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 1spi_1_A DATA FIRST_RESID 6 DATA SEQUENCE AATQTKARTR SKYEIETLTG WLLKQPMAGV IDAELTIVLS SISLACKQIA DATA SEQUENCE SLVQRAXXXX XXXXXXXXXX XXXXXXKLDV VSNEVFSSCL RSSGRTGIIA DATA SEQUENCE SEEEDVPVAV EESYSGNYIV VFDPLDGSSN IDAAVSTGSI FGIYSPNDEC DATA SEQUENCE IVDSDHDDES QLSAEEQRCV VNVCQPGDNL LAAGYCMYSS SVIFVLTIGK DATA SEQUENCE GVYAFTLDPM YGEFVLTSEK IQIPKAGKIY SFNEGNYKMW PDKLKKYMDD DATA SEQUENCE LKEPGESQKP YSSRYIGSLV GDFHRTLLYG GIYGYPRDAK SKNGKLRLLY DATA SEQUENCE ECAPMSFIVE QAGGKGSDGH QRILDIQPTE IHQRVPLYIG SVEEVEKLEK DATA SEQUENCE YLA 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.579 177.584 -0.009 0.000 1.274 6 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 6 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 7 A N 1.412 124.224 122.820 -0.013 0.000 2.455 7 A HA 0.432 nan 4.320 nan 0.000 0.233 7 A C 0.397 177.963 177.584 -0.030 0.000 0.968 7 A CA 1.124 53.147 52.037 -0.023 0.000 1.189 7 A CB -0.532 18.452 19.000 -0.026 0.000 1.175 7 A HN 1.151 9.293 8.150 -0.012 0.000 0.451 8 T N -2.510 112.031 114.554 -0.021 0.000 2.652 8 T HA 0.411 nan 4.350 nan 0.000 0.345 8 T C -0.116 174.569 174.700 -0.024 0.000 1.051 8 T CA 0.749 62.837 62.100 -0.020 0.000 1.021 8 T CB 1.360 70.222 68.868 -0.011 0.000 1.141 8 T HN 0.221 8.452 8.240 -0.015 0.000 0.518 9 Q N -1.518 118.270 119.800 -0.019 0.000 2.725 9 Q HA 0.051 nan 4.340 nan 0.000 0.340 9 Q C -1.861 174.134 176.000 -0.008 0.000 0.715 9 Q CA 0.191 55.984 55.803 -0.016 0.000 0.951 9 Q CB 1.282 30.001 28.738 -0.030 0.000 1.256 9 Q HN 0.338 8.599 8.270 -0.015 0.000 0.495 10 T N -2.682 111.870 114.554 -0.004 0.000 2.630 10 T HA 0.249 nan 4.350 nan 0.000 0.300 10 T C -0.324 174.376 174.700 0.001 0.000 1.261 10 T CA -0.353 61.746 62.100 -0.001 0.000 1.060 10 T CB 0.492 69.362 68.868 0.003 0.000 1.670 10 T HN 0.060 8.298 8.240 -0.004 0.000 0.473 11 K N -0.274 120.128 120.400 0.003 0.000 2.699 11 K HA -0.090 nan 4.320 nan 0.000 0.205 11 K C 0.035 176.639 176.600 0.007 0.000 1.008 11 K CA 0.558 56.847 56.287 0.004 0.000 1.100 11 K CB -0.960 31.542 32.500 0.004 0.000 0.878 11 K HN 0.346 8.598 8.250 0.003 0.000 0.496 12 A N -1.096 121.730 122.820 0.010 0.000 1.873 12 A HA -0.080 nan 4.320 nan 0.000 0.215 12 A C 0.732 178.323 177.584 0.012 0.000 1.186 12 A CA 1.299 53.344 52.037 0.013 0.000 0.616 12 A CB 0.234 19.246 19.000 0.020 0.000 0.823 12 A HN -0.372 7.659 8.150 0.009 0.124 0.442 13 R N -5.037 115.470 120.500 0.013 0.000 4.023 13 R HA -0.292 nan 4.340 nan 0.000 0.368 13 R C -0.671 175.641 176.300 0.019 0.000 1.187 13 R CA 1.579 57.688 56.100 0.014 0.000 1.089 13 R CB -2.643 27.663 30.300 0.011 0.000 1.574 13 R HN 0.626 8.902 8.270 0.011 0.000 0.564 14 T N -8.002 106.565 114.554 0.022 0.000 3.471 14 T HA 0.112 nan 4.350 nan 0.000 0.165 14 T C -0.663 174.057 174.700 0.033 0.000 0.879 14 T CA -0.365 61.748 62.100 0.023 0.000 0.931 14 T CB 0.669 69.541 68.868 0.007 0.000 1.172 14 T HN -0.284 7.867 8.240 0.021 0.103 0.290 15 R N 4.619 125.134 120.500 0.024 0.000 2.816 15 R HA -0.189 nan 4.340 nan 0.000 0.344 15 R C -0.483 175.859 176.300 0.070 0.000 1.065 15 R CA 1.596 57.720 56.100 0.041 0.000 0.995 15 R CB -0.598 29.723 30.300 0.035 0.000 0.984 15 R HN 0.219 8.497 8.270 0.014 0.000 0.435 16 S N 1.687 117.450 115.700 0.106 0.000 2.686 16 S HA 0.156 nan 4.470 nan 0.000 0.223 16 S C -0.042 174.735 174.600 0.296 0.000 0.885 16 S CA -0.423 57.874 58.200 0.162 0.000 1.115 16 S CB 0.880 64.146 63.200 0.110 0.000 1.459 16 S HN 0.113 8.464 8.310 0.102 0.020 0.444 17 K N 3.633 124.147 120.400 0.191 0.000 2.968 17 K HA 0.086 nan 4.320 nan 0.000 0.249 17 K C -0.035 176.566 176.600 0.002 0.000 1.062 17 K CA -1.734 54.612 56.287 0.098 0.000 1.215 17 K CB -2.638 29.904 32.500 0.071 0.000 1.097 17 K HN 0.540 8.878 8.250 0.147 0.000 0.462 18 Y N -1.496 118.817 120.300 0.021 0.000 2.173 18 Y HA -0.382 nan 4.550 nan 0.000 0.282 18 Y C 0.692 176.591 175.900 -0.002 0.000 1.192 18 Y CA 2.004 60.110 58.100 0.009 0.000 1.176 18 Y CB -0.624 37.841 38.460 0.008 0.000 0.969 18 Y HN -0.457 8.107 8.280 0.674 0.120 0.519 19 E N -1.820 117.719 120.200 -1.102 0.000 3.388 19 E HA 0.112 nan 4.350 nan 0.000 0.214 19 E C -1.106 175.228 176.600 -0.443 0.000 1.040 19 E CA -1.648 54.332 56.400 -0.699 0.000 1.327 19 E CB -0.824 28.434 29.700 -0.736 0.000 1.243 19 E HN -0.299 6.940 8.360 -1.826 0.025 0.444 20 I N 3.965 124.362 120.570 -0.289 0.000 3.689 20 I HA -0.400 nan 4.170 nan 0.000 0.305 20 I C -1.172 174.856 176.117 -0.149 0.000 1.181 20 I CA 0.629 61.835 61.300 -0.156 0.000 1.836 20 I CB -0.270 37.679 38.000 -0.085 0.000 1.653 20 I HN -0.518 7.535 8.210 -0.262 0.000 0.870 21 E N 9.535 129.650 120.200 -0.143 0.000 1.861 21 E HA 0.148 nan 4.350 nan 0.000 0.263 21 E C -0.675 175.904 176.600 -0.035 0.000 1.137 21 E CA -2.090 54.214 56.400 -0.160 0.000 0.944 21 E CB -0.287 29.291 29.700 -0.204 0.000 1.092 21 E HN -0.214 8.054 8.360 -0.138 0.010 0.420 22 T N 1.390 115.908 114.554 -0.060 0.000 2.734 22 T HA 0.021 nan 4.350 nan 0.000 0.314 22 T C 0.863 175.520 174.700 -0.072 0.000 1.057 22 T CA -0.186 61.891 62.100 -0.038 0.000 1.047 22 T CB 0.725 69.554 68.868 -0.065 0.000 0.991 22 T HN -0.157 8.006 8.240 -0.104 0.014 0.540 23 L N 1.120 122.220 121.223 -0.205 0.000 1.994 23 L HA -0.296 nan 4.340 nan 0.000 0.208 23 L C 1.400 178.112 176.870 -0.263 0.000 1.071 23 L CA 4.104 58.611 54.840 -0.554 0.000 0.745 23 L CB -0.396 41.282 42.059 -0.635 0.000 0.892 23 L HN 0.152 8.301 8.230 -0.134 0.000 0.431 24 T N -0.850 113.604 114.554 -0.166 0.000 2.684 24 T HA -0.386 nan 4.350 nan 0.000 0.267 24 T C 2.221 176.897 174.700 -0.040 0.000 1.036 24 T CA 5.207 67.249 62.100 -0.095 0.000 1.148 24 T CB -1.163 67.651 68.868 -0.090 0.000 0.863 24 T HN 0.213 8.354 8.240 -0.165 0.000 0.436 25 G N 0.949 109.719 108.800 -0.051 0.000 2.586 25 G HA2 -0.336 nan 3.960 nan 0.000 0.218 25 G HA3 -0.336 nan 3.960 nan 0.000 0.218 25 G C 0.570 175.488 174.900 0.031 0.000 1.216 25 G CA 1.849 46.912 45.100 -0.062 0.000 0.786 25 G HN -0.231 8.015 8.290 -0.074 0.000 0.583 26 W N 1.688 122.940 121.300 -0.080 0.000 2.379 26 W HA -0.273 nan 4.660 nan 0.000 0.307 26 W C 1.676 178.156 176.519 -0.065 0.000 1.200 26 W CA 1.319 58.621 57.345 -0.072 0.000 1.297 26 W CB 0.565 29.979 29.460 -0.077 0.000 1.140 26 W HN -0.617 7.686 8.180 0.153 -0.032 0.507 27 L N -1.114 120.212 121.223 0.173 0.000 2.263 27 L HA -0.378 nan 4.340 nan 0.000 0.216 27 L C 1.211 178.125 176.870 0.073 0.000 1.111 27 L CA 3.068 57.950 54.840 0.071 0.000 0.773 27 L CB -0.587 41.457 42.059 -0.025 0.000 0.906 27 L HN 0.510 8.702 8.230 0.121 0.111 0.439 28 L N -3.163 118.110 121.223 0.083 0.000 2.362 28 L HA -0.056 nan 4.340 nan 0.000 0.204 28 L C 1.898 178.829 176.870 0.103 0.000 1.060 28 L CA 1.629 56.505 54.840 0.061 0.000 0.827 28 L CB -0.623 41.449 42.059 0.021 0.000 1.027 28 L HN 0.185 8.235 8.230 0.095 0.237 0.474 29 K N -2.983 117.517 120.400 0.166 0.000 2.519 29 K HA -0.261 nan 4.320 nan 0.000 0.196 29 K C 2.111 178.876 176.600 0.275 0.000 1.041 29 K CA 1.883 58.303 56.287 0.221 0.000 0.954 29 K CB -0.632 32.029 32.500 0.269 0.000 0.774 29 K HN 0.145 8.324 8.250 0.183 0.181 0.480 30 Q N -0.634 119.293 119.800 0.211 0.000 2.063 30 Q HA 0.195 nan 4.340 nan 0.000 0.194 30 Q C -0.624 175.424 176.000 0.080 0.000 0.974 30 Q CA 2.062 57.930 55.803 0.109 0.000 0.827 30 Q CB -1.346 27.412 28.738 0.033 0.000 0.902 30 Q HN -0.308 8.104 8.270 0.205 -0.019 0.462 31 P HA -0.192 nan 4.420 nan 0.000 0.226 31 P C -0.741 176.594 177.300 0.059 0.000 1.139 31 P CA 1.197 64.334 63.100 0.062 0.000 0.777 31 P CB -0.298 31.435 31.700 0.054 0.000 0.757 32 M N -0.831 118.809 119.600 0.066 0.000 3.596 32 M HA -0.116 nan 4.480 nan 0.000 0.212 32 M C -1.143 175.190 176.300 0.055 0.000 1.519 32 M CA 0.606 55.942 55.300 0.060 0.000 1.670 32 M CB -1.528 31.113 32.600 0.069 0.000 1.113 32 M HN -0.377 7.870 8.290 0.080 0.091 0.565 33 A N 0.097 122.946 122.820 0.049 0.000 0.895 33 A HA -0.018 nan 4.320 nan 0.000 0.184 33 A C -1.300 176.312 177.584 0.047 0.000 1.103 33 A CA -0.112 51.951 52.037 0.044 0.000 0.872 33 A CB 0.014 19.040 19.000 0.043 0.000 0.421 33 A HN 0.384 8.499 8.150 0.049 0.064 0.445 34 G N 1.326 110.152 108.800 0.044 0.000 2.322 34 G HA2 -0.034 nan 3.960 nan 0.000 0.289 34 G HA3 -0.034 nan 3.960 nan 0.000 0.289 34 G C -1.279 173.647 174.900 0.043 0.000 1.687 34 G CA 0.066 45.195 45.100 0.048 0.000 0.944 34 G HN -0.649 7.665 8.290 0.039 0.000 0.718 35 V N 2.997 122.930 119.914 0.032 0.000 3.189 35 V HA 0.299 nan 4.120 nan 0.000 0.366 35 V C 0.115 176.219 176.094 0.017 0.000 1.313 35 V CA -0.079 62.233 62.300 0.019 0.000 1.302 35 V CB -0.303 31.522 31.823 0.003 0.000 1.260 35 V HN 0.202 8.410 8.190 0.029 0.000 0.484 36 I N -4.301 116.304 120.570 0.058 0.000 3.735 36 I HA 0.106 nan 4.170 nan 0.000 0.310 36 I C -0.374 175.829 176.117 0.143 0.000 1.270 36 I CA -1.875 59.497 61.300 0.120 0.000 1.207 36 I CB -0.994 37.148 38.000 0.236 0.000 1.013 36 I HN -0.498 7.617 8.210 0.066 0.135 0.452 37 D N 2.727 123.175 120.400 0.079 0.000 2.894 37 D HA -0.431 nan 4.640 nan 0.000 0.216 37 D C -0.125 176.220 176.300 0.076 0.000 1.245 37 D CA 1.258 55.296 54.000 0.064 0.000 0.728 37 D CB -0.832 39.998 40.800 0.049 0.000 0.924 37 D HN -0.075 8.236 8.370 0.058 0.094 0.395 38 A N -2.287 120.574 122.820 0.068 0.000 2.641 38 A HA -0.480 nan 4.320 nan 0.000 0.315 38 A C 0.418 178.028 177.584 0.043 0.000 1.518 38 A CA 1.748 53.814 52.037 0.049 0.000 0.945 38 A CB -0.727 18.289 19.000 0.028 0.000 0.954 38 A HN 0.541 8.732 8.150 0.067 0.000 0.448 39 E N -2.836 117.417 120.200 0.088 0.000 2.216 39 E HA -0.200 nan 4.350 nan 0.000 0.192 39 E C 1.646 178.204 176.600 -0.070 0.000 0.973 39 E CA 1.543 57.982 56.400 0.064 0.000 0.851 39 E CB 0.293 30.126 29.700 0.222 0.000 0.804 39 E HN 0.041 8.433 8.360 0.146 0.056 0.477 40 L N -0.356 120.830 121.223 -0.062 0.000 1.943 40 L HA -0.411 nan 4.340 nan 0.000 0.215 40 L C 1.555 178.352 176.870 -0.121 0.000 1.074 40 L CA 4.135 58.856 54.840 -0.199 0.000 0.759 40 L CB -0.398 41.638 42.059 -0.038 0.000 0.888 40 L HN -0.398 7.891 8.230 0.098 0.000 0.433 41 T N 0.101 114.628 114.554 -0.046 0.000 2.653 41 T HA -0.479 nan 4.350 nan 0.000 0.267 41 T C 2.474 177.129 174.700 -0.075 0.000 1.037 41 T CA 4.068 66.143 62.100 -0.041 0.000 1.159 41 T CB -0.933 67.926 68.868 -0.015 0.000 0.859 41 T HN 0.210 8.445 8.240 -0.008 0.000 0.449 42 I N -0.423 120.098 120.570 -0.081 0.000 2.226 42 I HA -0.443 nan 4.170 nan 0.000 0.245 42 I C 1.585 177.616 176.117 -0.144 0.000 1.100 42 I CA 3.686 64.926 61.300 -0.099 0.000 1.374 42 I CB -0.600 37.351 38.000 -0.082 0.000 1.057 42 I HN -0.562 7.600 8.210 -0.066 0.009 0.413 43 V N 0.056 119.865 119.914 -0.175 0.000 2.229 43 V HA -0.443 nan 4.120 nan 0.000 0.243 43 V C 1.711 177.686 176.094 -0.199 0.000 1.042 43 V CA 4.751 66.918 62.300 -0.223 0.000 1.000 43 V CB -0.707 30.954 31.823 -0.269 0.000 0.637 43 V HN 0.194 8.197 8.190 -0.172 0.084 0.446 44 L N -2.196 118.941 121.223 -0.144 0.000 1.997 44 L HA -0.558 nan 4.340 nan 0.000 0.216 44 L C 2.290 179.090 176.870 -0.117 0.000 1.074 44 L CA 3.744 58.536 54.840 -0.081 0.000 0.763 44 L CB -0.700 41.377 42.059 0.030 0.000 0.890 44 L HN -0.288 7.859 8.230 -0.138 0.000 0.434 45 S N -1.808 113.817 115.700 -0.126 0.000 2.370 45 S HA -0.339 nan 4.470 nan 0.000 0.226 45 S C 2.692 177.185 174.600 -0.178 0.000 1.033 45 S CA 3.770 61.877 58.200 -0.156 0.000 1.011 45 S CB -0.646 62.480 63.200 -0.124 0.000 0.852 45 S HN 0.382 8.515 8.310 -0.109 0.111 0.457 46 S N 2.102 117.690 115.700 -0.186 0.000 2.368 46 S HA -0.233 nan 