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 3h4l_1_A DATA FIRST_RESID 42 DATA SEQUENCE DVHRITSGQV ITDLTTAVKE LVDNSIDANA NQIEIIFKDY GLESIECSDN DATA SEQUENCE GDGIDPSNYE FLALKHYTXX XXXXXXXAKV QTLGFRGEAL SSLCGIAKLS DATA SEQUENCE VITTTSPPKA DKLEYDMVGH ITSKTTTSRN KGTTVLVSQL FHNLPVRQKE DATA SEQUENCE FSKTFKRQFT KCLTVIQGYA IINAAIKFSV WNITPKGKKN LILSTMRNSS DATA SEQUENCE MRKNISSVFG AGGMRGLEEV DLVLDLNPFK NRMXXXXXXX XXXXXLDYKI DATA SEQUENCE RVKGYISQNS FGCGRNSKDR QFIYVNKRPV EYSTLLKCCN EVYKTFNNVQ DATA SEQUENCE FPAVFLNLEL PMSLIDVNVT PDKRVILLHN ERAVIDIFKT TLSDYYNRQE DATA SEQUENCE LALP 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 42 D HA 0.000 nan 4.640 nan 0.000 0.175 42 D C 0.000 176.346 176.300 0.077 0.000 2.045 42 D CA 0.000 54.045 54.000 0.075 0.000 0.868 42 D CB 0.000 40.830 40.800 0.050 0.000 0.688 43 V N 0.668 120.623 119.914 0.069 0.000 3.541 43 V HA 0.280 4.404 4.120 0.007 0.000 0.272 43 V C 1.886 178.029 176.094 0.081 0.000 1.215 43 V CA 2.786 65.118 62.300 0.054 0.000 1.176 43 V CB -1.564 30.284 31.823 0.041 0.000 0.854 43 V HN 0.757 nan 8.190 nan 0.000 0.496 44 H N 1.324 120.397 119.070 0.006 0.000 2.363 44 H HA -0.148 4.412 4.556 0.007 0.000 0.301 44 H C 2.284 177.614 175.328 0.004 0.000 1.074 44 H CA 1.915 57.965 56.048 0.003 0.000 1.354 44 H CB 0.050 29.816 29.762 0.006 0.000 1.397 44 H HN 0.667 nan 8.280 nan 0.000 0.516 45 R N 0.326 120.695 120.500 -0.217 0.000 2.115 45 R HA -0.029 4.315 4.340 0.007 0.000 0.230 45 R C 1.963 178.170 176.300 -0.154 0.000 1.111 45 R CA 1.734 57.673 56.100 -0.269 0.000 0.976 45 R CB -0.618 29.603 30.300 -0.132 0.000 0.870 45 R HN 0.377 nan 8.270 nan 0.000 0.445 46 I N 1.579 122.099 120.570 -0.082 0.000 2.226 46 I HA -0.218 3.956 4.170 0.007 0.000 0.245 46 I C 1.867 177.950 176.117 -0.057 0.000 1.100 46 I CA 1.726 62.994 61.300 -0.053 0.000 1.374 46 I CB -0.473 37.512 38.000 -0.026 0.000 1.057 46 I HN 0.271 nan 8.210 nan 0.000 0.413 47 T N 0.030 114.549 114.554 -0.057 0.000 2.746 47 T HA -0.140 4.214 4.350 0.007 0.000 0.267 47 T C 2.125 176.787 174.700 -0.064 0.000 1.039 47 T CA 1.679 63.756 62.100 -0.039 0.000 1.142 47 T CB -0.148 68.726 68.868 0.011 0.000 0.866 47 T HN 0.281 nan 8.240 nan 0.000 0.444 48 S N 0.992 116.607 115.700 -0.142 0.000 2.356 48 S HA -0.055 4.419 4.470 0.007 0.000 0.223 48 S C 2.468 177.043 174.600 -0.042 0.000 1.032 48 S CA 1.175 59.297 58.200 -0.130 0.000 1.005 48 S CB -0.893 62.154 63.200 -0.256 0.000 0.867 48 S HN 0.646 nan 8.310 nan 0.000 0.449 49 G N 0.944 109.725 108.800 -0.032 0.000 2.450 49 G HA2 -0.218 3.746 3.960 0.007 0.000 0.220 49 G HA3 -0.218 3.746 3.960 0.007 0.000 0.220 49 G C 1.285 176.188 174.900 0.004 0.000 1.130 49 G CA 0.524 45.639 45.100 0.023 0.000 0.760 49 G HN 0.506 nan 8.290 nan 0.000 0.557 50 Q N -0.429 119.358 119.800 -0.021 0.000 2.311 50 Q HA 0.062 4.406 4.340 0.007 0.000 0.203 50 Q C 2.659 178.649 176.000 -0.016 0.000 0.954 50 Q CA 0.569 56.356 55.803 -0.026 0.000 0.885 50 Q CB 0.148 28.866 28.738 -0.034 0.000 0.963 50 Q HN 0.450 nan 8.270 nan 0.000 0.471 51 V N 0.526 120.435 119.914 -0.008 0.000 2.379 51 V HA -0.054 4.071 4.120 0.007 0.000 0.243 51 V C 1.167 177.276 176.094 0.026 0.000 1.035 51 V CA 1.032 63.330 62.300 -0.003 0.000 1.035 51 V CB 0.153 31.973 31.823 -0.005 0.000 0.673 51 V HN 0.222 nan 8.190 nan 0.000 0.457 52 I N 1.633 122.235 120.570 0.054 0.000 2.395 52 I HA 0.121 4.296 4.170 0.007 0.000 0.282 52 I C 1.645 177.894 176.117 0.220 0.000 1.107 52 I CA 0.032 61.388 61.300 0.093 0.000 1.210 52 I CB 1.034 39.053 38.000 0.033 0.000 1.456 52 I HN 0.272 nan 8.210 nan 0.000 0.504 53 T N 0.210 114.845 114.554 0.135 0.000 2.867 53 T HA -0.050 4.304 4.350 0.007 0.000 0.268 53 T C 0.443 175.230 174.700 0.145 0.000 1.057 53 T CA 1.097 63.245 62.100 0.079 0.000 1.136 53 T CB -0.194 68.680 68.868 0.009 0.000 0.874 53 T HN 0.628 nan 8.240 nan 0.000 0.466 54 D N -0.986 119.571 120.400 0.263 0.000 2.768 54 D HA 0.299 4.943 4.640 0.007 0.000 0.327 54 D C 0.711 177.083 176.300 0.121 0.000 1.302 54 D CA -0.826 53.332 54.000 0.263 0.000 0.897 54 D CB 0.538 41.385 40.800 0.078 0.000 1.420 54 D HN -0.041 nan 8.370 nan 0.000 0.494 55 L N 0.241 121.453 121.223 -0.018 0.000 1.990 55 L HA -0.111 4.233 4.340 0.007 0.000 0.213 55 L C 1.921 178.842 176.870 0.084 0.000 1.072 55 L CA 2.731 57.559 54.840 -0.021 0.000 0.755 55 L CB -1.355 40.762 42.059 0.096 0.000 0.889 55 L HN 0.666 nan 8.230 nan 0.000 0.432 56 T N -0.872 113.740 114.554 0.097 0.000 2.624 56 T HA -0.252 4.102 4.350 0.007 0.000 0.268 56 T C 1.761 176.517 174.700 0.093 0.000 1.041 56 T CA 2.321 64.480 62.100 0.098 0.000 1.159 56 T CB -0.701 68.209 68.868 0.070 0.000 0.863 56 T HN 0.497 nan 8.240 nan 0.000 0.434 57 T N 1.799 116.398 114.554 0.075 0.000 2.665 57 T HA -0.114 4.240 4.350 0.007 0.000 0.268 57 T C 2.334 177.068 174.700 0.057 0.000 1.035 57 T CA 1.352 63.494 62.100 0.070 0.000 1.151 57 T CB -0.672 68.234 68.868 0.064 0.000 0.862 57 T HN 0.468 nan 8.240 nan 0.000 0.438 58 A N 0.776 123.612 122.820 0.027 0.000 1.917 58 A HA -0.102 4.222 4.320 0.007 0.000 0.219 58 A C 2.581 180.176 177.584 0.017 0.000 1.182 58 A CA 1.676 53.707 52.037 -0.010 0.000 0.633 58 A CB -1.028 17.926 19.000 -0.077 0.000 0.819 58 A HN 0.386 nan 8.150 nan 0.000 0.448 59 V N -0.120 119.830 119.914 0.060 0.000 2.358 59 V HA -0.246 3.878 4.120 0.007 0.000 0.246 59 V C 2.428 178.564 176.094 0.070 0.000 1.047 59 V CA 2.247 64.588 62.300 0.068 0.000 1.035 59 V CB -0.641 31.271 31.823 0.149 0.000 0.658 59 V HN 0.540 nan 8.190 nan 0.000 0.452 60 K N -0.325 120.145 120.400 0.117 0.000 2.063 60 K HA -0.197 4.127 4.320 0.007 0.000 0.208 60 K C 2.243 178.895 176.600 0.088 0.000 1.048 60 K CA 1.498 57.884 56.287 0.165 0.000 0.928 60 K CB -0.211 32.407 32.500 0.197 0.000 0.713 60 K HN 0.394 nan 8.250 nan 0.000 0.442 61 E N 1.044 121.282 120.200 0.064 0.000 2.058 61 E HA -0.191 4.163 4.350 0.007 0.000 0.194 61 E C 2.133 178.738 176.600 0.009 0.000 0.997 61 E CA 1.175 57.599 56.400 0.042 0.000 0.801 61 E CB -0.368 29.349 29.700 0.027 0.000 0.746 61 E HN 0.309 nan 8.360 nan 0.000 0.450 62 L N 0.266 121.481 121.223 -0.012 0.000 2.027 62 L HA -0.148 4.196 4.340 0.007 0.000 0.206 62 L C 2.607 179.441 176.870 -0.060 0.000 1.074 62 L CA 0.792 55.609 54.840 -0.038 0.000 0.745 62 L CB -0.617 41.412 42.059 -0.051 0.000 0.898 62 L HN -0.009 nan 8.230 nan 0.000 0.433 63 V N -0.148 