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 3kb9_1_A DATA FIRST_RESID 16 DATA SEQUENCE AVPPSLRLPV IEAAFPRQLH PYWPKLQETT RTWLLEKRLM PADKVEEYAD DATA SEQUENCE GLCYTDLMAG YYLGAPDEVL QAIADYSAWF FVWDDRHDRD IVHGRAGAWR DATA SEQUENCE RLRGLLHTAL DSPGDHLHHE DTLVAGFADS VRRLYAFLPA TWNARFARHF DATA SEQUENCE HTVIEAYDRE FHNRTRGIVP GVEEYLELRR LTFAHWIWTD LLEPSSGCEL DATA SEQUENCE PDAVRKHPAY RRAALLSQEF AAWYNDLCSL PKEIAGDEVH NLGISLITHH DATA SEQUENCE SLTLEEAIGE VRRRVEECIT EFLAVERDAL RFADELADGT VRGKELSGAV DATA SEQUENCE RANVGNMRNW FSSVYWFHHE SGRYMVDSWD DRSTPPYVNN 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.563 177.584 -0.034 0.000 1.274 16 A CA 0.000 52.055 52.037 0.031 0.000 0.836 16 A CB 0.000 19.008 19.000 0.013 0.000 0.831 17 V N 3.693 123.551 119.914 -0.094 0.000 2.572 17 V HA 0.239 4.317 4.120 -0.070 0.000 0.291 17 V C -1.856 174.127 176.094 -0.185 0.000 1.039 17 V CA -0.746 61.365 62.300 -0.315 0.000 1.055 17 V CB 0.814 32.307 31.823 -0.549 0.000 0.969 17 V HN 0.769 nan 8.190 nan 0.000 0.482 18 P HA 0.071 nan 4.420 nan 0.000 0.264 18 P C -2.030 175.226 177.300 -0.074 0.000 1.183 18 P CA -0.824 62.218 63.100 -0.097 0.000 0.763 18 P CB 0.042 31.689 31.700 -0.088 0.000 0.807 19 P HA -0.217 nan 4.420 nan 0.000 0.216 19 P C 1.384 178.672 177.300 -0.020 0.000 1.150 19 P CA 1.793 64.877 63.100 -0.026 0.000 0.843 19 P CB -0.321 31.366 31.700 -0.021 0.000 0.787 20 S N -1.556 114.124 115.700 -0.033 0.000 2.469 20 S HA -0.057 4.371 4.470 -0.070 0.000 0.238 20 S C 1.565 176.154 174.600 -0.019 0.000 0.998 20 S CA 0.987 59.167 58.200 -0.033 0.000 0.957 20 S CB -1.162 62.005 63.200 -0.056 0.000 0.764 20 S HN 0.138 nan 8.310 nan 0.000 0.514 21 L N -0.384 120.835 121.223 -0.007 0.000 2.781 21 L HA 0.364 4.662 4.340 -0.070 0.000 0.245 21 L C 1.230 178.212 176.870 0.186 0.000 1.118 21 L CA -0.383 54.493 54.840 0.059 0.000 0.918 21 L CB 0.059 42.126 42.059 0.013 0.000 1.246 21 L HN 0.142 nan 8.230 nan 0.000 0.526 22 R N 1.961 122.511 120.500 0.085 0.000 2.491 22 R HA 0.356 4.654 4.340 -0.070 0.000 0.283 22 R C -1.008 175.379 176.300 0.145 0.000 1.072 22 R CA -0.040 56.132 56.100 0.120 0.000 1.048 22 R CB 0.575 30.895 30.300 0.035 0.000 0.983 22 R HN 0.141 nan 8.270 nan 0.000 0.450 23 L N 7.645 128.943 121.223 0.126 0.000 2.417 23 L HA 0.312 4.610 4.340 -0.070 0.000 0.259 23 L C -1.873 174.889 176.870 -0.179 0.000 1.023 23 L CA -1.903 52.895 54.840 -0.069 0.000 0.901 23 L CB 2.093 44.041 42.059 -0.186 0.000 1.227 23 L HN 0.500 nan 8.230 nan 0.000 0.454 24 P HA -0.132 nan 4.420 nan 0.000 0.219 24 P C 1.738 178.999 177.300 -0.065 0.000 1.146 24 P CA 0.794 63.866 63.100 -0.048 0.000 0.808 24 P CB 0.426 32.122 31.700 -0.007 0.000 0.779 25 V N -0.233 119.634 119.914 -0.079 0.000 2.343 25 V HA -0.210 3.868 4.120 -0.070 0.000 0.247 25 V C 2.302 178.364 176.094 -0.053 0.000 1.051 25 V CA 1.478 63.752 62.300 -0.042 0.000 1.036 25 V CB -1.020 30.785 31.823 -0.029 0.000 0.654 25 V HN 0.051 nan 8.190 nan 0.000 0.451 26 I N 0.193 120.590 120.570 -0.288 0.000 2.226 26 I HA -0.195 3.933 4.170 -0.070 0.000 0.245 26 I C 2.497 178.511 176.117 -0.171 0.000 1.100 26 I CA 1.550 62.603 61.300 -0.412 0.000 1.374 26 I CB -1.248 36.162 38.000 -0.983 0.000 1.057 26 I HN 0.462 nan 8.210 nan 0.000 0.413 27 E N 0.787 120.869 120.200 -0.197 0.000 2.110 27 E HA -0.144 4.164 4.350 -0.070 0.000 0.193 27 E C 2.270 178.947 176.600 0.130 0.000 0.988 27 E CA 1.405 57.855 56.400 0.084 0.000 0.804 27 E CB -0.043 29.735 29.700 0.130 0.000 0.745 27 E HN 0.499 nan 8.360 nan 0.000 0.458 28 A N 0.709 123.569 122.820 0.066 0.000 1.911 28 A HA 0.250 4.528 4.320 -0.070 0.000 0.212 28 A C 2.108 179.718 177.584 0.044 0.000 1.189 28 A CA 1.010 53.080 52.037 0.056 0.000 0.639 28 A CB 0.084 19.102 19.000 0.031 0.000 0.839 28 A HN 0.229 nan 8.150 nan 0.000 0.449 29 A N -2.162 120.697 122.820 0.064 0.000 2.343 29 A HA 0.558 4.836 4.320 -0.070 0.000 0.223 29 A C 0.095 177.562 177.584 -0.194 0.000 1.214 29 A CA -0.098 51.917 52.037 -0.037 0.000 0.900 29 A CB -0.036 18.941 19.000 -0.037 0.000 0.942 29 A HN 0.328 nan 8.150 nan 0.000 0.507 30 F N 1.417 121.314 119.950 -0.088 0.000 2.531 30 F HA 0.312 4.797 4.527 -0.070 0.000 0.333 30 F C -2.483 173.331 175.800 0.023 0.000 1.292 30 F CA -2.327 55.629 58.000 -0.073 0.000 1.184 30 F CB 1.239 40.141 39.000 -0.164 0.000 1.426 30 F HN -0.003 nan 8.300 nan 0.000 0.559 31 P HA 0.074 nan 4.420 nan 0.000 0.268 31 P C -0.080 177.302 177.300 0.137 0.000 1.204 31 P CA -0.049 63.118 63.100 0.111 0.000 0.768 31 P CB 0.668 32.393 31.700 0.041 0.000 0.842 32 R N 2.208 122.785 120.500 0.130 0.000 2.643 32 R HA 0.178 4.476 4.340 -0.070 0.000 0.270 32 R C 0.542 176.887 176.300 0.075 0.000 1.061 32 R CA 0.141 56.312 56.100 0.118 0.000 1.107 32 R CB 0.229 30.529 30.300 0.001 0.000 0.999 32 R HN 0.537 nan 8.270 nan 0.000 0.460 33 Q N 1.332 121.193 119.800 0.102 0.000 2.413 33 Q HA 0.502 4.800 4.340 -0.070 0.000 0.276 33 Q C -1.456 174.598 176.000 0.091 0.000 1.099 33 Q CA -1.097 54.757 55.803 0.085 0.000 0.814 33 Q CB 2.488 31.288 28.738 0.104 0.000 1.379 33 Q HN 0.213 nan 8.270 nan 0.000 0.436 34 L N 1.379 122.650 121.223 0.080 0.000 2.409 34 L HA 0.332 4.630 4.340 -0.070 0.000 0.272 34 L C -0.970 176.014 176.870 0.190 0.000 0.980 34 L CA -0.450 54.453 54.840 0.105 0.000 0.826 34 L CB 1.491 43.557 42.059 0.011 0.000 1.268 34 L HN 0.654 nan 8.230 nan 0.000 0.407 35 H N 6.458 125.632 119.070 0.173 0.000 2.815 35 H HA 0.215 4.729 4.556 -0.069 0.000 0.350 35 H C -1.862 173.609 175.328 0.238 0.000 1.080 35 H CA -1.070 55.100 56.048 0.203 0.000 1.433 35 H CB 1.607 31.518 29.762 0.248 0.000 1.432 35 H HN 0.508 nan 8.280 nan 0.000 0.592 36 P HA -0.158 nan 4.420 nan 0.000 0.226 36 P C 1.049 178.604 177.300 0.424 0.000 1.153 36 P CA 0.883 64.149 63.100 0.275 0.000 0.777 36 P CB -0.122 31.651 31.700 0.120 0.000 0.794 37 Y N -0.988 119.638 120.300 0.543 0.000 2.583 37 Y HA 0.009 4.516 4.550 -0.071 0.000 0.293 37 Y C 2.140 178.143 175.900 0.170 0.000 1.157 37 Y CA -0.366 57.897 58.100 0.271 0.000 1.315 37 Y CB -0.759 37.795 38.460 0.156 0.000 1.021 37 Y HN -0.133 nan 8.280 nan 0.000 0.536 38 W N 2.354 123.715 121.300 0.102 0.000 2.318 38 W HA -0.177 4.440 4.660 -0.071 0.000 0.313 38 W C -0.971 175.488 176.519 -0.100 0.000 1.221 38 W CA 2.031 59.377 57.345 0.000 0.000 1.266 38 W CB -1.405 28.107 29.460 0.087 0.000 1.150 38 W HN 0.070 nan 8.180 nan 0.000 0.496 39 P HA -0.214 nan 4.420 nan 0.000 0.217 39 P C 1.350 178.266 177.300 -0.640 0.000 1.150 39 P CA 2.345 65.036 63.100 -0.681 0.000 0.832 39 P CB -0.166 31.409 31.700 -0.209 0.000 0.787 40 K N -0.167 119.888 120.400 -0.575 0.000 2.057 40 K HA -0.103 4.175 4.320 -0.070 0.000 0.206 40 K C 1.904 178.082 176.600 -0.705 0.000 1.050 40 K CA 1.007 56.936 56.287 -0.596 0.000 0.935 40 K CB -1.370 30.735 32.500 -0.659 0.000 0.715 40 K HN -0.069 nan 8.250 nan 0.000 0.439 41 L N 1.374 122.018 121.223 -0.965 0.000 2.013 41 L HA -0.228 4.070 4.340 -0.070 0.000 0.212 41 L C 2.487 179.136 176.870 -0.368 0.000 1.073 41 L CA 2.026 56.529 54.840 -0.561 0.000 0.753 41 L CB -0.684 41.175 42.059 -0.332 0.000 0.890 41 L HN 0.451 nan 8.230 nan 0.000 0.432 42 Q N -0.880 118.559 119.800 -0.601 0.000 2.061 42 Q HA -0.311 3.987 4.340 -0.070 0.000 0.204 42 Q C 2.195 178.060 176.000 -0.226 0.000 0.984 42 Q CA 2.259 57.803 55.803 -0.431 0.000 0.846 42 Q CB -0.097 28.188 28.738 -0.756 0.000 0.902 42 Q HN 0.590 nan 8.270 nan 0.000 0.421 43 E N -0.776 119.265 120.200 -0.265 0.000 2.072 43 E HA -0.117 4.191 4.350 -0.070 0.000 0.191 43 E C 1.837 178.404 176.600 -0.054 0.000 0.985 43 E CA 1.846 58.164 56.400 -0.137 0.000 0.801 43 E CB -0.016 29.596 29.700 -0.146 0.000 0.750 43 E HN 0.351 nan 8.360 nan 0.000 0.452 44 T N -0.642 113.869 114.554 -0.072 0.000 2.821 44 T HA -0.095 4.213 4.350 -0.070 0.000 0.267 44 T C 1.797 176.560 174.700 0.105 0.000 1.046 44 T CA 1.604 63.716 62.100 0.019 0.000 1.139 44 T CB -0.409 68.466 68.868 0.013 0.000 0.871 44 T HN 0.193 nan 8.240 nan 0.000 0.454 45 T N 1.477 116.083 114.554 0.086 0.000 2.857 45 T HA -0.015 4.293 4.350 -0.070 0.000 0.266 45 T C 2.036 176.903 174.700 0.278 0.000 1.048 45 T CA 0.737 62.956 62.100 0.199 0.000 1.139 45 T CB -0.102 68.870 68.868 0.174 0.000 0.874 45 T HN 0.272 nan 8.240 nan 0.000 0.455 46 R N 0.618 121.217 120.500 0.165 0.000 2.083 46 R HA -0.132 4.166 4.340 -0.070 0.000 0.237 46 R C 2.399 178.795 176.300 0.159 0.000 1.137 46 R CA 1.812 58.000 56.100 0.147 0.000 0.951 46 R CB -0.585 29.757 30.300 0.069 0.000 0.851 46 R HN 0.274 nan 8.270 nan 0.000 0.434 47 T N -0.330 114.311 114.554 0.145 0.000 2.788 47 T HA -0.197 4.111 4.350 -0.070 0.000 0.268 47 T C 1.030 175.852 174.700 0.203 0.000 1.044 47 T CA 1.505 63.688 62.100 0.138 0.000 1.139 47 T CB -0.330 68.606 68.868 0.113 0.000 0.867 47 T HN 0.518 nan 8.240 nan 0.000 0.454 48 W N 1.506 122.849 121.300 0.071 0.000 2.381 48 W HA 0.048 4.661 4.660 -0.079 0.000 0.301 48 W C 1.727 178.311 176.519 0.109 0.000 1.205 48 W CA 0.629 58.026 57.345 0.087 0.000 1.285 48 W CB -0.492 29.029 29.460 0.101 0.000 1.133 48 W HN 0.149 nan 8.180 nan 0.000 0.521 49 L N 0.082 121.473 121.223 0.280 0.000 2.042 49 L HA -0.283 4.015 4.340 -0.070 0.000 0.210 49 L C 2.513 179.385 176.870 0.003 0.000 1.076 49 L CA 1.409 56.319 54.840 0.116 0.000 0.749 49 L CB -1.071 41.132 42.059 0.240 0.000 0.893 49 L HN 0.073 nan 8.230 nan 0.000 0.432 50 L N -0.597 120.652 121.223 0.045 0.000 1.994 50 L HA -0.217 4.081 4.340 -0.070 0.000 0.208 50 L C 2.706 179.560 176.870 -0.028 0.000 1.071 50 L CA 1.423 56.275 54.840 0.019 0.000 0.745 50 L CB -0.588 41.495 42.059 0.041 0.000 0.892 50 L HN 0.292 nan 8.230 nan 0.000 0.431 51 E N 0.059 120.234 120.200 -0.042 0.000 2.110 51 E HA -0.200 4.108 4.350 -0.070 0.000 0.193 51 E C 1.728 178.243 176.600 -0.142 0.000 0.988 51 E CA 0.872 57.233 56.400 -0.063 0.000 0.804 51 E CB -0.084 29.601 29.700 -0.025 0.000 0.745 51 E HN 0.365 nan 8.360 nan 0.000 0.458 52 K N 0.409 120.629 120.400 -0.301 0.000 2.444 52 K HA 0.093 4.370 4.320 -0.070 0.000 0.193 52 K C 0.197 176.693 176.600 -0.172 0.000 1.024 52 K CA -0.018 56.066 56.287 -0.338 0.000 1.077 52 K CB 0.220 32.281 32.500 -0.732 0.000 0.833 52 K HN 0.109 nan 8.250 nan 0.000 0.517 53 R N 0.453 120.890 120.500 -0.104 0.000 3.422 53 R HA -0.169 4.129 4.340 -0.070 0.000 0.267 53 R C 0.736 177.034 176.300 -0.003 0.000 1.074 53 R CA 0.200 56.283 56.100 -0.029 0.000 0.718 53 R CB -2.470 27.827 30.300 -0.005 0.000 1.157 53 R HN 0.166 nan 8.270 nan 0.000 0.440 54 L N -0.700 120.514 121.223 -0.016 0.000 2.341 54 L HA 0.127 4.425 4.340 -0.070 0.000 0.214 54 L C 1.091 178.021 176.870 0.100 0.000 1.115 54 L CA 1.044 55.915 54.840 0.052 0.000 0.820 54 L CB 0.116 42.212 42.059 0.061 0.000 0.944 54 L HN 0.241 nan 8.230 nan 0.000 0.452 55 M N -1.386 118.270 119.600 0.093 0.000 2.531 55 M HA 0.403 4.841 4.480 -0.070 0.000 0.286 55 M C -2.505 173.846 176.300 0.086 0.000 1.232 55 M CA -1.792 53.576 55.300 0.112 0.000 0.877 55 M CB 2.513 35.202 32.600 0.149 0.000 1.726 55 M HN -0.353 nan 8.290 nan 0.000 0.463 56 P HA 0.102 nan 4.420 nan 0.000 0.267 56 P C -0.119 177.216 177.300 0.059 0.000 1.200 56 P CA 0.093 63.232 63.100 0.064 0.000 0.772 56 P CB 0.523 32.262 31.700 0.065 0.000 0.855 57 A N 3.340 126.184 122.820 0.040 0.000 1.917 57 A HA -0.244 4.034 4.320 -0.070 0.000 0.219 57 A C 1.784 179.379 177.584 0.019 0.000 1.182 57 A CA 2.207 54.261 52.037 0.029 0.000 0.633 57 A CB -1.272 17.740 19.000 0.019 0.000 0.819 57 A HN 0.693 nan 8.150 nan 0.000 0.448 58 D N -0.399 120.010 120.400 0.014 0.000 2.219 58 D HA -0.151 4.447 4.640 -0.070 0.000 0.205 58 D C 1.645 177.926 176.300 -0.033 0.000 0.970 58 D CA 1.482 55.473 54.000 -0.014 0.000 0.851 58 D CB -0.411 40.383 40.800 -0.010 0.000 0.943 58 D HN 0.511 nan 8.370 nan 0.000 0.488 59 K N 0.249 120.677 120.400 0.045 0.000 2.186 59 K HA 0.041 4.319 4.320 -0.070 0.000 0.202 59 K C 2.325 179.001 