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 2zwi_1_B DATA FIRST_RESID 37 DATA SEQUENCE KNKTIEVYVD RATLPTIQQM TQIINENSNN KKLISWSRYP INDETLLESI DATA SEQUENCE NGSFFKNRPE LIKSLDSMIL TNEIKKVIIN GNTLWAVDVV NIIKSIEALG DATA SEQUENCE KKTEIELNFY DDGSAEYVRL YDFSRLPESE QEYKISLSKD NIQSSINGTQ DATA SEQUENCE PFDNSIENIY GFSQLYPTTY HMLRADIFET NLPLTSLKRV ISNNIKQMKW DATA SEQUENCE DYFTTFNSQQ KNKFYNFTGF NPEKIKEQYK ASPHENFIFI GTNSGTATAE DATA SEQUENCE QQIDILTEAK KPDSPIITNS IQGLDLFFKG HPSATYNQQI IDAHNMIEIY DATA SEQUENCE NKIPFEALIM TDALPDAVGG MGSSVFFSLP NTVENKFIFY KSDTDIENNA DATA SEQUENCE LIQVMIELNI VNRNDVKLIS DLQ 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.600 176.600 -0.001 0.000 0.988 37 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 37 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 38 N N 0.084 118.783 118.700 -0.001 0.000 2.113 38 N HA 0.111 4.849 4.740 -0.003 0.000 0.223 38 N C -0.537 174.973 175.510 0.000 0.000 1.310 38 N CA -0.746 52.304 53.050 0.001 0.000 0.896 38 N CB 0.600 39.088 38.487 0.002 0.000 1.097 38 N HN 0.028 nan 8.380 nan 0.000 0.507 39 K N 1.064 121.463 120.400 -0.001 0.000 2.144 39 K HA 0.275 4.594 4.320 -0.003 0.000 0.270 39 K C -0.712 175.885 176.600 -0.005 0.000 1.005 39 K CA -0.167 56.119 56.287 -0.001 0.000 0.932 39 K CB 1.674 34.173 32.500 -0.001 0.000 1.021 39 K HN -0.019 nan 8.250 nan 0.000 0.462 40 T N 3.207 117.760 114.554 -0.003 0.000 2.779 40 T HA 0.402 4.750 4.350 -0.003 0.000 0.280 40 T C -0.217 174.477 174.700 -0.009 0.000 0.987 40 T CA -0.681 61.414 62.100 -0.009 0.000 0.966 40 T CB 0.647 69.513 68.868 -0.004 0.000 0.933 40 T HN 0.241 nan 8.240 nan 0.000 0.442 41 I N 2.988 123.543 120.570 -0.025 0.000 2.412 41 I HA 0.405 4.574 4.170 -0.003 0.000 0.296 41 I C 0.401 176.485 176.117 -0.055 0.000 0.987 41 I CA -0.937 60.347 61.300 -0.028 0.000 1.180 41 I CB 1.653 39.628 38.000 -0.042 0.000 1.340 41 I HN 0.662 nan 8.210 nan 0.000 0.455 42 E N 4.349 124.530 120.200 -0.032 0.000 2.158 42 E HA 0.523 4.871 4.350 -0.003 0.000 0.271 42 E C -1.126 175.374 176.600 -0.166 0.000 0.911 42 E CA -0.580 55.750 56.400 -0.117 0.000 0.767 42 E CB 2.621 32.345 29.700 0.041 0.000 1.120 42 E HN 0.247 nan 8.360 nan 0.000 0.405 43 V N 4.006 123.699 119.914 -0.369 0.000 2.459 43 V HA 0.333 4.451 4.120 -0.003 0.000 0.295 43 V C -1.146 174.632 176.094 -0.528 0.000 1.029 43 V CA -0.674 61.441 62.300 -0.309 0.000 0.874 43 V CB 0.612 32.278 31.823 -0.261 0.000 0.985 43 V HN 0.602 nan 8.190 nan 0.000 0.438 44 Y N 3.793 123.999 120.300 -0.157 0.000 2.326 44 Y HA 0.675 5.223 4.550 -0.003 0.000 0.329 44 Y C -0.091 175.708 175.900 -0.167 0.000 0.973 44 Y CA -0.961 57.075 58.100 -0.106 0.000 1.162 44 Y CB 2.208 40.616 38.460 -0.088 0.000 1.147 44 Y HN 0.514 nan 8.280 nan 0.000 0.456 45 V N -0.386 119.589 119.914 0.102 0.000 2.789 45 V HA 0.922 5.040 4.120 -0.003 0.000 0.311 45 V C -1.502 174.748 176.094 0.260 0.000 1.073 45 V CA -0.576 61.783 62.300 0.100 0.000 0.921 45 V CB 2.251 34.060 31.823 -0.023 0.000 1.009 45 V HN 0.683 nan 8.190 nan 0.000 0.426 46 D N 1.720 122.312 120.400 0.320 0.000 2.706 46 D HA 0.452 5.090 4.640 -0.003 0.000 0.225 46 D C 0.351 176.752 176.300 0.168 0.000 1.241 46 D CA -0.566 53.585 54.000 0.252 0.000 0.784 46 D CB 2.381 43.318 40.800 0.229 0.000 1.521 46 D HN 0.539 nan 8.370 nan 0.000 0.461 47 R N 1.279 121.820 120.500 0.069 0.000 2.175 47 R HA 0.453 4.792 4.340 -0.003 0.000 0.202 47 R C 0.890 177.215 176.300 0.041 0.000 1.018 47 R CA 0.417 56.486 56.100 -0.052 0.000 1.029 47 R CB 0.292 30.349 30.300 -0.405 0.000 0.959 47 R HN 0.359 nan 8.270 nan 0.000 0.480 48 A N 0.499 123.392 122.820 0.122 0.000 3.696 48 A HA 0.243 4.562 4.320 -0.003 0.000 0.156 48 A C 1.299 178.944 177.584 0.102 0.000 1.732 48 A CA 0.467 52.582 52.037 0.129 0.000 1.004 48 A CB -0.122 18.994 19.000 0.193 0.000 1.799 48 A HN 0.188 nan 8.150 nan 0.000 0.665 49 T N -3.372 111.237 114.554 0.092 0.000 3.028 49 T HA 0.091 4.439 4.350 -0.003 0.000 0.250 49 T C 1.679 176.395 174.700 0.025 0.000 0.979 49 T CA 0.806 62.957 62.100 0.084 0.000 1.004 49 T CB -0.522 68.406 68.868 0.100 0.000 1.120 49 T HN 0.403 nan 8.240 nan 0.000 0.482 50 L N 3.035 124.301 121.223 0.072 0.000 1.989 50 L HA 0.166 4.505 4.340 -0.003 0.000 0.211 50 L C -1.023 175.858 176.870 0.018 0.000 1.071 50 L CA 2.100 57.005 54.840 0.108 0.000 0.749 50 L CB -1.284 40.888 42.059 0.188 0.000 0.890 50 L HN 0.097 nan 8.230 nan 0.000 0.431 51 P HA -0.109 nan 4.420 nan 0.000 0.218 51 P C 1.564 178.633 177.300 -0.385 0.000 1.148 51 P CA 1.791 64.816 63.100 -0.125 0.000 0.822 51 P CB -0.200 31.535 31.700 0.059 0.000 0.784 52 T N -0.162 114.160 114.554 -0.387 0.000 2.674 52 T HA -0.107 4.241 4.350 -0.003 0.000 0.265 52 T C 1.728 175.894 174.700 -0.889 0.000 1.039 52 T CA 1.045 62.644 62.100 -0.834 0.000 1.150 52 T CB -0.719 67.655 68.868 -0.823 0.000 0.864 52 T HN -0.017 nan 8.240 nan 0.000 0.427 53 I N 1.445 121.673 120.570 -0.570 0.000 2.179 53 I HA -0.145 4.023 4.170 -0.003 0.000 0.242 53 I C 2.677 178.597 176.117 -0.327 0.000 1.088 53 I CA 1.428 62.482 61.300 -0.411 0.000 1.357 53 I CB -1.117 36.829 38.000 -0.091 0.000 1.051 53 I HN 0.301 nan 8.210 nan 0.000 0.409 54 Q N 0.562 120.145 119.800 -0.360 0.000 2.084 54 Q HA -0.204 4.134 4.340 -0.003 0.000 0.202 54 Q C 2.207 177.866 176.000 -0.568 0.000 0.978 54 Q CA 1.429 56.967 55.803 -0.441 0.000 0.844 54 Q CB -0.241 28.269 28.738 -0.381 0.000 0.898 54 Q HN 0.627 nan 8.270 nan 0.000 0.426 55 Q N -0.114 119.256 119.800 -0.718 0.000 2.050 55 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 55 Q C 2.202 177.951 176.000 -0.418 0.000 0.980 55 Q CA 1.307 56.817 55.803 -0.488 0.000 0.840 55 Q CB -0.146 28.465 28.738 -0.212 0.000 0.898 55 Q HN 0.347 nan 8.270 nan 0.000 0.424 56 M N -0.092 119.117 119.600 -0.651 0.000 2.080 56 M HA -0.195 4.283 4.480 -0.003 0.000 0.260 56 M C 2.204 178.330 176.300 -0.290 0.000 1.068 56 M CA 1.648 56.503 55.300 -0.741 0.000 1.109 56 M CB -0.443 31.502 32.600 -1.092 0.000 1.342 56 M HN 0.185 nan 8.290 nan 0.000 0.405 57 T N -0.035 114.408 114.554 -0.185 0.000 2.746 57 T HA -0.147 4.201 4.350 -0.003 0.000 0.267 57 T C 1.885 176.473 174.700 -0.187 0.000 1.039 57 T CA 1.054 63.099 62.100 -0.091 0.000 1.142 57 T CB -0.228 68.454 68.868 -0.310 0.000 0.866 57 T HN 0.393 nan 8.240 nan 0.000 0.444 58 Q N 0.560 120.228 119.800 -0.221 0.000 2.079 58 Q HA 0.030 4.369 4.340 -0.003 0.000 0.200 58 Q C 2.509 178.508 176.000 -0.001 0.000 0.974 58 Q CA 1.050 56.804 55.803 -0.081 0.000 0.840 58 Q CB -0.559 28.194 28.738 0.024 0.000 0.898 58 Q HN 0.537 nan 8.270 nan 0.000 0.430 59 I N 0.693 121.236 120.570 -0.045 0.000 2.118 59 I HA -0.319 3.850 4.170 -0.003 0.000 0.241 59 I C 2.321 178.443 176.117 0.008 0.000 1.070 59 I CA 1.299 62.584 61.300 -0.026 0.000 1.327 59 I CB -0.349 37.582 38.000 -0.114 0.000 1.034 59 I HN 0.122 nan 8.210 nan 0.000 0.405 60 I N 0.432 121.007 120.570 0.009 0.000 2.315 60 I HA -0.284 3.884 4.170 -0.003 0.000 0.248 60 I C 2.306 178.297 176.117 -0.209 0.000 1.117 60 I CA 1.338 62.582 61.300 -0.092 0.000 1.404 60 I CB -0.524 37.422 38.000 -0.089 0.000 1.071 60 I HN 0.290 nan 8.210 nan 0.000 0.419 61 N N 1.103 119.784 118.700 -0.032 0.000 2.084 61 N HA -0.205 4.533 4.740 -0.003 0.000 0.190 61 N C 1.755 177.306 175.510 0.068 0.000 1.030 61 N CA 1.661 54.782 53.050 0.119 0.000 0.849 61 N CB 0.015 38.687 38.487 0.307 0.000 1.012 61 N HN 0.331 nan 8.380 nan 0.000 0.423 62 E N -0.371 119.866 120.200 0.061 0.000 2.158 62 E HA -0.053 4.295 4.350 -0.003 0.000 0.191 62 E C 0.085 176.702 176.600 0.028 0.000 0.982 62 E CA 0.209 56.647 56.400 0.063 0.000 0.823 62 E CB -0.100 29.652 29.700 0.087 0.000 0.766 62 E HN 0.410 nan 8.360 nan 0.000 0.468 63 N N 1.230 119.930 118.700 0.001 0.000 2.699 63 N HA -0.196 4.542 4.740 -0.003 0.000 0.256 63 N C -0.888 174.628 175.510 0.009 0.000 0.993 63 N CA 0.604 53.646 53.050 -0.013 0.000 0.759 63 N CB -0.765 37.696 38.487 -0.043 0.000 0.906 63 N HN 0.162 nan 8.380 nan 0.000 0.541 64 S N -0.288 115.430 115.700 0.031 0.000 2.617 64 S HA 0.326 4.794 4.470 -0.003 0.000 0.269 64 S C 0.925 175.543 174.600 0.029 0.000 1.292 64 S CA -0.186 58.037 58.200 0.037 0.000 1.010 64 S CB 1.430 64.665 63.200 0.059 0.000 0.944 64 S HN 0.416 nan 8.310 nan 0.000 0.536 65 N N 1.134 119.849 118.700 0.024 0.000 2.336 65 N HA 0.158 4.897 4.740 -0.003 0.000 0.189 65 N C -0.462 175.063 175.510 0.025 0.000 1.113 65 N CA -0.097 52.964 53.050 0.018 0.000 0.858 65 N CB -0.079 38.414 38.487 0.010 0.000 0.970 65 N HN 0.506 nan 8.380 nan 0.000 0.471 66 N N 1.462 120.184 118.700 0.036 0.000 2.441 66 N HA -0.058 4.681 4.740 -0.003 0.000 0.251 66 N C 0.220 175.759 175.510 0.047 0.000 1.242 66 N CA 0.229 53.302 53.050 0.039 0.000 0.898 66 N CB 0.501 39.016 38.487 0.046 0.000 1.100 66 N HN 0.081 nan 8.380 nan 0.000 0.443 67 K N 1.509 121.932 120.400 0.038 0.000 2.448 67 K HA 0.030 4.348 4.320 -0.003 0.000 0.278 67 K C -0.606 176.036 176.600 0.070 0.000 1.009 67 K CA 0.485 56.799 56.287 0.044 0.000 0.995 67 K CB 0.350 32.870 32.500 0.033 0.000 0.917 67 K HN 0.346 nan 8.250 nan 0.000 0.481 68 K N 4.513 124.967 120.400 0.089 0.000 2.324 68 K HA 0.428 4.747 4.320 -0.003 0.000 0.253 68 K C -0.970 175.706 176.600 0.125 0.000 0.932 68 K CA -0.686 55.687 56.287 0.144 0.000 0.799 68 K CB 1.454 34.057 32.500 0.171 0.000 1.154 68 K HN 0.407 nan 8.250 nan 0.000 0.425 69 L N 4.852 126.155 121.223 0.133 0.000 2.319 69 L HA 0.567 4.905 4.340 -0.003 0.000 0.281 69 L C -0.683 176.221 176.870 0.057 0.000 1.005 69 L CA -0.756 54.190 54.840 0.177 0.000 0.828 69 L CB 0.947 43.055 42.059 0.081 0.000 1.227 69 L HN 0.483 nan 8.230 nan 0.000 0.415 70 I N 2.004 122.551 120.570 -0.038 0.000 2.509 70 I HA 0.422 4.591 4.170 -0.003 0.000 0.293 70 I C -0.160 175.526 176.117 -0.718 0.000 1.020 70 I CA -0.363 60.671 61.300 -0.443 0.000 1.088 70 I CB 2.252 39.851 38.000 -0.668 0.000 1.267 70 I HN 0.473 nan 8.210 nan 0.000 0.430 71 S N 6.014 121.262 115.700 -0.754 0.000 2.571 71 S HA 0.437 4.905 4.470 -0.003 0.000 0.238 71 S C -1.901 172.551 174.600 -0.248 0.000 1.153 71 S CA -0.473 57.307 58.200 -0.701 0.000 1.141 71 S CB 0.450 63.430 63.200 -0.368 0.000 1.133 71 S HN 0.468 nan 8.310 nan 0.000 0.464 72 W N 3.097 124.442 121.300 0.076 0.000 2.411 72 W HA 0.382 5.040 4.660 -0.003 0.000 0.317 72 W C 1.167 177.848 176.519 0.270 0.000 1.030 72 W CA -1.165 56.318 57.345 0.230 0.000 1.239 72 W CB 1.016 30.678 29.460 0.337 0.000 1.304 72 W HN 0.545 nan 8.180 nan 0.000 0.437 73 S N 2.203 118.099 115.700 0.327 0.000 2.370 73 S HA -0.178 4.291 4.470 -0.003 0.000 0.226 73 S C 1.698 176.394 174.600 0.160 0.000 1.033 73 S CA 1.309 59.621 58.200 0.188 0.000 1.011 73 S CB 0.078 63.318 63.200 0.066 0.000 0.852 73 S HN 0.405 nan 8.310 nan 0.000 0.457 74 R N -0.875 119.712 120.500 0.145 0.000 2.312 74 R HA 0.156 4.494 4.340 -0.003 0.000 0.205 74 R C -0.460 175.687 176.300 -0.254 0.000 0.904 74 R CA 0.329 56.397 56.100 -0.054 0.000 1.052 74 R CB 0.273 30.512 30.300 -0.101 0.000 1.014 74 R HN 0.367 nan 8.270 nan 0.000 0.503 75 Y N 1.485 121.887 120.300 0.169 0.000 2.584 75 Y HA 0.262 4.811 4.550 -0.003 0.000 0.358 75 Y C -2.272 173.719 175.900 0.152 0.000 1.028 75 Y CA -2.937 55.253 58.100 0.150 0.000 1.148 75 Y CB 1.100 39.616 38.460 0.093 0.000 1.126 75 Y HN -0.074 nan 8.280 nan 0.000 0.658 76 P HA 0.074 nan 4.420 nan 0.000 0.271 76 P C -0.276 176.692 177.300 -0.552 0.000 1.233 76 P CA 0.285 63.144 63.100 -0.402 0.000 0.764 76 P CB 1.089 32.707 31.700 -0.136 0.000 0.825 77 I N 4.419 124.290 120.570 -1.164 0.000 2.306 77 I HA 0.162 4.330 4.170 -0.003 0.000 0.288 77 I C 1.179 177.039 176.117 -0.428 0.000 1.036 77 I CA -0.126 60.863 61.300 -0.519 0.000 1.221 77 I CB 0.137 37.994 38.000 -0.237 0.000 1.385 77 I HN 0.284 nan 8.210 nan 0.000 0.472 78 N N 2.957 121.518 118.700 -0.232 0.000 2.254 78 N HA -0.031 4.707 4.740 -0.003 0.000 0.190 78 N C 0.285 175.732 175.510 -0.105 0.000 1.107 78 N CA 0.160 53.121 53.050 -0.149 0.000 0.869 78 N CB 0.667 39.091 38.487 -0.105 0.000 0.983 78 N HN 0.522 nan 8.380 nan 0.000 0.487 79 D N 2.035 122.372 120.400 -0.106 0.000 2.374 79 D HA 0.028 4.667 4.640 -0.003 0.000 0.240 79 D C 0.967 177.209 176.300 -0.096 0.000 1.229 79 D CA 0.059 54.003 54.000 -0.092 0.000 0.895 79 D CB 0.775 41.517 40.800 -0.097 0.000 1.046 79 D HN -0.017 nan 8.370 nan 0.000 0.498 80 E N 1.986 122.139 120.200 -0.079 0.000 2.150 80 E HA -0.102 4.247 4.350 -0.003 0.000 0.193 80 E C 1.516 178.070 176.600 -0.077 0.000 0.985 80 E CA 0.938 57.294 56.400 -0.073 0.000 0.814 80 E CB 0.009 29.673 29.700 -0.060 0.000 0.752 80 E HN 0.531 nan 8.360 nan 0.000 0.466 81 T N 2.057 116.563 114.554 -0.081 0.000 2.737 81 T HA -0.138 4.210 4.350 -0.003 0.000 0.265 81 T C 1.937 176.567 174.700 -0.116 0.000 1.038 81 T CA 0.772 62.821 62.100 -0.086 0.000 1.144 81 T CB -0.302 68.519 68.868 -0.078 0.000 0.866 81 T HN 0.026 nan 8.240 nan 0.000 0.434 82 L N 0.998 122.130 121.223 -0.153 0.000 2.012 82 L HA 0.012 4.350 4.340 -0.003 0.000 0.210 82 L C 2.196 178.938 176.870 -0.214 0.000 1.073 82 L CA 1.574 56.269 54.840 -0.241 0.000 0.748 82 L CB -0.816 41.050 42.059 -0.322 0.000 0.891 82 L HN 0.253 nan 8.230 nan 0.000 0.431 83 L N -0.427 120.712 121.223 -0.141 0.000 2.046 83 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 83 L C 2.626 179.454 176.870 -0.068 0.000 1.077 83 L CA 1.718 56.508 54.840 -0.084 0.000 0.747 83 L CB -0.775 41.248 42.059 -0.059 0.000 0.896 83 L HN 0.481 nan 8.230 nan 0.000 0.432 84 E N 0.003 120.160 120.200 -0.071 0.000 2.150 84 E HA -0.218 4.131 4.350 -0.003 0.000 0.193 84 E C 2.080 178.645 176.600 -0.057 0.000 0.985 84 E CA 1.456 57.823 56.400 -0.055 0.000 0.814 84 E CB -0.348 29.322 29.700 -0.051 0.000 0.752 84 E HN 0.483 nan 8.360 nan 0.000 0.466 85 S N 1.668 117.320 115.700 -0.081 0.000 2.474 85 S HA -0.100 4.369 4.470 -0.003 0.000 0.235 85 S C 1.976 176.536 174.600 -0.068 0.000 0.997 85 S CA 0.910 59.060 58.200 -0.084 0.000 0.949 85 S CB -0.744 62.385 63.200 -0.119 0.000 0.766 85 S HN 0.595 nan 8.310 nan 0.000 0.517 86 I N -3.003 117.535 120.570 -0.054 0.000 4.081 86 I HA 0.449 4.618 4.170 -0.003 0.000 0.333 86 I C 0.283 176.403 176.117 0.006 0.000 1.413 86 I CA -0.333 60.960 61.300 -0.011 0.000 1.110 86 I CB -0.384 37.637 38.000 0.035 0.000 1.082 86 I HN 0.118 nan 8.210 nan 0.000 0.402 87 N N 2.526 121.221 118.700 -0.008 0.000 2.727 87 N HA -0.135 4.604 4.740 -0.003 0.000 0.249 87 N C -0.116 175.403 175.510 0.015 0.000 1.048 87 N CA 0.968 54.019 53.050 0.002 0.000 0.714 87 N CB -1.092 37.401 38.487 0.010 0.000 0.959 87 N HN 0.831 nan 8.380 nan 0.000 0.544 88 G N -1.152 107.652 108.800 0.005 0.000 2.473 88 G HA2 0.700 4.658 3.960 -0.003 0.000 0.321 88 G HA3 0.700 4.658 3.960 -0.003 0.000 0.321 88 G C -1.011 173.876 174.900 -0.022 0.000 1.200 88 G CA -0.272 44.835 45.100 0.012 0.000 0.963 88 G HN 0.214 nan 8.290 nan 0.000 0.483 89 S N -0.351 115.326 115.700 -0.037 0.000 2.500 89 S HA 0.584 5.052 4.470 -0.003 0.000 0.301 89 S C -1.347 173.059 174.600 -0.324 0.000 1.092 89 S CA -0.406 57.676 58.200 -0.197 0.000 1.030 89 S CB 1.482 64.540 63.200 -0.236 0.000 1.031 89 S HN 0.489 nan 8.310 nan 0.000 0.483 90 F N 2.827 122.447 119.950 -0.550 0.000 2.422 90 F HA 0.726 5.252 4.527 -0.002 0.000 0.333 90 F C -1.419 173.943 175.800 -0.730 0.000 1.095 90 F CA -0.868 56.851 58.000 -0.467 0.000 1.038 90 F CB 0.654 39.510 39.000 -0.241 0.000 1.156 90 F HN 0.470 nan 8.300 nan 0.000 0.483 91 F N 4.745 124.281 119.950 -0.689 0.000 2.529 91 F HA 0.402 4.928 4.527 -0.002 0.000 0.320 91 F C 0.777 176.303 175.800 -0.457 0.000 1.118 91 F CA -0.901 56.869 58.000 -0.383 0.000 0.915 91 F CB 1.998 40.805 39.000 -0.321 0.000 1.161 91 F HN 0.416 nan 8.300 nan 0.000 0.445 92 K N 1.477 121.916 120.400 0.066 0.000 2.288 92 K HA -0.008 4.310 4.320 -0.003 0.000 0.201 92 K C -0.000 176.625 176.600 0.043 0.000 1.048 92 K CA 0.797 57.161 56.287 0.129 0.000 0.956 92 K CB -0.138 32.452 32.500 0.149 0.000 0.746 92 K HN 0.759 nan 8.250 nan 0.000 0.461 93 N N -1.167 117.536 118.700 0.005 0.000 2.610 93 N HA 0.123 4.862 4.740 -0.003 0.000 0.264 93 N C 0.095 175.557 175.510 -0.080 0.000 1.348 93 N CA -0.732 52.299 53.050 -0.033 0.000 0.819 93 N CB 1.583 40.061 38.487 -0.015 0.000 1.521 93 N HN -0.271 nan 8.380 nan 0.000 0.497 94 R N 0.147 120.590 120.500 -0.096 0.000 2.083 94 R HA -0.036 4.302 4.340 -0.003 0.000 0.237 94 R C -0.859 175.355 176.300 -0.144 0.000 1.137 94 R CA 1.882 57.904 56.100 -0.130 0.000 0.951 94 R CB -1.295 28.942 30.300 -0.105 0.000 0.851 94 R HN 0.438 nan 8.270 nan 0.000 0.434 95 P HA -0.181 nan 4.420 nan 0.000 0.216 95 P C 0.723 177.947 177.300 -0.126 0.000 1.153 95 P CA 1.342 64.385 63.100 -0.096 0.000 0.858 95 P CB -0.084 31.582 31.700 -0.056 0.000 0.789 96 E N -0.567 119.569 120.200 -0.107 0.000 2.077 96 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 96 E C 2.094 178.460 176.600 -0.390 0.000 0.989 96 E CA 0.861 57.200 56.400 -0.101 0.000 0.800 96 E CB -1.032 28.713 29.700 0.075 0.000 0.746 96 E HN 0.274 nan 8.360 nan 0.000 0.452 97 L N 0.688 121.555 121.223 -0.594 0.000 2.046 97 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 97 L C 2.407 178.857 176.870 -0.700 0.000 1.077 97 L CA 1.073 55.228 54.840 -1.142 0.000 0.747 97 L CB -0.177 41.456 42.059 -0.710 0.000 0.896 97 L HN 0.047 nan 8.230 nan 0.000 0.432 98 I N -0.202 120.128 120.570 -0.400 0.000 2.226 98 I HA -0.289 3.880 4.170 -0.003 0.000 0.245 98 I C 2.387 178.370 176.117 -0.224 0.000 1.100 98 I CA 0.925 62.066 61.300 -0.265 0.000 1.374 98 I CB -0.308 37.584 38.000 -0.180 0.000 1.057 98 I HN 0.223 nan 8.210 nan 0.000 0.413 99 K N 0.122 120.396 120.400 -0.211 0.000 2.057 99 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 99 K C 2.292 178.805 176.600 -0.144 0.000 1.049 99 K CA 1.450 57.653 56.287 -0.141 0.000 0.931 99 K CB -0.827 31.616 32.500 -0.096 0.000 0.714 99 K HN 0.218 nan 8.250 nan 0.000 0.440 100 S N 0.945 116.510 115.700 -0.224 0.000 2.368 100 S HA -0.101 4.367 4.470 -0.003 0.000 0.224 100 S C 1.930 176.442 174.600 -0.146 0.000 1.029 100 S CA 0.816 58.922 58.200 -0.157 0.000 0.988 100 S CB -0.248 62.854 63.200 -0.164 0.000 0.838 100 S HN 0.210 nan 8.310 nan 0.000 0.462 101 L N 2.250 123.338 121.223 -0.225 0.000 2.012 101 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 101 L C 1.767 178.572 176.870 -0.108 0.000 1.073 101 L CA 2.345 57.089 54.840 -0.160 0.000 0.748 101 L CB -1.073 40.869 42.059 -0.196 0.000 0.891 101 L HN 0.214 nan 8.230 nan 0.000 0.431 102 D N -0.864 119.471 120.400 -0.109 0.000 2.123 102 D HA -0.152 4.486 4.640 -0.003 0.000 0.196 102 D C 2.298 178.565 176.300 -0.054 0.000 0.992 102 D CA 1.605 55.559 54.000 -0.076 0.000 0.833 102 D CB -0.189 40.567 40.800 -0.073 0.000 0.954 102 D HN 0.361 nan 8.370 nan 0.000 0.455 103 S N -0.050 115.620 115.700 -0.051 0.000 2.399 103 S HA -0.085 4.383 4.470 -0.003 0.000 0.231 103 S C 2.029 176.614 174.600 -0.024 0.000 1.022 103 S CA 0.701 58.883 58.200 -0.031 0.000 0.983 103 S CB -0.077 63.110 63.200 -0.022 0.000 0.803 103 S HN 0.280 nan 8.310 nan 0.000 0.480 104 M N 0.621 120.204 119.600 -0.030 0.000 2.099 104 M HA -0.027 4.451 4.480 -0.003 0.000 0.262 104 M C 1.930 178.216 176.300 -0.024 0.000 1.067 104 M CA 1.483 56.770 55.300 -0.022 0.000 1.124 104 M CB -0.578 32.008 32.600 -0.024 0.000 1.353 104 M HN 0.259 nan 8.290 nan 0.000 0.410 105 I N 0.193 120.743 120.570 -0.033 0.000 2.361 105 I HA -0.266 3.903 4.170 -0.003 0.000 0.251 105 I C 1.989 178.093 176.117 -0.022 0.000 1.133 105 I CA 1.029 62.312 61.300 -0.029 0.000 1.413 105 I CB -0.328 37.650 38.000 -0.037 0.000 1.073 105 I HN 0.272 nan 8.210 nan 0.000 0.424 106 L N 0.538 121.748 121.223 -0.022 0.000 2.549 106 L HA -0.115 4.223 4.340 -0.003 0.000 0.229 106 L C 2.420 179.283 176.870 -0.012 0.000 1.158 106 L CA 1.190 56.020 54.840 -0.016 0.000 0.842 106 L CB -0.761 41.288 42.059 -0.017 0.000 0.952 106 L HN 0.429 nan 8.230 nan 0.000 0.452 107 T N -4.539 110.009 114.554 -0.011 0.000 3.148 107 T HA -0.008 4.340 4.350 -0.003 0.000 0.253 107 T C 0.898 175.594 174.700 -0.007 0.000 1.134 107 T CA 0.541 62.636 62.100 -0.008 0.000 1.051 107 T CB -0.399 68.466 68.868 -0.006 0.000 0.959 107 T HN 0.448 nan 8.240 nan 0.000 0.525 108 N N 0.912 119.607 118.700 -0.008 0.000 2.778 108 N HA -0.171 4.567 4.740 -0.003 0.000 0.249 108 N C 0.425 175.932 175.510 -0.006 0.000 1.069 108 N CA 1.170 54.216 53.050 -0.006 0.000 0.831 108 N CB -1.087 37.397 38.487 -0.005 0.000 1.142 108 N HN 0.661 nan 8.380 nan 0.000 0.573 109 E N -0.313 119.883 120.200 -0.006 0.000 2.474 109 E HA 0.088 4.437 4.350 -0.003 0.000 0.195 109 E C -0.113 176.483 176.600 -0.006 0.000 1.039 109 E CA 0.162 56.559 56.400 -0.005 0.000 0.881 109 E CB 0.606 30.303 29.700 -0.004 0.000 0.970 109 E HN 0.318 nan 8.360 nan 0.000 0.486 110 I N 2.112 122.676 120.570 -0.010 0.000 2.297 110 I HA 0.079 4.247 4.170 -0.003 0.000 0.291 110 I C 1.180 177.291 176.117 -0.011 0.000 1.033 110 I CA 0.036 61.329 61.300 -0.013 0.000 1.253 110 I CB 1.178 39.166 38.000 -0.021 0.000 1.396 110 I HN -0.027 nan 8.210 nan 0.000 0.476 111 K N 6.092 126.487 120.400 -0.008 0.000 2.076 111 K HA 0.033 4.351 4.320 -0.003 0.000 0.204 111 K C 0.647 177.243 176.600 -0.007 0.000 1.051 111 K CA 1.112 57.396 56.287 -0.005 0.000 0.949 111 K CB 0.589 33.088 32.500 -0.001 0.000 0.726 111 K HN 0.519 nan 8.250 nan 0.000 0.443 112 K N 0.219 120.611 120.400 -0.014 0.000 2.502 112 K HA 0.310 4.628 4.320 -0.003 0.000 0.257 112 K C -1.884 174.692 176.600 -0.041 0.000 0.938 112 K CA -0.864 55.411 56.287 -0.021 0.000 0.819 112 K CB 2.492 34.983 32.500 -0.015 0.000 1.333 112 K HN -0.109 nan 8.250 nan 0.000 0.434 113 V N 4.821 124.699 119.914 -0.061 0.000 2.531 113 V HA 0.447 4.565 4.120 -0.003 0.000 0.301 113 V C -0.425 175.593 176.094 -0.128 0.000 1.034 113 V CA -0.801 61.441 62.300 -0.097 0.000 0.865 113 V CB 1.537 33.291 31.823 -0.115 0.000 0.995 113 V HN 0.633 nan 8.190 nan 0.000 0.424 114 I N 5.946 126.427 120.570 -0.149 0.000 2.321 114 I HA 0.468 4.637 4.170 -0.003 0.000 0.291 114 I C -0.411 175.531 176.117 -0.291 0.000 0.998 114 I CA -0.196 60.989 61.300 -0.192 0.000 1.227 114 I CB 1.224 39.132 38.000 -0.154 0.000 1.368 114 I HN 0.422 nan 8.210 nan 0.000 0.466 115 I N 6.162 126.535 120.570 -0.329 0.000 2.339 115 I HA 0.310 4.479 4.170 -0.003 0.000 0.290 115 I C -0.605 175.247 176.117 -0.442 0.000 0.994 115 I CA -0.487 60.577 61.300 -0.393 0.000 1.191 115 I CB 1.074 38.841 38.000 -0.387 0.000 1.343 115 I HN 0.548 nan 8.210 nan 0.000 0.458 116 N N 4.213 122.656 118.700 -0.427 0.000 2.417 116 N HA 0.704 5.442 4.740 -0.003 0.000 0.274 116 N C -0.163 175.266 175.510 -0.134 0.000 0.987 116 N CA -0.380 52.512 53.050 -0.262 0.000 0.912 116 N CB 2.098 40.427 38.487 -0.263 0.000 1.177 116 N HN 0.805 nan 8.380 nan 0.000 0.490 117 G N 0.477 109.215 108.800 -0.103 0.000 2.975 117 G HA2 0.288 4.246 3.960 -0.003 0.000 0.291 117 G HA3 0.288 4.246 3.960 -0.003 0.000 0.291 117 G C -1.470 173.565 174.900 0.226 0.000 1.334 117 G CA -0.502 44.601 45.100 0.005 0.000 0.843 117 G HN 0.465 nan 8.290 nan 0.000 0.548 118 N N -0.270 118.602 118.700 0.285 0.000 2.424 118 N HA 0.249 4.987 4.740 -0.003 0.000 0.271 118 N C 1.220 176.949 175.510 0.365 0.000 0.985 118 N CA -0.162 53.100 53.050 0.354 0.000 0.921 118 N CB 1.706 40.429 38.487 0.393 0.000 1.149 118 N HN 0.285 nan 8.380 nan 0.000 0.492 119 T N 3.202 117.932 114.554 0.294 0.000 2.652 119 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 119 T C 1.823 176.453 174.700 -0.117 0.000 1.039 119 T CA 1.112 63.229 62.100 0.029 0.000 1.153 119 T CB -0.162 68.644 68.868 -0.104 0.000 0.863 119 T HN 0.445 nan 8.240 nan 0.000 0.428 120 L N -0.496 120.651 121.223 -0.127 0.000 2.081 120 L HA -0.029 4.310 4.340 -0.003 0.000 0.212 120 L C 0.967 177.600 176.870 -0.395 0.000 1.080 120 L CA 1.457 56.092 54.840 -0.342 0.000 0.754 120 L CB -0.560 41.207 42.059 -0.487 0.000 0.893 120 L HN 0.440 nan 8.230 nan 0.000 0.433 121 W N -1.361 119.994 121.300 0.091 0.000 2.824 121 W HA 0.466 5.124 4.660 -0.002 0.000 0.435 121 W C 1.664 178.228 176.519 0.074 0.000 0.765 121 W CA -0.078 57.326 57.345 0.098 0.000 2.346 121 W CB -0.294 29.218 29.460 0.086 0.000 1.275 121 W HN 0.123 nan 8.180 nan 0.000 0.831 122 A N -0.135 122.803 122.820 0.197 0.000 2.076 122 A HA -0.181 4.138 4.320 -0.003 0.000 0.220 122 A C 2.031 179.511 177.584 -0.174 0.000 1.160 122 A CA 1.654 53.714 52.037 0.039 0.000 0.653 122 A CB -0.553 18.343 19.000 -0.172 0.000 0.801 122 A HN 0.299 nan 8.150 nan 0.000 0.455 123 V N 0.538 120.388 119.914 -0.106 0.000 2.380 123 V HA -0.300 3.819 4.120 -0.003 0.000 0.251 123 V C 1.935 178.010 176.094 -0.033 0.000 1.063 123 V CA 2.837 65.068 62.300 -0.116 0.000 1.055 123 V CB -0.630 31.331 31.823 0.230 0.000 0.657 123 V HN 0.602 nan 8.190 nan 0.000 0.455 124 D N -0.439 119.990 120.400 0.047 0.000 2.117 124 D HA -0.120 4.519 4.640 -0.003 0.000 0.197 124 D C 2.139 178.401 176.300 -0.063 0.000 0.987 124 D CA 1.664 55.665 54.000 0.001 0.000 0.829 124 D CB -0.274 40.540 40.800 0.024 0.000 0.961 124 D HN 0.458 nan 8.370 nan 0.000 0.460 125 V N 0.734 120.599 119.914 -0.082 0.000 2.453 125 V HA -0.168 3.950 4.120 -0.003 0.000 0.247 125 V C 2.691 178.712 176.094 -0.121 0.000 1.048 125 V CA 0.762 62.967 62.300 -0.159 0.000 1.049 125 V CB -0.370 31.298 31.823 -0.258 0.000 0.672 125 V HN 0.035 nan 8.190 nan 0.000 0.457 126 V N 0.870 120.727 119.914 -0.096 0.000 2.282 126 V HA -0.341 3.777 4.120 -0.003 0.000 0.249 126 V C 2.154 178.224 176.094 -0.039 0.000 1.057 126 V CA 2.705 64.980 62.300 -0.042 0.000 1.032 126 V CB -0.994 30.729 31.823 -0.166 0.000 0.645 126 V HN 0.612 nan 8.190 nan 0.000 0.447 127 N N -0.461 118.207 118.700 -0.053 0.000 2.309 127 N HA -0.026 4.713 4.740 -0.003 0.000 0.182 127 N C 1.652 177.121 175.510 -0.068 0.000 1.018 127 N CA 1.059 54.084 53.050 -0.043 0.000 0.876 127 N CB -0.163 38.303 38.487 -0.035 0.000 0.972 127 N HN 0.469 nan 8.380 nan 0.000 0.434 128 I N 0.342 120.853 120.570 -0.098 0.000 2.233 128 I HA -0.184 3.985 4.170 -0.003 0.000 0.243 128 I C 1.753 177.797 176.117 -0.121 0.000 1.093 128 I CA 0.870 62.093 61.300 -0.128 0.000 1.380 128 I CB -0.210 37.690 38.000 -0.167 0.000 1.067 128 I HN 0.099 nan 8.210 nan 0.000 0.413 129 I N 0.904 121.398 120.570 -0.128 0.000 2.151 129 I HA -0.359 3.810 4.170 -0.003 0.000 0.243 129 I C 2.640 178.730 176.117 -0.046 0.000 1.080 129 I CA 1.582 