119.713 119.914 -0.088 0.000 2.332 63 V HA -0.309 3.816 4.120 0.007 0.000 0.248 63 V C 2.163 178.149 176.094 -0.180 0.000 1.055 63 V CA 1.946 64.141 62.300 -0.176 0.000 1.038 63 V CB -0.519 31.068 31.823 -0.393 0.000 0.651 63 V HN 0.421 nan 8.190 nan 0.000 0.450 64 D N 0.038 120.370 120.400 -0.114 0.000 2.117 64 D HA -0.132 4.512 4.640 0.007 0.000 0.197 64 D C 2.095 178.394 176.300 -0.001 0.000 0.987 64 D CA 1.095 55.090 54.000 -0.009 0.000 0.829 64 D CB -0.344 40.502 40.800 0.077 0.000 0.961 64 D HN 0.379 nan 8.370 nan 0.000 0.460 65 N N 0.077 118.771 118.700 -0.011 0.000 2.084 65 N HA -0.083 4.661 4.740 0.007 0.000 0.190 65 N C 1.897 177.393 175.510 -0.023 0.000 1.030 65 N CA 0.769 53.814 53.050 -0.008 0.000 0.849 65 N CB -0.466 38.015 38.487 -0.011 0.000 1.012 65 N HN 0.009 nan 8.380 nan 0.000 0.423 66 S N 1.179 116.849 115.700 -0.049 0.000 2.359 66 S HA -0.015 4.459 4.470 0.007 0.000 0.224 66 S C 2.115 176.681 174.600 -0.058 0.000 1.035 66 S CA 0.724 58.884 58.200 -0.066 0.000 1.018 66 S CB -0.268 62.867 63.200 -0.108 0.000 0.876 66 S HN 0.274 nan 8.310 nan 0.000 0.448 67 I N 1.718 122.259 120.570 -0.048 0.000 2.286 67 I HA -0.201 3.973 4.170 0.007 0.000 0.248 67 I C 1.827 177.949 176.117 0.009 0.000 1.115 67 I CA 1.124 62.418 61.300 -0.010 0.000 1.392 67 I CB -0.430 37.594 38.000 0.042 0.000 1.065 67 I HN 0.165 nan 8.210 nan 0.000 0.418 68 D N 1.069 121.476 120.400 0.012 0.000 2.219 68 D HA -0.087 4.557 4.640 0.007 0.000 0.205 68 D C 1.941 178.245 176.300 0.007 0.000 0.970 68 D CA 1.154 55.165 54.000 0.018 0.000 0.851 68 D CB -0.018 40.795 40.800 0.022 0.000 0.943 68 D HN 0.332 nan 8.370 nan 0.000 0.488 69 A N 0.309 123.126 122.820 -0.004 0.000 2.278 69 A HA 0.010 4.334 4.320 0.007 0.000 0.212 69 A C 0.475 178.052 177.584 -0.013 0.000 1.213 69 A CA -0.038 51.994 52.037 -0.008 0.000 0.840 69 A CB -0.216 18.776 19.000 -0.013 0.000 0.866 69 A HN 0.109 nan 8.150 nan 0.000 0.489 70 N N -1.894 116.799 118.700 -0.011 0.000 2.782 70 N HA -0.170 4.574 4.740 0.007 0.000 0.251 70 N C 0.306 175.799 175.510 -0.028 0.000 1.101 70 N CA 0.911 53.953 53.050 -0.013 0.000 0.764 70 N CB -1.834 36.648 38.487 -0.008 0.000 1.122 70 N HN 0.786 nan 8.380 nan 0.000 0.561 71 A N 1.170 123.962 122.820 -0.046 0.000 2.425 71 A HA 0.384 4.708 4.320 0.007 0.000 0.242 71 A C 1.257 178.793 177.584 -0.080 0.000 1.077 71 A CA 0.464 52.459 52.037 -0.070 0.000 0.781 71 A CB 0.225 19.163 19.000 -0.104 0.000 1.020 71 A HN 0.442 nan 8.150 nan 0.000 0.494 72 N N -0.230 118.422 118.700 -0.080 0.000 2.170 72 N HA 0.128 4.872 4.740 0.007 0.000 0.222 72 N C -0.439 175.006 175.510 -0.108 0.000 1.218 72 N CA -0.005 53.000 53.050 -0.075 0.000 0.889 72 N CB 0.547 39.010 38.487 -0.040 0.000 1.083 72 N HN 0.616 nan 8.380 nan 0.000 0.520 73 Q N 0.535 120.248 119.800 -0.145 0.000 2.309 73 Q HA 0.509 4.854 4.340 0.007 0.000 0.254 73 Q C -1.659 174.207 176.000 -0.224 0.000 0.938 73 Q CA -0.236 55.472 55.803 -0.159 0.000 0.789 73 Q CB 1.888 30.576 28.738 -0.084 0.000 1.313 73 Q HN 0.241 nan 8.270 nan 0.000 0.438 74 I N 2.011 122.359 120.570 -0.370 0.000 2.466 74 I HA 0.408 4.582 4.170 0.007 0.000 0.289 74 I C -0.667 175.310 176.117 -0.234 0.000 1.026 74 I CA -0.536 60.525 61.300 -0.398 0.000 1.078 74 I CB 2.093 39.627 38.000 -0.778 0.000 1.249 74 I HN 0.499 nan 8.210 nan 0.000 0.429 75 E N 7.418 127.571 120.200 -0.079 0.000 2.224 75 E HA 0.585 4.939 4.350 0.007 0.000 0.265 75 E C -1.548 175.099 176.600 0.078 0.000 0.878 75 E CA -0.589 55.853 56.400 0.069 0.000 0.759 75 E CB 1.834 31.606 29.700 0.119 0.000 1.164 75 E HN 0.495 nan 8.360 nan 0.000 0.414 76 I N 5.520 126.186 120.570 0.159 0.000 2.404 76 I HA 0.421 4.595 4.170 0.007 0.000 0.293 76 I C -0.361 175.850 176.117 0.158 0.000 0.992 76 I CA -0.842 60.498 61.300 0.067 0.000 1.149 76 I CB 1.613 39.632 38.000 0.031 0.000 1.315 76 I HN 0.467 nan 8.210 nan 0.000 0.446 77 I N 6.008 126.579 120.570 0.002 0.000 2.439 77 I HA 0.363 4.537 4.170 0.007 0.000 0.285 77 I C -0.865 175.247 176.117 -0.009 0.000 1.021 77 I CA -0.352 61.002 61.300 0.090 0.000 1.091 77 I CB 1.335 39.336 38.000 0.003 0.000 1.242 77 I HN 0.331 nan 8.210 nan 0.000 0.439 78 F N 4.980 125.047 119.950 0.194 0.000 2.399 78 F HA 0.479 5.010 4.527 0.007 0.000 0.328 78 F C 0.461 176.290 175.800 0.049 0.000 1.084 78 F CA -0.603 57.500 58.000 0.172 0.000 1.053 78 F CB 1.215 40.408 39.000 0.322 0.000 1.209 78 F HN 0.183 nan 8.300 nan 0.000 0.502 79 K N 1.565 122.083 120.400 0.197 0.000 2.507 79 K HA 0.197 4.521 4.320 0.007 0.000 0.253 79 K C -1.107 175.476 176.600 -0.028 0.000 0.969 79 K CA -0.539 55.768 56.287 0.034 0.000 0.908 79 K CB 1.068 33.576 32.500 0.013 0.000 1.127 79 K HN 0.676 nan 8.250 nan 0.000 0.437 80 D N 3.064 123.336 120.400 -0.214 0.000 2.718 80 D HA -0.228 4.416 4.640 0.007 0.000 0.242 80 D C -0.913 175.216 176.300 -0.286 0.000 1.123 80 D CA 0.757 54.539 54.000 -0.364 0.000 0.690 80 D CB -1.143 39.520 40.800 -0.228 0.000 1.059 80 D HN 0.696 nan 8.370 nan 0.000 0.429 81 Y N -1.840 118.355 120.300 -0.174 0.000 3.721 81 Y HA -0.207 4.344 4.550 0.002 0.000 0.218 81 Y C 1.914 177.955 175.900 0.236 0.000 1.188 81 Y CA 1.779 59.710 58.100 -0.281 0.000 1.607 81 Y CB -1.729 36.347 38.460 -0.640 0.000 1.496 81 Y HN 0.879 nan 8.280 nan 0.000 0.626 82 G N -1.691 107.415 108.800 0.509 0.000 2.176 82 G HA2 -0.356 3.608 3.960 0.007 0.000 0.253 82 G HA3 -0.356 3.608 3.960 0.007 0.000 0.253 82 G C 0.997 176.188 174.900 0.484 0.000 0.979 82 G CA 0.289 45.768 45.100 0.632 0.000 0.641 82 G HN 0.512 nan 8.290 nan 0.000 0.530 83 L N 0.006 121.358 121.223 0.214 0.000 2.093 83 L HA 0.076 4.420 4.340 0.007 0.000 0.208 83 L C 2.573 179.522 176.870 0.131 0.000 1.085 83 L CA 2.078 56.958 54.840 0.067 0.000 0.755 83 L CB -0.232 41.691 42.059 -0.225 0.000 0.904 83 L HN 0.527 nan 8.230 nan 0.000 0.435 84 E N -0.285 119.965 120.200 0.082 0.000 2.075 84 E HA -0.045 4.309 4.350 0.007 0.000 0.190 84 E C 0.397 177.051 176.600 0.090 0.000 0.969 84 E CA 0.840 57.278 56.400 0.064 0.000 0.815 84 E CB 0.517 30.225 29.700 0.014 0.000 0.776 84 E HN 0.434 nan 8.360 nan 0.000 0.457 85 S N -1.171 114.598 115.700 0.115 0.000 2.645 85 S HA 0.447 4.921 4.470 0.007 0.000 0.268 85 S C -1.177 173.486 174.600 0.105 0.000 1.110 85 S CA -1.029 57.227 58.200 0.093 0.000 0.823 85 S CB 0.714 63.938 63.200 0.040 0.000 1.091 85 S HN 0.127 nan 8.310 nan 0.000 0.466 