176.600 0.128 0.000 1.052 59 K CA 0.358 56.730 56.287 0.142 0.000 0.965 59 K CB 0.269 32.938 32.500 0.281 0.000 0.746 59 K HN 0.000 nan 8.250 nan 0.000 0.457 60 V N 1.680 121.649 119.914 0.091 0.000 2.287 60 V HA -0.258 3.820 4.120 -0.070 0.000 0.248 60 V C 2.311 178.416 176.094 0.018 0.000 1.053 60 V CA 2.080 64.426 62.300 0.077 0.000 1.027 60 V CB -0.392 31.475 31.823 0.072 0.000 0.646 60 V HN 0.338 nan 8.190 nan 0.000 0.447 61 E N 0.516 120.703 120.200 -0.022 0.000 2.077 61 E HA -0.259 4.049 4.350 -0.070 0.000 0.193 61 E C 2.203 178.730 176.600 -0.122 0.000 0.989 61 E CA 1.989 58.356 56.400 -0.055 0.000 0.800 61 E CB -0.238 29.430 29.700 -0.053 0.000 0.746 61 E HN 0.683 nan 8.360 nan 0.000 0.452 62 E N -2.084 117.962 120.200 -0.257 0.000 2.112 62 E HA -0.127 4.181 4.350 -0.070 0.000 0.190 62 E C 0.922 177.253 176.600 -0.448 0.000 0.979 62 E CA 0.912 57.020 56.400 -0.486 0.000 0.814 62 E CB 0.058 29.206 29.700 -0.921 0.000 0.762 62 E HN 0.372 nan 8.360 nan 0.000 0.460 63 Y N -1.507 118.796 120.300 0.006 0.000 2.512 63 Y HA 0.422 4.930 4.550 -0.070 0.000 0.268 63 Y C 1.780 177.630 175.900 -0.083 0.000 1.102 63 Y CA 0.117 58.206 58.100 -0.020 0.000 1.261 63 Y CB -0.322 38.149 38.460 0.019 0.000 1.250 63 Y HN 0.075 nan 8.280 nan 0.000 0.506 64 A N 0.703 123.569 122.820 0.077 0.000 1.865 64 A HA -0.200 4.078 4.320 -0.070 0.000 0.217 64 A C 1.775 179.324 177.584 -0.058 0.000 1.191 64 A CA 2.394 54.430 52.037 -0.003 0.000 0.623 64 A CB -0.750 18.283 19.000 0.054 0.000 0.826 64 A HN 0.313 nan 8.150 nan 0.000 0.444 65 D N -0.427 119.971 120.400 -0.004 0.000 2.144 65 D HA -0.083 4.515 4.640 -0.070 0.000 0.199 65 D C 2.007 178.309 176.300 0.003 0.000 0.984 65 D CA 1.455 55.468 54.000 0.022 0.000 0.834 65 D CB -0.751 40.077 40.800 0.047 0.000 0.955 65 D HN 0.464 nan 8.370 nan 0.000 0.465 66 G N 0.331 109.121 108.800 -0.016 0.000 2.471 66 G HA2 -0.150 3.768 3.960 -0.070 0.000 0.219 66 G HA3 -0.150 3.768 3.960 -0.070 0.000 0.219 66 G C 1.659 176.469 174.900 -0.149 0.000 1.125 66 G CA 0.078 45.161 45.100 -0.028 0.000 0.775 66 G HN 0.265 nan 8.290 nan 0.000 0.548 67 L N -0.678 120.360 121.223 -0.308 0.000 2.291 67 L HA 0.055 4.353 4.340 -0.070 0.000 0.214 67 L C 1.615 178.196 176.870 -0.482 0.000 1.120 67 L CA -0.062 54.385 54.840 -0.655 0.000 0.799 67 L CB -0.185 41.111 42.059 -1.272 0.000 0.925 67 L HN 0.245 nan 8.230 nan 0.000 0.446 68 C N -1.333 117.865 119.300 -0.171 0.000 4.397 68 C HA -0.213 4.205 4.460 -0.070 0.000 0.291 68 C C 1.745 176.961 174.990 0.376 0.000 1.408 68 C CA -0.098 59.016 59.018 0.160 0.000 1.971 68 C CB -3.001 24.859 27.740 0.199 0.000 1.258 68 C HN 0.462 nan 8.230 nan 0.000 0.795 69 Y N 1.151 121.564 120.300 0.189 0.000 2.242 69 Y HA -0.158 4.352 4.550 -0.067 0.000 0.291 69 Y C 2.551 178.579 175.900 0.214 0.000 1.137 69 Y CA 2.037 60.207 58.100 0.117 0.000 1.181 69 Y CB -1.238 37.270 38.460 0.079 0.000 0.989 69 Y HN 0.713 nan 8.280 nan 0.000 0.527 70 T N -2.521 112.289 114.554 0.428 0.000 2.857 70 T HA -0.124 4.184 4.350 -0.070 0.000 0.266 70 T C 1.322 176.334 174.700 0.521 0.000 1.048 70 T CA 1.474 63.834 62.100 0.434 0.000 1.139 70 T CB -0.453 68.624 68.868 0.348 0.000 0.874 70 T HN 0.157 nan 8.240 nan 0.000 0.455 71 D N 1.605 122.308 120.400 0.505 0.000 2.117 71 D HA -0.022 4.576 4.640 -0.070 0.000 0.197 71 D C 1.937 178.346 176.300 0.182 0.000 0.987 71 D CA 0.733 54.841 54.000 0.179 0.000 0.829 71 D CB -0.591 40.239 40.800 0.050 0.000 0.961 71 D HN 0.303 nan 8.370 nan 0.000 0.460 72 L N 0.032 121.380 121.223 0.208 0.000 2.012 72 L HA -0.157 4.141 4.340 -0.070 0.000 0.210 72 L C 1.894 178.904 176.870 0.232 0.000 1.073 72 L CA 1.702 56.596 54.840 0.089 0.000 0.748 72 L CB -0.347 41.508 42.059 -0.340 0.000 0.891 72 L HN -0.012 nan 8.230 nan 0.000 0.431 73 M N -0.820 118.947 119.600 0.278 0.000 2.254 73 M HA 0.019 4.457 4.480 -0.070 0.000 0.265 73 M C 2.326 178.834 176.300 0.347 0.000 1.066 73 M CA 1.440 56.947 55.300 0.346 0.000 1.123 73 M CB -1.534 31.286 32.600 0.367 0.000 1.388 73 M HN 0.453 nan 8.290 nan 0.000 0.425 74 A N -0.075 122.944 122.820 0.333 0.000 2.119 74 A HA 0.133 4.411 4.320 -0.070 0.000 0.217 74 A C 2.201 179.960 177.584 0.291 0.000 1.153 74 A CA 1.469 53.706 52.037 0.334 0.000 0.692 74 A CB -1.053 18.216 19.000 0.448 0.000 0.799 74 A HN 0.525 nan 8.150 nan 0.000 0.458 75 G N -2.775 106.173 108.800 0.247 0.000 2.985 75 G HA2 0.127 4.045 3.960 -0.070 0.000 0.209 75 G HA3 0.127 4.045 3.960 -0.070 0.000 0.209 75 G C 1.103 176.186 174.900 0.305 0.000 1.165 75 G CA 0.848 46.088 45.100 0.234 0.000 0.776 75 G HN 0.459 nan 8.290 nan 0.000 0.541 76 Y N 0.275 120.638 120.300 0.106 0.000 2.439 76 Y HA 0.339 4.846 4.550 -0.072 0.000 0.281 76 Y C 0.266 176.071 175.900 -0.158 0.000 1.145 76 Y CA -0.914 57.136 58.100 -0.084 0.000 1.252 76 Y CB 0.024 38.242 38.460 -0.403 0.000 1.271 76 Y HN 0.096 nan 8.280 nan 0.000 0.516 77 Y N 3.106 123.455 120.300 0.082 0.000 2.830 77 Y HA 0.208 4.716 4.550 -0.070 0.000 0.371 77 Y C 0.073 176.052 175.900 0.133 0.000 1.246 77 Y CA -0.813 57.243 58.100 -0.072 0.000 1.890 77 Y CB -0.852 37.507 38.460 -0.169 0.000 1.995 77 Y HN -0.084 nan 8.280 nan 0.000 0.430 78 L N 0.671 122.051 121.223 0.261 0.000 2.485 78 L HA 0.087 4.384 4.340 -0.070 0.000 0.275 78 L C 1.482 178.456 176.870 0.173 0.000 1.207 78 L CA 1.342 56.327 54.840 0.242 0.000 0.855 78 L CB 0.087 42.239 42.059 0.156 0.000 1.114 78 L HN 0.810 nan 8.230 nan 0.000 0.485 79 G N 2.277 111.126 108.800 0.083 0.000 2.205 79 G HA2 -0.266 3.652 3.960 -0.070 0.000 0.261 79 G HA3 -0.266 3.652 3.960 -0.070 0.000 0.261 79 G C 0.594 175.545 174.900 0.086 0.000 0.980 79 G CA 0.309 45.427 45.100 0.030 0.000 0.632 79 G HN 1.041 nan 8.290 nan 0.000 0.533 80 A N 1.179 124.118 122.820 0.198 0.000 2.498 80 A HA 0.577 4.855 4.320 -0.070 0.000 0.239 80 A C -1.217 176.398 177.584 0.051 0.000 1.068 80 A CA -0.129 51.941 52.037 0.055 0.000 0.766 80 A CB 0.034 19.017 19.000 -0.028 0.000 1.003 80 A HN 0.244 nan 8.150 nan 0.000 0.497 81 P HA 0.048 nan 4.420 nan 0.000 0.267 81 P C 0.042 177.184 177.300 -0.263 0.000 1.200 81 P CA -0.105 62.888 63.100 -0.178 0.000 0.772 81 P CB 0.500 32.039 31.700 -0.268 0.000 0.855 82 D N 1.486 121.692 120.400 -0.323 0.000 2.116 82 D HA -0.215 4.383 4.640 -0.070 0.000 0.193 82 D C 1.586 177.517 176.300 -0.616 0.000 0.998 82 D CA 1.526 55.092 54.000 -0.723 0.000 0.836 82 D CB -0.335 39.882 40.800 -0.971 0.000 0.951 82 D HN 0.612 nan 8.370 nan 0.000 0.449 83 E N 0.252 120.224 120.200 -0.380 0.000 2.153 83 E HA -0.131 4.177 4.350 -0.070 0.000 0.194 83 E C 2.022 178.491 176.600 -0.219 0.000 0.988 83 E CA 0.618 56.896 56.400 -0.203 0.000 0.811 83 E CB 0.216 29.886 29.700 -0.051 0.000 0.746 83 E HN 0.039 nan 8.360 nan 0.000 0.466 84 V N 0.955 120.553 119.914 -0.527 0.000 2.323 84 V HA -0.222 3.856 4.120 -0.070 0.000 0.244 84 V C 2.355 178.226 176.094 -0.371 0.000 1.041 84 V CA 1.307 63.150 62.300 -0.762 0.000 1.025 84 V CB -0.424 30.822 31.823 -0.961 0.000 0.656 84 V HN 0.319 nan 8.190 nan 0.000 0.451 85 L N 0.058 121.099 121.223 -0.305 0.000 2.083 85 L HA -0.197 4.101 4.340 -0.070 0.000 0.209 85 L C 2.460 179.307 176.870 -0.038 0.000 1.083 85 L CA 2.071 56.812 54.840 -0.165 0.000 0.752 85 L CB -0.705 41.221 42.059 -0.222 0.000 0.899 85 L HN 0.351 nan 8.230 nan 0.000 0.433 86 Q N -0.534 119.245 119.800 -0.035 0.000 2.084 86 Q HA -0.143 4.155 4.340 -0.070 0.000 0.202 86 Q C 2.168 178.130 176.000 -0.062 0.000 0.978 86 Q CA 2.092 57.913 55.803 0.031 0.000 0.844 86 Q CB -0.396 28.375 28.738 0.055 0.000 0.898 86 Q HN 0.585 nan 8.270 nan 0.000 0.426 87 A N -0.058 122.729 122.820 -0.055 0.000 1.898 87 A HA -0.115 4.163 4.320 -0.070 0.000 0.216 87 A C 2.131 179.691 177.584 -0.039 0.000 1.181 87 A CA 1.361 53.350 52.037 -0.079 0.000 0.620 87 A CB -0.688 18.351 19.000 0.064 0.000 0.819 87 A HN 0.463 nan 8.150 nan 0.000 0.442 88 I N -0.259 120.312 120.570 0.002 0.000 2.226 88 I HA -0.290 3.838 4.170 -0.070 0.000 0.245 88 I C 2.939 179.211 176.117 0.258 0.000 1.100 88 I CA 1.121 62.499 61.300 0.130 0.000 1.374 88 I CB -0.263 37.740 38.000 0.004 0.000 1.057 88 I HN 0.368 nan 8.210 nan 0.000 0.413 89 A N 0.257 123.176 122.820 0.164 0.000 1.930 89 A HA -0.199 4.079 4.320 -0.070 0.000 0.217 89 A C 1.915 179.595 177.584 0.159 0.000 1.175 89 A CA 1.804 53.968 52.037 0.210 0.000 0.627 89 A CB -0.463 18.645 19.000 0.179 0.000 0.815 89 A HN 0.326 nan 8.150 nan 0.000 0.443 90 D N -1.525 118.829 120.400 -0.076 0.000 2.117 90 D HA -0.140 4.458 4.640 -0.070 0.000 0.198 90 D C 1.686 177.941 176.300 -0.075 0.000 0.982 90 D CA 1.534 55.276 54.000 -0.431 0.000 0.828 90 D CB -0.534 39.451 40.800 -1.358 0.000 0.967 90 D HN 0.598 nan 8.370 nan 0.000 0.464 91 Y N 1.862 122.131 120.300 -0.051 0.000 2.181 91 Y HA -0.225 4.276 4.550 -0.081 0.000 0.288 91 Y C 2.291 178.517 175.900 0.543 0.000 1.146 91 Y CA 1.645 59.863 58.100 0.196 0.000 1.164 91 Y CB -0.238 38.267 38.460 0.075 0.000 0.982 91 Y HN -0.152 nan 8.280 nan 0.000 0.515 92 S N 0.526 116.492 115.700 0.443 0.000 2.368 92 S HA -0.155 4.273 4.470 -0.070 0.000 0.224 92 S C 2.308 177.158 174.600 0.417 0.000 1.029 92 S CA 1.011 59.478 58.200 0.444 0.000 0.988 92 S CB -0.863 62.614 63.200 0.461 0.000 0.838 92 S HN 0.649 nan 8.310 nan 0.000 0.462 93 A N 0.846 123.944 122.820 0.464 0.000 1.908 93 A HA -0.173 4.105 4.320 -0.070 0.000 0.218 93 A C 1.826 179.719 177.584 0.515 0.000 1.181 93 A CA 1.592 53.939 52.037 0.517 0.000 0.627 93 A CB -1.213 18.147 19.000 0.600 0.000 0.818 93 A HN 0.717 nan 8.150 nan 0.000 0.445 94 W N -0.332 121.232 121.300 0.439 0.000 2.318 94 W HA -0.265 4.347 4.660 -0.081 0.000 0.313 94 W C 1.941 178.659 176.519 0.332 0.000 1.221 94 W CA 2.016 59.595 57.345 0.390 0.000 1.266 94 W CB -0.551 29.138 29.460 0.381 0.000 1.150 94 W HN 0.347 nan 8.180 nan 0.000 0.496 95 F N -0.617 119.354 119.950 0.035 0.000 2.134 95 F HA -0.212 4.286 4.527 -0.048 0.000 0.299 95 F C 2.139 177.812 175.800 -0.211 0.000 1.097 95 F CA 1.500 59.384 58.000 -0.193 0.000 1.264 95 F CB -0.512 38.442 39.000 -0.077 0.000 1.001 95 F HN -0.169 nan 8.300 nan 0.000 0.479 96 F N 0.055 120.047 119.950 0.071 0.000 2.134 96 F HA -0.246 4.240 4.527 -0.068 0.000 0.299 96 F C 2.387 178.208 175.800 0.035 0.000 1.097 96 F CA 1.649 59.605 58.000 -0.073 0.000 1.264 96 F CB -0.881 37.783 39.000 -0.561 0.000 1.001 96 F HN -0.106 nan 8.300 nan 0.000 0.479 97 V N -2.957 117.080 119.914 0.206 0.000 2.667 97 V HA -0.226 3.852 4.120 -0.070 0.000 0.252 97 V C 1.961 178.094 176.094 0.065 0.000 1.065 97 V CA 1.192 63.585 62.300 0.155 0.000 1.083 97 V CB -1.362 30.556 31.823 0.158 0.000 0.692 97 V HN 0.515 nan 8.190 nan 0.000 0.468 98 W N 2.157 123.210 121.300 -0.413 0.000 2.358 98 W HA -0.089 4.547 4.660 -0.040 0.000 0.303 98 W C 2.006 178.526 176.519 0.001 0.000 1.208 98 W CA 1.609 58.707 57.345 -0.412 0.000 1.274 98 W CB -0.585 28.235 29.460 -1.067 0.000 1.138 98 W HN 0.472 nan 8.180 nan 0.000 0.515 99 D N -0.090 120.337 120.400 0.045 0.000 2.123 99 D HA -0.232 4.366 4.640 -0.070 0.000 0.196 99 D C 1.683 178.055 176.300 0.119 0.000 0.992 99 D CA 2.105 56.156 54.000 0.084 0.000 0.833 99 D CB -0.153 40.751 40.800 0.173 0.000 0.954 99 D HN 0.015 nan 8.370 nan 0.000 0.455 100 D N -0.662 119.832 120.400 0.157 0.000 2.117 100 D HA -0.144 4.454 4.640 -0.070 0.000 0.198 100 D C 2.082 178.452 176.300 0.116 0.000 0.982 100 D CA 0.719 54.805 54.000 0.145 0.000 0.828 100 D CB -0.267 40.647 40.800 0.189 0.000 0.967 100 D HN 0.153 nan 8.370 nan 0.000 0.464 101 R N 0.397 120.990 120.500 0.154 0.000 2.066 101 R HA -0.146 4.152 4.340 -0.070 0.000 0.232 101 R C 2.286 178.714 176.300 0.212 0.000 1.131 101 R CA 1.521 57.742 56.100 0.203 0.000 0.955 101 R CB -0.891 29.582 30.300 0.289 0.000 0.851 101 R HN 0.337 nan 8.270 nan 0.000 0.432 102 H N -0.278 118.812 119.070 0.034 0.000 2.319 102 H HA -0.169 4.344 4.556 -0.072 0.000 0.299 102 H C 1.348 176.582 