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 1tq6_1_A DATA FIRST_RESID 12 DATA SEQUENCE ENNDLPSSFT GYFKKFNTGR KIISQEILNL IELRMRKGNI QLTNSAISDA DATA SEQUENCE LKEIDSSVLN VAVTGETGSG KSSFINTLRG IGNEEEGAAK TGVVEVTMER DATA SEQUENCE HPYKHPNIPN VVFWDLPGIG STNFPPDTYL EKMKFYEYDF FIIISATRFK DATA SEQUENCE KNDIDIAKAI SAMKKEFYFV RTKVDSDITN EADGEPQTFD KEKVLQDIRL DATA SEQUENCE NCVNTFRENG IAEPPIFLLS NKNVCHYDFP VLMDKLISDL PIYKRHNFMV DATA SEQUENCE SLPNITDSVI EKKRQFLKQR IWLEGFAADL VNIIPSLTFL LDSDLETLKK DATA SEQUENCE SMKFYRTVFG VDETSLQRLA RDWEIEVDQV EAMIKSPAVF KPTDEETIQE DATA SEQUENCE RLSRYIQEFC LANGYLLPKN SFLKEIFYLK YYFLDMVTED AKTLLKEICL DATA SEQUENCE RN 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.630 176.600 0.050 0.000 1.382 12 E CA 0.000 56.427 56.400 0.044 0.000 0.976 12 E CB 0.000 29.731 29.700 0.052 0.000 0.812 13 N N 1.439 120.177 118.700 0.064 0.000 2.430 13 N HA 0.123 4.866 4.740 0.004 0.000 0.265 13 N C -0.399 175.157 175.510 0.077 0.000 1.100 13 N CA 0.252 53.346 53.050 0.073 0.000 0.961 13 N CB 0.348 38.890 38.487 0.091 0.000 1.075 13 N HN 0.341 nan 8.380 nan 0.000 0.478 14 N N 1.849 120.587 118.700 0.064 0.000 2.235 14 N HA -0.010 4.732 4.740 0.004 0.000 0.209 14 N C -0.925 174.624 175.510 0.065 0.000 1.122 14 N CA -0.003 53.080 53.050 0.055 0.000 0.845 14 N CB 0.218 38.728 38.487 0.038 0.000 1.004 14 N HN 0.649 nan 8.380 nan 0.000 0.499 15 D N 0.485 120.936 120.400 0.085 0.000 2.198 15 D HA 0.137 4.779 4.640 0.004 0.000 0.245 15 D C 0.983 177.367 176.300 0.140 0.000 1.079 15 D CA -0.549 53.509 54.000 0.096 0.000 0.854 15 D CB 1.450 42.304 40.800 0.089 0.000 1.148 15 D HN -0.202 nan 8.370 nan 0.000 0.456 16 L N 6.468 127.775 121.223 0.141 0.000 1.973 16 L HA 0.169 4.511 4.340 0.004 0.000 0.208 16 L C -1.094 175.927 176.870 0.252 0.000 1.073 16 L CA 1.463 56.428 54.840 0.208 0.000 0.746 16 L CB -1.054 41.103 42.059 0.164 0.000 0.891 16 L HN 0.481 nan 8.230 nan 0.000 0.433 17 P HA -0.215 nan 4.420 nan 0.000 0.216 17 P C 2.009 179.448 177.300 0.233 0.000 1.157 17 P CA 2.107 65.309 63.100 0.169 0.000 0.880 17 P CB -0.120 31.640 31.700 0.101 0.000 0.791 18 S N -1.390 114.423 115.700 0.189 0.000 2.356 18 S HA -0.145 4.328 4.470 0.004 0.000 0.223 18 S C 2.110 176.848 174.600 0.230 0.000 1.032 18 S CA 1.928 60.236 58.200 0.180 0.000 1.005 18 S CB -1.047 62.233 63.200 0.134 0.000 0.867 18 S HN 0.030 nan 8.310 nan 0.000 0.449 19 S N 0.508 116.373 115.700 0.276 0.000 2.402 19 S HA 0.016 4.488 4.470 0.004 0.000 0.229 19 S C 1.371 176.271 174.600 0.499 0.000 1.021 19 S CA 1.074 59.486 58.200 0.353 0.000 0.974 19 S CB -0.522 62.900 63.200 0.371 0.000 0.800 19 S HN 0.674 nan 8.310 nan 0.000 0.484 20 F N 3.058 123.183 119.950 0.291 0.000 2.075 20 F HA -0.170 4.358 4.527 0.002 0.000 0.297 20 F C 2.587 178.655 175.800 0.447 0.000 1.113 20 F CA 1.927 60.014 58.000 0.145 0.000 1.218 20 F CB -0.921 37.824 39.000 -0.424 0.000 0.984 20 F HN 0.274 nan 8.300 nan 0.000 0.472 21 T N -2.606 112.078 114.554 0.216 0.000 3.067 21 T HA 0.137 4.490 4.350 0.004 0.000 0.261 21 T C 2.156 176.989 174.700 0.221 0.000 1.110 21 T CA 0.596 62.800 62.100 0.173 0.000 1.113 21 T CB -0.937 68.044 68.868 0.189 0.000 0.917 21 T HN 0.305 nan 8.240 nan 0.000 0.499 22 G N -0.240 108.686 108.800 0.210 0.000 2.534 22 G HA2 -0.106 3.856 3.960 0.004 0.000 0.217 22 G HA3 -0.106 3.856 3.960 0.004 0.000 0.217 22 G C 1.167 176.127 174.900 0.099 0.000 1.128 22 G CA 0.297 45.484 45.100 0.146 0.000 0.784 22 G HN 0.534 nan 8.290 nan 0.000 0.542 23 Y N 0.850 121.108 120.300 -0.070 0.000 2.200 23 Y HA 0.021 4.573 4.550 0.003 0.000 0.290 23 Y C 2.042 177.769 175.900 -0.288 0.000 1.137 23 Y CA 0.984 58.845 58.100 -0.399 0.000 1.163 23 Y CB -0.210 37.631 38.460 -1.032 0.000 0.988 23 Y HN 0.180 nan 8.280 nan 0.000 0.518 24 F N 0.357 120.271 119.950 -0.060 0.000 2.546 24 F HA -0.049 4.482 4.527 0.006 0.000 0.298 24 F C 1.925 177.770 175.800 0.075 0.000 1.120 24 F CA 1.037 59.059 58.000 0.037 0.000 1.456 24 F CB -0.370 38.609 39.000 -0.034 0.000 1.088 24 F HN -0.069 nan 8.300 nan 0.000 0.572 25 K N 0.379 120.836 120.400 0.095 0.000 2.555 25 K HA -0.055 4.268 4.320 0.004 0.000 0.193 25 K C 1.065 177.585 176.600 -0.133 0.000 1.032 25 K CA 0.487 56.782 56.287 0.013 0.000 1.004 25 K CB -0.106 32.392 32.500 -0.003 0.000 0.804 25 K HN 0.244 nan 8.250 nan 0.000 0.496 26 K N 0.398 120.590 120.400 -0.347 0.000 2.504 26 K HA 0.106 4.428 4.320 0.004 0.000 0.199 26 K C -0.712 175.237 176.600 -1.086 0.000 1.028 26 K CA 0.197 56.032 56.287 -0.752 0.000 1.164 26 K CB 0.211 32.051 32.500 -1.100 0.000 0.877 26 K HN -0.054 nan 8.250 nan 0.000 0.508 27 F N -0.104 119.732 119.950 -0.191 0.000 2.601 27 F HA 0.269 4.798 4.527 0.004 0.000 0.309 27 F C 0.205 175.957 175.800 -0.079 0.000 1.089 27 F CA -1.540 56.375 58.000 -0.141 0.000 0.940 27 F CB 0.794 39.696 39.000 -0.164 0.000 1.273 27 F HN -0.164 nan 8.300 nan 0.000 0.450 28 N N 0.600 119.372 118.700 0.120 0.000 2.395 28 N HA -0.005 4.737 4.740 0.004 0.000 0.246 28 N C 1.347 176.905 175.510 0.079 0.000 1.246 28 N CA 0.842 53.937 53.050 0.075 0.000 0.879 28 N CB 0.995 39.526 38.487 0.072 0.000 1.098 28 N HN 0.903 nan 8.380 nan 0.000 0.444 29 T N -1.423 113.167 114.554 0.059 0.000 2.760 29 T HA -0.165 4.187 4.350 0.004 0.000 0.269 29 T C 1.650 176.383 174.700 0.055 0.000 1.047 29 T CA 1.452 63.583 62.100 0.052 0.000 1.139 29 T CB -0.486 68.408 68.868 0.044 0.000 0.855 29 T HN 0.605 nan 8.240 nan 0.000 0.471 30 G N 0.447 109.290 108.800 0.071 0.000 2.777 30 G HA2 0.115 4.077 3.960 0.004 0.000 0.211 30 G HA3 0.115 4.077 3.960 0.004 0.000 0.211 30 G C 1.482 176.447 174.900 0.109 0.000 1.149 30 G CA -0.469 44.687 45.100 0.093 0.000 0.785 30 G HN 0.500 nan 8.290 nan 0.000 0.536 31 R N -0.028 120.510 120.500 0.064 0.000 2.609 31 R HA 0.249 4.591 4.340 0.004 0.000 0.326 31 R C -0.002 176.078 176.300 -0.365 0.000 1.090 31 R CA -0.157 55.923 56.100 -0.032 0.000 1.072 31 R CB 0.390 30.750 30.300 0.101 0.000 1.330 31 R HN 0.115 nan 8.270 nan 0.000 0.572 32 K N 0.898 121.163 120.400 -0.224 0.000 2.098 32 K HA 0.232 4.555 4.320 0.004 0.000 0.261 32 K C 0.971 177.392 176.600 -0.298 0.000 0.987 32 K CA -0.261 55.879 56.287 -0.245 0.000 0.916 32 K CB 1.218 33.680 32.500 -0.064 0.000 1.039 32 K HN 0.111 nan 8.250 nan 0.000 0.455 33 I N 0.154 120.575 120.570 -0.248 0.000 4.018 33 I HA 0.364 4.537 4.170 0.004 0.000 0.337 33 I C -0.099 176.042 176.117 0.040 0.000 1.327 33 I CA -0.057 61.203 61.300 -0.067 0.000 1.100 33 I CB 0.454 38.463 38.000 0.016 0.000 1.025 33 I HN 0.376 nan 8.210 nan 0.000 0.396 34 I N 1.450 122.004 120.570 -0.028 0.000 2.722 34 I HA 0.430 4.602 4.170 0.004 0.000 0.295 34 I C -0.048 176.020 176.117 -0.082 0.000 1.161 34 I CA -0.610 60.661 61.300 -0.048 0.000 1.032 34 I CB 2.366 40.287 38.000 -0.133 0.000 1.244 34 I HN 0.253 nan 8.210 nan 0.000 0.421 35 S N 4.580 120.259 115.700 -0.035 0.000 2.614 35 S HA 0.142 4.615 4.470 0.004 0.000 0.265 35 S C 0.695 175.251 174.600 -0.074 0.000 1.303 35 S CA -0.131 58.051 58.200 -0.030 0.000 1.000 35 S CB 1.612 64.821 63.200 0.015 0.000 0.935 35 S HN 0.774 nan 8.310 nan 0.000 0.551 36 Q N 0.770 120.541 119.800 -0.049 0.000 2.084 36 Q HA -0.108 4.234 4.340 0.004 0.000 0.202 36 Q C 1.745 177.721 176.000 -0.040 0.000 0.978 36 Q CA 2.201 57.973 55.803 -0.052 0.000 0.844 36 Q CB -0.655 28.071 28.738 -0.020 0.000 0.898 36 Q HN 0.886 nan 8.270 nan 0.000 0.426 37 E N 0.010 120.198 120.200 -0.020 0.000 2.038 37 E HA -0.167 4.186 4.350 0.004 0.000 0.195 37 E C 1.954 178.543 176.600 -0.019 0.000 1.000 37 E CA 1.621 58.015 56.400 -0.011 0.000 0.803 37 E CB -0.346 29.354 29.700 0.000 0.000 0.750 37 E HN 0.413 nan 8.360 nan 0.000 0.448 38 I N 0.202 120.756 120.570 -0.026 0.000 2.286 38 I HA -0.205 3.967 4.170 0.004 0.000 0.248 38 I C 2.142 178.235 176.117 -0.040 0.000 1.115 38 I CA 0.450 61.732 61.300 -0.030 0.000 1.392 38 I CB -0.121 37.863 38.000 -0.028 0.000 1.065 38 I HN 0.135 nan 8.210 nan 0.000 0.418 39 L N 1.156 122.332 121.223 -0.079 0.000 2.131 39 L HA -0.175 4.168 4.340 0.004 0.000 0.210 39 L C 2.059 178.931 176.870 0.003 0.000 1.092 39 L CA 1.836 56.622 54.840 -0.091 0.000 0.759 39 L CB -0.909 41.009 42.059 -0.234 0.000 0.903 39 L HN 0.211 nan 8.230 nan 0.000 0.435 40 N N -0.602 118.094 118.700 -0.006 0.000 2.142 40 N HA -0.167 4.575 4.740 0.004 0.000 0.186 40 N C 1.927 177.443 175.510 0.010 0.000 1.023 40 N CA 1.270 54.328 53.050 0.013 0.000 0.852 40 N CB -0.452 38.038 38.487 0.006 0.000 0.998 40 N HN 0.359 nan 8.380 nan 0.000 0.424 41 L N 1.174 122.395 121.223 -0.004 0.000 1.990 41 L HA -0.171 4.171 4.340 0.004 0.000 0.213 41 L C 1.940 178.796 176.870 -0.022 0.000 1.072 41 L CA 1.476 56.308 54.840 -0.013 0.000 0.755 41 L CB -0.428 41.620 42.059 -0.018 0.000 0.889 41 L HN 0.098 nan 8.230 nan 0.000 0.432 42 I N -0.226 120.330 120.570 -0.022 0.000 2.163 42 I HA -0.357 3.815 4.170 0.004 0.000 0.243 42 I C 2.594 178.654 176.117 -0.095 0.000 1.085 42 I CA 1.597 62.853 61.300 -0.073 0.000 1.347 42 I CB -0.437 37.530 38.000 -0.055 0.000 1.044 42 I HN 0.394 nan 8.210 nan 0.000 0.408 43 E N 0.786 120.982 120.200 -0.006 0.000 2.077 43 E HA -0.208 4.145 4.350 0.004 0.000 0.193 43 E C 2.334 178.932 176.600 -0.004 0.000 0.989 43 E CA 1.012 57.422 56.400 0.016 0.000 0.800 43 E CB 0.124 29.883 29.700 0.099 0.000 0.746 43 E HN 0.299 nan 8.360 nan 0.000 0.452 44 L N 0.770 121.992 121.223 -0.002 0.000 2.013 44 L HA -0.214 4.128 4.340 0.004 0.000 0.212 44 L C 2.582 179.441 176.870 -0.017 0.000 1.073 44 L CA 1.608 56.445 54.840 -0.004 0.000 0.753 44 L CB -1.068 40.988 42.059 -0.004 0.000 0.890 44 L HN 0.096 nan 8.230 nan 0.000 0.432 45 R N -0.618 119.861 120.500 -0.034 0.000 2.073 45 R HA -0.161 4.181 4.340 0.004 0.000 0.234 45 R C 2.282 178.553 176.300 -0.048 0.000 1.134 45 R CA 1.572 57.647 56.100 -0.042 0.000 0.952 45 R CB -0.592 29.675 30.300 -0.056 0.000 0.850 45 R HN 0.260 nan 8.270 nan 0.000 0.433 46 M N -0.415 119.141 119.600 -0.074 0.000 2.108 46 M HA -0.212 4.270 4.480 0.004 0.000 0.261 46 M C 2.188 178.472 176.300 -0.026 0.000 1.066 46 M CA 1.693 56.948 55.300 -0.075 0.000 1.107 46 M CB -0.082 32.433 32.600 -0.141 0.000 1.356 46 M HN 0.036 nan 8.290 nan 0.000 0.406 47 R N 0.095 120.589 120.500 -0.011 0.000 2.083 47 R HA -0.161 4.181 4.340 0.004 0.000 0.237 47 R C 1.876 178.178 176.300 0.004 0.000 1.137 47 R CA 1.540 57.646 56.100 0.009 0.000 0.951 47 R CB -0.044 30.265 30.300 0.015 0.000 0.851 47 R HN 0.196 nan 8.270 nan 0.000 0.434 48 K N -1.027 119.371 120.400 -0.004 0.000 2.362 48 K HA 0.015 4.337 4.320 0.004 0.000 0.200 48 K C 1.214 177.810 176.600 -0.006 0.000 1.046 48 K CA 1.093 57.377 56.287 -0.004 0.000 0.952 48 K CB -0.085 32.410 32.500 -0.008 0.000 0.753 48 K HN 0.524 nan 8.250 nan 0.000 0.466 49 G N 1.717 110.511 108.800 -0.010 0.000 2.157 49 G HA2 -0.311 3.652 3.960 0.004 0.000 0.248 49 G HA3 -0.311 3.652 3.960 0.004 0.000 0.248 49 G C 0.016 174.906 174.900 -0.017 0.000 0.979 49 G CA 0.246 45.340 45.100 -0.011 0.000 0.650 49 G HN 0.492 nan 8.290 nan 0.000 0.529 50 N N 0.687 119.374 118.700 -0.021 0.000 2.671 50 N HA 0.368 5.111 4.740 0.004 0.000 0.274 50 N C 1.998 177.489 175.510 -0.031 0.000 1.188 50 N CA -0.406 52.630 53.050 -0.023 0.000 1.065 50 N CB -0.174 38.300 38.487 -0.023 0.000 1.415 50 N HN 0.376 nan 8.380 nan 0.000 0.511 51 I N 1.448 122.001 120.570 -0.028 0.000 2.151 51 I HA -0.349 3.823 4.170 0.004 0.000 0.243 51 I C 2.528 178.625 176.117 -0.033 0.000 1.080 51 I CA 1.294 62.574 61.300 -0.033 0.000 1.339 51 I CB -0.316 37.668 38.000 -0.026 0.000 1.039 51 I HN 0.687 nan 8.210 nan 0.000 0.409 52 Q N 1.064 120.848 119.800 -0.026 0.000 2.096 52 Q HA -0.206 4.136 4.340 0.004 0.000 0.204 52 Q C 2.352 178.335 176.000 -0.029 0.000 0.982 52 Q CA 1.531 57.320 55.803 -0.024 0.000 0.850 52 Q CB 0.036 28.763 28.738 -0.019 0.000 0.901 52 Q HN 0.550 nan 8.270 nan 0.000 0.422 53 L N 0.055 121.259 121.223 -0.031 0.000 2.179 53 L HA -0.094 4.248 4.340 0.004 0.000 0.208 53 L C 2.735 179.577 176.870 -0.047 0.000 1.096 53 L CA 1.497 56.317 54.840 -0.034 0.000 0.779 53 L CB -0.624 41.417 42.059 -0.031 0.000 0.922 53 L HN 0.414 nan 8.230 nan 0.000 0.443 54 T N -3.002 111.516 114.554 -0.060 0.000 2.904 54 T HA -0.086 4.266 4.350 0.004 0.000 0.267 54 T C 1.675 176.323 174.700 -0.087 0.000 1.059 54 T CA 0.898 62.943 62.100 -0.091 0.000 1.137 54 T CB -0.181 68.613 68.868 -0.124 0.000 0.879 54 T HN 0.211 nan 8.240 nan 0.000 0.467 55 N N 1.340 120.003 118.700 -0.063 0.000 2.142 55 N HA -0.042 4.700 4.740 0.004 0.000 0.186 55 N C 2.196 177.683 175.510 -0.038 0.000 1.023 55 N CA 1.415 54.436 53.050 -0.048 0.000 0.852 55 N CB -0.737 37.730 38.487 -0.034 0.000 0.998 55 N HN 0.482 nan 8.380 nan 0.000 0.424 56 S N 0.670 116.349 115.700 -0.036 0.000 2.368 56 S HA -0.037 4.435 4.470 0.004 0.000 0.225 56 S C 1.996 176.577 174.600 -0.032 0.000 1.030 56 S CA 1.237 59.420 58.200 -0.030 0.000 0.999 56 S CB -0.202 62.981 63.200 -0.028 0.000 0.844 56 S HN 0.387 nan 8.310 nan 0.000 0.459 57 A N 1.616 124.412 122.820 -0.040 0.000 1.858 57 A HA -0.020 4.302 4.320 0.004 0.000 0.216 57 A C 2.109 179.675 177.584 -0.030 0.000 1.190 57 A CA 1.630 53.644 52.037 -0.039 0.000 0.617 57 A CB -0.886 18.085 19.000 -0.049 0.000 0.827 57 A HN 0.619 nan 8.150 nan 0.000 0.443 58 I N -0.517 120.032 120.570 -0.034 0.000 2.099 58 I HA -0.271 3.901 4.170 0.004 0.000 0.239 58 I C 2.860 178.976 176.117 -0.002 0.000 1.066 58 I CA 1.673 62.969 61.300 -0.007 0.000 1.324 58 I CB -0.527 37.466 38.000 -0.012 0.000 1.037 58 I HN 0.457 nan 8.210 nan 0.000 0.401 59 S N 0.825 116.517 115.700 -0.012 0.000 2.380 59 S HA -0.284 4.188 4.470 0.004 0.000 0.229 59 S C 1.738 176.328 174.600 -0.016 0.000 1.043 59 S CA 2.284 60.477 58.200 -0.012 0.000 1.038 59 S CB -0.437 62.754 63.200 -0.015 0.000 0.872 59 S HN 0.386 nan 8.310 nan 0.000 0.456 60 D N 1.313 121.700 120.400 -0.021 0.000 2.097 60 D HA 0.010 4.653 4.640 0.004 0.000 0.195 60 D C 2.385 178.668 176.300 -0.028 0.000 0.989 60 D CA 1.357 55.340 54.000 -0.028 0.000 0.827 60 D CB -0.898 39.882 40.800 -0.033 0.000 0.966 60 D HN 