86 I N 0.827 121.411 120.570 0.025 0.000 2.534 86 I HA 0.562 4.736 4.170 0.007 0.000 0.288 86 I C -0.627 175.414 176.117 -0.127 0.000 1.077 86 I CA -0.269 60.971 61.300 -0.100 0.000 1.051 86 I CB 2.046 39.971 38.000 -0.125 0.000 1.234 86 I HN 0.838 nan 8.210 nan 0.000 0.425 87 E N 5.417 125.520 120.200 -0.163 0.000 2.176 87 E HA 0.486 4.841 4.350 0.007 0.000 0.267 87 E C -1.718 174.806 176.600 -0.127 0.000 0.893 87 E CA -0.598 55.734 56.400 -0.114 0.000 0.761 87 E CB 1.962 31.614 29.700 -0.080 0.000 1.133 87 E HN 0.737 nan 8.360 nan 0.000 0.409 88 C N 4.289 123.529 119.300 -0.100 0.000 2.293 88 C HA 0.588 5.053 4.460 0.007 0.000 0.323 88 C C -0.439 174.510 174.990 -0.069 0.000 1.240 88 C CA -0.314 58.652 59.018 -0.087 0.000 1.497 88 C CB 0.014 27.702 27.740 -0.087 0.000 2.171 88 C HN 0.636 nan 8.230 nan 0.000 0.465 89 S N 4.144 119.807 115.700 -0.062 0.000 2.478 89 S HA 0.724 5.198 4.470 0.007 0.000 0.312 89 S C -0.766 173.790 174.600 -0.074 0.000 1.094 89 S CA -0.462 57.703 58.200 -0.058 0.000 1.081 89 S CB 0.861 64.032 63.200 -0.047 0.000 1.007 89 S HN 0.927 nan 8.310 nan 0.000 0.475 90 D N 1.914 122.270 120.400 -0.073 0.000 2.493 90 D HA 0.404 5.048 4.640 0.007 0.000 0.239 90 D C -0.287 175.975 176.300 -0.065 0.000 1.049 90 D CA -0.810 53.136 54.000 -0.090 0.000 1.008 90 D CB 0.624 41.366 40.800 -0.097 0.000 1.398 90 D HN 0.377 nan 8.370 nan 0.000 0.513 91 N N -0.256 118.404 118.700 -0.068 0.000 2.535 91 N HA 0.245 4.989 4.740 0.007 0.000 0.294 91 N C 0.448 175.933 175.510 -0.042 0.000 1.408 91 N CA -0.609 52.413 53.050 -0.047 0.000 0.927 91 N CB 0.491 38.951 38.487 -0.045 0.000 1.276 91 N HN 0.514 nan 8.380 nan 0.000 0.505 92 G N 0.939 109.715 108.800 -0.041 0.000 2.481 92 G HA2 0.022 3.986 3.960 0.007 0.000 0.251 92 G HA3 0.022 3.986 3.960 0.007 0.000 0.251 92 G C 0.200 175.089 174.900 -0.018 0.000 1.492 92 G CA 0.128 45.209 45.100 -0.032 0.000 1.060 92 G HN 0.440 nan 8.290 nan 0.000 0.553 93 D N -1.574 118.820 120.400 -0.010 0.000 2.358 93 D HA 0.391 5.035 4.640 0.007 0.000 0.224 93 D C 1.169 177.471 176.300 0.004 0.000 1.123 93 D CA 0.589 54.586 54.000 -0.005 0.000 0.833 93 D CB -0.083 40.714 40.800 -0.004 0.000 0.946 93 D HN 0.998 nan 8.370 nan 0.000 0.505 94 G N 0.235 109.040 108.800 0.008 0.000 2.877 94 G HA2 -0.213 3.752 3.960 0.007 0.000 0.279 94 G HA3 -0.213 3.752 3.960 0.007 0.000 0.279 94 G C -0.520 174.406 174.900 0.044 0.000 1.431 94 G CA -0.327 44.790 45.100 0.028 0.000 0.883 94 G HN 0.351 nan 8.290 nan 0.000 0.547 95 I N 0.786 121.409 120.570 0.088 0.000 2.330 95 I HA 0.249 4.423 4.170 0.007 0.000 0.289 95 I C 0.230 176.407 176.117 0.099 0.000 1.001 95 I CA -0.564 60.810 61.300 0.123 0.000 1.193 95 I CB 1.516 39.647 38.000 0.220 0.000 1.345 95 I HN 0.630 nan 8.210 nan 0.000 0.461 96 D N 8.376 128.773 120.400 -0.006 0.000 2.455 96 D HA 0.049 4.694 4.640 0.007 0.000 0.241 96 D C -1.541 174.546 176.300 -0.355 0.000 1.138 96 D CA -0.963 52.965 54.000 -0.120 0.000 0.877 96 D CB 1.223 41.964 40.800 -0.098 0.000 1.187 96 D HN 0.257 nan 8.370 nan 0.000 0.451 97 P HA -0.228 nan 4.420 nan 0.000 0.217 97 P C 1.215 177.993 177.300 -0.870 0.000 1.151 97 P CA 1.010 63.326 63.100 -1.307 0.000 0.849 97 P CB 0.078 31.376 31.700 -0.669 0.000 0.787 98 S N -1.389 114.052 115.700 -0.432 0.000 2.440 98 S HA -0.143 4.331 4.470 0.007 0.000 0.238 98 S C 1.702 176.159 174.600 -0.239 0.000 1.010 98 S CA 1.281 59.314 58.200 -0.278 0.000 0.972 98 S CB -0.893 62.198 63.200 -0.180 0.000 0.774 98 S HN 0.089 nan 8.310 nan 0.000 0.501 99 N N -0.081 118.512 118.700 -0.178 0.000 2.373 99 N HA 0.131 4.875 4.740 0.007 0.000 0.181 99 N C 1.189 176.762 175.510 0.106 0.000 1.082 99 N CA 0.273 53.301 53.050 -0.036 0.000 0.885 99 N CB -0.334 38.176 38.487 0.038 0.000 0.977 99 N HN 0.616 nan 8.380 nan 0.000 0.462 100 Y N 1.659 121.940 120.300 -0.032 0.000 2.030 100 Y HA -0.344 4.211 4.550 0.008 0.000 0.272 100 Y C 2.522 178.465 175.900 0.072 0.000 1.185 100 Y CA 1.088 59.212 58.100 0.040 0.000 1.120 100 Y CB -0.125 38.331 38.460 -0.007 0.000 0.955 100 Y HN 0.082 nan 8.280 nan 0.000 0.495 101 E N 0.459 120.724 120.200 0.108 0.000 2.068 101 E HA -0.234 4.120 4.350 0.007 0.000 0.207 101 E C 1.416 178.180 176.600 0.272 0.000 1.032 101 E CA 1.946 58.364 56.400 0.029 0.000 0.839 101 E CB -0.672 28.848 29.700 -0.300 0.000 0.758 101 E HN 0.533 nan 8.360 nan 0.000 0.457 102 F N -0.569 119.468 119.950 0.144 0.000 2.732 102 F HA 0.123 4.654 4.527 0.007 0.000 0.303 102 F C 1.730 177.551 175.800 0.035 0.000 1.110 102 F CA -0.736 57.327 58.000 0.105 0.000 1.355 102 F CB 0.174 39.276 39.000 0.170 0.000 1.081 102 F HN 0.070 nan 8.300 nan 0.000 0.565 103 L N 1.640 122.994 121.223 0.218 0.000 2.034 103 L HA -0.246 4.098 4.340 0.007 0.000 0.217 103 L C 1.928 178.752 176.870 -0.077 0.000 1.077 103 L CA 2.230 57.111 54.840 0.069 0.000 0.769 103 L CB -0.591 41.502 42.059 0.056 0.000 0.890 103 L HN 0.084 nan 8.230 nan 0.000 0.435 104 A N -1.629 121.103 122.820 -0.148 0.000 2.574 104 A HA 0.433 4.757 4.320 0.007 0.000 0.283 104 A C 0.249 177.779 177.584 -0.090 0.000 1.270 104 A CA -0.437 51.482 52.037 -0.197 0.000 0.945 104 A CB -0.313 18.439 19.000 -0.413 0.000 1.127 104 A HN 0.282 nan 8.150 nan 0.000 0.522 105 L N 0.088 121.264 121.223 -0.078 0.000 2.331 105 L HA 0.662 5.007 4.340 0.007 0.000 0.275 105 L C 0.373 176.997 176.870 -0.409 0.000 1.022 105 L CA -0.588 54.142 54.840 -0.184 0.000 0.812 105 L CB 1.915 43.896 42.059 -0.130 0.000 1.257 105 L HN 0.186 nan 8.230 nan 0.000 0.435 106 K N 0.377 120.470 120.400 -0.512 0.000 2.270 106 K HA 0.438 4.763 4.320 0.007 0.000 0.255 106 K C -0.432 175.650 176.600 -0.864 0.000 0.936 106 K CA -0.661 55.139 56.287 -0.812 0.000 0.809 106 K CB 0.859 32.871 32.500 -0.813 0.000 1.131 106 K HN 0.669 nan 8.250 nan 0.000 0.427 107 H N 2.285 120.994 119.070 -0.602 0.000 2.655 107 H HA 0.242 4.802 4.556 0.007 0.000 0.309 107 H C -1.058 174.173 175.328 -0.161 0.000 1.180 107 H CA -0.102 55.756 56.048 -0.318 0.000 1.087 107 H CB -1.024 28.637 29.762 -0.167 0.000 1.494 107 H HN 0.676 nan 8.280 nan 0.000 0.515 108 Y N -2.640 117.699 120.300 0.065 0.000 2.592 108 Y HA 0.371 4.926 4.550 0.007 0.000 0.334 108 Y C 0.444 176.365 175.900 0.035 0.000 1.136 108 Y CA -1.289 56.847 58.100 0.060 0.000 1.042 108 Y CB 0.335 38.848 38.460 0.089 0.000 1.325 108 Y HN 0.206 nan 8.280 nan 0.000 0.457 120 K N 0.800 