175.328 -0.156 0.000 1.092 102 H CA 2.259 58.223 56.048 -0.140 0.000 1.302 102 H CB -0.207 29.331 29.762 -0.373 0.000 1.373 102 H HN 0.457 nan 8.280 nan 0.000 0.497 103 D N -0.285 120.051 120.400 -0.107 0.000 2.097 103 D HA -0.149 4.449 4.640 -0.070 0.000 0.195 103 D C 2.376 178.566 176.300 -0.185 0.000 0.989 103 D CA 1.038 54.925 54.000 -0.188 0.000 0.827 103 D CB 0.101 40.862 40.800 -0.065 0.000 0.966 103 D HN 0.134 nan 8.370 nan 0.000 0.456 104 R N 0.460 120.918 120.500 -0.069 0.000 2.092 104 R HA -0.064 4.234 4.340 -0.070 0.000 0.231 104 R C 1.682 177.999 176.300 0.028 0.000 1.119 104 R CA 1.030 57.114 56.100 -0.028 0.000 0.970 104 R CB -0.754 29.602 30.300 0.093 0.000 0.864 104 R HN 0.387 nan 8.270 nan 0.000 0.440 105 D N 0.618 121.069 120.400 0.085 0.000 2.144 105 D HA -0.082 4.516 4.640 -0.070 0.000 0.199 105 D C 2.022 178.367 176.300 0.076 0.000 0.984 105 D CA 0.867 54.987 54.000 0.200 0.000 0.834 105 D CB -0.127 40.901 40.800 0.380 0.000 0.955 105 D HN 0.189 nan 8.370 nan 0.000 0.465 106 I N 0.165 120.594 120.570 -0.235 0.000 2.202 106 I HA -0.211 3.917 4.170 -0.070 0.000 0.242 106 I C 2.403 178.303 176.117 -0.362 0.000 1.091 106 I CA 0.545 61.499 61.300 -0.577 0.000 1.368 106 I CB -0.116 37.413 38.000 -0.785 0.000 1.058 106 I HN -0.126 nan 8.210 nan 0.000 0.410 107 V N 0.258 119.973 119.914 -0.330 0.000 2.407 107 V HA -0.284 3.794 4.120 -0.070 0.000 0.248 107 V C 2.071 177.956 176.094 -0.347 0.000 1.055 107 V CA 1.743 63.821 62.300 -0.370 0.000 1.049 107 V CB -0.874 30.672 31.823 -0.463 0.000 0.662 107 V HN 0.456 nan 8.190 nan 0.000 0.455 108 H N -0.285 118.754 119.070 -0.053 0.000 2.539 108 H HA 0.275 4.788 4.556 -0.072 0.000 0.269 108 H C 1.899 177.239 175.328 0.019 0.000 0.980 108 H CA 0.581 56.624 56.048 -0.009 0.000 1.152 108 H CB -0.026 29.745 29.762 0.015 0.000 1.407 108 H HN 0.494 nan 8.280 nan 0.000 0.564 109 G N 1.928 110.776 108.800 0.080 0.000 2.221 109 G HA2 -0.342 3.576 3.960 -0.070 0.000 0.265 109 G HA3 -0.342 3.576 3.960 -0.070 0.000 0.265 109 G C 0.416 175.445 174.900 0.214 0.000 1.041 109 G CA -0.153 45.012 45.100 0.109 0.000 0.807 109 G HN 0.399 nan 8.290 nan 0.000 0.502 110 R N -0.048 120.620 120.500 0.280 0.000 4.138 110 R HA 0.491 4.789 4.340 -0.070 0.000 0.206 110 R C 1.942 178.458 176.300 0.360 0.000 1.667 110 R CA 0.275 56.545 56.100 0.283 0.000 1.481 110 R CB 0.164 30.616 30.300 0.254 0.000 1.388 110 R HN 0.381 nan 8.270 nan 0.000 0.776 111 A N 1.199 124.235 122.820 0.360 0.000 1.902 111 A HA -0.108 4.170 4.320 -0.070 0.000 0.217 111 A C 2.195 179.861 177.584 0.136 0.000 1.181 111 A CA 1.764 53.976 52.037 0.291 0.000 0.623 111 A CB -0.492 18.701 19.000 0.321 0.000 0.818 111 A HN 0.634 nan 8.150 nan 0.000 0.443 112 G N -0.594 108.288 108.800 0.137 0.000 2.404 112 G HA2 0.037 3.955 3.960 -0.070 0.000 0.215 112 G HA3 0.037 3.955 3.960 -0.070 0.000 0.215 112 G C 1.755 176.698 174.900 0.072 0.000 1.174 112 G CA 1.360 46.513 45.100 0.088 0.000 0.780 112 G HN 0.789 nan 8.290 nan 0.000 0.537 113 A N 0.188 123.079 122.820 0.118 0.000 1.933 113 A HA -0.056 4.222 4.320 -0.070 0.000 0.218 113 A C 2.168 179.821 177.584 0.116 0.000 1.175 113 A CA 1.517 53.626 52.037 0.120 0.000 0.628 113 A CB -0.732 18.366 19.000 0.163 0.000 0.814 113 A HN 0.639 nan 8.150 nan 0.000 0.444 114 W N 0.914 122.195 121.300 -0.032 0.000 2.381 114 W HA -0.173 4.487 4.660 -0.000 0.000 0.301 114 W C 2.249 178.697 176.519 -0.118 0.000 1.205 114 W CA 1.675 58.952 57.345 -0.113 0.000 1.285 114 W CB -0.310 28.874 29.460 -0.461 0.000 1.133 114 W HN 0.400 nan 8.180 nan 0.000 0.521 115 R N 0.772 121.086 120.500 -0.311 0.000 2.105 115 R HA -0.178 4.120 4.340 -0.070 0.000 0.239 115 R C 2.505 178.644 176.300 -0.269 0.000 1.135 115 R CA 1.906 57.824 56.100 -0.304 0.000 0.967 115 R CB -0.380 29.876 30.300 -0.074 0.000 0.861 115 R HN 0.116 nan 8.270 nan 0.000 0.442 116 R N 0.009 120.409 120.500 -0.166 0.000 2.073 116 R HA -0.107 4.191 4.340 -0.070 0.000 0.229 116 R C 2.347 178.545 176.300 -0.169 0.000 1.120 116 R CA 1.221 57.257 56.100 -0.107 0.000 0.967 116 R CB -0.444 29.843 30.300 -0.022 0.000 0.862 116 R HN 0.206 nan 8.270 nan 0.000 0.436 117 L N 1.523 122.606 121.223 -0.234 0.000 2.017 117 L HA -0.175 4.123 4.340 -0.070 0.000 0.208 117 L C 2.482 179.097 176.870 -0.425 0.000 1.073 117 L CA 1.741 56.422 54.840 -0.265 0.000 0.745 117 L CB -0.503 41.460 42.059 -0.159 0.000 0.894 117 L HN 0.024 nan 8.230 nan 0.000 0.432 118 R N -0.553 119.530 120.500 -0.695 0.000 2.096 118 R HA -0.174 4.123 4.340 -0.070 0.000 0.240 118 R C 2.125 178.291 176.300 -0.224 0.000 1.139 118 R CA 1.788 57.528 56.100 -0.600 0.000 0.952 118 R CB -0.967 28.897 30.300 -0.725 0.000 0.854 118 R HN 0.548 nan 8.270 nan 0.000 0.436 119 G N 0.949 109.662 108.800 -0.145 0.000 2.408 119 G HA2 -0.190 3.728 3.960 -0.070 0.000 0.217 119 G HA3 -0.190 3.728 3.960 -0.070 0.000 0.217 119 G C 1.547 176.428 174.900 -0.032 0.000 1.150 119 G CA 0.522 45.618 45.100 -0.006 0.000 0.776 119 G HN 0.256 nan 8.290 nan 0.000 0.542 120 L N -0.071 121.077 121.223 -0.125 0.000 2.093 120 L HA 0.029 4.326 4.340 -0.070 0.000 0.208 120 L C 2.849 179.558 176.870 -0.268 0.000 1.085 120 L CA 0.464 55.203 54.840 -0.169 0.000 0.755 120 L CB -0.283 41.637 42.059 -0.232 0.000 0.904 120 L HN 0.194 nan 8.230 nan 0.000 0.435 121 L N -1.481 119.524 121.223 -0.363 0.000 2.056 121 L HA -0.204 4.094 4.340 -0.070 0.000 0.207 121 L C 2.730 179.419 176.870 -0.302 0.000 1.078 121 L CA 0.872 55.380 54.840 -0.553 0.000 0.749 121 L CB -0.833 40.708 42.059 -0.863 0.000 0.901 121 L HN 0.346 nan 8.230 nan 0.000 0.433 122 H N -0.329 118.666 119.070 -0.125 0.000 2.321 122 H HA -0.134 4.336 4.556 -0.143 0.000 0.300 122 H C 2.340 177.737 175.328 0.116 0.000 1.087 122 H CA 2.043 58.147 56.048 0.093 0.000 1.319 122 H CB -0.272 29.570 29.762 0.134 0.000 1.379 122 H HN 0.303 nan 8.280 nan 0.000 0.501 123 T N 0.828 115.455 114.554 0.121 0.000 2.777 123 T HA -0.073 4.235 4.350 -0.070 0.000 0.266 123 T C 2.309 176.945 174.700 -0.107 0.000 1.040 123 T CA 1.181 63.316 62.100 0.059 0.000 1.141 123 T CB -0.390 68.522 68.868 0.072 0.000 0.868 123 T HN 0.429 nan 8.240 nan 0.000 0.444 124 A N 1.300 123.882 122.820 -0.396 0.000 1.933 124 A HA 0.010 4.288 4.320 -0.070 0.000 0.218 124 A C 2.226 179.728 177.584 -0.137 0.000 1.175 124 A CA 1.162 52.842 52.037 -0.594 0.000 0.628 124 A CB -0.765 17.928 19.000 -0.512 0.000 0.814 124 A HN 0.415 nan 8.150 nan 0.000 0.444 125 L N -0.110 121.154 121.223 0.067 0.000 2.083 125 L HA -0.155 4.143 4.340 -0.070 0.000 0.209 125 L C 1.303 178.235 176.870 0.104 0.000 1.083 125 L CA 2.423 57.304 54.840 0.068 0.000 0.752 125 L CB -0.449 41.653 42.059 0.072 0.000 0.899 125 L HN 0.324 nan 8.230 nan 0.000 0.433 126 D N -1.264 119.224 120.400 0.146 0.000 2.249 126 D HA 0.050 4.648 4.640 -0.070 0.000 0.205 126 D C 0.495 176.888 176.300 0.155 0.000 0.962 126 D CA 0.771 54.883 54.000 0.187 0.000 0.860 126 D CB 0.244 41.167 40.800 0.204 0.000 0.955 126 D HN 0.300 nan 8.370 nan 0.000 0.505 127 S N 1.245 117.022 115.700 0.129 0.000 2.204 127 S HA 0.192 4.620 4.470 -0.070 0.000 0.147 127 S C -1.994 172.712 174.600 0.177 0.000 1.711 127 S CA -0.915 57.381 58.200 0.160 0.000 1.274 127 S CB 2.307 65.634 63.200 0.212 0.000 1.257 127 S HN 0.050 nan 8.310 nan 0.000 0.404 128 P HA 0.027 nan 4.420 nan 0.000 0.218 128 P C 1.746 179.066 177.300 0.034 0.000 1.152 128 P CA 0.768 63.840 63.100 -0.047 0.000 0.826 128 P CB -0.086 31.426 31.700 -0.312 0.000 0.790 129 G N 0.897 109.705 108.800 0.014 0.000 2.475 129 G HA2 -0.245 3.673 3.960 -0.070 0.000 0.220 129 G HA3 -0.245 3.673 3.960 -0.070 0.000 0.220 129 G C 0.994 175.916 174.900 0.036 0.000 1.125 129 G CA 0.861 45.965 45.100 0.006 0.000 0.755 129 G HN 0.179 nan 8.290 nan 0.000 0.565 130 D N -0.207 120.232 120.400 0.066 0.000 2.350 130 D HA 0.011 4.609 4.640 -0.070 0.000 0.216 130 D C 1.163 177.347 176.300 -0.193 0.000 0.968 130 D CA 0.788 54.750 54.000 -0.062 0.000 0.894 130 D CB -0.106 40.615 40.800 -0.131 0.000 0.909 130 D HN 0.511 nan 8.370 nan 0.000 0.520 131 H N -1.086 117.997 119.070 0.022 0.000 2.674 131 H HA 0.315 4.873 4.556 0.004 0.000 0.274 131 H C 1.585 176.915 175.328 0.004 0.000 1.121 131 H CA -0.171 55.907 56.048 0.050 0.000 1.132 131 H CB 0.212 29.986 29.762 0.019 0.000 1.606 131 H HN -0.014 nan 8.280 nan 0.000 0.558 132 L N 0.128 121.355 121.223 0.007 0.000 2.265 132 L HA -0.136 4.162 4.340 -0.070 0.000 0.215 132 L C 0.721 177.314 176.870 -0.463 0.000 1.117 132 L CA 1.265 55.968 54.840 -0.228 0.000 0.782 132 L CB -0.082 41.786 42.059 -0.318 0.000 0.914 132 L HN 0.561 nan 8.230 nan 0.000 0.441 133 H N -2.627 116.484 119.070 0.068 0.000 2.549 133 H HA 0.192 4.706 4.556 -0.069 0.000 0.253 133 H C -0.011 175.356 175.328 0.064 0.000 1.170 133 H CA -0.342 55.734 56.048 0.047 0.000 0.943 133 H CB 0.097 29.865 29.762 0.011 0.000 1.849 133 H HN 0.194 nan 8.280 nan 0.000 0.603 134 H N 2.590 121.707 119.070 0.079 0.000 2.871 134 H HA -0.048 4.496 4.556 -0.021 0.000 0.355 134 H C 1.287 176.659 175.328 0.073 0.000 1.092 134 H CA 0.780 56.877 56.048 0.082 0.000 1.420 134 H CB 1.316 31.146 29.762 0.113 0.000 1.400 134 H HN 0.531 nan 8.280 nan 0.000 0.604 135 E N 2.427 122.424 120.200 -0.338 0.000 2.153 135 E HA -0.193 4.115 4.350 -0.070 0.000 0.194 135 E C -0.069 176.607 176.600 0.126 0.000 0.988 135 E CA 0.707 57.049 56.400 -0.097 0.000 0.811 135 E CB 0.094 29.691 29.700 -0.173 0.000 0.746 135 E HN 0.410 nan 8.360 nan 0.000 0.466 136 D N 1.932 122.591 120.400 0.431 0.000 2.339 136 D HA 0.000 4.598 4.640 -0.070 0.000 0.241 136 D C 0.954 177.401 176.300 0.245 0.000 1.183 136 D CA 0.262 54.450 54.000 0.313 0.000 0.859 136 D CB 1.521 42.493 40.800 0.286 0.000 1.067 136 D HN 0.135 nan 8.370 nan 0.000 0.484 137 T N 1.638 116.287 114.554 0.159 0.000 2.929 137 T HA -0.203 4.105 4.350 -0.070 0.000 0.271 137 T C 1.879 176.667 174.700 0.146 0.000 1.085 137 T CA 0.378 62.547 62.100 0.115 0.000 1.125 137 T CB -0.079 68.829 68.868 0.066 0.000 0.874 137 T HN 0.316 nan 8.240 nan 0.000 0.494 138 L N 1.109 122.447 121.223 0.193 0.000 2.093 138 L HA 0.120 4.418 4.340 -0.070 0.000 0.208 138 L C 2.581 179.659 176.870 0.347 0.000 1.085 138 L CA 1.192 56.219 54.840 0.312 0.000 0.755 138 L CB -0.576 41.643 42.059 0.267 0.000 0.904 138 L HN 0.162 nan 8.230 nan 0.000 0.435 139 V N -0.240 119.763 119.914 0.147 0.000 2.358 139 V HA -0.222 3.856 4.120 -0.070 0.000 0.246 139 V C 2.737 178.866 176.094 0.057 0.000 1.047 139 V CA 1.464 63.768 62.300 0.006 0.000 1.035 139 V CB -1.200 30.461 31.823 -0.270 0.000 0.658 139 V HN 0.563 nan 8.190 nan 0.000 0.452 140 A N 0.520 123.400 122.820 0.099 0.000 1.933 140 A HA -0.065 4.213 4.320 -0.070 0.000 0.218 140 A C 2.381 179.961 177.584 -0.006 0.000 1.175 140 A CA 1.883 53.951 52.037 0.052 0.000 0.628 140 A CB -1.062 17.967 19.000 0.048 0.000 0.814 140 A HN 0.523 nan 8.150 nan 0.000 0.444 141 G N -1.387 107.433 108.800 0.033 0.000 2.403 141 G HA2 -0.140 3.778 3.960 -0.070 0.000 0.216 141 G HA3 -0.140 3.778 3.960 -0.070 0.000 0.216 141 G C 1.425 176.341 174.900 0.027 0.000 1.154 141 G CA 1.008 46.124 45.100 0.026 0.000 0.784 141 G HN 0.473 nan 8.290 nan 0.000 0.538 142 F N 2.594 122.241 119.950 -0.504 0.000 2.095 142 F HA -0.007 4.472 4.527 -0.080 0.000 0.298 142 F C 2.760 178.201 175.800 -0.598 0.000 1.104 142 F CA 1.497 58.832 58.000 -1.109 0.000 1.232 142 F CB -0.422 37.801 39.000 -1.295 0.000 0.987 142 F HN 0.220 nan 8.300 nan 0.000 0.475 143 A N -0.288 122.302 122.820 -0.384 0.000 1.902 143 A HA -0.254 4.024 4.320 -0.070 0.000 0.217 143 A C 1.920 179.288 177.584 -0.359 0.000 1.181 143 A CA 2.077 53.870 52.037 -0.406 0.000 0.623 143 A CB -1.360 17.563 19.000 -0.128 0.000 0.818 143 A HN 0.550 nan 8.150 nan 0.000 0.443 144 D N -0.089 120.203 120.400 -0.181 0.000 2.104 144 D HA -0.175 4.422 4.640 -0.070 0.000 0.194 144 D C 2.310 178.521 176.300 -0.149 0.000 0.994 144 D CA 