0.534 nan 8.370 nan 0.000 0.456 61 A N 0.919 123.728 122.820 -0.018 0.000 1.917 61 A HA -0.166 4.156 4.320 0.004 0.000 0.219 61 A C 2.393 179.976 177.584 -0.001 0.000 1.182 61 A CA 1.139 53.172 52.037 -0.007 0.000 0.633 61 A CB -0.833 18.172 19.000 0.009 0.000 0.819 61 A HN 0.231 nan 8.150 nan 0.000 0.448 62 L N -1.058 120.163 121.223 -0.003 0.000 2.217 62 L HA -0.105 4.237 4.340 0.004 0.000 0.211 62 L C 2.632 179.485 176.870 -0.028 0.000 1.107 62 L CA 1.144 55.973 54.840 -0.017 0.000 0.783 62 L CB -0.411 41.640 42.059 -0.012 0.000 0.919 62 L HN 0.347 nan 8.230 nan 0.000 0.442 63 K N 0.960 121.345 120.400 -0.024 0.000 2.026 63 K HA -0.236 4.086 4.320 0.004 0.000 0.208 63 K C 1.872 178.456 176.600 -0.027 0.000 1.048 63 K CA 1.680 57.951 56.287 -0.026 0.000 0.929 63 K CB 0.023 32.505 32.500 -0.029 0.000 0.713 63 K HN 0.353 nan 8.250 nan 0.000 0.439 64 E N 0.455 120.632 120.200 -0.038 0.000 2.023 64 E HA -0.184 4.169 4.350 0.004 0.000 0.196 64 E C 2.246 178.858 176.600 0.021 0.000 1.003 64 E CA 1.522 57.886 56.400 -0.059 0.000 0.809 64 E CB -0.197 29.434 29.700 -0.116 0.000 0.755 64 E HN 0.283 nan 8.360 nan 0.000 0.449 65 I N 1.605 122.205 120.570 0.050 0.000 2.113 65 I HA -0.362 3.810 4.170 0.004 0.000 0.242 65 I C 2.161 178.320 176.117 0.069 0.000 1.064 65 I CA 1.713 63.066 61.300 0.088 0.000 1.320 65 I CB -0.377 37.612 38.000 -0.017 0.000 1.028 65 I HN 0.244 nan 8.210 nan 0.000 0.406 66 D N 0.362 120.767 120.400 0.007 0.000 2.084 66 D HA -0.133 4.509 4.640 0.004 0.000 0.196 66 D C 2.289 178.622 176.300 0.055 0.000 0.985 66 D CA 1.936 55.950 54.000 0.024 0.000 0.826 66 D CB -0.362 40.429 40.800 -0.014 0.000 0.978 66 D HN 0.374 nan 8.370 nan 0.000 0.456 67 S N 0.016 115.738 115.700 0.036 0.000 2.584 67 S HA -0.064 4.408 4.470 0.004 0.000 0.240 67 S C 1.109 175.747 174.600 0.064 0.000 0.975 67 S CA -0.005 58.216 58.200 0.036 0.000 0.949 67 S CB -0.248 62.957 63.200 0.008 0.000 0.761 67 S HN 0.008 nan 8.310 nan 0.000 0.536 68 S N 1.113 116.879 115.700 0.109 0.000 2.525 68 S HA 0.323 4.796 4.470 0.004 0.000 0.285 68 S C -0.274 174.392 174.600 0.111 0.000 1.283 68 S CA -0.483 57.814 58.200 0.161 0.000 1.072 68 S CB 0.259 63.614 63.200 0.258 0.000 0.867 68 S HN 0.294 nan 8.310 nan 0.000 0.492 69 V N 6.417 126.382 119.914 0.085 0.000 2.483 69 V HA 0.553 4.675 4.120 0.004 0.000 0.295 69 V C -0.343 175.755 176.094 0.006 0.000 1.035 69 V CA -0.767 61.563 62.300 0.051 0.000 0.896 69 V CB 1.620 33.472 31.823 0.048 0.000 0.986 69 V HN 0.775 nan 8.190 nan 0.000 0.447 70 L N 5.649 126.859 121.223 -0.022 0.000 2.343 70 L HA 0.574 4.916 4.340 0.004 0.000 0.278 70 L C -0.389 176.429 176.870 -0.087 0.000 0.996 70 L CA -0.030 54.741 54.840 -0.114 0.000 0.831 70 L CB 1.681 43.634 42.059 -0.177 0.000 1.232 70 L HN 0.566 nan 8.230 nan 0.000 0.413 71 N N 4.634 123.312 118.700 -0.037 0.000 2.444 71 N HA 0.413 5.155 4.740 0.004 0.000 0.262 71 N C -1.229 174.404 175.510 0.204 0.000 0.974 71 N CA -0.322 52.847 53.050 0.199 0.000 0.933 71 N CB 2.458 41.097 38.487 0.253 0.000 1.137 71 N HN 0.236 nan 8.380 nan 0.000 0.498 72 V N 1.459 121.508 119.914 0.226 0.000 2.357 72 V HA 0.519 4.642 4.120 0.004 0.000 0.284 72 V C 0.157 176.414 176.094 0.273 0.000 1.018 72 V CA -0.946 61.488 62.300 0.224 0.000 0.841 72 V CB 1.191 33.102 31.823 0.147 0.000 0.991 72 V HN 0.698 nan 8.190 nan 0.000 0.437 73 A N 5.206 128.015 122.820 -0.019 0.000 2.274 73 A HA 0.796 5.118 4.320 0.004 0.000 0.309 73 A C -0.545 176.905 177.584 -0.224 0.000 1.226 73 A CA -0.420 51.407 52.037 -0.350 0.000 0.853 73 A CB 0.971 19.206 19.000 -1.275 0.000 1.146 73 A HN 0.690 nan 8.150 nan 0.000 0.518 74 V N 2.531 122.401 119.914 -0.074 0.000 2.444 74 V HA 0.637 4.759 4.120 0.004 0.000 0.294 74 V C 0.304 176.339 176.094 -0.099 0.000 1.022 74 V CA -0.276 61.973 62.300 -0.085 0.000 0.850 74 V CB 1.383 33.269 31.823 0.105 0.000 0.992 74 V HN 1.000 nan 8.190 nan 0.000 0.426 75 T N 2.775 117.214 114.554 -0.193 0.000 2.916 75 T HA 0.944 5.296 4.350 0.004 0.000 0.292 75 T C -0.230 174.439 174.700 -0.051 0.000 1.064 75 T CA 0.294 62.364 62.100 -0.049 0.000 1.011 75 T CB 1.897 70.787 68.868 0.036 0.000 1.152 75 T HN 1.457 nan 8.240 nan 0.000 0.510 76 G N 1.715 110.520 108.800 0.009 0.000 2.350 76 G HA2 0.382 4.344 3.960 0.004 0.000 0.304 76 G HA3 0.382 4.344 3.960 0.004 0.000 0.304 76 G C -1.681 173.221 174.900 0.003 0.000 1.421 76 G CA -0.790 44.301 45.100 -0.015 0.000 0.934 76 G HN 0.655 nan 8.290 nan 0.000 0.632 77 E N 0.260 120.456 120.200 -0.007 0.000 2.371 77 E HA 0.504 4.857 4.350 0.004 0.000 0.257 77 E C 0.902 177.501 176.600 -0.001 0.000 1.134 77 E CA -0.204 56.197 56.400 0.002 0.000 0.919 77 E CB 0.367 30.067 29.700 0.000 0.000 1.025 77 E HN 0.503 nan 8.360 nan 0.000 0.438 78 T N 0.476 115.035 114.554 0.008 0.000 2.906 78 T HA 0.306 4.658 4.350 0.004 0.000 0.320 78 T C 1.118 175.815 174.700 -0.006 0.000 1.088 78 T CA 0.850 62.954 62.100 0.006 0.000 1.120 78 T CB 0.220 69.096 68.868 0.013 0.000 1.000 78 T HN 0.658 nan 8.240 nan 0.000 0.550 79 G N 1.331 110.125 108.800 -0.009 0.000 2.155 79 G HA2 -0.332 3.631 3.960 0.004 0.000 0.257 79 G HA3 -0.332 3.631 3.960 0.004 0.000 0.257 79 G C 1.042 175.926 174.900 -0.028 0.000 0.983 79 G CA 0.774 45.865 45.100 -0.014 0.000 0.676 79 G HN 0.997 nan 8.290 nan 0.000 0.528 80 S N -1.240 114.436 115.700 -0.040 0.000 2.496 80 S HA 0.409 4.881 4.470 0.004 0.000 0.224 80 S C 2.144 176.696 174.600 -0.081 0.000 0.996 80 S CA 1.356 59.513 58.200 -0.071 0.000 0.927 80 S CB 0.327 63.474 63.200 -0.088 0.000 0.774 80 S HN 2.316 nan 8.310 nan 0.000 0.524 81 G N 1.387 110.158 108.800 -0.049 0.000 2.168 81 G HA2 -0.235 3.728 3.960 0.004 0.000 0.197 81 G HA3 -0.235 3.728 3.960 0.004 0.000 0.197 81 G C 0.657 175.554 174.900 -0.004 0.000 0.997 81 G CA 0.287 45.373 45.100 -0.022 0.000 0.658 81 G HN 0.427 nan 8.290 nan 0.000 0.513 82 K N 0.595 120.973 120.400 -0.035 0.000 2.113 82 K HA -0.090 4.232 4.320 0.004 0.000 0.208 82 K C 2.507 179.124 176.600 0.028 0.000 1.047 82 K CA 2.010 58.287 56.287 -0.016 0.000 0.928 82 K CB -0.207 32.277 32.500 -0.027 0.000 0.716 82 K HN 0.403 nan 8.250 nan 0.000 0.446 83 S N 0.047 115.737 115.700 -0.017 0.000 2.348 83 S HA -0.059 4.413 4.470 0.004 0.000 0.219 83 S C 1.937 176.494 174.600 -0.071 0.000 1.033 83 S CA 1.219 59.373 58.200 -0.077 0.000 0.974 83 S CB -0.091 63.061 63.200 -0.080 0.000 0.868 83 S HN 0.302 nan 8.310 nan 0.000 0.459 84 S N 1.496 117.183 115.700 -0.020 0.000 2.387 84 S HA -0.128 4.344 4.470 0.004 0.000 0.230 84 S C 1.505 176.111 174.600 0.011 0.000 1.035 84 S CA 1.310 59.502 58.200 -0.014 0.000 1.014 84 S CB -0.490 62.723 63.200 0.022 0.000 0.836 84 S HN 0.510 nan 8.310 nan 0.000 0.466 85 F N 2.172 122.071 119.950 -0.085 0.000 2.031 85 F HA -0.096 4.433 4.527 0.003 0.000 0.295 85 F C 1.997 177.700 175.800 -0.161 0.000 1.133 85 F CA 1.274 59.233 58.000 -0.069 0.000 1.188 85 F CB -0.563 38.386 39.000 -0.086 0.000 0.974 85 F HN 0.084 nan 8.300 nan 0.000 0.473 86 I N 0.597 121.076 120.570 -0.152 0.000 2.248 86 I HA -0.385 3.787 4.170 0.004 0.000 0.248 86 I C 1.969 177.761 176.117 -0.542 0.000 1.107 86 I CA 1.445 62.486 61.300 -0.431 0.000 1.373 86 I CB -0.601 37.222 38.000 -0.296 0.000 1.055 86 I HN 0.289 nan 8.210 nan 0.000 0.418 87 N N 0.105 118.588 118.700 -0.361 0.000 2.216 87 N HA -0.113 4.629 4.740 0.004 0.000 0.183 87 N C 1.834 177.160 175.510 -0.308 0.000 1.017 87 N CA 1.581 54.446 53.050 -0.309 0.000 0.861 87 N CB -0.580 37.780 38.487 -0.212 0.000 0.986 87 N HN 0.294 nan 8.380 nan 0.000 0.428 88 T N 2.204 116.583 114.554 -0.292 0.000 2.746 88 T HA -0.009 4.343 4.350 0.004 0.000 0.267 88 T C 1.749 176.241 174.700 -0.346 0.000 1.039 88 T CA 0.477 62.409 62.100 -0.280 0.000 1.142 88 T CB -0.039 68.700 68.868 -0.215 0.000 0.866 88 T HN 0.064 nan 8.240 nan 0.000 0.444 89 L N 0.939 121.864 121.223 -0.497 0.000 2.456 89 L HA 0.092 4.434 4.340 0.004 0.000 0.224 89 L C 1.995 178.647 176.870 -0.364 0.000 1.148 89 L CA 1.516 56.060 54.840 -0.492 0.000 0.825 89 L CB -0.825 40.746 42.059 -0.814 0.000 0.937 89 L HN 0.297 nan 8.230 nan 0.000 0.450 90 R N -1.218 119.043 120.500 -0.398 0.000 2.397 90 R HA 0.242 4.584 4.340 0.004 0.000 0.241 90 R C 1.220 177.349 176.300 -0.285 0.000 0.914 90 R CA 0.569 56.478 56.100 -0.318 0.000 1.071 90 R CB 0.406 30.498 30.300 -0.347 0.000 1.116 90 R HN 0.276 nan 8.270 nan 0.000 0.524 91 G N 1.656 110.323 108.800 -0.220 0.000 2.160 91 G HA2 -0.222 3.740 3.960 0.004 0.000 0.251 91 G HA3 -0.222 3.740 3.960 0.004 0.000 0.251 91 G C 0.021 174.818 174.900 -0.172 0.000 1.008 91 G CA -0.009 44.985 45.100 -0.178 0.000 0.724 91 G HN 0.121 nan 8.290 nan 0.000 0.514 92 I N 0.748 121.208 120.570 -0.184 0.000 2.525 92 I HA 0.614 4.786 4.170 0.004 0.000 0.301 92 I C 1.303 177.340 176.117 -0.135 0.000 0.992 92 I CA -0.680 60.530 61.300 -0.149 0.000 1.162 92 I CB 0.945 38.859 38.000 -0.143 0.000 1.332 92 I HN 0.130 nan 8.210 nan 0.000 0.458 93 G N 2.839 111.574 108.800 -0.108 0.000 2.634 93 G HA2 0.064 4.026 3.960 0.004 0.000 0.255 93 G HA3 0.064 4.026 3.960 0.004 0.000 0.255 93 G C 0.336 175.184 174.900 -0.087 0.000 1.205 93 G CA -0.333 44.711 45.100 -0.093 0.000 0.884 93 G HN 0.667 nan 8.290 nan 0.000 0.549 94 N N 0.118 118.773 118.700 -0.074 0.000 2.466 94 N HA 0.148 4.890 4.740 0.004 0.000 0.211 94 N C 0.434 175.912 175.510 -0.052 0.000 1.256 94 N CA 0.390 53.400 53.050 -0.067 0.000 0.840 94 N CB 0.397 38.852 38.487 -0.053 0.000 1.079 94 N HN 0.652 nan 8.380 nan 0.000 0.466 95 E N -2.573 117.597 120.200 -0.051 0.000 2.436 95 E HA 0.077 4.429 4.350 0.004 0.000 0.167 95 E C -0.391 176.187 176.600 -0.037 0.000 0.898 95 E CA -0.157 56.219 56.400 -0.038 0.000 1.354 95 E CB -0.830 28.851 29.700 -0.032 0.000 1.442 95 E HN 0.163 nan 8.360 nan 0.000 0.671 96 E N 1.531 121.703 120.200 -0.046 0.000 2.373 96 E HA 0.129 4.481 4.350 0.004 0.000 0.263 96 E C -0.311 176.271 176.600 -0.029 0.000 1.073 96 E CA -0.388 55.986 56.400 -0.043 0.000 0.894 96 E CB 0.788 30.454 29.700 -0.057 0.000 1.008 96 E HN 0.195 nan 8.360 nan 0.000 0.420 97 E N 0.693 120.880 120.200 -0.023 0.000 2.498 97 E HA -0.004 4.348 4.350 0.004 0.000 0.252 97 E C 0.237 176.836 176.600 -0.001 0.000 1.025 97 E CA 0.739 57.133 56.400 -0.010 0.000 0.938 97 E CB -0.161 29.533 29.700 -0.010 0.000 0.947 97 E HN 0.736 nan 8.360 nan 0.000 0.478 98 G N 2.495 111.307 108.800 0.019 0.000 2.135 98 G HA2 -0.134 3.828 3.960 0.004 0.000 0.183 98 G HA3 -0.134 3.828 3.960 0.004 0.000 0.183 98 G C -0.083 174.869 174.900 0.088 0.000 1.004 98 G CA -0.205 44.927 45.100 0.054 0.000 0.677 98 G HN 0.783 nan 8.290 nan 0.000 0.512 99 A N -0.270 122.578 122.820 0.047 0.000 2.306 99 A HA 0.997 5.320 4.320 0.004 0.000 0.330 99 A C 0.699 178.287 177.584 0.008 0.000 1.146 99 A CA 0.470 52.504 52.037 -0.006 0.000 0.827 99 A CB 1.161 20.128 19.000 -0.054 0.000 1.178 99 A HN 2.050 nan 8.150 nan 0.000 0.490 100 A N 1.443 124.149 122.820 -0.190 0.000 2.401 100 A HA 0.512 4.835 4.320 0.004 0.000 0.259 100 A C 0.353 177.867 177.584 -0.116 0.000 1.103 100 A CA -0.026 51.847 52.037 -0.272 0.000 0.789 100 A CB 0.095 18.688 19.000 -0.679 0.000 1.035 100 A HN 0.812 nan 8.150 nan 0.000 0.491 101 K N 0.810 121.182 120.400 -0.046 0.000 2.185 101 K HA 0.490 4.812 4.320 0.004 0.000 0.240 101 K C -0.351 176.239 176.600 -0.017 0.000 0.983 101 K CA -0.492 55.778 56.287 -0.028 0.000 0.873 101 K CB 1.339 33.834 32.500 -0.009 0.000 1.118 101 K HN 0.682 nan 8.250 nan 0.000 0.441 102 T N 0.658 115.205 114.554 -0.011 0.000 2.907 102 T HA 0.175 4.527 4.350 0.004 0.000 0.298 102 T C 0.989 175.697 174.700 0.014 0.000 1.017 102 T CA 0.845 62.945 62.100 -0.000 0.000 1.118 102 T CB 0.892 69.758 68.868 -0.003 0.000 0.948 102 T HN 0.856 nan 8.240 nan 0.000 0.531 103 G N 1.663 110.477 108.800 0.025 0.000 2.249 103 G HA2 -0.322 3.640 3.960 0.004 0.000 0.269 103 G HA3 -0.322 3.640 3.960 0.004 0.000 0.269 103 G C 1.299 176.227 174.900 0.046 0.000 0.979 103 G CA 0.876 45.997 45.100 0.036 0.000 0.644 103 G HN 0.710 nan 8.290 nan 0.000 0.546 104 V N 1.127 121.066 119.914 0.042 0.000 2.287 104 V HA -0.200 3.922 4.120 0.004 0.000 0.248 104 V C 3.046 179.187 176.094 0.078 0.000 1.053 104 V CA 3.656 65.985 62.300 0.048 0.000 1.027 104 V CB -0.264 31.577 31.823 0.030 0.000 0.646 104 V HN 1.183 nan 8.190 nan 0.000 0.447 105 V N -1.904 118.072 119.914 0.103 0.000 2.719 105 V HA -0.044 4.078 4.120 0.004 0.000 0.252 105 V C 2.412 178.591 176.094 0.142 0.000 1.065 105 V CA 1.675 64.067 62.300 0.153 0.000 1.086 105 V CB -0.847 31.099 31.823 0.206 0.000 0.700 105 V HN 0.564 nan 8.190 nan 0.000 0.467 106 E N 1.389 121.656 120.200 0.112 0.000 2.051 106 E HA -0.117 4.235 4.350 0.004 0.000 0.192 106 E C 2.457 179.109 176.600 0.087 0.000 0.991 106 E CA 1.702 58.162 56.400 0.101 0.000 0.799 106 E CB -0.682 29.062 29.700 0.073 0.000 0.748 106 E HN 0.607 nan 8.360 nan 0.000 0.449 107 V N 1.606 121.563 119.914 0.072 0.000 2.295 107 V HA -0.224 3.898 4.120 0.004 0.000 0.246 107 V C 2.456 178.592 176.094 0.070 0.000 1.049 107 V CA 2.167 64.502 62.300 0.059 0.000 1.024 107 V CB -1.097 30.756 31.823 0.049 0.000 0.648 107 V HN 0.257 nan 8.190 nan 0.000 0.447 108 T N -1.003 113.604 114.554 0.089 0.000 2.720 108 T HA -0.208 4.144 4.350 0.004 0.000 0.268 108 T C 1.180 175.948 174.700 0.114 0.000 1.037 108 T CA 1.697 63.859 62.100 0.104 0.000 1.144 108 T CB -0.354 68.594 68.868 0.133 0.000 0.864 108 T HN 0.441 nan 8.240 nan 0.000 0.444 109 M N 0.310 119.989 119.600 0.131 0.000 2.620 109 M HA -0.164 4.318 4.480 0.004 0.000 0.208 109 M C -0.630 175.783 176.300 0.189 0.000 0.468 109 M CA 0.650 56.040 55.300 0.150 0.000 0.603 109 M CB -1.418 31.240 32.600 0.097 0.000 2.246 109 M HN 0.351 nan 8.290 nan 0.000 0.753 110 E N 0.046 120.366 120.200 0.199 0.000 2.352 110 E HA 0.400 4.752 4.350 0.004 0.000 0.280 110 E C -0.397 176.358 176.600 0.257 0.000 0.930 110 E CA -1.144 55.382 56.400 0.211 0.000 0.765 110 E CB 1.741 31.548 29.700 0.179 0.000 1.219 110 E HN 0.402 nan 8.360 nan 0.000 0.434 111 R N 2.298 122.969 120.500 0.285 0.000 2.449 111 R HA 0.161 4.503 4.340 0.004 