62.809 61.300 -0.122 0.000 1.339 129 I CB -0.472 37.440 38.000 -0.146 0.000 1.039 129 I HN 0.218 nan 8.210 nan 0.000 0.409 130 K N 1.087 121.474 120.400 -0.022 0.000 2.032 130 K HA -0.238 4.080 4.320 -0.003 0.000 0.209 130 K C 2.352 178.943 176.600 -0.015 0.000 1.048 130 K CA 2.178 58.466 56.287 0.001 0.000 0.927 130 K CB -0.126 32.377 32.500 0.006 0.000 0.712 130 K HN 0.406 nan 8.250 nan 0.000 0.441 131 S N 0.240 115.917 115.700 -0.038 0.000 2.402 131 S HA -0.107 4.361 4.470 -0.003 0.000 0.229 131 S C 2.014 176.586 174.600 -0.047 0.000 1.021 131 S CA 1.005 59.178 58.200 -0.046 0.000 0.974 131 S CB -0.478 62.682 63.200 -0.067 0.000 0.800 131 S HN 0.342 nan 8.310 nan 0.000 0.484 132 I N 1.941 122.478 120.570 -0.055 0.000 2.163 132 I HA -0.138 4.030 4.170 -0.003 0.000 0.240 132 I C 2.870 178.974 176.117 -0.021 0.000 1.081 132 I CA 1.709 62.979 61.300 -0.049 0.000 1.353 132 I CB -0.406 37.553 38.000 -0.068 0.000 1.054 132 I HN 0.348 nan 8.210 nan 0.000 0.407 133 E N 0.832 121.030 120.200 -0.003 0.000 2.204 133 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 133 E C 2.224 178.833 176.600 0.014 0.000 0.989 133 E CA 1.006 57.419 56.400 0.023 0.000 0.824 133 E CB -0.147 29.587 29.700 0.057 0.000 0.756 133 E HN 0.502 nan 8.360 nan 0.000 0.477 134 A N 0.893 123.716 122.820 0.005 0.000 2.121 134 A HA -0.104 4.215 4.320 -0.003 0.000 0.218 134 A C 2.013 179.594 177.584 -0.003 0.000 1.154 134 A CA 0.765 52.803 52.037 0.002 0.000 0.679 134 A CB -0.379 18.619 19.000 -0.003 0.000 0.795 134 A HN 0.146 nan 8.150 nan 0.000 0.458 135 L N -1.307 119.911 121.223 -0.008 0.000 2.418 135 L HA 0.145 4.484 4.340 -0.003 0.000 0.218 135 L C 1.723 178.590 176.870 -0.005 0.000 1.125 135 L CA 0.481 55.315 54.840 -0.010 0.000 0.835 135 L CB -0.482 41.566 42.059 -0.018 0.000 0.953 135 L HN 0.513 nan 8.230 nan 0.000 0.454 136 G N 0.718 109.519 108.800 0.001 0.000 2.249 136 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.273 136 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.273 136 G C 0.723 175.624 174.900 0.002 0.000 1.036 136 G CA 0.256 45.358 45.100 0.004 0.000 0.824 136 G HN 0.257 nan 8.290 nan 0.000 0.504 137 K N 0.319 120.720 120.400 0.000 0.000 2.397 137 K HA 0.171 4.489 4.320 -0.003 0.000 0.202 137 K C 1.206 177.807 176.600 0.003 0.000 1.022 137 K CA -0.021 56.266 56.287 -0.001 0.000 1.141 137 K CB 0.179 32.675 32.500 -0.007 0.000 0.857 137 K HN 0.648 nan 8.250 nan 0.000 0.514 138 K N 1.034 121.439 120.400 0.008 0.000 3.148 138 K HA -0.115 4.203 4.320 -0.003 0.000 0.267 138 K C -0.689 175.920 176.600 0.014 0.000 0.996 138 K CA 0.636 56.931 56.287 0.013 0.000 0.737 138 K CB -2.298 30.208 32.500 0.010 0.000 1.308 138 K HN 0.147 nan 8.250 nan 0.000 0.470 139 T N 1.431 115.993 114.554 0.014 0.000 2.832 139 T HA 0.128 4.476 4.350 -0.003 0.000 0.296 139 T C 0.471 175.186 174.700 0.025 0.000 0.968 139 T CA -0.449 61.656 62.100 0.008 0.000 1.107 139 T CB 1.032 69.895 68.868 -0.009 0.000 0.916 139 T HN 0.118 nan 8.240 nan 0.000 0.517 140 E N 2.245 122.457 120.200 0.020 0.000 2.360 140 E HA 0.290 4.639 4.350 -0.003 0.000 0.269 140 E C -0.357 176.255 176.600 0.021 0.000 1.022 140 E CA -0.017 56.404 56.400 0.036 0.000 0.887 140 E CB 0.659 30.374 29.700 0.025 0.000 0.990 140 E HN 0.502 nan 8.360 nan 0.000 0.426 141 I N 2.697 123.303 120.570 0.060 0.000 2.498 141 I HA 0.254 4.423 4.170 -0.003 0.000 0.290 141 I C -0.215 175.911 176.117 0.015 0.000 1.032 141 I CA -0.447 60.838 61.300 -0.025 0.000 1.073 141 I CB 1.641 39.541 38.000 -0.166 0.000 1.251 141 I HN 0.406 nan 8.210 nan 0.000 0.426 142 E N 6.621 126.781 120.200 -0.067 0.000 2.317 142 E HA 0.710 5.059 4.350 -0.003 0.000 0.270 142 E C -1.438 175.065 176.600 -0.163 0.000 0.885 142 E CA -0.888 55.480 56.400 -0.054 0.000 0.760 142 E CB 3.278 32.959 29.700 -0.032 0.000 1.227 142 E HN 0.379 nan 8.360 nan 0.000 0.434 143 L N 1.825 122.944 121.223 -0.173 0.000 2.386 143 L HA 0.502 4.840 4.340 -0.003 0.000 0.271 143 L C -0.888 175.767 176.870 -0.358 0.000 0.993 143 L CA -0.863 53.762 54.840 -0.359 0.000 0.819 143 L CB 1.842 43.659 42.059 -0.403 0.000 1.294 143 L HN 0.457 nan 8.230 nan 0.000 0.414 144 N N 2.081 120.507 118.700 -0.457 0.000 2.448 144 N HA 0.596 5.335 4.740 -0.003 0.000 0.279 144 N C -1.511 173.723 175.510 -0.460 0.000 1.025 144 N CA -0.344 52.520 53.050 -0.310 0.000 0.898 144 N CB 1.649 40.081 38.487 -0.092 0.000 1.303 144 N HN 0.272 nan 8.380 nan 0.000 0.495 145 F N 1.930 121.726 119.950 -0.257 0.000 2.443 145 F HA 0.452 4.977 4.527 -0.003 0.000 0.335 145 F C -0.478 175.283 175.800 -0.064 0.000 1.104 145 F CA -0.562 57.361 58.000 -0.128 0.000 1.013 145 F CB 0.920 39.823 39.000 -0.161 0.000 1.136 145 F HN 0.337 nan 8.300 nan 0.000 0.470 146 Y N 1.508 121.987 120.300 0.297 0.000 2.364 146 Y HA 0.298 4.846 4.550 -0.002 0.000 0.340 146 Y C 0.009 176.063 175.900 0.257 0.000 0.975 146 Y CA -1.314 56.940 58.100 0.256 0.000 1.089 146 Y CB 0.992 39.516 38.460 0.108 0.000 1.192 146 Y HN 0.482 nan 8.280 nan 0.000 0.454 147 D N 2.128 122.772 120.400 0.407 0.000 2.449 147 D HA -0.128 4.511 4.640 -0.003 0.000 0.236 147 D C 0.817 177.281 176.300 0.273 0.000 1.149 147 D CA 0.497 54.686 54.000 0.315 0.000 0.878 147 D CB 0.887 41.921 40.800 0.390 0.000 1.198 147 D HN 0.726 nan 8.370 nan 0.000 0.446 148 D N 0.831 121.345 120.400 0.191 0.000 2.123 148 D HA -0.044 4.595 4.640 -0.003 0.000 0.200 148 D C 0.869 177.254 176.300 0.142 0.000 0.976 148 D CA 1.170 55.274 54.000 0.173 0.000 0.831 148 D CB 0.619 41.490 40.800 0.118 0.000 0.974 148 D HN 0.570 nan 8.370 nan 0.000 0.469 149 G N -0.423 108.437 108.800 0.100 0.000 2.513 149 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.182 149 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.182 149 G C 0.611 175.418 174.900 -0.156 0.000 1.190 149 G CA 0.557 45.657 45.100 0.000 0.000 0.987 149 G HN 0.150 nan 8.290 nan 0.000 0.479 150 S N 0.438 115.947 115.700 -0.319 0.000 2.419 150 S HA 0.151 4.619 4.470 -0.003 0.000 0.233 150 S C 2.565 177.080 174.600 -0.142 0.000 1.016 150 S CA 2.022 59.911 58.200 -0.517 0.000 0.974 150 S CB -0.531 62.519 63.200 -0.250 0.000 0.786 150 S HN 1.908 nan 8.310 nan 0.000 0.492 151 A N 1.959 124.744 122.820 -0.059 0.000 1.892 151 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 151 A C 2.115 179.665 177.584 -0.055 0.000 1.188 151 A CA 1.978 53.992 52.037 -0.038 0.000 0.631 151 A CB -1.003 17.962 19.000 -0.059 0.000 0.822 151 A HN 0.588 nan 8.150 nan 0.000 0.447 152 E N -1.217 118.935 120.200 -0.081 0.000 2.110 152 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 152 E C 1.691 178.115 176.600 -0.294 0.000 0.988 152 E CA 1.601 57.895 56.400 -0.176 0.000 0.804 152 E CB -0.392 29.182 29.700 -0.209 0.000 0.745 152 E HN 0.825 nan 8.360 nan 0.000 0.458 153 Y N -0.734 119.537 120.300 -0.048 0.000 2.286 153 Y HA -0.110 4.439 4.550 -0.003 0.000 0.293 153 Y C 2.206 178.158 175.900 0.087 0.000 1.124 153 Y CA 0.525 58.638 58.100 0.022 0.000 1.178 153 Y CB -0.361 38.136 38.460 0.061 0.000 1.010 153 Y HN -0.099 nan 8.280 nan 0.000 0.536 154 V N 0.151 120.158 119.914 0.154 0.000 2.295 154 V HA -0.314 3.804 4.120 -0.003 0.000 0.246 154 V C 2.313 178.488 176.094 0.135 0.000 1.049 154 V CA 1.963 64.346 62.300 0.139 0.000 1.024 154 V CB -0.528 31.349 31.823 0.090 0.000 0.648 154 V HN 0.305 nan 8.190 nan 0.000 0.447 155 R N -0.582 119.954 120.500 0.060 0.000 2.081 155 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 155 R C 2.306 178.649 176.300 0.071 0.000 1.131 155 R CA 1.441 57.569 56.100 0.047 0.000 0.960 155 R CB -0.411 29.879 30.300 -0.017 0.000 0.856 155 R HN 0.408 nan 8.270 nan 0.000 0.436 156 L N -0.861 120.366 121.223 0.006 0.000 2.046 156 L HA -0.232 4.106 4.340 -0.003 0.000 0.208 156 L C 2.290 179.224 176.870 0.107 0.000 1.077 156 L CA 1.339 56.166 54.840 -0.021 0.000 0.747 156 L CB -0.479 41.452 42.059 -0.213 0.000 0.896 156 L HN 0.225 nan 8.230 nan 0.000 0.432 157 Y N 1.042 121.367 120.300 0.041 0.000 2.128 157 Y HA -0.323 4.225 4.550 -0.003 0.000 0.284 157 Y C 2.336 178.272 175.900 0.061 0.000 1.154 157 Y CA 1.943 60.075 58.100 0.054 0.000 1.149 157 Y CB -0.161 38.334 38.460 0.058 0.000 0.976 157 Y HN 0.231 nan 8.280 nan 0.000 0.505 158 D N -0.308 120.200 120.400 0.179 0.000 2.123 158 D HA -0.226 4.412 4.640 -0.003 0.000 0.196 158 D C 1.996 178.310 176.300 0.024 0.000 0.992 158 D CA 1.475 55.526 54.000 0.084 0.000 0.833 158 D CB -0.778 40.099 40.800 0.127 0.000 0.954 158 D HN 0.426 nan 8.370 nan 0.000 0.455 159 F N 1.783 121.695 119.950 -0.063 0.000 2.134 159 F HA -0.232 4.294 4.527 -0.003 0.000 0.299 159 F C 2.505 178.244 175.800 -0.101 0.000 1.097 159 F CA 1.780 59.740 58.000 -0.066 0.000 1.264 159 F CB -0.287 38.684 39.000 -0.050 0.000 1.001 159 F HN -0.044 nan 8.300 nan 0.000 0.479 160 S N -0.110 115.590 115.700 0.000 0.000 2.442 160 S HA -0.197 4.272 4.470 -0.003 0.000 0.236 160 S C 1.999 176.451 174.600 -0.246 0.000 1.007 160 S CA 0.852 58.978 58.200 -0.122 0.000 0.965 160 S CB -0.450 62.665 63.200 -0.141 0.000 0.773 160 S HN 0.290 nan 8.310 nan 0.000 0.504 161 R N 0.394 120.717 120.500 -0.296 0.000 2.193 161 R HA 0.387 4.725 4.340 -0.003 0.000 0.213 161 R C -0.033 176.144 176.300 -0.205 0.000 1.055 161 R CA -0.093 55.851 56.100 -0.259 0.000 0.995 161 R CB -1.145 29.014 30.300 -0.234 0.000 0.893 161 R HN 0.345 nan 8.270 nan 0.000 0.459 162 L N 2.778 123.845 121.223 -0.260 0.000 2.453 162 L HA 0.153 4.492 4.340 -0.003 0.000 0.272 162 L C -1.889 174.848 176.870 -0.223 0.000 1.182 162 L CA -2.263 52.420 54.840 -0.261 0.000 0.858 162 L CB 0.033 41.847 42.059 -0.409 0.000 1.120 162 L HN 0.021 nan 8.230 nan 0.000 0.474 163 P HA -0.061 nan 4.420 nan 0.000 0.265 163 P C 0.582 177.802 177.300 -0.133 0.000 1.187 163 P CA -0.006 63.022 63.100 -0.121 0.000 0.766 163 P CB 0.535 32.180 31.700 -0.092 0.000 0.820 164 E N 2.457 122.597 120.200 -0.100 0.000 2.097 164 E HA -0.245 4.103 4.350 -0.003 0.000 0.196 164 E C 1.700 178.265 176.600 -0.059 0.000 1.000 164 E CA 2.108 58.460 56.400 -0.081 0.000 0.804 164 E CB -0.215 29.457 29.700 -0.046 0.000 0.740 164 E HN 0.522 nan 8.360 nan 0.000 0.454 165 S N -0.095 115.577 115.700 -0.047 0.000 2.399 165 S HA -0.215 4.253 4.470 -0.003 0.000 0.231 165 S C 1.994 176.594 174.600 0.000 0.000 1.022 165 S CA 1.401 59.588 58.200 -0.021 0.000 0.983 165 S CB -0.189 62.991 63.200 -0.033 0.000 0.803 165 S HN 0.399 nan 8.310 nan 0.000 0.480 166 E N 0.922 121.099 120.200 -0.039 0.000 2.112 166 E HA -0.104 4.244 4.350 -0.003 0.000 0.190 166 E C 2.352 178.932 176.600 -0.033 0.000 0.979 166 E CA 0.620 57.013 56.400 -0.010 0.000 0.814 166 E CB -0.124 29.536 29.700 -0.067 0.000 0.762 166 E HN 0.693 nan 8.360 nan 0.000 0.460 167 Q N 0.422 120.118 119.800 -0.174 0.000 2.061 167 Q HA -0.216 4.122 4.340 -0.003 0.000 0.204 167 Q C 2.047 178.087 176.000 0.066 0.000 0.984 167 Q CA 1.690 57.352 55.803 -0.236 0.000 0.846 167 Q CB -0.081 28.464 28.738 -0.321 0.000 0.902 167 Q HN 0.343 nan 8.270 nan 0.000 0.421 168 E N -0.194 120.039 120.200 0.055 0.000 2.077 168 E HA -0.222 4.127 4.350 -0.003 0.000 0.193 168 E C 1.769 178.430 176.600 0.102 0.000 0.989 168 E CA 1.068 57.516 56.400 0.080 0.000 0.800 168 E CB -0.180 29.555 29.700 0.059 0.000 0.746 168 E HN 0.336 nan 8.360 nan 0.000 0.452 169 Y N 1.917 122.217 120.300 -0.001 0.000 2.145 169 Y HA -0.205 4.343 4.550 -0.003 0.000 0.286 169 Y C 1.932 177.844 175.900 0.020 0.000 1.145 169 Y CA 1.607 59.706 58.100 -0.000 0.000 1.148 169 Y CB 0.032 38.482 38.460 -0.017 0.000 0.981 169 Y HN -0.182 nan 8.280 nan 0.000 0.507 170 K N -0.028 120.359 120.400 -0.023 0.000 2.057 170 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 170 K C 2.084 178.651 176.600 -0.056 0.000 1.049 170 K CA 1.933 58.185 56.287 -0.057 0.000 0.931 170 K CB -0.322 32.271 32.500 0.154 0.000 0.714 170 K HN 0.364 nan 8.250 nan 0.000 0.440 171 I N 1.157 121.750 120.570 0.039 0.000 2.226 171 I HA -0.300 3.868 4.170 -0.003 0.000 0.245 171 I C 2.546 178.626 176.117 -0.061 0.000 1.100 171 I CA 1.351 62.656 61.300 0.008 0.000 1.374 171 I CB -0.412 37.626 38.000 0.063 0.000 1.057 171 I HN 0.220 nan 8.210 nan 0.000 0.413 172 S N 1.125 116.770 115.700 -0.092 0.000 2.419 172 S HA -0.138 4.330 4.470 -0.003 0.000 0.235 172 S C 1.882 176.386 174.600 -0.160 0.000 1.019 172 S CA 1.057 59.192 58.200 -0.108 0.000 0.982 172 S CB -0.655 62.492 63.200 -0.087 0.000 0.789 172 S HN 0.468 nan 8.310 nan 0.000 0.490 173 L N 1.954 123.030 121.223 -0.244 0.000 2.446 173 L HA 0.065 4.403 4.340 -0.003 0.000 0.219 173 L C 2.926 179.707 176.870 -0.149 0.000 1.116 173 L CA 0.779 55.483 54.840 -0.227 0.000 0.844 173 L CB -0.523 41.343 42.059 -0.321 0.000 0.970 173 L HN 0.545 nan 8.230 nan 0.000 0.457 174 S N 0.072 115.695 115.700 -0.129 0.000 2.368 174 S HA -0.262 4.207 4.470 -0.003 0.000 0.224 174 S C 1.999 176.533 174.600 -0.111 0.000 1.029 174 S CA 1.194 59.325 58.200 -0.114 0.000 0.988 174 S CB -0.267 62.876 63.200 -0.095 0.000 0.838 174 S HN 0.342 nan 8.310 nan 0.000 0.462 175 K N 1.165 121.508 120.400 -0.095 0.000 2.044 175 K HA -0.197 4.122 4.320 -0.003 0.000 0.210 175 K C 1.596 178.144 176.600 -0.085 0.000 1.049 175 K CA 1.992 58.223 56.287 -0.093 0.000 0.927 175 K CB -0.352 32.104 