121.180 120.400 -0.033 0.000 2.968 120 K HA 0.627 4.952 4.320 0.007 0.000 0.249 120 K C -0.025 176.557 176.600 -0.030 0.000 1.062 120 K CA 0.766 57.035 56.287 -0.031 0.000 1.215 120 K CB -1.030 31.456 32.500 -0.025 0.000 1.097 120 K HN 0.659 nan 8.250 nan 0.000 0.462 121 V N 0.258 120.152 119.914 -0.034 0.000 2.715 121 V HA 0.344 4.468 4.120 0.007 0.000 0.310 121 V C 0.970 177.045 176.094 -0.032 0.000 1.054 121 V CA -0.597 61.682 62.300 -0.035 0.000 0.928 121 V CB 1.829 33.626 31.823 -0.043 0.000 1.007 121 V HN 0.657 nan 8.190 nan 0.000 0.437 122 Q N 1.336 121.120 119.800 -0.025 0.000 2.404 122 Q HA 0.224 4.568 4.340 0.007 0.000 0.262 122 Q C 0.070 176.064 176.000 -0.011 0.000 0.846 122 Q CA 0.405 56.197 55.803 -0.018 0.000 0.978 122 Q CB 1.269 30.001 28.738 -0.010 0.000 1.156 122 Q HN 0.823 nan 8.270 nan 0.000 0.548 123 T N 0.822 115.368 114.554 -0.014 0.000 2.893 123 T HA 0.525 4.879 4.350 0.007 0.000 0.291 123 T C -1.527 173.148 174.700 -0.041 0.000 1.028 123 T CA -0.537 61.559 62.100 -0.008 0.000 0.995 123 T CB 1.952 70.825 68.868 0.009 0.000 1.051 123 T HN 0.101 nan 8.240 nan 0.000 0.470 124 L N 1.810 123.007 121.223 -0.042 0.000 2.334 124 L HA 0.850 5.194 4.340 0.007 0.000 0.276 124 L C 0.156 176.926 176.870 -0.167 0.000 1.014 124 L CA 0.078 54.837 54.840 -0.134 0.000 0.815 124 L CB 1.493 43.496 42.059 -0.094 0.000 1.268 124 L HN 0.868 nan 8.230 nan 0.000 0.428 125 G N 2.423 111.004 108.800 -0.365 0.000 2.612 125 G HA2 0.608 4.572 3.960 0.007 0.000 0.298 125 G HA3 0.608 4.572 3.960 0.007 0.000 0.298 125 G C -1.731 172.803 174.900 -0.610 0.000 1.336 125 G CA -0.289 44.643 45.100 -0.281 0.000 0.953 125 G HN 0.302 nan 8.290 nan 0.000 0.482 126 F N 1.217 121.171 119.950 0.008 0.000 2.686 126 F HA 0.419 4.950 4.527 0.007 0.000 0.365 126 F C 0.830 176.743 175.800 0.188 0.000 1.196 126 F CA -0.906 57.101 58.000 0.012 0.000 1.198 126 F CB 1.380 40.360 39.000 -0.033 0.000 1.454 126 F HN 0.338 nan 8.300 nan 0.000 0.539 127 R N 1.325 121.982 120.500 0.262 0.000 2.486 127 R HA 0.170 4.514 4.340 0.007 0.000 0.304 127 R C 1.343 177.759 176.300 0.193 0.000 0.913 127 R CA 1.785 58.008 56.100 0.205 0.000 1.124 127 R CB 0.001 30.398 30.300 0.161 0.000 0.891 127 R HN 0.981 nan 8.270 nan 0.000 0.410 128 G N 3.070 111.926 108.800 0.093 0.000 2.284 128 G HA2 -0.401 3.563 3.960 0.007 0.000 0.247 128 G HA3 -0.401 3.563 3.960 0.007 0.000 0.247 128 G C 0.785 175.701 174.900 0.027 0.000 1.012 128 G CA 0.512 45.612 45.100 -0.001 0.000 0.618 128 G HN 0.757 nan 8.290 nan 0.000 0.521 129 E N 0.823 121.119 120.200 0.160 0.000 2.033 129 E HA -0.093 4.261 4.350 0.007 0.000 0.199 129 E C 2.892 179.543 176.600 0.086 0.000 1.011 129 E CA 2.157 58.656 56.400 0.165 0.000 0.815 129 E CB -0.412 29.463 29.700 0.290 0.000 0.755 129 E HN 0.942 nan 8.360 nan 0.000 0.451 130 A N 1.276 124.149 122.820 0.087 0.000 1.859 130 A HA -0.209 4.116 4.320 0.007 0.000 0.217 130 A C 2.316 179.902 177.584 0.004 0.000 1.198 130 A CA 1.669 53.733 52.037 0.045 0.000 0.629 130 A CB -0.916 18.114 19.000 0.050 0.000 0.830 130 A HN 0.361 nan 8.150 nan 0.000 0.446 131 L N 0.353 121.567 121.223 -0.016 0.000 2.083 131 L HA -0.178 4.166 4.340 0.007 0.000 0.209 131 L C 3.014 179.845 176.870 -0.066 0.000 1.083 131 L CA 1.714 56.513 54.840 -0.068 0.000 0.752 131 L CB -0.554 41.435 42.059 -0.116 0.000 0.899 131 L HN 0.672 nan 8.230 nan 0.000 0.433 132 S N -1.780 113.902 115.700 -0.031 0.000 2.428 132 S HA -0.106 4.368 4.470 0.007 0.000 0.230 132 S C 2.025 176.678 174.600 0.087 0.000 1.014 132 S CA 1.114 59.329 58.200 0.024 0.000 0.957 132 S CB -0.128 63.083 63.200 0.019 0.000 0.784 132 S HN 0.283 nan 8.310 nan 0.000 0.499 133 S N 1.798 117.519 115.700 0.035 0.000 2.387 133 S HA 0.231 4.706 4.470 0.007 0.000 0.226 133 S C 1.715 176.290 174.600 -0.042 0.000 1.026 133 S CA 0.833 59.026 58.200 -0.011 0.000 0.972 133 S CB -0.449 62.747 63.200 -0.007 0.000 0.814 133 S HN 0.441 nan 8.310 nan 0.000 0.477 134 L N 0.310 121.509 121.223 -0.040 0.000 2.217 134 L HA -0.083 4.261 4.340 0.007 0.000 0.211 134 L C 2.332 179.181 176.870 -0.036 0.000 1.107 134 L CA 0.599 55.401 54.840 -0.064 0.000 0.783 134 L CB -0.434 41.584 42.059 -0.068 0.000 0.919 134 L HN 0.417 nan 8.230 nan 0.000 0.442 135 C N -0.244 119.056 119.300 0.002 0.000 2.450 135 C HA -0.038 4.426 4.460 0.007 0.000 0.279 135 C C 2.795 177.837 174.990 0.086 0.000 1.335 135 C CA 0.750 59.805 59.018 0.062 0.000 1.749 135 C CB -1.166 26.629 27.740 0.092 0.000 1.963 135 C HN 0.682 nan 8.230 nan 0.000 0.501 136 G N 1.390 110.217 108.800 0.044 0.000 2.524 136 G HA2 -0.171 3.793 3.960 0.007 0.000 0.215 136 G HA3 -0.171 3.793 3.960 0.007 0.000 0.215 136 G C 1.187 176.027 174.900 -0.100 0.000 1.239 136 G CA 1.107 46.163 45.100 -0.073 0.000 0.798 136 G HN 0.655 nan 8.290 nan 0.000 0.557 137 I N -1.276 119.215 120.570 -0.131 0.000 3.686 137 I HA 0.621 4.795 4.170 0.007 0.000 0.308 137 I C 0.486 176.480 176.117 -0.205 0.000 1.254 137 I CA 0.132 61.334 61.300 -0.163 0.000 1.175 137 I CB -0.335 37.639 38.000 -0.043 0.000 1.009 137 I HN 0.274 nan 8.210 nan 0.000 0.459 138 A N 0.843 123.611 122.820 -0.086 0.000 2.467 138 A HA 0.585 4.909 4.320 0.007 0.000 0.301 138 A C -1.359 176.295 177.584 0.118 0.000 1.126 138 A CA -0.941 51.114 52.037 0.029 0.000 0.632 138 A CB 0.940 19.897 19.000 -0.070 0.000 1.331 138 A HN 0.189 nan 8.150 nan 0.000 0.482 139 K N 0.344 120.815 120.400 0.119 0.000 2.339 139 K HA 0.551 4.875 4.320 0.007 0.000 0.264 139 K C -1.586 175.051 176.600 0.061 0.000 0.986 139 K CA -0.459 55.888 56.287 0.099 0.000 0.866 139 K CB 1.706 34.255 32.500 0.082 0.000 1.103 139 K HN 0.481 nan 8.250 nan 0.000 0.441 140 L N 2.084 123.351 121.223 0.074 0.000 2.307 140 L HA 0.386 4.730 4.340 0.007 0.000 0.284 140 L C -0.880 176.053 176.870 0.105 0.000 1.023 140 L CA 0.196 55.070 54.840 0.057 0.000 0.810 140 L CB 1.714 43.782 42.059 0.015 0.000 1.231 140 L HN 0.479 nan 8.230 nan 0.000 0.423 141 S N 3.137 118.875 115.700 0.063 0.000 2.568 141 S HA 0.884 5.358 4.470 0.007 0.000 0.293 141 S C -1.210 173.416 174.600 0.043 0.000 1.089 141 S CA -0.665 57.572 58.200 0.062 0.000 0.945 141 S CB 2.166 65.377 63.200 0.019 0.000 1.077 141 S HN 0.404 nan 8.310 nan 0.000 0.485 142 V N 2.508 122.446 119.914 0.041 0.000 2.777 142 V HA 0.487 4.611 4.120 0.007 0.000 0.306 142 V C -1.249 174.827 176.094 -0.030 0.000 1.112 142 V CA -0.443 61.862 