0.000 0.296 111 R C -0.442 176.125 176.300 0.445 0.000 1.047 111 R CA -0.083 56.257 56.100 0.399 0.000 1.018 111 R CB 0.532 31.104 30.300 0.453 0.000 0.962 111 R HN 0.452 nan 8.270 nan 0.000 0.428 112 H N 5.394 124.663 119.070 0.331 0.000 2.587 112 H HA 0.376 4.934 4.556 0.004 0.000 0.325 112 H C -2.451 172.856 175.328 -0.034 0.000 1.012 112 H CA -2.468 53.655 56.048 0.125 0.000 1.213 112 H CB 2.002 31.806 29.762 0.070 0.000 1.431 112 H HN 0.608 nan 8.280 nan 0.000 0.492 113 P HA 0.127 nan 4.420 nan 0.000 0.277 113 P C -1.309 175.675 177.300 -0.526 0.000 1.240 113 P CA -0.307 62.270 63.100 -0.871 0.000 0.798 113 P CB 1.187 31.887 31.700 -1.666 0.000 0.979 114 Y N 0.170 120.352 120.300 -0.197 0.000 2.445 114 Y HA 0.299 4.851 4.550 0.003 0.000 0.332 114 Y C 0.698 176.632 175.900 0.057 0.000 1.037 114 Y CA -0.690 57.423 58.100 0.021 0.000 1.296 114 Y CB 1.495 40.023 38.460 0.114 0.000 1.099 114 Y HN 0.140 nan 8.280 nan 0.000 0.496 115 K N 1.869 122.317 120.400 0.080 0.000 2.355 115 K HA 0.054 4.377 4.320 0.004 0.000 0.270 115 K C 0.142 176.873 176.600 0.218 0.000 1.003 115 K CA -0.433 55.916 56.287 0.102 0.000 0.957 115 K CB 0.513 33.035 32.500 0.037 0.000 0.939 115 K HN 0.580 nan 8.250 nan 0.000 0.482 116 H N 3.483 122.666 119.070 0.188 0.000 2.764 116 H HA 0.011 4.570 4.556 0.004 0.000 0.341 116 H C -1.860 173.543 175.328 0.125 0.000 1.072 116 H CA -1.651 54.529 56.048 0.220 0.000 1.444 116 H CB 1.218 31.123 29.762 0.239 0.000 1.458 116 H HN 0.379 nan 8.280 nan 0.000 0.572 117 P HA -0.139 nan 4.420 nan 0.000 0.215 117 P C 0.288 177.659 177.300 0.118 0.000 1.157 117 P CA 2.009 65.076 63.100 -0.054 0.000 0.874 117 P CB 0.348 31.940 31.700 -0.180 0.000 0.790 118 N N -1.919 116.974 118.700 0.322 0.000 2.368 118 N HA 0.085 4.827 4.740 0.004 0.000 0.178 118 N C -0.134 175.558 175.510 0.303 0.000 1.076 118 N CA 0.106 53.337 53.050 0.301 0.000 0.889 118 N CB 0.410 39.050 38.487 0.254 0.000 1.040 118 N HN -0.005 nan 8.380 nan 0.000 0.463 119 I N 1.377 122.168 120.570 0.368 0.000 2.621 119 I HA 0.263 4.435 4.170 0.004 0.000 0.276 119 I C -2.174 174.064 176.117 0.203 0.000 1.118 119 I CA -2.089 59.319 61.300 0.180 0.000 1.159 119 I CB 0.878 38.863 38.000 -0.025 0.000 1.357 119 I HN -0.247 nan 8.210 nan 0.000 0.513 120 P HA -0.089 nan 4.420 nan 0.000 0.223 120 P C 1.051 178.409 177.300 0.097 0.000 1.144 120 P CA 1.235 64.412 63.100 0.128 0.000 0.783 120 P CB 0.280 32.036 31.700 0.094 0.000 0.771 121 N N -1.525 117.232 118.700 0.096 0.000 2.494 121 N HA -0.017 4.725 4.740 0.004 0.000 0.182 121 N C -0.055 175.484 175.510 0.049 0.000 1.076 121 N CA 0.450 53.544 53.050 0.073 0.000 0.908 121 N CB -0.175 38.362 38.487 0.084 0.000 0.967 121 N HN -0.002 nan 8.380 nan 0.000 0.449 122 V N 1.500 121.445 119.914 0.052 0.000 2.364 122 V HA 0.292 4.414 4.120 0.004 0.000 0.272 122 V C -0.321 175.699 176.094 -0.123 0.000 1.036 122 V CA -0.592 61.685 62.300 -0.038 0.000 0.880 122 V CB 1.381 33.225 31.823 0.035 0.000 0.991 122 V HN -0.197 nan 8.190 nan 0.000 0.460 123 V N 5.925 125.693 119.914 -0.243 0.000 2.487 123 V HA 0.524 4.646 4.120 0.004 0.000 0.298 123 V C -0.659 175.200 176.094 -0.392 0.000 1.028 123 V CA -0.649 61.505 62.300 -0.244 0.000 0.860 123 V CB 1.615 33.377 31.823 -0.102 0.000 0.991 123 V HN 0.639 nan 8.190 nan 0.000 0.427 124 F N 2.817 122.792 119.950 0.042 0.000 2.404 124 F HA 0.485 5.015 4.527 0.005 0.000 0.354 124 F C -0.368 175.483 175.800 0.085 0.000 1.122 124 F CA -0.437 57.642 58.000 0.130 0.000 1.080 124 F CB 1.176 40.248 39.000 0.121 0.000 1.131 124 F HN 0.458 nan 8.300 nan 0.000 0.471 125 W N 3.693 125.191 121.300 0.330 0.000 2.288 125 W HA 0.222 4.884 4.660 0.004 0.000 0.325 125 W C 0.049 176.717 176.519 0.248 0.000 1.019 125 W CA -0.748 56.781 57.345 0.307 0.000 1.403 125 W CB 0.454 30.085 29.460 0.286 0.000 1.226 125 W HN 0.320 nan 8.180 nan 0.000 0.391 126 D N 4.251 124.953 120.400 0.503 0.000 2.342 126 D HA 0.101 4.743 4.640 0.004 0.000 0.260 126 D C -0.372 176.140 176.300 0.354 0.000 1.278 126 D CA 0.248 54.460 54.000 0.354 0.000 0.910 126 D CB 0.604 41.605 40.800 0.335 0.000 1.079 126 D HN 0.287 nan 8.370 nan 0.000 0.496 127 L N 5.130 126.514 121.223 0.268 0.000 2.325 127 L HA 0.371 4.713 4.340 0.004 0.000 0.279 127 L C -2.017 175.026 176.870 0.288 0.000 1.054 127 L CA -2.024 52.988 54.840 0.286 0.000 0.804 127 L CB 1.357 43.578 42.059 0.271 0.000 1.200 127 L HN 0.177 nan 8.230 nan 0.000 0.436 128 P HA 0.025 nan 4.420 nan 0.000 0.268 128 P C 0.061 177.557 177.300 0.327 0.000 1.204 128 P CA -0.159 63.116 63.100 0.291 0.000 0.768 128 P CB 0.531 32.410 31.700 0.298 0.000 0.842 129 G N 2.787 111.697 108.800 0.184 0.000 2.353 129 G HA2 -0.069 3.893 3.960 0.004 0.000 0.239 129 G HA3 -0.069 3.893 3.960 0.004 0.000 0.239 129 G C 1.054 175.988 174.900 0.055 0.000 1.295 129 G CA -0.383 44.773 45.100 0.095 0.000 0.884 129 G HN 0.670 nan 8.290 nan 0.000 0.537 130 I N 2.255 122.711 120.570 -0.189 0.000 2.567 130 I HA -0.106 4.066 4.170 0.004 0.000 0.257 130 I C 2.414 178.484 176.117 -0.079 0.000 1.184 130 I CA 1.457 62.559 61.300 -0.331 0.000 1.451 130 I CB -0.036 37.540 38.000 -0.707 0.000 1.089 130 I HN 0.595 nan 8.210 nan 0.000 0.441 131 G N -0.003 108.769 108.800 -0.047 0.000 2.432 131 G HA2 -0.258 3.704 3.960 0.004 0.000 0.219 131 G HA3 -0.258 3.704 3.960 0.004 0.000 0.219 131 G C 1.272 176.178 174.900 0.009 0.000 1.135 131 G CA 0.813 45.905 45.100 -0.013 0.000 0.767 131 G HN 0.564 nan 8.290 nan 0.000 0.550 132 S N 0.241 115.960 115.700 0.032 0.000 2.526 132 S HA 0.427 4.899 4.470 0.004 0.000 0.247 132 S C 0.237 174.862 174.600 0.043 0.000 1.076 132 S CA 0.162 58.383 58.200 0.036 0.000 1.105 132 S CB -0.153 63.076 63.200 0.049 0.000 0.793 132 S HN 0.486 nan 8.310 nan 0.000 0.458 133 T N -1.487 113.087 114.554 0.033 0.000 2.916 133 T HA 0.496 4.849 4.350 0.004 0.000 0.305 133 T C -0.666 173.970 174.700 -0.106 0.000 1.119 133 T CA -0.940 61.153 62.100 -0.013 0.000 1.008 133 T CB 1.009 70.000 68.868 0.206 0.000 1.129 133 T HN 0.065 nan 8.240 nan 0.000 0.480 134 N N 0.831 119.327 118.700 -0.340 0.000 2.466 134 N HA 0.344 5.086 4.740 0.004 0.000 0.251 134 N C -1.277 174.092 175.510 -0.235 0.000 1.164 134 N CA -0.297 52.593 53.050 -0.267 0.000 0.888 134 N CB -0.244 38.083 38.487 -0.267 0.000 1.177 134 N HN 0.544 nan 8.380 nan 0.000 0.498 135 F N 0.235 120.253 119.950 0.114 0.000 2.482 135 F HA 0.486 5.016 4.527 0.005 0.000 0.331 135 F C -2.039 173.831 175.800 0.118 0.000 1.115 135 F CA -2.676 55.405 58.000 0.135 0.000 0.955 135 F CB 2.070 41.199 39.000 0.215 0.000 1.136 135 F HN -0.081 nan 8.300 nan 0.000 0.452 136 P HA 0.230 nan 4.420 nan 0.000 0.276 136 P C -2.159 175.245 177.300 0.173 0.000 1.252 136 P CA -1.190 62.010 63.100 0.167 0.000 0.802 136 P CB 0.549 32.321 31.700 0.120 0.000 1.035 137 P HA -0.297 nan 4.420 nan 0.000 0.219 137 P C 0.945 178.314 177.300 0.116 0.000 1.159 137 P CA 1.866 65.018 63.100 0.086 0.000 0.944 137 P CB -0.223 31.490 31.700 0.022 0.000 0.792 138 D N -1.640 118.793 120.400 0.054 0.000 2.144 138 D HA -0.105 4.538 4.640 0.004 0.000 0.199 138 D C 1.828 178.138 176.300 0.017 0.000 0.984 138 D CA 1.476 55.486 54.000 0.017 0.000 0.834 138 D CB -0.671 40.127 40.800 -0.003 0.000 0.955 138 D HN 0.228 nan 8.370 nan 0.000 0.465 139 T N 0.258 114.832 114.554 0.034 0.000 2.821 139 T HA -0.165 4.187 4.350 0.004 0.000 0.267 139 T C 1.731 176.353 174.700 -0.129 0.000 1.046 139 T CA 0.647 62.706 62.100 -0.068 0.000 1.139 139 T CB -0.393 68.460 68.868 -0.025 0.000 0.871 139 T HN 0.186 nan 8.240 nan 0.000 0.454 140 Y N 2.199 122.474 120.300 -0.042 0.000 2.030 140 Y HA -0.196 4.356 4.550 0.004 0.000 0.274 140 Y C 2.058 177.971 175.900 0.022 0.000 1.153 140 Y CA 1.338 59.463 58.100 0.041 0.000 1.115 140 Y CB -0.750 37.799 38.460 0.147 0.000 0.969 140 Y HN 0.085 nan 8.280 nan 0.000 0.488 141 L N 0.191 121.472 121.223 0.097 0.000 2.051 141 L HA -0.296 4.046 4.340 0.004 0.000 0.214 141 L C 2.587 179.446 176.870 -0.019 0.000 1.076 141 L CA 2.045 56.892 54.840 0.011 0.000 0.758 141 L CB -0.769 41.247 42.059 -0.072 0.000 0.890 141 L HN 0.382 nan 8.230 nan 0.000 0.433 142 E N 0.374 120.541 120.200 -0.054 0.000 2.038 142 E HA -0.275 4.078 4.350 0.004 0.000 0.195 142 E C 2.172 178.693 176.600 -0.131 0.000 1.000 142 E CA 1.496 57.854 56.400 -0.070 0.000 0.803 142 E CB 0.138 29.776 29.700 -0.104 0.000 0.750 142 E HN 0.199 nan 8.360 nan 0.000 0.448 143 K N -0.234 120.014 120.400 -0.253 0.000 2.097 143 K HA -0.053 4.269 4.320 0.004 0.000 0.206 143 K C 1.712 178.212 176.600 -0.166 0.000 1.049 143 K CA 1.089 57.214 56.287 -0.269 0.000 0.933 143 K CB 0.054 32.266 32.500 -0.480 0.000 0.717 143 K HN 0.201 nan 8.250 nan 0.000 0.442 144 M N 0.794 120.281 119.600 -0.189 0.000 2.659 144 M HA 0.037 4.519 4.480 0.004 0.000 0.243 144 M C -0.525 175.814 176.300 0.064 0.000 1.111 144 M CA 0.516 55.773 55.300 -0.071 0.000 1.070 144 M CB -0.686 31.815 32.600 -0.166 0.000 1.525 144 M HN 0.019 nan 8.290 nan 0.000 0.517 145 K N -0.286 120.112 120.400 -0.004 0.000 3.653 145 K HA -0.234 4.088 4.320 0.004 0.000 0.275 145 K C 0.530 177.125 176.600 -0.010 0.000 0.962 145 K CA 0.032 56.285 56.287 -0.057 0.000 0.773 145 K CB -2.222 30.132 32.500 -0.243 0.000 1.463 145 K HN 0.251 nan 8.250 nan 0.000 0.450 146 F N 0.483 120.461 119.950 0.048 0.000 2.126 146 F HA -0.238 4.291 4.527 0.003 0.000 0.299 146 F C 1.575 177.343 175.800 -0.053 0.000 1.096 146 F CA 1.477 59.502 58.000 0.040 0.000 1.255 146 F CB -0.044 38.844 39.000 -0.188 0.000 0.997 146 F HN 0.345 nan 8.300 nan 0.000 0.479 147 Y N 0.547 120.805 120.300 -0.071 0.000 2.619 147 Y HA 0.008 4.560 4.550 0.002 0.000 0.308 147 Y C 1.902 177.616 175.900 -0.309 0.000 1.192 147 Y CA 0.562 58.555 58.100 -0.178 0.000 1.319 147 Y CB -0.948 37.506 38.460 -0.011 0.000 1.030 147 Y HN 0.280 nan 8.280 nan 0.000 0.517 148 E N -1.372 118.583 120.200 -0.410 0.000 2.415 148 E HA 0.022 4.375 4.350 0.004 0.000 0.197 148 E C -0.600 175.643 176.600 -0.596 0.000 1.007 148 E CA -0.012 56.056 56.400 -0.552 0.000 0.890 148 E CB 0.268 29.504 29.700 -0.773 0.000 0.891 148 E HN 0.378 nan 8.360 nan 0.000 0.496 149 Y N 0.555 120.702 120.300 -0.256 0.000 2.334 149 Y HA 0.133 4.685 4.550 0.004 0.000 0.328 149 Y C 1.156 176.907 175.900 -0.247 0.000 1.130 149 Y CA -0.824 57.153 58.100 -0.204 0.000 1.163 149 Y CB 0.880 39.287 38.460 -0.087 0.000 1.207 149 Y HN -0.145 nan 8.280 nan 0.000 0.471 150 D N 1.929 122.233 120.400 -0.160 0.000 2.149 150 D HA -0.055 4.587 4.640 0.004 0.000 0.201 150 D C -0.291 175.745 176.300 -0.439 0.000 0.972 150 D CA 1.467 55.196 54.000 -0.451 0.000 0.835 150 D CB 0.201 40.505 40.800 -0.826 0.000 0.966 150 D HN 0.330 nan 8.370 nan 0.000 0.476 151 F N -0.583 119.393 119.950 0.045 0.000 2.551 151 F HA 0.393 4.922 4.527 0.004 0.000 0.316 151 F C -0.552 175.364 175.800 0.194 0.000 1.089 151 F CA -1.348 56.702 58.000 0.084 0.000 0.915 151 F CB 1.995 40.898 39.000 -0.160 0.000 1.186 151 F HN -0.330 nan 8.300 nan 0.000 0.456 152 F N 5.223 125.409 119.950 0.392 0.000 2.646 152 F HA 0.529 5.058 4.527 0.004 0.000 0.364 152 F C -1.126 174.917 175.800 0.404 0.000 1.137 152 F CA -0.926 57.234 58.000 0.267 0.000 1.085 152 F CB 0.331 39.493 39.000 0.270 0.000 1.331 152 F HN 0.131 nan 8.300 nan 0.000 0.472 153 I N 6.135 126.644 120.570 -0.101 0.000 2.440 153 I HA 0.351 4.523 4.170 0.004 0.000 0.294 153 I C 0.041 176.018 176.117 -0.232 0.000 0.995 153 I CA -0.656 60.620 61.300 -0.039 0.000 1.306 153 I CB 1.518 39.443 38.000 -0.125 0.000 1.407 153 I HN 0.450 nan 8.210 nan 0.000 0.501 154 I N 6.212 126.777 120.570 -0.009 0.000 2.389 154 I HA 0.421 4.594 4.170 0.004 0.000 0.288 154 I C -0.324 175.689 176.117 -0.173 0.000 0.999 154 I CA -0.434 60.862 61.300 -0.006 0.000 1.129 154 I CB 1.859 40.038 38.000 0.298 0.000 1.288 154 I HN 0.328 nan 8.210 nan 0.000 0.444 155 I N 5.080 125.497 120.570 -0.255 0.000 2.404 155 I HA 0.427 4.600 4.170 0.004 0.000 0.293 155 I C -0.009 175.924 176.117 -0.306 0.000 0.992 155 I CA -0.257 60.799 61.300 -0.406 0.000 1.149 155 I CB 2.000 39.734 38.000 -0.444 0.000 1.315 155 I HN 0.470 nan 8.210 nan 0.000 0.446 156 S N 3.462 118.909 115.700 -0.422 0.000 2.667 156 S HA 0.897 5.369 4.470 0.004 0.000 0.292 156 S C -0.203 174.240 174.600 -0.262 0.000 1.126 156 S CA -0.057 57.978 58.200 -0.276 0.000 0.881 156 S CB 1.972 65.028 63.200 -0.241 0.000 1.132 156 S HN 0.723 nan 8.310 nan 0.000 0.492 157 A N 1.028 123.743 122.820 -0.174 0.000 3.596 157 A HA 0.517 4.839 4.320 0.004 0.000 0.189 157 A C 1.678 179.195 177.584 -0.112 0.000 1.478 157 A CA 0.718 52.679 52.037 -0.126 0.000 1.680 157 A CB -1.074 17.880 19.000 -0.077 0.000 1.562 157 A HN 1.075 nan 8.150 nan 0.000 0.575 158 T N -1.153 113.362 114.554 -0.064 0.000 2.851 158 T HA 0.068 4.420 4.350 0.004 0.000 0.262 158 T C 0.728 175.415 174.700 -0.022 0.000 1.043 158 T CA 0.440 62.518 62.100 -0.037 0.000 1.140 158 T CB -0.248 68.611 68.868 -0.015 0.000 0.872 158 T HN 0.365 nan 8.240 nan 0.000 0.446 159 R N 0.934 121.424 120.500 -0.016 0.000 2.357 159 R HA 0.433 4.775 4.340 0.004 0.000 0.296 159 R C -1.064 175.252 176.300 0.026 0.000 1.052 159 R CA -0.785 55.331 56.100 0.027 0.000 0.988 159 R CB 0.196 30.512 30.300 0.027 0.000 1.025 159 R HN 0.340 nan 8.270 nan 0.000 0.469 160 F N 2.190 122.142 119.950 0.003 0.000 2.424 160 F HA 0.158 4.687 4.527 0.003 0.000 0.356 160 F C 0.547 176.343 175.800 -0.006 0.000 1.110 160 F CA -0.326 57.674 58.000 0.001 0.000 1.161 160 F CB 0.878 39.834 39.000 -0.072 0.000 1.115 160 F HN 0.106 nan 8.300 nan 0.000 0.507 161 K N 3.678 124.212 120.400 0.222 0.000 2.249 161 K HA 0.129 4.451 4.320 0.004 0.000 0.280 161 K C 0.781 177.465 176.600 0.140 0.000 1.033 161 K CA -0.391 55.978 56.287 0.137 0.000 0.946 161 K CB 1.208 33.754 32.500 0.077 0.000 1.005 161 K HN 0.315 nan 8.250 nan 0.000 0.469 162 K N 2.256 122.699 120.400 0.072 0.000 2.097 162 K HA -0.128 4.194 4.320 0.004 0.000 0.206 162 K C 0.627 177.246 176.600 0.030 0.000 1.049 162 K CA 1.676 57.985 56.287 0.037 0.000 0.933 162 K CB -0.171 32.337 32.500 0.013 0.000 0.717 162 K HN 0.606 