32.500 -0.073 0.000 0.713 175 K HN 0.309 nan 8.250 nan 0.000 0.443 176 D N 0.287 120.642 120.400 -0.075 0.000 2.144 176 D HA -0.113 4.525 4.640 -0.003 0.000 0.200 176 D C 1.660 177.930 176.300 -0.049 0.000 0.978 176 D CA 0.762 54.728 54.000 -0.057 0.000 0.833 176 D CB -0.334 40.434 40.800 -0.054 0.000 0.961 176 D HN 0.250 nan 8.370 nan 0.000 0.470 177 N N 0.795 119.454 118.700 -0.068 0.000 2.043 177 N HA -0.125 4.613 4.740 -0.003 0.000 0.193 177 N C 2.127 177.633 175.510 -0.006 0.000 1.037 177 N CA 0.652 53.667 53.050 -0.058 0.000 0.851 177 N CB -0.425 37.994 38.487 -0.113 0.000 1.027 177 N HN 0.290 nan 8.380 nan 0.000 0.422 178 I N 0.794 121.340 120.570 -0.040 0.000 2.142 178 I HA -0.276 3.892 4.170 -0.003 0.000 0.240 178 I C 2.515 178.633 176.117 0.002 0.000 1.078 178 I CA 1.091 62.368 61.300 -0.037 0.000 1.343 178 I CB -0.268 37.534 38.000 -0.330 0.000 1.046 178 I HN 0.083 nan 8.210 nan 0.000 0.405 179 Q N 0.888 120.673 119.800 -0.023 0.000 2.135 179 Q HA -0.180 4.159 4.340 -0.003 0.000 0.204 179 Q C 2.247 178.266 176.000 0.032 0.000 0.981 179 Q CA 2.148 57.955 55.803 0.006 0.000 0.856 179 Q CB -0.225 28.500 28.738 -0.021 0.000 0.902 179 Q HN 0.366 nan 8.270 nan 0.000 0.425 180 S N -0.593 115.124 115.700 0.029 0.000 2.368 180 S HA -0.100 4.368 4.470 -0.003 0.000 0.224 180 S C 1.995 176.636 174.600 0.068 0.000 1.029 180 S CA 1.121 59.344 58.200 0.039 0.000 0.988 180 S CB -0.290 62.926 63.200 0.026 0.000 0.838 180 S HN 0.414 nan 8.310 nan 0.000 0.462 181 S N 1.474 117.239 115.700 0.109 0.000 2.382 181 S HA 0.046 4.515 4.470 -0.003 0.000 0.228 181 S C 1.764 176.431 174.600 0.111 0.000 1.027 181 S CA 0.874 59.165 58.200 0.151 0.000 0.991 181 S CB -0.336 63.045 63.200 0.301 0.000 0.823 181 S HN 0.408 nan 8.310 nan 0.000 0.469 182 I N 1.982 122.612 120.570 0.101 0.000 2.315 182 I HA -0.160 4.008 4.170 -0.003 0.000 0.248 182 I C 1.873 178.030 176.117 0.067 0.000 1.117 182 I CA 0.833 62.186 61.300 0.089 0.000 1.404 182 I CB -0.328 37.748 38.000 0.125 0.000 1.071 182 I HN 0.210 nan 8.210 nan 0.000 0.419 183 N N 0.714 119.450 118.700 0.060 0.000 2.331 183 N HA -0.047 4.691 4.740 -0.003 0.000 0.180 183 N C 1.432 176.966 175.510 0.040 0.000 1.019 183 N CA 1.373 54.449 53.050 0.044 0.000 0.881 183 N CB 0.020 38.527 38.487 0.034 0.000 0.972 183 N HN 0.460 nan 8.380 nan 0.000 0.435 184 G N -1.342 107.487 108.800 0.048 0.000 2.148 184 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.203 184 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.203 184 G C 0.854 175.780 174.900 0.042 0.000 0.993 184 G CA 0.564 45.692 45.100 0.046 0.000 0.661 184 G HN 0.319 nan 8.290 nan 0.000 0.518 185 T N 0.205 114.783 114.554 0.041 0.000 3.054 185 T HA 0.231 4.579 4.350 -0.003 0.000 0.259 185 T C 0.779 175.500 174.700 0.035 0.000 1.092 185 T CA 1.386 63.506 62.100 0.033 0.000 1.121 185 T CB 0.088 68.971 68.868 0.025 0.000 0.912 185 T HN 0.460 nan 8.240 nan 0.000 0.489 186 Q N 0.674 120.503 119.800 0.048 0.000 2.418 186 Q HA 0.373 4.712 4.340 -0.003 0.000 0.282 186 Q C -2.897 173.150 176.000 0.079 0.000 1.044 186 Q CA -2.049 53.784 55.803 0.050 0.000 0.813 186 Q CB 1.849 30.608 28.738 0.035 0.000 1.428 186 Q HN 0.071 nan 8.270 nan 0.000 0.402 187 P HA 0.235 nan 4.420 nan 0.000 0.274 187 P C -0.800 176.589 177.300 0.148 0.000 1.237 187 P CA -0.334 62.834 63.100 0.115 0.000 0.793 187 P CB 0.559 32.311 31.700 0.086 0.000 0.977 188 F N 1.663 121.647 119.950 0.056 0.000 2.421 188 F HA 0.206 4.732 4.527 -0.003 0.000 0.358 188 F C 0.292 176.123 175.800 0.051 0.000 1.115 188 F CA -0.347 57.689 58.000 0.060 0.000 1.160 188 F CB 0.327 39.388 39.000 0.101 0.000 1.123 188 F HN 0.159 nan 8.300 nan 0.000 0.508 189 D N 4.911 124.999 120.400 -0.519 0.000 2.280 189 D HA 0.090 4.729 4.640 -0.003 0.000 0.243 189 D C -0.062 175.807 176.300 -0.718 0.000 1.129 189 D CA -0.512 53.237 54.000 -0.418 0.000 0.848 189 D CB 0.621 41.263 40.800 -0.264 0.000 1.107 189 D HN 0.533 nan 8.370 nan 0.000 0.471 190 N N 2.082 120.565 118.700 -0.362 0.000 3.111 190 N HA -0.002 4.736 4.740 -0.003 0.000 0.302 190 N C -0.494 174.886 175.510 -0.217 0.000 1.317 190 N CA -0.513 52.388 53.050 -0.248 0.000 1.151 190 N CB -0.462 38.009 38.487 -0.027 0.000 1.456 190 N HN 0.211 nan 8.380 nan 0.000 0.547 191 S N -0.505 115.044 115.700 -0.251 0.000 2.600 191 S HA 0.192 4.660 4.470 -0.003 0.000 0.265 191 S C 1.484 175.993 174.600 -0.152 0.000 1.325 191 S CA -0.832 57.276 58.200 -0.154 0.000 1.002 191 S CB 0.739 63.866 63.200 -0.122 0.000 0.921 191 S HN 0.050 nan 8.310 nan 0.000 0.554 192 I N 2.124 122.614 120.570 -0.133 0.000 2.151 192 I HA -0.182 3.986 4.170 -0.003 0.000 0.243 192 I C 2.797 178.779 176.117 -0.224 0.000 1.080 192 I CA 2.013 63.197 61.300 -0.193 0.000 1.339 192 I CB -1.589 36.167 38.000 -0.407 0.000 1.039 192 I HN 0.962 nan 8.210 nan 0.000 0.409 193 E N 0.612 120.646 120.200 -0.276 0.000 2.204 193 E HA -0.219 4.130 4.350 -0.003 0.000 0.194 193 E C 1.522 178.056 176.600 -0.109 0.000 0.989 193 E CA 1.144 57.425 56.400 -0.199 0.000 0.824 193 E CB -0.616 29.034 29.700 -0.084 0.000 0.756 193 E HN 0.475 nan 8.360 nan 0.000 0.477 194 N N 1.758 120.385 118.700 -0.122 0.000 2.148 194 N HA -0.027 4.711 4.740 -0.003 0.000 0.186 194 N C 2.335 177.929 175.510 0.141 0.000 1.031 194 N CA 1.566 54.566 53.050 -0.085 0.000 0.848 194 N CB -0.424 37.867 38.487 -0.326 0.000 1.005 194 N HN 0.486 nan 8.380 nan 0.000 0.427 195 I N -2.339 118.273 120.570 0.070 0.000 2.394 195 I HA -0.146 4.022 4.170 -0.003 0.000 0.251 195 I C 0.731 176.689 176.117 -0.265 0.000 1.136 195 I CA 1.441 62.743 61.300 0.003 0.000 1.425 195 I CB -0.404 37.440 38.000 -0.261 0.000 1.079 195 I HN -0.058 nan 8.210 nan 0.000 0.425 196 Y N 1.895 122.085 120.300 -0.182 0.000 2.532 196 Y HA 0.408 4.956 4.550 -0.003 0.000 0.283 196 Y C 1.995 177.808 175.900 -0.145 0.000 1.181 196 Y CA 0.073 57.868 58.100 -0.508 0.000 1.256 196 Y CB 0.549 38.648 38.460 -0.600 0.000 1.112 196 Y HN 0.209 nan 8.280 nan 0.000 0.521 197 G N -2.075 106.855 108.800 0.217 0.000 3.453 197 G HA2 0.015 3.973 3.960 -0.003 0.000 0.263 197 G HA3 0.015 3.973 3.960 -0.003 0.000 0.263 197 G C 0.919 175.935 174.900 0.192 0.000 1.060 197 G CA -0.086 45.100 45.100 0.144 0.000 0.793 197 G HN 0.321 nan 8.290 nan 0.000 0.532 198 F N 1.712 121.825 119.950 0.271 0.000 2.502 198 F HA -0.027 4.498 4.527 -0.003 0.000 0.298 198 F C 2.823 178.785 175.800 0.270 0.000 1.111 198 F CA 1.067 59.246 58.000 0.299 0.000 1.445 198 F CB 0.395 39.628 39.000 0.388 0.000 1.081 198 F HN 0.257 nan 8.300 nan 0.000 0.558 199 S N -0.407 115.540 115.700 0.412 0.000 2.515 199 S HA -0.175 4.293 4.470 -0.003 0.000 0.231 199 S C 1.574 176.258 174.600 0.140 0.000 0.987 199 S CA 0.636 58.991 58.200 0.260 0.000 0.936 199 S CB -0.452 62.895 63.200 0.244 0.000 0.766 199 S HN 0.500 nan 8.310 nan 0.000 0.528 200 Q N -0.317 119.546 119.800 0.106 0.000 2.369 200 Q HA 0.178 4.516 4.340 -0.003 0.000 0.206 200 Q C 1.192 177.167 176.000 -0.041 0.000 0.963 200 Q CA 0.582 56.397 55.803 0.019 0.000 0.894 200 Q CB 0.035 28.769 28.738 -0.006 0.000 0.965 200 Q HN 0.439 nan 8.270 nan 0.000 0.475 201 L N -2.027 119.169 121.223 -0.046 0.000 2.694 201 L HA 0.239 4.577 4.340 -0.003 0.000 0.228 201 L C -0.148 176.402 176.870 -0.534 0.000 1.048 201 L CA 0.822 55.486 54.840 -0.293 0.000 0.887 201 L CB 0.106 41.983 42.059 -0.303 0.000 1.265 201 L HN 0.038 nan 8.230 nan 0.000 0.492 202 Y N -0.717 119.648 120.300 0.107 0.000 2.581 202 Y HA 0.483 5.031 4.550 -0.003 0.000 0.345 202 Y C -2.167 173.777 175.900 0.073 0.000 1.036 202 Y CA -2.769 55.383 58.100 0.086 0.000 1.042 202 Y CB 0.740 39.264 38.460 0.107 0.000 1.289 202 Y HN -0.166 nan 8.280 nan 0.000 0.471 203 P HA 0.106 nan 4.420 nan 0.000 0.262 203 P C -0.875 176.481 177.300 0.093 0.000 1.199 203 P CA 0.465 63.630 63.100 0.110 0.000 0.763 203 P CB 0.376 32.119 31.700 0.072 0.000 0.790 204 T N 1.584 116.177 114.554 0.064 0.000 2.971 204 T HA 0.526 4.875 4.350 -0.003 0.000 0.304 204 T C -0.612 174.040 174.700 -0.080 0.000 1.038 204 T CA -0.639 61.456 62.100 -0.008 0.000 1.007 204 T CB 1.554 70.473 68.868 0.086 0.000 1.055 204 T HN 0.352 nan 8.240 nan 0.000 0.451 205 T N 1.218 115.665 114.554 -0.178 0.000 2.841 205 T HA 0.660 5.008 4.350 -0.003 0.000 0.283 205 T C -1.372 173.136 174.700 -0.320 0.000 1.000 205 T CA -0.615 61.356 62.100 -0.215 0.000 0.977 205 T CB 0.668 69.388 68.868 -0.247 0.000 0.979 205 T HN 0.433 nan 8.240 nan 0.000 0.446 206 Y N 3.305 123.608 120.300 0.005 0.000 2.385 206 Y HA 0.328 4.876 4.550 -0.003 0.000 0.341 206 Y C 1.042 176.919 175.900 -0.038 0.000 0.965 206 Y CA -0.749 57.414 58.100 0.105 0.000 1.180 206 Y CB 0.624 39.243 38.460 0.265 0.000 1.139 206 Y HN 0.619 nan 8.280 nan 0.000 0.502 207 H N 5.605 124.691 119.070 0.026 0.000 2.846 207 H HA 0.315 4.870 4.556 -0.003 0.000 0.278 207 H C -0.377 175.068 175.328 0.195 0.000 1.117 207 H CA -0.050 55.992 56.048 -0.010 0.000 1.406 207 H CB 0.584 30.124 29.762 -0.369 0.000 1.445 207 H HN 0.602 nan 8.280 nan 0.000 0.469 208 M N 3.047 122.850 119.600 0.338 0.000 2.404 208 M HA 0.017 4.495 4.480 -0.003 0.000 0.338 208 M C 0.949 177.491 176.300 0.403 0.000 1.150 208 M CA -0.876 54.669 55.300 0.408 0.000 1.016 208 M CB 2.266 35.101 32.600 0.392 0.000 1.672 208 M HN 0.358 nan 8.290 nan 0.000 0.448 209 L N 2.034 123.539 121.223 0.471 0.000 2.042 209 L HA -0.054 4.285 4.340 -0.003 0.000 0.210 209 L C 0.770 177.808 176.870 0.281 0.000 1.076 209 L CA 1.987 57.062 54.840 0.392 0.000 0.749 209 L CB -0.176 42.072 42.059 0.316 0.000 0.893 209 L HN 0.533 nan 8.230 nan 0.000 0.432 210 R N -1.390 119.267 120.500 0.261 0.000 2.629 210 R HA 0.377 4.715 4.340 -0.003 0.000 0.275 210 R C 0.827 177.283 176.300 0.260 0.000 1.719 210 R CA 0.461 56.664 56.100 0.172 0.000 1.472 210 R CB 0.572 30.855 30.300 -0.028 0.000 1.237 210 R HN 0.087 nan 8.270 nan 0.000 0.589 211 A N 1.590 124.555 122.820 0.242 0.000 2.024 211 A HA -0.197 4.121 4.320 -0.003 0.000 0.220 211 A C 1.377 179.097 177.584 0.226 0.000 1.164 211 A CA 1.839 54.025 52.037 0.250 0.000 0.643 211 A CB -0.129 19.000 19.000 0.214 0.000 0.806 211 A HN 0.589 nan 8.150 nan 0.000 0.451 212 D N -0.196 120.296 120.400 0.154 0.000 2.378 212 D HA -0.080 4.558 4.640 -0.003 0.000 0.227 212 D C 1.345 177.688 176.300 0.071 0.000 1.012 212 D CA 0.409 54.481 54.000 0.119 0.000 0.905 212 D CB -0.515 40.335 40.800 0.083 0.000 0.895 212 D HN 0.357 nan 8.370 nan 0.000 0.532 213 I N 0.139 120.719 120.570 0.016 0.000 2.248 213 I HA -0.240 3.928 4.170 -0.003 0.000 0.248 213 I C 1.290 177.284 176.117 -0.205 0.000 1.107 213 I CA 1.085 62.317 61.300 -0.112 0.000 1.373 213 I CB -0.425 37.474 38.000 -0.167 0.000 1.055 213 I HN -0.153 nan 8.210 nan 0.000 0.418 214 F N 0.106 120.084 119.950 0.046 0.000 2.802 214 F HA 0.056 4.581 4.527 -0.003 0.000 0.300 214 F C 1.809 177.622 175.800 0.022 0.000 1.168 214 F CA 0.386 58.396 58.000 0.016 0.000 1.433 214 F CB -0.391 38.602 39.000 -0.012 0.000 1.115 214 F HN 0.093 nan 8.300 nan 0.000 0.582 215 E N -0.919 119.371 120.200 0.150 0.000 2.583 215 E HA 0.070 4.418 4.350 -0.003 0.000 0.213 215 E C 1.094 177.732 176.600 0.064 0.000 0.989 215 E CA -0.001 56.460 56.400 0.102 0.000 0.991 215 E CB 0.103 29.858 29.700 0.091 0.000 1.040 215 E HN 0.239 nan 8.360 nan 0.000 0.481 216 T N -2.652 111.934 114.554 0.052 0.000 2.793 216 T HA 0.179 4.527 4.350 -0.003 0.000 0.299 216 T C 0.905 175.629 174.700 0.040 0.000 1.038 216 T CA -0.436 61.687 62.100 0.038 0.000 0.948 216 T CB 0.466 69.354 68.868 0.034 0.000 1.231 216 T HN -0.061 nan 8.240 nan 0.000 0.538 217 N N -0.411 118.310 118.700 0.035 0.000 2.398 217 N HA 0.216 4.954 4.740 -0.003 0.000 0.188 217 N C -0.229 175.296 175.510 0.025 0.000 1.122 217 N CA -0.247 52.820 53.050 0.029 0.000 0.866 217 N CB -0.256 38.246 38.487 0.024 0.000 0.970 217 N HN 0.401 nan 8.380 nan 0.000 0.462 218 L N 2.151 123.391 121.223 0.029 0.000 2.410 218 L HA 0.210 4.548 4.340 -0.003 0.000 0.273 218 L C -2.115 174.761 176.870 0.009 0.000 1.152 218 L CA -1.674 53.168 54.840 0.002 0.000 0.855 218 L CB 0.023 42.086 42.059 0.008 0.000 1.129 218 L HN -0.200 nan 8.230 nan 0.000 0.463 219 P HA 0.158 nan 4.420 nan 0.000 0.271 219 P C 0.003 177.333 177.300 0.049 0.000 1.380 219 P CA 0.209 63.313 63.100 0.007 0.000 0.992 219 P CB 0.311 31.993 31.700 -0.030 0.000 1.230 220 L N 1.935 123.228 121.223 0.116 0.000 3.333 220 L HA 0.079 4.418 4.340 -0.003 0.000 0.299 220 L C 1.869 178.870 176.870 0.219 0.000 1.256 220 L CA 0.116 55.088 54.840 0.220 0.000 1.037 220 L CB 0.031 42.255 42.059 0.275 0.000 1.423 220 L HN 0.232 nan 8.230 nan 0.000 0.605 221 T N -3.910 110.718 114.554 0.124 0.000 2.759 221 T HA -0.179 4.169 4.350 -0.003 0.000 0.269 221 T C 1.945 176.669 174.700 0.041 0.000 1.042 221 T CA 1.805 63.944 62.100 0.065 0.000 1.140 221 T CB -0.198 68.692 68.868 0.038 0.000 0.864 221 T HN 0.215 nan 8.240 nan 0.000 0.455 222 S N 1.686 117.432 115.700 0.077 0.000 2.353 222 S HA -0.035 4.433 4.470 -0.003 0.000 0.222 222 S C 1.846 176.486 174.600 0.066 0.000 1.035 222 S CA 1.397 59.646 58.200 0.082 0.000 1.025 222 S CB -0.643 62.636 63.200 0.131 0.000 0.902 222 S HN 0.417 nan 8.310 nan 0.000 0.440 223 L N 1.780 123.069 121.223 