4.470 nan 0.000 0.225 46 S C 2.070 176.529 174.600 -0.235 0.000 1.030 46 S CA 3.747 61.820 58.200 -0.212 0.000 0.999 46 S CB -0.273 62.779 63.200 -0.248 0.000 0.844 46 S HN -0.196 7.780 8.310 -0.182 0.225 0.459 47 I N 1.494 121.911 120.570 -0.255 0.000 2.194 47 I HA -0.477 nan 4.170 nan 0.000 0.246 47 I C 1.600 177.650 176.117 -0.113 0.000 1.093 47 I CA 1.872 63.033 61.300 -0.231 0.000 1.355 47 I CB -1.533 36.265 38.000 -0.337 0.000 1.046 47 I HN 0.523 8.391 8.210 -0.247 0.193 0.413 48 S N -0.373 115.201 115.700 -0.212 0.000 2.372 48 S HA -0.381 nan 4.470 nan 0.000 0.227 48 S C 2.431 176.996 174.600 -0.059 0.000 1.044 48 S CA 3.934 61.963 58.200 -0.285 0.000 1.050 48 S CB -0.388 62.598 63.200 -0.356 0.000 0.901 48 S HN -0.173 7.938 8.310 -0.239 0.056 0.447 49 L N 1.232 122.387 121.223 -0.114 0.000 1.955 49 L HA -0.354 nan 4.340 nan 0.000 0.213 49 L C 1.438 178.272 176.870 -0.060 0.000 1.072 49 L CA 2.993 57.771 54.840 -0.103 0.000 0.755 49 L CB -0.378 41.606 42.059 -0.125 0.000 0.888 49 L HN -0.612 7.413 8.230 -0.154 0.113 0.432 50 A N -1.966 120.817 122.820 -0.062 0.000 1.986 50 A HA -0.391 nan 4.320 nan 0.000 0.220 50 A C 2.334 179.983 177.584 0.108 0.000 1.171 50 A CA 3.116 55.151 52.037 -0.004 0.000 0.640 50 A CB -1.096 17.875 19.000 -0.048 0.000 0.811 50 A HN -0.159 7.924 8.150 -0.113 0.000 0.451 51 C N -1.525 117.899 119.300 0.206 0.000 2.476 51 C HA -0.321 nan 4.460 nan 0.000 0.278 51 C C 1.726 176.795 174.990 0.133 0.000 1.274 51 C CA 4.199 63.440 59.018 0.371 0.000 1.713 51 C CB -1.864 26.274 27.740 0.664 0.000 2.039 51 C HN 0.382 8.703 8.230 0.170 0.011 0.484 52 K N -0.431 120.016 120.400 0.079 0.000 2.160 52 K HA -0.493 nan 4.320 nan 0.000 0.206 52 K C 2.244 178.753 176.600 -0.150 0.000 1.047 52 K CA 3.577 59.779 56.287 -0.142 0.000 0.930 52 K CB -0.260 32.075 32.500 -0.275 0.000 0.720 52 K HN 0.069 8.392 8.250 0.122 0.000 0.450 53 Q N -1.771 117.970 119.800 -0.099 0.000 2.089 53 Q HA -0.216 nan 4.340 nan 0.000 0.195 53 Q C 2.685 178.618 176.000 -0.111 0.000 0.963 53 Q CA 2.727 58.475 55.803 -0.090 0.000 0.834 53 Q CB 0.254 28.963 28.738 -0.049 0.000 0.906 53 Q HN -0.615 7.486 8.270 -0.054 0.136 0.452 54 I N 0.474 120.979 120.570 -0.108 0.000 2.151 54 I HA -0.504 nan 4.170 nan 0.000 0.243 54 I C 1.854 177.731 176.117 -0.400 0.000 1.080 54 I CA 2.439 63.652 61.300 -0.145 0.000 1.339 54 I CB -1.289 36.725 38.000 0.023 0.000 1.039 54 I HN 0.111 8.210 8.210 -0.055 0.078 0.409 55 A N -1.493 120.898 122.820 -0.714 0.000 2.009 55 A HA -0.429 nan 4.320 nan 0.000 0.222 55 A C 2.000 179.438 177.584 -0.244 0.000 1.175 55 A CA 3.561 55.227 52.037 -0.619 0.000 0.651 55 A CB -1.053 17.716 19.000 -0.384 0.000 0.815 55 A HN 0.542 8.278 8.150 -0.691 0.000 0.459 56 S N -1.876 113.720 115.700 -0.174 0.000 2.425 56 S HA -0.151 nan 4.470 nan 0.000 0.225 56 S C 1.814 176.380 174.600 -0.058 0.000 1.024 56 S CA 3.396 61.541 58.200 -0.092 0.000 0.951 56 S CB -0.196 62.957 63.200 -0.078 0.000 0.796 56 S HN -0.274 7.779 8.310 -0.195 0.140 0.498 57 L N 1.601 122.790 121.223 -0.056 0.000 1.970 57 L HA -0.394 nan 4.340 nan 0.000 0.212 57 L C 2.239 179.110 176.870 0.003 0.000 1.071 57 L CA 3.276 58.108 54.840 -0.013 0.000 0.751 57 L CB -0.418 41.647 42.059 0.010 0.000 0.889 57 L HN -0.243 7.836 8.230 -0.085 0.099 0.432 58 V N -0.513 119.406 119.914 0.007 0.000 2.226 58 V HA -0.600 nan 4.120 nan 0.000 0.254 58 V C 1.487 177.603 176.094 0.037 0.000 1.065 58 V CA 3.803 66.134 62.300 0.051 0.000 1.039 58 V CB -0.699 31.184 31.823 0.099 0.000 0.653 58 V HN -0.135 8.038 8.190 -0.028 0.000 0.450 59 Q N -4.147 115.664 119.800 0.018 0.000 2.234 59 Q HA -0.270 nan 4.340 nan 0.000 0.206 59 Q C 0.423 176.430 176.000 0.012 0.000 0.980 59 Q CA 1.464 57.277 55.803 0.017 0.000 0.869 59 Q CB 0.381 29.121 28.738 0.003 0.000 0.912 59 Q HN -0.503 7.765 8.270 -0.004 0.000 0.436 60 R N -3.837 116.667 120.500 0.006 0.000 4.101 60 R HA -0.425 nan 4.340 nan 0.000 0.334 60 R C -1.846 174.454 176.300 -0.000 0.000 0.241 60 R CA 0.379 56.483 56.100 0.006 0.000 1.103 60 R CB -0.988 29.320 30.300 0.014 0.000 1.122 60 R HN 0.172 8.274 8.270 0.001 0.168 0.500 83 L N 1.215 122.462 121.223 0.041 0.000 2.397 83 L HA -0.518 nan 4.340 nan 0.000 0.225 83 L C 0.866 177.775 176.870 0.064 0.000 1.116 83 L CA 2.482 57.354 54.840 0.054 0.000 0.850 83 L CB -1.088 41.007 42.059 0.059 0.000 0.919 83 L HN -0.030 8.222 8.230 0.037 0.000 0.453 84 D N -3.160 117.272 120.400 0.052 0.000 2.249 84 D HA -0.116 nan 4.640 nan 0.000 0.205 84 D C 2.062 178.395 176.300 0.054 0.000 0.962 84 D CA 2.676 56.707 54.000 0.052 0.000 0.860 84 D CB -0.408 40.407 40.800 0.026 0.000 0.955 84 D HN -0.003 8.364 8.370 0.042 0.028 0.505 85 V N -1.443 118.498 119.914 0.046 0.000 3.490 85 V HA 0.015 nan 4.120 nan 0.000 0.315 85 V C -0.609 175.519 176.094 0.057 0.000 1.284 85 V CA 1.003 63.331 62.300 0.046 0.000 1.233 85 V CB -0.945 30.897 31.823 0.032 0.000 1.101 85 V HN 0.125 8.244 8.190 0.040 0.094 0.425 86 V N -1.574 118.381 119.914 0.069 0.000 3.363 86 V HA 0.199 nan 4.120 nan 0.000 0.270 86 V C 0.467 176.618 176.094 0.095 0.000 1.667 86 V CA 1.494 63.837 62.300 0.071 0.000 1.034 86 V CB 0.926 32.782 31.823 0.055 0.000 0.857 86 V HN -0.415 7.720 8.190 0.071 0.098 0.410 87 S N 0.279 116.049 115.700 0.116 0.000 2.522 87 S HA -0.114 nan 4.470 nan 0.000 0.227 87 S C 1.183 175.920 174.600 0.228 0.000 0.986 87 S CA 3.130 61.430 58.200 0.167 0.000 0.929 87 S CB -0.013 63.298 63.200 0.185 0.000 0.769 87 S HN -0.167 8.096 8.310 0.103 0.109 0.529 88 N N 0.638 119.451 118.700 0.188 0.000 2.333 88 N HA -0.223 nan 4.740 nan 0.000 0.178 88 N C 0.993 176.627 175.510 0.207 0.000 1.018 88 N CA 2.678 55.860 53.050 0.219 0.000 0.882 88 N CB -0.384 38.195 38.487 0.154 0.000 0.984 88 N HN -0.576 7.850 8.380 0.142 0.039 0.434 89 E N 0.312 120.599 120.200 0.144 0.000 2.267 89 E HA -0.253 nan 4.350 nan 0.000 0.197 89 E C 1.566 178.226 176.600 0.101 0.000 0.998 89 E CA 2.634 59.099 56.400 0.109 0.000 0.830 89 E CB -0.135 29.612 29.700 0.078 0.000 0.751 89 E HN 0.080 8.373 8.360 0.127 0.143 0.491 90 V N -0.656 119.329 119.914 0.119 0.000 2.535 90 V HA -0.290 nan 4.120 nan 0.000 0.246 90 V C 1.648 177.786 176.094 0.072 0.000 1.045 90 V CA 3.567 65.916 62.300 0.081 0.000 1.058 90 V CB -0.817 31.057 31.823 0.085 0.000 0.689 90 V HN -0.530 7.584 8.190 0.150 0.166 0.461 91 F N 0.949 120.859 119.950 -0.065 0.000 2.063 91 F HA -0.526 nan 4.527 nan 0.000 0.298 91 F C 1.305 177.030 175.800 -0.125 0.000 1.109 91 F CA 3.273 61.167 58.000 -0.178 0.000 1.212 91 F CB -0.124 38.792 39.000 -0.140 0.000 0.973 91 F HN -0.620 7.762 8.300 0.286 0.090 0.480 92 S N -2.716 113.007 115.700 0.038 0.000 2.348 92 S HA -0.457 nan 4.470 nan 0.000 0.221 92 S C 2.050 176.606 174.600 -0.073 0.000 1.033 92 S CA 3.718 61.894 58.200 -0.040 0.000 1.010 92 S CB -0.593 62.635 63.200 0.047 0.000 0.891 92 S HN -0.490 7.928 8.310 0.180 0.000 0.442 93 S N 1.669 117.351 115.700 -0.029 0.000 2.402 93 S HA -0.295 nan 4.470 nan 0.000 0.233 93 S C 1.109 175.660 174.600 -0.081 0.000 1.030 93 S CA 2.646 60.826 58.200 -0.034 0.000 1.003 93 S CB -0.020 63.172 63.200 -0.014 0.000 0.813 93 S HN -0.619 7.696 8.310 0.008 0.000 0.477 94 C N -2.259 116.954 119.300 -0.144 0.000 2.791 94 C HA 0.115 nan 4.460 nan 0.000 0.270 94 C C -0.015 174.802 174.990 -0.287 0.000 1.257 94 C CA -0.543 58.357 59.018 -0.197 0.000 1.699 94 C CB -0.245 27.373 27.740 -0.204 0.000 1.904 94 C HN -0.050 7.970 8.230 -0.150 0.120 0.603 95 L N -2.264 118.761 121.223 -0.331 0.000 3.086 95 L HA 0.171 nan 4.340 nan 0.000 0.274 95 L C 0.759 177.494 176.870 -0.224 0.000 1.184 95 L CA 0.172 54.789 54.840 -0.372 0.000 1.002 95 L CB 1.361 43.017 42.059 -0.671 0.000 1.383 95 L HN -0.233 7.638 8.230 -0.294 0.183 0.582 96 R N 0.559 121.003 120.500 -0.093 0.000 2.343 96 R HA -0.206 nan 4.340 nan 0.000 0.202 96 R C 0.142 176.608 176.300 0.277 0.000 1.023 96 R CA 2.168 58.344 56.100 0.127 0.000 1.084 96 R CB -0.949 29.537 30.300 0.309 0.000 0.956 96 R HN 0.130 8.340 8.270 -0.100 0.000 0.478 97 S N -2.565 113.176 115.700 0.068 0.000 2.539 97 S HA 0.085 nan 4.470 nan 0.000 0.226 97 S C -0.503 174.114 174.600 0.028 0.000 1.054 97 S CA 0.033 58.271 58.200 0.062 0.000 0.910 97 S CB 0.756 63.946 63.200 -0.015 0.000 0.818 97 S HN -0.111 8.076 8.310 -0.041 0.099 0.490 98 S N 4.382 120.049 115.700 -0.055 0.000 2.399 98 S HA 0.104 nan 4.470 nan 0.000 0.301 98 S C 0.449 175.009 174.600 -0.066 0.000 1.093 98 S CA -0.167 57.986 58.200 -0.079 0.000 1.077 98 S CB 0.071 63.180 63.200 -0.152 0.000 0.980 98 S HN -0.533 7.591 8.310 -0.101 0.125 0.494 99 G N 4.381 113.184 108.800 0.005 0.000 2.470 99 G HA2 -0.350 nan 3.960 nan 0.000 0.220 99 G HA3 -0.350 nan 3.960 nan 0.000 0.220 99 G C -0.092 174.817 174.900 0.015 0.000 1.121 99 G CA 1.545 46.664 45.100 0.033 0.000 0.766 99 G HN 0.481 8.781 8.290 0.017 0.000 0.553 100 R N -0.742 119.751 120.500 -0.011 0.000 2.083 100 R HA -0.235 nan 4.340 nan 0.000 0.237 100 R C 1.640 177.914 176.300 -0.044 0.000 1.137 100 R CA 2.121 58.209 56.100 -0.020 0.000 0.951 100 R CB -0.202 29.950 30.300 -0.247 0.000 0.851 100 R HN -0.338 7.882 8.270 -0.030 0.032 0.434 101 T N -1.579 112.902 114.554 -0.120 0.000 4.099 101 T HA 0.097 nan 4.350 nan 0.000 0.223 101 T C 0.857 175.487 174.700 -0.117 0.000 0.968 101 T CA -0.703 61.328 62.100 -0.116 0.000 0.966 101 T CB -1.741 67.004 68.868 -0.205 0.000 1.328 101 T HN -0.439 7.609 8.240 -0.148 0.103 0.783 102 G N 3.465 112.239 108.800 -0.044 0.000 2.596 102 G HA2 -0.254 nan 3.960 nan 0.000 0.223 102 G HA3 -0.254 nan 3.960 nan 0.000 0.223 102 G C -1.088 173.748 174.900 -0.106 0.000 1.120 102 G CA 1.886 46.955 45.100 -0.051 0.000 0.752 102 G HN 0.117 8.349 8.290 0.016 0.067 0.596 103 I N -1.616 118.921 120.570 -0.055 0.000 2.841 103 I HA 0.215 nan 4.170 nan 0.000 0.298 103 I C -2.742 173.391 176.117 0.025 0.000 1.304 103 I CA -1.868 59.413 61.300 -0.033 0.000 1.019 103 I CB 2.650 40.658 38.000 0.012 0.000 1.282 103 I HN -0.791 7.378 8.210 -0.019 0.029 0.432 104 I N 1.125 121.737 120.570 0.070 0.000 3.457 104 I HA 0.868 nan 4.170 nan 0.000 0.307 104 I C -1.614 174.628 176.117 0.209 0.000 1.138 104 I CA -2.651 58.763 61.300 0.189 0.000 0.974 104 I CB 3.781 41.980 38.000 0.331 0.000 1.324 104 I HN -0.045 8.195 8.210 0.050 0.000 0.485 105 A N -0.859 122.105 122.820 0.241 0.000 2.529 105 A HA 0.575 nan 4.320 nan 0.000 0.296 105 A C -2.101 175.562 177.584 0.131 0.000 1.205 105 A CA -0.697 51.453 52.037 0.189 0.000 0.671 105 A CB 2.461 21.591 19.000 0.216 0.000 1.301 105 A HN -0.160 8.173 8.150 0.305 0.000 0.450 106 S N -2.128 113.675 115.700 0.171 0.000 4.151 106 S HA 0.080 nan 4.470 nan 0.000 0.220 106 S C -1.045 173.631 174.600 0.128 0.000 1.151 106 S CA 0.112 58.375 58.200 0.106 0.000 1.347 106 S CB 0.679 63.918 63.200 0.066 0.000 1.781 106 S HN 0.050 8.493 8.310 0.222 0.000 0.681 107 E N 0.674 120.894 120.200 0.033 0.000 2.597 107 E HA -0.053 nan 4.350 nan 0.000 0.256 107 E C 0.465 177.061 176.600 -0.006 0.000 1.120 107 E CA 1.071 57.453 56.400 -0.029 0.000 1.824 107 E CB 0.404 30.080 29.700 -0.039 0.000 3.035 107 E HN 0.049 8.429 8.360 0.034 0.000 1.045 108 E N 1.351 121.554 120.200 0.004 0.000 2.130 108 E HA -0.255 nan 4.350 nan 0.000 0.196 108 E C 0.297 176.908 176.600 0.019 0.000 0.998 108 E CA 1.581 57.986 56.400 0.008 0.000 0.806 108 E CB -0.357 29.354 29.700 0.019 0.000 0.738 108 E HN 0.136 8.499 8.360 0.005 0.000 0.459 109 E N -0.025 120.198 120.200 0.038 0.000 2.373 109 E HA 0.022 nan 4.350 nan 0.000 0.263 109 E C -0.476 176.153 176.600 0.048 0.000 1.073 109 E CA -0.359 56.068 56.400 0.045 0.000 0.894 109 E CB 