nan 8.250 nan 0.000 0.442 163 N N 1.000 119.714 118.700 0.024 0.000 2.058 163 N HA -0.140 4.603 4.740 0.004 0.000 0.191 163 N C 1.225 176.742 175.510 0.010 0.000 1.037 163 N CA 1.713 54.760 53.050 -0.006 0.000 0.848 163 N CB -0.415 38.054 38.487 -0.030 0.000 1.021 163 N HN 0.228 nan 8.380 nan 0.000 0.422 164 D N 0.495 120.933 120.400 0.064 0.000 2.149 164 D HA -0.141 4.501 4.640 0.004 0.000 0.194 164 D C 1.875 178.262 176.300 0.145 0.000 1.001 164 D CA 0.769 54.847 54.000 0.130 0.000 0.849 164 D CB -0.282 40.655 40.800 0.229 0.000 0.939 164 D HN 0.196 nan 8.370 nan 0.000 0.449 165 I N 1.455 122.104 120.570 0.132 0.000 2.179 165 I HA -0.208 3.965 4.170 0.004 0.000 0.242 165 I C 1.805 177.937 176.117 0.025 0.000 1.088 165 I CA 1.283 62.622 61.300 0.065 0.000 1.357 165 I CB -0.901 37.083 38.000 -0.026 0.000 1.051 165 I HN 0.008 nan 8.210 nan 0.000 0.409 166 D N 0.815 121.219 120.400 0.005 0.000 2.117 166 D HA -0.139 4.503 4.640 0.004 0.000 0.197 166 D C 2.371 178.654 176.300 -0.029 0.000 0.987 166 D CA 1.136 55.128 54.000 -0.013 0.000 0.829 166 D CB -0.046 40.745 40.800 -0.016 0.000 0.961 166 D HN 0.334 nan 8.370 nan 0.000 0.460 167 I N 1.351 121.900 120.570 -0.034 0.000 2.179 167 I HA -0.263 3.909 4.170 0.004 0.000 0.242 167 I C 2.571 178.608 176.117 -0.134 0.000 1.088 167 I CA 1.025 62.298 61.300 -0.046 0.000 1.357 167 I CB -0.224 37.779 38.000 0.005 0.000 1.051 167 I HN -0.081 nan 8.210 nan 0.000 0.409 168 A N 0.457 123.171 122.820 -0.177 0.000 1.902 168 A HA -0.266 4.056 4.320 0.004 0.000 0.217 168 A C 2.372 179.873 177.584 -0.139 0.000 1.181 168 A CA 1.832 53.634 52.037 -0.392 0.000 0.623 168 A CB -0.519 18.413 19.000 -0.112 0.000 0.818 168 A HN 0.326 nan 8.150 nan 0.000 0.443 169 K N -0.567 119.809 120.400 -0.041 0.000 2.148 169 K HA -0.045 4.277 4.320 0.004 0.000 0.204 169 K C 2.149 178.725 176.600 -0.039 0.000 1.050 169 K CA 1.003 57.284 56.287 -0.010 0.000 0.942 169 K CB -0.248 32.249 32.500 -0.005 0.000 0.724 169 K HN 0.422 nan 8.250 nan 0.000 0.446 170 A N 1.211 123.987 122.820 -0.073 0.000 1.872 170 A HA -0.096 4.226 4.320 0.004 0.000 0.214 170 A C 2.014 179.507 177.584 -0.151 0.000 1.187 170 A CA 1.170 53.151 52.037 -0.095 0.000 0.614 170 A CB -0.492 18.453 19.000 -0.092 0.000 0.826 170 A HN 0.256 nan 8.150 nan 0.000 0.442 171 I N -0.625 119.818 120.570 -0.212 0.000 2.163 171 I HA -0.237 3.935 4.170 0.004 0.000 0.243 171 I C 2.833 178.905 176.117 -0.074 0.000 1.085 171 I CA 1.617 62.763 61.300 -0.257 0.000 1.347 171 I CB -0.485 37.383 38.000 -0.220 0.000 1.044 171 I HN 0.410 nan 8.210 nan 0.000 0.408 172 S N 0.802 116.517 115.700 0.025 0.000 2.359 172 S HA -0.194 4.278 4.470 0.004 0.000 0.224 172 S C 2.183 176.792 174.600 0.016 0.000 1.035 172 S CA 1.526 59.770 58.200 0.073 0.000 1.018 172 S CB -0.299 62.966 63.200 0.109 0.000 0.876 172 S HN 0.479 nan 8.310 nan 0.000 0.448 173 A N 0.512 123.328 122.820 -0.008 0.000 2.125 173 A HA 0.079 4.401 4.320 0.004 0.000 0.219 173 A C 2.093 179.664 177.584 -0.021 0.000 1.156 173 A CA 1.378 53.407 52.037 -0.013 0.000 0.671 173 A CB -0.527 18.462 19.000 -0.019 0.000 0.794 173 A HN 0.671 nan 8.150 nan 0.000 0.459 174 M N -1.739 117.834 119.600 -0.045 0.000 2.556 174 M HA 0.065 4.547 4.480 0.004 0.000 0.245 174 M C -0.045 176.250 176.300 -0.007 0.000 1.128 174 M CA 0.538 55.809 55.300 -0.048 0.000 1.069 174 M CB 0.309 32.821 32.600 -0.147 0.000 1.469 174 M HN 0.193 nan 8.290 nan 0.000 0.494 175 K N 0.601 121.002 120.400 0.002 0.000 3.291 175 K HA -0.114 4.209 4.320 0.004 0.000 0.290 175 K C -0.888 175.737 176.600 0.041 0.000 1.235 175 K CA 0.633 56.935 56.287 0.025 0.000 0.848 175 K CB -1.647 30.872 32.500 0.032 0.000 1.295 175 K HN 0.299 nan 8.250 nan 0.000 0.497 176 K N 0.798 121.222 120.400 0.041 0.000 2.313 176 K HA 0.434 4.756 4.320 0.004 0.000 0.235 176 K C 0.049 176.744 176.600 0.159 0.000 1.035 176 K CA -0.639 55.708 56.287 0.099 0.000 0.868 176 K CB 1.622 34.181 32.500 0.099 0.000 1.232 176 K HN 0.222 nan 8.250 nan 0.000 0.459 177 E N 0.359 120.681 120.200 0.203 0.000 2.249 177 E HA 0.593 4.946 4.350 0.004 0.000 0.263 177 E C -1.259 175.556 176.600 0.358 0.000 0.950 177 E CA -0.680 55.804 56.400 0.140 0.000 0.827 177 E CB 1.015 30.695 29.700 -0.033 0.000 1.220 177 E HN 0.373 nan 8.360 nan 0.000 0.411 178 F N -0.364 119.618 119.950 0.053 0.000 2.713 178 F HA 0.515 5.044 4.527 0.003 0.000 0.311 178 F C -2.073 173.706 175.800 -0.034 0.000 1.141 178 F CA -1.139 57.011 58.000 0.249 0.000 0.939 178 F CB 0.750 40.031 39.000 0.467 0.000 1.325 178 F HN 0.265 nan 8.300 nan 0.000 0.453 179 Y N 1.349 121.845 120.300 0.328 0.000 2.409 179 Y HA 0.585 5.137 4.550 0.003 0.000 0.339 179 Y C -1.078 175.051 175.900 0.382 0.000 1.033 179 Y CA -1.320 56.912 58.100 0.220 0.000 1.094 179 Y CB 1.750 40.305 38.460 0.159 0.000 1.210 179 Y HN 0.650 nan 8.280 nan 0.000 0.456 180 F N 3.159 123.309 119.950 0.332 0.000 2.347 180 F HA 0.590 5.119 4.527 0.003 0.000 0.366 180 F C -1.011 174.966 175.800 0.295 0.000 1.107 180 F CA -1.231 56.973 58.000 0.339 0.000 1.058 180 F CB 0.527 39.762 39.000 0.391 0.000 1.236 180 F HN 0.174 nan 8.300 nan 0.000 0.456 181 V N 6.937 126.607 119.914 -0.407 0.000 2.318 181 V HA 0.404 4.526 4.120 0.004 0.000 0.271 181 V C 0.160 175.851 176.094 -0.672 0.000 1.030 181 V CA -0.744 61.313 62.300 -0.404 0.000 0.844 181 V CB 0.763 32.268 31.823 -0.530 0.000 1.015 181 V HN 0.510 nan 8.190 nan 0.000 0.460 182 R N 3.679 123.893 120.500 -0.476 0.000 2.221 182 R HA 0.476 4.818 4.340 0.004 0.000 0.327 182 R C 0.165 176.346 176.300 -0.198 0.000 1.033 182 R CA 0.006 55.882 56.100 -0.374 0.000 0.887 182 R CB 1.506 31.746 30.300 -0.100 0.000 1.057 182 R HN 0.859 nan 8.270 nan 0.000 0.455 183 T N 0.007 114.450 114.554 -0.186 0.000 2.922 183 T HA 0.352 4.704 4.350 0.004 0.000 0.281 183 T C 0.056 174.728 174.700 -0.047 0.000 1.005 183 T CA -0.854 61.196 62.100 -0.083 0.000 0.982 183 T CB 1.017 69.839 68.868 -0.076 0.000 1.158 183 T HN 0.592 nan 8.240 nan 0.000 0.566 184 K N -0.723 119.682 120.400 0.008 0.000 3.088 184 K HA -0.172 4.150 4.320 0.004 0.000 0.273 184 K C 1.098 177.699 176.600 0.001 0.000 1.111 184 K CA 0.486 56.784 56.287 0.018 0.000 0.803 184 K CB -2.366 30.133 32.500 -0.002 0.000 1.226 184 K HN 0.409 nan 8.250 nan 0.000 0.485 185 V N 1.785 121.679 119.914 -0.035 0.000 2.568 185 V HA -0.312 3.810 4.120 0.004 0.000 0.253 185 V C 2.593 178.654 176.094 -0.055 0.000 1.072 185 V CA 2.442 64.673 62.300 -0.114 0.000 1.084 185 V CB -0.473 31.152 31.823 -0.329 0.000 0.676 185 V HN 0.538 nan 8.190 nan 0.000 0.469 186 D N -0.331 120.099 120.400 0.051 0.000 2.149 186 D HA -0.191 4.451 4.640 0.004 0.000 0.198 186 D C 2.078 178.422 176.300 0.073 0.000 0.990 186 D CA 1.676 55.753 54.000 0.129 0.000 0.839 186 D CB -0.381 40.532 40.800 0.188 0.000 0.948 186 D HN 0.453 nan 8.370 nan 0.000 0.460 187 S N 0.977 116.703 115.700 0.044 0.000 2.370 187 S HA -0.139 4.333 4.470 0.004 0.000 0.226 187 S C 1.528 176.138 174.600 0.016 0.000 1.033 187 S CA 1.392 59.606 58.200 0.024 0.000 1.011 187 S CB -0.211 62.997 63.200 0.013 0.000 0.852 187 S HN 0.331 nan 8.310 nan 0.000 0.457 188 D N 1.138 121.548 120.400 0.016 0.000 2.144 188 D HA -0.019 4.623 4.640 0.004 0.000 0.200 188 D C 1.809 178.142 176.300 0.054 0.000 0.978 188 D CA 0.909 54.922 54.000 0.022 0.000 0.833 188 D CB -0.200 40.607 40.800 0.011 0.000 0.961 188 D HN 0.402 nan 8.370 nan 0.000 0.470 189 I N 1.352 121.970 120.570 0.081 0.000 2.439 189 I HA -0.178 3.994 4.170 0.004 0.000 0.251 189 I C 2.644 178.793 176.117 0.054 0.000 1.139 189 I CA 1.157 62.567 61.300 0.184 0.000 1.438 189 I CB -0.369 37.764 38.000 0.222 0.000 1.085 189 I HN 0.029 nan 8.210 nan 0.000 0.427 190 T N -2.161 112.389 114.554 -0.008 0.000 2.985 190 T HA -0.018 4.334 4.350 0.004 0.000 0.266 190 T C 1.572 176.190 174.700 -0.138 0.000 1.076 190 T CA 1.083 63.126 62.100 -0.095 0.000 1.135 190 T CB -0.379 68.467 68.868 -0.036 0.000 0.890 190 T HN 0.197 nan 8.240 nan 0.000 0.480 191 N N 1.490 120.145 118.700 -0.075 0.000 2.171 191 N HA 0.015 4.757 4.740 0.004 0.000 0.184 191 N C 1.866 177.324 175.510 -0.086 0.000 1.021 191 N CA 1.234 54.245 53.050 -0.065 0.000 0.854 191 N CB -0.308 38.166 38.487 -0.022 0.000 0.994 191 N HN 0.550 nan 8.380 nan 0.000 0.426 192 E N 0.662 120.824 120.200 -0.063 0.000 2.072 192 E HA 0.029 4.381 4.350 0.004 0.000 0.191 192 E C 1.741 178.203 176.600 -0.229 0.000 0.985 192 E CA 1.182 57.578 56.400 -0.006 0.000 0.801 192 E CB -0.297 29.542 29.700 0.232 0.000 0.750 192 E HN 0.319 nan 8.360 nan 0.000 0.452 193 A N 0.870 123.212 122.820 -0.798 0.000 1.933 193 A HA -0.221 4.102 4.320 0.004 0.000 0.218 193 A C 2.137 179.436 177.584 -0.474 0.000 1.175 193 A CA 1.829 53.104 52.037 -1.270 0.000 0.628 193 A CB -0.741 17.315 19.000 -1.574 0.000 0.814 193 A HN 0.439 nan 8.150 nan 0.000 0.444 194 D N -0.451 119.768 120.400 -0.301 0.000 2.075 194 D HA -0.083 4.559 4.640 0.004 0.000 0.196 194 D C 2.105 178.346 176.300 -0.099 0.000 0.985 194 D CA 1.716 55.620 54.000 -0.159 0.000 0.834 194 D CB -0.401 40.330 40.800 -0.115 0.000 0.987 194 D HN 0.313 nan 8.370 nan 0.000 0.452 195 G N -0.461 108.294 108.800 -0.075 0.000 2.464 195 G HA2 -0.114 3.848 3.960 0.004 0.000 0.217 195 G HA3 -0.114 3.848 3.960 0.004 0.000 0.217 195 G C 0.389 175.280 174.900 -0.016 0.000 1.138 195 G CA 0.192 45.271 45.100 -0.036 0.000 0.793 195 G HN 0.170 nan 8.290 nan 0.000 0.539 196 E N 0.458 120.652 120.200 -0.011 0.000 2.173 196 E HA 0.348 4.700 4.350 0.004 0.000 0.249 196 E C -1.680 174.957 176.600 0.061 0.000 0.923 196 E CA -2.304 54.121 56.400 0.043 0.000 0.754 196 E CB 1.921 31.680 29.700 0.098 0.000 1.177 196 E HN 0.047 nan 8.360 nan 0.000 0.430 197 P HA -0.240 nan 4.420 nan 0.000 0.208 197 P C 1.203 178.568 177.300 0.108 0.000 1.180 197 P CA 1.175 64.305 63.100 0.050 0.000 0.935 197 P CB 0.422 32.141 31.700 0.031 0.000 0.785 198 Q N -1.079 118.774 119.800 0.089 0.000 2.165 198 Q HA -0.037 4.306 4.340 0.004 0.000 0.197 198 Q C 1.503 177.564 176.000 0.101 0.000 0.952 198 Q CA 1.647 57.504 55.803 0.090 0.000 0.848 198 Q CB -1.191 27.578 28.738 0.052 0.000 0.931 198 Q HN 0.257 nan 8.270 nan 0.000 0.470 199 T N -0.637 113.972 114.554 0.093 0.000 3.699 199 T HA 0.015 4.367 4.350 0.004 0.000 0.257 199 T C 0.177 174.961 174.700 0.140 0.000 1.155 199 T CA -0.191 61.959 62.100 0.083 0.000 0.987 199 T CB -1.000 67.907 68.868 0.064 0.000 1.028 199 T HN 0.095 nan 8.240 nan 0.000 0.583 200 F N 1.294 121.246 119.950 0.004 0.000 2.480 200 F HA 0.641 5.170 4.527 0.004 0.000 0.329 200 F C -0.949 174.854 175.800 0.005 0.000 1.091 200 F CA -1.832 56.171 58.000 0.004 0.000 0.972 200 F CB 1.731 40.735 39.000 0.006 0.000 1.150 200 F HN 0.073 nan 8.300 nan 0.000 0.467 201 D N 5.769 125.552 120.400 -1.028 0.000 2.484 201 D HA 0.077 4.720 4.640 0.004 0.000 0.206 201 D C 0.235 176.109 176.300 -0.710 0.000 1.322 201 D CA -0.334 53.109 54.000 -0.929 0.000 0.913 201 D CB 1.382 41.955 40.800 -0.378 0.000 1.559 201 D HN 0.651 nan 8.370 nan 0.000 0.565 202 K N 3.183 123.155 120.400 -0.714 0.000 2.113 202 K HA -0.199 4.123 4.320 0.004 0.000 0.208 202 K C 1.025 177.555 176.600 -0.116 0.000 1.047 202 K CA 1.440 57.603 56.287 -0.206 0.000 0.928 202 K CB -0.213 32.268 32.500 -0.031 0.000 0.716 202 K HN 0.369 nan 8.250 nan 0.000 0.446 203 E N 1.257 121.377 120.200 -0.134 0.000 2.077 203 E HA -0.089 4.263 4.350 0.004 0.000 0.193 203 E C 2.156 178.714 176.600 -0.070 0.000 0.989 203 E CA 1.503 57.858 56.400 -0.075 0.000 0.800 203 E CB -0.040 29.618 29.700 -0.071 0.000 0.746 203 E HN 0.418 nan 8.360 nan 0.000 0.452 204 K N 0.243 120.584 120.400 -0.098 0.000 2.025 204 K HA -0.072 4.251 4.320 0.004 0.000 0.207 204 K C 2.200 178.775 176.600 -0.042 0.000 1.049 204 K CA 1.139 57.386 56.287 -0.067 0.000 0.933 204 K CB -0.192 32.262 32.500 -0.076 0.000 0.714 204 K HN -0.022 nan 8.250 nan 0.000 0.438 205 V N 1.840 121.729 119.914 -0.043 0.000 2.287 205 V HA -0.269 3.853 4.120 0.004 0.000 0.248 205 V C 2.261 178.349 176.094 -0.011 0.000 1.053 205 V CA 1.478 63.781 62.300 0.005 0.000 1.027 205 V CB -0.433 31.428 31.823 0.064 0.000 0.646 205 V HN 0.207 nan 8.190 nan 0.000 0.447 206 L N -0.315 120.889 121.223 -0.032 0.000 1.971 206 L HA -0.255 4.087 4.340 0.004 0.000 0.215 206 L C 2.576 179.429 176.870 -0.028 0.000 1.072 206 L CA 2.298 57.108 54.840 -0.050 0.000 0.758 206 L CB -1.254 40.775 42.059 -0.051 0.000 0.889 206 L HN 0.435 nan 8.230 nan 0.000 0.433 207 Q N -0.782 119.006 119.800 -0.021 0.000 2.096 207 Q HA -0.270 4.072 4.340 0.004 0.000 0.208 207 Q C 1.812 177.810 176.000 -0.004 0.000 0.993 207 Q CA 2.260 58.056 55.803 -0.012 0.000 0.862 207 Q CB -0.038 28.692 28.738 -0.014 0.000 0.915 207 Q HN 0.499 nan 8.270 nan 0.000 0.416 208 D N 0.167 120.565 120.400 -0.003 0.000 2.104 208 D HA -0.174 4.468 4.640 0.004 0.000 0.194 208 D C 1.872 178.180 176.300 0.014 0.000 0.994 208 D CA 1.348 55.351 54.000 0.005 0.000 0.830 208 D CB -0.301 40.504 40.800 0.007 0.000 0.959 208 D HN 0.391 nan 8.370 nan 0.000 0.452 209 I N 0.409 120.987 120.570 0.013 0.000 2.264 209 I HA -0.259 3.913 4.170 0.004 0.000 0.248 209 I C 2.568 178.715 176.117 0.050 0.000 1.111 209 I CA 0.916 62.232 61.300 0.028 0.000 1.382 209 I CB -0.207 37.796 38.000 0.005 0.000 1.060 209 I HN -0.039 nan 8.210 nan 0.000 0.418 210 R N 0.962 121.483 120.500 0.033 0.000 2.062 210 R HA -0.143 4.200 4.340 0.004 0.000 0.229 210 R C 2.215 178.545 176.300 0.049 0.000 1.128 210 R CA 1.316 57.444 56.100 0.048 0.000 0.960 210 R CB -0.103 30.209 30.300 0.019 0.000 0.855 210 R HN 0.156 nan 8.270 nan 0.000 0.432 211 L N 1.420 122.659 121.223 0.026 0.000 2.362 211 L HA -0.035 4.308 4.340 0.004 0.000 0.219 211 L C 1.382 178.258 176.870 0.010 0.000 1.134 211 L CA 1.550 56.400 54.840 0.016 0.000 0.807 211 L CB -0.580 41.481 42.059 0.004 0.000 0.927 211 L HN 0.293 nan 8.230 nan 0.000 0.447 212 N N -2.193 116.520 118.700 0.022 0.000 2.300 212 N HA -0.123 4.620 4.740 0.004 0.000 0.179 212 N C 1.734 177.240 175.510 -0.007 0.000 1.016 212 N CA 1.055 54.109 53.050 0.007 0.000 0.876 212 N CB -0.029 38.479 38.487 