62.300 0.010 0.000 0.917 142 V CB 1.737 33.584 31.823 0.039 0.000 1.018 142 V HN 0.842 nan 8.190 nan 0.000 0.426 143 I N 3.802 124.353 120.570 -0.031 0.000 2.437 143 I HA 0.519 4.693 4.170 0.007 0.000 0.279 143 I C -0.094 176.010 176.117 -0.021 0.000 1.028 143 I CA 0.091 61.370 61.300 -0.036 0.000 1.142 143 I CB 1.828 39.809 38.000 -0.033 0.000 1.266 143 I HN 0.683 nan 8.210 nan 0.000 0.461 144 T N 3.187 117.733 114.554 -0.012 0.000 2.864 144 T HA 0.741 5.095 4.350 0.007 0.000 0.289 144 T C -0.956 173.782 174.700 0.062 0.000 1.082 144 T CA -0.385 61.731 62.100 0.027 0.000 1.009 144 T CB 2.195 71.098 68.868 0.058 0.000 1.234 144 T HN 0.573 nan 8.240 nan 0.000 0.526 145 T N 0.009 114.604 114.554 0.069 0.000 3.401 145 T HA 0.352 4.706 4.350 0.007 0.000 0.405 145 T C 0.514 175.239 174.700 0.041 0.000 1.688 145 T CA 0.228 62.368 62.100 0.068 0.000 1.143 145 T CB 0.550 69.443 68.868 0.042 0.000 1.526 145 T HN 0.830 nan 8.240 nan 0.000 0.472 146 T N 0.416 114.989 114.554 0.032 0.000 3.040 146 T HA 0.371 4.726 4.350 0.007 0.000 0.250 146 T C 0.481 175.182 174.700 0.002 0.000 1.058 146 T CA -0.066 62.041 62.100 0.011 0.000 0.988 146 T CB 0.197 69.064 68.868 -0.002 0.000 0.993 146 T HN 0.426 nan 8.240 nan 0.000 0.519 147 S N 3.566 119.270 115.700 0.006 0.000 2.524 147 S HA 0.446 4.921 4.470 0.007 0.000 0.227 147 S C -2.727 171.875 174.600 0.003 0.000 1.304 147 S CA -1.042 57.159 58.200 0.000 0.000 1.185 147 S CB 1.783 64.980 63.200 -0.004 0.000 1.104 147 S HN 0.311 nan 8.310 nan 0.000 0.475 148 P HA 0.362 nan 4.420 nan 0.000 0.274 148 P C -2.458 174.841 177.300 -0.002 0.000 1.256 148 P CA -1.209 61.891 63.100 -0.000 0.000 0.795 148 P CB 0.082 31.780 31.700 -0.003 0.000 1.038 149 P HA 0.270 nan 4.420 nan 0.000 0.231 149 P C -0.260 177.039 177.300 -0.002 0.000 1.833 149 P CA 0.122 63.220 63.100 -0.004 0.000 1.023 149 P CB 0.305 32.002 31.700 -0.006 0.000 1.643 150 K N 0.882 121.283 120.400 0.002 0.000 2.270 150 K HA 0.708 5.032 4.320 0.007 0.000 0.255 150 K C -1.387 175.221 176.600 0.014 0.000 0.936 150 K CA -0.651 55.639 56.287 0.005 0.000 0.809 150 K CB 1.958 34.462 32.500 0.006 0.000 1.131 150 K HN 0.042 nan 8.250 nan 0.000 0.427 151 A N 3.071 125.899 122.820 0.013 0.000 2.566 151 A HA 0.507 4.832 4.320 0.007 0.000 0.292 151 A C -1.700 175.896 177.584 0.019 0.000 1.112 151 A CA -0.894 51.157 52.037 0.022 0.000 0.707 151 A CB 1.396 20.401 19.000 0.008 0.000 1.302 151 A HN 0.771 nan 8.150 nan 0.000 0.409 152 D N 0.961 121.377 120.400 0.027 0.000 2.248 152 D HA 0.383 5.027 4.640 0.007 0.000 0.246 152 D C -0.808 175.442 176.300 -0.083 0.000 1.027 152 D CA -0.164 53.825 54.000 -0.017 0.000 0.853 152 D CB 2.014 42.821 40.800 0.012 0.000 1.243 152 D HN 0.492 nan 8.370 nan 0.000 0.462 153 K N 2.825 123.168 120.400 -0.096 0.000 2.339 153 K HA 0.422 4.746 4.320 0.007 0.000 0.264 153 K C -0.971 175.542 176.600 -0.145 0.000 0.986 153 K CA -0.522 55.706 56.287 -0.099 0.000 0.866 153 K CB 0.757 33.218 32.500 -0.065 0.000 1.103 153 K HN 0.352 nan 8.250 nan 0.000 0.441 154 L N 3.122 124.248 121.223 -0.161 0.000 2.344 154 L HA 0.457 4.801 4.340 0.007 0.000 0.272 154 L C -0.166 176.618 176.870 -0.143 0.000 1.035 154 L CA -0.784 53.922 54.840 -0.222 0.000 0.807 154 L CB 1.619 43.532 42.059 -0.243 0.000 1.237 154 L HN 0.585 nan 8.230 nan 0.000 0.442 155 E N 2.077 122.110 120.200 -0.278 0.000 2.260 155 E HA 0.380 4.734 4.350 0.007 0.000 0.266 155 E C -1.686 174.742 176.600 -0.287 0.000 0.887 155 E CA -0.497 55.816 56.400 -0.144 0.000 0.777 155 E CB 2.378 32.020 29.700 -0.096 0.000 1.205 155 E HN 0.272 nan 8.360 nan 0.000 0.414 156 Y N 0.828 121.129 120.300 0.001 0.000 2.468 156 Y HA 0.231 4.785 4.550 0.006 0.000 0.342 156 Y C 0.647 176.580 175.900 0.056 0.000 1.021 156 Y CA -0.944 57.174 58.100 0.031 0.000 1.079 156 Y CB 1.248 39.723 38.460 0.024 0.000 1.226 156 Y HN 0.423 nan 8.280 nan 0.000 0.460 157 D N 0.007 120.539 120.400 0.220 0.000 2.529 157 D HA 0.170 4.814 4.640 0.007 0.000 0.273 157 D C 1.135 177.547 176.300 0.187 0.000 1.197 157 D CA -0.762 53.338 54.000 0.167 0.000 1.070 157 D CB 0.463 41.340 40.800 0.128 0.000 1.134 157 D HN 0.650 nan 8.370 nan 0.000 0.590 158 M N -0.347 119.354 119.600 0.168 0.000 2.446 158 M HA -0.092 4.392 4.480 0.007 0.000 0.263 158 M C 0.870 177.317 176.300 0.244 0.000 1.066 158 M CA 1.514 56.930 55.300 0.194 0.000 1.087 158 M CB -0.205 32.505 32.600 0.183 0.000 1.406 158 M HN 0.301 nan 8.290 nan 0.000 0.459 159 V N -3.393 116.618 119.914 0.161 0.000 3.565 159 V HA 0.610 4.734 4.120 0.007 0.000 0.260 159 V C 1.476 177.605 176.094 0.058 0.000 1.231 159 V CA 0.642 62.964 62.300 0.037 0.000 1.100 159 V CB -0.179 31.641 31.823 -0.006 0.000 0.807 159 V HN 0.684 nan 8.190 nan 0.000 0.454 160 G N -0.068 108.840 108.800 0.180 0.000 2.253 160 G HA2 -0.230 3.734 3.960 0.007 0.000 0.209 160 G HA3 -0.230 3.734 3.960 0.007 0.000 0.209 160 G C 0.254 175.372 174.900 0.362 0.000 0.997 160 G CA 0.195 45.447 45.100 0.254 0.000 0.640 160 G HN 0.900 nan 8.290 nan 0.000 0.496 161 H N 1.941 121.104 119.070 0.156 0.000 3.070 161 H HA 0.263 4.823 4.556 0.007 0.000 0.313 161 H C 0.836 176.179 175.328 0.025 0.000 0.997 161 H CA 0.396 56.503 56.048 0.099 0.000 1.438 161 H CB 0.107 29.900 29.762 0.052 0.000 1.455 161 H HN 0.338 nan 8.280 nan 0.000 0.575 162 I N 4.793 125.148 120.570 -0.358 0.000 2.710 162 I HA -0.152 4.022 4.170 0.007 0.000 0.286 162 I C 1.298 177.281 176.117 -0.223 0.000 1.181 162 I CA 0.562 61.571 61.300 -0.486 0.000 1.430 162 I CB 0.817 38.532 38.000 -0.474 0.000 1.367 162 I HN 0.661 nan 8.210 nan 0.000 0.577 163 T N 2.500 116.952 114.554 -0.171 0.000 2.955 163 T HA 0.059 4.413 4.350 0.007 0.000 0.251 163 T C 0.157 174.818 174.700 -0.064 0.000 1.002 163 T CA 0.104 62.197 62.100 -0.012 0.000 0.970 163 T CB 0.281 69.162 68.868 0.021 0.000 1.091 163 T HN 0.643 nan 8.240 nan 0.000 0.495 164 S N 1.201 116.816 115.700 -0.142 0.000 2.562 164 S HA 0.521 4.995 4.470 0.007 0.000 0.274 164 S C -1.774 172.732 174.600 -0.156 0.000 1.160 164 S CA -0.795 57.336 58.200 -0.114 0.000 0.933 164 S CB 1.485 64.636 63.200 -0.081 0.000 1.100 164 S HN 0.137 nan 8.310 nan 0.000 0.468 165 K N 3.880 124.208 120.400 -0.119 0.000 2.646 165 K HA 0.387 4.712 4.320 0.007 0.000 0.210 165 K C -0.479 176.078 176.600 -0.072 0.000 1.020 165 K CA -0.360 55.854 56.287 -0.122 0.000 1.040 165 K CB 0.651 33.085 32.500 -0.110 0.000 1.253 165 K HN 0.829 nan 8.250 nan 0.000 0.532 166 T N -0.789 113.723 114.554 -0.069 0.000 2.944 166 T HA 0.400 4.754 4.350 0.007 0.000 0.284 166 T C 0.235 174.913 174.700 -0.037 0.000 1.010 166 T CA -0.572 61.502 62.100 -0.044 0.000 1.025 166 T CB 1.688 70.531 68.868 -0.041 0.000 1.079 166 T HN 0.171 nan 8.240 nan 0.000 0.516 167 T N 1.967 116.507 114.554 -0.023 0.000 2.875 167 T HA 0.693 5.047 4.350 0.007 0.000 0.284 167 T C -0.077 174.613 174.700 -0.017 0.000 0.995 167 T CA -0.408 61.683 62.100 -0.015 0.000 1.060 167 T CB 1.280 70.144 68.868 -0.007 0.000 0.967 167 T HN 0.892 nan 8.240 nan 0.000 0.476 168 T N 0.796 115.342 114.554 -0.014 0.000 2.606 168 T HA 0.696 5.051 4.350 0.007 0.000 0.289 168 T C -1.036 173.658 174.700 -0.010 0.000 1.113 168 T CA -0.879 61.212 62.100 -0.016 0.000 1.106 168 T CB 1.169 70.023 68.868 -0.022 0.000 1.611 168 T HN 0.728 nan 8.240 nan 0.000 0.471 169 S N -0.055 115.638 115.700 -0.013 0.000 2.570 169 S HA 0.918 5.392 4.470 0.007 0.000 0.270 169 S C -1.340 173.253 174.600 -0.013 0.000 1.149 169 S CA -1.108 57.086 58.200 -0.009 0.000 0.837 169 S CB 2.711 65.905 63.200 -0.010 0.000 1.124 169 S HN 1.213 nan 8.310 nan 0.000 0.465 170 R N 0.171 120.665 120.500 -0.010 0.000 2.829 170 R HA 0.438 4.782 4.340 0.007 0.000 0.283 170 R C -1.649 174.645 176.300 -0.010 0.000 1.013 170 R CA -0.973 55.119 56.100 -0.013 0.000 0.848 170 R CB -0.159 30.131 30.300 -0.016 0.000 1.291 170 R HN 0.519 nan 8.270 nan 0.000 0.496 171 N N 0.242 118.935 118.700 -0.013 0.000 2.288 171 N HA 0.135 4.879 4.740 0.007 0.000 0.237 171 N C -0.367 175.138 175.510 -0.009 0.000 1.311 171 N CA 0.456 53.499 53.050 -0.011 0.000 0.909 171 N CB 0.338 38.817 38.487 -0.014 0.000 1.167 171 N HN 0.670 nan 8.380 nan 0.000 0.476 172 K N 0.163 120.558 120.400 -0.009 0.000 2.484 172 K HA 0.452 4.776 4.320 0.007 0.000 0.280 172 K C 0.778 177.372 176.600 -0.010 0.000 1.013 172 K CA 0.308 56.591 56.287 -0.006 0.000 1.029 172 K CB -0.661 31.834 32.500 -0.008 0.000 0.902 172 K HN 0.875 nan 8.250 nan 0.000 0.481 173 G N 0.009 108.806 108.800 -0.005 0.000 2.340 173 G HA2 0.415 4.379 3.960 0.007 0.000 0.282 173 G HA3 0.415 4.379 3.960 0.007 0.000 0.282 173 G C -0.657 174.239 174.900 -0.006 0.000 1.312 173 G CA -0.040 45.053 45.100 -0.012 0.000 0.942 173 G HN 1.121 nan 8.290 nan 0.000 0.495 174 T N 0.223 114.767 114.554 -0.017 0.000 2.933 174 T HA 0.691 5.045 4.350 0.007 0.000 0.305 174 T C -0.904 173.778 174.700 -0.030 0.000 1.092 174 T CA -0.318 61.773 62.100 -0.015 0.000 1.008 174 T CB 1.996 70.859 68.868 -0.008 0.000 1.102 174 T HN 0.710 nan 8.240 nan 0.000 0.469 175 T N 2.448 116.984 114.554 -0.030 0.000 2.833 175 T HA 0.530 4.884 4.350 0.007 0.000 0.297 175 T C -0.320 174.358 174.700 -0.036 0.000 1.015 175 T CA -0.480 61.597 62.100 -0.038 0.000 0.963 175 T CB 0.825 69.670 68.868 -0.039 0.000 0.955 175 T HN 0.385 nan 8.240 nan 0.000 0.449 176 V N 4.761 124.649 119.914 -0.044 0.000 2.398 176 V HA 0.523 4.648 4.120 0.007 0.000 0.286 176 V C -0.459 175.607 176.094 -0.046 0.000 1.026 176 V CA -0.908 61.367 62.300 -0.042 0.000 0.868 176 V CB 1.504 33.297 31.823 -0.049 0.000 0.982 176 V HN 0.620 nan 8.190 nan 0.000 0.443 177 L N 6.726 127.929 121.223 -0.033 0.000 2.298 177 L HA 0.627 4.971 4.340 0.007 0.000 0.284 177 L C -0.447 176.409 176.870 -0.022 0.000 1.013 177 L CA -0.042 54.779 54.840 -0.032 0.000 0.824 177 L CB 1.631 43.677 42.059 -0.023 0.000 1.221 177 L HN 0.445 nan 8.230 nan 0.000 0.418 178 V N 4.344 124.239 119.914 -0.031 0.000 2.370 178 V HA 0.671 4.796 4.120 0.007 0.000 0.279 178 V C 0.110 176.203 176.094 -0.001 0.000 1.029 178 V CA -0.245 62.039 62.300 -0.026 0.000 0.870 178 V CB 1.382 33.174 31.823 -0.051 0.000 0.984 178 V HN 0.870 nan 8.190 nan 0.000 0.451 179 S N 3.355 119.065 115.700 0.017 0.000 2.568 179 S HA 0.557 5.031 4.470 0.007 0.000 0.293 179 S C -0.362 174.283 174.600 0.074 0.000 1.089 179 S CA -0.447 57.779 58.200 0.043 0.000 0.945 179 S CB 1.560 64.781 63.200 0.035 0.000 1.077 179 S HN 0.794 nan 8.310 nan 0.000 0.485 180 Q N 0.712 120.574 119.800 0.103 0.000 2.439 180 Q HA -0.187 4.157 4.340 0.007 0.000 0.325 180 Q C -0.674 175.420 176.000 0.156 0.000 1.372 180 Q CA 0.443 56.343 55.803 0.162 0.000 0.909 180 Q CB -1.451 27.391 28.738 0.174 0.000 1.167 180 Q HN 0.597 nan 8.270 nan 0.000 0.418 181 L N 0.393 121.650 121.223 0.057 0.000 2.615 181 L HA 0.049 4.393 4.340 0.007 0.000 0.271 181 L C 0.034 176.815 176.870 -0.149 0.000 1.183 181 L CA 1.155 55.852 54.840 -0.240 0.000 0.933 181 L CB -0.403 41.415 42.059 -0.401 0.000 1.199 181 L HN 0.489 nan 8.230 nan 0.000 0.487 182 F N 2.963 122.903 119.950 -0.016 0.000 2.795 182 F HA -0.297 4.233 4.527 0.005 0.000 0.297 182 F C 1.467 177.247 175.800 -0.034 0.000 0.699 182 F CA 1.138 59.105 58.000 -0.055 0.000 1.384 182 F CB -2.588 36.410 39.000 -0.003 0.000 1.672 182 F HN 0.876 nan 8.300 nan 0.000 0.345 183 H N 1.171 120.354 119.070 0.190 0.000 2.357 183 H HA -0.157 4.402 4.556 0.006 0.000 0.296 183 H C 1.336 176.736 175.328 0.120 0.000 1.108 183 H CA 2.307 58.440 56.048 0.142 0.000 1.273 183 H CB -0.732 29.086 29.762 0.093 0.000 1.367 183 H HN 0.452 nan 8.280 nan 0.000 0.498 184 N N 0.512 119.004 118.700 -0.346 0.000 2.346 184 N HA 0.097 4.841 4.740 0.007 0.000 0.225 184 N C -0.535 174.968 175.510 -0.013 0.000 1.144 184 N CA 0.044 53.066 53.050 -0.046 0.000 0.837 184 N CB 0.063 38.479 38.487 -0.119 0.000 1.069 184 N HN 0.481 nan 8.380 nan 0.000 0.487 185 L N -0.389 120.853 121.223 0.032 0.000 2.551 185 L HA 0.372 4.716 4.340 0.007 0.000 0.248 185 L C -1.812 175.084 176.870 0.044 0.000 1.509 185 L CA -1.684 53.172 54.840 0.026 0.000 0.842 185 L CB 1.749 43.815 42.059 0.011 0.000 1.087 185 L HN -0.084 nan 8.230 nan 0.000 0.512 186 P HA -0.262 nan 4.420 nan 0.000 0.214 186 P C 1.854 179.178 177.300 0.040 0.000 1.164 186 P CA 1.453 64.589 63.100 0.061 0.000 0.942 186 P CB 0.308 32.037 31.700 0.048 0.000 0.791 187 V N -0.313 119.607 119.914 0.010 0.000 2.225 187 V HA -0.353 3.771 4.120 0.007 0.000 0.252 187 V C 2.556 178.641 176.094 -0.016 0.000 1.055 187 V CA 2.715 65.011 62.300 -0.007 0.000 1.032 187 V CB -1.242 30.564 31.823 -0.029 0.000 0.655 187 V HN 0.080 nan 8.190 nan 0.000 0.458 188 R N -0.634 119.819 120.500 -0.077 0.000 2.091 188 R HA -0.221 4.123 4.340 0.007 0.000 0.238 188 R C 2.517 178.803 176.300 -0.023 0.000 1.136 188 R