2.285 56.241 54.000 -0.073 0.000 0.830 144 D CB -0.046 40.854 40.800 0.166 0.000 0.959 144 D HN 0.495 nan 8.370 nan 0.000 0.452 145 S N -0.797 114.812 115.700 -0.151 0.000 2.383 145 S HA -0.113 4.315 4.470 -0.070 0.000 0.227 145 S C 2.193 176.476 174.600 -0.529 0.000 1.026 145 S CA 1.109 59.138 58.200 -0.285 0.000 0.981 145 S CB -0.648 62.455 63.200 -0.163 0.000 0.818 145 S HN 0.161 nan 8.310 nan 0.000 0.472 146 V N 2.280 121.713 119.914 -0.802 0.000 2.358 146 V HA -0.064 4.014 4.120 -0.070 0.000 0.246 146 V C 2.932 178.397 176.094 -1.047 0.000 1.047 146 V CA 1.926 63.544 62.300 -1.137 0.000 1.035 146 V CB -0.868 30.071 31.823 -1.473 0.000 0.658 146 V HN 0.502 nan 8.190 nan 0.000 0.452 147 R N 0.136 120.216 120.500 -0.699 0.000 2.091 147 R HA -0.197 4.101 4.340 -0.070 0.000 0.238 147 R C 2.530 178.576 176.300 -0.423 0.000 1.136 147 R CA 1.818 57.642 56.100 -0.460 0.000 0.959 147 R CB -0.131 30.002 30.300 -0.278 0.000 0.856 147 R HN 0.437 nan 8.270 nan 0.000 0.437 148 R N 0.027 120.267 120.500 -0.433 0.000 2.092 148 R HA -0.048 4.250 4.340 -0.070 0.000 0.231 148 R C 2.368 178.258 176.300 -0.683 0.000 1.119 148 R CA 1.195 57.012 56.100 -0.472 0.000 0.970 148 R CB -0.274 29.836 30.300 -0.317 0.000 0.864 148 R HN 0.236 nan 8.270 nan 0.000 0.440 149 L N -0.530 120.365 121.223 -0.547 0.000 2.131 149 L HA -0.162 4.136 4.340 -0.070 0.000 0.210 149 L C 1.483 178.185 176.870 -0.279 0.000 1.092 149 L CA 0.794 55.387 54.840 -0.412 0.000 0.759 149 L CB -0.233 41.478 42.059 -0.580 0.000 0.903 149 L HN 0.230 nan 8.230 nan 0.000 0.435 150 Y N -0.445 119.593 120.300 -0.437 0.000 2.578 150 Y HA 0.090 4.593 4.550 -0.077 0.000 0.297 150 Y C 2.027 177.732 175.900 -0.326 0.000 1.176 150 Y CA -0.010 57.922 58.100 -0.280 0.000 1.315 150 Y CB -0.729 37.578 38.460 -0.254 0.000 1.031 150 Y HN 0.083 nan 8.280 nan 0.000 0.524 151 A N -1.918 120.642 122.820 -0.434 0.000 2.387 151 A HA 0.216 4.493 4.320 -0.070 0.000 0.234 151 A C 1.103 178.405 177.584 -0.470 0.000 1.253 151 A CA 0.059 51.816 52.037 -0.466 0.000 0.894 151 A CB -0.591 18.082 19.000 -0.545 0.000 0.963 151 A HN 0.205 nan 8.150 nan 0.000 0.508 152 F N -0.610 119.229 119.950 -0.185 0.000 2.559 152 F HA 0.449 4.935 4.527 -0.069 0.000 0.286 152 F C 0.733 176.380 175.800 -0.255 0.000 1.108 152 F CA 0.115 57.968 58.000 -0.247 0.000 1.436 152 F CB 0.009 38.797 39.000 -0.354 0.000 1.130 152 F HN -0.009 nan 8.300 nan 0.000 0.584 153 L N -1.134 120.029 121.223 -0.101 0.000 2.277 153 L HA 0.478 4.776 4.340 -0.070 0.000 0.254 153 L C -2.334 174.520 176.870 -0.027 0.000 1.044 153 L CA -2.167 52.599 54.840 -0.124 0.000 0.842 153 L CB 1.676 43.535 42.059 -0.334 0.000 1.422 153 L HN -0.327 nan 8.230 nan 0.000 0.422 154 P HA 0.077 nan 4.420 nan 0.000 0.271 154 P C 0.035 177.359 177.300 0.040 0.000 1.233 154 P CA -0.148 62.963 63.100 0.017 0.000 0.789 154 P CB 0.597 32.310 31.700 0.023 0.000 0.951 155 A N 1.030 123.840 122.820 -0.017 0.000 2.024 155 A HA -0.196 4.082 4.320 -0.070 0.000 0.220 155 A C 1.915 179.470 177.584 -0.049 0.000 1.164 155 A CA 2.425 54.422 52.037 -0.067 0.000 0.643 155 A CB -1.964 16.987 19.000 -0.081 0.000 0.806 155 A HN 0.689 nan 8.150 nan 0.000 0.451 156 T N -4.157 110.400 114.554 0.004 0.000 2.788 156 T HA -0.245 4.063 4.350 -0.070 0.000 0.268 156 T C 1.610 176.333 174.700 0.038 0.000 1.044 156 T CA 1.376 63.481 62.100 0.009 0.000 1.139 156 T CB -0.478 68.406 68.868 0.027 0.000 0.867 156 T HN 0.698 nan 8.240 nan 0.000 0.454 157 W N 2.663 123.923 121.300 -0.066 0.000 2.409 157 W HA 0.047 4.667 4.660 -0.067 0.000 0.299 157 W C 1.828 178.315 176.519 -0.054 0.000 1.203 157 W CA 0.763 58.090 57.345 -0.030 0.000 1.298 157 W CB -0.247 29.206 29.460 -0.010 0.000 1.127 157 W HN 0.082 nan 8.180 nan 0.000 0.528 158 N N 0.867 119.613 118.700 0.077 0.000 2.149 158 N HA -0.208 4.490 4.740 -0.070 0.000 0.188 158 N C 1.740 177.020 175.510 -0.383 0.000 1.019 158 N CA 2.275 55.120 53.050 -0.341 0.000 0.857 158 N CB -1.259 36.777 38.487 -0.751 0.000 0.997 158 N HN 0.289 nan 8.380 nan 0.000 0.426 159 A N 0.994 123.658 122.820 -0.261 0.000 1.969 159 A HA -0.099 4.179 4.320 -0.070 0.000 0.218 159 A C 2.267 179.734 177.584 -0.196 0.000 1.169 159 A CA 1.314 53.241 52.037 -0.184 0.000 0.635 159 A CB -0.421 18.503 19.000 -0.127 0.000 0.810 159 A HN 0.297 nan 8.150 nan 0.000 0.445 160 R N -1.491 118.836 120.500 -0.288 0.000 2.075 160 R HA -0.119 4.179 4.340 -0.070 0.000 0.232 160 R C 1.952 177.946 176.300 -0.511 0.000 1.126 160 R CA 1.747 57.589 56.100 -0.430 0.000 0.963 160 R CB -0.519 29.536 30.300 -0.408 0.000 0.858 160 R HN 0.459 nan 8.270 nan 0.000 0.435 161 F N 1.067 120.612 119.950 -0.676 0.000 2.095 161 F HA -0.179 4.299 4.527 -0.082 0.000 0.298 161 F C 2.130 177.816 175.800 -0.191 0.000 1.104 161 F CA 1.842 59.536 58.000 -0.511 0.000 1.232 161 F CB -0.390 38.137 39.000 -0.790 0.000 0.987 161 F HN 0.170 nan 8.300 nan 0.000 0.475 162 A N 0.600 123.474 122.820 0.091 0.000 1.877 162 A HA -0.212 4.066 4.320 -0.070 0.000 0.216 162 A C 2.314 179.932 177.584 0.056 0.000 1.186 162 A CA 1.715 53.805 52.037 0.088 0.000 0.620 162 A CB -0.956 18.127 19.000 0.138 0.000 0.822 162 A HN 0.498 nan 8.150 nan 0.000 0.443 163 R N -0.896 119.620 120.500 0.028 0.000 2.096 163 R HA -0.234 4.064 4.340 -0.070 0.000 0.240 163 R C 2.032 178.393 176.300 0.102 0.000 1.139 163 R CA 2.220 58.359 56.100 0.066 0.000 0.952 163 R CB -0.570 29.670 30.300 -0.101 0.000 0.854 163 R HN 0.790 nan 8.270 nan 0.000 0.436 164 H N -1.794 117.282 119.070 0.010 0.000 2.353 164 H HA -0.142 4.371 4.556 -0.072 0.000 0.300 164 H C 1.765 177.091 175.328 -0.003 0.000 1.090 164 H CA 1.353 57.415 56.048 0.023 0.000 1.327 164 H CB -0.047 29.710 29.762 -0.008 0.000 1.383 164 H HN 0.214 nan 8.280 nan 0.000 0.508 165 F N 0.727 120.584 119.950 -0.156 0.000 2.367 165 F HA -0.134 4.330 4.527 -0.104 0.000 0.298 165 F C 2.265 177.990 175.800 -0.126 0.000 1.094 165 F CA 0.852 58.716 58.000 -0.227 0.000 1.409 165 F CB -0.093 38.648 39.000 -0.432 0.000 1.064 165 F HN 0.234 nan 8.300 nan 0.000 0.528 166 H N -0.765 118.338 119.070 0.054 0.000 2.352 166 H HA -0.139 4.353 4.556 -0.108 0.000 0.299 166 H C 2.180 177.548 175.328 0.066 0.000 1.097 166 H CA 1.974 58.080 56.048 0.096 0.000 1.311 166 H CB -0.848 29.042 29.762 0.215 0.000 1.377 166 H HN 0.198 nan 8.280 nan 0.000 0.504 167 T N 0.680 115.340 114.554 0.176 0.000 2.746 167 T HA -0.080 4.228 4.350 -0.070 0.000 0.267 167 T C 2.464 177.204 174.700 0.066 0.000 1.039 167 T CA 1.123 63.310 62.100 0.144 0.000 1.142 167 T CB -0.397 68.577 68.868 0.176 0.000 0.866 167 T HN 0.081 nan 8.240 nan 0.000 0.444 168 V N 1.515 121.388 119.914 -0.069 0.000 2.287 168 V HA -0.163 3.915 4.120 -0.070 0.000 0.248 168 V C 2.381 178.433 176.094 -0.069 0.000 1.053 168 V CA 1.521 63.757 62.300 -0.105 0.000 1.027 168 V CB -0.657 30.970 31.823 -0.327 0.000 0.646 168 V HN 0.486 nan 8.190 nan 0.000 0.447 169 I N -0.272 120.102 120.570 -0.327 0.000 2.208 169 I HA -0.218 3.910 4.170 -0.070 0.000 0.245 169 I C 2.627 178.856 176.117 0.187 0.000 1.097 169 I CA 1.423 62.650 61.300 -0.121 0.000 1.363 169 I CB -0.449 37.207 38.000 -0.575 0.000 1.051 169 I HN 0.304 nan 8.210 nan 0.000 0.413 170 E N 0.829 121.147 120.200 0.197 0.000 2.150 170 E HA -0.151 4.157 4.350 -0.070 0.000 0.193 170 E C 2.314 179.056 176.600 0.238 0.000 0.985 170 E CA 1.303 57.863 56.400 0.266 0.000 0.814 170 E CB -0.248 29.595 29.700 0.239 0.000 0.752 170 E HN 0.519 nan 8.360 nan 0.000 0.466 171 A N 0.285 123.219 122.820 0.190 0.000 1.930 171 A HA -0.169 4.109 4.320 -0.070 0.000 0.217 171 A C 1.952 179.586 177.584 0.082 0.000 1.175 171 A CA 0.959 53.070 52.037 0.124 0.000 0.627 171 A CB -0.711 18.341 19.000 0.088 0.000 0.815 171 A HN 0.187 nan 8.150 nan 0.000 0.443 172 Y N 0.081 120.355 120.300 -0.044 0.000 2.165 172 Y HA -0.219 4.296 4.550 -0.059 0.000 0.286 172 Y C 2.268 178.222 175.900 0.090 0.000 1.155 172 Y CA 1.691 59.674 58.100 -0.196 0.000 1.164 172 Y CB -0.608 37.620 38.460 -0.386 0.000 0.978 172 Y HN 0.489 nan 8.280 nan 0.000 0.513 173 D N -0.491 120.197 120.400 0.481 0.000 2.117 173 D HA -0.150 4.448 4.640 -0.070 0.000 0.197 173 D C 2.143 178.569 176.300 0.211 0.000 0.987 173 D CA 1.302 55.583 54.000 0.469 0.000 0.829 173 D CB 0.009 41.116 40.800 0.512 0.000 0.961 173 D HN 0.140 nan 8.370 nan 0.000 0.460 174 R N 0.165 120.805 120.500 0.232 0.000 2.091 174 R HA -0.110 4.188 4.340 -0.070 0.000 0.238 174 R C 2.308 178.689 176.300 0.134 0.000 1.136 174 R CA 1.278 57.511 56.100 0.222 0.000 0.959 174 R CB -0.242 30.160 30.300 0.169 0.000 0.856 174 R HN 0.418 nan 8.270 nan 0.000 0.437 175 E N -0.085 120.105 120.200 -0.018 0.000 2.077 175 E HA -0.207 4.101 4.350 -0.070 0.000 0.193 175 E C 1.729 178.332 176.600 0.006 0.000 0.989 175 E CA 1.047 57.367 56.400 -0.132 0.000 0.800 175 E CB -0.183 29.218 29.700 -0.499 0.000 0.746 175 E HN 0.250 nan 8.360 nan 0.000 0.452 176 F N 1.495 121.297 119.950 -0.247 0.000 2.095 176 F HA -0.266 4.228 4.527 -0.056 0.000 0.298 176 F C 2.374 177.996 175.800 -0.296 0.000 1.104 176 F CA 1.718 59.423 58.000 -0.492 0.000 1.232 176 F CB 0.019 38.510 39.000 -0.849 0.000 0.987 176 F HN 0.098 nan 8.300 nan 0.000 0.475 177 H N -0.327 118.906 119.070 0.271 0.000 2.428 177 H HA -0.058 4.455 4.556 -0.073 0.000 0.296 177 H C 1.963 177.339 175.328 0.079 0.000 1.062 177 H CA 1.242 57.408 56.048 0.197 0.000 1.350 177 H CB -0.756 29.136 29.762 0.217 0.000 1.403 177 H HN 0.309 nan 8.280 nan 0.000 0.533 178 N N 1.269 120.083 118.700 0.189 0.000 2.084 178 N HA -0.110 4.588 4.740 -0.070 0.000 0.190 178 N C 2.068 177.579 175.510 0.000 0.000 1.030 178 N CA 0.825 53.950 53.050 0.125 0.000 0.849 178 N CB -0.227 38.395 38.487 0.224 0.000 1.012 178 N HN 0.358 nan 8.380 nan 0.000 0.423 179 R N -0.121 120.343 120.500 -0.059 0.000 2.092 179 R HA 0.042 4.340 4.340 -0.070 0.000 0.231 179 R C 2.004 178.184 176.300 -0.201 0.000 1.119 179 R CA 1.273 57.268 56.100 -0.175 0.000 0.970 179 R CB -0.324 29.827 30.300 -0.247 0.000 0.864 179 R HN 0.193 nan 8.270 nan 0.000 0.440 180 T N 0.558 114.974 114.554 -0.230 0.000 2.821 180 T HA -0.075 4.233 4.350 -0.070 0.000 0.267 180 T C 1.533 176.199 174.700 -0.057 0.000 1.046 180 T CA 1.155 63.149 62.100 -0.176 0.000 1.139 180 T CB -0.032 68.749 68.868 -0.145 0.000 0.871 180 T HN 0.254 nan 8.240 nan 0.000 0.454 181 R N 0.177 120.671 120.500 -0.009 0.000 2.310 181 R HA 0.285 4.583 4.340 -0.070 0.000 0.202 181 R C 1.723 178.013 176.300 -0.015 0.000 0.933 181 R CA 0.460 56.566 56.100 0.011 0.000 1.054 181 R CB 0.216 30.545 30.300 0.050 0.000 0.985 181 R HN 0.417 nan 8.270 nan 0.000 0.489 182 G N 1.422 110.193 108.800 -0.048 0.000 2.159 182 G HA2 -0.282 3.636 3.960 -0.070 0.000 0.256 182 G HA3 -0.282 3.636 3.960 -0.070 0.000 0.256 182 G C 0.180 175.045 174.900 -0.059 0.000 0.977 182 G CA -0.161 44.900 45.100 -0.064 0.000 0.652 182 G HN 0.247 nan 8.290 nan 0.000 0.531 183 I N 1.075 121.624 120.570 -0.036 0.000 2.416 183 I HA 0.343 4.471 4.170 -0.070 0.000 0.288 183 I C 0.625 176.712 176.117 -0.049 0.000 1.051 183 I CA -0.656 60.639 61.300 -0.010 0.000 1.375 183 I CB 1.478 39.499 38.000 0.035 0.000 1.407 183 I HN -0.123 nan 8.210 nan 0.000 0.516 184 V N 8.804 128.702 119.914 -0.026 0.000 2.364 184 V HA 0.257 4.335 4.120 -0.070 0.000 0.272 184 V C -1.974 174.210 176.094 0.151 0.000 1.036 184 V CA -1.714 60.558 62.300 -0.047 0.000 0.880 184 V CB 0.962 32.703 31.823 -0.136 0.000 0.991 184 V HN 0.589 nan 8.190 nan 0.000 0.460 185 P HA 0.153 nan 4.420 nan 0.000 0.269 185 P C 0.465 177.849 177.300 0.141 0.000 1.215 185 P CA 0.207 63.399 63.100 0.152 0.000 0.780 185 P CB 0.500 32.342 31.700 0.236 0.000 0.898 186 G N 0.540 109.301 108.800 -0.064 0.000 2.667 186 G HA2 0.160 4.078 3.960 -0.070 0.000 0.250 186 G HA3 0.160 4.078 3.960 -0.070 0.000 0.250 186 G C 1.211 176.115 174.900 0.006 0.000 1.212 186 G CA -0.584 44.375 45.100 -0.236 0.000 0.874 186 G HN 0.288 