0.035 0.000 0.979 212 N HN 0.343 nan 8.380 nan 0.000 0.432 213 C N 0.227 119.569 119.300 0.070 0.000 2.466 213 C HA 0.017 4.480 4.460 0.004 0.000 0.278 213 C C 2.799 177.766 174.990 -0.038 0.000 1.288 213 C CA 0.079 59.141 59.018 0.072 0.000 1.722 213 C CB -0.757 27.127 27.740 0.241 0.000 2.017 213 C HN 0.224 nan 8.230 nan 0.000 0.488 214 V N 1.994 121.956 119.914 0.080 0.000 2.287 214 V HA -0.280 3.842 4.120 0.004 0.000 0.248 214 V C 1.975 178.091 176.094 0.037 0.000 1.053 214 V CA 2.463 64.833 62.300 0.116 0.000 1.027 214 V CB -0.929 30.928 31.823 0.057 0.000 0.646 214 V HN 0.615 nan 8.190 nan 0.000 0.447 215 N N -0.671 118.001 118.700 -0.047 0.000 2.188 215 N HA -0.146 4.596 4.740 0.004 0.000 0.184 215 N C 1.819 177.219 175.510 -0.183 0.000 1.018 215 N CA 1.490 54.489 53.050 -0.085 0.000 0.858 215 N CB -0.233 38.207 38.487 -0.077 0.000 0.989 215 N HN 0.405 nan 8.380 nan 0.000 0.426 216 T N 0.682 115.021 114.554 -0.359 0.000 2.699 216 T HA -0.129 4.223 4.350 0.004 0.000 0.268 216 T C 1.339 175.712 174.700 -0.544 0.000 1.036 216 T CA 1.203 62.927 62.100 -0.627 0.000 1.147 216 T CB -0.309 67.805 68.868 -1.256 0.000 0.862 216 T HN 0.149 nan 8.240 nan 0.000 0.446 217 F N 1.632 121.419 119.950 -0.272 0.000 2.113 217 F HA 0.020 4.550 4.527 0.005 0.000 0.297 217 F C 2.527 178.261 175.800 -0.109 0.000 1.103 217 F CA 0.702 58.604 58.000 -0.164 0.000 1.248 217 F CB -0.476 38.464 39.000 -0.100 0.000 0.999 217 F HN -0.019 nan 8.300 nan 0.000 0.475 218 R N 0.701 121.247 120.500 0.077 0.000 2.070 218 R HA -0.155 4.188 4.340 0.004 0.000 0.233 218 R C 1.968 178.259 176.300 -0.015 0.000 1.137 218 R CA 1.538 57.653 56.100 0.026 0.000 0.945 218 R CB -1.242 29.061 30.300 0.004 0.000 0.845 218 R HN 0.386 nan 8.270 nan 0.000 0.430 219 E N 0.971 121.136 120.200 -0.059 0.000 2.136 219 E HA -0.204 4.148 4.350 0.004 0.000 0.202 219 E C 0.914 177.475 176.600 -0.065 0.000 1.019 219 E CA 1.577 57.932 56.400 -0.075 0.000 0.819 219 E CB -0.248 29.382 29.700 -0.118 0.000 0.739 219 E HN 0.415 nan 8.360 nan 0.000 0.458 220 N N -0.832 117.827 118.700 -0.068 0.000 2.313 220 N HA 0.125 4.867 4.740 0.004 0.000 0.207 220 N C 0.258 175.765 175.510 -0.005 0.000 1.141 220 N CA 0.597 53.618 53.050 -0.047 0.000 0.830 220 N CB 1.201 39.645 38.487 -0.071 0.000 1.008 220 N HN 0.207 nan 8.380 nan 0.000 0.481 221 G N 0.531 109.333 108.800 0.004 0.000 2.249 221 G HA2 -0.245 3.717 3.960 0.004 0.000 0.273 221 G HA3 -0.245 3.717 3.960 0.004 0.000 0.273 221 G C -0.212 174.711 174.900 0.040 0.000 1.036 221 G CA -0.107 45.002 45.100 0.015 0.000 0.824 221 G HN 0.215 nan 8.290 nan 0.000 0.504 222 I N 0.037 120.654 120.570 0.078 0.000 2.385 222 I HA 0.509 4.681 4.170 0.004 0.000 0.294 222 I C 1.616 177.770 176.117 0.062 0.000 0.988 222 I CA -0.389 60.979 61.300 0.113 0.000 1.265 222 I CB 0.897 39.048 38.000 0.251 0.000 1.388 222 I HN 0.183 nan 8.210 nan 0.000 0.480 223 A N 4.257 127.091 122.820 0.023 0.000 2.272 223 A HA -0.129 4.193 4.320 0.004 0.000 0.213 223 A C 0.844 178.373 177.584 -0.092 0.000 1.183 223 A CA 0.884 52.903 52.037 -0.030 0.000 0.719 223 A CB -0.747 18.231 19.000 -0.037 0.000 0.771 223 A HN 0.908 nan 8.150 nan 0.000 0.484 224 E N -0.985 119.129 120.200 -0.143 0.000 6.582 224 E HA -0.111 4.241 4.350 0.004 0.000 0.193 224 E C -2.552 173.818 176.600 -0.385 0.000 1.234 224 E CA 0.312 56.574 56.400 -0.230 0.000 1.476 224 E CB -0.482 29.167 29.700 -0.085 0.000 0.955 224 E HN 0.494 nan 8.360 nan 0.000 0.300 225 P HA 0.467 nan 4.420 nan 0.000 0.284 225 P C -2.674 174.354 177.300 -0.453 0.000 1.287 225 P CA -1.762 60.905 63.100 -0.721 0.000 0.824 225 P CB 0.516 31.387 31.700 -1.382 0.000 1.180 226 P HA 0.220 nan 4.420 nan 0.000 0.267 226 P C -0.385 176.728 177.300 -0.312 0.000 1.209 226 P CA 0.700 63.621 63.100 -0.299 0.000 0.763 226 P CB 0.122 31.812 31.700 -0.018 0.000 0.816 227 I N 4.047 124.329 120.570 -0.480 0.000 2.493 227 I HA 0.433 4.605 4.170 0.004 0.000 0.298 227 I C -0.424 175.318 176.117 -0.624 0.000 0.998 227 I CA -0.638 60.547 61.300 -0.192 0.000 1.137 227 I CB 1.119 39.172 38.000 0.089 0.000 1.310 227 I HN 0.183 nan 8.210 nan 0.000 0.445 228 F N 5.921 125.938 119.950 0.112 0.000 2.612 228 F HA 0.459 4.988 4.527 0.003 0.000 0.332 228 F C -0.432 175.355 175.800 -0.022 0.000 1.167 228 F CA -0.530 57.485 58.000 0.025 0.000 0.970 228 F CB 1.110 40.088 39.000 -0.037 0.000 1.234 228 F HN 0.069 nan 8.300 nan 0.000 0.453 229 L N 5.423 126.718 121.223 0.120 0.000 2.312 229 L HA 0.746 5.088 4.340 0.004 0.000 0.281 229 L C -0.494 176.418 176.870 0.069 0.000 1.070 229 L CA -0.804 54.052 54.840 0.026 0.000 0.805 229 L CB 1.241 43.265 42.059 -0.058 0.000 1.174 229 L HN 0.602 nan 8.230 nan 0.000 0.434 230 L N 1.020 122.278 121.223 0.058 0.000 2.963 230 L HA 0.777 5.119 4.340 0.004 0.000 0.273 230 L C -0.736 176.320 176.870 0.310 0.000 1.078 230 L CA -0.710 54.307 54.840 0.296 0.000 0.970 230 L CB 1.632 43.870 42.059 0.298 0.000 1.564 230 L HN 0.477 nan 8.230 nan 0.000 0.381 231 S N -1.191 114.806 115.700 0.495 0.000 2.547 231 S HA 0.571 5.043 4.470 0.004 0.000 0.281 231 S C -0.458 174.318 174.600 0.293 0.000 1.118 231 S CA -0.749 57.663 58.200 0.353 0.000 0.947 231 S CB 1.561 65.025 63.200 0.438 0.000 1.053 231 S HN 0.641 nan 8.310 nan 0.000 0.482 232 N N 1.032 119.855 118.700 0.206 0.000 2.422 232 N HA 0.092 4.834 4.740 0.004 0.000 0.181 232 N C 0.286 175.843 175.510 0.078 0.000 1.080 232 N CA 0.314 53.457 53.050 0.155 0.000 0.893 232 N CB 0.123 38.689 38.487 0.130 0.000 0.973 232 N HN 0.501 nan 8.380 nan 0.000 0.456 233 K N 0.752 121.208 120.400 0.092 0.000 2.500 233 K HA 0.174 4.497 4.320 0.004 0.000 0.206 233 K C -0.318 176.315 176.600 0.056 0.000 1.034 233 K CA 0.024 56.347 56.287 0.060 0.000 1.179 233 K CB -0.349 32.191 32.500 0.066 0.000 0.884 233 K HN 0.219 nan 8.250 nan 0.000 0.493 234 N N 0.119 118.847 118.700 0.048 0.000 3.960 234 N HA -0.083 4.659 4.740 0.004 0.000 0.112 234 N C -0.198 175.304 175.510 -0.012 0.000 1.065 234 N CA -0.180 52.866 53.050 -0.007 0.000 2.264 234 N CB -0.099 38.422 38.487 0.057 0.000 1.563 234 N HN -0.094 nan 8.380 nan 0.000 0.763 235 V N -0.132 119.734 119.914 -0.080 0.000 3.857 235 V HA 0.174 4.296 4.120 0.004 0.000 0.275 235 V C 2.269 178.265 176.094 -0.163 0.000 0.992 235 V CA 0.760 62.977 62.300 -0.138 0.000 0.998 235 V CB 0.277 31.762 31.823 -0.562 0.000 1.234 235 V HN 1.119 nan 8.190 nan 0.000 0.438 236 C N -3.281 115.902 119.300 -0.195 0.000 4.181 236 C HA -0.279 4.183 4.460 0.004 0.000 0.289 236 C C 1.531 176.524 174.990 0.005 0.000 1.568 236 C CA 1.877 60.839 59.018 -0.094 0.000 2.042 236 C CB -3.749 23.884 27.740 -0.178 0.000 1.524 236 C HN 1.157 nan 8.230 nan 0.000 0.767 237 H N -2.478 116.509 119.070 -0.139 0.000 2.604 237 H HA 0.265 4.823 4.556 0.004 0.000 0.273 237 H C 1.587 176.687 175.328 -0.379 0.000 0.971 237 H CA 1.190 57.037 56.048 -0.334 0.000 1.249 237 H CB 0.334 29.745 29.762 -0.584 0.000 1.449 237 H HN 0.710 nan 8.280 nan 0.000 0.512 238 Y N -0.340 120.111 120.300 0.251 0.000 3.246 238 Y HA 0.072 4.625 4.550 0.004 0.000 0.313 238 Y C 1.122 177.137 175.900 0.191 0.000 1.468 238 Y CA -0.997 57.207 58.100 0.172 0.000 0.824 238 Y CB 0.278 38.829 38.460 0.152 0.000 1.144 238 Y HN -0.096 nan 8.280 nan 0.000 0.790 239 D N 0.418 121.060 120.400 0.403 0.000 2.338 239 D HA -0.025 4.617 4.640 0.004 0.000 0.239 239 D C 1.284 177.746 176.300 0.269 0.000 1.095 239 D CA 0.533 54.725 54.000 0.320 0.000 0.888 239 D CB -0.245 40.761 40.800 0.344 0.000 0.899 239 D HN 0.209 nan 8.370 nan 0.000 0.525 240 F N 1.503 121.561 119.950 0.180 0.000 2.075 240 F HA -0.063 4.467 4.527 0.004 0.000 0.297 240 F C -0.582 175.239 175.800 0.034 0.000 1.113 240 F CA 0.789 58.839 58.000 0.084 0.000 1.218 240 F CB -1.148 37.885 39.000 0.054 0.000 0.984 240 F HN 0.042 nan 8.300 nan 0.000 0.472 241 P HA -0.163 nan 4.420 nan 0.000 0.215 241 P C 1.877 179.256 177.300 0.131 0.000 1.153 241 P CA 2.018 65.215 63.100 0.162 0.000 0.853 241 P CB -0.093 31.683 31.700 0.127 0.000 0.788 242 V N -0.663 119.352 119.914 0.170 0.000 2.407 242 V HA -0.206 3.916 4.120 0.004 0.000 0.248 242 V C 2.356 178.564 176.094 0.190 0.000 1.055 242 V CA 1.415 63.836 62.300 0.202 0.000 1.049 242 V CB -1.533 30.451 31.823 0.269 0.000 0.662 242 V HN 0.049 nan 8.190 nan 0.000 0.455 243 L N 0.050 121.295 121.223 0.036 0.000 2.012 243 L HA -0.146 4.197 4.340 0.004 0.000 0.210 243 L C 2.323 179.004 176.870 -0.315 0.000 1.073 243 L CA 2.095 56.642 54.840 -0.488 0.000 0.748 243 L CB -0.575 41.056 42.059 -0.712 0.000 0.891 243 L HN 0.224 nan 8.230 nan 0.000 0.431 244 M N -1.040 118.484 119.600 -0.127 0.000 2.229 244 M HA -0.147 4.335 4.480 0.004 0.000 0.264 244 M C 1.670 177.954 176.300 -0.027 0.000 1.063 244 M CA 1.399 56.648 55.300 -0.086 0.000 1.114 244 M CB -0.582 31.978 32.600 -0.068 0.000 1.387 244 M HN 0.216 nan 8.290 nan 0.000 0.420 245 D N 0.644 121.058 120.400 0.024 0.000 2.144 245 D HA -0.133 4.509 4.640 0.004 0.000 0.200 245 D C 1.895 178.256 176.300 0.100 0.000 0.978 245 D CA 1.212 55.255 54.000 0.072 0.000 0.833 245 D CB -0.188 40.669 40.800 0.095 0.000 0.961 245 D HN 0.133 nan 8.370 nan 0.000 0.470 246 K N 0.892 121.356 120.400 0.107 0.000 2.025 246 K HA -0.009 4.313 4.320 0.004 0.000 0.207 246 K C 2.108 178.769 176.600 0.102 0.000 1.049 246 K CA 0.801 57.188 56.287 0.167 0.000 0.933 246 K CB -0.601 32.092 32.500 0.321 0.000 0.714 246 K HN 0.097 nan 8.250 nan 0.000 0.438 247 L N 0.400 121.562 121.223 -0.101 0.000 2.012 247 L HA -0.194 4.149 4.340 0.004 0.000 0.210 247 L C 2.304 179.276 176.870 0.169 0.000 1.073 247 L CA 0.886 55.542 54.840 -0.306 0.000 0.748 247 L CB -0.485 41.233 42.059 -0.568 0.000 0.891 247 L HN 0.200 nan 8.230 nan 0.000 0.431 248 I N -0.020 120.685 120.570 0.224 0.000 2.179 248 I HA -0.252 3.921 4.170 0.004 0.000 0.242 248 I C 2.880 179.136 176.117 0.232 0.000 1.088 248 I CA 1.920 63.389 61.300 0.281 0.000 1.357 248 I CB -1.205 36.904 38.000 0.183 0.000 1.051 248 I HN 0.379 nan 8.210 nan 0.000 0.409 249 S N 0.497 116.312 115.700 0.191 0.000 2.400 249 S HA -0.190 4.282 4.470 0.004 0.000 0.232 249 S C 1.312 176.019 174.600 0.179 0.000 1.025 249 S CA 1.376 59.679 58.200 0.172 0.000 0.993 249 S CB -0.463 62.829 63.200 0.153 0.000 0.808 249 S HN 0.394 nan 8.310 nan 0.000 0.478 250 D N 0.734 121.276 120.400 0.237 0.000 2.349 250 D HA 0.284 4.926 4.640 0.004 0.000 0.224 250 D C -0.211 176.203 176.300 0.190 0.000 1.029 250 D CA 0.065 54.217 54.000 0.254 0.000 0.879 250 D CB -0.106 40.940 40.800 0.409 0.000 0.906 250 D HN 0.307 nan 8.370 nan 0.000 0.528 251 L N 0.992 122.308 121.223 0.155 0.000 2.343 251 L HA 0.378 4.720 4.340 0.004 0.000 0.275 251 L C -2.136 174.702 176.870 -0.053 0.000 1.056 251 L CA -2.171 52.681 54.840 0.019 0.000 0.804 251 L CB 1.021 43.116 42.059 0.061 0.000 1.203 251 L HN -0.278 nan 8.230 nan 0.000 0.440 252 P HA 0.217 nan 4.420 nan 0.000 0.271 252 P C 1.156 178.298 177.300 -0.263 0.000 1.218 252 P CA -0.154 62.793 63.100 -0.255 0.000 0.780 252 P CB 0.609 31.999 31.700 -0.516 0.000 0.901 253 I N 1.683 122.202 120.570 -0.085 0.000 2.143 253 I HA -0.358 3.814 4.170 0.004 0.000 0.245 253 I C 2.093 178.235 176.117 0.042 0.000 1.068 253 I CA 2.016 63.328 61.300 0.020 0.000 1.326 253 I CB -0.882 37.164 38.000 0.077 0.000 1.028 253 I HN 0.520 nan 8.210 nan 0.000 0.412 254 Y N 1.354 121.707 120.300 0.088 0.000 2.569 254 Y HA -0.089 4.462 4.550 0.002 0.000 0.293 254 Y C 1.895 177.867 175.900 0.119 0.000 1.144 254 Y CA 0.678 58.833 58.100 0.091 0.000 1.321 254 Y CB -0.978 37.512 38.460 0.049 0.000 0.982 254 Y HN 0.096 nan 8.280 nan 0.000 0.558 255 K N 0.387 120.663 120.400 -0.206 0.000 2.361 255 K HA 0.170 4.492 4.320 0.004 0.000 0.194 255 K C 1.773 178.436 176.600 0.106 0.000 1.032 255 K CA 0.076 56.331 56.287 -0.055 0.000 1.048 255 K CB 0.109 32.457 32.500 -0.254 0.000 0.842 255 K HN 0.305 nan 8.250 nan 0.000 0.526 256 R N 0.597 121.195 120.500 0.164 0.000 2.081 256 R HA -0.135 4.207 4.340 0.004 0.000 0.235 256 R C 2.336 178.764 176.300 0.212 0.000 1.131 256 R CA 1.336 57.586 56.100 0.250 0.000 0.960 256 R CB -0.487 30.035 30.300 0.369 0.000 0.856 256 R HN 0.314 nan 8.270 nan 0.000 0.436 257 H N 1.547 120.778 119.070 0.269 0.000 2.289 257 H HA -0.129 4.429 4.556 0.004 0.000 0.296 257 H C 1.383 176.758 175.328 0.077 0.000 1.091 257 H CA 2.136 58.318 56.048 0.223 0.000 1.274 257 H CB -0.193 29.756 29.762 0.310 0.000 1.364 257 H HN 0.295 nan 8.280 nan 0.000 0.490 258 N N -0.842 118.051 118.700 0.322 0.000 2.120 258 N HA -0.159 4.583 4.740 0.004 0.000 0.188 258 N C 1.823 177.385 175.510 0.087 0.000 1.024 258 N CA 1.002 54.184 53.050 0.221 0.000 0.852 258 N CB -0.169 38.459 38.487 0.236 0.000 1.003 258 N HN 0.168 nan 8.380 nan 0.000 0.424 259 F N 1.395 121.304 119.950 -0.068 0.000 2.234 259 F HA 0.041 4.570 4.527 0.004 0.000 0.296 259 F C 2.264 177.945 175.800 -0.199 0.000 1.089 259 F CA 0.722 58.664 58.000 -0.097 0.000 1.343 259 F CB -0.288 38.707 39.000 -0.008 0.000 1.040 259 F HN -0.078 nan 8.300 nan 0.000 0.498 260 M N 0.549 119.916 119.600 -0.388 0.000 2.067 260 M HA -0.124 4.358 4.480 0.004 0.000 0.260 260 M C 2.194 178.134 176.300 -0.601 0.000 1.069 260 M CA 2.350 57.261 55.300 -0.650 0.000 1.117 260 M CB -0.883 31.077 32.600 -1.066 0.000 1.334 260 M HN 0.071 nan 8.290 nan 0.000 0.407 261 V N -1.355 118.235 119.914 -0.540 0.000 3.078 261 V HA -0.051 4.071 4.120 0.004 0.000 0.265 261 V C 1.920 177.752 176.094 -0.436 0.000 1.122 261 V CA 1.698 63.707 62.300 -0.483 0.000 1.141 261 V CB -1.980 29.615 31.823 -0.379 0.000 0.735 261 V HN 0.675 nan 8.190 nan 0.000 0.498 262 S N 0.219 115.652 115.700 -0.444 0.000 2.458 262 S HA 0.237 4.709 4.470 0.004 0.000 0.223 262 S C 0.856 175.229 174.600 -0.378 0.000 1.019 262 S CA -0.160 57.708 58.200 -0.554 0.000 0.937 262 S CB -0.739 62.140 63.200 -0.534 0.000 0.788 262 S HN 0.561 nan 8.310 nan 0.000 0.511 263 L N 3.601 124.557 121.223 -0.445 0.000 2.543 263 L HA 0.176 4.518 4.340 0.004 0.000 0.285 263 L C -2.004 174.713 176.870 -0.255 0.000 1.236 263 L CA -1.389 53.224 54.840 -0.378 0.000 0.871 263 L CB -0.271 