CA 1.799 57.808 56.100 -0.152 0.000 0.959 188 R CB -0.469 29.577 30.300 -0.423 0.000 0.856 188 R HN 0.560 nan 8.270 nan 0.000 0.437 189 Q N 0.724 120.560 119.800 0.061 0.000 2.096 189 Q HA -0.253 4.092 4.340 0.007 0.000 0.208 189 Q C 2.153 178.300 176.000 0.246 0.000 0.993 189 Q CA 2.970 58.923 55.803 0.250 0.000 0.862 189 Q CB -0.251 28.618 28.738 0.220 0.000 0.915 189 Q HN 0.472 nan 8.270 nan 0.000 0.416 190 K N 0.699 121.186 120.400 0.144 0.000 2.062 190 K HA -0.073 4.251 4.320 0.007 0.000 0.205 190 K C 1.888 178.565 176.600 0.128 0.000 1.051 190 K CA 1.333 57.691 56.287 0.119 0.000 0.941 190 K CB -0.592 31.953 32.500 0.075 0.000 0.719 190 K HN 0.247 nan 8.250 nan 0.000 0.440 191 E N -0.171 120.095 120.200 0.110 0.000 2.049 191 E HA -0.156 4.198 4.350 0.007 0.000 0.198 191 E C 1.838 178.562 176.600 0.206 0.000 1.007 191 E CA 1.334 57.797 56.400 0.105 0.000 0.809 191 E CB -0.543 29.185 29.700 0.047 0.000 0.749 191 E HN 0.539 nan 8.360 nan 0.000 0.450 192 F N 1.655 121.656 119.950 0.086 0.000 2.027 192 F HA -0.268 4.268 4.527 0.014 0.000 0.297 192 F C 2.636 178.581 175.800 0.241 0.000 1.129 192 F CA 2.208 60.315 58.000 0.178 0.000 1.195 192 F CB -1.183 37.976 39.000 0.266 0.000 0.960 192 F HN 0.063 nan 8.300 nan 0.000 0.485 193 S N -0.212 115.529 115.700 0.068 0.000 2.493 193 S HA -0.075 4.399 4.470 0.007 0.000 0.243 193 S C 1.849 176.567 174.600 0.198 0.000 0.991 193 S CA 1.886 60.088 58.200 0.002 0.000 0.957 193 S CB -1.065 62.141 63.200 0.010 0.000 0.756 193 S HN 0.586 nan 8.310 nan 0.000 0.521 194 K N 0.517 121.002 120.400 0.142 0.000 2.358 194 K HA 0.396 4.720 4.320 0.007 0.000 0.200 194 K C 1.092 177.680 176.600 -0.021 0.000 1.030 194 K CA 0.883 57.212 56.287 0.071 0.000 1.097 194 K CB -0.374 32.157 32.500 0.053 0.000 0.862 194 K HN 0.663 nan 8.250 nan 0.000 0.534 195 T N -2.721 111.836 114.554 0.005 0.000 3.567 195 T HA 0.142 4.496 4.350 0.007 0.000 0.314 195 T C 1.272 175.956 174.700 -0.027 0.000 0.942 195 T CA 0.284 62.345 62.100 -0.065 0.000 0.997 195 T CB -1.368 67.517 68.868 0.029 0.000 1.205 195 T HN 0.393 nan 8.240 nan 0.000 0.518 196 F N 1.975 121.947 119.950 0.036 0.000 2.250 196 F HA 0.186 4.712 4.527 -0.001 0.000 0.301 196 F C 1.916 177.750 175.800 0.057 0.000 1.077 196 F CA 0.767 58.795 58.000 0.045 0.000 1.348 196 F CB -0.335 38.555 39.000 -0.183 0.000 1.040 196 F HN 0.168 nan 8.300 nan 0.000 0.509 197 K N 1.181 121.259 120.400 -0.538 0.000 1.973 197 K HA -0.203 4.121 4.320 0.007 0.000 0.212 197 K C 2.670 179.241 176.600 -0.048 0.000 1.047 197 K CA 2.100 58.211 56.287 -0.294 0.000 0.937 197 K CB -0.425 31.801 32.500 -0.456 0.000 0.721 197 K HN 0.327 nan 8.250 nan 0.000 0.440 198 R N 1.116 121.570 120.500 -0.076 0.000 2.120 198 R HA -0.156 4.188 4.340 0.007 0.000 0.234 198 R C 2.023 178.354 176.300 0.051 0.000 1.123 198 R CA 2.004 58.093 56.100 -0.019 0.000 0.975 198 R CB -1.295 28.982 30.300 -0.040 0.000 0.866 198 R HN 0.460 nan 8.270 nan 0.000 0.446 199 Q N -1.104 118.773 119.800 0.128 0.000 2.172 199 Q HA 0.041 4.385 4.340 0.007 0.000 0.200 199 Q C 1.722 177.864 176.000 0.237 0.000 0.964 199 Q CA 1.701 57.635 55.803 0.217 0.000 0.855 199 Q CB -0.410 28.567 28.738 0.397 0.000 0.918 199 Q HN 0.651 nan 8.270 nan 0.000 0.444 200 F N -0.354 119.660 119.950 0.108 0.000 2.187 200 F HA -0.034 4.500 4.527 0.012 0.000 0.295 200 F C 1.948 177.735 175.800 -0.021 0.000 1.091 200 F CA 1.609 59.624 58.000 0.025 0.000 1.308 200 F CB -0.394 38.565 39.000 -0.069 0.000 1.030 200 F HN 0.001 nan 8.300 nan 0.000 0.487 201 T N 0.553 115.148 114.554 0.069 0.000 2.746 201 T HA -0.233 4.121 4.350 0.007 0.000 0.267 201 T C 2.050 176.715 174.700 -0.059 0.000 1.039 201 T CA 1.692 63.790 62.100 -0.004 0.000 1.142 201 T CB -0.303 68.581 68.868 0.025 0.000 0.866 201 T HN 0.212 nan 8.240 nan 0.000 0.444 202 K N 0.139 120.519 120.400 -0.033 0.000 2.097 202 K HA -0.122 4.202 4.320 0.007 0.000 0.206 202 K C 2.649 179.225 176.600 -0.040 0.000 1.049 202 K CA 1.379 57.647 56.287 -0.032 0.000 0.933 202 K CB -0.478 32.018 32.500 -0.006 0.000 0.717 202 K HN 0.388 nan 8.250 nan 0.000 0.442 203 C N 0.661 119.911 119.300 -0.083 0.000 2.466 203 C HA -0.020 4.445 4.460 0.007 0.000 0.278 203 C C 2.533 177.445 174.990 -0.130 0.000 1.288 203 C CA 0.434 59.404 59.018 -0.081 0.000 1.722 203 C CB -0.929 26.753 27.740 -0.096 0.000 2.017 203 C HN 0.645 nan 8.230 nan 0.000 0.488 204 L N 1.265 122.293 121.223 -0.324 0.000 2.046 204 L HA -0.065 4.279 4.340 0.007 0.000 0.208 204 L C 2.531 179.394 176.870 -0.012 0.000 1.077 204 L CA 2.665 57.370 54.840 -0.224 0.000 0.747 204 L CB -1.229 40.664 42.059 -0.278 0.000 0.896 204 L HN 0.345 nan 8.230 nan 0.000 0.432 205 T N -1.246 113.327 114.554 0.032 0.000 2.803 205 T HA -0.163 4.191 4.350 0.007 0.000 0.269 205 T C 1.964 176.799 174.700 0.225 0.000 1.052 205 T CA 1.556 63.757 62.100 0.167 0.000 1.136 205 T CB -0.328 68.577 68.868 0.060 0.000 0.864 205 T HN 0.215 nan 8.240 nan 0.000 0.467 206 V N 1.038 121.024 119.914 0.121 0.000 2.453 206 V HA -0.057 4.067 4.120 0.007 0.000 0.247 206 V C 2.313 178.524 176.094 0.196 0.000 1.048 206 V CA 1.234 63.615 62.300 0.136 0.000 1.049 206 V CB -0.437 31.467 31.823 0.135 0.000 0.672 206 V HN 0.497 nan 8.190 nan 0.000 0.457 207 I N -0.311 120.358 120.570 0.165 0.000 2.315 207 I HA -0.261 3.914 4.170 0.007 0.000 0.248 207 I C 2.611 178.693 176.117 -0.057 0.000 1.117 207 I CA 1.340 62.703 61.300 0.104 0.000 1.404 207 I CB -0.348 37.701 38.000 0.082 0.000 1.071 207 I HN 0.394 nan 8.210 nan 0.000 0.419 208 Q N 0.496 120.286 119.800 -0.017 0.000 2.170 208 Q HA -0.133 4.211 4.340 0.007 0.000 0.203 208 Q C 2.354 178.231 176.000 -0.204 0.000 0.976 208 Q CA 1.499 57.226 55.803 -0.127 0.000 0.858 208 Q CB -0.396 28.332 28.738 -0.018 0.000 0.907 208 Q HN 0.633 nan 8.270 nan 0.000 0.433 209 G N 0.119 108.892 108.800 -0.045 0.000 2.421 209 G HA2 -0.257 3.707 3.960 0.007 0.000 0.216 209 G HA3 -0.257 3.707 3.960 0.007 0.000 0.216 209 G C 0.927 175.829 174.900 0.004 0.000 1.171 209 G CA 0.629 45.681 45.100 -0.080 0.000 0.775 209 G HN 0.249 nan 8.290 nan 0.000 0.543 210 Y N 1.330 121.580 120.300 -0.083 0.000 2.114 210 Y HA 0.010 4.564 4.550 0.006 0.000 0.284 210 Y C 3.218 178.878 175.900 -0.400 0.000 1.143 210 Y CA 0.977 58.964 58.100 -0.189 0.000 1.135 210 Y CB -0.650 37.605 38.460 -0.342 0.000 0.980 210 Y HN 0.257 nan 8.280 nan 0.000 0.499 211 A N 0.208 