nan 8.290 nan 0.000 0.561 187 V N 0.111 120.015 119.914 -0.017 0.000 2.261 187 V HA -0.143 3.935 4.120 -0.070 0.000 0.246 187 V C 2.773 178.907 176.094 0.067 0.000 1.047 187 V CA 2.443 64.737 62.300 -0.011 0.000 1.015 187 V CB -0.486 31.249 31.823 -0.148 0.000 0.642 187 V HN 0.761 nan 8.190 nan 0.000 0.446 188 E N 0.323 120.552 120.200 0.049 0.000 2.106 188 E HA -0.213 4.095 4.350 -0.070 0.000 0.192 188 E C 2.227 178.869 176.600 0.070 0.000 0.984 188 E CA 1.579 58.015 56.400 0.061 0.000 0.806 188 E CB -0.316 29.414 29.700 0.050 0.000 0.750 188 E HN 0.665 nan 8.360 nan 0.000 0.458 189 E N -1.054 119.185 120.200 0.065 0.000 2.085 189 E HA -0.260 4.047 4.350 -0.070 0.000 0.194 189 E C 1.986 178.643 176.600 0.096 0.000 0.994 189 E CA 1.269 57.712 56.400 0.072 0.000 0.801 189 E CB -0.369 29.369 29.700 0.064 0.000 0.743 189 E HN 0.432 nan 8.360 nan 0.000 0.453 190 Y N 1.178 121.498 120.300 0.034 0.000 2.145 190 Y HA -0.174 4.334 4.550 -0.070 0.000 0.286 190 Y C 2.018 177.955 175.900 0.062 0.000 1.145 190 Y CA 1.674 59.806 58.100 0.053 0.000 1.148 190 Y CB -0.307 38.169 38.460 0.026 0.000 0.981 190 Y HN 0.022 nan 8.280 nan 0.000 0.507 191 L N 0.226 121.441 121.223 -0.012 0.000 2.083 191 L HA -0.215 4.082 4.340 -0.070 0.000 0.209 191 L C 2.596 179.439 176.870 -0.046 0.000 1.083 191 L CA 1.922 56.753 54.840 -0.016 0.000 0.752 191 L CB -0.605 41.531 42.059 0.128 0.000 0.899 191 L HN 0.337 nan 8.230 nan 0.000 0.433 192 E N 0.513 120.702 120.200 -0.018 0.000 2.047 192 E HA -0.267 4.041 4.350 -0.070 0.000 0.191 192 E C 2.239 178.799 176.600 -0.067 0.000 0.987 192 E CA 1.140 57.539 56.400 -0.001 0.000 0.799 192 E CB -0.037 29.685 29.700 0.036 0.000 0.752 192 E HN 0.293 nan 8.360 nan 0.000 0.449 193 L N 1.324 122.479 121.223 -0.113 0.000 2.079 193 L HA -0.159 4.139 4.340 -0.070 0.000 0.210 193 L C 2.432 179.161 176.870 -0.234 0.000 1.081 193 L CA 1.695 56.453 54.840 -0.136 0.000 0.752 193 L CB -0.390 41.606 42.059 -0.104 0.000 0.896 193 L HN 0.000 nan 8.230 nan 0.000 0.433 194 R N -0.038 120.215 120.500 -0.411 0.000 2.148 194 R HA -0.042 4.255 4.340 -0.070 0.000 0.227 194 R C 2.245 178.359 176.300 -0.309 0.000 1.103 194 R CA 1.248 57.121 56.100 -0.378 0.000 0.983 194 R CB -0.366 29.615 30.300 -0.532 0.000 0.874 194 R HN 0.381 nan 8.270 nan 0.000 0.451 195 R N -0.319 119.902 120.500 -0.465 0.000 2.237 195 R HA -0.023 4.275 4.340 -0.070 0.000 0.219 195 R C 1.625 177.620 176.300 -0.508 0.000 1.080 195 R CA 1.182 56.692 56.100 -0.984 0.000 0.995 195 R CB -0.098 29.887 30.300 -0.526 0.000 0.875 195 R HN 0.274 nan 8.270 nan 0.000 0.462 196 L N -0.952 120.165 121.223 -0.177 0.000 2.362 196 L HA 0.024 4.322 4.340 -0.070 0.000 0.204 196 L C 2.450 179.370 176.870 0.084 0.000 1.060 196 L CA 0.945 55.779 54.840 -0.010 0.000 0.827 196 L CB -0.516 41.569 42.059 0.043 0.000 1.027 196 L HN 0.180 nan 8.230 nan 0.000 0.474 197 T N -2.632 111.948 114.554 0.043 0.000 2.951 197 T HA -0.156 4.152 4.350 -0.070 0.000 0.268 197 T C 1.560 176.407 174.700 0.245 0.000 1.073 197 T CA 0.785 62.942 62.100 0.095 0.000 1.134 197 T CB -0.423 68.338 68.868 -0.177 0.000 0.884 197 T HN 0.165 nan 8.240 nan 0.000 0.479 198 F N 2.159 122.163 119.950 0.090 0.000 2.710 198 F HA 0.564 5.050 4.527 -0.067 0.000 0.298 198 F C 1.558 177.555 175.800 0.329 0.000 1.137 198 F CA -0.367 57.756 58.000 0.204 0.000 1.444 198 F CB -0.260 38.894 39.000 0.256 0.000 1.111 198 F HN 0.393 nan 8.300 nan 0.000 0.580 199 A N -0.185 122.784 122.820 0.249 0.000 2.869 199 A HA -0.328 3.950 4.320 -0.070 0.000 0.280 199 A C 1.157 178.702 177.584 -0.064 0.000 1.458 199 A CA 1.064 53.133 52.037 0.052 0.000 0.776 199 A CB -2.989 16.035 19.000 0.041 0.000 1.028 199 A HN 0.616 nan 8.150 nan 0.000 0.547 200 H N -1.620 117.325 119.070 -0.209 0.000 2.297 200 H HA -0.255 4.259 4.556 -0.071 0.000 0.289 200 H C 1.627 176.648 175.328 -0.513 0.000 1.105 200 H CA 2.821 58.575 56.048 -0.490 0.000 1.219 200 H CB -0.303 28.567 29.762 -1.486 0.000 1.351 200 H HN 0.901 nan 8.280 nan 0.000 0.481 201 W N -0.570 120.789 121.300 0.097 0.000 2.770 201 W HA 0.059 4.674 4.660 -0.075 0.000 0.256 201 W C 1.933 178.382 176.519 -0.116 0.000 1.291 201 W CA -0.405 56.852 57.345 -0.147 0.000 1.396 201 W CB 0.090 29.149 29.460 -0.668 0.000 1.114 201 W HN 0.079 nan 8.180 nan 0.000 0.637 202 I N -0.284 120.250 120.570 -0.060 0.000 2.193 202 I HA -0.203 3.925 4.170 -0.070 0.000 0.240 202 I C 1.782 177.890 176.117 -0.016 0.000 1.084 202 I CA 1.416 62.619 61.300 -0.162 0.000 1.365 202 I CB -1.584 36.176 38.000 -0.401 0.000 1.064 202 I HN 0.161 nan 8.210 nan 0.000 0.410 203 W N 1.146 122.616 121.300 0.283 0.000 2.342 203 W HA -0.182 4.441 4.660 -0.062 0.000 0.297 203 W C 2.627 179.331 176.519 0.307 0.000 1.213 203 W CA 1.011 58.528 57.345 0.286 0.000 1.251 203 W CB -1.138 28.401 29.460 0.131 0.000 1.136 203 W HN 0.011 nan 8.180 nan 0.000 0.526 204 T N -0.091 114.743 114.554 0.467 0.000 2.812 204 T HA -0.172 4.135 4.350 -0.070 0.000 0.264 204 T C 1.111 176.108 174.700 0.495 0.000 1.042 204 T CA 1.609 63.996 62.100 0.478 0.000 1.140 204 T CB -0.478 68.732 68.868 0.571 0.000 0.870 204 T HN 0.030 nan 8.240 nan 0.000 0.445 205 D N 1.380 122.069 120.400 0.481 0.000 2.123 205 D HA -0.032 4.566 4.640 -0.070 0.000 0.196 205 D C 1.947 178.674 176.300 0.711 0.000 0.992 205 D CA 0.818 55.158 54.000 0.567 0.000 0.833 205 D CB -0.331 40.700 40.800 0.386 0.000 0.954 205 D HN 0.324 nan 8.370 nan 0.000 0.455 206 L N 0.336 121.876 121.223 0.527 0.000 2.465 206 L HA -0.038 4.260 4.340 -0.070 0.000 0.224 206 L C 2.298 179.161 176.870 -0.011 0.000 1.145 206 L CA 0.016 55.011 54.840 0.258 0.000 0.834 206 L CB -0.157 41.951 42.059 0.081 0.000 0.944 206 L HN 0.028 nan 8.230 nan 0.000 0.451 207 L N -0.406 120.971 121.223 0.256 0.000 2.079 207 L HA -0.229 4.069 4.340 -0.070 0.000 0.210 207 L C 2.417 179.352 176.870 0.108 0.000 1.081 207 L CA 1.369 56.349 54.840 0.234 0.000 0.752 207 L CB -0.387 41.864 42.059 0.322 0.000 0.896 207 L HN 0.322 nan 8.230 nan 0.000 0.433 208 E N -0.059 120.224 120.200 0.137 0.000 2.047 208 E HA -0.165 4.143 4.350 -0.070 0.000 0.191 208 E C -0.689 175.771 176.600 -0.233 0.000 0.987 208 E CA 1.141 57.547 56.400 0.010 0.000 0.799 208 E CB -0.862 28.908 29.700 0.117 0.000 0.752 208 E HN 0.467 nan 8.360 nan 0.000 0.449 209 P HA -0.037 nan 4.420 nan 0.000 0.221 209 P C 1.075 178.123 177.300 -0.419 0.000 1.150 209 P CA 1.159 63.944 63.100 -0.526 0.000 0.800 209 P CB 0.177 31.463 31.700 -0.690 0.000 0.787 210 S N 0.413 115.910 115.700 -0.339 0.000 2.419 210 S HA -0.074 4.354 4.470 -0.070 0.000 0.233 210 S C 1.850 176.373 174.600 -0.128 0.000 1.016 210 S CA 1.734 59.787 58.200 -0.245 0.000 0.974 210 S CB -0.621 62.471 63.200 -0.181 0.000 0.786 210 S HN 0.391 nan 8.310 nan 0.000 0.492 211 S N -0.412 115.231 115.700 -0.094 0.000 2.554 211 S HA 0.490 4.918 4.470 -0.070 0.000 0.226 211 S C 1.162 175.711 174.600 -0.085 0.000 0.980 211 S CA 0.309 58.477 58.200 -0.054 0.000 0.939 211 S CB 0.517 63.722 63.200 0.009 0.000 0.832 211 S HN 0.661 nan 8.310 nan 0.000 0.486 212 G N 0.420 109.133 108.800 -0.145 0.000 2.137 212 G HA2 -0.238 3.680 3.960 -0.070 0.000 0.237 212 G HA3 -0.238 3.680 3.960 -0.070 0.000 0.237 212 G C -0.062 174.767 174.900 -0.118 0.000 1.002 212 G CA -0.149 44.863 45.100 -0.146 0.000 0.702 212 G HN 1.125 nan 8.290 nan 0.000 0.515 213 C N 0.169 119.400 119.300 -0.115 0.000 2.716 213 C HA 0.612 5.029 4.460 -0.070 0.000 0.366 213 C C 0.124 175.076 174.990 -0.063 0.000 1.073 213 C CA -0.752 58.221 59.018 -0.075 0.000 1.260 213 C CB 1.264 28.980 27.740 -0.040 0.000 1.755 213 C HN 0.572 nan 8.230 nan 0.000 0.475 214 E N 5.284 125.455 120.200 -0.049 0.000 2.217 214 E HA 0.330 4.638 4.350 -0.070 0.000 0.279 214 E C -0.654 175.982 176.600 0.060 0.000 1.068 214 E CA -0.169 56.255 56.400 0.041 0.000 0.882 214 E CB 0.563 30.319 29.700 0.095 0.000 1.039 214 E HN 0.728 nan 8.360 nan 0.000 0.418 215 L N 6.792 128.064 121.223 0.083 0.000 2.380 215 L HA 0.266 4.564 4.340 -0.070 0.000 0.273 215 L C -1.919 174.976 176.870 0.043 0.000 1.138 215 L CA -2.024 52.835 54.840 0.033 0.000 0.832 215 L CB 0.482 42.526 42.059 -0.025 0.000 1.124 215 L HN 0.484 nan 8.230 nan 0.000 0.454 216 P HA 0.015 nan 4.420 nan 0.000 0.269 216 P C -0.058 177.261 177.300 0.030 0.000 1.215 216 P CA -0.249 62.871 63.100 0.033 0.000 0.780 216 P CB 0.591 32.310 31.700 0.032 0.000 0.898 217 D N 1.664 122.083 120.400 0.032 0.000 2.133 217 D HA -0.193 4.404 4.640 -0.070 0.000 0.195 217 D C 1.849 178.168 176.300 0.031 0.000 0.997 217 D CA 1.993 56.009 54.000 0.028 0.000 0.840 217 D CB -0.626 40.187 40.800 0.020 0.000 0.947 217 D HN 0.386 nan 8.370 nan 0.000 0.452 218 A N 0.055 122.901 122.820 0.043 0.000 2.067 218 A HA -0.061 4.217 4.320 -0.070 0.000 0.219 218 A C 2.378 180.032 177.584 0.115 0.000 1.158 218 A CA 0.858 52.932 52.037 0.061 0.000 0.661 218 A CB -0.166 18.874 19.000 0.067 0.000 0.801 218 A HN 0.165 nan 8.150 nan 0.000 0.452 219 V N 0.624 120.607 119.914 0.115 0.000 2.436 219 V HA -0.142 3.936 4.120 -0.070 0.000 0.240 219 V C 2.546 178.647 176.094 0.013 0.000 1.040 219 V CA 1.639 64.059 62.300 0.200 0.000 1.052 219 V CB -0.660 31.225 31.823 0.104 0.000 0.707 219 V HN 0.779 nan 8.190 nan 0.000 0.469 220 R N 0.965 121.371 120.500 -0.157 0.000 2.235 220 R HA -0.032 4.266 4.340 -0.070 0.000 0.213 220 R C 1.571 177.874 176.300 0.005 0.000 1.059 220 R CA 1.107 56.981 56.100 -0.377 0.000 0.997 220 R CB -0.295 29.879 30.300 -0.211 0.000 0.884 220 R HN 0.371 nan 8.270 nan 0.000 0.462 221 K N 0.616 121.043 120.400 0.044 0.000 2.374 221 K HA 0.050 4.328 4.320 -0.070 0.000 0.196 221 K C -0.011 176.623 176.600 0.056 0.000 1.023 221 K CA -0.295 56.032 56.287 0.067 0.000 1.103 221 K CB 0.121 32.635 32.500 0.024 0.000 0.848 221 K HN 0.205 nan 8.250 nan 0.000 0.528 222 H N 2.288 121.318 119.070 -0.067 0.000 3.094 222 H HA -0.017 4.497 4.556 -0.071 0.000 0.320 222 H C -1.944 173.332 175.328 -0.087 0.000 1.000 222 H CA -0.977 54.942 56.048 -0.215 0.000 1.413 222 H CB 1.226 30.597 29.762 -0.652 0.000 1.405 222 H HN -0.095 nan 8.280 nan 0.000 0.586 223 P HA -0.127 nan 4.420 nan 0.000 0.218 223 P C 1.011 178.406 177.300 0.158 0.000 1.148 223 P CA 2.071 65.160 63.100 -0.017 0.000 0.822 223 P CB 0.088 31.713 31.700 -0.124 0.000 0.784 224 A N -1.777 121.251 122.820 0.346 0.000 1.929 224 A HA -0.179 4.099 4.320 -0.070 0.000 0.216 224 A C 2.257 179.987 177.584 0.244 0.000 1.176 224 A CA 1.074 53.259 52.037 0.246 0.000 0.628 224 A CB -1.764 17.358 19.000 0.203 0.000 0.816 224 A HN 0.145 nan 8.150 nan 0.000 0.444 225 Y N 0.363 120.773 120.300 0.184 0.000 2.145 225 Y HA -0.202 4.305 4.550 -0.071 0.000 0.286 225 Y C 2.631 178.663 175.900 0.221 0.000 1.145 225 Y CA 1.888 60.114 58.100 0.209 0.000 1.148 225 Y CB -0.053 38.553 38.460 0.244 0.000 0.981 225 Y HN 0.136 nan 8.280 nan 0.000 0.507 226 R N 0.058 120.795 120.500 0.395 0.000 2.073 226 R HA -0.182 4.115 4.340 -0.070 0.000 0.234 226 R C 2.306 178.753 176.300 0.246 0.000 1.134 226 R CA 1.693 57.971 56.100 0.296 0.000 0.952 226 R CB -0.601 29.812 30.300 0.190 0.000 0.850 226 R HN 0.261 nan 8.270 nan 0.000 0.433 227 R N 0.938 121.561 120.500 0.205 0.000 2.075 227 R HA 0.016 4.314 4.340 -0.070 0.000 0.232 227 R C 1.987 178.422 176.300 0.225 0.000 1.126 227 R CA 1.787 58.005 56.100 0.196 0.000 0.963 227 R CB -0.713 29.676 30.300 0.148 0.000 0.858 227 R HN 0.188 nan 8.270 nan 0.000 0.435 228 A N 0.375 123.307 122.820 0.186 0.000 1.902 228 A HA -0.007 4.271 4.320 -0.070 0.000 0.217 228 A C 2.380 180.177 177.584 0.355 0.000 1.181 228 A CA 1.737 53.928 52.037 0.256 0.000 0.623 228 A CB -1.053 18.003 19.000 0.093 0.000 0.818 228 A HN 0.488 nan 8.150 nan 0.000 0.443 229 A N -0.362 122.587 122.820 0.215 0.000 1.902 229 A HA -0.029 4.249 4.320 -0.070 0.000 0.217 229 A C 2.152 179.925 177.584 0.315 0.000 1.181 229 A CA 1.751 53.939 52.037 0.253 0.000 0.623 229 A CB -0.650 