0.109 0.000 2.109 223 L HA 0.077 4.415 4.340 -0.003 0.000 0.207 223 L C 2.066 178.802 176.870 -0.223 0.000 1.086 223 L CA 1.679 56.508 54.840 -0.018 0.000 0.760 223 L CB -0.579 41.480 42.059 0.000 0.000 0.910 223 L HN 0.055 nan 8.230 nan 0.000 0.437 224 K N 0.017 120.234 120.400 -0.306 0.000 2.074 224 K HA -0.186 4.132 4.320 -0.003 0.000 0.209 224 K C 2.225 178.630 176.600 -0.326 0.000 1.048 224 K CA 1.649 57.577 56.287 -0.598 0.000 0.926 224 K CB -0.222 32.038 32.500 -0.400 0.000 0.713 224 K HN 0.269 nan 8.250 nan 0.000 0.444 225 R N -0.379 120.021 120.500 -0.166 0.000 2.120 225 R HA -0.074 4.264 4.340 -0.003 0.000 0.234 225 R C 2.128 178.371 176.300 -0.094 0.000 1.123 225 R CA 1.367 57.405 56.100 -0.103 0.000 0.975 225 R CB -0.289 29.979 30.300 -0.052 0.000 0.866 225 R HN 0.066 nan 8.270 nan 0.000 0.446 226 V N 1.577 121.430 119.914 -0.102 0.000 2.307 226 V HA -0.177 3.941 4.120 -0.003 0.000 0.245 226 V C 2.003 178.062 176.094 -0.059 0.000 1.045 226 V CA 1.864 64.125 62.300 -0.065 0.000 1.024 226 V CB -0.290 31.502 31.823 -0.052 0.000 0.651 226 V HN 0.401 nan 8.190 nan 0.000 0.449 227 I N -2.962 117.524 120.570 -0.140 0.000 3.974 227 I HA 0.296 4.464 4.170 -0.003 0.000 0.334 227 I C 2.016 178.054 176.117 -0.132 0.000 1.437 227 I CA 0.331 61.580 61.300 -0.086 0.000 1.113 227 I CB 0.248 38.194 38.000 -0.091 0.000 1.063 227 I HN 0.081 nan 8.210 nan 0.000 0.400 228 S N 2.764 118.359 115.700 -0.175 0.000 2.372 228 S HA -0.207 4.261 4.470 -0.003 0.000 0.227 228 S C 1.613 176.169 174.600 -0.074 0.000 1.044 228 S CA 2.376 60.481 58.200 -0.158 0.000 1.050 228 S CB -0.371 62.754 63.200 -0.125 0.000 0.901 228 S HN 0.645 nan 8.310 nan 0.000 0.447 229 N N 1.210 119.888 118.700 -0.037 0.000 2.398 229 N HA 0.128 4.866 4.740 -0.003 0.000 0.188 229 N C 0.254 175.770 175.510 0.009 0.000 1.122 229 N CA 0.348 53.392 53.050 -0.011 0.000 0.866 229 N CB -0.278 38.207 38.487 -0.005 0.000 0.970 229 N HN 0.606 nan 8.380 nan 0.000 0.462 230 N N -0.287 118.431 118.700 0.030 0.000 2.184 230 N HA 0.167 4.905 4.740 -0.003 0.000 0.206 230 N C -0.478 175.085 175.510 0.088 0.000 1.151 230 N CA -0.114 52.980 53.050 0.073 0.000 0.878 230 N CB 1.052 39.638 38.487 0.164 0.000 1.014 230 N HN -0.008 nan 8.380 nan 0.000 0.512 231 I N 1.421 122.028 120.570 0.062 0.000 2.365 231 I HA 0.260 4.429 4.170 -0.003 0.000 0.291 231 I C 0.122 176.252 176.117 0.022 0.000 1.004 231 I CA -0.348 61.003 61.300 0.086 0.000 1.311 231 I CB 1.077 39.135 38.000 0.096 0.000 1.401 231 I HN -0.051 nan 8.210 nan 0.000 0.491 232 K N 3.901 124.292 120.400 -0.015 0.000 2.324 232 K HA 0.328 4.647 4.320 -0.003 0.000 0.253 232 K C -0.503 176.141 176.600 0.073 0.000 0.932 232 K CA -0.924 55.345 56.287 -0.030 0.000 0.799 232 K CB 2.164 34.547 32.500 -0.194 0.000 1.154 232 K HN 0.335 nan 8.250 nan 0.000 0.425 233 Q N 3.547 123.406 119.800 0.099 0.000 2.293 233 Q HA 0.140 4.478 4.340 -0.003 0.000 0.263 233 Q C -0.463 175.621 176.000 0.140 0.000 1.002 233 Q CA 0.337 56.225 55.803 0.142 0.000 0.910 233 Q CB 0.598 29.409 28.738 0.122 0.000 1.185 233 Q HN 0.501 nan 8.270 nan 0.000 0.401 234 M N 3.974 123.685 119.600 0.185 0.000 2.261 234 M HA 0.005 4.484 4.480 -0.003 0.000 0.350 234 M C -0.016 176.240 176.300 -0.073 0.000 1.343 234 M CA 0.929 56.283 55.300 0.089 0.000 1.003 234 M CB 0.371 33.053 32.600 0.137 0.000 1.848 234 M HN 0.363 nan 8.290 nan 0.000 0.456 235 K N 2.868 123.130 120.400 -0.230 0.000 2.156 235 K HA 0.258 4.576 4.320 -0.003 0.000 0.254 235 K C -0.748 175.546 176.600 -0.510 0.000 0.950 235 K CA -0.155 55.964 56.287 -0.280 0.000 0.849 235 K CB 1.530 33.821 32.500 -0.348 0.000 1.100 235 K HN 0.768 nan 8.250 nan 0.000 0.434 236 W N 0.659 121.951 121.300 -0.012 0.000 2.499 236 W HA 0.058 4.716 4.660 -0.003 0.000 0.362 236 W C 0.475 176.948 176.519 -0.078 0.000 0.945 236 W CA -0.321 57.029 57.345 0.008 0.000 1.721 236 W CB 0.735 30.191 29.460 -0.006 0.000 1.156 236 W HN 0.566 nan 8.180 nan 0.000 0.547 237 D N -1.510 118.851 120.400 -0.064 0.000 2.462 237 D HA -0.009 4.629 4.640 -0.003 0.000 0.221 237 D C 1.000 177.178 176.300 -0.203 0.000 1.173 237 D CA -0.409 53.531 54.000 -0.101 0.000 0.831 237 D CB -0.980 39.760 40.800 -0.101 0.000 1.001 237 D HN 0.142 nan 8.370 nan 0.000 0.499 238 Y N -0.049 120.105 120.300 -0.244 0.000 2.256 238 Y HA -0.109 4.439 4.550 -0.003 0.000 0.288 238 Y C 1.610 177.082 175.900 -0.713 0.000 1.155 238 Y CA 0.905 58.673 58.100 -0.554 0.000 1.203 238 Y CB -0.482 37.451 38.460 -0.878 0.000 0.980 238 Y HN -0.043 nan 8.280 nan 0.000 0.530 239 F N 0.205 119.846 119.950 -0.515 0.000 2.333 239 F HA -0.203 4.322 4.527 -0.003 0.000 0.300 239 F C 2.588 178.318 175.800 -0.118 0.000 1.083 239 F CA 1.467 59.279 58.000 -0.312 0.000 1.395 239 F CB -1.142 37.752 39.000 -0.178 0.000 1.056 239 F HN 0.150 nan 8.300 nan 0.000 0.529 240 T N -4.978 109.597 114.554 0.035 0.000 2.867 240 T HA -0.163 4.186 4.350 -0.003 0.000 0.268 240 T C 1.981 176.696 174.700 0.025 0.000 1.057 240 T CA 1.858 63.975 62.100 0.029 0.000 1.136 240 T CB -0.589 68.281 68.868 0.004 0.000 0.874 240 T HN 0.207 nan 8.240 nan 0.000 0.466 241 T N 0.096 114.662 114.554 0.019 0.000 2.990 241 T HA 0.346 4.694 4.350 -0.003 0.000 0.250 241 T C -0.125 174.703 174.700 0.214 0.000 1.041 241 T CA -0.643 61.511 62.100 0.090 0.000 1.010 241 T CB -0.336 68.581 68.868 0.083 0.000 1.003 241 T HN 0.218 nan 8.240 nan 0.000 0.499 242 F N 4.336 124.252 119.950 -0.056 0.000 2.563 242 F HA 0.284 4.809 4.527 -0.003 0.000 0.363 242 F C 1.050 176.757 175.800 -0.156 0.000 1.123 242 F CA -1.641 56.272 58.000 -0.145 0.000 1.307 242 F CB -0.023 38.768 39.000 -0.347 0.000 1.115 242 F HN 0.343 nan 8.300 nan 0.000 0.592 243 N N -0.022 118.675 118.700 -0.005 0.000 2.364 243 N HA 0.111 4.850 4.740 -0.003 0.000 0.264 243 N C 0.703 176.150 175.510 -0.106 0.000 1.263 243 N CA -0.230 52.789 53.050 -0.052 0.000 0.959 243 N CB 0.027 38.478 38.487 -0.059 0.000 1.204 243 N HN 0.333 nan 8.380 nan 0.000 0.550 244 S N -0.809 114.844 115.700 -0.077 0.000 2.370 244 S HA -0.172 4.296 4.470 -0.003 0.000 0.226 244 S C 1.612 176.147 174.600 -0.108 0.000 1.033 244 S CA 1.101 59.257 58.200 -0.073 0.000 1.011 244 S CB -0.434 62.749 63.200 -0.027 0.000 0.852 244 S HN 0.603 nan 8.310 nan 0.000 0.457 245 Q N 0.409 120.141 119.800 -0.112 0.000 2.124 245 Q HA -0.143 4.195 4.340 -0.003 0.000 0.202 245 Q C 2.372 178.254 176.000 -0.196 0.000 0.977 245 Q CA 1.194 56.921 55.803 -0.127 0.000 0.850 245 Q CB -0.102 28.571 28.738 -0.108 0.000 0.901 245 Q HN 0.605 nan 8.270 nan 0.000 0.429 246 Q N 0.189 119.818 119.800 -0.286 0.000 2.079 246 Q HA -0.132 4.206 4.340 -0.003 0.000 0.200 246 Q C 1.913 177.678 176.000 -0.392 0.000 0.974 246 Q CA 1.025 56.547 55.803 -0.469 0.000 0.840 246 Q CB 0.076 28.286 28.738 -0.879 0.000 0.898 246 Q HN 0.217 nan 8.270 nan 0.000 0.430 247 K N 0.463 120.619 120.400 -0.407 0.000 2.063 247 K HA -0.123 4.196 4.320 -0.003 0.000 0.208 247 K C 1.782 177.957 176.600 -0.708 0.000 1.048 247 K CA 1.180 57.083 56.287 -0.639 0.000 0.928 247 K CB -0.052 32.055 32.500 -0.655 0.000 0.713 247 K HN 0.146 nan 8.250 nan 0.000 0.442 248 N N 1.087 119.572 118.700 -0.357 0.000 2.244 248 N HA -0.137 4.601 4.740 -0.003 0.000 0.183 248 N C 1.564 177.028 175.510 -0.077 0.000 1.016 248 N CA 1.064 54.038 53.050 -0.128 0.000 0.866 248 N CB -0.025 38.467 38.487 0.008 0.000 0.980 248 N HN 0.150 nan 8.380 nan 0.000 0.430 249 K N -0.022 120.313 120.400 -0.110 0.000 2.057 249 K HA -0.084 4.235 4.320 -0.003 0.000 0.207 249 K C 1.896 178.541 176.600 0.073 0.000 1.049 249 K CA 0.866 57.106 56.287 -0.077 0.000 0.931 249 K CB -0.241 32.197 32.500 -0.104 0.000 0.714 249 K HN 0.045 nan 8.250 nan 0.000 0.440 250 F N 0.211 120.160 119.950 -0.003 0.000 2.102 250 F HA -0.265 4.261 4.527 -0.003 0.000 0.298 250 F C 1.562 177.503 175.800 0.235 0.000 1.105 250 F CA 1.513 59.615 58.000 0.170 0.000 1.239 250 F CB -0.249 38.928 39.000 0.294 0.000 0.991 250 F HN 0.068 nan 8.300 nan 0.000 0.474 251 Y N 0.373 120.903 120.300 0.383 0.000 2.207 251 Y HA -0.225 4.324 4.550 -0.003 0.000 0.287 251 Y C 2.259 178.207 175.900 0.079 0.000 1.156 251 Y CA 1.505 59.734 58.100 0.214 0.000 1.182 251 Y CB -1.812 36.753 38.460 0.174 0.000 0.979 251 Y HN 0.218 nan 8.280 nan 0.000 0.521 252 N N -1.005 117.799 118.700 0.174 0.000 2.171 252 N HA -0.147 4.591 4.740 -0.003 0.000 0.184 252 N C 1.541 177.067 175.510 0.027 0.000 1.021 252 N CA 0.838 53.917 53.050 0.048 0.000 0.854 252 N CB -0.391 38.059 38.487 -0.062 0.000 0.994 252 N HN 0.033 nan 8.380 nan 0.000 0.426 253 F N 1.295 121.200 119.950 -0.075 0.000 2.095 253 F HA -0.162 4.364 4.527 -0.003 0.000 0.298 253 F C 2.788 178.470 175.800 -0.198 0.000 1.104 253 F CA 1.349 59.261 58.000 -0.146 0.000 1.232 253 F CB -0.934 37.907 39.000 -0.265 0.000 0.987 253 F HN 0.133 nan 8.300 nan 0.000 0.475 254 T N -3.700 110.818 114.554 -0.060 0.000 3.067 254 T HA 0.284 4.632 4.350 -0.003 0.000 0.257 254 T C 1.779 176.619 174.700 0.233 0.000 1.105 254 T CA 0.579 62.628 62.100 -0.084 0.000 1.104 254 T CB -0.320 68.359 68.868 -0.315 0.000 0.925 254 T HN 0.460 nan 8.240 nan 0.000 0.498 255 G N 1.307 110.225 108.800 0.197 0.000 2.168 255 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.257 255 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.257 255 G C -0.193 174.855 174.900 0.248 0.000 0.997 255 G CA 0.345 45.562 45.100 0.196 0.000 0.708 255 G HN 0.743 nan 8.290 nan 0.000 0.520 256 F N 0.805 120.826 119.950 0.117 0.000 2.482 256 F HA 0.689 5.214 4.527 -0.003 0.000 0.331 256 F C -0.415 175.446 175.800 0.100 0.000 1.115 256 F CA -1.773 56.291 58.000 0.107 0.000 0.955 256 F CB 1.595 40.663 39.000 0.113 0.000 1.136 256 F HN 0.059 nan 8.300 nan 0.000 0.452 257 N N 6.850 124.987 118.700 -0.939 0.000 2.354 257 N HA 0.452 5.190 4.740 -0.003 0.000 0.287 257 N C -2.158 172.575 175.510 -1.296 0.000 1.016 257 N CA -2.018 50.403 53.050 -1.049 0.000 0.871 257 N CB 2.188 40.291 38.487 -0.641 0.000 1.299 257 N HN 0.332 nan 8.380 nan 0.000 0.482 258 P HA -0.059 nan 4.420 nan 0.000 0.242 258 P C 0.583 177.707 177.300 -0.293 0.000 1.197 258 P CA 0.554 63.341 63.100 -0.521 0.000 0.765 258 P CB 0.349 31.984 31.700 -0.108 0.000 0.936 259 E N 1.537 121.544 120.200 -0.322 0.000 2.070 259 E HA -0.236 4.113 4.350 -0.003 0.000 0.197 259 E C 2.134 178.655 176.600 -0.132 0.000 1.004 259 E CA 1.373 57.663 56.400 -0.183 0.000 0.805 259 E CB -0.161 29.433 29.700 -0.176 0.000 0.744 259 E HN 0.105 nan 8.360 nan 0.000 0.451 260 K N 0.500 120.810 120.400 -0.150 0.000 2.002 260 K HA -0.158 4.160 4.320 -0.003 0.000 0.209 260 K C 2.330 178.880 176.600 -0.084 0.000 1.048 260 K CA 1.531 57.763 56.287 -0.092 0.000 0.930 260 K CB -0.296 32.158 32.500 -0.078 0.000 0.714 260 K HN 0.270 nan 8.250 nan 0.000 0.438 261 I N 0.996 121.491 120.570 -0.124 0.000 2.286 261 I HA -0.283 3.885 4.170 -0.003 0.000 0.248 261 I C 1.778 177.652 176.117 -0.405 0.000 1.115 261 I CA 1.453 62.597 61.300 -0.260 0.000 1.392 261 I CB 0.046 37.873 38.000 -0.288 0.000 1.065 261 I HN 0.215 nan 8.210 nan 0.000 0.418 262 K N 0.356 120.650 120.400 -0.178 0.000 2.097 262 K HA -0.186 4.133 4.320 -0.003 0.000 0.205 262 K C 1.935 178.558 176.600 0.039 0.000 1.050 262 K CA 1.483 57.767 56.287 -0.006 0.000 0.938 262 K CB -0.117 32.411 32.500 0.046 0.000 0.718 262 K HN 0.418 nan 8.250 nan 0.000 0.442 263 E N 0.994 121.195 120.200 0.001 0.000 2.077 263 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 263 E C 2.125 178.769 176.600 0.074 0.000 0.989 263 E CA 1.234 57.654 56.400 0.033 0.000 0.800 263 E CB 0.069 29.774 29.700 0.008 0.000 0.746 263 E HN 0.299 nan 8.360 nan 0.000 0.452 264 Q N -0.493 119.345 119.800 0.064 0.000 2.124 264 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 264 Q C 1.832 178.054 176.000 0.369 0.000 0.977 264 Q CA 1.149 57.062 55.803 0.184 0.000 0.850 264 Q CB -0.127 28.759 28.738 0.246 0.000 0.901 264 Q HN 0.348 nan 8.270 nan 0.000 0.429 265 Y N 1.386 121.818 120.300 0.221 0.000 2.256 265 Y HA -0.202 4.347 4.550 -0.002 0.000 0.288 265 Y C 1.926 177.905 175.900 0.133 0.000 1.155 265 Y CA 1.362 59.541 58.100 0.132 0.000 1.203 265 Y CB -0.184 38.253 38.460 -0.039 0.000 0.980 265 Y HN 0.175 nan 8.280 nan 0.000 0.530 266 K N -0.978 119.576 120.400 0.256 0.000 2.358 266 K HA 0.474 4.793 4.320 -0.003 0.000 0.197 266 K C 1.844 178.513 176.600 0.115 0.000 1.025 266 K CA 0.608 56.987 56.287 0.153 0.000 1.104 266 K CB 0.030 32.596 32.500 0.109 0.000 0.855 266 K HN -0.001 nan 8.250 nan 0.000 0.531 267 A N 1.628 124.529 122.820 0.134 0.000 1.908 267 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 267 A C 1.417 179.038 177.584 0.062 0.000 1.181 267 A CA 1.686 53.776 52.037 0.089 0.000 0.627 267 A CB -0.289 18.767 19.000 0.092 0.000 0.818 267 A HN 0.483 nan 8.150 nan 0.000 0.445 268 S N -1.746 114.000 115.700 0.077 0.000 2.566 268 S HA 0.564 5.032 4.470 -0.003 0.000 0.298 268 S C -2.187 172.388 174.600 -0.043 0.000 1.083 268 S CA -1.058 57.144 58.200 0.003 0.000 0.978 268 S CB 1.929 65.161 63.200 0.054 0.000 1.073 268 S HN 0.074 nan 8.310 nan 0.000 0.491 269 P HA 0.131 nan 4.420 nan 0.000 0.245 269 P C -0.315 176.914 177.300 -0.119 0.000 1.212 269 P CA 0.289 63.300 63.100 -0.149 0.000 0.774 