41.499 42.059 -0.481 0.000 1.121 263 L HN 0.175 nan 8.230 nan 0.000 0.501 264 P HA -0.037 nan 4.420 nan 0.000 0.268 264 P C -0.967 176.210 177.300 -0.206 0.000 1.205 264 P CA -0.133 62.849 63.100 -0.196 0.000 0.771 264 P CB 0.387 31.941 31.700 -0.244 0.000 0.858 265 N N 3.065 121.660 118.700 -0.174 0.000 3.178 265 N HA 0.055 4.797 4.740 0.004 0.000 0.300 265 N C 1.342 176.774 175.510 -0.130 0.000 1.242 265 N CA -0.004 52.962 53.050 -0.140 0.000 1.192 265 N CB -0.172 38.263 38.487 -0.087 0.000 1.463 265 N HN 0.539 nan 8.380 nan 0.000 0.539 266 I N -2.009 118.460 120.570 -0.169 0.000 2.716 266 I HA 0.005 4.177 4.170 0.004 0.000 0.259 266 I C 0.729 176.770 176.117 -0.126 0.000 1.172 266 I CA 0.555 61.743 61.300 -0.187 0.000 1.478 266 I CB 0.095 37.918 38.000 -0.294 0.000 1.104 266 I HN 0.021 nan 8.210 nan 0.000 0.439 267 T N -3.261 111.240 114.554 -0.087 0.000 2.865 267 T HA 0.340 4.693 4.350 0.004 0.000 0.294 267 T C 0.086 174.770 174.700 -0.025 0.000 1.119 267 T CA -0.574 61.495 62.100 -0.051 0.000 1.007 267 T CB 1.985 70.835 68.868 -0.030 0.000 1.225 267 T HN -0.051 nan 8.240 nan 0.000 0.515 268 D N 0.715 121.108 120.400 -0.010 0.000 2.178 268 D HA -0.013 4.629 4.640 0.004 0.000 0.202 268 D C 2.131 178.442 176.300 0.018 0.000 0.974 268 D CA 1.143 55.147 54.000 0.007 0.000 0.841 268 D CB -0.229 40.574 40.800 0.004 0.000 0.953 268 D HN 0.510 nan 8.370 nan 0.000 0.478 269 S N -0.135 115.573 115.700 0.013 0.000 2.368 269 S HA -0.080 4.393 4.470 0.004 0.000 0.224 269 S C 2.325 176.934 174.600 0.015 0.000 1.029 269 S CA 0.413 58.626 58.200 0.023 0.000 0.988 269 S CB -0.071 63.144 63.200 0.026 0.000 0.838 269 S HN 0.087 nan 8.310 nan 0.000 0.462 270 V N 2.377 122.283 119.914 -0.014 0.000 2.295 270 V HA -0.175 3.948 4.120 0.004 0.000 0.246 270 V C 2.093 178.155 176.094 -0.052 0.000 1.049 270 V CA 1.568 63.832 62.300 -0.059 0.000 1.024 270 V CB -0.705 31.058 31.823 -0.100 0.000 0.648 270 V HN 0.450 nan 8.190 nan 0.000 0.447 271 I N 0.025 120.592 120.570 -0.005 0.000 2.163 271 I HA -0.255 3.918 4.170 0.004 0.000 0.243 271 I C 2.649 178.870 176.117 0.174 0.000 1.085 271 I CA 1.858 63.215 61.300 0.096 0.000 1.347 271 I CB -0.395 37.691 38.000 0.143 0.000 1.044 271 I HN 0.342 nan 8.210 nan 0.000 0.408 272 E N 1.411 121.677 120.200 0.110 0.000 2.110 272 E HA -0.244 4.109 4.350 0.004 0.000 0.193 272 E C 2.066 178.750 176.600 0.141 0.000 0.988 272 E CA 1.446 57.915 56.400 0.114 0.000 0.804 272 E CB -0.111 29.631 29.700 0.071 0.000 0.745 272 E HN 0.248 nan 8.360 nan 0.000 0.458 273 K N 0.081 120.547 120.400 0.109 0.000 2.097 273 K HA -0.109 4.213 4.320 0.004 0.000 0.205 273 K C 1.980 178.684 176.600 0.175 0.000 1.050 273 K CA 1.171 57.551 56.287 0.154 0.000 0.938 273 K CB 0.043 32.592 32.500 0.082 0.000 0.718 273 K HN -0.027 nan 8.250 nan 0.000 0.442 274 K N 0.246 120.667 120.400 0.035 0.000 2.057 274 K HA -0.157 4.165 4.320 0.004 0.000 0.207 274 K C 2.270 178.999 176.600 0.216 0.000 1.049 274 K CA 1.227 57.484 56.287 -0.049 0.000 0.931 274 K CB -0.106 32.171 32.500 -0.371 0.000 0.714 274 K HN 0.109 nan 8.250 nan 0.000 0.440 275 R N 0.916 121.620 120.500 0.340 0.000 2.081 275 R HA -0.162 4.180 4.340 0.004 0.000 0.235 275 R C 1.993 178.461 176.300 0.281 0.000 1.131 275 R CA 1.405 57.697 56.100 0.320 0.000 0.960 275 R CB 0.026 30.450 30.300 0.207 0.000 0.856 275 R HN 0.169 nan 8.270 nan 0.000 0.436 276 Q N -0.181 119.797 119.800 0.295 0.000 2.124 276 Q HA -0.152 4.190 4.340 0.004 0.000 0.202 276 Q C 1.984 178.098 176.000 0.190 0.000 0.977 276 Q CA 1.379 57.378 55.803 0.327 0.000 0.850 276 Q CB -0.389 28.566 28.738 0.362 0.000 0.901 276 Q HN 0.318 nan 8.270 nan 0.000 0.429 277 F N 0.656 120.644 119.950 0.063 0.000 2.102 277 F HA -0.142 4.387 4.527 0.003 0.000 0.298 277 F C 2.240 178.109 175.800 0.116 0.000 1.105 277 F CA 0.955 58.979 58.000 0.040 0.000 1.239 277 F CB -0.384 38.630 39.000 0.023 0.000 0.991 277 F HN 0.005 nan 8.300 nan 0.000 0.474 278 L N -0.513 120.919 121.223 0.349 0.000 2.291 278 L HA -0.169 4.173 4.340 0.004 0.000 0.214 278 L C 2.048 179.073 176.870 0.258 0.000 1.120 278 L CA 1.060 56.089 54.840 0.315 0.000 0.799 278 L CB -0.545 41.662 42.059 0.246 0.000 0.925 278 L HN 0.081 nan 8.230 nan 0.000 0.446 279 K N -0.246 120.319 120.400 0.275 0.000 2.288 279 K HA -0.127 4.195 4.320 0.004 0.000 0.201 279 K C 1.950 178.780 176.600 0.383 0.000 1.048 279 K CA 0.817 57.366 56.287 0.437 0.000 0.956 279 K CB 0.039 32.840 32.500 0.502 0.000 0.746 279 K HN 0.426 nan 8.250 nan 0.000 0.461 280 Q N -0.093 119.778 119.800 0.118 0.000 2.302 280 Q HA -0.002 4.340 4.340 0.004 0.000 0.202 280 Q C 2.035 178.165 176.000 0.216 0.000 0.936 280 Q CA 0.469 56.279 55.803 0.012 0.000 0.886 280 Q CB 0.217 28.783 28.738 -0.288 0.000 0.986 280 Q HN 0.194 nan 8.270 nan 0.000 0.487 281 R N 0.912 121.552 120.500 0.232 0.000 2.073 281 R HA -0.053 4.289 4.340 0.004 0.000 0.229 281 R C 2.033 178.441 176.300 0.180 0.000 1.120 281 R CA 0.861 57.099 56.100 0.231 0.000 0.967 281 R CB -0.046 30.424 30.300 0.285 0.000 0.862 281 R HN 0.192 nan 8.270 nan 0.000 0.436 282 I N -0.135 120.519 120.570 0.140 0.000 2.208 282 I HA -0.328 3.844 4.170 0.004 0.000 0.245 282 I C 2.364 178.460 176.117 -0.035 0.000 1.097 282 I CA 1.382 62.662 61.300 -0.033 0.000 1.363 282 I CB -0.515 37.233 38.000 -0.420 0.000 1.051 282 I HN 0.450 nan 8.210 nan 0.000 0.413 283 W N 1.815 123.068 121.300 -0.078 0.000 2.335 283 W HA -0.227 4.434 4.660 0.003 0.000 0.311 283 W C 2.296 178.882 176.519 0.113 0.000 1.213 283 W CA 1.369 58.693 57.345 -0.035 0.000 1.274 283 W CB -0.177 29.137 29.460 -0.243 0.000 1.148 283 W HN 0.102 nan 8.180 nan 0.000 0.498 284 L N 0.638 122.057 121.223 0.327 0.000 2.012 284 L HA -0.261 4.082 4.340 0.004 0.000 0.210 284 L C 2.476 179.373 176.870 0.045 0.000 1.073 284 L CA 1.874 56.873 54.840 0.264 0.000 0.748 284 L CB -1.013 41.210 42.059 0.274 0.000 0.891 284 L HN -0.027 nan 8.230 nan 0.000 0.431 285 E N -0.110 120.046 120.200 -0.073 0.000 2.110 285 E HA -0.170 4.182 4.350 0.004 0.000 0.193 285 E C 2.225 178.403 176.600 -0.703 0.000 0.988 285 E CA 0.986 57.249 56.400 -0.228 0.000 0.804 285 E CB -0.353 29.282 29.700 -0.108 0.000 0.745 285 E HN 0.580 nan 8.360 nan 0.000 0.458 286 G N 0.565 108.745 108.800 -1.033 0.000 2.440 286 G HA2 -0.243 3.719 3.960 0.004 0.000 0.218 286 G HA3 -0.243 3.719 3.960 0.004 0.000 0.218 286 G C 1.229 175.724 174.900 -0.676 0.000 1.154 286 G CA 0.529 44.783 45.100 -1.409 0.000 0.767 286 G HN 0.127 nan 8.290 nan 0.000 0.552 287 F N 1.390 121.037 119.950 -0.505 0.000 2.187 287 F HA 0.235 4.765 4.527 0.005 0.000 0.295 287 F C 2.958 178.596 175.800 -0.269 0.000 1.091 287 F CA 0.737 58.511 58.000 -0.376 0.000 1.308 287 F CB -0.272 38.485 39.000 -0.406 0.000 1.030 287 F HN 0.209 nan 8.300 nan 0.000 0.487 288 A N -0.235 122.560 122.820 -0.042 0.000 2.125 288 A HA -0.021 4.301 4.320 0.004 0.000 0.219 288 A C 2.211 179.771 177.584 -0.039 0.000 1.156 288 A CA 1.551 53.562 52.037 -0.044 0.000 0.671 288 A CB -1.055 17.929 19.000 -0.028 0.000 0.794 288 A HN 0.286 nan 8.150 nan 0.000 0.459 289 A N -1.121 121.661 122.820 -0.063 0.000 2.178 289 A HA 0.331 4.653 4.320 0.004 0.000 0.211 289 A C -0.018 177.571 177.584 0.008 0.000 1.157 289 A CA 0.545 52.607 52.037 0.041 0.000 0.780 289 A CB -0.018 19.136 19.000 0.257 0.000 0.828 289 A HN 0.465 nan 8.150 nan 0.000 0.476 290 D N -0.997 119.354 120.400 -0.083 0.000 9.880 290 D HA -0.110 4.532 4.640 0.004 0.000 0.292 290 D C -0.469 175.756 176.300 -0.124 0.000 2.792 290 D CA 0.516 54.453 54.000 -0.105 0.000 2.581 290 D CB -0.793 39.980 40.800 -0.045 0.000 1.070 290 D HN 0.312 nan 8.370 nan 0.000 0.795 291 L N 0.408 121.506 121.223 -0.209 0.000 2.472 291 L HA 0.536 4.878 4.340 0.004 0.000 0.260 291 L C 1.300 178.153 176.870 -0.028 0.000 1.209 291 L CA -0.528 54.210 54.840 -0.170 0.000 0.817 291 L CB 0.514 42.410 42.059 -0.271 0.000 1.106 291 L HN 0.420 nan 8.230 nan 0.000 0.479 292 V N -1.762 118.189 119.914 0.062 0.000 3.158 292 V HA 0.449 4.572 4.120 0.004 0.000 0.311 292 V C 0.018 176.243 176.094 0.218 0.000 1.181 292 V CA -0.778 61.585 62.300 0.105 0.000 1.054 292 V CB 1.932 33.812 31.823 0.095 0.000 1.085 292 V HN 0.865 nan 8.190 nan 0.000 0.446 293 N N -0.071 118.738 118.700 0.182 0.000 2.205 293 N HA 0.240 4.982 4.740 0.004 0.000 0.201 293 N C -0.027 175.595 175.510 0.187 0.000 1.128 293 N CA -0.052 53.155 53.050 0.261 0.000 0.867 293 N CB 0.394 38.958 38.487 0.128 0.000 0.996 293 N HN 0.762 nan 8.380 nan 0.000 0.503 294 I N 1.863 122.418 120.570 -0.026 0.000 2.353 294 I HA 0.302 4.475 4.170 0.004 0.000 0.293 294 I C 0.492 176.123 176.117 -0.809 0.000 0.992 294 I CA -0.995 60.137 61.300 -0.279 0.000 1.268 294 I CB 1.714 39.626 38.000 -0.147 0.000 1.387 294 I HN -0.175 nan 8.210 nan 0.000 0.478 295 I N 8.532 128.502 120.570 -1.001 0.000 2.741 295 I HA -0.012 4.160 4.170 0.004 0.000 0.288 295 I C -0.875 174.901 176.117 -0.568 0.000 1.192 295 I CA -0.992 59.584 61.300 -1.208 0.000 1.426 295 I CB 0.205 37.819 38.000 -0.643 0.000 1.367 295 I HN 0.462 nan 8.210 nan 0.000 0.563 296 P HA -0.211 nan 4.420 nan 0.000 0.217 296 P C 1.256 178.506 177.300 -0.083 0.000 1.148 296 P CA 1.550 64.569 63.100 -0.135 0.000 0.828 296 P CB 0.050 31.692 31.700 -0.097 0.000 0.783 297 S N -1.053 114.602 115.700 -0.074 0.000 2.561 297 S HA 0.031 4.503 4.470 0.004 0.000 0.225 297 S C 1.635 176.213 174.600 -0.036 0.000 0.977 297 S CA 0.293 58.473 58.200 -0.034 0.000 0.926 297 S CB -1.108 62.092 63.200 -0.000 0.000 0.769 297 S HN 0.141 nan 8.310 nan 0.000 0.533 298 L N 1.509 122.691 121.223 -0.069 0.000 2.872 298 L HA 0.316 4.658 4.340 0.004 0.000 0.245 298 L C 0.065 176.921 176.870 -0.023 0.000 1.211 298 L CA -0.166 54.645 54.840 -0.049 0.000 1.013 298 L CB 0.155 42.164 42.059 -0.083 0.000 1.326 298 L HN 0.168 nan 8.230 nan 0.000 0.525 299 T N -0.514 114.035 114.554 -0.008 0.000 2.945 299 T HA 0.366 4.718 4.350 0.004 0.000 0.286 299 T C -0.896 173.870 174.700 0.109 0.000 1.025 299 T CA -0.227 61.892 62.100 0.032 0.000 1.039 299 T CB 1.965 70.832 68.868 -0.002 0.000 1.068 299 T HN -0.125 nan 8.240 nan 0.000 0.497 300 F N 2.687 122.614 119.950 -0.038 0.000 2.415 300 F HA 0.534 5.064 4.527 0.004 0.000 0.348 300 F C -0.710 175.073 175.800 -0.027 0.000 1.119 300 F CA -1.604 56.378 58.000 -0.031 0.000 1.069 300 F CB 0.695 39.679 39.000 -0.027 0.000 1.124 300 F HN 0.221 nan 8.300 nan 0.000 0.472 301 L N 7.229 128.135 121.223 -0.529 0.000 2.385 301 L HA 0.274 4.617 4.340 0.004 0.000 0.281 301 L C -0.463 176.148 176.870 -0.431 0.000 1.106 301 L CA 0.194 54.802 54.840 -0.386 0.000 0.856 301 L CB -0.038 41.837 42.059 -0.307 0.000 1.186 301 L HN 0.513 nan 8.230 nan 0.000 0.453 302 L N 3.652 124.761 121.223 -0.191 0.000 2.453 302 L HA 0.172 4.514 4.340 0.004 0.000 0.261 302 L C 1.339 178.155 176.870 -0.091 0.000 1.179 302 L CA -0.547 54.235 54.840 -0.097 0.000 0.813 302 L CB 0.395 42.445 42.059 -0.017 0.000 1.110 302 L HN 0.570 nan 8.230 nan 0.000 0.466 303 D N -0.005 120.364 120.400 -0.051 0.000 2.178 303 D HA -0.164 4.479 4.640 0.004 0.000 0.201 303 D C 1.951 178.227 176.300 -0.041 0.000 0.980 303 D CA 1.465 55.441 54.000 -0.040 0.000 0.842 303 D CB 0.255 41.044 40.800 -0.018 0.000 0.948 303 D HN 0.606 nan 8.370 nan 0.000 0.472 304 S N 0.226 115.904 115.700 -0.036 0.000 2.500 304 S HA -0.132 4.340 4.470 0.004 0.000 0.239 304 S C 1.234 175.801 174.600 -0.056 0.000 0.989 304 S CA 1.062 59.239 58.200 -0.038 0.000 0.951 304 S CB 0.133 63.316 63.200 -0.028 0.000 0.759 304 S HN 0.140 nan 8.310 nan 0.000 0.523 305 D N 0.280 120.640 120.400 -0.067 0.000 2.431 305 D HA 0.124 4.766 4.640 0.004 0.000 0.235 305 D C 1.737 178.005 176.300 -0.053 0.000 0.980 305 D CA 0.330 54.279 54.000 -0.085 0.000 0.912 305 D CB -0.387 40.348 40.800 -0.108 0.000 1.056 305 D HN 0.291 nan 8.370 nan 0.000 0.494 306 L N 1.727 122.928 121.223 -0.035 0.000 2.127 306 L HA -0.157 4.185 4.340 0.004 0.000 0.211 306 L C 2.250 179.102 176.870 -0.030 0.000 1.089 306 L CA 1.409 56.261 54.840 0.020 0.000 0.757 306 L CB -0.466 41.605 42.059 0.020 0.000 0.899 306 L HN -0.069 nan 8.230 nan 0.000 0.434 307 E N -0.616 119.548 120.200 -0.060 0.000 2.015 307 E HA -0.135 4.217 4.350 0.004 0.000 0.191 307 E C 2.203 178.753 176.600 -0.082 0.000 0.991 307 E CA 1.736 58.082 56.400 -0.090 0.000 0.802 307 E CB -0.743 28.915 29.700 -0.069 0.000 0.759 307 E HN 0.407 nan 8.360 nan 0.000 0.447 308 T N 2.389 116.905 114.554 -0.062 0.000 2.680 308 T HA -0.189 4.163 4.350 0.004 0.000 0.268 308 T C 2.081 176.763 174.700 -0.029 0.000 1.033 308 T CA 1.308 63.373 62.100 -0.058 0.000 1.152 308 T CB -0.346 68.474 68.868 -0.081 0.000 0.859 308 T HN 0.085 nan 8.240 nan 0.000 0.452 309 L N -0.100 121.135 121.223 0.020 0.000 2.217 309 L HA -0.021 4.321 4.340 0.004 0.000 0.211 309 L C 2.574 179.555 176.870 0.186 0.000 1.107 309 L CA 1.169 56.127 54.840 0.196 0.000 0.783 309 L CB -0.308 41.949 42.059 0.330 0.000 0.919 309 L HN 0.230 nan 8.230 nan 0.000 0.442 310 K N 0.077 120.391 120.400 -0.143 0.000 2.103 310 K HA -0.109 4.213 4.320 0.004 0.000 0.204 310 K C 2.085 178.552 176.600 -0.221 0.000 1.052 310 K CA 0.996 56.982 56.287 -0.501 0.000 0.945 310 K CB 0.048 32.175 32.500 -0.622 0.000 0.722 310 K HN 0.194 nan 8.250 nan 0.000 0.443 311 K N 0.507 120.831 120.400 -0.127 0.000 2.026 311 K HA -0.054 4.268 4.320 0.004 0.000 0.208 311 K C 2.299 178.872 176.600 -0.044 0.000 1.048 311 K CA 1.514 57.758 56.287 -0.072 0.000 0.929 311 K CB -0.097 32.365 32.500 -0.063 0.000 0.713 311 K HN -0.046 nan 8.250 nan 0.000 0.439 312 S N 1.119 116.780 115.700 -0.065 0.000 2.370 312 S HA -0.189 4.283 4.470 0.004 0.000 0.226 312 S C 1.917 176.349 174.600 -0.280 0.000 1.033 312 S CA 1.552 59.632 58.200 -0.200 0.000 1.011 312 S CB -0.201 62.900 63.200 -0.166 0.000 0.852 312 S HN 0.226 nan 8.310 nan 0.000 0.457 313 M N 1.777 121.358 119.600 -0.031 0.000 2.159 313 M HA -0.032 4.450 4.480 0.004 0.000 0.263 313 M C 1.592 177.913 176.300 0.035 0.000 1.063 313 M CA 1.579 56.889 55.300 0.016 0.000 1.110 313 M CB -0.379 32.241 32.600 0.033 0.000 1.374 313 