18.517 19.000 0.278 0.000 0.818 229 A HN 0.784 nan 8.150 nan 0.000 0.443 230 L N -0.219 121.234 121.223 0.382 0.000 2.017 230 L HA -0.094 4.204 4.340 -0.070 0.000 0.208 230 L C 2.242 179.193 176.870 0.135 0.000 1.073 230 L CA 1.790 56.851 54.840 0.369 0.000 0.745 230 L CB -0.517 41.803 42.059 0.434 0.000 0.894 230 L HN 0.382 nan 8.230 nan 0.000 0.432 231 L N -1.014 120.328 121.223 0.199 0.000 2.141 231 L HA -0.161 4.137 4.340 -0.070 0.000 0.209 231 L C 2.473 179.335 176.870 -0.014 0.000 1.094 231 L CA 1.169 56.100 54.840 0.153 0.000 0.763 231 L CB -0.652 41.633 42.059 0.376 0.000 0.908 231 L HN 0.257 nan 8.230 nan 0.000 0.437 232 S N -0.652 115.050 115.700 0.002 0.000 2.368 232 S HA -0.188 4.240 4.470 -0.070 0.000 0.225 232 S C 1.967 176.334 174.600 -0.389 0.000 1.030 232 S CA 1.086 59.062 58.200 -0.373 0.000 0.999 232 S CB -0.140 63.031 63.200 -0.049 0.000 0.844 232 S HN 0.429 nan 8.310 nan 0.000 0.459 233 Q N 0.823 120.439 119.800 -0.306 0.000 2.137 233 Q HA 0.029 4.327 4.340 -0.070 0.000 0.198 233 Q C 2.101 177.542 176.000 -0.932 0.000 0.960 233 Q CA 0.807 56.256 55.803 -0.590 0.000 0.847 233 Q CB -0.423 27.674 28.738 -1.067 0.000 0.915 233 Q HN 0.522 nan 8.270 nan 0.000 0.448 234 E N 0.380 120.108 120.200 -0.787 0.000 2.085 234 E HA -0.161 4.147 4.350 -0.070 0.000 0.194 234 E C 1.833 177.668 176.600 -1.276 0.000 0.994 234 E CA 0.642 56.332 56.400 -1.183 0.000 0.801 234 E CB -0.445 28.537 29.700 -1.197 0.000 0.743 234 E HN 0.306 nan 8.360 nan 0.000 0.453 235 F N 1.766 121.171 119.950 -0.907 0.000 2.069 235 F HA -0.241 4.243 4.527 -0.070 0.000 0.298 235 F C 2.315 177.685 175.800 -0.716 0.000 1.113 235 F CA 1.914 59.491 58.000 -0.705 0.000 1.214 235 F CB -0.375 38.100 39.000 -0.875 0.000 0.978 235 F HN -0.011 nan 8.300 nan 0.000 0.474 236 A N 0.385 122.698 122.820 -0.845 0.000 1.902 236 A HA -0.024 4.254 4.320 -0.070 0.000 0.217 236 A C 2.396 179.347 177.584 -1.054 0.000 1.181 236 A CA 1.816 53.303 52.037 -0.917 0.000 0.623 236 A CB -1.595 16.863 19.000 -0.903 0.000 0.818 236 A HN 0.560 nan 8.150 nan 0.000 0.443 237 A N -1.249 120.693 122.820 -1.464 0.000 1.898 237 A HA -0.101 4.176 4.320 -0.070 0.000 0.216 237 A C 1.958 179.263 177.584 -0.465 0.000 1.181 237 A CA 1.444 52.658 52.037 -1.371 0.000 0.620 237 A CB -0.740 17.626 19.000 -1.057 0.000 0.819 237 A HN 0.740 nan 8.150 nan 0.000 0.442 238 W N -1.881 119.125 121.300 -0.490 0.000 2.518 238 W HA 0.009 4.626 4.660 -0.071 0.000 0.273 238 W C 2.017 178.284 176.519 -0.419 0.000 1.247 238 W CA 0.407 57.555 57.345 -0.330 0.000 1.288 238 W CB -1.382 27.947 29.460 -0.218 0.000 1.107 238 W HN 0.557 nan 8.180 nan 0.000 0.586 239 Y N 1.969 121.924 120.300 -0.574 0.000 2.263 239 Y HA -0.202 4.305 4.550 -0.071 0.000 0.292 239 Y C 2.510 177.963 175.900 -0.746 0.000 1.130 239 Y CA 2.033 59.702 58.100 -0.718 0.000 1.179 239 Y CB -0.818 36.976 38.460 -1.110 0.000 0.998 239 Y HN -0.072 nan 8.280 nan 0.000 0.532 240 N N 0.313 118.604 118.700 -0.683 0.000 2.104 240 N HA -0.218 4.480 4.740 -0.070 0.000 0.190 240 N C 1.156 176.413 175.510 -0.422 0.000 1.024 240 N CA 1.935 54.616 53.050 -0.615 0.000 0.853 240 N CB -0.257 38.230 38.487 0.000 0.000 1.008 240 N HN 0.357 nan 8.380 nan 0.000 0.424 241 D N 0.924 121.175 120.400 -0.248 0.000 2.123 241 D HA -0.151 4.447 4.640 -0.070 0.000 0.196 241 D C 1.992 178.126 176.300 -0.277 0.000 0.992 241 D CA 0.530 54.432 54.000 -0.163 0.000 0.833 241 D CB -0.461 40.301 40.800 -0.064 0.000 0.954 241 D HN 0.259 nan 8.370 nan 0.000 0.455 242 L N 0.238 121.229 121.223 -0.386 0.000 2.017 242 L HA -0.153 4.145 4.340 -0.070 0.000 0.208 242 L C 2.082 178.671 176.870 -0.469 0.000 1.073 242 L CA 1.668 56.266 54.840 -0.404 0.000 0.745 242 L CB -0.333 41.459 42.059 -0.445 0.000 0.894 242 L HN 0.078 nan 8.230 nan 0.000 0.432 243 C N -1.125 117.751 119.300 -0.707 0.000 2.485 243 C HA 0.044 4.462 4.460 -0.070 0.000 0.278 243 C C 2.819 177.571 174.990 -0.397 0.000 1.356 243 C CA 0.687 59.330 59.018 -0.625 0.000 1.747 243 C CB -1.105 26.078 27.740 -0.928 0.000 2.001 243 C HN 0.757 nan 8.230 nan 0.000 0.501 244 S N 0.465 115.958 115.700 -0.344 0.000 2.575 244 S HA 0.038 4.466 4.470 -0.070 0.000 0.215 244 S C 1.494 176.073 174.600 -0.035 0.000 0.966 244 S CA 0.180 58.333 58.200 -0.079 0.000 0.911 244 S CB -0.474 62.772 63.200 0.075 0.000 0.780 244 S HN 0.423 nan 8.310 nan 0.000 0.514 245 L N 2.801 123.951 121.223 -0.121 0.000 2.013 245 L HA 0.081 4.379 4.340 -0.070 0.000 0.212 245 L C -1.104 175.721 176.870 -0.076 0.000 1.073 245 L CA 1.976 56.753 54.840 -0.105 0.000 0.753 245 L CB -1.317 40.654 42.059 -0.146 0.000 0.890 245 L HN 0.159 nan 8.230 nan 0.000 0.432 246 P HA -0.214 nan 4.420 nan 0.000 0.216 246 P C 1.359 178.634 177.300 -0.041 0.000 1.153 246 P CA 1.752 64.807 63.100 -0.076 0.000 0.848 246 P CB -0.184 31.454 31.700 -0.102 0.000 0.787 247 K N 0.509 120.912 120.400 0.005 0.000 2.147 247 K HA -0.174 4.104 4.320 -0.070 0.000 0.205 247 K C 1.748 178.409 176.600 0.101 0.000 1.049 247 K CA 1.552 57.895 56.287 0.092 0.000 0.936 247 K CB -0.348 32.292 32.500 0.232 0.000 0.722 247 K HN 0.094 nan 8.250 nan 0.000 0.446 248 E N 0.715 120.953 120.200 0.064 0.000 2.072 248 E HA -0.095 4.213 4.350 -0.070 0.000 0.190 248 E C 2.113 178.703 176.600 -0.017 0.000 0.982 248 E CA 1.183 57.603 56.400 0.033 0.000 0.803 248 E CB -0.083 29.630 29.700 0.023 0.000 0.755 248 E HN 0.340 nan 8.360 nan 0.000 0.453 249 I N 1.292 121.838 120.570 -0.039 0.000 2.226 249 I HA -0.278 3.850 4.170 -0.070 0.000 0.245 249 I C 2.526 178.617 176.117 -0.042 0.000 1.100 249 I CA 1.013 62.278 61.300 -0.059 0.000 1.374 249 I CB -0.280 37.678 38.000 -0.071 0.000 1.057 249 I HN 0.083 nan 8.210 nan 0.000 0.413 250 A N 0.519 123.328 122.820 -0.018 0.000 1.972 250 A HA -0.093 4.185 4.320 -0.070 0.000 0.219 250 A C 2.209 179.795 177.584 0.003 0.000 1.169 250 A CA 1.803 53.840 52.037 0.000 0.000 0.635 250 A CB -1.064 17.954 19.000 0.030 0.000 0.810 250 A HN 0.486 nan 8.150 nan 0.000 0.446 251 G N -1.684 107.121 108.800 0.008 0.000 3.284 251 G HA2 0.313 4.231 3.960 -0.070 0.000 0.236 251 G HA3 0.313 4.231 3.960 -0.070 0.000 0.236 251 G C 0.001 174.864 174.900 -0.063 0.000 1.158 251 G CA 0.600 45.688 45.100 -0.020 0.000 0.774 251 G HN 0.362 nan 8.290 nan 0.000 0.545 252 D N 0.005 120.364 120.400 -0.068 0.000 2.911 252 D HA -0.159 4.439 4.640 -0.070 0.000 0.227 252 D C 0.516 176.748 176.300 -0.112 0.000 1.164 252 D CA 1.409 55.351 54.000 -0.096 0.000 0.782 252 D CB -0.681 40.054 40.800 -0.109 0.000 1.094 252 D HN 0.605 nan 8.370 nan 0.000 0.425 253 E N 0.232 120.381 120.200 -0.085 0.000 2.360 253 E HA 0.266 4.574 4.350 -0.070 0.000 0.269 253 E C 1.236 177.759 176.600 -0.128 0.000 1.022 253 E CA -0.184 56.170 56.400 -0.076 0.000 0.887 253 E CB 1.233 30.927 29.700 -0.010 0.000 0.990 253 E HN 0.047 nan 8.360 nan 0.000 0.426 254 V N 1.258 121.041 119.914 -0.218 0.000 3.643 254 V HA 0.315 4.393 4.120 -0.070 0.000 0.280 254 V C -0.064 175.789 176.094 -0.402 0.000 1.351 254 V CA 0.015 62.115 62.300 -0.334 0.000 1.073 254 V CB -0.799 30.776 31.823 -0.413 0.000 0.863 254 V HN 0.605 nan 8.190 nan 0.000 0.436 255 H N 3.257 122.288 119.070 -0.064 0.000 2.690 255 H HA 0.733 5.249 4.556 -0.067 0.000 0.289 255 H C -0.208 175.076 175.328 -0.073 0.000 1.089 255 H CA 0.148 56.200 56.048 0.007 0.000 1.299 255 H CB 0.244 30.087 29.762 0.136 0.000 1.405 255 H HN 0.424 nan 8.280 nan 0.000 0.463 256 N N 3.150 121.606 118.700 -0.407 0.000 3.126 256 N HA -0.080 4.618 4.740 -0.070 0.000 0.233 256 N C 0.115 175.137 175.510 -0.813 0.000 1.069 256 N CA -0.470 52.331 53.050 -0.416 0.000 1.071 256 N CB 1.237 39.593 38.487 -0.217 0.000 1.683 256 N HN 0.423 nan 8.380 nan 0.000 0.586 257 L N 4.364 125.158 121.223 -0.714 0.000 2.079 257 L HA 0.108 4.406 4.340 -0.070 0.000 0.210 257 L C 2.066 178.679 176.870 -0.427 0.000 1.081 257 L CA 2.914 57.397 54.840 -0.595 0.000 0.752 257 L CB -0.723 41.132 42.059 -0.339 0.000 0.896 257 L HN 0.796 nan 8.230 nan 0.000 0.433 258 G N -0.320 108.281 108.800 -0.332 0.000 2.418 258 G HA2 -0.249 3.668 3.960 -0.070 0.000 0.217 258 G HA3 -0.249 3.668 3.960 -0.070 0.000 0.217 258 G C 1.624 176.367 174.900 -0.261 0.000 1.158 258 G CA 1.180 46.123 45.100 -0.261 0.000 0.771 258 G HN 0.500 nan 8.290 nan 0.000 0.545 259 I N 0.801 121.197 120.570 -0.289 0.000 2.315 259 I HA -0.124 4.004 4.170 -0.070 0.000 0.248 259 I C 2.938 178.883 176.117 -0.287 0.000 1.117 259 I CA 0.842 61.982 61.300 -0.267 0.000 1.404 259 I CB -0.141 37.703 38.000 -0.259 0.000 1.071 259 I HN 0.080 nan 8.210 nan 0.000 0.419 260 S N 0.901 116.403 115.700 -0.329 0.000 2.382 260 S HA -0.093 4.335 4.470 -0.070 0.000 0.228 260 S C 1.989 176.455 174.600 -0.224 0.000 1.027 260 S CA 1.226 59.295 58.200 -0.219 0.000 0.991 260 S CB -0.247 62.824 63.200 -0.215 0.000 0.823 260 S HN 0.324 nan 8.310 nan 0.000 0.469 261 L N 0.679 121.722 121.223 -0.300 0.000 2.109 261 L HA -0.007 4.291 4.340 -0.070 0.000 0.207 261 L C 2.112 178.882 176.870 -0.168 0.000 1.086 261 L CA 0.962 55.614 54.840 -0.313 0.000 0.760 261 L CB -0.455 41.434 42.059 -0.283 0.000 0.910 261 L HN 0.283 nan 8.230 nan 0.000 0.437 262 I N -0.679 119.786 120.570 -0.176 0.000 2.315 262 I HA -0.251 3.877 4.170 -0.070 0.000 0.248 262 I C 2.354 178.377 176.117 -0.157 0.000 1.117 262 I CA 1.422 62.638 61.300 -0.140 0.000 1.404 262 I CB -0.330 37.580 38.000 -0.149 0.000 1.071 262 I HN 0.234 nan 8.210 nan 0.000 0.419 263 T N -1.317 113.083 114.554 -0.256 0.000 2.896 263 T HA -0.057 4.251 4.350 -0.070 0.000 0.263 263 T C 1.553 176.005 174.700 -0.414 0.000 1.050 263 T CA 1.070 62.929 62.100 -0.402 0.000 1.140 263 T CB -0.068 68.418 68.868 -0.637 0.000 0.877 263 T HN 0.334 nan 8.240 nan 0.000 0.457 264 H N -0.961 118.101 119.070 -0.014 0.000 2.874 264 H HA 0.257 4.770 4.556 -0.071 0.000 0.264 264 H C 0.837 176.318 175.328 0.254 0.000 1.007 264 H CA 0.467 56.563 56.048 0.081 0.000 1.207 264 H CB 0.485 30.292 29.762 0.075 0.000 1.487 264 H HN 0.321 nan 8.280 nan 0.000 0.505 265 H N -0.050 119.035 119.070 0.024 0.000 2.784 265 H HA 0.207 4.721 4.556 -0.070 0.000 0.273 265 H C 0.541 175.853 175.328 -0.027 0.000 1.112 265 H CA -0.375 55.673 56.048 -0.001 0.000 1.162 265 H CB 0.688 30.439 29.762 -0.018 0.000 1.586 265 H HN -0.019 nan 8.280 nan 0.000 0.548 266 S N 0.538 116.281 115.700 0.071 0.000 3.581 266 S HA -0.177 4.251 4.470 -0.070 0.000 0.354 266 S C 0.085 174.686 174.600 0.002 0.000 1.059 266 S CA 0.064 58.270 58.200 0.009 0.000 1.060 266 S CB -1.526 61.674 63.200 0.000 0.000 0.908 266 S HN 0.142 nan 8.310 nan 0.000 0.475 267 L N 2.310 123.535 121.223 0.003 0.000 2.395 267 L HA 0.444 4.742 4.340 -0.070 0.000 0.269 267 L C 1.472 178.316 176.870 -0.044 0.000 1.133 267 L CA 0.444 55.274 54.840 -0.018 0.000 0.812 267 L CB 0.520 42.565 42.059 -0.024 0.000 1.125 267 L HN 0.492 nan 8.230 nan 0.000 0.452 268 T N -0.320 114.209 114.554 -0.043 0.000 2.766 268 T HA 0.146 4.454 4.350 -0.070 0.000 0.295 268 T C 1.214 175.875 174.700 -0.065 0.000 1.024 268 T CA -0.457 61.611 62.100 -0.052 0.000 1.018 268 T CB 0.409 69.250 68.868 -0.045 0.000 1.002 268 T HN 0.464 nan 8.240 nan 0.000 0.532 269 L N 0.808 121.989 121.223 -0.070 0.000 2.012 269 L HA -0.024 4.274 4.340 -0.070 0.000 0.210 269 L C 2.471 179.296 176.870 -0.076 0.000 1.073 269 L CA 1.953 56.744 54.840 -0.081 0.000 0.748 269 L CB -1.275 40.737 42.059 -0.079 0.000 0.891 269 L HN 0.804 nan 8.230 nan 0.000 0.431 270 E N -0.014 120.149 120.200 -0.062 0.000 2.058 270 E HA -0.222 4.086 4.350 -0.070 0.000 0.194 270 E C 2.151 178.719 176.600 -0.053 0.000 0.997 270 E CA 1.734 58.101 56.400 -0.056 0.000 0.801 270 E CB -0.266 29.407 29.700 -0.045 0.000 0.746 270 E HN 0.604 nan 8.360 nan 0.000 0.450 271 E N 0.149 120.320 120.200 -0.050 0.000 2.077 271 E HA -0.145 4.163 4.350 -0.070 0.000 0.193 271 E C 2.026 178.591 176.600 -0.057 0.000 0.989 271 E CA 0.960 57.334 56.400 -0.044 0.000 0.800 