269 P CB -0.430 31.171 31.700 -0.166 0.000 0.999 270 H N 0.217 119.341 119.070 0.090 0.000 2.690 270 H HA 0.204 4.759 4.556 -0.003 0.000 0.365 270 H C 0.638 176.034 175.328 0.112 0.000 1.142 270 H CA -0.405 55.700 56.048 0.093 0.000 1.417 270 H CB 0.533 30.354 29.762 0.099 0.000 1.446 270 H HN 0.033 nan 8.280 nan 0.000 0.599 271 E N 1.126 121.462 120.200 0.227 0.000 2.404 271 E HA -0.003 4.346 4.350 -0.003 0.000 0.261 271 E C -0.515 176.213 176.600 0.214 0.000 1.074 271 E CA -0.067 56.427 56.400 0.157 0.000 0.917 271 E CB 0.486 30.253 29.700 0.112 0.000 0.965 271 E HN 0.561 nan 8.360 nan 0.000 0.433 272 N N 1.493 120.283 118.700 0.151 0.000 2.421 272 N HA 0.304 5.042 4.740 -0.003 0.000 0.285 272 N C -1.381 174.268 175.510 0.232 0.000 1.027 272 N CA -0.433 52.749 53.050 0.221 0.000 0.918 272 N CB 0.894 39.359 38.487 -0.037 0.000 1.152 272 N HN 0.274 nan 8.380 nan 0.000 0.485 273 F N 3.155 123.247 119.950 0.238 0.000 2.482 273 F HA 0.580 5.106 4.527 -0.003 0.000 0.331 273 F C -1.152 174.823 175.800 0.292 0.000 1.115 273 F CA -0.883 57.234 58.000 0.195 0.000 0.955 273 F CB 0.771 39.889 39.000 0.197 0.000 1.136 273 F HN 0.323 nan 8.300 nan 0.000 0.452 274 I N 7.112 127.360 120.570 -0.538 0.000 2.339 274 I HA 0.225 4.393 4.170 -0.003 0.000 0.290 274 I C -0.958 174.714 176.117 -0.742 0.000 0.994 274 I CA -0.790 60.307 61.300 -0.338 0.000 1.191 274 I CB 1.311 39.252 38.000 -0.099 0.000 1.343 274 I HN 0.535 nan 8.210 nan 0.000 0.458 275 F N 7.587 127.323 119.950 -0.357 0.000 2.424 275 F HA 0.372 4.897 4.527 -0.003 0.000 0.356 275 F C 0.040 175.696 175.800 -0.240 0.000 1.110 275 F CA -0.536 57.384 58.000 -0.135 0.000 1.161 275 F CB 0.542 39.736 39.000 0.323 0.000 1.115 275 F HN 0.203 nan 8.300 nan 0.000 0.507 276 I N 6.699 126.851 120.570 -0.698 0.000 2.291 276 I HA 0.205 4.373 4.170 -0.003 0.000 0.292 276 I C 0.906 176.741 176.117 -0.471 0.000 1.064 276 I CA -0.127 60.813 61.300 -0.601 0.000 1.269 276 I CB -0.050 37.502 38.000 -0.746 0.000 1.418 276 I HN 0.658 nan 8.210 nan 0.000 0.485 277 G N 4.360 113.005 108.800 -0.259 0.000 2.537 277 G HA2 0.448 4.406 3.960 -0.003 0.000 0.273 277 G HA3 0.448 4.406 3.960 -0.003 0.000 0.273 277 G C -0.066 174.942 174.900 0.180 0.000 1.189 277 G CA -0.040 45.138 45.100 0.130 0.000 0.881 277 G HN 0.525 nan 8.290 nan 0.000 0.535 278 T N -1.184 113.569 114.554 0.333 0.000 2.718 278 T HA 0.557 4.905 4.350 -0.003 0.000 0.267 278 T C -0.095 174.752 174.700 0.245 0.000 0.957 278 T CA -0.595 61.666 62.100 0.269 0.000 1.025 278 T CB 1.182 70.169 68.868 0.199 0.000 1.355 278 T HN 0.829 nan 8.240 nan 0.000 0.572 279 N N -0.904 117.785 118.700 -0.018 0.000 2.619 279 N HA 0.344 5.082 4.740 -0.003 0.000 0.294 279 N C 0.945 176.459 175.510 0.006 0.000 1.279 279 N CA -0.092 52.869 53.050 -0.149 0.000 0.867 279 N CB 0.546 38.790 38.487 -0.405 0.000 1.329 279 N HN 0.456 nan 8.380 nan 0.000 0.557 280 S N -2.407 113.228 115.700 -0.109 0.000 2.500 280 S HA -0.014 4.454 4.470 -0.003 0.000 0.239 280 S C 1.754 176.389 174.600 0.057 0.000 0.989 280 S CA 0.641 58.889 58.200 0.080 0.000 0.951 280 S CB -1.306 61.904 63.200 0.016 0.000 0.759 280 S HN 0.768 nan 8.310 nan 0.000 0.523 281 G N 0.754 109.553 108.800 -0.002 0.000 2.470 281 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.220 281 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.220 281 G C 1.289 176.220 174.900 0.051 0.000 1.121 281 G CA 1.294 46.402 45.100 0.013 0.000 0.766 281 G HN 0.581 nan 8.290 nan 0.000 0.553 282 T N -0.777 113.821 114.554 0.074 0.000 3.058 282 T HA 0.599 4.947 4.350 -0.003 0.000 0.247 282 T C 0.517 175.298 174.700 0.134 0.000 0.987 282 T CA 0.766 62.929 62.100 0.106 0.000 1.062 282 T CB 0.580 69.514 68.868 0.109 0.000 1.048 282 T HN 0.465 nan 8.240 nan 0.000 0.468 283 A N 1.314 124.236 122.820 0.170 0.000 2.606 283 A HA 0.656 4.975 4.320 -0.003 0.000 0.293 283 A C -0.130 177.585 177.584 0.218 0.000 1.082 283 A CA -0.740 51.400 52.037 0.172 0.000 0.685 283 A CB 0.814 19.915 19.000 0.168 0.000 1.284 283 A HN 0.206 nan 8.150 nan 0.000 0.408 284 T N -0.942 113.678 114.554 0.111 0.000 2.849 284 T HA 0.561 4.909 4.350 -0.003 0.000 0.284 284 T C 1.396 175.937 174.700 -0.265 0.000 1.004 284 T CA 0.232 62.355 62.100 0.039 0.000 1.021 284 T CB 1.266 70.141 68.868 0.013 0.000 1.013 284 T HN 1.766 nan 8.240 nan 0.000 0.527 285 A N 0.376 122.823 122.820 -0.622 0.000 1.940 285 A HA -0.065 4.253 4.320 -0.003 0.000 0.219 285 A C 2.252 179.643 177.584 -0.321 0.000 1.176 285 A CA 1.915 53.510 52.037 -0.738 0.000 0.631 285 A CB -1.128 17.473 19.000 -0.665 0.000 0.814 285 A HN 0.944 nan 8.150 nan 0.000 0.446 286 E N 0.074 120.156 120.200 -0.197 0.000 2.106 286 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 286 E C 2.102 178.638 176.600 -0.106 0.000 0.984 286 E CA 1.576 57.901 56.400 -0.126 0.000 0.806 286 E CB -0.353 29.298 29.700 -0.082 0.000 0.750 286 E HN 0.718 nan 8.360 nan 0.000 0.458 287 Q N -0.250 119.496 119.800 -0.091 0.000 2.084 287 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 287 Q C 2.295 178.229 176.000 -0.110 0.000 0.978 287 Q CA 1.774 57.530 55.803 -0.077 0.000 0.844 287 Q CB -0.097 28.626 28.738 -0.025 0.000 0.898 287 Q HN 0.411 nan 8.270 nan 0.000 0.426 288 Q N 0.083 119.827 119.800 -0.092 0.000 2.123 288 Q HA -0.093 4.246 4.340 -0.003 0.000 0.199 288 Q C 2.059 177.928 176.000 -0.217 0.000 0.966 288 Q CA 0.892 56.651 55.803 -0.073 0.000 0.845 288 Q CB -0.000 28.776 28.738 0.064 0.000 0.907 288 Q HN 0.410 nan 8.270 nan 0.000 0.439 289 I N 1.161 121.631 120.570 -0.166 0.000 2.208 289 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 289 I C 1.514 177.626 176.117 -0.009 0.000 1.097 289 I CA 1.130 62.398 61.300 -0.053 0.000 1.363 289 I CB -0.240 37.725 38.000 -0.060 0.000 1.051 289 I HN 0.152 nan 8.210 nan 0.000 0.413 290 D N 0.913 121.262 120.400 -0.085 0.000 2.117 290 D HA -0.133 4.505 4.640 -0.003 0.000 0.197 290 D C 2.231 178.425 176.300 -0.178 0.000 0.987 290 D CA 1.286 55.228 54.000 -0.097 0.000 0.829 290 D CB -0.244 40.497 40.800 -0.098 0.000 0.961 290 D HN 0.315 nan 8.370 nan 0.000 0.460 291 I N 0.421 120.820 120.570 -0.284 0.000 2.163 291 I HA -0.273 3.895 4.170 -0.003 0.000 0.243 291 I C 2.386 178.316 176.117 -0.312 0.000 1.085 291 I CA 0.835 61.878 61.300 -0.429 0.000 1.347 291 I CB -0.171 37.515 38.000 -0.523 0.000 1.044 291 I HN -0.013 nan 8.210 nan 0.000 0.408 292 L N -0.212 120.798 121.223 -0.354 0.000 2.046 292 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 292 L C 2.634 179.279 176.870 -0.375 0.000 1.077 292 L CA 1.663 56.211 54.840 -0.486 0.000 0.747 292 L CB -0.870 40.573 42.059 -1.025 0.000 0.896 292 L HN 0.259 nan 8.230 nan 0.000 0.432 293 T N -1.132 113.317 114.554 -0.174 0.000 2.684 293 T HA -0.257 4.091 4.350 -0.003 0.000 0.267 293 T C 1.778 176.445 174.700 -0.054 0.000 1.036 293 T CA 1.701 63.821 62.100 0.034 0.000 1.148 293 T CB -0.173 68.743 68.868 0.079 0.000 0.863 293 T HN 0.231 nan 8.240 nan 0.000 0.436 294 E N 1.333 121.472 120.200 -0.102 0.000 2.058 294 E HA -0.061 4.287 4.350 -0.003 0.000 0.194 294 E C 2.237 178.766 176.600 -0.118 0.000 0.997 294 E CA 1.402 57.742 56.400 -0.101 0.000 0.801 294 E CB -0.605 29.028 29.700 -0.112 0.000 0.746 294 E HN 0.446 nan 8.360 nan 0.000 0.450 295 A N 0.455 123.170 122.820 -0.176 0.000 2.019 295 A HA -0.187 4.132 4.320 -0.003 0.000 0.219 295 A C 1.945 179.471 177.584 -0.097 0.000 1.164 295 A CA 1.633 53.573 52.037 -0.162 0.000 0.644 295 A CB -0.388 18.524 19.000 -0.147 0.000 0.805 295 A HN 0.180 nan 8.150 nan 0.000 0.449 296 K N -0.018 120.328 120.400 -0.090 0.000 2.432 296 K HA 0.012 4.331 4.320 -0.003 0.000 0.196 296 K C 0.141 176.715 176.600 -0.043 0.000 1.038 296 K CA 0.348 56.598 56.287 -0.062 0.000 0.986 296 K CB 0.047 32.525 32.500 -0.036 0.000 0.782 296 K HN 0.408 nan 8.250 nan 0.000 0.485 297 K N 1.237 121.611 120.400 -0.043 0.000 2.295 297 K HA 0.029 4.348 4.320 -0.003 0.000 0.270 297 K C -1.785 174.799 176.600 -0.027 0.000 1.011 297 K CA -1.355 54.913 56.287 -0.031 0.000 0.953 297 K CB 0.683 33.165 32.500 -0.030 0.000 0.956 297 K HN -0.131 nan 8.250 nan 0.000 0.477 298 P HA -0.074 nan 4.420 nan 0.000 0.230 298 P C -0.239 177.054 177.300 -0.012 0.000 1.168 298 P CA 1.084 64.175 63.100 -0.015 0.000 0.793 298 P CB 0.286 31.979 31.700 -0.013 0.000 0.851 299 D N -1.814 118.578 120.400 -0.013 0.000 2.650 299 D HA 0.078 4.716 4.640 -0.003 0.000 0.265 299 D C -0.045 176.248 176.300 -0.011 0.000 1.339 299 D CA -0.551 53.444 54.000 -0.010 0.000 0.816 299 D CB -0.560 40.234 40.800 -0.009 0.000 1.091 299 D HN -0.168 nan 8.370 nan 0.000 0.483 300 S N 1.871 117.563 115.700 -0.014 0.000 2.533 300 S HA 0.191 4.659 4.470 -0.003 0.000 0.282 300 S C -1.131 173.463 174.600 -0.009 0.000 1.304 300 S CA -0.855 57.336 58.200 -0.015 0.000 1.063 300 S CB 1.053 64.238 63.200 -0.025 0.000 0.881 300 S HN 0.035 nan 8.310 nan 0.000 0.493 301 P HA 0.050 nan 4.420 nan 0.000 0.229 301 P C 0.944 178.241 177.300 -0.006 0.000 1.160 301 P CA 0.772 63.869 63.100 -0.005 0.000 0.777 301 P CB 0.133 31.831 31.700 -0.003 0.000 0.814 302 I N -0.540 120.029 120.570 -0.002 0.000 2.522 302 I HA 0.039 4.207 4.170 -0.003 0.000 0.240 302 I C 1.396 177.502 176.117 -0.018 0.000 1.078 302 I CA 0.487 61.787 61.300 0.000 0.000 1.422 302 I CB -0.192 37.836 38.000 0.048 0.000 1.188 302 I HN -0.322 nan 8.210 nan 0.000 0.442 303 I N 2.400 122.958 120.570 -0.021 0.000 2.224 303 I HA 0.018 4.186 4.170 -0.003 0.000 0.293 303 I C 1.429 177.538 176.117 -0.014 0.000 1.155 303 I CA -0.076 61.191 61.300 -0.055 0.000 1.297 303 I CB 0.255 38.145 38.000 -0.183 0.000 1.487 303 I HN 0.328 nan 8.210 nan 0.000 0.564 304 T N 0.142 114.701 114.554 0.009 0.000 2.995 304 T HA -0.014 4.334 4.350 -0.003 0.000 0.269 304 T C 0.929 175.650 174.700 0.035 0.000 1.091 304 T CA 0.587 62.696 62.100 0.015 0.000 1.128 304 T CB -0.232 68.643 68.868 0.011 0.000 0.891 304 T HN 0.341 nan 8.240 nan 0.000 0.492 305 N N 2.792 121.537 118.700 0.075 0.000 2.767 305 N HA 0.304 5.042 4.740 -0.003 0.000 0.238 305 N C -0.650 174.920 175.510 0.100 0.000 1.083 305 N CA -0.010 53.098 53.050 0.096 0.000 0.964 305 N CB 1.201 39.773 38.487 0.143 0.000 1.252 305 N HN 0.268 nan 8.380 nan 0.000 0.512 306 S N 1.067 116.789 115.700 0.036 0.000 2.568 306 S HA 0.131 4.600 4.470 -0.003 0.000 0.282 306 S C 1.540 176.117 174.600 -0.038 0.000 1.338 306 S CA -0.466 57.733 58.200 -0.002 0.000 1.045 306 S CB 0.293 63.483 63.200 -0.016 0.000 0.873 306 S HN 0.533 nan 8.310 nan 0.000 0.516 307 I N 1.905 122.411 120.570 -0.107 0.000 3.904 307 I HA 0.226 4.395 4.170 -0.003 0.000 0.333 307 I C 0.703 176.741 176.117 -0.131 0.000 1.361 307 I CA -0.668 60.491 61.300 -0.236 0.000 1.116 307 I CB -0.353 37.301 38.000 -0.576 0.000 1.028 307 I HN 0.646 nan 8.210 nan 0.000 0.398 308 Q N 1.837 121.591 119.800 -0.078 0.000 2.286 308 Q HA 0.212 4.551 4.340 -0.003 0.000 0.290 308 Q C 0.937 176.903 176.000 -0.056 0.000 1.049 308 Q CA 0.684 56.453 55.803 -0.057 0.000 0.923 308 Q CB 0.564 29.277 28.738 -0.042 0.000 1.183 308 Q HN 0.560 nan 8.270 nan 0.000 0.383 309 G N 2.430 111.184 108.800 -0.076 0.000 2.179 309 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.260 309 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.260 309 G C -0.004 174.828 174.900 -0.113 0.000 0.977 309 G CA 0.257 45.279 45.100 -0.131 0.000 0.641 309 G HN 0.556 nan 8.290 nan 0.000 0.533 310 L N 0.855 122.070 121.223 -0.014 0.000 2.379 310 L HA 0.472 4.810 4.340 -0.003 0.000 0.269 310 L C -0.156 176.807 176.870 0.156 0.000 1.084 310 L CA -1.091 53.810 54.840 0.101 0.000 0.802 310 L CB 0.693 42.836 42.059 0.140 0.000 1.175 310 L HN -0.062 nan 8.230 nan 0.000 0.448 311 D N 2.459 123.025 120.400 0.276 0.000 2.343 311 D HA 0.302 4.940 4.640 -0.003 0.000 0.255 311 D C -0.486 176.061 176.300 0.411 0.000 1.187 311 D CA -0.122 54.062 54.000 0.305 0.000 0.875 311 D CB 1.274 42.318 40.800 0.408 0.000 1.136 311 D HN -0.007 nan 8.370 nan 0.000 0.469 312 L N 3.387 124.764 121.223 0.256 0.000 2.282 312 L HA 0.421 4.759 4.340 -0.003 0.000 0.288 312 L C -0.343 176.656 176.870 0.216 0.000 1.033 312 L CA -0.461 54.603 54.840 0.373 0.000 0.807 312 L CB 0.285 42.512 42.059 0.281 0.000 1.209 312 L HN 0.232 nan 8.230 nan 0.000 0.423 313 F N 3.307 123.446 119.950 0.314 0.000 2.508 313 F HA 0.452 4.977 4.527 -0.003 0.000 0.325 313 F C -0.306 175.685 175.800 0.320 0.000 1.090 313 F CA -0.635 57.523 58.000 0.263 0.000 0.945 313 F CB 1.897 41.026 39.000 0.215 0.000 1.156 313 F HN 0.234 nan 8.300 nan 0.000 0.463 314 F N 3.835 123.968 119.950 0.305 0.000 2.411 314 F HA 0.499 5.025 4.527 -0.003 0.000 0.352 314 F C -0.493 175.459 175.800 0.254 0.000 1.123 314 F CA -0.998 57.170 58.000 0.279 0.000 1.044 314 F CB 0.919 40.040 39.000 0.201 0.000 1.135 314 F HN 0.210 nan 8.300 nan 0.000 0.461 315 K N 5.288 125.484 120.400 -0.340 0.000 2.354 315 K HA 0.478 4.796 4.320 -0.003 0.000 0.257 315 K C -0.066 176.173 176.600 -0.602 0.000 1.062 315 K CA -0.405 55.709 56.287 -0.289 0.000 0.971 315 K CB 0.670 33.141 32.500 -0.049 0.000 1.305 315 K HN 0.740 nan 8.250 nan 0.000 0.449 316 G N 2.680 111.191 108.800 -0.482 0.000 2.544 316 G HA2 0.015 3.973 3.960 -0.003 0.000 0.242 316 G HA3 0.015 3.973 