0.602 30.338 29.700 0.060 0.000 1.008 109 E HN -0.762 7.625 8.360 0.045 0.000 0.420 110 D N 0.174 120.599 120.400 0.042 0.000 2.615 110 D HA 0.221 nan 4.640 nan 0.000 0.236 110 D C -1.548 174.780 176.300 0.046 0.000 1.233 110 D CA 0.702 54.728 54.000 0.043 0.000 0.829 110 D CB -0.046 40.770 40.800 0.028 0.000 1.024 110 D HN 0.268 8.661 8.370 0.038 0.000 0.490 111 V N -0.279 119.666 119.914 0.052 0.000 2.775 111 V HA 0.296 nan 4.120 nan 0.000 0.295 111 V C -2.301 173.830 176.094 0.063 0.000 1.226 111 V CA -1.301 61.030 62.300 0.053 0.000 0.934 111 V CB 2.386 34.239 31.823 0.050 0.000 1.056 111 V HN -0.589 7.546 8.190 0.056 0.089 0.436 112 P HA 0.034 nan 4.420 nan 0.000 0.242 112 P C -0.404 176.940 177.300 0.075 0.000 1.197 112 P CA 0.333 63.478 63.100 0.075 0.000 0.765 112 P CB -0.272 31.468 31.700 0.067 0.000 0.936 113 V N -5.118 114.838 119.914 0.069 0.000 3.237 113 V HA -0.042 nan 4.120 nan 0.000 0.305 113 V C -0.922 175.213 176.094 0.070 0.000 1.096 113 V CA 0.342 62.682 62.300 0.065 0.000 1.130 113 V CB 0.122 31.984 31.823 0.064 0.000 1.048 113 V HN -0.632 7.492 8.190 0.066 0.105 0.484 114 A N -0.333 122.517 122.820 0.050 0.000 2.018 114 A HA 0.274 nan 4.320 nan 0.000 0.165 114 A C -1.870 175.698 177.584 -0.027 0.000 1.969 114 A CA 0.860 52.921 52.037 0.039 0.000 1.528 114 A CB 1.648 20.679 19.000 0.052 0.000 1.630 114 A HN 0.129 8.304 8.150 0.041 0.000 0.325 115 V N -5.550 114.321 119.914 -0.071 0.000 2.966 115 V HA 0.187 nan 4.120 nan 0.000 0.288 115 V C -2.106 174.010 176.094 0.037 0.000 1.380 115 V CA -1.832 60.368 62.300 -0.166 0.000 0.966 115 V CB 2.619 33.902 31.823 -0.900 0.000 1.115 115 V HN -0.800 7.364 8.190 -0.043 0.000 0.436 116 E N 5.173 125.605 120.200 0.388 0.000 2.151 116 E HA 0.246 nan 4.350 nan 0.000 0.275 116 E C -0.028 176.786 176.600 0.355 0.000 0.936 116 E CA -0.879 55.697 56.400 0.293 0.000 0.777 116 E CB 1.654 31.454 29.700 0.166 0.000 1.108 116 E HN -0.049 8.674 8.360 0.605 0.000 0.401 117 E N 3.874 124.210 120.200 0.226 0.000 3.092 117 E HA -0.490 nan 4.350 nan 0.000 0.398 117 E C 1.806 178.537 176.600 0.218 0.000 1.486 117 E CA 2.187 58.693 56.400 0.176 0.000 1.183 117 E CB -1.956 27.799 29.700 0.092 0.000 1.571 117 E HN 0.622 9.084 8.360 0.171 0.000 0.502 118 S N 2.035 117.816 115.700 0.135 0.000 2.444 118 S HA -0.257 nan 4.470 nan 0.000 0.244 118 S C 0.038 174.744 174.600 0.176 0.000 1.025 118 S CA 1.869 60.116 58.200 0.079 0.000 0.995 118 S CB 0.140 63.307 63.200 -0.055 0.000 0.781 118 S HN 0.481 8.825 8.310 0.057 0.000 0.496 119 Y N -1.639 118.661 120.300 0.001 0.000 2.958 119 Y HA 0.321 nan 4.550 nan 0.000 0.336 119 Y C -1.609 174.296 175.900 0.008 0.000 1.160 119 Y CA -4.664 53.434 58.100 -0.002 0.000 1.292 119 Y CB -2.046 36.404 38.460 -0.017 0.000 1.306 119 Y HN -0.353 8.404 8.280 0.920 0.075 0.547 120 S N 2.050 117.842 115.700 0.153 0.000 2.747 120 S HA 0.315 nan 4.470 nan 0.000 0.300 120 S C -0.710 173.937 174.600 0.078 0.000 1.121 120 S CA -1.113 57.137 58.200 0.082 0.000 0.995 120 S CB 2.886 66.135 63.200 0.081 0.000 1.113 120 S HN -0.301 8.101 8.310 0.152 0.000 0.547 121 G N -0.672 108.177 108.800 0.082 0.000 3.000 121 G HA2 0.205 nan 3.960 nan 0.000 0.170 121 G HA3 0.205 nan 3.960 nan 0.000 0.170 121 G C -1.797 173.165 174.900 0.103 0.000 1.160 121 G CA 0.689 45.859 45.100 0.117 0.000 0.945 121 G HN -0.277 8.057 8.290 0.075 0.000 0.593 122 N N 0.118 118.914 118.700 0.159 0.000 2.387 122 N HA 0.317 nan 4.740 nan 0.000 0.259 122 N C -1.754 173.662 175.510 -0.156 0.000 1.369 122 N CA -0.124 52.881 53.050 -0.075 0.000 0.867 122 N CB 1.896 40.214 38.487 -0.281 0.000 1.341 122 N HN 0.109 8.790 8.380 0.377 -0.074 0.495 123 Y N -3.514 116.794 120.300 0.013 0.000 2.953 123 Y HA 0.456 nan 4.550 nan 0.000 0.321 123 Y C -2.323 173.592 175.900 0.025 0.000 1.514 123 Y CA -1.904 56.208 58.100 0.020 0.000 1.091 123 Y CB 1.629 40.095 38.460 0.010 0.000 1.700 123 Y HN -0.681 7.841 8.280 0.403 0.000 0.436 124 I N -2.077 118.630 120.570 0.229 0.000 2.842 124 I HA 0.481 nan 4.170 nan 0.000 0.297 124 I C -3.112 173.040 176.117 0.058 0.000 1.380 124 I CA -0.724 60.654 61.300 0.130 0.000 1.018 124 I CB 4.148 42.243 38.000 0.159 0.000 1.311 124 I HN 0.069 8.433 8.210 0.257 0.000 0.439 125 V N 6.330 126.271 119.914 0.045 0.000 2.569 125 V HA 0.635 nan 4.120 nan 0.000 0.301 125 V C -2.576 173.583 176.094 0.110 0.000 1.044 125 V CA -2.163 60.139 62.300 0.002 0.000 0.874 125 V CB 2.935 34.793 31.823 0.059 0.000 1.002 125 V HN 0.200 8.439 8.190 0.082 0.000 0.424 126 V N 4.534 124.447 119.914 -0.002 0.000 2.567 126 V HA 0.848 nan 4.120 nan 0.000 0.289 126 V C -2.322 173.823 176.094 0.085 0.000 1.049 126 V CA -3.417 58.919 62.300 0.060 0.000 0.969 126 V CB 0.742 32.564 31.823 -0.002 0.000 0.995 126 V HN 0.089 8.133 8.190 -0.242 0.000 0.471 127 F N 5.736 125.554 119.950 -0.221 0.000 2.518 127 F HA 0.355 nan 4.527 nan 0.000 0.323 127 F C -1.968 173.696 175.800 -0.226 0.000 1.129 127 F CA -0.738 57.025 58.000 -0.394 0.000 0.920 127 F CB 3.373 41.527 39.000 -1.411 0.000 1.160 127 F HN -0.008 8.182 8.300 0.019 0.121 0.440 128 D N 8.609 128.599 120.400 -0.684 0.000 2.473 128 D HA 0.385 nan 4.640 nan 0.000 0.226 128 D C -1.112 174.764 176.300 -0.706 0.000 1.089 128 D CA -3.109 50.614 54.000 -0.461 0.000 0.883 128 D CB 1.848 42.486 40.800 -0.271 0.000 1.029 128 D HN -0.223 7.692 8.370 -0.757 0.000 0.517 129 P HA -0.305 nan 4.420 nan 0.000 0.216 129 P C -1.452 175.743 177.300 -0.176 0.000 0.860 129 P CA 1.779 64.749 63.100 -0.217 0.000 1.042 129 P CB 0.246 31.926 31.700 -0.032 0.000 0.716 130 L N -6.737 114.432 121.223 -0.090 0.000 2.535 130 L HA 0.235 nan 4.340 nan 0.000 0.259 130 L C -0.638 176.167 176.870 -0.109 0.000 1.263 130 L CA -2.073 52.731 54.840 -0.059 0.000 1.282 130 L CB 1.790 43.862 42.059 0.022 0.000 1.901 130 L HN -0.198 7.981 8.230 -0.084 0.000 0.572 131 D N -1.979 118.367 120.400 -0.091 0.000 2.804 131 D HA 0.043 nan 4.640 nan 0.000 0.308 131 D C -0.875 175.373 176.300 -0.088 0.000 1.371 131 D CA -0.874 53.059 54.000 -0.113 0.000 0.823 131 D CB 0.693 41.402 40.800 -0.152 0.000 1.126 131 D HN 0.241 8.571 8.370 -0.068 0.000 0.467 132 G N -2.291 106.476 108.800 -0.056 0.000 1.968 132 G HA2 -0.115 nan 3.960 nan 0.000 0.183 132 G HA3 -0.115 nan 3.960 nan 0.000 0.183 132 G C -0.024 174.868 174.900 -0.014 0.000 1.665 132 G CA -0.165 44.912 45.100 -0.039 0.000 1.015 132 G HN -0.774 7.488 8.290 -0.047 0.000 0.624 133 S N 5.256 120.950 115.700 -0.009 0.000 2.407 133 S HA -0.520 nan 4.470 nan 0.000 0.244 133 S C 1.818 176.425 174.600 0.012 0.000 1.077 133 S CA 3.546 61.748 58.200 0.002 0.000 1.159 133 S CB -0.268 62.933 63.200 0.000 0.000 1.045 133 S HN 0.523 8.822 8.310 -0.017 0.000 0.438 134 S N 0.921 116.632 115.700 0.018 0.000 2.345 134 S HA -0.199 nan 4.470 nan 0.000 0.220 134 S C 1.775 176.390 174.600 0.024 0.000 1.031 134 S CA 2.280 60.496 58.200 0.027 0.000 0.996 134 S CB -0.645 62.580 63.200 0.042 0.000 0.882 134 S HN -0.064 8.256 8.310 0.018 0.000 0.445 135 N N 2.336 121.045 118.700 0.016 0.000 2.231 135 N HA -0.369 nan 4.740 nan 0.000 0.199 135 N C 1.673 177.190 175.510 0.012 0.000 0.965 135 N CA 2.621 55.673 53.050 0.004 0.000 0.919 135 N CB -0.188 38.287 38.487 -0.020 0.000 1.067 135 N HN -0.025 8.363 8.380 0.014 0.000 0.583 136 I N -1.298 119.283 120.570 0.018 0.000 2.142 136 I HA -0.350 nan 4.170 nan 0.000 0.240 136 I C 1.483 177.618 176.117 0.031 0.000 1.078 136 I CA 3.083 64.400 61.300 0.029 0.000 1.343 136 I CB 0.021 38.042 38.000 0.035 0.000 1.046 136 I HN -0.543 7.657 8.210 0.015 0.019 0.405 137 D N 2.692 123.109 120.400 0.028 0.000 2.355 137 D HA -0.371 nan 4.640 nan 0.000 0.192 137 D C 0.688 177.005 176.300 0.029 0.000 1.014 137 D CA 3.217 57.234 54.000 0.029 0.000 0.862 137 D CB -0.464 40.353 40.800 0.028 0.000 0.986 137 D HN 0.163 8.549 8.370 0.026 0.000 0.456 138 A N -2.228 120.609 122.820 0.029 0.000 2.793 138 A HA 0.219 nan 4.320 nan 0.000 0.301 138 A C -1.137 176.464 177.584 0.028 0.000 1.172 138 A CA -0.745 51.310 52.037 0.029 0.000 0.973 138 A CB -0.113 18.905 19.000 0.030 0.000 1.164 138 A HN -0.237 7.931 8.150 0.030 0.000 0.542 139 A N -0.325 122.513 122.820 0.029 0.000 2.377 139 A HA -0.136 nan 4.320 nan 0.000 0.274 139 A C -0.752 176.849 177.584 0.029 0.000 1.178 139 A CA 1.353 53.405 52.037 0.026 0.000 0.836 139 A CB 0.915 19.934 19.000 0.033 0.000 1.111 139 A HN -0.195 7.796 8.150 0.031 0.177 0.517 140 V N -4.207 115.724 119.914 0.029 0.000 3.991 140 V HA 0.053 nan 4.120 nan 0.000 0.287 140 V C -1.342 174.777 176.094 0.041 0.000 1.744 140 V CA 1.018 63.339 62.300 0.035 0.000 1.275 140 V CB 1.310 33.148 31.823 0.024 0.000 0.997 140 V HN 0.630 8.834 8.190 0.024 0.000 0.373 141 S N -1.476 114.242 115.700 0.031 0.000 2.548 141 S HA 0.282 nan 4.470 nan 0.000 0.278 141 S C -2.028 172.576 174.600 0.006 0.000 1.150 141 S CA 0.359 58.576 58.200 0.028 0.000 0.907 141 S CB 3.584 66.789 63.200 0.009 0.000 1.108 141 S HN -0.413 7.907 8.310 0.017 0.000 0.459 142 T N 2.234 116.789 114.554 0.002 0.000 2.769 142 T HA 0.327 nan 4.350 nan 0.000 0.306 142 T C -2.196 172.396 174.700 -0.180 0.000 1.400 142 T CA -0.864 61.211 62.100 -0.043 0.000 1.007 142 T CB 3.924 72.813 68.868 0.034 0.000 1.392 142 T HN -0.204 8.052 8.240 0.026 0.000 0.500 143 G N 0.113 108.750 108.800 -0.271 0.000 2.650 143 G HA2 0.245 nan 3.960 nan 0.000 0.310 143 G HA3 0.245 nan 3.960 nan 0.000 0.310 143 G C -3.001 171.685 174.900 -0.356 0.000 1.270 143 G CA -0.149 44.626 45.100 -0.542 0.000 0.810 143 G HN 0.140 8.326 8.290 -0.173 0.000 0.493 144 S N -1.531 114.008 115.700 -0.268 0.000 2.547 144 S HA 0.473 nan 4.470 nan 0.000 0.281 144 S C -1.460 173.057 174.600 -0.139 0.000 1.118 144 S CA -0.811 57.248 58.200 -0.234 0.000 0.947 144 S CB 3.578 66.691 63.200 -0.146 0.000 1.053 144 S HN -0.182 7.972 8.310 -0.260 0.000 0.482 145 I N 3.484 123.917 120.570 -0.229 0.000 2.382 145 I HA 0.600 nan 4.170 nan 0.000 0.285 145 I C -1.344 174.709 176.117 -0.106 0.000 1.007 145 I CA -0.659 60.551 61.300 -0.149 0.000 1.142 145 I CB 0.666 38.542 38.000 -0.207 0.000 1.289 145 I HN -0.117 7.886 8.210 -0.345 0.000 0.453 146 F N 5.390 125.286 119.950 -0.090 0.000 2.507 146 F HA 0.872 nan 4.527 nan 0.000 0.327 146 F C -1.712 174.001 175.800 -0.145 0.000 1.068 146 F CA -3.331 54.641 58.000 -0.047 0.000 0.965 146 F CB 2.675 41.786 39.000 0.186 0.000 1.192 146 F HN 0.627 8.733 8.300 -0.323 0.000 0.476 147 G N -0.530 108.151 108.800 -0.198 0.000 2.740 147 G HA2 0.599 nan 3.960 nan 0.000 0.296 147 G HA3 0.599 nan 3.960 nan 0.000 0.296 147 G C -2.862 171.602 174.900 -0.727 0.000 1.439 147 G CA -0.346 44.464 45.100 -0.484 0.000 1.066 147 G HN -0.076 8.150 8.290 -0.106 0.000 0.527 148 I N 4.419 124.663 120.570 -0.544 0.000 2.321 148 I HA 0.491 nan 4.170 nan 0.000 0.291 148 I C -1.614 174.247 176.117 -0.427 0.000 0.998 148 I CA -0.862 60.166 61.300 -0.452 0.000 1.227 148 I CB 1.655 39.564 38.000 -0.153 0.000 1.368 148 I HN 0.953 8.905 8.210 -0.429 0.000 0.466 149 Y N 7.141 127.436 120.300 -0.008 0.000 2.331 149 Y HA 0.299 nan 4.550 nan 0.000 0.338 149 Y C -0.468 175.471 175.900 0.065 0.000 0.976 149 Y CA -2.488 55.607 58.100 -0.009 0.000 1.137 149 Y CB 0.716 39.151 38.460 -0.042 0.000 1.172 149 Y HN 0.350 8.381 8.280 -0.414 0.000 0.478 150 S N 3.072 118.892 115.700 0.199 0.000 2.790 150 S HA 0.363 nan 4.470 nan 0.000 0.202 150 S C -2.129 172.516 174.600 0.075 0.000 1.383 150 S CA -2.877 55.412 58.200 0.148 0.000 1.026 150 S CB -0.760 62.505 63.200 0.109 0.000 1.253 150 S HN -0.091 8.324 8.310 0.174 0.000 0.489 151 P HA -0.023 nan 4.420 nan 0.000 0.257 151 P C -0.625 176.680 177.300 