271 E CB -0.153 29.527 29.700 -0.034 0.000 0.746 271 E HN 0.285 nan 8.360 nan 0.000 0.452 272 A N 1.107 123.882 122.820 -0.075 0.000 1.877 272 A HA -0.180 4.098 4.320 -0.070 0.000 0.216 272 A C 2.177 179.696 177.584 -0.109 0.000 1.186 272 A CA 1.088 53.064 52.037 -0.102 0.000 0.620 272 A CB -0.621 18.304 19.000 -0.124 0.000 0.822 272 A HN 0.144 nan 8.150 nan 0.000 0.443 273 I N -0.176 120.333 120.570 -0.100 0.000 2.151 273 I HA -0.272 3.856 4.170 -0.070 0.000 0.243 273 I C 2.703 178.774 176.117 -0.077 0.000 1.080 273 I CA 1.333 62.574 61.300 -0.099 0.000 1.339 273 I CB -0.593 37.352 38.000 -0.091 0.000 1.039 273 I HN 0.413 nan 8.210 nan 0.000 0.409 274 G N 0.043 108.808 108.800 -0.060 0.000 2.440 274 G HA2 -0.328 3.590 3.960 -0.070 0.000 0.218 274 G HA3 -0.328 3.590 3.960 -0.070 0.000 0.218 274 G C 1.517 176.393 174.900 -0.041 0.000 1.154 274 G CA 1.124 46.200 45.100 -0.041 0.000 0.767 274 G HN 0.374 nan 8.290 nan 0.000 0.552 275 E N 0.248 120.414 120.200 -0.057 0.000 2.072 275 E HA -0.060 4.248 4.350 -0.070 0.000 0.191 275 E C 2.583 179.128 176.600 -0.092 0.000 0.985 275 E CA 0.928 57.289 56.400 -0.065 0.000 0.801 275 E CB -0.380 29.277 29.700 -0.070 0.000 0.750 275 E HN 0.189 nan 8.360 nan 0.000 0.452 276 V N 1.068 120.911 119.914 -0.118 0.000 2.295 276 V HA -0.259 3.819 4.120 -0.070 0.000 0.246 276 V C 2.461 178.522 176.094 -0.054 0.000 1.049 276 V CA 2.218 64.437 62.300 -0.135 0.000 1.024 276 V CB -0.552 31.175 31.823 -0.160 0.000 0.648 276 V HN 0.258 nan 8.190 nan 0.000 0.447 277 R N -0.312 120.169 120.500 -0.031 0.000 2.096 277 R HA -0.226 4.072 4.340 -0.070 0.000 0.240 277 R C 2.570 178.900 176.300 0.050 0.000 1.139 277 R CA 2.047 58.161 56.100 0.024 0.000 0.952 277 R CB -0.485 29.825 30.300 0.017 0.000 0.854 277 R HN 0.422 nan 8.270 nan 0.000 0.436 278 R N 1.042 121.556 120.500 0.024 0.000 2.091 278 R HA -0.149 4.149 4.340 -0.070 0.000 0.238 278 R C 2.191 178.534 176.300 0.071 0.000 1.136 278 R CA 1.614 57.738 56.100 0.039 0.000 0.959 278 R CB -0.047 30.263 30.300 0.016 0.000 0.856 278 R HN 0.190 nan 8.270 nan 0.000 0.437 279 R N -0.344 120.183 120.500 0.045 0.000 2.075 279 R HA -0.073 4.225 4.340 -0.070 0.000 0.232 279 R C 2.334 178.815 176.300 0.302 0.000 1.126 279 R CA 1.450 57.607 56.100 0.095 0.000 0.963 279 R CB -0.293 29.918 30.300 -0.148 0.000 0.858 279 R HN 0.088 nan 8.270 nan 0.000 0.435 280 V N 1.450 121.524 119.914 0.268 0.000 2.295 280 V HA -0.248 3.830 4.120 -0.070 0.000 0.246 280 V C 1.976 178.256 176.094 0.311 0.000 1.049 280 V CA 1.888 64.371 62.300 0.305 0.000 1.024 280 V CB -0.409 31.514 31.823 0.166 0.000 0.648 280 V HN 0.364 nan 8.190 nan 0.000 0.447 281 E N -0.376 119.949 120.200 0.208 0.000 2.150 281 E HA -0.261 4.047 4.350 -0.070 0.000 0.193 281 E C 2.246 178.943 176.600 0.162 0.000 0.985 281 E CA 1.246 57.742 56.400 0.160 0.000 0.814 281 E CB -0.092 29.668 29.700 0.100 0.000 0.752 281 E HN 0.685 nan 8.360 nan 0.000 0.466 282 E N 0.326 120.635 120.200 0.182 0.000 2.150 282 E HA -0.187 4.121 4.350 -0.070 0.000 0.193 282 E C 2.028 178.762 176.600 0.223 0.000 0.985 282 E CA 0.719 57.226 56.400 0.178 0.000 0.814 282 E CB -0.071 29.733 29.700 0.172 0.000 0.752 282 E HN 0.212 nan 8.360 nan 0.000 0.466 283 C N 0.328 119.805 119.300 0.295 0.000 2.413 283 C HA -0.146 4.272 4.460 -0.070 0.000 0.276 283 C C 2.474 177.651 174.990 0.312 0.000 1.248 283 C CA 0.780 59.985 59.018 0.313 0.000 1.742 283 C CB -0.963 26.982 27.740 0.341 0.000 2.017 283 C HN 0.485 nan 8.230 nan 0.000 0.481 284 I N 0.917 121.624 120.570 0.229 0.000 2.142 284 I HA -0.185 3.943 4.170 -0.070 0.000 0.240 284 I C 2.659 178.840 176.117 0.108 0.000 1.078 284 I CA 2.249 63.566 61.300 0.027 0.000 1.343 284 I CB -0.783 37.131 38.000 -0.143 0.000 1.046 284 I HN 0.489 nan 8.210 nan 0.000 0.405 285 T N -2.145 112.479 114.554 0.116 0.000 2.985 285 T HA -0.054 4.254 4.350 -0.070 0.000 0.266 285 T C 1.592 176.362 174.700 0.116 0.000 1.076 285 T CA 0.758 62.920 62.100 0.103 0.000 1.135 285 T CB -0.334 68.581 68.868 0.078 0.000 0.890 285 T HN 0.378 nan 8.240 nan 0.000 0.480 286 E N 0.343 120.637 120.200 0.156 0.000 2.077 286 E HA -0.024 4.284 4.350 -0.070 0.000 0.193 286 E C 1.692 178.393 176.600 0.169 0.000 0.989 286 E CA 1.008 57.501 56.400 0.155 0.000 0.800 286 E CB -0.308 29.502 29.700 0.184 0.000 0.746 286 E HN 0.565 nan 8.360 nan 0.000 0.452 287 F N 1.550 121.557 119.950 0.096 0.000 2.134 287 F HA -0.169 4.316 4.527 -0.070 0.000 0.299 287 F C 1.926 177.743 175.800 0.029 0.000 1.097 287 F CA 1.193 59.248 58.000 0.092 0.000 1.264 287 F CB -0.092 38.982 39.000 0.124 0.000 1.001 287 F HN -0.091 nan 8.300 nan 0.000 0.479 288 L N -0.090 121.168 121.223 0.059 0.000 2.079 288 L HA -0.241 4.057 4.340 -0.070 0.000 0.210 288 L C 2.788 179.578 176.870 -0.133 0.000 1.081 288 L CA 1.213 56.013 54.840 -0.066 0.000 0.752 288 L CB -1.206 40.862 42.059 0.015 0.000 0.896 288 L HN 0.275 nan 8.230 nan 0.000 0.433 289 A N -0.762 122.018 122.820 -0.066 0.000 1.873 289 A HA -0.169 4.109 4.320 -0.070 0.000 0.215 289 A C 2.359 179.889 177.584 -0.090 0.000 1.186 289 A CA 1.822 53.827 52.037 -0.054 0.000 0.616 289 A CB -0.874 18.124 19.000 -0.002 0.000 0.823 289 A HN 0.198 nan 8.150 nan 0.000 0.442 290 V N 0.146 119.989 119.914 -0.118 0.000 2.667 290 V HA -0.163 3.915 4.120 -0.070 0.000 0.252 290 V C 2.261 178.232 176.094 -0.205 0.000 1.065 290 V CA 2.286 64.522 62.300 -0.108 0.000 1.083 290 V CB -0.359 31.439 31.823 -0.041 0.000 0.692 290 V HN 0.770 nan 8.190 nan 0.000 0.468 291 E N -0.035 119.906 120.200 -0.431 0.000 2.118 291 E HA -0.273 4.035 4.350 -0.070 0.000 0.195 291 E C 2.350 178.834 176.600 -0.194 0.000 0.992 291 E CA 1.404 57.532 56.400 -0.455 0.000 0.804 291 E CB -0.093 29.202 29.700 -0.675 0.000 0.741 291 E HN 0.582 nan 8.360 nan 0.000 0.458 292 R N 0.336 120.749 120.500 -0.144 0.000 2.096 292 R HA -0.125 4.173 4.340 -0.070 0.000 0.235 292 R C 1.902 178.187 176.300 -0.025 0.000 1.127 292 R CA 1.484 57.542 56.100 -0.070 0.000 0.968 292 R CB -0.165 30.103 30.300 -0.054 0.000 0.861 292 R HN 0.270 nan 8.270 nan 0.000 0.440 293 D N 0.456 120.847 120.400 -0.015 0.000 2.149 293 D HA -0.064 4.534 4.640 -0.070 0.000 0.201 293 D C 1.774 178.116 176.300 0.070 0.000 0.972 293 D CA 1.239 55.264 54.000 0.041 0.000 0.835 293 D CB -0.083 40.751 40.800 0.056 0.000 0.966 293 D HN 0.210 nan 8.370 nan 0.000 0.476 294 A N 0.670 123.516 122.820 0.044 0.000 1.929 294 A HA -0.052 4.226 4.320 -0.070 0.000 0.216 294 A C 2.343 179.998 177.584 0.118 0.000 1.176 294 A CA 0.665 52.767 52.037 0.108 0.000 0.628 294 A CB -0.590 18.453 19.000 0.072 0.000 0.816 294 A HN 0.173 nan 8.150 nan 0.000 0.444 295 L N -1.288 119.962 121.223 0.046 0.000 2.156 295 L HA -0.073 4.225 4.340 -0.070 0.000 0.208 295 L C 2.717 179.606 176.870 0.032 0.000 1.095 295 L CA 1.171 56.029 54.840 0.029 0.000 0.770 295 L CB -0.419 41.639 42.059 -0.001 0.000 0.914 295 L HN 0.428 nan 8.230 nan 0.000 0.439 296 R N -0.052 120.478 120.500 0.051 0.000 2.081 296 R HA -0.225 4.073 4.340 -0.070 0.000 0.235 296 R C 2.388 178.747 176.300 0.099 0.000 1.131 296 R CA 1.651 57.789 56.100 0.062 0.000 0.960 296 R CB -0.291 30.051 30.300 0.071 0.000 0.856 296 R HN 0.209 nan 8.270 nan 0.000 0.436 297 F N 1.181 121.092 119.950 -0.064 0.000 2.102 297 F HA -0.083 4.401 4.527 -0.071 0.000 0.298 297 F C 2.048 177.803 175.800 -0.075 0.000 1.105 297 F CA 1.229 59.153 58.000 -0.128 0.000 1.239 297 F CB -0.818 37.955 39.000 -0.379 0.000 0.991 297 F HN 0.081 nan 8.300 nan 0.000 0.474 298 A N 0.217 122.910 122.820 -0.213 0.000 1.917 298 A HA -0.236 4.042 4.320 -0.070 0.000 0.219 298 A C 2.051 179.524 177.584 -0.186 0.000 1.182 298 A CA 2.141 54.020 52.037 -0.264 0.000 0.633 298 A CB -1.111 17.833 19.000 -0.093 0.000 0.819 298 A HN 0.466 nan 8.150 nan 0.000 0.448 299 D N -0.364 119.981 120.400 -0.091 0.000 2.117 299 D HA -0.121 4.477 4.640 -0.070 0.000 0.197 299 D C 1.925 178.189 176.300 -0.061 0.000 0.987 299 D CA 1.520 55.487 54.000 -0.056 0.000 0.829 299 D CB -0.433 40.355 40.800 -0.018 0.000 0.961 299 D HN 0.678 nan 8.370 nan 0.000 0.460 300 E N 0.199 120.370 120.200 -0.048 0.000 2.153 300 E HA -0.086 4.222 4.350 -0.070 0.000 0.194 300 E C 2.247 178.809 176.600 -0.063 0.000 0.988 300 E CA 0.271 56.663 56.400 -0.012 0.000 0.811 300 E CB -0.051 29.701 29.700 0.087 0.000 0.746 300 E HN 0.258 nan 8.360 nan 0.000 0.466 301 L N 0.603 121.712 121.223 -0.189 0.000 2.201 301 L HA -0.063 4.235 4.340 -0.070 0.000 0.212 301 L C 1.283 178.086 176.870 -0.113 0.000 1.105 301 L CA 0.170 54.891 54.840 -0.200 0.000 0.775 301 L CB -0.128 41.711 42.059 -0.368 0.000 0.913 301 L HN 0.010 nan 8.230 nan 0.000 0.440 302 A N 0.779 123.542 122.820 -0.096 0.000 2.915 302 A HA 0.091 4.369 4.320 -0.070 0.000 0.292 302 A C 0.297 177.858 177.584 -0.038 0.000 1.632 302 A CA -0.217 51.783 52.037 -0.062 0.000 1.337 302 A CB -0.602 18.365 19.000 -0.055 0.000 1.111 302 A HN 0.394 nan 8.150 nan 0.000 0.569 303 D N 0.579 120.960 120.400 -0.031 0.000 2.342 303 D HA 0.282 4.879 4.640 -0.070 0.000 0.221 303 D C 1.076 177.368 176.300 -0.012 0.000 1.101 303 D CA 0.519 54.510 54.000 -0.016 0.000 0.837 303 D CB -0.097 40.699 40.800 -0.008 0.000 0.938 303 D HN 0.838 nan 8.370 nan 0.000 0.508 304 G N 0.166 108.956 108.800 -0.017 0.000 2.234 304 G HA2 -0.274 3.644 3.960 -0.070 0.000 0.235 304 G HA3 -0.274 3.644 3.960 -0.070 0.000 0.235 304 G C 0.567 175.459 174.900 -0.014 0.000 0.997 304 G CA 0.352 45.444 45.100 -0.013 0.000 0.623 304 G HN 0.796 nan 8.290 nan 0.000 0.514 305 T N -1.412 113.134 114.554 -0.015 0.000 2.849 305 T HA 0.627 4.935 4.350 -0.070 0.000 0.284 305 T C 1.578 176.267 174.700 -0.018 0.000 1.004 305 T CA 0.208 62.300 62.100 -0.014 0.000 1.021 305 T CB 2.011 70.872 68.868 -0.012 0.000 1.013 305 T HN 0.533 nan 8.240 nan 0.000 0.527 306 V N 1.431 121.335 119.914 -0.017 0.000 2.295 306 V HA -0.096 3.982 4.120 -0.070 0.000 0.246 306 V C 2.977 179.058 176.094 -0.022 0.000 1.049 306 V CA 2.117 64.406 62.300 -0.019 0.000 1.024 306 V CB -0.972 30.842 31.823 -0.016 0.000 0.648 306 V HN 0.922 nan 8.190 nan 0.000 0.447 307 R N 1.248 121.736 120.500 -0.020 0.000 2.081 307 R HA -0.079 4.219 4.340 -0.070 0.000 0.235 307 R C 2.222 178.503 176.300 -0.032 0.000 1.131 307 R CA 2.000 58.086 56.100 -0.023 0.000 0.960 307 R CB -1.364 28.926 30.300 -0.016 0.000 0.856 307 R HN 0.431 nan 8.270 nan 0.000 0.436 308 G N 0.600 109.381 108.800 -0.033 0.000 2.440 308 G HA2 -0.321 3.597 3.960 -0.070 0.000 0.218 308 G HA3 -0.321 3.597 3.960 -0.070 0.000 0.218 308 G C 1.444 176.309 174.900 -0.058 0.000 1.154 308 G CA 0.942 46.014 45.100 -0.048 0.000 0.767 308 G HN 0.442 nan 8.290 nan 0.000 0.552 309 K N 0.528 120.902 120.400 -0.044 0.000 2.057 309 K HA -0.113 4.165 4.320 -0.070 0.000 0.207 309 K C 2.329 178.902 176.600 -0.045 0.000 1.049 309 K CA 1.595 57.856 56.287 -0.043 0.000 0.931 309 K CB -0.222 32.259 32.500 -0.032 0.000 0.714 309 K HN 0.474 nan 8.250 nan 0.000 0.440 310 E N 0.658 120.833 120.200 -0.041 0.000 2.031 310 E HA -0.207 4.100 4.350 -0.070 0.000 0.193 310 E C 2.113 178.685 176.600 -0.047 0.000 0.994 310 E CA 1.235 57.612 56.400 -0.039 0.000 0.800 310 E CB -0.078 29.602 29.700 -0.034 0.000 0.752 310 E HN 0.328 nan 8.360 nan 0.000 0.447 311 L N 0.469 121.656 121.223 -0.059 0.000 2.056 311 L HA -0.158 4.140 4.340 -0.070 0.000 0.207 311 L C 2.866 179.669 176.870 -0.112 0.000 1.078 311 L CA 1.177 55.969 54.840 -0.079 0.000 0.749 311 L CB -0.559 41.445 42.059 -0.092 0.000 0.901 311 L HN 0.199 nan 8.230 nan 0.000 0.433 312 S N 0.215 115.840 115.700 -0.125 0.000 2.365 312 S HA -0.183 4.245 4.470 -0.070 0.000 0.225 312 S C 2.030 176.584 174.600 -0.077 0.000 1.039 312 S CA 1.677 59.796 58.200 -0.136 0.000 1.033 312 S CB -0.547 62.586 63.200 -0.112 0.000 0.887 312 S HN 0.524 nan 8.310 nan 0.000 0.447 313 G N 0.415 109.185 108.800 -0.050 0.000 2.422 313 G HA2 0.038 3.956 3.960 -0.070 0.000 0.218 313 