3.960 -0.003 0.000 0.242 316 G C -0.618 174.255 174.900 -0.045 0.000 1.247 316 G CA -0.349 44.645 45.100 -0.178 0.000 0.840 316 G HN 0.736 nan 8.290 nan 0.000 0.578 317 H N 2.446 121.504 119.070 -0.020 0.000 2.928 317 H HA 0.043 4.597 4.556 -0.003 0.000 0.338 317 H C -1.364 173.940 175.328 -0.040 0.000 1.047 317 H CA -1.165 54.866 56.048 -0.029 0.000 1.435 317 H CB 1.627 31.397 29.762 0.012 0.000 1.428 317 H HN 0.114 nan 8.280 nan 0.000 0.590 318 P HA -0.164 nan 4.420 nan 0.000 0.218 318 P C 1.275 178.612 177.300 0.062 0.000 1.146 318 P CA 1.975 65.031 63.100 -0.074 0.000 0.813 318 P CB 0.243 31.848 31.700 -0.157 0.000 0.778 319 S N -2.231 113.638 115.700 0.282 0.000 2.517 319 S HA 0.306 4.775 4.470 -0.003 0.000 0.214 319 S C 1.030 175.632 174.600 0.002 0.000 0.991 319 S CA -0.186 58.083 58.200 0.114 0.000 0.906 319 S CB -0.610 62.647 63.200 0.095 0.000 0.789 319 S HN 0.062 nan 8.310 nan 0.000 0.513 320 A N 1.919 124.747 122.820 0.014 0.000 2.425 320 A HA 0.513 4.831 4.320 -0.003 0.000 0.249 320 A C 1.117 178.647 177.584 -0.090 0.000 1.084 320 A CA 0.202 52.145 52.037 -0.156 0.000 0.781 320 A CB 0.210 19.163 19.000 -0.078 0.000 1.019 320 A HN 0.590 nan 8.150 nan 0.000 0.490 321 T N -1.751 112.687 114.554 -0.194 0.000 3.040 321 T HA 0.146 4.495 4.350 -0.003 0.000 0.266 321 T C 0.381 175.123 174.700 0.070 0.000 1.005 321 T CA 0.571 62.649 62.100 -0.037 0.000 0.906 321 T CB -0.252 68.591 68.868 -0.041 0.000 1.082 321 T HN 0.866 nan 8.240 nan 0.000 0.531 322 Y N 0.177 120.526 120.300 0.082 0.000 2.607 322 Y HA 0.567 5.115 4.550 -0.003 0.000 0.266 322 Y C 1.114 177.046 175.900 0.054 0.000 1.178 322 Y CA -2.482 55.653 58.100 0.059 0.000 1.226 322 Y CB -1.306 37.182 38.460 0.048 0.000 1.144 322 Y HN -0.036 nan 8.280 nan 0.000 0.528 323 N N 1.040 119.989 118.700 0.416 0.000 2.166 323 N HA -0.190 4.548 4.740 -0.003 0.000 0.186 323 N C 1.557 177.089 175.510 0.036 0.000 1.019 323 N CA 1.487 54.713 53.050 0.294 0.000 0.856 323 N CB -0.111 38.645 38.487 0.449 0.000 0.993 323 N HN 0.410 nan 8.380 nan 0.000 0.426 324 Q N 1.413 121.258 119.800 0.075 0.000 2.124 324 Q HA -0.070 4.268 4.340 -0.003 0.000 0.202 324 Q C 1.802 177.771 176.000 -0.052 0.000 0.977 324 Q CA 1.395 57.205 55.803 0.011 0.000 0.850 324 Q CB -0.164 28.598 28.738 0.040 0.000 0.901 324 Q HN 0.474 nan 8.270 nan 0.000 0.429 325 Q N -0.695 119.080 119.800 -0.041 0.000 2.124 325 Q HA -0.138 4.200 4.340 -0.003 0.000 0.202 325 Q C 1.996 177.894 176.000 -0.169 0.000 0.977 325 Q CA 1.492 57.242 55.803 -0.088 0.000 0.850 325 Q CB -0.112 28.584 28.738 -0.070 0.000 0.901 325 Q HN 0.462 nan 8.270 nan 0.000 0.429 326 I N 0.071 120.487 120.570 -0.258 0.000 2.233 326 I HA -0.224 3.944 4.170 -0.003 0.000 0.243 326 I C 2.122 178.015 176.117 -0.373 0.000 1.093 326 I CA 0.890 61.965 61.300 -0.375 0.000 1.380 326 I CB -0.170 37.464 38.000 -0.611 0.000 1.067 326 I HN 0.133 nan 8.210 nan 0.000 0.413 327 I N 0.840 121.158 120.570 -0.420 0.000 2.286 327 I HA -0.294 3.874 4.170 -0.003 0.000 0.248 327 I C 1.994 178.032 176.117 -0.131 0.000 1.115 327 I CA 1.354 62.496 61.300 -0.263 0.000 1.392 327 I CB -0.361 37.546 38.000 -0.155 0.000 1.065 327 I HN 0.250 nan 8.210 nan 0.000 0.418 328 D N 0.854 121.178 120.400 -0.127 0.000 2.091 328 D HA -0.074 4.564 4.640 -0.003 0.000 0.199 328 D C 2.307 178.526 176.300 -0.136 0.000 0.980 328 D CA 1.467 55.406 54.000 -0.102 0.000 0.831 328 D CB -0.276 40.472 40.800 -0.086 0.000 0.987 328 D HN 0.280 nan 8.370 nan 0.000 0.460 329 A N 0.398 123.108 122.820 -0.183 0.000 2.032 329 A HA -0.203 4.116 4.320 -0.003 0.000 0.221 329 A C 1.480 178.772 177.584 -0.487 0.000 1.165 329 A CA 1.511 53.364 52.037 -0.307 0.000 0.645 329 A CB -0.497 18.315 19.000 -0.313 0.000 0.807 329 A HN 0.356 nan 8.150 nan 0.000 0.453 330 H N -1.939 117.051 119.070 -0.132 0.000 2.923 330 H HA 0.113 4.667 4.556 -0.003 0.000 0.268 330 H C -0.258 175.027 175.328 -0.072 0.000 1.148 330 H CA -0.035 55.951 56.048 -0.104 0.000 1.146 330 H CB 0.260 29.949 29.762 -0.123 0.000 1.607 330 H HN 0.415 nan 8.280 nan 0.000 0.566 331 N N 1.342 120.039 118.700 -0.006 0.000 2.688 331 N HA -0.182 4.556 4.740 -0.003 0.000 0.258 331 N C -0.333 175.181 175.510 0.006 0.000 1.016 331 N CA 0.749 53.792 53.050 -0.010 0.000 0.747 331 N CB -1.241 37.237 38.487 -0.015 0.000 0.895 331 N HN 0.472 nan 8.380 nan 0.000 0.543 332 M N 0.313 119.921 119.600 0.014 0.000 2.478 332 M HA 0.414 4.892 4.480 -0.003 0.000 0.327 332 M C 0.698 176.991 176.300 -0.011 0.000 1.187 332 M CA -0.853 54.465 55.300 0.031 0.000 1.022 332 M CB 1.220 33.896 32.600 0.126 0.000 1.629 332 M HN -0.096 nan 8.290 nan 0.000 0.461 333 I N 1.742 122.232 120.570 -0.133 0.000 2.517 333 I HA 0.071 4.240 4.170 -0.003 0.000 0.285 333 I C 0.446 176.599 176.117 0.060 0.000 1.106 333 I CA 0.252 61.440 61.300 -0.186 0.000 1.402 333 I CB -0.278 37.316 38.000 -0.677 0.000 1.399 333 I HN 0.734 nan 8.210 nan 0.000 0.535 334 E N 6.992 127.266 120.200 0.123 0.000 2.290 334 E HA 0.293 4.641 4.350 -0.003 0.000 0.277 334 E C -0.815 175.934 176.600 0.248 0.000 1.035 334 E CA -0.470 56.071 56.400 0.236 0.000 0.873 334 E CB 0.759 30.580 29.700 0.202 0.000 1.029 334 E HN 0.455 nan 8.360 nan 0.000 0.419 335 I N 5.521 126.260 120.570 0.282 0.000 2.312 335 I HA 0.055 4.224 4.170 -0.003 0.000 0.290 335 I C -0.234 176.030 176.117 0.244 0.000 1.008 335 I CA -0.952 60.485 61.300 0.228 0.000 1.226 335 I CB 0.409 38.502 38.000 0.155 0.000 1.371 335 I HN 0.575 nan 8.210 nan 0.000 0.468 336 Y N 8.463 128.827 120.300 0.107 0.000 2.954 336 Y HA -0.213 4.336 4.550 -0.002 0.000 0.351 336 Y C 1.716 177.656 175.900 0.066 0.000 1.282 336 Y CA -0.086 58.070 58.100 0.093 0.000 1.614 336 Y CB 0.213 38.724 38.460 0.085 0.000 1.183 336 Y HN 0.729 nan 8.280 nan 0.000 0.566 337 N N 4.106 122.739 118.700 -0.111 0.000 2.223 337 N HA -0.201 4.538 4.740 -0.003 0.000 0.185 337 N C 0.957 176.257 175.510 -0.350 0.000 1.016 337 N CA 1.450 54.404 53.050 -0.161 0.000 0.863 337 N CB -0.058 38.425 38.487 -0.008 0.000 0.983 337 N HN 0.515 nan 8.380 nan 0.000 0.429 338 K N 0.808 120.764 120.400 -0.741 0.000 2.362 338 K HA 0.107 4.425 4.320 -0.003 0.000 0.200 338 K C 0.672 177.054 176.600 -0.364 0.000 1.046 338 K CA 0.025 55.964 56.287 -0.581 0.000 0.952 338 K CB -0.220 31.836 32.500 -0.740 0.000 0.753 338 K HN 0.387 nan 8.250 nan 0.000 0.466 339 I N 3.867 124.249 120.570 -0.313 0.000 2.581 339 I HA -0.001 4.167 4.170 -0.003 0.000 0.285 339 I C -2.179 173.808 176.117 -0.217 0.000 1.129 339 I CA -1.851 59.329 61.300 -0.200 0.000 1.397 339 I CB 0.172 38.056 38.000 -0.194 0.000 1.399 339 I HN -0.207 nan 8.210 nan 0.000 0.537 340 P HA -0.058 nan 4.420 nan 0.000 0.264 340 P C 0.453 177.652 177.300 -0.168 0.000 1.193 340 P CA 0.071 63.100 63.100 -0.119 0.000 0.763 340 P CB 0.374 32.058 31.700 -0.027 0.000 0.810 341 F N 3.137 122.925 119.950 -0.269 0.000 2.250 341 F HA -0.236 4.289 4.527 -0.003 0.000 0.301 341 F C 1.740 177.364 175.800 -0.293 0.000 1.077 341 F CA 1.667 59.484 58.000 -0.305 0.000 1.348 341 F CB -0.031 38.767 39.000 -0.336 0.000 1.040 341 F HN 0.340 nan 8.300 nan 0.000 0.509 342 E N 0.144 120.309 120.200 -0.057 0.000 2.204 342 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 342 E C 2.280 178.877 176.600 -0.005 0.000 0.990 342 E CA 1.116 57.478 56.400 -0.063 0.000 0.821 342 E CB -0.519 29.268 29.700 0.146 0.000 0.750 342 E HN 0.461 nan 8.360 nan 0.000 0.477 343 A N 0.579 123.341 122.820 -0.096 0.000 1.898 343 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 343 A C 2.120 179.551 177.584 -0.255 0.000 1.181 343 A CA 1.049 53.044 52.037 -0.070 0.000 0.620 343 A CB -0.595 18.219 19.000 -0.309 0.000 0.819 343 A HN 0.207 nan 8.150 nan 0.000 0.442 344 L N -0.605 120.287 121.223 -0.553 0.000 2.083 344 L HA -0.181 4.158 4.340 -0.003 0.000 0.209 344 L C 2.441 179.096 176.870 -0.358 0.000 1.083 344 L CA 1.230 55.768 54.840 -0.504 0.000 0.752 344 L CB -0.690 40.841 42.059 -0.880 0.000 0.899 344 L HN 0.362 nan 8.230 nan 0.000 0.433 345 I N -0.782 119.566 120.570 -0.370 0.000 2.202 345 I HA -0.298 3.871 4.170 -0.003 0.000 0.242 345 I C 2.601 178.636 176.117 -0.137 0.000 1.091 345 I CA 1.223 62.363 61.300 -0.265 0.000 1.368 345 I CB -0.193 37.542 38.000 -0.442 0.000 1.058 345 I HN 0.256 nan 8.210 nan 0.000 0.410 346 M N 0.905 120.459 119.600 -0.076 0.000 2.159 346 M HA -0.150 4.328 4.480 -0.003 0.000 0.263 346 M C 2.205 178.008 176.300 -0.829 0.000 1.063 346 M CA 2.049 57.195 55.300 -0.257 0.000 1.110 346 M CB -0.611 31.790 32.600 -0.333 0.000 1.374 346 M HN 0.354 nan 8.290 nan 0.000 0.411 347 T N -3.212 110.934 114.554 -0.680 0.000 3.194 347 T HA 0.075 4.424 4.350 -0.003 0.000 0.251 347 T C 0.634 175.169 174.700 -0.274 0.000 1.132 347 T CA 0.488 62.149 62.100 -0.730 0.000 1.028 347 T CB -0.436 68.411 68.868 -0.034 0.000 0.976 347 T HN 0.497 nan 8.240 nan 0.000 0.535 348 D N 0.984 121.258 120.400 -0.210 0.000 2.699 348 D HA -0.163 4.475 4.640 -0.003 0.000 0.239 348 D C 0.065 176.355 176.300 -0.016 0.000 1.136 348 D CA 0.791 54.744 54.000 -0.079 0.000 0.668 348 D CB -1.469 39.322 40.800 -0.016 0.000 1.060 348 D HN 0.772 nan 8.370 nan 0.000 0.429 349 A N 1.218 124.028 122.820 -0.017 0.000 3.215 349 A HA 0.465 4.783 4.320 -0.003 0.000 0.320 349 A C -0.140 177.505 177.584 0.103 0.000 1.084 349 A CA -0.523 51.581 52.037 0.111 0.000 0.969 349 A CB 0.261 19.331 19.000 0.117 0.000 1.064 349 A HN 0.171 nan 8.150 nan 0.000 0.513 350 L N 1.554 122.749 121.223 -0.047 0.000 2.344 350 L HA 0.585 4.923 4.340 -0.003 0.000 0.272 350 L C -1.892 174.715 176.870 -0.438 0.000 1.035 350 L CA -1.725 53.015 54.840 -0.166 0.000 0.807 350 L CB 1.015 42.989 42.059 -0.141 0.000 1.237 350 L HN 0.323 nan 8.230 nan 0.000 0.442 351 P HA 0.250 nan 4.420 nan 0.000 0.297 351 P C -0.197 176.925 177.300 -0.297 0.000 1.307 351 P CA -0.361 62.414 63.100 -0.543 0.000 0.773 351 P CB 1.543 33.063 31.700 -0.299 0.000 1.265 352 D N -1.242 119.038 120.400 -0.199 0.000 2.213 352 D HA 0.163 4.802 4.640 -0.003 0.000 0.205 352 D C 0.588 176.874 176.300 -0.022 0.000 0.961 352 D CA 1.010 54.959 54.000 -0.085 0.000 0.853 352 D CB 0.368 41.151 40.800 -0.028 0.000 0.967 352 D HN 0.433 nan 8.370 nan 0.000 0.496 353 A N 0.174 123.004 122.820 0.016 0.000 2.539 353 A HA 0.607 4.926 4.320 -0.003 0.000 0.296 353 A C -1.110 176.439 177.584 -0.058 0.000 1.073 353 A CA -0.488 51.600 52.037 0.085 0.000 0.700 353 A CB 2.220 21.390 19.000 0.283 0.000 1.296 353 A HN -0.077 nan 8.150 nan 0.000 0.405 354 V N -0.225 119.618 119.914 -0.119 0.000 3.049 354 V HA 0.922 5.040 4.120 -0.003 0.000 0.309 354 V C 0.347 176.269 176.094 -0.286 0.000 1.148 354 V CA 0.345 62.399 62.300 -0.410 0.000 0.990 354 V CB 2.468 34.097 31.823 -0.322 0.000 1.039 354 V HN 1.847 nan 8.190 nan 0.000 0.430 355 G N 0.294 108.785 108.800 -0.514 0.000 2.601 355 G HA2 0.814 4.772 3.960 -0.003 0.000 0.291 355 G HA3 0.814 4.772 3.960 -0.003 0.000 0.291 355 G C -0.400 174.158 174.900 -0.570 0.000 1.456 355 G CA 0.481 45.200 45.100 -0.635 0.000 0.804 355 G HN 1.563 nan 8.290 nan 0.000 0.499 356 G N -0.582 107.938 108.800 -0.467 0.000 2.384 356 G HA2 0.457 4.415 3.960 -0.003 0.000 0.150 356 G HA3 0.457 4.415 3.960 -0.003 0.000 0.150 356 G C -0.911 173.897 174.900 -0.154 0.000 1.269 356 G CA -0.318 44.369 45.100 -0.688 0.000 1.094 356 G HN 0.851 nan 8.290 nan 0.000 0.467 357 M N 1.508 121.013 119.600 -0.158 0.000 2.423 357 M HA 0.554 5.032 4.480 -0.003 0.000 0.335 357 M C 0.988 177.267 176.300 -0.035 0.000 1.177 357 M CA -0.553 54.733 55.300 -0.024 0.000 1.038 357 M CB 0.432 33.077 32.600 0.075 0.000 1.641 357 M HN 1.059 nan 8.290 nan 0.000 0.455 358 G N 1.307 109.946 108.800 -0.267 0.000 2.225 358 G HA2 0.271 4.230 3.960 -0.003 0.000 0.245 358 G HA3 0.271 4.230 3.960 -0.003 0.000 0.245 358 G C -0.193 174.790 174.900 0.139 0.000 1.249 358 G CA 0.104 45.077 45.100 -0.212 0.000 0.919 358 G HN 0.721 nan 8.290 nan 0.000 0.486 359 S N 0.675 116.554 115.700 0.297 0.000 2.552 359 S HA 0.394 4.862 4.470 -0.003 0.000 0.272 359 S C 1.141 175.924 174.600 0.306 0.000 1.150 359 S CA -0.041 58.301 58.200 0.236 0.000 0.849 359 S CB 1.114 64.350 63.200 0.060 0.000 1.113 359 S HN 0.507 nan 8.310 nan 0.000 0.458 360 S N 1.566 117.374 115.700 0.181 0.000 2.440 360 S HA -0.101 4.368 4.470 -0.003 0.000 0.238 360 S C 1.908 176.582 174.600 0.124 0.000 1.010 360 S CA 1.403 59.699 58.200 0.160 0.000 0.972 360 S CB -0.326 62.889 63.200 0.024 0.000 0.774 360 S HN 0.577 nan 8.310 nan 0.000 0.501 361 V N 1.089 120.930 119.914 -0.122 0.000 2.324 361 V HA -0.216 3.902 4.120 -0.003 0.000 0.250 361 V C 1.797 177.623 176.094 -0.448 0.000 1.060 361 V CA 1.780 63.819 62.300 -0.435 0.000 1.042 361 V CB -0.855 30.429 31.823 -0.899 0.000 0.650 361 V HN 0.485 nan 8.190 nan 0.000 0.450 362 F N -1.190 118.631 119.950 -0.215 0.000 2.451 362 F HA -0.038 4.487 4.527 -0.002 0.000 0.299 362 F C 1.925 177.558 175.800 -0.277 0.000 1.101 362 F CA 1.080 58.908 58.000 -0.287 0.000 1.436 362 F CB -0.728 38.086 39.000 -0.310 0.000 1.074 362 F HN 0.106 nan 8.300 nan 0.000 0.553 363 F N -0.291 119.619 119.950 -0.066 0.000 2.367 363 F HA -0.130 4.395 4.527 -0.003 0.000 0.298 363 F C 2.439 178.163 175.800 -0.127 0.000 1.094 363 F CA 