0.007 0.000 1.269 151 P CA 0.287 63.409 63.100 0.037 0.000 1.122 151 P CB -0.745 30.977 31.700 0.037 0.000 1.285 152 N N 3.329 122.026 118.700 -0.005 0.000 2.405 152 N HA -0.344 nan 4.740 nan 0.000 0.189 152 N C -0.558 174.941 175.510 -0.019 0.000 1.021 152 N CA 2.392 55.428 53.050 -0.024 0.000 0.891 152 N CB 0.115 38.592 38.487 -0.018 0.000 0.955 152 N HN 0.111 8.488 8.380 0.005 0.006 0.443 153 D N -3.945 116.450 120.400 -0.008 0.000 2.735 153 D HA 0.105 nan 4.640 nan 0.000 0.291 153 D C -1.349 174.951 176.300 -0.000 0.000 1.205 153 D CA -0.134 53.862 54.000 -0.006 0.000 0.777 153 D CB -0.153 40.644 40.800 -0.006 0.000 1.234 153 D HN -0.778 7.550 8.370 -0.004 0.039 0.520 154 E N 0.142 120.344 120.200 0.004 0.000 3.570 154 E HA -0.074 nan 4.350 nan 0.000 0.298 154 E C 0.822 177.429 176.600 0.011 0.000 1.489 154 E CA 0.447 56.854 56.400 0.012 0.000 1.457 154 E CB 1.373 31.088 29.700 0.024 0.000 1.247 154 E HN -0.205 8.155 8.360 0.001 0.000 0.778 155 C N -0.561 118.749 119.300 0.017 0.000 2.175 155 C HA -0.340 nan 4.460 nan 0.000 0.224 155 C C 1.343 176.340 174.990 0.010 0.000 1.025 155 C CA 2.380 61.408 59.018 0.016 0.000 1.852 155 C CB -1.181 26.573 27.740 0.024 0.000 1.661 155 C HN 0.816 9.060 8.230 0.023 0.000 0.367 156 I N -2.770 117.806 120.570 0.011 0.000 3.751 156 I HA -0.323 nan 4.170 nan 0.000 0.238 156 I C 1.135 177.255 176.117 0.005 0.000 0.999 156 I CA 1.468 62.773 61.300 0.007 0.000 1.408 156 I CB -0.708 37.295 38.000 0.004 0.000 1.581 156 I HN 0.141 8.360 8.210 0.014 0.000 0.352 157 V N 0.042 119.959 119.914 0.005 0.000 2.232 157 V HA -0.319 nan 4.120 nan 0.000 0.241 157 V C 0.451 176.543 176.094 -0.004 0.000 1.036 157 V CA 2.209 64.508 62.300 -0.001 0.000 0.993 157 V CB 0.215 32.036 31.823 -0.003 0.000 0.639 157 V HN -0.238 7.895 8.190 0.008 0.062 0.459 158 D N -4.420 115.977 120.400 -0.005 0.000 2.664 158 D HA 0.251 nan 4.640 nan 0.000 0.292 158 D C -1.253 175.046 176.300 -0.001 0.000 1.214 158 D CA -1.037 52.959 54.000 -0.008 0.000 0.932 158 D CB 1.488 42.276 40.800 -0.021 0.000 1.420 158 D HN -0.293 8.074 8.370 -0.004 0.000 0.471 159 S N -0.154 115.547 115.700 0.002 0.000 2.550 159 S HA -0.171 nan 4.470 nan 0.000 0.285 159 S C -0.750 173.866 174.600 0.028 0.000 1.326 159 S CA 1.078 59.288 58.200 0.017 0.000 1.037 159 S CB 0.359 63.571 63.200 0.019 0.000 0.838 159 S HN -0.085 8.223 8.310 -0.003 0.000 0.519 160 D N 2.000 122.434 120.400 0.057 0.000 2.373 160 D HA 0.150 nan 4.640 nan 0.000 0.227 160 D C -0.701 175.699 176.300 0.167 0.000 1.091 160 D CA -0.338 53.725 54.000 0.104 0.000 0.840 160 D CB 0.774 41.628 40.800 0.090 0.000 1.060 160 D HN 0.096 8.497 8.370 0.051 0.000 0.502 161 H N 3.949 123.031 119.070 0.020 0.000 2.546 161 H HA 0.291 nan 4.556 nan 0.000 0.365 161 H C -1.341 173.999 175.328 0.020 0.000 1.220 161 H CA -0.898 55.161 56.048 0.018 0.000 1.386 161 H CB 1.319 31.090 29.762 0.016 0.000 1.510 161 H HN 0.328 8.799 8.280 0.319 0.000 0.591 162 D N 1.629 121.958 120.400 -0.119 0.000 3.650 162 D HA -0.057 nan 4.640 nan 0.000 0.341 162 D C 0.086 176.303 176.300 -0.138 0.000 1.479 162 D CA -0.352 53.531 54.000 -0.195 0.000 0.963 162 D CB 1.328 42.084 40.800 -0.072 0.000 1.449 162 D HN -0.097 8.268 8.370 -0.009 0.000 0.601 163 D N -1.813 118.533 120.400 -0.090 0.000 4.331 163 D HA -0.544 nan 4.640 nan 0.000 0.234 163 D C 0.839 177.105 176.300 -0.056 0.000 1.221 163 D CA 2.693 56.658 54.000 -0.058 0.000 2.279 163 D CB -0.647 40.134 40.800 -0.032 0.000 1.210 163 D HN 0.183 8.503 8.370 -0.084 0.000 0.417 164 E N 2.864 123.030 120.200 -0.056 0.000 2.478 164 E HA -0.053 nan 4.350 nan 0.000 0.262 164 E C -0.251 176.323 176.600 -0.044 0.000 1.243 164 E CA 0.926 57.303 56.400 -0.037 0.000 1.039 164 E CB 0.691 30.380 29.700 -0.018 0.000 0.983 164 E HN -0.527 7.738 8.360 -0.064 0.057 0.479 165 S N 0.053 115.738 115.700 -0.025 0.000 2.776 165 S HA 0.239 nan 4.470 nan 0.000 0.292 165 S C -1.996 172.598 174.600 -0.009 0.000 1.187 165 S CA -0.310 57.876 58.200 -0.022 0.000 0.834 165 S CB 1.622 64.810 63.200 -0.020 0.000 1.199 165 S HN 0.012 8.312 8.310 -0.016 0.000 0.514 166 Q N 0.055 119.851 119.800 -0.006 0.000 2.584 166 Q HA -0.212 nan 4.340 nan 0.000 0.235 166 Q C -1.880 174.124 176.000 0.006 0.000 1.360 166 Q CA 0.788 56.592 55.803 0.001 0.000 0.626 166 Q CB 0.124 28.864 28.738 0.003 0.000 0.753 166 Q HN 0.254 8.518 8.270 -0.009 0.000 0.316 167 L N 5.687 126.915 121.223 0.009 0.000 2.529 167 L HA 0.365 nan 4.340 nan 0.000 0.246 167 L C 0.585 177.467 176.870 0.019 0.000 1.394 167 L CA -0.507 54.343 54.840 0.017 0.000 0.906 167 L CB 0.329 42.399 42.059 0.019 0.000 1.170 167 L HN 0.240 8.474 8.230 0.007 0.000 0.501 168 S N 3.114 118.825 115.700 0.017 0.000 2.349 168 S HA -0.227 nan 4.470 nan 0.000 0.216 168 S C 0.806 175.417 174.600 0.019 0.000 1.033 168 S CA 2.154 60.364 58.200 0.016 0.000 1.021 168 S CB -0.007 63.202 63.200 0.014 0.000 0.968 168 S HN -0.732 7.674 8.310 0.016 -0.086 0.426 169 A N 1.126 123.959 122.820 0.021 0.000 3.037 169 A HA 0.075 nan 4.320 nan 0.000 0.272 169 A C -1.163 176.438 177.584 0.029 0.000 1.723 169 A CA -0.602 51.449 52.037 0.023 0.000 1.413 169 A CB -1.328 17.685 19.000 0.022 0.000 1.112 169 A HN -0.233 7.929 8.150 0.021 0.000 0.606 170 E N 0.288 120.505 120.200 0.029 0.000 8.917 170 E HA -0.494 nan 4.350 nan 0.000 0.466 170 E C -1.150 175.477 176.600 0.043 0.000 1.263 170 E CA 0.922 57.343 56.400 0.035 0.000 2.193 170 E CB -0.131 29.591 29.700 0.036 0.000 1.017 170 E HN -0.100 8.194 8.360 0.026 0.082 0.376 171 E N 2.182 122.411 120.200 0.048 0.000 2.104 171 E HA -0.058 nan 4.350 nan 0.000 0.278 171 E C -0.176 176.477 176.600 0.087 0.000 1.127 171 E CA 0.395 56.830 56.400 0.059 0.000 0.897 171 E CB 0.451 30.182 29.700 0.052 0.000 1.043 171 E HN 0.223 8.610 8.360 0.045 0.000 0.410 172 Q N 3.507 123.379 119.800 0.121 0.000 2.469 172 Q HA -0.104 nan 4.340 nan 0.000 0.279 172 Q C -0.671 175.441 176.000 0.188 0.000 1.097 172 Q CA 1.378 57.272 55.803 0.151 0.000 0.951 172 Q CB 0.670 29.532 28.738 0.207 0.000 1.297 172 Q HN 0.230 8.570 8.270 0.117 0.000 0.465 173 R N 0.857 121.424 120.500 0.111 0.000 2.716 173 R HA 0.173 nan 4.340 nan 0.000 0.271 173 R C -1.336 174.972 176.300 0.014 0.000 1.028 173 R CA -0.453 55.705 56.100 0.096 0.000 0.883 173 R CB 1.372 31.724 30.300 0.087 0.000 1.250 173 R HN 0.587 8.896 8.270 0.064 0.000 0.465 174 C N 1.081 120.381 119.300 -0.000 0.000 6.995 174 C HA 0.323 nan 4.460 nan 0.000 0.211 174 C C -0.289 174.698 174.990 -0.005 0.000 1.818 174 C CA -0.666 58.337 59.018 -0.026 0.000 1.720 174 C CB 0.051 27.769 27.740 -0.037 0.000 1.882 174 C HN 0.151 8.397 8.230 0.026 0.000 0.332 175 V N 1.064 120.979 119.914 0.003 0.000 2.973 175 V HA 0.154 nan 4.120 nan 0.000 0.314 175 V C -0.792 175.313 176.094 0.018 0.000 1.066 175 V CA -0.327 61.977 62.300 0.007 0.000 1.021 175 V CB 2.000 33.826 31.823 0.004 0.000 1.076 175 V HN -0.310 7.882 8.190 0.003 0.000 0.462 176 V N -0.510 119.414 119.914 0.018 0.000 2.259 176 V HA 0.250 nan 4.120 nan 0.000 0.267 176 V C -0.169 175.937 176.094 0.019 0.000 1.051 176 V CA -2.261 60.054 62.300 0.025 0.000 0.830 176 V CB -1.252 30.587 31.823 0.027 0.000 1.080 176 V HN 0.112 8.310 8.190 0.013 0.000 0.467 177 N N 4.066 122.779 118.700 0.022 0.000 2.142 177 N HA -0.311 nan 4.740 nan 0.000 0.235 177 N C 0.064 175.575 175.510 0.001 0.000 1.248 177 N CA 0.656 53.714 53.050 0.014 0.000 0.855 177 N CB 0.678 39.179 38.487 0.023 0.000 1.079 177 N HN 0.133 8.530 8.380 0.028 0.000 0.454 178 V N 2.192 122.100 119.914 -0.011 0.000 3.549 178 V HA -0.234 nan 4.120 nan 0.000 0.300 178 V C -0.157 175.899 176.094 -0.064 0.000 1.154 178 V CA 0.898 63.179 62.300 -0.032 0.000 1.268 178 V CB 1.148 32.950 31.823 -0.034 0.000 1.054 178 V HN 0.164 8.351 8.190 -0.006 0.000 0.501 179 C N 6.554 125.800 119.300 -0.090 0.000 2.184 179 C HA 0.250 nan 4.460 nan 0.000 0.328 179 C C -0.941 173.922 174.990 -0.211 0.000 1.081 179 C CA -1.423 57.501 59.018 -0.156 0.000 1.533 179 C CB -2.009 25.666 27.740 -0.107 0.000 1.905 179 C HN 0.318 8.506 8.230 -0.071 0.000 0.439 180 Q N 6.072 125.686 119.800 -0.309 0.000 2.428 180 Q HA -0.014 nan 4.340 nan 0.000 0.276 180 Q C -1.852 173.952 176.000 -0.327 0.000 1.059 180 Q CA 0.313 55.940 55.803 -0.293 0.000 0.923 180 Q CB 0.265 28.793 28.738 -0.351 0.000 1.283 180 Q HN 0.103 8.157 8.270 -0.359 0.000 0.447 181 P HA 0.292 nan 4.420 nan 0.000 0.200 181 P C -1.549 175.684 177.300 -0.111 0.000 1.072 181 P CA 0.093 63.113 63.100 -0.133 0.000 0.721 181 P CB 0.822 32.487 31.700 -0.058 0.000 0.730 182 G N -6.446 102.349 108.800 -0.008 0.000 4.163 182 G HA2 -0.046 nan 3.960 nan 0.000 0.210 182 G HA3 -0.046 nan 3.960 nan 0.000 0.210 182 G C -0.797 174.194 174.900 0.153 0.000 1.036 182 G CA 0.502 45.644 45.100 0.071 0.000 0.844 182 G HN 0.137 8.430 8.290 0.006 0.000 0.428 183 D N -0.233 120.236 120.400 0.114 0.000 2.388 183 D HA 0.035 nan 4.640 nan 0.000 0.208 183 D C 0.106 176.490 176.300 0.141 0.000 1.035 183 D CA 0.437 54.521 54.000 0.139 0.000 0.875 183 D CB 0.506 41.353 40.800 0.078 0.000 0.984 183 D HN 0.017 8.427 8.370 0.067 0.000 0.508 184 N N -0.707 118.054 118.700 0.102 0.000 2.380 184 N HA 0.102 nan 4.740 nan 0.000 0.255 184 N C -2.192 173.375 175.510 0.096 0.000 1.158 184 N CA -0.423 52.679 53.050 0.087 0.000 0.878 184 N CB -0.374 38.147 38.487 0.056 0.000 1.138 184 N HN -0.075 8.354 8.380 0.083 0.000 0.509 185 L N 0.453 121.728 121.223 0.088 0.000 2.260 185 L HA 0.320 nan 4.340 nan 0.000 0.289 185 L C -1.079 175.687 176.870 -0.172 0.000 1.057 185 L CA -0.607 54.206 54.840 -0.045 0.000 0.811 185 L CB 0.632 42.544 42.059 -0.245 0.000 1.184 185 L HN -0.587 7.624 8.230 0.144 0.105 0.429 186 L N 5.053 126.211 121.223 -0.109 0.000 2.416 186 L HA 0.279 nan 4.340 nan 0.000 0.262 186 L C -0.916 175.811 176.870 -0.238 0.000 1.093 186 L CA -0.867 53.932 54.840 -0.068 0.000 0.801 186 L CB 1.341 43.439 42.059 0.065 0.000 1.191 186 L HN 0.329 8.529 8.230 -0.049 0.000 0.459 187 A N -2.099 120.642 122.820 -0.131 0.000 2.244 187 A HA -0.343 nan 4.320 nan 0.000 0.324 187 A C -1.618 175.790 177.584 -0.293 0.000 1.780 187 A CA 1.311 53.284 52.037 -0.107 0.000 1.808 187 A CB -0.174 18.851 19.000 0.041 0.000 0.972 187 A HN 0.397 8.541 8.150 -0.010 0.000 0.394 188 A N 2.532 125.181 122.820 -0.286 0.000 2.594 188 A HA 1.052 nan 4.320 nan 0.000 0.295 188 A C -2.271 174.981 177.584 -0.553 0.000 1.071 188 A CA -1.083 50.662 52.037 -0.487 0.000 0.685 188 A CB 3.655 22.410 19.000 -0.408 0.000 1.285 188 A HN -0.272 7.811 8.150 -0.113 0.000 0.405 189 G N -1.929 106.257 108.800 -1.023 0.000 2.349 189 G HA2 0.656 nan 3.960 nan 0.000 0.294 189 G HA3 0.656 nan 3.960 nan 0.000 0.294 189 G C -3.400 171.028 174.900 -0.788 0.000 1.380 189 G CA 1.051 45.654 45.100 -0.828 0.000 0.811 189 G HN 0.030 7.616 8.290 -1.173 0.000 0.519 190 Y N -5.267 114.733 120.300 -0.499 0.000 2.705 190 Y HA 0.987 nan 4.550 nan 0.000 0.332 190 Y C -2.809 172.979 175.900 -0.188 0.000 1.221 190 Y CA -3.354 54.591 58.100 -0.257 0.000 1.059 190 Y CB 2.649 40.960 38.460 -0.248 0.000 1.298 190 Y HN 0.561 8.449 8.280 -0.654 0.000 0.459 191 C N 1.917 121.136 119.300 -0.135 0.000 2.789 191 C HA 0.493 nan 4.460 nan 0.000 0.324 191 C C -1.652 173.158 174.990 -0.300 0.000 1.042 191 C CA -1.435 57.499 59.018 -0.140 0.000 1.396 191 C CB 0.878 28.813 27.740 0.325 0.000 1.870 191 C HN 0.171 8.397 8.230 -0.006 0.000 0.470 192 M N 8.647 128.124 119.600 -0.204 0.000 2.760 192 M HA -0.055 nan 4.480 nan 0.000 0.314 192 M C -1.330 174.950 176.300 -0.033 0.000 1.582 192 M CA -0.187 55.022 55.300 -0.151 0.000 1.484 192 M CB -0.012 32.553 32.600 -0.058 0.000 1.621 192 M HN -0.000 8.125 8.290 -0.275 0.000 0.470 193 Y N 5.359 125.721 120.300 0.103 0.000 2.601 193 Y HA -0.010 nan 4.550 nan 0.000 0.350 193 Y C -0.845 175.102 175.900 0.078 0.000 1.230 193 Y CA -1.915 56.245 58.100 0.100 0.000 1.733 193 Y CB -2.736 35.784 38.460 0.100 0.000 1.497 193 Y HN 0.525 8.297 8.280 -0.690 0.093 0.472 194 S N 3.536 119.358 115.700 0.204 0.000 2.584 194 S HA -0.028 nan 4.470 nan 0.000 0.282 194 S C 0.255 174.933 174.600 0.130 0.000 1.138 194 S CA 0.246 58.531 58.200 0.140 0.000 0.987 194 S CB 1.078 64.342 63.200 0.106 0.000 1.137 194 S HN 0.301 8.735 8.310 0.220 0.009 0.457 195 S N 5.425 121.191 115.700 0.110 0.000 1.891 195 S HA -0.268 nan 4.470 nan 0.000 0.224 195 S C -1.062 173.601 174.600 0.105 0.000 0.993 195 S CA 2.147 60.406 58.200 0.097 0.000 1.595 195 S CB -0.160 63.100 63.200 0.099 0.000 2.103 195 S HN 0.534 8.905 8.310 0.102 0.000 0.555 196 S N -1.011 114.767 115.700 0.130 0.000 2.794 196 S HA 0.239 nan 4.470 nan 0.000 0.299 196 S C -2.179 172.533 174.600 0.186 0.000 1.179 196 S CA -0.345 57.940 58.200 0.142 0.000 0.838 196 S CB 3.505 66.790 63.200 0.142 0.000 1.206 196 S HN -0.280 8.008 8.310 0.140 0.106 0.523 197 V N 1.110 121.166 119.914 0.237 0.000 2.467 197 V HA 0.234 nan 4.120 nan 0.000 0.260 197 V C -1.336 174.983 176.094 0.375 0.000 0.963 197 V CA -0.841 61.670 62.300 0.352 0.000 0.856 197 V CB 0.424 32.498 31.823 0.417 0.000 1.087 197 V HN 0.356 8.684 8.190 0.230 0.000 0.467 198 I N 5.120 125.793 120.570 0.172 0.000 2.436 198 I HA 0.028 nan 4.170 nan 0.000 0.289 198 I C -1.647 174.449 176.117 -0.034 0.000 1.083 198 I CA -0.009 61.331 61.300 0.067 0.000 1.372 198 I CB 0.854 38.793 38.000 -0.101 0.000 1.408 198 I HN -0.047 8.224 8.210 0.101 0.000 0.516 199 F N 9.880 129.690 119.950 -0.234 0.000 2.438 199 F HA 0.300 nan 4.527 nan 0.000 0.356 199 F C -2.018 173.665 175.800 -0.196 0.000 1.099 199 F CA -0.539 57.256 58.000 -0.341 0.000 1.185 199 F CB 0.872 39.451 39.000 -0.702 0.000 1.115 199 F HN 0.440 8.694 8.300 0.059 0.081 0.526 200 V N 8.098 127.621 119.914 -0.651 0.000 2.531 200 V HA 0.780 nan 4.120 nan 0.000 0.301 200 V C -2.061 173.725 176.094 -0.513 0.000 1.034 200 V CA -1.351 60.605 62.300 -0.574 0.000 0.865 200 V CB 1.728 33.037 31.823 -0.856 0.000 0.995 200 V HN 0.854 8.512 8.190 -0.886 0.000 0.424 201 L N 5.288 126.384 121.223 -0.211 0.000 2.491 201 L HA 0.998 nan 4.340 nan 0.000 0.254 201 L C -2.586 174.309 176.870 0.042 0.000 1.048 201 L CA -0.982 53.812 54.840 -0.076 0.000 0.855 201 L CB 4.002 46.135 42.059 0.124 0.000 1.466 201 L HN 0.726 8.872 8.230 -0.140 0.000 0.409 202 T N -1.188 113.417 114.554 0.084 0.000 2.731 202 T HA 0.863 nan 4.350 nan 0.000 0.300 202 T C -1.900 172.913 174.700 0.189 0.000 1.283 202 T CA -1.053 61.125 62.100 0.130 0.000 1.005 202 T CB 2.692 71.648 68.868 0.146 0.000 1.420 202 T HN 0.217 8.489 8.240 0.054 0.000 0.503 203 I N -4.087 116.606 120.570 0.205 0.000 3.244 203 I HA 0.496 nan 4.170 nan 0.000 0.314 203 I C -0.302 175.930 176.117 0.192 0.000 1.342 203 I CA -1.615 59.816 61.300 0.217 0.000 0.925 203 I CB 1.748 39.837 38.000 0.148 0.000 1.321 203 I HN 0.041 8.339 8.210 0.147 0.000 0.500 204 G N -0.624 108.286 108.800 0.183 0.000 3.286 204 G HA2 -0.140 nan 3.960 nan 0.000 0.213 204 G HA3 -0.140 nan 3.960 nan 0.000 0.213 204 G C -0.539 174.385 174.900 0.039 0.000 1.274 204 G CA 0.849 46.014 45.100 0.109 0.000 1.218 204 G HN 0.471 8.868 8.290 0.178 0.000 0.504 205 K N -1.817 118.596 120.400 0.021 0.000 2.614 205 K HA 0.143 nan 4.320 nan 0.000 0.198 205 K C -1.716 174.850 176.600 -0.056 0.000 1.338 205 K CA -0.651 55.630 56.287 -0.010 0.000 1.066 205 K CB 1.729 34.236 32.500 0.012 0.000 1.119 205 K HN 0.052 8.221 8.250 0.038 0.104 0.609 206 G N -2.433 106.312 108.800 -0.092 0.000 2.328 206 G HA2 -0.067 nan 3.960 nan 0.000 0.299 206 G HA3 -0.067 nan 3.960 nan 0.000 0.299 206 G C -3.810 170.922 174.900 -0.281 0.000 1.435 206 G CA 0.443 45.398 45.100 -0.242 0.000 0.865 206 G HN -0.859 7.400 8.290 -0.051 0.000 0.601 207 V N -2.094 117.549 119.914 -0.450 0.000 2.459 207 V HA 0.845 nan 4.120 nan 0.000 0.295 207 V C -1.650 174.131 176.094 -0.523 0.000 1.029 207 V CA -1.962 60.141 62.300 -0.328 0.000 0.874 207 V CB 0.790 32.480 31.823 -0.222 0.000 0.985 207 V HN 0.025 7.891 8.190 -0.540 0.000 0.438 208 Y N 3.643 123.829 120.300 -0.190 0.000 2.524 208 Y HA 0.558 nan 4.550 nan 0.000 0.347 208 Y C -2.233 173.326 175.900 -0.569 0.000 1.005 208 Y CA -1.766 56.117 58.100 -0.363 0.000 1.025 208 Y CB 4.980 43.227 38.460 -0.356 0.000 1.275 208 Y HN 1.051 9.303 8.280 -0.047 0.000 0.460 209 A N -0.114 122.392 122.820 -0.523 0.000 2.386 209 A HA 0.932 nan 4.320 nan 0.000 0.311 209 A C -2.505 174.681 177.584 -0.664 0.000 1.068 209 A CA -1.655 50.061 52.037 -0.534 0.000 0.743 209 A CB 3.044 21.911 19.000 -0.220 0.000 1.258 209 A HN 0.786 8.713 8.150 -0.372 0.000 0.429 210 F N 0.291 120.274 119.950 0.055 0.000 2.556 210 F HA 0.680 nan 4.527 nan 0.000 0.314 210 F C -0.867 175.009 175.800 0.127 0.000 1.106 210 F CA -1.664 56.393 58.000 0.095 0.000 0.911 210 F CB 3.963 43.011 39.000 0.080 0.000 1.190 210 F HN 0.857 9.025 8.300 -0.043 0.107 0.448 211 T N 3.572 118.337 114.554 0.351 0.000 2.907 211 T HA 0.341 nan 4.350 nan 0.000 0.284 211 T C -1.608 173.340 174.700 0.413 0.000 1.004 211 T CA -0.615 61.671 62.100 0.309 0.000 1.063 211 T CB 1.833 70.824 68.868 0.204 0.000 0.992 211 T HN 0.439 8.890 8.240 0.352 0.000 0.483 212 L N 2.234 123.683 121.223 0.377 0.000 2.358 212 L HA 0.187 nan 4.340 nan 0.000 0.274 212 L C -0.456 176.446 176.870 0.054 0.000 1.136 212 L CA -0.670 54.285 54.840 0.192 0.000 0.970 212 L CB 0.261 42.347 42.059 0.045 0.000 1.314 212 L HN 0.281 8.712 8.230 0.335 0.000 0.427 213 D N 7.700 128.130 120.400 0.049 0.000 2.518 213 D HA 0.010 nan 4.640 nan 0.000 0.270 213 D C -0.201 176.062 176.300 -0.062 0.000 1.338 213 D CA -0.770 53.228 54.000 -0.003 0.000 0.983 213 D CB 1.248 42.050 40.800 0.002 0.000 1.126 213 D HN -0.291 8.135 8.370 0.094 0.000 0.543 214 P HA -0.292 nan 4.420 nan 0.000 0.215 214 P C 1.924 179.161 177.300 -0.105 0.000 1.163 214 P CA 2.068 65.122 63.100 -0.077 0.000 0.894 214 P CB 0.397 32.066 31.700 -0.053 0.000 0.791 215 M N -0.261 119.241 119.600 -0.164 0.000 2.661 215 M HA -0.312 nan 4.480 nan 0.000 0.273 215 M C 2.705 178.927 176.300 -0.130 0.000 1.068 215 M CA 3.291 58.460 55.300 -0.217 0.000 1.079 215 M CB -0.133 32.201 32.600 -0.443 0.000 1.223 215 M HN -0.382 7.800 8.290 -0.180 0.000 0.495 216 Y N -4.323 115.949 120.300 -0.047 0.000 2.572 216 Y HA -0.121 nan 4.550 nan 0.000 0.340 216 Y C 0.347 176.191 175.900 -0.092 0.000 1.224 216 Y CA -1.727 56.336 58.100 -0.061 0.000 1.260 216 Y CB -2.579 35.850 38.460 -0.053 0.000 1.078 216 Y HN -0.544 7.579 8.280 -0.523 -0.158 0.491 217 G N -0.022 108.772 108.800 -0.011 0.000 2.467 217 G HA2 -0.455 nan 3.960 nan 0.000 0.302 217 G HA3 -0.455 nan 3.960 nan 0.000 0.302 217 G C -1.425 173.375 174.900 -0.167 0.000 0.930 217 G CA 0.868 45.903 45.100 -0.109 0.000 1.008 217 G HN -0.116 8.028 8.290 -0.036 0.124 0.512 218 E N -2.066 118.061 120.200 -0.122 0.000 2.266 218 E HA 0.316 nan 4.350 nan 0.000 0.268 218 E C -1.725 174.820 176.600 -0.092 0.000 0.879 218 E CA -2.948 53.374 56.400 -0.130 0.000 0.762 218 E CB 3.880 33.565 29.700 -0.025 0.000 1.199 218 E HN -0.833 7.481 8.360 -0.066 0.007 0.422 219 F N 2.797 122.706 119.950 -0.068 0.000 2.509 219 F HA 0.090 nan 4.527 nan 0.000 0.350 219 F C -0.365 175.436 175.800 0.002 0.000 1.220 219 F CA -0.661 57.319 58.000 -0.033 0.000 1.151 219 F CB -0.384 38.527 39.000 -0.148 0.000 1.379 219 F HN 0.208 8.473 8.300 -0.059 0.000 0.610 220 V N 4.113 124.180 119.914 0.256 0.000 2.881 220 V HA 0.066 nan 4.120 nan 0.000 0.303 220 V C -0.577 175.744 176.094 0.379 0.000 1.070 220 V CA -0.496 61.933 62.300 0.216 0.000 1.074 220 V CB 0.509 32.422 31.823 0.150 0.000 1.012 220 V HN 0.294 8.635 8.190 0.251 0.000 0.482 221 L N 5.810 127.280 121.223 0.411 0.000 2.530 221 L HA -0.115 nan 4.340 nan 0.000 0.273 221 L C -0.314 176.731 176.870 0.291 0.000 1.141 221 L CA 1.312 56.504 54.840 0.587 0.000 0.905 221 L CB 0.208 42.557 42.059 0.485 0.000 1.202 221 L HN 0.298 8.585 8.230 0.272 0.106 0.473 222 T N 6.959 121.630 114.554 0.196 0.000 3.039 222 T HA 0.168 nan 4.350 nan 0.000 0.250 222 T C 0.220 174.962 174.700 0.069 0.000 1.052 222 T CA 0.730 62.902 62.100 0.121 0.000 1.125 222 T CB 0.511 69.446 68.868 0.112 0.000 0.908 222 T HN 0.493 8.724 8.240 0.158 0.104 0.473 223 S N 2.086 117.792 115.700 0.011 0.000 2.614 223 S HA 0.224 nan 4.470 nan 0.000 0.275 223 S C -2.162 172.489 174.600 0.086 0.000 1.161 223 S CA -0.129 58.085 58.200 0.024 0.000 0.969 223 S CB 3.191 66.376 63.200 -0.025 0.000 1.059 223 S HN 0.159 8.335 8.310 -0.072 0.091 0.482 224 E N 6.008 126.300 120.200 0.153 0.000 2.089 224 E HA 0.280 nan 4.350 nan 0.000 0.284 224 E C -0.610 175.931 176.600 -0.099 0.000 1.023 224 E CA -0.285 56.273 56.400 0.263 0.000 0.819 224 E CB 0.023 29.931 29.700 0.346 0.000 1.076 224 E HN 0.504 8.935 8.360 0.118 0.000 0.396 225 K N 0.573 120.660 120.400 -0.521 0.000 3.451 225 K HA -0.397 nan 4.320 nan 0.000 0.273 225 K C -0.267 176.184 176.600 -0.247 0.000 0.944 225 K CA 0.838 56.828 56.287 -0.496 0.000 0.734 225 K CB -2.355 29.860 32.500 -0.475 0.000 1.437 225 K HN 0.258 7.939 8.250 -0.948 0.000 0.454 226 I N -4.662 115.789 120.570 -0.199 0.000 2.705 226 I HA -0.208 nan 4.170 nan 0.000 0.291 226 I C -0.470 175.562 176.117 -0.141 0.000 1.146 226 I CA 0.087 61.302 61.300 -0.142 0.000 1.383 226 I CB -1.393 36.533 38.000 -0.124 0.000 1.454 226 I HN -0.218 7.855 8.210 -0.229 0.000 0.581 227 Q N 6.739 126.464 119.800 -0.125 0.000 2.267 227 Q HA 0.030 nan 4.340 nan 0.000 0.255 227 Q C -0.441 175.496 176.000 -0.104 0.000 0.923 227 Q CA -1.030 54.706 55.803 -0.111 0.000 0.925 227 Q CB 1.277 29.958 28.738 -0.094 0.000 1.195 227 Q HN -0.165 8.035 8.270 -0.116 0.000 0.417 228 I N 8.479 128.988 120.570 -0.103 0.000 2.813 228 I HA 0.016 nan 4.170 nan 0.000 0.287 228 I C -1.598 174.474 176.117 -0.074 0.000 1.196 228 I CA -1.632 59.607 61.300 -0.102 0.000 1.421 228 I CB 0.758 38.697 38.000 -0.100 0.000 1.365 228 I HN -0.144 8.007 8.210 -0.098 0.000 0.591 229 P HA 0.220 nan 4.420 nan 0.000 0.277 229 P C -1.536 175.747 177.300 -0.028 0.000 1.271 229 P CA -0.558 62.519 63.100 -0.040 0.000 0.795 229 P CB 1.035 32.717 31.700 -0.029 0.000 1.101 230 K N -3.078 117.314 120.400 -0.014 0.000 2.098 230 K HA -0.064 nan 4.320 nan 0.000 0.203 230 K C 0.969 177.572 176.600 0.005 0.000 1.051 230 K CA 0.815 57.100 56.287 -0.004 0.000 0.957 230 K CB -0.092 32.409 32.500 0.002 0.000 0.738 230 K HN 0.232 8.475 8.250 -0.012 0.000 0.447 231 A N -0.590 122.235 122.820 0.008 0.000 2.252 231 A HA 0.323 nan 4.320 nan 0.000 0.309 231 A C -0.714 176.867 177.584 -0.005 0.000 1.285 231 A CA -0.674 51.372 52.037 0.014 0.000 0.900 231 A CB 0.108 19.126 19.000 0.031 0.000 1.157 231 A HN -0.292 7.862 8.150 0.007 0.000 0.536 232 G N 2.862 111.640 108.800 -0.036 0.000 3.114 232 G HA2 0.129 nan 3.960 nan 0.000 0.320 232 G HA3 0.129 nan 3.960 nan 0.000 0.320 232 G C -0.765 174.033 174.900 -0.170 0.000 1.453 232 G CA -0.424 44.639 45.100 -0.062 0.000 1.084 232 G HN 0.130 8.398 8.290 -0.038 0.000 0.516 233 K N 5.515 125.823 120.400 -0.153 0.000 3.006 233 K HA 0.063 nan 4.320 nan 0.000 0.262 233 K C -1.685 174.790 176.600 -0.208 0.000 1.289 233 K CA -1.162 54.946 56.287 -0.300 0.000 1.245 233 K CB -2.217 30.288 32.500 0.009 0.000 1.614 233 K HN 0.322 8.535 8.250 -0.063 0.000 0.322 234 I N -0.286 120.164 120.570 -0.200 0.000 2.769 234 I HA 0.550 nan 