M HN 0.057 nan 8.290 nan 0.000 0.411 314 K N -1.264 119.149 120.400 0.021 0.000 2.057 314 K HA -0.147 4.175 4.320 0.004 0.000 0.206 314 K C 1.901 178.576 176.600 0.126 0.000 1.050 314 K CA 1.589 57.908 56.287 0.053 0.000 0.935 314 K CB -0.541 31.974 32.500 0.025 0.000 0.715 314 K HN 0.339 nan 8.250 nan 0.000 0.439 315 F N 1.111 121.060 119.950 -0.001 0.000 2.051 315 F HA -0.224 4.305 4.527 0.004 0.000 0.296 315 F C 1.907 177.854 175.800 0.244 0.000 1.122 315 F CA 1.388 59.434 58.000 0.077 0.000 1.201 315 F CB -0.638 38.382 39.000 0.033 0.000 0.978 315 F HN 0.029 nan 8.300 nan 0.000 0.472 316 Y N 0.206 120.554 120.300 0.081 0.000 2.114 316 Y HA -0.303 4.249 4.550 0.003 0.000 0.282 316 Y C 2.763 178.727 175.900 0.107 0.000 1.165 316 Y CA 1.195 59.340 58.100 0.076 0.000 1.148 316 Y CB -0.526 38.060 38.460 0.210 0.000 0.972 316 Y HN 0.001 nan 8.280 nan 0.000 0.504 317 R N -0.435 120.204 120.500 0.232 0.000 2.091 317 R HA -0.151 4.191 4.340 0.004 0.000 0.238 317 R C 2.281 178.639 176.300 0.097 0.000 1.136 317 R CA 1.937 58.123 56.100 0.143 0.000 0.959 317 R CB -0.685 29.664 30.300 0.082 0.000 0.856 317 R HN 0.253 nan 8.270 nan 0.000 0.437 318 T N 0.624 115.200 114.554 0.035 0.000 2.777 318 T HA -0.081 4.271 4.350 0.004 0.000 0.266 318 T C 1.955 176.609 174.700 -0.076 0.000 1.040 318 T CA 1.203 63.297 62.100 -0.010 0.000 1.141 318 T CB -0.089 68.781 68.868 0.004 0.000 0.868 318 T HN -0.003 nan 8.240 nan 0.000 0.444 319 V N 0.571 120.360 119.914 -0.209 0.000 2.392 319 V HA -0.110 4.013 4.120 0.004 0.000 0.249 319 V C 1.668 177.532 176.094 -0.383 0.000 1.059 319 V CA 1.561 63.637 62.300 -0.374 0.000 1.051 319 V CB -0.627 30.827 31.823 -0.615 0.000 0.658 319 V HN 0.471 nan 8.190 nan 0.000 0.455 320 F N 0.265 120.139 119.950 -0.125 0.000 2.660 320 F HA 0.456 4.986 4.527 0.004 0.000 0.302 320 F C 1.696 177.454 175.800 -0.071 0.000 1.103 320 F CA 0.413 58.358 58.000 -0.091 0.000 1.340 320 F CB -0.368 38.590 39.000 -0.070 0.000 1.048 320 F HN 0.222 nan 8.300 nan 0.000 0.551 321 G N 1.186 110.013 108.800 0.044 0.000 2.323 321 G HA2 -0.241 3.721 3.960 0.004 0.000 0.292 321 G HA3 -0.241 3.721 3.960 0.004 0.000 0.292 321 G C 0.468 175.380 174.900 0.020 0.000 1.040 321 G CA 0.641 45.746 45.100 0.008 0.000 0.942 321 G HN 0.644 nan 8.290 nan 0.000 0.506 322 V N -2.607 117.333 119.914 0.043 0.000 3.166 322 V HA 0.336 4.458 4.120 0.004 0.000 0.332 322 V C 0.734 176.835 176.094 0.013 0.000 1.434 322 V CA 0.063 62.377 62.300 0.024 0.000 1.121 322 V CB -0.018 31.826 31.823 0.036 0.000 1.062 322 V HN 0.465 nan 8.190 nan 0.000 0.489 323 D N 0.600 121.007 120.400 0.011 0.000 2.447 323 D HA 0.127 4.770 4.640 0.004 0.000 0.265 323 D C 0.832 177.124 176.300 -0.012 0.000 1.250 323 D CA -0.202 53.802 54.000 0.008 0.000 1.046 323 D CB 1.207 42.015 40.800 0.014 0.000 1.095 323 D HN 0.093 nan 8.370 nan 0.000 0.555 324 E N 0.129 120.323 120.200 -0.009 0.000 2.035 324 E HA -0.216 4.136 4.350 0.004 0.000 0.204 324 E C 2.068 178.646 176.600 -0.037 0.000 1.025 324 E CA 2.422 58.811 56.400 -0.019 0.000 0.835 324 E CB -1.160 28.533 29.700 -0.012 0.000 0.764 324 E HN 0.584 nan 8.360 nan 0.000 0.457 325 T N 0.769 115.302 114.554 -0.036 0.000 2.555 325 T HA -0.224 4.128 4.350 0.004 0.000 0.264 325 T C 2.091 176.747 174.700 -0.074 0.000 1.083 325 T CA 1.966 64.035 62.100 -0.050 0.000 1.179 325 T CB -0.764 68.078 68.868 -0.043 0.000 0.863 325 T HN 0.099 nan 8.240 nan 0.000 0.412 326 S N 1.501 117.159 115.700 -0.071 0.000 2.389 326 S HA -0.138 4.335 4.470 0.004 0.000 0.231 326 S C 2.032 176.553 174.600 -0.132 0.000 1.052 326 S CA 1.202 59.345 58.200 -0.095 0.000 1.053 326 S CB -0.733 62.426 63.200 -0.068 0.000 0.886 326 S HN 0.326 nan 8.310 nan 0.000 0.456 327 L N 1.613 122.770 121.223 -0.108 0.000 1.976 327 L HA -0.201 4.141 4.340 0.004 0.000 0.209 327 L C 3.017 179.781 176.870 -0.176 0.000 1.071 327 L CA 1.728 56.487 54.840 -0.135 0.000 0.746 327 L CB -0.987 41.026 42.059 -0.077 0.000 0.890 327 L HN 0.507 nan 8.230 nan 0.000 0.432 328 Q N 0.357 120.080 119.800 -0.127 0.000 2.181 328 Q HA -0.289 4.054 4.340 0.004 0.000 0.205 328 Q C 2.201 178.100 176.000 -0.170 0.000 0.980 328 Q CA 1.610 57.337 55.803 -0.126 0.000 0.862 328 Q CB -0.513 28.175 28.738 -0.083 0.000 0.905 328 Q HN 0.443 nan 8.270 nan 0.000 0.429 329 R N 0.780 121.174 120.500 -0.177 0.000 2.091 329 R HA -0.076 4.267 4.340 0.004 0.000 0.238 329 R C 2.348 178.463 176.300 -0.308 0.000 1.136 329 R CA 1.378 57.361 56.100 -0.195 0.000 0.959 329 R CB -0.145 30.055 30.300 -0.167 0.000 0.856 329 R HN 0.350 nan 8.270 nan 0.000 0.437 330 L N -0.425 120.532 121.223 -0.442 0.000 2.156 330 L HA -0.016 4.326 4.340 0.004 0.000 0.208 330 L C 2.570 178.877 176.870 -0.938 0.000 1.095 330 L CA 0.858 55.179 54.840 -0.865 0.000 0.770 330 L CB -0.378 41.056 42.059 -1.042 0.000 0.914 330 L HN 0.259 nan 8.230 nan 0.000 0.439 331 A N 0.276 122.802 122.820 -0.489 0.000 1.930 331 A HA -0.214 4.108 4.320 0.004 0.000 0.217 331 A C 2.429 179.908 177.584 -0.175 0.000 1.175 331 A CA 1.462 53.345 52.037 -0.256 0.000 0.627 331 A CB -0.489 18.430 19.000 -0.136 0.000 0.815 331 A HN 0.333 nan 8.150 nan 0.000 0.443 332 R N 0.057 120.442 120.500 -0.191 0.000 2.080 332 R HA -0.189 4.154 4.340 0.004 0.000 0.236 332 R C 1.559 177.802 176.300 -0.095 0.000 1.137 332 R CA 2.131 58.160 56.100 -0.118 0.000 0.943 332 R CB -0.440 29.790 30.300 -0.118 0.000 0.846 332 R HN 0.515 nan 8.270 nan 0.000 0.431 333 D N -0.035 120.263 120.400 -0.169 0.000 2.087 333 D HA -0.211 4.431 4.640 0.004 0.000 0.192 333 D C 1.643 178.030 176.300 0.144 0.000 0.993 333 D CA 1.134 55.104 54.000 -0.050 0.000 0.828 333 D CB -0.584 40.159 40.800 -0.094 0.000 0.968 333 D HN 0.443 nan 8.370 nan 0.000 0.448 334 W N 1.312 122.598 121.300 -0.025 0.000 2.961 334 W HA 0.083 4.745 4.660 0.004 0.000 0.240 334 W C 0.411 176.920 176.519 -0.018 0.000 1.305 334 W CA -0.007 57.325 57.345 -0.022 0.000 1.465 334 W CB -1.260 28.187 29.460 -0.022 0.000 1.135 334 W HN 0.240 nan 8.180 nan 0.000 0.688 335 E N -0.666 119.624 120.200 0.150 0.000 2.722 335 E HA -0.253 4.099 4.350 0.004 0.000 0.265 335 E C 0.431 177.080 176.600 0.081 0.000 1.081 335 E CA 0.895 57.345 56.400 0.083 0.000 0.781 335 E CB -2.341 27.402 29.700 0.072 0.000 1.372 335 E HN 0.482 nan 8.360 nan 0.000 0.423 336 I N -2.715 117.914 120.570 0.100 0.000 3.522 336 I HA 0.541 4.713 4.170 0.004 0.000 0.292 336 I C 0.330 176.473 176.117 0.042 0.000 1.147 336 I CA -1.181 60.170 61.300 0.085 0.000 1.032 336 I CB 1.342 39.424 38.000 0.137 0.000 1.337 336 I HN 0.008 nan 8.210 nan 0.000 0.496 337 E N 0.375 120.597 120.200 0.037 0.000 2.212 337 E HA 0.358 4.710 4.350 0.004 0.000 0.270 337 E C 0.276 176.879 176.600 0.005 0.000 0.956 337 E CA -0.884 55.523 56.400 0.011 0.000 0.825 337 E CB 2.360 32.067 29.700 0.011 0.000 1.167 337 E HN 0.420 nan 8.360 nan 0.000 0.400 338 V N 2.313 122.216 119.914 -0.018 0.000 2.250 338 V HA -0.382 3.741 4.120 0.004 0.000 0.253 338 V C 1.409 177.503 176.094 -0.000 0.000 1.065 338 V CA 2.606 64.891 62.300 -0.025 0.000 1.039 338 V CB -0.969 30.838 31.823 -0.028 0.000 0.647 338 V HN 0.802 nan 8.190 nan 0.000 0.446 339 D N -0.447 119.958 120.400 0.007 0.000 2.269 339 D HA -0.280 4.362 4.640 0.004 0.000 0.191 339 D C 2.296 178.613 176.300 0.028 0.000 1.007 339 D CA 2.115 56.124 54.000 0.016 0.000 0.855 339 D CB -0.383 40.426 40.800 0.016 0.000 0.979 339 D HN 0.585 nan 8.370 nan 0.000 0.452 340 Q N -0.234 119.588 119.800 0.037 0.000 2.133 340 Q HA -0.179 4.163 4.340 0.004 0.000 0.208 340 Q C 2.342 178.386 176.000 0.075 0.000 0.991 340 Q CA 1.346 57.182 55.803 0.055 0.000 0.867 340 Q CB -0.185 28.594 28.738 0.069 0.000 0.911 340 Q HN 0.230 nan 8.270 nan 0.000 0.417 341 V N 1.194 121.153 119.914 0.076 0.000 2.295 341 V HA -0.247 3.875 4.120 0.004 0.000 0.246 341 V C 1.865 177.994 176.094 0.059 0.000 1.049 341 V CA 2.034 64.388 62.300 0.090 0.000 1.024 341 V CB -0.565 31.267 31.823 0.016 0.000 0.648 341 V HN 0.369 nan 8.190 nan 0.000 0.447 342 E N 0.457 120.675 120.200 0.031 0.000 2.333 342 E HA -0.131 4.221 4.350 0.004 0.000 0.198 342 E C 2.036 178.654 176.600 0.030 0.000 1.007 342 E CA 1.045 57.459 56.400 0.024 0.000 0.845 342 E CB -0.237 29.473 29.700 0.016 0.000 0.766 342 E HN 0.615 nan 8.360 nan 0.000 0.507 343 A N 0.318 123.160 122.820 0.037 0.000 2.238 343 A HA 0.018 4.340 4.320 0.004 0.000 0.208 343 A C 1.866 179.472 177.584 0.036 0.000 1.177 343 A CA 0.371 52.428 52.037 0.034 0.000 0.804 343 A CB -0.175 18.845 19.000 0.033 0.000 0.823 343 A HN 0.128 nan 8.150 nan 0.000 0.482 344 M N -0.357 119.272 119.600 0.048 0.000 2.486 344 M HA 0.244 4.727 4.480 0.004 0.000 0.264 344 M C 0.837 177.157 176.300 0.032 0.000 1.125 344 M CA 0.562 55.891 55.300 0.048 0.000 1.144 344 M CB -0.107 32.544 32.600 0.085 0.000 1.353 344 M HN 0.567 nan 8.290 nan 0.000 0.466 345 I N -3.136 117.451 120.570 0.028 0.000 3.237 345 I HA 0.385 4.557 4.170 0.004 0.000 0.308 345 I C 0.346 176.466 176.117 0.005 0.000 1.093 345 I CA -0.969 60.338 61.300 0.011 0.000 1.001 345 I CB 1.687 39.692 38.000 0.009 0.000 1.245 345 I HN -0.083 nan 8.210 nan 0.000 0.485 346 K N 0.596 120.990 120.400 -0.010 0.000 2.306 346 K HA 0.074 4.396 4.320 0.004 0.000 0.200 346 K C 1.993 178.584 176.600 -0.014 0.000 1.083 346 K CA 1.207 57.491 56.287 -0.005 0.000 0.959 346 K CB 0.023 32.514 32.500 -0.015 0.000 0.994 346 K HN 0.781 nan 8.250 nan 0.000 0.492 347 S N 2.167 117.844 115.700 -0.038 0.000 2.407 347 S HA -0.112 4.361 4.470 0.004 0.000 0.235 347 S C -1.045 173.537 174.600 -0.031 0.000 1.036 347 S CA 1.046 59.211 58.200 -0.059 0.000 1.013 347 S CB -1.451 61.714 63.200 -0.059 0.000 0.820 347 S HN 0.075 nan 8.310 nan 0.000 0.476 348 P HA 0.172 nan 4.420 nan 0.000 0.221 348 P C 1.633 178.950 177.300 0.028 0.000 1.150 348 P CA 1.411 64.523 63.100 0.020 0.000 0.800 348 P CB -0.240 31.470 31.700 0.017 0.000 0.787 349 A N -0.548 122.280 122.820 0.014 0.000 1.968 349 A HA -0.104 4.218 4.320 0.004 0.000 0.217 349 A C 2.231 179.804 177.584 -0.018 0.000 1.169 349 A CA 1.112 53.158 52.037 0.015 0.000 0.638 349 A CB -1.655 17.360 19.000 0.026 0.000 0.812 349 A HN -0.030 nan 8.150 nan 0.000 0.446 350 V N -1.176 118.694 119.914 -0.073 0.000 2.277 350 V HA -0.324 3.798 4.120 0.004 0.000 0.255 350 V C 1.731 177.548 176.094 -0.463 0.000 1.074 350 V CA 2.293 64.436 62.300 -0.262 0.000 1.058 350 V CB -0.872 30.655 31.823 -0.494 0.000 0.656 350 V HN 0.629 nan 8.190 nan 0.000 0.449 351 F N -0.312 119.636 119.950 -0.002 0.000 2.730 351 F HA 0.328 4.857 4.527 0.004 0.000 0.295 351 F C 0.834 176.634 175.800 -0.000 0.000 1.143 351 F CA -0.127 57.873 58.000 -0.000 0.000 1.367 351 F CB 0.036 39.028 39.000 -0.014 0.000 0.970 351 F HN -0.020 nan 8.300 nan 0.000 0.514 352 K N 1.635 122.087 120.400 0.088 0.000 2.316 352 K HA 0.336 4.658 4.320 0.004 0.000 0.267 352 K C -2.578 174.042 176.600 0.034 0.000 1.025 352 K CA -1.860 54.465 56.287 0.064 0.000 0.896 352 K CB 1.035 33.563 32.500 0.046 0.000 1.124 352 K HN -0.137 nan 8.250 nan 0.000 0.451 353 P HA -0.059 nan 4.420 nan 0.000 0.261 353 P C -0.407 176.901 177.300 0.013 0.000 1.203 353 P CA 0.193 63.306 63.100 0.021 0.000 0.767 353 P CB 0.568 32.284 31.700 0.027 0.000 0.785 354 T N -1.363 113.194 114.554 0.004 0.000 2.926 354 T HA 0.304 4.656 4.350 0.004 0.000 0.289 354 T C 0.669 175.370 174.700 0.001 0.000 1.054 354 T CA -0.714 61.388 62.100 0.004 0.000 1.015 354 T CB 1.219 70.088 68.868 0.003 0.000 1.167 354 T HN 0.048 nan 8.240 nan 0.000 0.526 355 D N -0.180 120.222 120.400 0.003 0.000 2.350 355 D HA -0.014 4.629 4.640 0.004 0.000 0.216 355 D C 1.493 177.793 176.300 -0.001 0.000 0.968 355 D CA 0.733 54.735 54.000 0.002 0.000 0.894 355 D CB 0.135 40.938 40.800 0.004 0.000 0.909 355 D HN 0.809 nan 8.370 nan 0.000 0.520 356 E N 0.236 120.434 120.200 -0.003 0.000 2.190 356 E HA -0.036 4.316 4.350 0.004 0.000 0.191 356 E C 0.193 176.783 176.600 -0.016 0.000 0.978 356 E CA 0.376 56.772 56.400 -0.007 0.000 0.839 356 E CB 0.482 30.180 29.700 -0.004 0.000 0.787 356 E HN 0.390 nan 8.360 nan 0.000 0.473 357 E N -1.295 118.891 120.200 -0.022 0.000 2.392 357 E HA 0.134 4.486 4.350 0.004 0.000 0.281 357 E C -1.150 175.428 176.600 -0.037 0.000 1.088 357 E CA -0.722 55.657 56.400 -0.035 0.000 0.850 357 E CB 1.135 30.799 29.700 -0.059 0.000 1.267 357 E HN -0.076 nan 8.360 nan 0.000 0.438 358 T N 0.577 115.109 114.554 -0.036 0.000 2.902 358 T HA 0.243 4.595 4.350 0.004 0.000 0.280 358 T C 1.198 175.864 174.700 -0.056 0.000 0.992 358 T CA -0.166 61.917 62.100 -0.028 0.000 1.015 358 T CB 0.891 69.754 68.868 -0.009 0.000 1.044 358 T HN 0.551 nan 8.240 nan 0.000 0.520 359 I N 2.393 122.943 120.570 -0.034 0.000 2.074 359 I HA -0.240 3.932 4.170 0.004 0.000 0.238 359 I C 2.387 178.449 176.117 -0.091 0.000 1.037 359 I CA 1.939 63.211 61.300 -0.046 0.000 1.301 359 I CB -0.599 37.434 38.000 0.056 0.000 1.016 359 I HN 0.700 nan 8.210 nan 0.000 0.400 360 Q N 0.414 120.169 119.800 -0.075 0.000 2.082 360 Q HA -0.304 4.038 4.340 0.004 0.000 0.211 360 Q C 2.244 178.176 176.000 -0.114 0.000 1.002 360 Q CA 2.635 58.372 55.803 -0.111 0.000 0.868 360 Q CB -0.623 28.057 28.738 -0.096 0.000 0.931 360 Q HN 0.713 nan 8.270 nan 0.000 0.414 361 E N 0.078 120.223 120.200 -0.092 0.000 2.085 361 E HA -0.207 4.145 4.350 0.004 0.000 0.194 361 E C 2.152 178.641 176.600 -0.186 0.000 0.994 361 E CA 1.044 57.383 56.400 -0.101 0.000 0.801 361 E CB -0.182 29.476 29.700 -0.070 0.000 0.743 361 E HN 0.236 nan 8.360 nan 0.000 0.453 362 R N 0.936 121.282 120.500 -0.256 0.000 2.062 362 R HA -0.106 4.236 4.340 0.004 0.000 0.231 362 R C 2.360 178.220 176.300 -0.732 0.000 1.136 362 R CA 1.068 56.875 56.100 -0.489 0.000 0.948 362 R CB -0.201 29.814 30.300 -0.474 0.000 0.845 362 R HN 0.154 nan 8.270 nan 0.000 0.430 363 L N 0.405 121.356 121.223 -0.454 0.000 2.131 363 L HA -0.141 4.202 4.340 0.004 0.000 0.210 363 L C 2.673 179.416 176.870 -0.211 0.000 1.092 363 L CA 1.250 55.919 54.840 -0.284 0.000 0.759 363 L CB -0.494 41.510 42.059 -0.092 0.000 0.903 363 L HN 0.328 nan 8.230 nan 0.000 0.435 364 S N 0.137 115.724 