1.222 59.154 58.000 -0.114 0.000 1.409 363 F CB -0.446 38.474 39.000 -0.133 0.000 1.064 363 F HN -0.072 nan 8.300 nan 0.000 0.528 364 S N -0.742 114.936 115.700 -0.036 0.000 2.511 364 S HA 0.149 4.618 4.470 -0.003 0.000 0.214 364 S C 0.458 174.767 174.600 -0.484 0.000 0.997 364 S CA -0.353 57.677 58.200 -0.284 0.000 0.908 364 S CB -0.447 62.453 63.200 -0.500 0.000 0.803 364 S HN 0.117 nan 8.310 nan 0.000 0.504 365 L N 3.975 125.010 121.223 -0.313 0.000 2.513 365 L HA 0.315 4.653 4.340 -0.003 0.000 0.272 365 L C -2.551 174.201 176.870 -0.196 0.000 1.187 365 L CA -1.464 53.220 54.840 -0.259 0.000 0.895 365 L CB -0.197 41.715 42.059 -0.245 0.000 1.147 365 L HN -0.018 nan 8.230 nan 0.000 0.483 366 P HA 0.059 nan 4.420 nan 0.000 0.266 366 P C 0.179 177.434 177.300 -0.074 0.000 1.195 366 P CA 0.228 63.269 63.100 -0.099 0.000 0.768 366 P CB 0.415 32.067 31.700 -0.080 0.000 0.838 367 N N 0.308 118.979 118.700 -0.049 0.000 2.247 367 N HA -0.202 4.536 4.740 -0.003 0.000 0.189 367 N C 1.328 176.814 175.510 -0.040 0.000 1.009 367 N CA 1.721 54.746 53.050 -0.042 0.000 0.872 367 N CB -0.236 38.236 38.487 -0.025 0.000 0.980 367 N HN 0.598 nan 8.380 nan 0.000 0.436 368 T N -2.383 112.147 114.554 -0.039 0.000 3.055 368 T HA 0.074 4.423 4.350 -0.003 0.000 0.265 368 T C 0.695 175.369 174.700 -0.043 0.000 1.111 368 T CA 0.050 62.129 62.100 -0.036 0.000 1.118 368 T CB -0.169 68.678 68.868 -0.035 0.000 0.909 368 T HN -0.174 nan 8.240 nan 0.000 0.501 369 V N 2.573 122.454 119.914 -0.054 0.000 2.455 369 V HA 0.240 4.358 4.120 -0.003 0.000 0.273 369 V C 0.468 176.538 176.094 -0.041 0.000 1.045 369 V CA -1.125 61.141 62.300 -0.057 0.000 0.976 369 V CB 0.831 32.609 31.823 -0.075 0.000 0.993 369 V HN 0.477 nan 8.190 nan 0.000 0.475 370 E N 4.574 124.760 120.200 -0.022 0.000 2.366 370 E HA -0.008 4.341 4.350 -0.003 0.000 0.266 370 E C -0.159 176.439 176.600 -0.004 0.000 1.015 370 E CA -0.291 56.106 56.400 -0.005 0.000 0.906 370 E CB 0.419 30.132 29.700 0.021 0.000 0.979 370 E HN 0.664 nan 8.360 nan 0.000 0.443 371 N N 4.625 123.311 118.700 -0.024 0.000 2.439 371 N HA 0.053 4.792 4.740 -0.003 0.000 0.249 371 N C 0.177 175.664 175.510 -0.039 0.000 1.003 371 N CA -0.057 52.962 53.050 -0.052 0.000 0.942 371 N CB 0.991 39.416 38.487 -0.104 0.000 1.115 371 N HN 0.468 nan 8.380 nan 0.000 0.505 372 K N 2.478 122.855 120.400 -0.037 0.000 2.137 372 K HA 0.068 4.387 4.320 -0.003 0.000 0.202 372 K C -0.227 176.463 176.600 0.150 0.000 1.052 372 K CA 0.925 57.247 56.287 0.058 0.000 0.961 372 K CB 0.120 32.708 32.500 0.147 0.000 0.741 372 K HN 0.610 nan 8.250 nan 0.000 0.452 373 F N -1.444 118.536 119.950 0.051 0.000 2.769 373 F HA 0.464 4.990 4.527 -0.003 0.000 0.313 373 F C -1.662 174.065 175.800 -0.122 0.000 1.146 373 F CA -1.538 56.448 58.000 -0.023 0.000 0.934 373 F CB 0.752 39.799 39.000 0.079 0.000 1.283 373 F HN -0.316 nan 8.300 nan 0.000 0.443 374 I N 2.344 122.896 120.570 -0.031 0.000 2.499 374 I HA 0.427 4.596 4.170 -0.003 0.000 0.288 374 I C -1.475 174.500 176.117 -0.237 0.000 1.048 374 I CA -0.533 60.601 61.300 -0.277 0.000 1.062 374 I CB 2.096 39.659 38.000 -0.729 0.000 1.238 374 I HN 0.529 nan 8.210 nan 0.000 0.426 375 F N 4.916 124.756 119.950 -0.183 0.000 2.404 375 F HA 0.499 5.025 4.527 -0.002 0.000 0.339 375 F C -0.425 175.186 175.800 -0.315 0.000 1.105 375 F CA -0.203 57.734 58.000 -0.104 0.000 1.087 375 F CB 1.108 40.143 39.000 0.058 0.000 1.143 375 F HN 0.254 nan 8.300 nan 0.000 0.491 376 Y N 1.682 122.077 120.300 0.159 0.000 2.446 376 Y HA 0.306 4.854 4.550 -0.003 0.000 0.345 376 Y C -0.144 175.835 175.900 0.132 0.000 0.984 376 Y CA -1.352 56.816 58.100 0.112 0.000 1.058 376 Y CB 1.592 40.067 38.460 0.026 0.000 1.220 376 Y HN 0.346 nan 8.280 nan 0.000 0.455 377 K N 2.344 122.905 120.400 0.268 0.000 2.310 377 K HA 0.382 4.700 4.320 -0.003 0.000 0.290 377 K C -0.861 175.838 176.600 0.164 0.000 1.077 377 K CA 0.164 56.566 56.287 0.192 0.000 0.922 377 K CB 0.584 33.176 32.500 0.154 0.000 1.057 377 K HN 0.657 nan 8.250 nan 0.000 0.479 378 S N 3.501 119.277 115.700 0.127 0.000 2.557 378 S HA 0.254 4.723 4.470 -0.003 0.000 0.291 378 S C -0.342 174.292 174.600 0.056 0.000 1.116 378 S CA -0.768 57.477 58.200 0.076 0.000 0.992 378 S CB 1.284 64.507 63.200 0.040 0.000 1.028 378 S HN 0.687 nan 8.310 nan 0.000 0.484 379 D N 2.102 122.528 120.400 0.043 0.000 2.392 379 D HA 0.135 4.773 4.640 -0.003 0.000 0.206 379 D C 0.591 176.905 176.300 0.024 0.000 1.046 379 D CA 0.457 54.479 54.000 0.036 0.000 0.865 379 D CB 0.730 41.553 40.800 0.039 0.000 0.969 379 D HN 0.462 nan 8.370 nan 0.000 0.509 380 T N 0.729 115.292 114.554 0.015 0.000 2.952 380 T HA 0.293 4.642 4.350 -0.003 0.000 0.286 380 T C -0.841 173.855 174.700 -0.007 0.000 1.024 380 T CA -0.801 61.303 62.100 0.005 0.000 1.029 380 T CB 1.327 70.197 68.868 0.004 0.000 1.094 380 T HN -0.137 nan 8.240 nan 0.000 0.515 381 D N 1.345 121.738 120.400 -0.011 0.000 2.384 381 D HA 0.120 4.758 4.640 -0.003 0.000 0.244 381 D C 1.738 178.008 176.300 -0.050 0.000 1.251 381 D CA -0.370 53.616 54.000 -0.024 0.000 0.961 381 D CB 0.178 40.967 40.800 -0.019 0.000 1.116 381 D HN 0.592 nan 8.370 nan 0.000 0.484 382 I N -2.309 118.218 120.570 -0.071 0.000 2.454 382 I HA -0.207 3.961 4.170 -0.003 0.000 0.254 382 I C 1.618 177.665 176.117 -0.117 0.000 1.156 382 I CA 1.063 62.289 61.300 -0.123 0.000 1.433 382 I CB -0.536 37.377 38.000 -0.144 0.000 1.082 382 I HN 0.330 nan 8.210 nan 0.000 0.432 383 E N 1.947 122.106 120.200 -0.067 0.000 2.204 383 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 383 E C 0.760 177.354 176.600 -0.011 0.000 0.989 383 E CA 1.457 57.834 56.400 -0.038 0.000 0.824 383 E CB -0.826 28.866 29.700 -0.014 0.000 0.756 383 E HN 0.713 nan 8.360 nan 0.000 0.477 384 N N 0.813 119.502 118.700 -0.019 0.000 2.230 384 N HA 0.005 4.744 4.740 -0.003 0.000 0.202 384 N C -0.225 175.277 175.510 -0.013 0.000 1.119 384 N CA -0.126 52.931 53.050 0.012 0.000 0.851 384 N CB 0.325 38.820 38.487 0.014 0.000 0.990 384 N HN 0.018 nan 8.380 nan 0.000 0.497 385 N N 1.227 119.874 118.700 -0.089 0.000 2.462 385 N HA 0.218 4.957 4.740 -0.003 0.000 0.242 385 N C 0.645 176.008 175.510 -0.245 0.000 1.010 385 N CA -0.097 52.873 53.050 -0.134 0.000 0.939 385 N CB 1.182 39.562 38.487 -0.178 0.000 1.127 385 N HN 0.104 nan 8.380 nan 0.000 0.509 386 A N 4.176 126.888 122.820 -0.181 0.000 1.908 386 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 386 A C 1.934 179.310 177.584 -0.346 0.000 1.181 386 A CA 1.059 52.894 52.037 -0.337 0.000 0.627 386 A CB -0.465 18.559 19.000 0.040 0.000 0.818 386 A HN 0.661 nan 8.150 nan 0.000 0.445 387 L N 0.019 121.152 121.223 -0.150 0.000 1.989 387 L HA -0.153 4.185 4.340 -0.003 0.000 0.211 387 L C 2.311 179.068 176.870 -0.188 0.000 1.071 387 L CA 1.947 56.759 54.840 -0.047 0.000 0.749 387 L CB -0.439 41.663 42.059 0.072 0.000 0.890 387 L HN 0.464 nan 8.230 nan 0.000 0.431 388 I N -0.958 119.351 120.570 -0.435 0.000 2.179 388 I HA -0.298 3.871 4.170 -0.003 0.000 0.242 388 I C 2.533 178.413 176.117 -0.396 0.000 1.088 388 I CA 1.047 61.975 61.300 -0.620 0.000 1.357 388 I CB -0.499 37.051 38.000 -0.750 0.000 1.051 388 I HN 0.376 nan 8.210 nan 0.000 0.409 389 Q N 0.090 119.625 119.800 -0.441 0.000 2.084 389 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 389 Q C 2.445 178.244 176.000 -0.335 0.000 0.978 389 Q CA 1.367 56.911 55.803 -0.432 0.000 0.844 389 Q CB -0.785 27.541 28.738 -0.687 0.000 0.898 389 Q HN 0.421 nan 8.270 nan 0.000 0.426 390 V N 0.768 120.459 119.914 -0.371 0.000 2.515 390 V HA -0.229 3.889 4.120 -0.003 0.000 0.250 390 V C 2.114 178.172 176.094 -0.059 0.000 1.058 390 V CA 1.330 63.592 62.300 -0.063 0.000 1.064 390 V CB -0.243 31.655 31.823 0.125 0.000 0.675 390 V HN 0.329 nan 8.190 nan 0.000 0.461 391 M N -0.977 118.544 119.600 -0.132 0.000 2.200 391 M HA -0.090 4.388 4.480 -0.003 0.000 0.265 391 M C 2.021 178.205 176.300 -0.193 0.000 1.066 391 M CA 1.929 57.090 55.300 -0.231 0.000 1.127 391 M CB -0.369 32.103 32.600 -0.213 0.000 1.379 391 M HN 0.281 nan 8.290 nan 0.000 0.420 392 I N 0.030 120.505 120.570 -0.158 0.000 2.179 392 I HA -0.263 3.905 4.170 -0.003 0.000 0.242 392 I C 2.479 178.545 176.117 -0.084 0.000 1.088 392 I CA 1.289 62.517 61.300 -0.121 0.000 1.357 392 I CB -0.401 37.531 38.000 -0.113 0.000 1.051 392 I HN 0.248 nan 8.210 nan 0.000 0.409 393 E N 1.323 121.489 120.200 -0.057 0.000 2.160 393 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 393 E C 1.931 178.515 176.600 -0.026 0.000 0.991 393 E CA 1.329 57.722 56.400 -0.012 0.000 0.810 393 E CB -0.227 29.504 29.700 0.051 0.000 0.742 393 E HN 0.448 nan 8.360 nan 0.000 0.466 394 L N 0.106 121.291 121.223 -0.063 0.000 2.599 394 L HA 0.120 4.459 4.340 -0.003 0.000 0.230 394 L C -0.093 176.712 176.870 -0.108 0.000 1.141 394 L CA 0.377 55.164 54.840 -0.088 0.000 0.877 394 L CB -0.565 41.405 42.059 -0.149 0.000 1.009 394 L HN 0.173 nan 8.230 nan 0.000 0.447 395 N N -1.131 117.507 118.700 -0.103 0.000 2.725 395 N HA -0.253 4.485 4.740 -0.003 0.000 0.249 395 N C 0.834 176.266 175.510 -0.130 0.000 1.103 395 N CA 0.520 53.511 53.050 -0.097 0.000 0.707 395 N CB -1.444 37.004 38.487 -0.064 0.000 1.043 395 N HN 0.350 nan 8.380 nan 0.000 0.553 396 I N -1.163 119.292 120.570 -0.191 0.000 2.353 396 I HA -0.036 4.132 4.170 -0.003 0.000 0.248 396 I C 0.917 176.906 176.117 -0.213 0.000 1.119 396 I CA 0.886 62.045 61.300 -0.234 0.000 1.417 396 I CB 0.191 37.959 38.000 -0.387 0.000 1.078 396 I HN 0.187 nan 8.210 nan 0.000 0.421 397 V N 0.974 120.770 119.914 -0.198 0.000 2.808 397 V HA 0.369 4.487 4.120 -0.003 0.000 0.308 397 V C -1.088 174.936 176.094 -0.118 0.000 1.099 397 V CA -0.899 61.297 62.300 -0.174 0.000 0.920 397 V CB 2.023 33.719 31.823 -0.211 0.000 1.014 397 V HN 0.105 nan 8.190 nan 0.000 0.425 398 N N 4.002 122.650 118.700 -0.088 0.000 2.518 398 N HA 0.231 4.970 4.740 -0.003 0.000 0.266 398 N C 0.962 176.434 175.510 -0.064 0.000 1.196 398 N CA 0.056 53.068 53.050 -0.065 0.000 0.947 398 N CB 0.955 39.415 38.487 -0.045 0.000 1.098 398 N HN 0.755 nan 8.380 nan 0.000 0.450 399 R N 2.203 122.666 120.500 -0.062 0.000 2.117 399 R HA -0.164 4.175 4.340 -0.003 0.000 0.243 399 R C 0.624 176.890 176.300 -0.057 0.000 1.143 399 R CA 1.764 57.825 56.100 -0.065 0.000 0.968 399 R CB -0.025 30.240 30.300 -0.058 0.000 0.863 399 R HN 0.518 nan 8.270 nan 0.000 0.444 400 N N 0.031 118.704 118.700 -0.044 0.000 2.512 400 N HA -0.076 4.662 4.740 -0.003 0.000 0.183 400 N C -0.001 175.488 175.510 -0.036 0.000 1.073 400 N CA 0.975 54.002 53.050 -0.037 0.000 0.911 400 N CB 0.309 38.780 38.487 -0.026 0.000 0.964 400 N HN 0.238 nan 8.380 nan 0.000 0.447 401 D N -0.639 119.740 120.400 -0.035 0.000 2.395 401 D HA 0.089 4.727 4.640 -0.003 0.000 0.213 401 D C -0.400 175.873 176.300 -0.045 0.000 1.110 401 D CA 0.099 54.090 54.000 -0.016 0.000 0.835 401 D CB 0.628 41.431 40.800 0.004 0.000 0.965 401 D HN -0.064 nan 8.370 nan 0.000 0.505 402 V N 2.556 122.434 119.914 -0.059 0.000 2.455 402 V HA 0.115 4.234 4.120 -0.003 0.000 0.273 402 V C 0.358 176.371 176.094 -0.135 0.000 1.045 402 V CA 0.027 62.308 62.300 -0.031 0.000 0.976 402 V CB 0.932 32.731 31.823 -0.041 0.000 0.993 402 V HN -0.113 nan 8.190 nan 0.000 0.475 403 K N 5.555 125.789 120.400 -0.278 0.000 2.328 403 K HA 0.667 4.986 4.320 -0.003 0.000 0.246 403 K C -0.947 175.456 176.600 -0.328 0.000 0.955 403 K CA -0.691 55.262 56.287 -0.556 0.000 0.817 403 K CB 2.709 34.295 32.500 -1.523 0.000 1.208 403 K HN 0.407 nan 8.250 nan 0.000 0.432 404 L N 2.592 123.734 121.223 -0.135 0.000 2.331 404 L HA 0.418 4.757 4.340 -0.003 0.000 0.275 404 L C 1.752 178.801 176.870 0.299 0.000 1.022 404 L CA -0.679 54.224 54.840 0.105 0.000 0.812 404 L CB 1.080 43.185 42.059 0.076 0.000 1.257 404 L HN 0.532 nan 8.230 nan 0.000 0.435 405 I N 0.531 121.319 120.570 0.362 0.000 2.423 405 I HA -0.263 3.906 4.170 -0.003 0.000 0.254 405 I C 2.199 178.438 176.117 0.204 0.000 1.151 405 I CA 1.028 62.525 61.300 0.327 0.000 1.421 405 I CB -0.013 38.114 38.000 0.213 0.000 1.079 405 I HN 0.705 nan 8.210 nan 0.000 0.431 406 S N 0.406 116.199 115.700 0.156 0.000 2.419 406 S HA -0.197 4.272 4.470 -0.003 0.000 0.235 406 S C 1.485 176.144 174.600 0.099 0.000 1.019 406 S CA 1.280 59.542 58.200 0.103 0.000 0.982 406 S CB -0.341 62.904 63.200 0.076 0.000 0.789 406 S HN 0.463 nan 8.310 nan 0.000 0.490 407 D N 1.406 121.884 120.400 0.130 0.000 2.263 407 D HA -0.036 4.603 4.640 -0.003 0.000 0.208 407 D C 0.400 176.768 176.300 0.112 0.000 0.971 407 D CA 0.529 54.595 54.000 0.110 0.000 0.867 407 D CB -0.343 40.521 40.800 0.105 0.000 0.929 407 D HN 0.372 nan 8.370 nan 0.000 0.492 408 L N 2.056 123.358 121.223 0.131 0.000 2.451 408 L HA 0.046 4.384 4.340 -0.003 0.000 0.272 408 L C 1.010 177.905 176.870 0.042 0.000 1.258 408 L CA -0.275 54.607 54.840 0.070 0.000 1.132 408 L CB -0.796 41.283 42.059 0.033 0.000 1.361 408 L HN 0.020 nan 8.230 nan 0.000 0.438 409 Q N 0.000 119.821 119.800 0.035 0.000 2.315 409 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 409 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 409 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 409 Q HN 0.000 nan 8.270 nan 0.000 0.481