4.170 nan 0.000 0.298 234 I C -2.479 173.719 176.117 0.135 0.000 1.128 234 I CA -1.177 60.119 61.300 -0.008 0.000 1.031 234 I CB 4.530 42.516 38.000 -0.023 0.000 1.235 234 I HN -0.513 7.480 8.210 -0.245 0.070 0.423 235 Y N 3.320 123.714 120.300 0.158 0.000 2.386 235 Y HA 0.544 nan 4.550 nan 0.000 0.334 235 Y C -2.084 174.011 175.900 0.326 0.000 1.002 235 Y CA -2.366 55.932 58.100 0.331 0.000 1.068 235 Y CB 2.418 41.221 38.460 0.572 0.000 1.203 235 Y HN 0.474 8.808 8.280 0.090 0.000 0.443 236 S N 5.885 121.728 115.700 0.239 0.000 2.601 236 S HA 0.345 nan 4.470 nan 0.000 0.312 236 S C -1.973 172.596 174.600 -0.051 0.000 1.107 236 S CA -0.563 57.744 58.200 0.179 0.000 1.129 236 S CB 0.350 63.726 63.200 0.293 0.000 0.982 236 S HN 0.735 9.113 8.310 0.114 0.000 0.469 237 F N 1.182 121.300 119.950 0.280 0.000 2.608 237 F HA 0.073 nan 4.527 nan 0.000 0.309 237 F C -0.950 174.788 175.800 -0.103 0.000 1.103 237 F CA -0.340 57.786 58.000 0.210 0.000 0.954 237 F CB 4.280 43.624 39.000 0.574 0.000 1.267 237 F HN -0.205 8.341 8.300 0.409 0.000 0.444 238 N N 3.657 122.245 118.700 -0.187 0.000 2.971 238 N HA -0.052 nan 4.740 nan 0.000 0.294 238 N C 0.947 176.596 175.510 0.231 0.000 1.210 238 N CA -1.474 51.324 53.050 -0.421 0.000 1.157 238 N CB -1.071 37.117 38.487 -0.497 0.000 1.450 238 N HN 0.669 8.992 8.380 -0.095 0.000 0.527 239 E N 3.279 123.596 120.200 0.195 0.000 2.233 239 E HA -0.477 nan 4.350 nan 0.000 0.199 239 E C 1.828 178.498 176.600 0.117 0.000 1.004 239 E CA 2.677 59.138 56.400 0.101 0.000 0.819 239 E CB -0.477 29.225 29.700 0.003 0.000 0.738 239 E HN -0.130 8.252 8.360 0.105 0.040 0.478 240 G N -2.333 106.528 108.800 0.103 0.000 2.550 240 G HA2 -0.303 nan 3.960 nan 0.000 0.222 240 G HA3 -0.303 nan 3.960 nan 0.000 0.222 240 G C 0.250 175.236 174.900 0.144 0.000 1.113 240 G CA 1.900 47.058 45.100 0.095 0.000 0.748 240 G HN -0.067 8.231 8.290 0.067 0.032 0.585 241 N N -1.330 117.525 118.700 0.258 0.000 2.546 241 N HA 0.014 nan 4.740 nan 0.000 0.286 241 N C -0.364 175.449 175.510 0.506 0.000 1.259 241 N CA -1.116 52.113 53.050 0.299 0.000 0.939 241 N CB -0.162 38.449 38.487 0.207 0.000 1.243 241 N HN -0.643 7.904 8.380 0.323 0.027 0.511 242 Y N 2.182 122.503 120.300 0.036 0.000 2.128 242 Y HA -0.412 nan 4.550 nan 0.000 0.284 242 Y C 1.122 176.931 175.900 -0.151 0.000 1.154 242 Y CA 3.896 61.712 58.100 -0.474 0.000 1.149 242 Y CB 0.376 38.559 38.460 -0.462 0.000 0.976 242 Y HN 0.153 8.423 8.280 0.234 0.151 0.505 243 K N 0.228 120.740 120.400 0.187 0.000 3.319 243 K HA -0.199 nan 4.320 nan 0.000 0.296 243 K C -0.645 176.027 176.600 0.121 0.000 0.916 243 K CA 1.158 57.522 56.287 0.128 0.000 1.103 243 K CB -2.006 30.561 32.500 0.112 0.000 1.142 243 K HN 0.039 8.415 8.250 0.209 0.000 0.416 244 M N -3.625 116.090 119.600 0.190 0.000 1.968 244 M HA 0.015 nan 4.480 nan 0.000 0.349 244 M C -0.751 175.683 176.300 0.224 0.000 0.870 244 M CA 0.588 55.998 55.300 0.185 0.000 1.157 244 M CB 3.285 35.987 32.600 0.170 0.000 2.210 244 M HN 0.233 8.557 8.290 0.225 0.101 0.760 245 W N 1.297 122.498 121.300 -0.164 0.000 2.190 245 W HA 0.191 nan 4.660 nan 0.000 0.330 245 W C -1.854 174.570 176.519 -0.159 0.000 1.299 245 W CA -1.802 55.435 57.345 -0.181 0.000 1.215 245 W CB -1.954 27.336 29.460 -0.284 0.000 1.147 245 W HN -0.399 7.985 8.180 0.538 0.118 0.563 246 P HA -0.067 nan 4.420 nan 0.000 0.270 246 P C -0.215 177.098 177.300 0.022 0.000 1.223 246 P CA -0.304 62.829 63.100 0.054 0.000 0.785 246 P CB 0.780 32.515 31.700 0.058 0.000 0.923 247 D N 2.558 122.959 120.400 0.003 0.000 2.106 247 D HA -0.348 nan 4.640 nan 0.000 0.191 247 D C 1.870 178.176 176.300 0.011 0.000 0.997 247 D CA 4.549 58.541 54.000 -0.013 0.000 0.834 247 D CB -0.163 40.634 40.800 -0.006 0.000 0.956 247 D HN 0.225 8.600 8.370 0.009 0.000 0.448 248 K N -2.214 118.205 120.400 0.031 0.000 2.034 248 K HA -0.307 nan 4.320 nan 0.000 0.214 248 K C 2.407 179.087 176.600 0.134 0.000 1.051 248 K CA 2.703 59.025 56.287 0.059 0.000 0.931 248 K CB -0.785 31.745 32.500 0.050 0.000 0.715 248 K HN 0.194 8.459 8.250 0.025 0.000 0.446 249 L N -0.390 120.909 121.223 0.128 0.000 2.093 249 L HA -0.235 nan 4.340 nan 0.000 0.208 249 L C 2.309 179.251 176.870 0.119 0.000 1.085 249 L CA 2.861 57.810 54.840 0.182 0.000 0.755 249 L CB -0.476 41.721 42.059 0.230 0.000 0.904 249 L HN -0.746 7.444 8.230 0.095 0.097 0.435 250 K N 0.260 120.642 120.400 -0.030 0.000 2.211 250 K HA -0.423 nan 4.320 nan 0.000 0.204 250 K C 1.760 178.344 176.600 -0.027 0.000 1.047 250 K CA 3.264 59.412 56.287 -0.231 0.000 0.935 250 K CB -0.496 31.840 32.500 -0.274 0.000 0.728 250 K HN 0.283 8.283 8.250 -0.008 0.245 0.452 251 K N -2.028 118.426 120.400 0.089 0.000 2.442 251 K HA -0.236 nan 4.320 nan 0.000 0.198 251 K C 1.091 177.889 176.600 0.330 0.000 1.042 251 K CA 2.342 58.730 56.287 0.169 0.000 0.958 251 K CB 0.102 32.685 32.500 0.139 0.000 0.766 251 K HN -0.404 7.758 8.250 0.093 0.143 0.474 252 Y N -0.309 120.054 120.300 0.105 0.000 2.205 252 Y HA -0.207 nan 4.550 nan 0.000 0.292 252 Y C 0.983 176.718 175.900 -0.274 0.000 1.119 252 Y CA 3.097 61.048 58.100 -0.249 0.000 1.117 252 Y CB 1.298 39.512 38.460 -0.410 0.000 1.037 252 Y HN -0.057 8.175 8.280 0.244 0.194 0.510 253 M N -1.816 117.689 119.600 -0.157 0.000 2.479 253 M HA -0.516 nan 4.480 nan 0.000 0.269 253 M C 2.341 178.497 176.300 -0.241 0.000 1.076 253 M CA 2.797 57.937 55.300 -0.267 0.000 1.086 253 M CB -1.382 31.104 32.600 -0.190 0.000 1.230 253 M HN -0.671 7.601 8.290 -0.029 0.000 0.474 254 D N -2.971 117.397 120.400 -0.053 0.000 2.280 254 D HA -0.349 nan 4.640 nan 0.000 0.206 254 D C 1.196 177.410 176.300 -0.143 0.000 0.988 254 D CA 2.713 56.662 54.000 -0.085 0.000 0.886 254 D CB -0.694 40.108 40.800 0.002 0.000 0.914 254 D HN -0.299 8.113 8.370 0.071 0.000 0.473 255 D N -0.894 119.403 120.400 -0.172 0.000 2.216 255 D HA -0.070 nan 4.640 nan 0.000 0.208 255 D C 2.074 178.191 176.300 -0.306 0.000 0.960 255 D CA 1.673 55.562 54.000 -0.185 0.000 0.861 255 D CB 0.601 41.346 40.800 -0.092 0.000 0.985 255 D HN -0.586 7.629 8.370 -0.171 0.052 0.493 256 L N -2.627 118.305 121.223 -0.485 0.000 2.362 256 L HA -0.055 nan 4.340 nan 0.000 0.219 256 L C 0.710 177.289 176.870 -0.486 0.000 1.134 256 L CA 2.698 57.174 54.840 -0.607 0.000 0.807 256 L CB -0.377 41.253 42.059 -0.714 0.000 0.927 256 L HN -0.411 7.486 8.230 -0.555 0.000 0.447 257 K N -3.799 116.415 120.400 -0.310 0.000 2.417 257 K HA 0.027 nan 4.320 nan 0.000 0.196 257 K C -0.102 176.422 176.600 -0.127 0.000 1.023 257 K CA 0.042 56.248 56.287 -0.134 0.000 1.122 257 K CB -0.213 32.265 32.500 -0.038 0.000 0.850 257 K HN -0.549 7.464 8.250 -0.317 0.046 0.521 258 E N 1.022 121.118 120.200 -0.173 0.000 2.751 258 E HA 0.250 nan 4.350 nan 0.000 0.219 258 E C -1.929 174.579 176.600 -0.152 0.000 1.060 258 E CA -2.381 53.941 56.400 -0.130 0.000 0.893 258 E CB -0.250 29.380 29.700 -0.116 0.000 1.300 258 E HN -0.460 7.582 8.360 -0.232 0.179 0.433 259 P HA -0.225 nan 4.420 nan 0.000 0.212 259 P C -0.144 177.086 177.300 -0.117 0.000 1.128 259 P CA 1.486 64.497 63.100 -0.148 0.000 0.961 259 P CB 0.337 31.983 31.700 -0.090 0.000 0.782 260 G N -5.577 103.175 108.800 -0.080 0.000 2.184 260 G HA2 -0.253 nan 3.960 nan 0.000 0.206 260 G HA3 -0.253 nan 3.960 nan 0.000 0.206 260 G C -1.099 173.774 174.900 -0.045 0.000 0.995 260 G CA -0.485 44.577 45.100 -0.064 0.000 0.651 260 G HN 0.147 8.395 8.290 -0.070 0.000 0.511 261 E N -1.414 118.762 120.200 -0.039 0.000 2.396 261 E HA 0.129 nan 4.350 nan 0.000 0.280 261 E C -1.615 174.974 176.600 -0.019 0.000 1.065 261 E CA -0.896 55.490 56.400 -0.024 0.000 0.831 261 E CB 2.047 31.737 29.700 -0.018 0.000 1.272 261 E HN -0.292 7.999 8.360 -0.045 0.041 0.443 262 S N 2.753 118.447 115.700 -0.011 0.000 2.670 262 S HA -0.078 nan 4.470 nan 0.000 0.328 262 S C -0.658 173.943 174.600 0.002 0.000 1.179 262 S CA 1.245 59.442 58.200 -0.005 0.000 1.194 262 S CB -0.516 62.683 63.200 -0.002 0.000 1.359 262 S HN 0.104 8.409 8.310 -0.009 0.000 0.555 263 Q N 4.621 124.423 119.800 0.003 0.000 2.814 263 Q HA 0.268 nan 4.340 nan 0.000 0.322 263 Q C -1.762 174.253 176.000 0.024 0.000 0.861 263 Q CA -1.338 54.476 55.803 0.017 0.000 0.773 263 Q CB 1.096 29.847 28.738 0.022 0.000 1.423 263 Q HN -0.354 7.914 8.270 -0.004 0.000 0.495 264 K N 0.478 120.907 120.400 0.049 0.000 2.202 264 K HA 0.339 nan 4.320 nan 0.000 0.264 264 K C -1.435 175.215 176.600 0.084 0.000 1.010 264 K CA -1.589 54.739 56.287 0.067 0.000 0.940 264 K CB 0.348 32.900 32.500 0.088 0.000 0.983 264 K HN 0.309 8.592 8.250 0.056 0.000 0.475 265 P HA 0.319 nan 4.420 nan 0.000 0.285 265 P C -1.704 175.763 177.300 0.277 0.000 1.285 265 P CA -0.881 62.269 63.100 0.084 0.000 0.854 265 P CB 1.415 33.151 31.700 0.061 0.000 1.180 266 Y N -0.845 119.534 120.300 0.131 0.000 2.531 266 Y HA -0.113 nan 4.550 nan 0.000 0.347 266 Y C 0.068 176.126 175.900 0.263 0.000 1.024 266 Y CA -1.301 56.935 58.100 0.228 0.000 1.306 266 Y CB -1.176 37.486 38.460 0.337 0.000 1.149 266 Y HN -0.214 8.146 8.280 0.133 0.000 0.527 267 S N 3.731 119.586 115.700 0.259 0.000 2.549 267 S HA 0.015 nan 4.470 nan 0.000 0.279 267 S C -0.625 173.949 174.600 -0.042 0.000 1.321 267 S CA 0.111 58.368 58.200 0.095 0.000 1.054 267 S CB 0.845 64.064 63.200 0.031 0.000 0.899 267 S HN 0.010 8.454 8.310 0.223 0.000 0.497 268 S N 4.418 119.982 115.700 -0.227 0.000 2.525 268 S HA 0.519 nan 4.470 nan 0.000 0.290 268 S C -0.563 173.924 174.600 -0.188 0.000 1.152 268 S CA -0.514 57.384 58.200 -0.503 0.000 1.072 268 S CB 1.297 63.997 63.200 -0.833 0.000 1.027 268 S HN 0.070 8.299 8.310 -0.136 0.000 0.500 269 R N 3.674 124.115 120.500 -0.098 0.000 2.538 269 R HA 0.342 nan 4.340 nan 0.000 0.292 269 R C -2.342 174.045 176.300 0.146 0.000 1.008 269 R CA -1.155 54.949 56.100 0.008 0.000 0.896 269 R CB 3.104 33.390 30.300 -0.022 0.000 1.187 269 R HN 0.046 8.247 8.270 -0.116 0.000 0.440 270 Y N 4.889 125.204 120.300 0.026 0.000 2.344 270 Y HA 0.201 nan 4.550 nan 0.000 0.328 270 Y C -1.403 174.543 175.900 0.076 0.000 1.067 270 Y CA -0.543 57.613 58.100 0.094 0.000 1.247 270 Y CB 0.908 39.443 38.460 0.124 0.000 1.113 270 Y HN 0.166 8.542 8.280 0.160 0.000 0.465 271 I N 6.452 126.900 120.570 -0.202 0.000 2.585 271 I HA -0.042 nan 4.170 nan 0.000 0.254 271 I C 0.550 176.519 176.117 -0.247 0.000 1.129 271 I CA 1.142 62.350 61.300 -0.152 0.000 1.455 271 I CB 0.841 38.776 38.000 -0.108 0.000 1.111 271 I HN 0.295 8.802 8.210 -0.203 -0.418 0.433 272 G N -2.798 105.697 108.800 -0.508 0.000 2.475 272 G HA2 -0.183 nan 3.960 nan 0.000 0.198 272 G HA3 -0.183 nan 3.960 nan 0.000 0.198 272 G C -1.772 172.955 174.900 -0.289 0.000 2.226 272 G CA -0.295 44.541 45.100 -0.440 0.000 1.626 272 G HN -0.436 7.724 8.290 -0.628 -0.246 0.534 273 S N 2.431 118.022 115.700 -0.182 0.000 2.593 273 S HA -0.174 nan 4.470 nan 0.000 0.300 273 S C 1.080 175.545 174.600 -0.225 0.000 1.267 273 S CA 0.368 58.474 58.200 -0.158 0.000 1.065 273 S CB 0.605 63.741 63.200 -0.107 0.000 0.807 273 S HN -0.338 7.882 8.310 -0.150 0.000 0.499 274 L N 5.757 126.836 121.223 -0.239 0.000 2.083 274 L HA -0.224 nan 4.340 nan 0.000 0.209 274 L C 1.108 177.759 176.870 -0.365 0.000 1.083 274 L CA 2.883 57.513 54.840 -0.350 0.000 0.752 274 L CB -0.053 41.835 42.059 -0.285 0.000 0.899 274 L HN 0.691 8.860 8.230 -0.192 -0.055 0.433 275 V N -1.176 118.585 119.914 -0.254 0.000 2.379 275 V HA -0.249 nan 4.120 nan 0.000 0.243 275 V C 1.983 178.029 176.094 -0.080 0.000 1.035 275 V CA 4.950 67.129 62.300 -0.202 0.000 1.035 275 V CB -1.420 30.343 31.823 -0.100 0.000 0.673 275 V HN 0.288 8.602 8.190 -0.213 -0.252 0.457 276 G