115.700 -0.189 0.000 2.368 364 S HA -0.246 4.226 4.470 0.004 0.000 0.225 364 S C 2.186 176.720 174.600 -0.110 0.000 1.030 364 S CA 1.526 59.656 58.200 -0.117 0.000 0.999 364 S CB -0.105 63.045 63.200 -0.084 0.000 0.844 364 S HN 0.368 nan 8.310 nan 0.000 0.459 365 R N -1.192 119.207 120.500 -0.168 0.000 2.092 365 R HA -0.065 4.277 4.340 0.004 0.000 0.231 365 R C 1.996 178.273 176.300 -0.037 0.000 1.119 365 R CA 1.527 57.563 56.100 -0.105 0.000 0.970 365 R CB -0.457 29.764 30.300 -0.131 0.000 0.864 365 R HN 0.445 nan 8.270 nan 0.000 0.440 366 Y N 0.951 121.101 120.300 -0.250 0.000 2.165 366 Y HA -0.194 4.359 4.550 0.004 0.000 0.286 366 Y C 2.098 177.736 175.900 -0.438 0.000 1.155 366 Y CA 0.889 58.626 58.100 -0.605 0.000 1.164 366 Y CB -0.552 37.383 38.460 -0.875 0.000 0.978 366 Y HN 0.082 nan 8.280 nan 0.000 0.513 367 I N -0.417 120.111 120.570 -0.071 0.000 2.315 367 I HA -0.310 3.862 4.170 0.004 0.000 0.248 367 I C 2.344 178.488 176.117 0.046 0.000 1.117 367 I CA 1.286 62.585 61.300 -0.001 0.000 1.404 367 I CB -0.547 37.441 38.000 -0.020 0.000 1.071 367 I HN 0.231 nan 8.210 nan 0.000 0.419 368 Q N 0.772 120.585 119.800 0.021 0.000 2.046 368 Q HA -0.207 4.135 4.340 0.004 0.000 0.200 368 Q C 2.150 178.179 176.000 0.048 0.000 0.975 368 Q CA 1.493 57.313 55.803 0.029 0.000 0.836 368 Q CB -0.132 28.616 28.738 0.018 0.000 0.896 368 Q HN 0.586 nan 8.270 nan 0.000 0.428 369 E N 0.175 120.423 120.200 0.080 0.000 2.077 369 E HA -0.185 4.168 4.350 0.004 0.000 0.193 369 E C 1.763 178.455 176.600 0.153 0.000 0.989 369 E CA 0.839 57.311 56.400 0.120 0.000 0.800 369 E CB -0.216 29.601 29.700 0.195 0.000 0.746 369 E HN 0.243 nan 8.360 nan 0.000 0.452 370 F N 1.283 121.283 119.950 0.083 0.000 2.102 370 F HA -0.215 4.314 4.527 0.003 0.000 0.298 370 F C 2.160 177.973 175.800 0.021 0.000 1.105 370 F CA 1.281 59.370 58.000 0.147 0.000 1.239 370 F CB -0.193 38.941 39.000 0.224 0.000 0.991 370 F HN 0.001 nan 8.300 nan 0.000 0.474 371 C N 0.188 119.508 119.300 0.034 0.000 2.468 371 C HA -0.001 4.461 4.460 0.004 0.000 0.277 371 C C 2.798 177.617 174.990 -0.285 0.000 1.400 371 C CA 0.288 59.163 59.018 -0.238 0.000 1.770 371 C CB -1.364 26.180 27.740 -0.328 0.000 1.905 371 C HN 0.512 nan 8.230 nan 0.000 0.519 372 L N 0.816 121.949 121.223 -0.150 0.000 2.109 372 L HA -0.091 4.251 4.340 0.004 0.000 0.207 372 L C 2.766 179.551 176.870 -0.141 0.000 1.086 372 L CA 1.588 56.359 54.840 -0.115 0.000 0.760 372 L CB -0.474 41.559 42.059 -0.044 0.000 0.910 372 L HN 0.329 nan 8.230 nan 0.000 0.437 373 A N -0.736 121.983 122.820 -0.168 0.000 2.021 373 A HA -0.056 4.266 4.320 0.004 0.000 0.216 373 A C 1.637 179.052 177.584 -0.281 0.000 1.163 373 A CA 1.002 52.926 52.037 -0.189 0.000 0.676 373 A CB -0.105 18.800 19.000 -0.157 0.000 0.818 373 A HN 0.482 nan 8.150 nan 0.000 0.453 374 N N -1.190 117.256 118.700 -0.424 0.000 2.143 374 N HA 0.244 4.987 4.740 0.004 0.000 0.222 374 N C 0.819 176.147 175.510 -0.303 0.000 1.264 374 N CA 0.655 53.446 53.050 -0.431 0.000 0.897 374 N CB 1.087 39.104 38.487 -0.783 0.000 1.092 374 N HN 0.511 nan 8.380 nan 0.000 0.516 375 G N 1.344 109.936 108.800 -0.347 0.000 2.894 375 G HA2 -0.302 3.660 3.960 0.004 0.000 0.247 375 G HA3 -0.302 3.660 3.960 0.004 0.000 0.247 375 G C -0.829 173.846 174.900 -0.375 0.000 1.442 375 G CA -0.506 44.343 45.100 -0.418 0.000 0.897 375 G HN 0.248 nan 8.290 nan 0.000 0.550 376 Y N -0.847 119.552 120.300 0.166 0.000 2.301 376 Y HA 0.484 5.036 4.550 0.003 0.000 0.328 376 Y C 1.735 177.825 175.900 0.316 0.000 1.242 376 Y CA -0.567 57.716 58.100 0.306 0.000 1.323 376 Y CB 0.719 39.336 38.460 0.262 0.000 1.266 376 Y HN 0.377 nan 8.280 nan 0.000 0.527 377 L N 2.365 123.943 121.223 0.592 0.000 2.611 377 L HA 0.210 4.553 4.340 0.004 0.000 0.229 377 L C -0.356 176.779 176.870 0.443 0.000 1.137 377 L CA 0.272 55.376 54.840 0.441 0.000 0.901 377 L CB -0.530 41.817 42.059 0.480 0.000 1.098 377 L HN 0.497 nan 8.230 nan 0.000 0.456 378 L N -1.791 119.646 121.223 0.357 0.000 2.235 378 L HA 0.585 4.927 4.340 0.004 0.000 0.260 378 L C -2.228 174.713 176.870 0.120 0.000 1.025 378 L CA -2.058 52.932 54.840 0.250 0.000 0.836 378 L CB 0.564 42.704 42.059 0.135 0.000 1.395 378 L HN -0.251 nan 8.230 nan 0.000 0.443 379 P HA 0.101 nan 4.420 nan 0.000 0.272 379 P C -1.188 176.069 177.300 -0.072 0.000 1.230 379 P CA -0.485 62.634 63.100 0.031 0.000 0.788 379 P CB 0.297 32.026 31.700 0.048 0.000 0.949 380 K N 2.305 122.677 120.400 -0.048 0.000 2.569 380 K HA -0.127 4.195 4.320 0.004 0.000 0.280 380 K C 0.584 177.078 176.600 -0.177 0.000 0.984 380 K CA 0.670 56.904 56.287 -0.089 0.000 1.064 380 K CB -0.435 32.052 32.500 -0.021 0.000 0.866 380 K HN 0.459 nan 8.250 nan 0.000 0.492 381 N N 0.258 118.790 118.700 -0.279 0.000 2.708 381 N HA -0.176 4.566 4.740 0.004 0.000 0.251 381 N C -1.147 174.135 175.510 -0.380 0.000 1.123 381 N CA 1.139 54.050 53.050 -0.232 0.000 0.739 381 N CB -0.775 37.705 38.487 -0.013 0.000 1.113 381 N HN 0.404 nan 8.380 nan 0.000 0.561 382 S N -0.084 115.165 115.700 -0.752 0.000 2.473 382 S HA 0.803 5.275 4.470 0.004 0.000 0.307 382 S C -0.534 173.577 174.600 -0.816 0.000 1.094 382 S CA -0.496 57.412 58.200 -0.487 0.000 1.070 382 S CB 1.345 64.414 63.200 -0.218 0.000 1.019 382 S HN 0.217 nan 8.310 nan 0.000 0.480 383 F N 1.042 121.015 119.950 0.037 0.000 2.613 383 F HA 0.525 5.055 4.527 0.004 0.000 0.310 383 F C -0.172 175.695 175.800 0.111 0.000 1.085 383 F CA -1.074 57.028 58.000 0.169 0.000 0.945 383 F CB 0.890 39.987 39.000 0.162 0.000 1.298 383 F HN 0.270 nan 8.300 nan 0.000 0.455 384 L N 1.324 122.782 121.223 0.393 0.000 2.475 384 L HA 0.378 4.720 4.340 0.004 0.000 0.253 384 L C 0.081 177.146 176.870 0.326 0.000 1.198 384 L CA -0.858 54.018 54.840 0.060 0.000 0.814 384 L CB 0.637 42.510 42.059 -0.310 0.000 1.134 384 L HN 0.542 nan 8.230 nan 0.000 0.478 385 K N 0.812 121.399 120.400 0.311 0.000 2.298 385 K HA 0.014 4.336 4.320 0.004 0.000 0.280 385 K C 0.828 177.557 176.600 0.214 0.000 1.032 385 K CA -0.098 56.330 56.287 0.234 0.000 0.958 385 K CB 1.132 33.709 32.500 0.128 0.000 0.978 385 K HN 0.523 nan 8.250 nan 0.000 0.472 386 E N 3.558 123.893 120.200 0.225 0.000 2.196 386 E HA -0.331 4.021 4.350 0.004 0.000 0.222 386 E C 1.599 178.233 176.600 0.056 0.000 1.072 386 E CA 1.649 58.183 56.400 0.224 0.000 0.902 386 E CB 0.016 29.751 29.700 0.057 0.000 0.780 386 E HN 0.657 nan 8.360 nan 0.000 0.467 387 I N 0.290 120.751 120.570 -0.182 0.000 2.290 387 I HA -0.296 3.876 4.170 0.004 0.000 0.253 387 I C 1.719 177.571 176.117 -0.443 0.000 1.112 387 I CA 1.686 62.755 61.300 -0.386 0.000 1.377 387 I CB -0.575 37.063 38.000 -0.603 0.000 1.060 387 I HN 0.245 nan 8.210 nan 0.000 0.428 388 F N -1.163 118.729 119.950 -0.095 0.000 2.335 388 F HA -0.140 4.390 4.527 0.005 0.000 0.296 388 F C 2.250 177.906 175.800 -0.241 0.000 1.091 388 F CA 0.531 58.408 58.000 -0.204 0.000 1.399 388 F CB -0.718 38.130 39.000 -0.253 0.000 1.067 388 F HN -0.009 nan 8.300 nan 0.000 0.520 389 Y N 0.284 120.641 120.300 0.095 0.000 2.224 389 Y HA -0.181 4.371 4.550 0.004 0.000 0.289 389 Y C 2.254 177.941 175.900 -0.354 0.000 1.146 389 Y CA 1.001 59.051 58.100 -0.083 0.000 1.182 389 Y CB -0.587 37.857 38.460 -0.027 0.000 0.983 389 Y HN 0.011 nan 8.280 nan 0.000 0.524 390 L N -0.147 120.988 121.223 -0.146 0.000 2.141 390 L HA -0.230 4.112 4.340 0.004 0.000 0.209 390 L C 2.248 178.819 176.870 -0.498 0.000 1.094 390 L CA 1.397 56.000 54.840 -0.395 0.000 0.763 390 L CB -0.440 41.330 42.059 -0.481 0.000 0.908 390 L HN 0.217 nan 8.230 nan 0.000 0.437 391 K N -0.607 119.656 120.400 -0.229 0.000 2.026 391 K HA -0.189 4.133 4.320 0.004 0.000 0.208 391 K C 2.091 178.785 176.600 0.156 0.000 1.048 391 K CA 1.581 57.907 56.287 0.065 0.000 0.929 391 K CB -0.296 32.295 32.500 0.152 0.000 0.713 391 K HN 0.223 nan 8.250 nan 0.000 0.439 392 Y N -0.555 119.761 120.300 0.027 0.000 2.165 392 Y HA -0.319 4.233 4.550 0.003 0.000 0.286 392 Y C 2.402 178.330 175.900 0.046 0.000 1.155 392 Y CA 1.378 59.490 58.100 0.020 0.000 1.164 392 Y CB -0.261 38.139 38.460 -0.101 0.000 0.978 392 Y HN 0.119 nan 8.280 nan 0.000 0.513 393 Y N -0.553 119.713 120.300 -0.057 0.000 2.145 393 Y HA -0.306 4.246 4.550 0.004 0.000 0.286 393 Y C 2.055 178.075 175.900 0.200 0.000 1.145 393 Y CA 1.422 59.552 58.100 0.050 0.000 1.148 393 Y CB -0.626 37.778 38.460 -0.093 0.000 0.981 393 Y HN 0.012 nan 8.280 nan 0.000 0.507 394 F N -0.684 119.404 119.950 0.229 0.000 2.134 394 F HA -0.219 4.310 4.527 0.004 0.000 0.299 394 F C 2.259 178.109 175.800 0.083 0.000 1.097 394 F CA 0.969 59.085 58.000 0.194 0.000 1.264 394 F CB -1.517 37.709 39.000 0.376 0.000 1.001 394 F HN 0.184 nan 8.300 nan 0.000 0.479 395 L N 0.466 121.833 121.223 0.241 0.000 2.083 395 L HA -0.194 4.148 4.340 0.004 0.000 0.209 395 L C 1.910 178.676 176.870 -0.173 0.000 1.083 395 L CA 1.914 56.669 54.840 -0.142 0.000 0.752 395 L CB -1.003 40.948 42.059 -0.180 0.000 0.899 395 L HN -0.040 nan 8.230 nan 0.000 0.433 396 D N -1.074 119.285 120.400 -0.069 0.000 2.149 396 D HA -0.198 4.444 4.640 0.004 0.000 0.201 396 D C 2.196 178.373 176.300 -0.206 0.000 0.972 396 D CA 1.437 55.363 54.000 -0.123 0.000 0.835 396 D CB -0.107 40.649 40.800 -0.074 0.000 0.966 396 D HN 0.416 nan 8.370 nan 0.000 0.476 397 M N 0.475 119.937 119.600 -0.229 0.000 2.067 397 M HA -0.171 4.311 4.480 0.004 0.000 0.260 397 M C 1.983 178.167 176.300 -0.194 0.000 1.069 397 M CA 1.300 56.466 55.300 -0.223 0.000 1.117 397 M CB 0.028 32.501 32.600 -0.212 0.000 1.334 397 M HN -0.158 nan 8.290 nan 0.000 0.407 398 V N 0.301 120.087 119.914 -0.213 0.000 2.295 398 V HA -0.277 3.845 4.120 0.004 0.000 0.246 398 V C 2.311 178.117 176.094 -0.480 0.000 1.049 398 V CA 2.390 64.513 62.300 -0.294 0.000 1.024 398 V CB -1.202 30.436 31.823 -0.307 0.000 0.648 398 V HN 0.577 nan 8.190 nan 0.000 0.447 399 T N -0.232 113.914 114.554 -0.680 0.000 2.665 399 T HA -0.265 4.087 4.350 0.004 0.000 0.268 399 T C 1.784 176.344 174.700 -0.233 0.000 1.035 399 T CA 2.045 63.801 62.100 -0.573 0.000 1.151 399 T CB -0.299 68.341 68.868 -0.380 0.000 0.862 399 T HN 0.629 nan 8.240 nan 0.000 0.438 400 E N 0.727 120.815 120.200 -0.188 0.000 2.051 400 E HA -0.152 4.201 4.350 0.004 0.000 0.192 400 E C 2.176 178.726 176.600 -0.082 0.000 0.991 400 E CA 1.250 57.583 56.400 -0.112 0.000 0.799 400 E CB -0.149 29.484 29.700 -0.112 0.000 0.748 400 E HN 0.429 nan 8.360 nan 0.000 0.449 401 D N 0.685 121.028 120.400 -0.095 0.000 2.092 401 D HA -0.183 4.459 4.640 0.004 0.000 0.193 401 D C 1.961 178.251 176.300 -0.016 0.000 0.994 401 D CA 1.500 55.470 54.000 -0.049 0.000 0.828 401 D CB -0.473 40.296 40.800 -0.051 0.000 0.963 401 D HN 0.185 nan 8.370 nan 0.000 0.450 402 A N 1.125 123.936 122.820 -0.015 0.000 1.917 402 A HA -0.259 4.063 4.320 0.004 0.000 0.219 402 A C 2.080 179.687 177.584 0.039 0.000 1.182 402 A CA 1.825 53.893 52.037 0.051 0.000 0.633 402 A CB -0.491 18.605 19.000 0.161 0.000 0.819 402 A HN 0.169 nan 8.150 nan 0.000 0.448 403 K N -1.119 119.289 120.400 0.015 0.000 2.057 403 K HA -0.101 4.221 4.320 0.004 0.000 0.207 403 K C 2.175 178.777 176.600 0.004 0.000 1.049 403 K CA 1.720 58.011 56.287 0.008 0.000 0.931 403 K CB -0.401 32.094 32.500 -0.007 0.000 0.714 403 K HN 0.524 nan 8.250 nan 0.000 0.440 404 T N 2.128 116.682 114.554 0.001 0.000 2.652 404 T HA -0.123 4.229 4.350 0.004 0.000 0.267 404 T C 1.857 176.575 174.700 0.029 0.000 1.039 404 T CA 1.100 63.203 62.100 0.005 0.000 1.153 404 T CB -0.219 68.652 68.868 0.004 0.000 0.863 404 T HN 0.118 nan 8.240 nan 0.000 0.428 405 L N 0.400 121.660 121.223 0.061 0.000 2.083 405 L HA -0.055 4.287 4.340 0.004 0.000 0.209 405 L C 2.483 179.424 176.870 0.119 0.000 1.083 405 L CA 0.757 55.675 54.840 0.131 0.000 0.752 405 L CB -0.568 41.571 42.059 0.134 0.000 0.899 405 L HN 0.232 nan 8.230 nan 0.000 0.433 406 L N 0.275 121.534 121.223 0.059 0.000 2.131 406 L HA -0.202 4.140 4.340 0.004 0.000 0.210 406 L C 2.446 179.317 176.870 0.002 0.000 1.092 406 L CA 1.725 56.583 54.840 0.030 0.000 0.759 406 L CB -0.454 41.607 42.059 0.004 0.000 0.903 406 L HN 0.035 nan 8.230 nan 0.000 0.435 407 K N -0.316 120.078 120.400 -0.009 0.000 2.057 407 K HA -0.120 4.202 4.320 0.004 0.000 0.206 407 K C 2.062 178.616 176.600 -0.077 0.000 1.050 407 K CA 1.283 57.545 56.287 -0.041 0.000 0.935 407 K CB -0.165 32.312 32.500 -0.038 0.000 0.715 407 K HN 0.282 nan 8.250 nan 0.000 0.439 408 E N 0.454 120.605 120.200 -0.081 0.000 2.051 408 E HA -0.168 4.184 4.350 0.004 0.000 0.192 408 E C 2.092 178.524 176.600 -0.280 0.000 0.991 408 E CA 1.276 57.536 56.400 -0.233 0.000 0.799 408 E CB -0.230 29.306 29.700 -0.273 0.000 0.748 408 E HN 0.368 nan 8.360 nan 0.000 0.449 409 I N 0.460 121.013 120.570 -0.029 0.000 2.194 409 I HA -0.358 3.814 4.170 0.004 0.000 0.246 409 I C 2.465 178.551 176.117 -0.051 0.000 1.093 409 I CA 1.091 62.439 61.300 0.080 0.000 1.355 409 I CB -0.294 37.798 38.000 0.153 0.000 1.046 409 I HN 0.155 nan 8.210 nan 0.000 0.413 410 C N -0.239 119.014 119.300 -0.079 0.000 2.485 410 C HA -0.002 4.460 4.460 0.004 0.000 0.278 410 C C 2.502 177.421 174.990 -0.118 0.000 1.356 410 C CA -0.189 58.769 59.018 -0.100 0.000 1.747 410 C CB -0.671 27.010 27.740 -0.098 0.000 2.001 410 C HN 0.443 nan 8.230 nan 0.000 0.501 411 L N 1.020 122.157 121.223 -0.144 0.000 2.456 411 L HA 0.031 4.373 4.340 0.004 0.000 0.224 411 L C 1.955 178.711 176.870 -0.190 0.000 1.148 411 L CA 1.615 56.363 54.840 -0.154 0.000 0.825 411 L CB -0.566 41.394 42.059 -0.165 0.000 0.937 411 L HN 0.259 nan 8.230 nan 0.000 0.450 412 R N -0.611 119.746 120.500 -0.238 0.000 2.552 412 R HA 0.176 4.518 4.340 0.004 0.000 0.314 412 R C 0.089 176.303 176.300 -0.143 0.000 1.041 412 R CA -0.371 55.577 56.100 -0.255 0.000 1.076 412 R CB -0.105 29.909 30.300 -0.476 0.000 1.290 412 R HN 0.303 nan 8.270 nan 0.000 0.563 413 N N 0.000 118.635 118.700 -0.109 0.000 1.763 413 N HA 0.000 4.742 4.740 0.004 0.000 0.220 413 N CA 0.000 53.007 53.050 -0.071 0.000 0.885 413 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 413 N HN 0.000 nan 8.380 nan 0.000 0.667