G HA3 0.038 3.956 3.960 -0.070 0.000 0.218 313 G C 1.659 176.557 174.900 -0.003 0.000 1.146 313 G CA 0.955 46.041 45.100 -0.024 0.000 0.769 313 G HN 0.716 nan 8.290 nan 0.000 0.547 314 A N 0.181 122.998 122.820 -0.006 0.000 1.872 314 A HA 0.132 4.410 4.320 -0.070 0.000 0.214 314 A C 2.595 180.229 177.584 0.084 0.000 1.187 314 A CA 1.673 53.726 52.037 0.027 0.000 0.614 314 A CB -0.678 18.328 19.000 0.009 0.000 0.826 314 A HN 0.224 nan 8.150 nan 0.000 0.442 315 V N 0.281 120.235 119.914 0.066 0.000 2.287 315 V HA -0.286 3.792 4.120 -0.070 0.000 0.248 315 V C 2.678 178.864 176.094 0.153 0.000 1.053 315 V CA 2.402 64.802 62.300 0.168 0.000 1.027 315 V CB -0.832 31.020 31.823 0.047 0.000 0.646 315 V HN 0.660 nan 8.190 nan 0.000 0.447 316 R N 0.061 120.600 120.500 0.064 0.000 2.081 316 R HA -0.169 4.129 4.340 -0.070 0.000 0.235 316 R C 2.295 178.646 176.300 0.085 0.000 1.131 316 R CA 1.702 57.838 56.100 0.059 0.000 0.960 316 R CB -0.424 29.887 30.300 0.019 0.000 0.856 316 R HN 0.496 nan 8.270 nan 0.000 0.436 317 A N 0.944 123.813 122.820 0.082 0.000 1.898 317 A HA -0.172 4.105 4.320 -0.070 0.000 0.216 317 A C 1.759 179.423 177.584 0.132 0.000 1.181 317 A CA 1.712 53.803 52.037 0.090 0.000 0.620 317 A CB -0.707 18.334 19.000 0.067 0.000 0.819 317 A HN 0.576 nan 8.150 nan 0.000 0.442 318 N N -0.177 118.624 118.700 0.169 0.000 2.084 318 N HA -0.120 4.578 4.740 -0.070 0.000 0.190 318 N C 1.562 177.183 175.510 0.185 0.000 1.030 318 N CA 1.373 54.550 53.050 0.211 0.000 0.849 318 N CB -0.218 38.472 38.487 0.340 0.000 1.012 318 N HN 0.263 nan 8.380 nan 0.000 0.423 319 V N 1.000 121.017 119.914 0.172 0.000 2.427 319 V HA -0.133 3.945 4.120 -0.070 0.000 0.248 319 V C 2.446 178.677 176.094 0.228 0.000 1.051 319 V CA 1.892 64.294 62.300 0.171 0.000 1.048 319 V CB -1.072 30.828 31.823 0.130 0.000 0.666 319 V HN 0.418 nan 8.190 nan 0.000 0.456 320 G N 0.330 109.236 108.800 0.177 0.000 2.442 320 G HA2 -0.270 3.647 3.960 -0.070 0.000 0.219 320 G HA3 -0.270 3.647 3.960 -0.070 0.000 0.219 320 G C 1.414 176.445 174.900 0.219 0.000 1.141 320 G CA 0.996 46.199 45.100 0.172 0.000 0.763 320 G HN 0.536 nan 8.290 nan 0.000 0.554 321 N N 0.137 118.968 118.700 0.218 0.000 2.300 321 N HA 0.050 4.748 4.740 -0.070 0.000 0.179 321 N C 2.306 178.039 175.510 0.371 0.000 1.016 321 N CA 0.512 53.711 53.050 0.249 0.000 0.876 321 N CB -0.274 38.283 38.487 0.116 0.000 0.979 321 N HN 0.320 nan 8.380 nan 0.000 0.432 322 M N 0.423 120.229 119.600 0.344 0.000 2.149 322 M HA -0.152 4.286 4.480 -0.070 0.000 0.261 322 M C 2.239 178.751 176.300 0.353 0.000 1.064 322 M CA 1.375 56.895 55.300 0.367 0.000 1.102 322 M CB -0.184 32.663 32.600 0.413 0.000 1.369 322 M HN 0.101 nan 8.290 nan 0.000 0.408 323 R N 0.610 121.359 120.500 0.415 0.000 2.075 323 R HA -0.128 4.170 4.340 -0.070 0.000 0.232 323 R C 1.714 178.259 176.300 0.409 0.000 1.126 323 R CA 1.600 57.925 56.100 0.374 0.000 0.963 323 R CB -0.217 30.296 30.300 0.355 0.000 0.858 323 R HN 0.350 nan 8.270 nan 0.000 0.435 324 N N 0.382 119.290 118.700 0.347 0.000 2.289 324 N HA -0.235 4.463 4.740 -0.070 0.000 0.184 324 N C 1.309 177.010 175.510 0.319 0.000 1.016 324 N CA 1.248 54.494 53.050 0.326 0.000 0.872 324 N CB -0.440 38.231 38.487 0.307 0.000 0.973 324 N HN 0.469 nan 8.380 nan 0.000 0.433 325 W N 0.643 121.898 121.300 -0.074 0.000 2.374 325 W HA -0.171 4.446 4.660 -0.071 0.000 0.288 325 W C 1.263 177.602 176.519 -0.300 0.000 1.218 325 W CA 0.437 57.477 57.345 -0.508 0.000 1.245 325 W CB -0.181 28.763 29.460 -0.860 0.000 1.126 325 W HN -0.018 nan 8.180 nan 0.000 0.545 326 F N 1.244 121.034 119.950 -0.267 0.000 2.069 326 F HA -0.343 4.143 4.527 -0.068 0.000 0.298 326 F C 2.958 178.566 175.800 -0.319 0.000 1.113 326 F CA 2.415 60.047 58.000 -0.613 0.000 1.214 326 F CB -1.043 37.218 39.000 -1.230 0.000 0.978 326 F HN -0.172 nan 8.300 nan 0.000 0.474 327 S N -1.634 114.130 115.700 0.107 0.000 2.387 327 S HA -0.175 4.253 4.470 -0.070 0.000 0.226 327 S C 2.106 176.914 174.600 0.346 0.000 1.026 327 S CA 1.109 59.456 58.200 0.245 0.000 0.972 327 S CB -0.810 62.609 63.200 0.366 0.000 0.814 327 S HN 0.289 nan 8.310 nan 0.000 0.477 328 S N 0.844 116.684 115.700 0.234 0.000 2.368 328 S HA -0.031 4.397 4.470 -0.070 0.000 0.224 328 S C 1.850 176.524 174.600 0.124 0.000 1.029 328 S CA 1.284 59.618 58.200 0.223 0.000 0.988 328 S CB -0.611 62.723 63.200 0.224 0.000 0.838 328 S HN 0.427 nan 8.310 nan 0.000 0.462 329 V N 0.860 120.688 119.914 -0.144 0.000 2.358 329 V HA -0.104 3.974 4.120 -0.070 0.000 0.246 329 V C 1.971 178.175 176.094 0.183 0.000 1.047 329 V CA 1.966 64.160 62.300 -0.176 0.000 1.035 329 V CB -0.891 30.549 31.823 -0.638 0.000 0.658 329 V HN 0.663 nan 8.190 nan 0.000 0.452 330 Y N -0.100 120.160 120.300 -0.066 0.000 2.053 330 Y HA -0.301 4.207 4.550 -0.070 0.000 0.277 330 Y C 2.177 178.001 175.900 -0.127 0.000 1.159 330 Y CA 2.015 59.974 58.100 -0.235 0.000 1.125 330 Y CB -0.451 37.704 38.460 -0.509 0.000 0.969 330 Y HN 0.286 nan 8.280 nan 0.000 0.492 331 W N -1.141 120.303 121.300 0.240 0.000 2.436 331 W HA -0.145 4.473 4.660 -0.071 0.000 0.284 331 W C 2.342 178.895 176.519 0.056 0.000 1.225 331 W CA 0.965 58.404 57.345 0.156 0.000 1.271 331 W CB -0.865 28.718 29.460 0.205 0.000 1.114 331 W HN 0.159 nan 8.180 nan 0.000 0.559 332 F N 0.884 120.907 119.950 0.122 0.000 2.120 332 F HA -0.305 4.180 4.527 -0.070 0.000 0.300 332 F C 2.155 177.866 175.800 -0.147 0.000 1.095 332 F CA 2.253 60.246 58.000 -0.012 0.000 1.249 332 F CB -0.801 38.159 39.000 -0.066 0.000 0.995 332 F HN -0.081 nan 8.300 nan 0.000 0.480 333 H N -1.683 117.185 119.070 -0.337 0.000 2.491 333 H HA -0.067 4.447 4.556 -0.071 0.000 0.290 333 H C 1.787 176.740 175.328 -0.625 0.000 1.050 333 H CA 1.721 57.386 56.048 -0.638 0.000 1.309 333 H CB -0.198 29.091 29.762 -0.788 0.000 1.392 333 H HN 0.372 nan 8.280 nan 0.000 0.554 334 H N -0.645 118.385 119.070 -0.067 0.000 2.562 334 H HA 0.104 4.618 4.556 -0.069 0.000 0.267 334 H C 1.323 176.648 175.328 -0.005 0.000 0.959 334 H CA 0.645 56.666 56.048 -0.044 0.000 1.204 334 H CB 0.527 30.261 29.762 -0.047 0.000 1.430 334 H HN 0.559 nan 8.280 nan 0.000 0.545 335 E N 0.592 120.812 120.200 0.034 0.000 2.251 335 E HA 0.027 4.335 4.350 -0.070 0.000 0.194 335 E C 0.776 177.311 176.600 -0.107 0.000 0.964 335 E CA -0.070 56.336 56.400 0.011 0.000 0.868 335 E CB 0.501 30.239 29.700 0.063 0.000 0.828 335 E HN -0.035 nan 8.360 nan 0.000 0.481 336 S N 0.101 115.618 115.700 -0.305 0.000 2.549 336 S HA 0.139 4.567 4.470 -0.070 0.000 0.279 336 S C 1.286 175.721 174.600 -0.276 0.000 1.321 336 S CA 0.005 57.949 58.200 -0.426 0.000 1.054 336 S CB 1.176 63.765 63.200 -1.018 0.000 0.899 336 S HN 0.290 nan 8.310 nan 0.000 0.497 337 G N 4.112 112.776 108.800 -0.226 0.000 2.501 337 G HA2 -0.215 3.703 3.960 -0.070 0.000 0.220 337 G HA3 -0.215 3.703 3.960 -0.070 0.000 0.220 337 G C 1.374 176.197 174.900 -0.128 0.000 1.114 337 G CA 0.665 45.703 45.100 -0.104 0.000 0.757 337 G HN 0.813 nan 8.290 nan 0.000 0.559 338 R N -0.780 119.425 120.500 -0.493 0.000 2.127 338 R HA -0.110 4.188 4.340 -0.070 0.000 0.238 338 R C 1.166 177.228 176.300 -0.398 0.000 1.134 338 R CA 1.243 56.937 56.100 -0.677 0.000 0.975 338 R CB -0.200 29.473 30.300 -1.045 0.000 0.865 338 R HN 0.503 nan 8.270 nan 0.000 0.447 339 Y N -1.063 119.279 120.300 0.069 0.000 2.507 339 Y HA 0.267 4.774 4.550 -0.071 0.000 0.254 339 Y C 0.483 176.286 175.900 -0.161 0.000 1.171 339 Y CA -0.171 57.938 58.100 0.015 0.000 1.238 339 Y CB 0.373 38.792 38.460 -0.068 0.000 1.148 339 Y HN -0.100 nan 8.280 nan 0.000 0.525 340 M N 0.556 120.108 119.600 -0.080 0.000 3.742 340 M HA 0.025 4.463 4.480 -0.070 0.000 0.197 340 M C 1.558 177.246 176.300 -1.020 0.000 1.417 340 M CA 0.048 55.168 55.300 -0.301 0.000 1.653 340 M CB 0.109 32.664 32.600 -0.074 0.000 1.079 340 M HN 0.233 nan 8.290 nan 0.000 0.558 341 V N 0.772 119.930 119.914 -1.261 0.000 2.594 341 V HA -0.241 3.837 4.120 -0.070 0.000 0.253 341 V C 1.444 176.958 176.094 -0.966 0.000 1.069 341 V CA 2.211 63.426 62.300 -1.807 0.000 1.082 341 V CB -0.155 31.109 31.823 -0.930 0.000 0.680 341 V HN 0.576 nan 8.190 nan 0.000 0.469 342 D N 0.226 120.290 120.400 -0.561 0.000 2.263 342 D HA -0.097 4.501 4.640 -0.070 0.000 0.208 342 D C 2.260 178.413 176.300 -0.245 0.000 0.971 342 D CA 1.579 55.397 54.000 -0.302 0.000 0.867 342 D CB -0.079 40.605 40.800 -0.194 0.000 0.929 342 D HN 0.721 nan 8.370 nan 0.000 0.492 343 S N -1.007 114.494 115.700 -0.331 0.000 2.558 343 S HA -0.018 4.410 4.470 -0.070 0.000 0.217 343 S C 0.405 175.072 174.600 0.110 0.000 0.975 343 S CA -0.492 57.653 58.200 -0.091 0.000 0.912 343 S CB -0.079 63.120 63.200 -0.003 0.000 0.776 343 S HN 0.060 nan 8.310 nan 0.000 0.526 344 W N 2.457 123.750 121.300 -0.011 0.000 2.376 344 W HA 0.486 5.105 4.660 -0.069 0.000 0.322 344 W C 0.426 176.932 176.519 -0.022 0.000 1.160 344 W CA -1.910 55.419 57.345 -0.025 0.000 1.218 344 W CB 0.290 29.716 29.460 -0.057 0.000 1.205 344 W HN 0.104 nan 8.180 nan 0.000 0.559 345 D N 0.516 121.043 120.400 0.213 0.000 2.117 345 D HA -0.157 4.441 4.640 -0.070 0.000 0.198 345 D C 0.053 176.414 176.300 0.102 0.000 0.982 345 D CA 1.738 55.807 54.000 0.114 0.000 0.828 345 D CB 0.041 40.886 40.800 0.075 0.000 0.967 345 D HN 0.236 nan 8.370 nan 0.000 0.464 346 D N -0.235 120.233 120.400 0.113 0.000 2.460 346 D HA 0.150 4.748 4.640 -0.070 0.000 0.232 346 D C 0.760 177.158 176.300 0.163 0.000 1.079 346 D CA -0.393 53.657 54.000 0.083 0.000 0.864 346 D CB 0.654 41.467 40.800 0.020 0.000 1.048 346 D HN -0.191 nan 8.370 nan 0.000 0.523 347 R N 1.260 121.863 120.500 0.172 0.000 2.241 347 R HA -0.080 4.218 4.340 -0.070 0.000 0.224 347 R C 1.783 178.233 176.300 0.251 0.000 1.101 347 R CA 1.240 57.497 56.100 0.261 0.000 0.995 347 R CB 0.022 30.378 30.300 0.093 0.000 0.870 347 R HN 0.415 nan 8.270 nan 0.000 0.463 348 S N -0.962 114.800 115.700 0.104 0.000 2.528 348 S HA 0.019 4.446 4.470 -0.070 0.000 0.219 348 S C 0.536 175.114 174.600 -0.037 0.000 0.985 348 S CA 0.086 58.306 58.200 0.033 0.000 0.914 348 S CB 0.496 63.688 63.200 -0.015 0.000 0.776 348 S HN -0.023 nan 8.310 nan 0.000 0.526 349 T N 4.133 118.638 114.554 -0.082 0.000 3.068 349 T HA 0.461 4.768 4.350 -0.070 0.000 0.364 349 T C -3.066 171.308 174.700 -0.544 0.000 1.161 349 T CA -1.251 60.703 62.100 -0.244 0.000 1.155 349 T CB 1.568 70.333 68.868 -0.171 0.000 1.060 349 T HN 0.076 nan 8.240 nan 0.000 0.513 350 P HA 0.148 nan 4.420 nan 0.000 0.268 350 P C -1.669 174.776 177.300 -1.424 0.000 1.205 350 P CA -1.323 60.680 63.100 -1.829 0.000 0.771 350 P CB 0.490 31.023 31.700 -1.946 0.000 0.858 351 P HA -0.124 nan 4.420 nan 0.000 0.229 351 P C 0.705 177.518 177.300 -0.812 0.000 1.160 351 P CA 1.324 63.916 63.100 -0.847 0.000 0.777 351 P CB -0.242 31.054 31.700 -0.673 0.000 0.814 352 Y N -1.957 117.873 120.300 -0.782 0.000 2.490 352 Y HA 0.363 4.869 4.550 -0.072 0.000 0.281 352 Y C 0.936 176.709 175.900 -0.213 0.000 1.174 352 Y CA -0.893 56.898 58.100 -0.516 0.000 1.295 352 Y CB -1.094 37.083 38.460 -0.472 0.000 1.062 352 Y HN -0.304 nan 8.280 nan 0.000 0.522 353 V N 2.435 122.089 119.914 -0.433 0.000 2.743 353 V HA 0.232 4.310 4.120 -0.070 0.000 0.301 353 V C -0.341 175.700 176.094 -0.089 0.000 1.057 353 V CA -0.974 61.224 62.300 -0.170 0.000 1.006 353 V CB 1.418 33.098 31.823 -0.238 0.000 1.024 353 V HN 0.445 nan 8.190 nan 0.000 0.473 354 N N 4.637 123.340 118.700 0.004 0.000 2.415 354 N HA 0.177 4.875 4.740 -0.070 0.000 0.246 354 N C -0.436 175.094 175.510 0.033 0.000 1.078 354 N CA 0.203 53.269 53.050 0.027 0.000 0.942 354 N CB 0.120 38.645 38.487 0.063 0.000 1.140 354 N HN 0.793 nan 8.380 nan 0.000 0.501 355 N N 0.000 118.710 118.700 0.017 0.000 1.763 355 N HA 0.000 4.698 4.740 -0.070 0.000 0.220 355 N CA 0.000 53.091 53.050 0.069 0.000 0.885 355 N CB 0.000 38.510 38.487 0.038 0.000 1.341 355 N HN 0.000 nan 8.380 nan 0.000 0.667