N -0.699 108.054 108.800 -0.078 0.000 2.529 276 G HA2 -0.408 nan 3.960 nan 0.000 0.219 276 G HA3 -0.408 nan 3.960 nan 0.000 0.219 276 G C 1.379 176.243 174.900 -0.059 0.000 1.177 276 G CA 2.639 47.725 45.100 -0.023 0.000 0.773 276 G HN -0.455 7.770 8.290 -0.107 0.000 0.573 277 D N 2.226 122.508 120.400 -0.196 0.000 2.123 277 D HA -0.115 nan 4.640 nan 0.000 0.200 277 D C 1.969 178.089 176.300 -0.301 0.000 0.976 277 D CA 3.123 56.955 54.000 -0.279 0.000 0.831 277 D CB 0.060 40.566 40.800 -0.490 0.000 0.974 277 D HN 0.263 8.375 8.370 -0.241 0.114 0.469 278 F N -0.637 119.005 119.950 -0.514 0.000 2.771 278 F HA -0.202 nan 4.527 nan 0.000 0.299 278 F C 1.156 176.841 175.800 -0.192 0.000 1.177 278 F CA 1.631 59.379 58.000 -0.421 0.000 1.450 278 F CB 0.475 39.152 39.000 -0.538 0.000 1.114 278 F HN 0.093 8.018 8.300 -0.312 0.188 0.587 279 H N 0.965 119.935 119.070 -0.167 0.000 2.476 279 H HA -0.016 nan 4.556 nan 0.000 0.292 279 H C 1.425 176.708 175.328 -0.075 0.000 1.019 279 H CA 2.690 58.705 56.048 -0.055 0.000 1.330 279 H CB 1.138 30.965 29.762 0.109 0.000 1.451 279 H HN 0.412 8.556 8.280 0.034 0.157 0.535 280 R N -0.261 120.162 120.500 -0.128 0.000 2.083 280 R HA -0.368 nan 4.340 nan 0.000 0.237 280 R C 2.263 178.548 176.300 -0.024 0.000 1.137 280 R CA 4.105 60.175 56.100 -0.051 0.000 0.951 280 R CB -0.066 30.217 30.300 -0.028 0.000 0.851 280 R HN -0.388 7.854 8.270 -0.047 0.000 0.434 281 T N 1.667 116.128 114.554 -0.154 0.000 2.595 281 T HA -0.292 nan 4.350 nan 0.000 0.264 281 T C 1.839 176.374 174.700 -0.274 0.000 1.058 281 T CA 4.825 66.808 62.100 -0.195 0.000 1.166 281 T CB -0.449 68.261 68.868 -0.264 0.000 0.863 281 T HN -0.444 7.685 8.240 -0.184 0.000 0.415 282 L N 0.280 121.218 121.223 -0.476 0.000 2.064 282 L HA -0.334 nan 4.340 nan 0.000 0.216 282 L C 1.421 178.123 176.870 -0.280 0.000 1.077 282 L CA 2.994 57.589 54.840 -0.408 0.000 0.766 282 L CB -0.297 41.541 42.059 -0.368 0.000 0.890 282 L HN -0.612 7.242 8.230 -0.628 0.000 0.435 283 L N -4.087 116.932 121.223 -0.340 0.000 2.209 283 L HA -0.200 nan 4.340 nan 0.000 0.207 283 L C 1.182 177.732 176.870 -0.533 0.000 1.094 283 L CA 2.293 56.848 54.840 -0.475 0.000 0.790 283 L CB 0.420 42.047 42.059 -0.719 0.000 0.932 283 L HN -0.439 7.566 8.230 -0.358 0.010 0.447 284 Y N -4.259 115.934 120.300 -0.179 0.000 2.636 284 Y HA 0.067 nan 4.550 nan 0.000 0.260 284 Y C 0.000 175.831 175.900 -0.116 0.000 1.177 284 Y CA -0.827 57.194 58.100 -0.131 0.000 1.209 284 Y CB -0.209 38.178 38.460 -0.121 0.000 1.166 284 Y HN -0.187 7.926 8.280 -0.109 0.101 0.531 285 G N -0.899 107.890 108.800 -0.018 0.000 2.697 285 G HA2 -0.313 nan 3.960 nan 0.000 0.240 285 G HA3 -0.313 nan 3.960 nan 0.000 0.240 285 G C -1.259 173.623 174.900 -0.030 0.000 1.346 285 G CA 0.014 45.094 45.100 -0.033 0.000 0.887 285 G HN -0.235 8.006 8.290 -0.082 0.000 0.569 286 G N -1.503 107.274 108.800 -0.039 0.000 2.472 286 G HA2 -0.286 nan 3.960 nan 0.000 0.205 286 G HA3 -0.286 nan 3.960 nan 0.000 0.205 286 G C -2.562 172.348 174.900 0.016 0.000 1.270 286 G CA -0.316 44.764 45.100 -0.033 0.000 0.974 286 G HN -0.219 8.045 8.290 -0.043 0.000 0.542 287 I N -0.694 119.919 120.570 0.072 0.000 2.690 287 I HA 0.630 nan 4.170 nan 0.000 0.286 287 I C -2.926 173.193 176.117 0.003 0.000 1.313 287 I CA -0.918 60.441 61.300 0.098 0.000 1.070 287 I CB 2.855 40.974 38.000 0.198 0.000 1.323 287 I HN -0.306 7.958 8.210 0.090 0.000 0.432 288 Y N 9.318 129.527 120.300 -0.151 0.000 2.419 288 Y HA 0.882 nan 4.550 nan 0.000 0.328 288 Y C -2.305 173.361 175.900 -0.391 0.000 1.162 288 Y CA -2.106 55.841 58.100 -0.256 0.000 1.174 288 Y CB 3.773 42.208 38.460 -0.043 0.000 1.228 288 Y HN 1.033 9.322 8.280 0.163 0.089 0.473 289 G N 2.064 110.140 108.800 -1.207 0.000 2.601 289 G HA2 0.409 nan 3.960 nan 0.000 0.291 289 G HA3 0.409 nan 3.960 nan 0.000 0.291 289 G C -3.591 170.841 174.900 -0.780 0.000 1.456 289 G CA 0.468 45.014 45.100 -0.923 0.000 0.804 289 G HN 0.041 7.479 8.290 -1.420 0.000 0.499 290 Y N -1.062 118.757 120.300 -0.802 0.000 2.390 290 Y HA 0.394 nan 4.550 nan 0.000 0.324 290 Y C -3.095 172.415 175.900 -0.649 0.000 1.151 290 Y CA -1.672 56.066 58.100 -0.605 0.000 1.053 290 Y CB 4.524 42.728 38.460 -0.426 0.000 1.277 290 Y HN 0.754 8.526 8.280 -0.679 0.100 0.432 291 P HA 0.548 nan 4.420 nan 0.000 0.311 291 P C -1.899 175.162 177.300 -0.397 0.000 1.149 291 P CA -1.819 60.992 63.100 -0.481 0.000 1.012 291 P CB 2.868 34.274 31.700 -0.489 0.000 1.404 292 R N -0.264 120.118 120.500 -0.197 0.000 2.638 292 R HA -0.270 nan 4.340 nan 0.000 0.351 292 R C -0.572 175.597 176.300 -0.218 0.000 0.871 292 R CA 1.629 57.647 56.100 -0.137 0.000 1.091 292 R CB -0.816 29.468 30.300 -0.027 0.000 0.900 292 R HN 0.370 8.584 8.270 -0.093 0.000 0.405 293 D N 3.170 123.437 120.400 -0.221 0.000 4.389 293 D HA 0.065 nan 4.640 nan 0.000 0.260 293 D C 0.073 176.316 176.300 -0.095 0.000 1.677 293 D CA -0.383 53.497 54.000 -0.200 0.000 1.046 293 D CB -0.261 40.313 40.800 -0.377 0.000 1.482 293 D HN -0.178 8.078 8.370 -0.189 0.000 0.644 294 A N 0.862 123.636 122.820 -0.077 0.000 1.894 294 A HA -0.331 nan 4.320 nan 0.000 0.220 294 A C 1.318 178.883 177.584 -0.032 0.000 1.237 294 A CA 2.112 54.129 52.037 -0.034 0.000 0.660 294 A CB -0.374 18.612 19.000 -0.025 0.000 0.835 294 A HN 0.399 8.493 8.150 -0.093 0.000 0.461 295 K N -1.052 119.321 120.400 -0.044 0.000 1.970 295 K HA -0.175 nan 4.320 nan 0.000 0.225 295 K C 0.510 177.095 176.600 -0.024 0.000 1.045 295 K CA 1.836 58.105 56.287 -0.029 0.000 1.002 295 K CB 0.582 33.066 32.500 -0.026 0.000 0.743 295 K HN -0.255 8.118 8.250 -0.067 -0.164 0.445 296 S N -3.196 112.486 115.700 -0.030 0.000 2.675 296 S HA 0.044 nan 4.470 nan 0.000 0.297 296 S C -0.705 173.882 174.600 -0.022 0.000 1.035 296 S CA -0.426 57.761 58.200 -0.021 0.000 0.852 296 S CB 0.937 64.130 63.200 -0.013 0.000 1.051 296 S HN -0.098 8.187 8.310 -0.041 0.000 0.451 297 K N 6.227 126.619 120.400 -0.013 0.000 2.520 297 K HA -0.295 nan 4.320 nan 0.000 0.197 297 K C 0.507 177.107 176.600 -0.001 0.000 1.043 297 K CA 2.863 59.148 56.287 -0.004 0.000 0.944 297 K CB -0.381 32.128 32.500 0.014 0.000 0.770 297 K HN 0.573 8.818 8.250 -0.009 0.000 0.480 298 N N -3.768 114.927 118.700 -0.008 0.000 2.244 298 N HA -0.183 nan 4.740 nan 0.000 0.183 298 N C 0.843 176.351 175.510 -0.003 0.000 1.016 298 N CA 1.221 54.265 53.050 -0.009 0.000 0.866 298 N CB -0.300 38.182 38.487 -0.009 0.000 0.980 298 N HN -0.002 8.281 8.380 -0.010 0.091 0.430 299 G N -0.898 107.899 108.800 -0.005 0.000 2.350 299 G HA2 -0.165 nan 3.960 nan 0.000 0.085 299 G HA3 -0.165 nan 3.960 nan 0.000 0.085 299 G C -2.276 172.624 174.900 0.001 0.000 1.159 299 G CA 0.016 45.115 45.100 -0.002 0.000 1.146 299 G HN -0.014 8.157 8.290 -0.012 0.113 0.449 300 K N 0.119 120.535 120.400 0.027 0.000 3.082 300 K HA 0.050 nan 4.320 nan 0.000 0.273 300 K C -1.390 175.228 176.600 0.031 0.000 2.724 300 K CA 0.290 56.616 56.287 0.065 0.000 1.568 300 K CB 1.206 33.826 32.500 0.200 0.000 2.962 300 K HN -0.396 7.943 8.250 0.019 -0.077 0.414 301 L N 1.832 123.056 121.223 0.002 0.000 2.483 301 L HA -0.120 nan 4.340 nan 0.000 0.276 301 L C 0.021 176.877 176.870 -0.023 0.000 1.213 301 L CA 0.231 55.036 54.840 -0.058 0.000 0.843 301 L CB 0.267 42.259 42.059 -0.111 0.000 1.107 301 L HN 0.057 8.303 8.230 0.026 0.000 0.487 302 R N 0.146 120.636 120.500 -0.017 0.000 2.738 302 R HA 0.073 nan 4.340 nan 0.000 0.275 302 R C 0.588 176.904 176.300 0.026 0.000 1.121 302 R CA 1.206 57.316 56.100 0.017 0.000 1.207 302 R CB 0.401 30.721 30.300 0.032 0.000 1.141 302 R HN -0.373 8.089 8.270 -0.031 -0.211 0.571 303 L N 0.462 121.718 121.223 0.054 0.000 2.296 303 L HA 0.054 nan 4.340 nan 0.000 0.193 303 L C 0.679 177.576 176.870 0.045 0.000 1.123 303 L CA 2.837 57.700 54.840 0.037 0.000 0.805 303 L CB 0.163 42.234 42.059 0.021 0.000 1.004 303 L HN -0.287 7.979 8.230 0.059 0.000 0.478 304 L N -1.802 119.473 121.223 0.087 0.000 2.156 304 L HA -0.340 nan 4.340 nan 0.000 0.208 304 L C 1.369 178.218 176.870 -0.034 0.000 1.095 304 L CA 2.888 57.712 54.840 -0.028 0.000 0.770 304 L CB -0.024 41.938 42.059 -0.162 0.000 0.914 304 L HN -0.010 8.297 8.230 0.127 0.000 0.439 305 Y N -6.687 113.596 120.300 -0.029 0.000 2.546 305 Y HA -0.204 nan 4.550 nan 0.000 0.287 305 Y C -0.100 175.759 175.900 -0.068 0.000 1.158 305 Y CA 1.159 59.245 58.100 -0.023 0.000 1.307 305 Y CB -0.588 37.852 38.460 -0.033 0.000 1.036 305 Y HN -0.149 8.410 8.280 0.507 0.026 0.532 306 E N -6.998 113.217 120.200 0.025 0.000 2.330 306 E HA -0.002 nan 4.350 nan 0.000 0.204 306 E C 0.674 177.187 176.600 -0.145 0.000 1.024 306 E CA 0.328 56.675 56.400 -0.088 0.000 1.545 306 E CB 0.738 30.377 29.700 -0.102 0.000 3.224 306 E HN -0.632 7.711 8.360 0.040 0.042 1.075 307 C N 1.812 121.055 119.300 -0.095 0.000 2.476 307 C HA -0.093 nan 4.460 nan 0.000 0.278 307 C C 1.645 176.574 174.990 -0.102 0.000 1.274 307 C CA 4.487 63.437 59.018 -0.113 0.000 1.713 307 C CB -1.115 26.591 27.740 -0.058 0.000 2.039 307 C HN -0.368 7.833 8.230 -0.048 0.000 0.484 308 A N -0.097 122.692 122.820 -0.053 0.000 1.845 308 A HA -0.094 nan 4.320 nan 0.000 0.215 308 A C -1.494 176.071 177.584 -0.032 0.000 1.195 308 A CA 4.910 56.936 52.037 -0.019 0.000 0.616 308 A CB -2.547 16.455 19.000 0.004 0.000 0.832 308 A HN 0.361 8.488 8.150 -0.037 0.000 0.443 309 P HA -0.166 nan 4.420 nan 0.000 0.222 309 P C -0.008 177.186 177.300 -0.176 0.000 1.142 309 P CA 2.605 65.610 63.100 -0.157 0.000 0.788 309 P CB -0.325 31.252 31.700 -0.204 0.000 0.767 310 M N -9.238 110.207 119.600 -0.258 0.000 2.514 310 M HA 0.193 nan 4.480 nan 0.000 0.258 310 M C 1.086 177.201 176.300 -0.308 0.000 1.159 310 M CA 1.984 57.018 55.300 -0.443 0.000 1.116 310 M CB 0.974 32.997 32.600 -0.961 0.000 1.333 310 M HN -0.908 7.190 8.290 -0.255 0.039 0.487 311 S N 1.534 117.141 115.700 -0.154 0.000 2.481 311 S HA -0.180 nan 4.470 nan 0.000 0.231 311 S C 2.042 176.685 174.600 0.072 0.000 0.996 311 S CA 3.373 61.559 58.200 -0.024 0.000 0.942 311 S CB -0.294 62.904 63.200 -0.004 0.000 0.768 311 S HN -0.349 7.778 8.310 -0.151 0.092 0.520 312 F N 2.426 122.339 119.950 -0.061 0.000 2.335 312 F HA -0.172 nan 4.527 nan 0.000 0.296 312 F C 0.712 176.501 175.800 -0.017 0.000 1.091 312 F CA 3.575 61.554 58.000 -0.035 0.000 1.399 312 F CB 0.643 39.613 39.000 -0.050 0.000 1.067 312 F HN -0.666 7.702 8.300 0.180 0.040 0.520 313 I N -1.191 119.488 120.570 0.182 0.000 2.133 313 I HA -0.428 nan 4.170 nan 0.000 0.238 313 I C 1.368 177.518 176.117 0.056 0.000 1.074 313 I CA 4.044 65.425 61.300 0.135 0.000 1.342 313 I CB -0.264 37.866 38.000 0.217 0.000 1.053 313 I HN -0.681 7.539 8.210 0.183 0.099 0.404 314 V N -0.943 119.059 119.914 0.147 0.000 2.594 314 V HA -0.459 nan 4.120 nan 0.000 0.253 314 V C 1.368 177.458 176.094 -0.008 0.000 1.069 314 V CA 3.983 66.335 62.300 0.087 0.000 1.082 314 V CB -0.809 31.139 31.823 0.209 0.000 0.680 314 V HN -0.421 7.926 8.190 0.261 0.000 0.469 315 E N -1.886 118.287 120.200 -0.045 0.000 2.070 315 E HA -0.375 nan 4.350 nan 0.000 0.197 315 E C 2.794 179.292 176.600 -0.169 0.000 1.004 315 E CA 3.824 60.153 56.400 -0.118 0.000 0.805 315 E CB -0.749 28.837 29.700 -0.191 0.000 0.744 315 E HN -0.211 8.121 8.360 -0.011 0.021 0.451 316 Q N -1.009 118.653 119.800 -0.230 0.000 2.016 316 Q HA -0.215 nan 4.340 nan 0.000 0.200 316 Q C 1.933 177.849 176.000 -0.141 0.000 0.978 316 Q CA 2.173 57.849 55.803 -0.210 0.000 0.833 316 Q CB -0.584 28.023 28.738 -0.218 0.000 0.895 316 Q HN -0.605 7.420 8.270 -0.251 0.094 0.427 317 A N -3.624 119.128 122.820 -0.113 0.000 2.131 317 A HA -0.228 nan 4.320 nan 0.000 0.220 317 A C 0.835 178.367 177.584 -0.085 0.000 1.158 317 A CA 1.436 53.413 52.037 -0.100 0.000 0.665 317 A CB 0.249 19.198 19.000 -0.084 0.000 0.795 317 A HN 0.044 8.100 8.150 -0.101 0.033 0.460 318 G N -4.108 104.647 108.800 -0.075 0.000 2.799 318 G HA2 -0.246 nan 3.960 nan 0.000 0.200 318 G HA3 -0.246 nan 3.960 nan 0.000 0.200 318 G C 0.106 174.984 174.900 -0.037 0.000 1.206 318 G CA -0.390 44.675 45.100 -0.058 0.000 0.827 318 G HN 0.148 8.136 8.290 -0.082 0.253 0.511 319 G N 1.910 110.692 108.800 -0.029 0.000 2.641 319 G HA2 -0.265 nan 3.960 nan 0.000 0.310 319 G HA3 -0.265 nan 3.960 nan 0.000 0.310 319 G C -1.125 173.785 174.900 0.017 0.000 1.291 319 G CA 0.419 45.517 45.100 -0.004 0.000 1.133 319 G HN -0.288 7.977 8.290 -0.043 0.000 0.660 320 K N -2.897 117.530 120.400 0.044 0.000 2.433 320 K HA 0.382 nan 4.320 nan 0.000 0.252 320 K C -1.388 175.264 176.600 0.087 0.000 1.015 320 K CA -2.335 53.982 56.287 0.050 0.000 0.860 320 K CB 4.393 36.915 32.500 0.036 0.000 1.359 320 K HN 0.622 8.903 8.250 0.053 0.000 0.452 321 G N -0.935 107.912 108.800 0.078 0.000 2.618 321 G HA2 0.446 nan 3.960 nan 0.000 0.280 321 G HA3 0.446 nan 3.960 nan 0.000 0.280 321 G C -2.647 172.303 174.900 0.083 0.000 1.458 321 G CA 0.173 45.333 45.100 0.101 0.000 1.224 321 G HN -0.049 8.274 8.290 0.055 0.000 0.576 322 S N 3.707 119.469 115.700 0.104 0.000 2.564 322 S HA 0.653 nan 4.470 nan 0.000 0.274 322 S C 0.193 174.865 174.600 0.119 0.000 1.124 322 S CA -1.876 56.370 58.200 0.077 0.000 0.869 322 S CB 3.551 66.764 63.200 0.021 0.000 1.105 322 S HN 0.215 8.609 8.310 0.140 0.000 0.472 323 D N 0.221 120.689 120.400 0.114 0.000 2.519 323 D HA -0.026 nan 4.640 nan 0.000 0.238 323 D C 0.885 177.221 176.300 0.060 0.000 1.192 323 D CA -1.168 52.940 54.000 0.180 0.000 0.835 323 D CB -0.904 39.984 40.800 0.148 0.000 0.975 323 D HN 0.112 8.537 8.370 0.091 0.000 0.490 324 G N 0.694 109.370 108.800 -0.207 0.000 2.990 324 G HA2 -0.449 nan 3.960 nan 0.000 0.225 324 G HA3 -0.449 nan 3.960 nan 0.000 0.225 324 G C 0.322 175.130 174.900 -0.154 0.000 1.304 324 G CA 1.358 46.272 45.100 -0.310 0.000 0.816 324 G HN -0.328 7.703 8.290 -0.205 0.137 0.528 325 H N 2.922 121.941 119.070 -0.084 0.000 2.284 325 H HA -0.105 nan 4.556 nan 0.000 0.304 325 H C 0.111 175.421 175.328 -0.032 0.000 1.069 325 H CA 1.617 57.639 56.048 -0.043 0.000 1.327 325 H CB 0.722 30.470 29.762 -0.023 0.000 1.387 325 H HN -0.144 8.242 8.280 0.369 0.114 0.498 326 Q N -4.488 115.390 119.800 0.129 0.000 2.831 326 Q HA 0.291 nan 4.340 nan 0.000 0.322 326 Q C -2.000 174.029 176.000 0.048 0.000 0.923 326 Q CA -1.756 54.086 55.803 0.064 0.000 0.767 326 Q CB 2.858 31.629 28.738 0.055 0.000 1.469 326 Q HN -0.538 8.076 8.270 0.159 -0.249 0.496 327 R N -1.313 119.208 120.500 0.035 0.000 2.738 327 R HA 0.090 nan 4.340 nan 0.000 0.268 327 R C 1.245 177.566 176.300 0.034 0.000 1.062 327 R CA 0.429 56.549 56.100 0.033 0.000 1.158 327 R CB 0.297 30.612 30.300 0.025 0.000 1.046 327 R HN 0.462 8.751 8.270 0.031 0.000 0.493 328 I N -0.690 119.902 120.570 0.035 0.000 3.883 328 I HA -0.019 nan 4.170 nan 0.000 0.326 328 I C 0.147 176.278 176.117 0.024 0.000 1.283 328 I CA 1.724 63.041 61.300 0.028 0.000 1.161 328 I CB -0.173 37.844 38.000 0.028 0.000 1.012 328 I HN -0.164 8.069 8.210 0.038 0.000 0.421 329 L N -1.157 120.087 121.223 0.035 0.000 3.096 329 L HA 0.141 nan 4.340 nan 0.000 0.247 329 L C -0.723 176.169 176.870 0.036 0.000 1.321 329 L CA -0.346 54.524 54.840 0.049 0.000 1.044 329 L CB -1.023 41.094 42.059 0.097 0.000 1.434 329 L HN -0.436 7.816 8.230 0.036 0.000 0.533 330 D N -2.396 118.015 120.400 0.018 0.000 2.135 330 D HA 0.037 nan 4.640 nan 0.000 0.318 330 D C -0.480 175.819 176.300 -0.002 0.000 1.109 330 D CA 0.841 54.847 54.000 0.011 0.000 0.952 330 D CB 2.072 42.880 40.800 0.012 0.000 1.816 330 D HN -0.036 8.249 8.370 0.014 0.093 0.528 331 I N 2.992 123.559 120.570 -0.004 0.000 2.581 331 I HA -0.159 nan 4.170 nan 0.000 0.285 331 I C -0.363 175.739 176.117 -0.025 0.000 1.129 331 I CA 1.484 62.775 61.300 -0.015 0.000 1.397 331 I CB -0.109 37.882 38.000 -0.016 0.000 1.399 331 I HN -0.308 7.904 8.210 0.002 0.000 0.537 332 Q N 8.007 127.789 119.800 -0.031 0.000 2.349 332 Q HA 0.315 nan 4.340 nan 0.000 0.254 332 Q C -2.258 173.715 176.000 -0.044 0.000 0.980 332 Q CA -2.952 52.824 55.803 -0.046 0.000 0.924 332 Q CB -0.446 28.265 28.738 -0.046 0.000 1.209 332 Q HN 0.138 8.392 8.270 -0.026 0.000 0.445 333 P HA -0.069 nan 4.420 nan 0.000 0.270 333 P C -1.462 175.817 177.300 -0.035 0.000 1.216 333 P CA 0.250 63.328 63.100 -0.035 0.000 0.788 333 P CB 0.635 32.315 31.700 -0.034 0.000 0.883 334 T N -1.169 113.370 114.554 -0.024 0.000 3.460 334 T HA 0.131 nan 4.350 nan 0.000 0.304 334 T C -1.596 173.093 174.700 -0.018 0.000 0.991 334 T CA -0.244 61.843 62.100 -0.023 0.000 0.975 334 T CB 0.007 68.863 68.868 -0.020 0.000 1.196 334 T HN -0.081 8.148 8.240 -0.018 0.000 0.490 335 E N 0.886 121.075 120.200 -0.019 0.000 2.401 335 E HA 0.176 nan 4.350 nan 0.000 0.283 335 E C -1.084 175.479 176.600 -0.061 0.000 1.053 335 E CA -0.322 56.060 56.400 -0.030 0.000 0.842 335 E CB 1.536 31.228 29.700 -0.013 0.000 1.222 335 E HN -0.729 7.621 8.360 -0.016 0.000 0.429 336 I N -0.941 119.528 120.570 -0.167 0.000 3.555 336 I HA 0.098 nan 4.170 nan 0.000 0.304 336 I C -1.066 174.538 176.117 -0.856 0.000 1.246 336 I CA 1.363 62.422 61.300 -0.403 0.000 1.220 336 I CB -0.627 37.086 38.000 -0.478 0.000 1.001 336 I HN 0.214 8.341 8.210 -0.139 0.000 0.513 337 H N -3.145 115.864 119.070 -0.103 0.000 3.337 337 H HA 0.088 nan 4.556 nan 0.000 0.222 337 H C -0.995 174.293 175.328 -0.066 0.000 0.942 337 H CA -0.238 55.733 56.048 -0.129 0.000 1.006 337 H CB 1.303 30.993 29.762 -0.120 0.000 1.252 337 H HN -0.474 7.757 8.280 -0.119 -0.022 0.624 338 Q N 2.394 122.234 119.800 0.067 0.000 3.251 338 Q HA -0.400 nan 4.340 nan 0.000 0.380 338 Q C -0.587 175.428 176.000 0.026 0.000 1.047 338 Q CA 0.834 56.659 55.803 0.036 0.000 1.231 338 Q CB 0.118 28.866 28.738 0.017 0.000 1.012 338 Q HN -0.439 8.101 8.270 0.054 -0.237 0.438 339 R N 2.493 123.004 120.500 0.018 0.000 2.679 339 R HA 0.348 nan 4.340 nan 0.000 0.269 339 R C -0.608 175.696 176.300 0.007 0.000 1.076 339 R CA 0.262 56.368 56.100 0.011 0.000 1.160 339 R CB 0.726 31.031 30.300 0.008 0.000 1.054 339 R HN -0.003 8.277 8.270 0.017 0.000 0.507 340 V N -4.995 114.923 119.914 0.007 0.000 2.851 340 V HA 0.531 nan 4.120 nan 0.000 0.307 340 V C -2.941 173.166 176.094 0.022 0.000 1.129 340 V CA -3.843 58.465 62.300 0.013 0.000 0.932 340 V CB 2.989 34.819 31.823 0.012 0.000 1.024 340 V HN 0.800 8.892 8.190 0.005 0.101 0.426 341 P HA 0.465 nan 4.420 nan 0.000 0.275 341 P C -1.812 175.533 177.300 0.075 0.000 1.228 341 P CA -0.559 62.568 63.100 0.046 0.000 0.786 341 P CB 0.835 32.625 31.700 0.150 0.000 0.927 342 L N 2.999 124.185 121.223 -0.061 0.000 2.386 342 L HA 0.401 nan 4.340 nan 0.000 0.271 342 L C -2.429 174.329 176.870 -0.186 0.000 0.993 342 L CA -0.640 54.195 54.840 -0.008 0.000 0.819 342 L CB 4.118 46.152 42.059 -0.041 0.000 1.294 342 L HN 0.364 8.483 8.230 -0.184 0.000 0.414 343 Y N 2.837 123.138 120.300 0.001 0.000 2.396 343 Y HA 0.774 nan 4.550 nan 0.000 0.332 343 Y C -1.901 174.026 175.900 0.044 0.000 1.034 343 Y CA -1.114 56.984 58.100 -0.004 0.000 1.057 343 Y CB 2.627 41.090 38.460 0.006 0.000 1.220 343 Y HN 0.158 8.631 8.280 0.323 0.000 0.440 344 I N 0.902 121.598 120.570 0.210 0.000 2.882 344 I HA 0.683 nan 4.170 nan 0.000 0.298 344 I C -2.630 173.614 176.117 0.212 0.000 1.462 344 I CA -1.409 60.035 61.300 0.240 0.000 1.000 344 I CB 3.999 42.178 38.000 0.299 0.000 1.340 344 I HN 0.868 9.062 8.210 0.141 0.100 0.462 345 G N 4.228 113.116 108.800 0.148 0.000 2.491 345 G HA2 -0.027 nan 3.960 nan 0.000 0.183 345 G HA3 -0.027 nan 3.960 nan 0.000 0.183 345 G C -2.532 172.384 174.900 0.026 0.000 1.221 345 G CA 0.441 45.566 45.100 0.042 0.000 0.996 345 G HN -0.167 8.215 8.290 0.153 0.000 0.474 346 S N 0.039 115.745 115.700 0.010 0.000 2.584 346 S HA 0.184 nan 4.470 nan 0.000 0.270 346 S C 1.446 176.063 174.600 0.028 0.000 1.346 346 S CA -0.660 57.543 58.200 0.006 0.000 1.018 346 S CB 0.885 64.083 63.200 -0.003 0.000 0.899 346 S HN 0.037 8.351 8.310 0.007 0.000 0.542 347 V N 3.531 123.456 119.914 0.020 0.000 2.215 347 V HA -0.441 nan 4.120 nan 0.000 0.246 347 V C 2.368 178.488 176.094 0.043 0.000 1.047 347 V CA 4.621 66.937 62.300 0.027 0.000 0.999 347 V CB -0.318 31.515 31.823 0.015 0.000 0.635 347 V HN 0.673 8.867 8.190 0.007 0.000 0.450 348 E N -1.864 118.363 120.200 0.045 0.000 2.169 348 E HA -0.414 nan 4.350 nan 0.000 0.202 348 E C 2.407 179.064 176.600 0.095 0.000 1.016 348 E CA 3.260 59.698 56.400 0.064 0.000 0.817 348 E CB -0.385 29.353 29.700 0.062 0.000 0.736 348 E HN 0.232 8.612 8.360 0.033 0.000 0.462 349 E N -4.064 116.193 120.200 0.095 0.000 2.489 349 E HA -0.013 nan 4.350 nan 0.000 0.193 349 E C 1.362 178.046 176.600 0.140 0.000 1.057 349 E CA 1.070 57.558 56.400 0.145 0.000 0.866 349 E CB -0.336 29.433 29.700 0.114 0.000 0.916 349 E HN 0.041 8.430 8.360 0.068 0.012 0.500 350 V N 0.297 120.266 119.914 0.091 0.000 2.690 350 V HA -0.067 nan 4.120 nan 0.000 0.240 350 V C 1.274 177.386 176.094 0.030 0.000 1.078 350 V CA 3.111 65.449 62.300 0.064 0.000 1.102 350 V CB 0.473 32.334 31.823 0.065 0.000 0.800 350 V HN 0.473 8.550 8.190 0.077 0.159 0.479 351 E N -1.692 118.533 120.200 0.041 0.000 2.110 351 E HA -0.419 nan 4.350 nan 0.000 0.193 351 E C 1.942 178.575 176.600 0.055 0.000 0.988 351 E CA 2.830 59.250 56.400 0.033 0.000 0.804 351 E CB -0.420 29.302 29.700 0.036 0.000 0.745 351 E HN 0.008 8.397 8.360 0.049 0.000 0.458 352 K N -1.469 118.987 120.400 0.092 0.000 1.971 352 K HA -0.272 nan 4.320 nan 0.000 0.221 352 K C 1.999 178.678 176.600 0.132 0.000 1.050 352 K CA 2.696 59.068 56.287 0.141 0.000 0.967 352 K CB -0.254 32.359 32.500 0.189 0.000 0.733 352 K HN -0.642 7.646 8.250 0.095 0.019 0.445 353 L N -2.500 118.777 121.223 0.090 0.000 2.151 353 L HA -0.344 nan 4.340 nan 0.000 0.215 353 L C 1.725 178.542 176.870 -0.090 0.000 1.084 353 L CA 3.233 58.000 54.840 -0.122 0.000 0.764 353 L CB -0.088 41.645 42.059 -0.544 0.000 0.891 353 L HN -0.114 8.195 8.230 0.132 0.000 0.435 354 E N -2.663 117.500 120.200 -0.063 0.000 2.333 354 E HA -0.357 nan 4.350 nan 0.000 0.198 354 E C 0.911 177.535 176.600 0.040 0.000 1.007 354 E CA 2.451 58.808 56.400 -0.071 0.000 0.845 354 E CB -0.453 29.197 29.700 -0.084 0.000 0.766 354 E HN -0.429 7.784 8.360 -0.046 0.119 0.507 355 K N -3.668 116.835 120.400 0.172 0.000 2.505 355 K HA -0.124 nan 4.320 nan 0.000 0.192 355 K C 1.111 177.864 176.600 0.255 0.000 1.025 355 K CA 1.246 57.645 56.287 0.185 0.000 1.086 355 K CB -0.505 32.099 32.500 0.173 0.000 0.840 355 K HN -0.011 8.209 8.250 0.196 0.148 0.514 356 Y N -2.149 118.147 120.300 -0.007 0.000 2.382 356 Y HA -0.028 nan 4.550 nan 0.000 0.292 356 Y C 0.950 176.830 175.900 -0.033 0.000 1.151 356 Y CA 2.116 60.218 58.100 0.004 0.000 1.198 356 Y CB 1.186 39.689 38.460 0.071 0.000 1.195 356 Y HN -0.549 7.841 8.280 0.376 0.115 0.530 357 L N -4.938 116.349 121.223 0.107 0.000 2.622 357 L HA -0.074 nan 4.340 nan 0.000 0.233 357 L C 0.079 176.904 176.870 -0.076 0.000 1.156 357 L CA 0.783 55.619 54.840 -0.007 0.000 0.866 357 L CB -1.594 40.418 42.059 -0.079 0.000 0.980 357 L HN -0.526 7.774 8.230 0.117 0.000 0.448 358 A N 0.000 122.784 122.820 -0.060 0.000 2.254 358 A HA 0.000 nan 4.320 nan 0.000 0.244 358 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 358 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 358 A HN 0.000 8.037 8.150 -0.011 0.106 0.486