122.700 122.820 -0.546 0.000 1.917 211 A HA -0.222 4.102 4.320 0.007 0.000 0.219 211 A C 2.275 179.756 177.584 -0.172 0.000 1.182 211 A CA 2.154 53.889 52.037 -0.503 0.000 0.633 211 A CB -1.146 17.589 19.000 -0.441 0.000 0.819 211 A HN 0.510 nan 8.150 nan 0.000 0.448 212 I N -1.426 119.038 120.570 -0.177 0.000 2.252 212 I HA -0.178 3.996 4.170 0.007 0.000 0.245 212 I C 2.297 178.326 176.117 -0.148 0.000 1.102 212 I CA 1.226 62.436 61.300 -0.150 0.000 1.385 212 I CB -0.139 37.771 38.000 -0.150 0.000 1.064 212 I HN 0.354 nan 8.210 nan 0.000 0.414 213 I N 0.433 120.887 120.570 -0.192 0.000 2.716 213 I HA -0.041 4.133 4.170 0.007 0.000 0.259 213 I C 0.957 177.007 176.117 -0.111 0.000 1.172 213 I CA 0.948 62.064 61.300 -0.306 0.000 1.478 213 I CB -0.265 37.310 38.000 -0.709 0.000 1.104 213 I HN 0.102 nan 8.210 nan 0.000 0.439 214 N N 1.589 120.298 118.700 0.016 0.000 2.895 214 N HA 0.154 4.899 4.740 0.007 0.000 0.277 214 N C 1.231 176.794 175.510 0.088 0.000 1.185 214 N CA 0.579 53.694 53.050 0.108 0.000 1.106 214 N CB 0.917 39.574 38.487 0.283 0.000 1.422 214 N HN 0.321 nan 8.380 nan 0.000 0.521 215 A N 1.453 124.291 122.820 0.029 0.000 2.024 215 A HA -0.126 4.198 4.320 0.007 0.000 0.220 215 A C 2.025 179.630 177.584 0.034 0.000 1.164 215 A CA 1.691 53.741 52.037 0.021 0.000 0.643 215 A CB -0.030 18.970 19.000 -0.001 0.000 0.806 215 A HN 0.549 nan 8.150 nan 0.000 0.451 216 A N -1.031 121.813 122.820 0.040 0.000 2.208 216 A HA 0.418 4.742 4.320 0.007 0.000 0.209 216 A C 0.762 178.361 177.584 0.026 0.000 1.161 216 A CA 0.181 52.235 52.037 0.028 0.000 0.782 216 A CB -0.241 18.771 19.000 0.021 0.000 0.816 216 A HN 0.447 nan 8.150 nan 0.000 0.477 217 I N -0.386 120.218 120.570 0.057 0.000 2.493 217 I HA 0.258 4.432 4.170 0.007 0.000 0.298 217 I C -0.048 176.097 176.117 0.046 0.000 0.998 217 I CA -0.801 60.507 61.300 0.013 0.000 1.137 217 I CB 2.025 40.012 38.000 -0.022 0.000 1.310 217 I HN 0.057 nan 8.210 nan 0.000 0.445 218 K N 5.939 126.316 120.400 -0.037 0.000 2.264 218 K HA 0.423 4.748 4.320 0.007 0.000 0.277 218 K C -1.528 175.044 176.600 -0.047 0.000 1.067 218 K CA -0.234 56.056 56.287 0.005 0.000 0.900 218 K CB 0.602 33.095 32.500 -0.011 0.000 1.124 218 K HN 0.340 nan 8.250 nan 0.000 0.469 219 F N 2.013 121.958 119.950 -0.010 0.000 2.397 219 F HA 0.346 4.877 4.527 0.006 0.000 0.331 219 F C 0.322 176.112 175.800 -0.017 0.000 1.090 219 F CA 0.094 58.091 58.000 -0.005 0.000 1.065 219 F CB 1.986 40.983 39.000 -0.004 0.000 1.184 219 F HN 0.648 nan 8.300 nan 0.000 0.499 220 S N 1.857 117.676 115.700 0.199 0.000 2.543 220 S HA 0.811 5.285 4.470 0.007 0.000 0.271 220 S C -1.842 172.829 174.600 0.118 0.000 1.148 220 S CA -0.728 57.513 58.200 0.068 0.000 0.914 220 S CB 1.311 64.558 63.200 0.079 0.000 1.096 220 S HN 0.397 nan 8.310 nan 0.000 0.471 221 V N 2.931 122.826 119.914 -0.032 0.000 2.709 221 V HA 0.744 4.868 4.120 0.007 0.000 0.308 221 V C -1.388 174.739 176.094 0.056 0.000 1.062 221 V CA -0.460 61.937 62.300 0.162 0.000 0.901 221 V CB 1.494 33.465 31.823 0.246 0.000 1.003 221 V HN 0.968 nan 8.190 nan 0.000 0.425 222 W N 2.010 123.460 121.300 0.251 0.000 2.962 222 W HA 0.679 5.342 4.660 0.005 0.000 0.341 222 W C -0.374 176.325 176.519 0.299 0.000 1.155 222 W CA -0.850 56.626 57.345 0.217 0.000 1.165 222 W CB 1.457 30.990 29.460 0.121 0.000 1.435 222 W HN 0.560 nan 8.180 nan 0.000 0.546 223 N N 1.046 120.007 118.700 0.435 0.000 2.346 223 N HA 0.582 5.327 4.740 0.007 0.000 0.289 223 N C -1.759 173.786 175.510 0.058 0.000 1.027 223 N CA -0.360 52.809 53.050 0.199 0.000 0.864 223 N CB 1.221 39.675 38.487 -0.054 0.000 1.370 223 N HN 0.454 nan 8.380 nan 0.000 0.481 224 I N 2.685 123.247 120.570 -0.013 0.000 2.321 224 I HA 0.251 4.425 4.170 0.007 0.000 0.291 224 I C 0.578 176.603 176.117 -0.154 0.000 0.998 224 I CA -0.787 60.481 61.300 -0.054 0.000 1.227 224 I CB 1.464 39.438 38.000 -0.043 0.000 1.368 224 I HN 0.608 nan 8.210 nan 0.000 0.466 225 T N 3.159 117.626 114.554 -0.145 0.000 2.898 225 T HA 0.154 4.508 4.350 0.007 0.000 0.301 225 T C -1.795 172.826 174.700 -0.131 0.000 1.049 225 T CA -1.337 60.657 62.100 -0.176 0.000 1.095 225 T CB 0.793 69.595 68.868 -0.111 0.000 0.976 225 T HN 0.338 nan 8.240 nan 0.000 0.539 226 P HA -0.089 nan 4.420 nan 0.000 0.216 226 P C 1.346 178.605 177.300 -0.069 0.000 1.150 226 P CA 1.221 64.261 63.100 -0.099 0.000 0.843 226 P CB 0.084 31.725 31.700 -0.099 0.000 0.787 227 K N -2.202 118.162 120.400 -0.060 0.000 2.365 227 K HA 0.081 4.405 4.320 0.007 0.000 0.199 227 K C 1.504 178.081 176.600 -0.038 0.000 1.045 227 K CA 1.140 57.402 56.287 -0.042 0.000 0.962 227 K CB -0.123 32.358 32.500 -0.031 0.000 0.759 227 K HN 0.260 nan 8.250 nan 0.000 0.469 228 G N 0.390 109.162 108.800 -0.045 0.000 3.876 228 G HA2 -0.157 3.808 3.960 0.007 0.000 0.203 228 G HA3 -0.157 3.808 3.960 0.007 0.000 0.203 228 G C -0.437 174.443 174.900 -0.033 0.000 1.162 228 G CA -0.600 44.477 45.100 -0.038 0.000 0.903 228 G HN 0.067 nan 8.290 nan 0.000 0.390 229 K N 1.694 122.082 120.400 -0.020 0.000 2.087 229 K HA 0.699 5.023 4.320 0.007 0.000 0.255 229 K C 0.040 176.650 176.600 0.017 0.000 0.988 229 K CA -0.571 55.715 56.287 -0.003 0.000 0.915 229 K CB 0.952 33.462 32.500 0.016 0.000 1.043 229 K HN 0.168 nan 8.250 nan 0.000 0.457 230 K N 2.175 122.602 120.400 0.044 0.000 2.218 230 K HA 0.234 4.558 4.320 0.007 0.000 0.276 230 K C -0.714 176.035 176.600 0.248 0.000 1.022 230 K CA -0.343 56.021 56.287 0.130 0.000 0.946 230 K CB 0.523 33.057 32.500 0.057 0.000 1.000 230 K HN 0.525 nan 8.250 nan 0.000 0.468 231 N N 3.107 121.994 118.700 0.312 0.000 2.399 231 N HA 0.163 4.907 4.740 0.007 0.000 0.284 231 N C -1.254 174.412 175.510 0.260 0.000 1.025 231 N CA -0.691 52.510 53.050 0.252 0.000 0.885 231 N CB 1.438 40.013 38.487 0.147 0.000 1.339 231 N HN 0.289 nan 8.380 nan 0.000 0.487 232 L N 3.214 124.462 121.223 0.041 0.000 2.433 232 L HA 0.297 4.641 4.340 0.007 0.000 0.275 232 L C 0.845 177.613 176.870 -0.170 0.000 1.128 232 L CA 0.547 55.145 54.840 -0.404 0.000 0.875 232 L CB 0.003 41.718 42.059 -0.573 0.000 1.171 232 L HN 0.616 nan 8.230 nan 0.000 0.463 233 I N 4.664 125.163 120.570 -0.120 0.000 3.339 233 I HA 0.146 4.320 4.170 0.007 0.000 0.285 233 I C 0.116 176.204 176.117 -0.049 0.000 1.201 233 I CA 0.196 61.503 61.300 0.011 0.000 1.434 233 I CB 0.322 38.428 38.000 0.177 0.000 1.152 233 I HN 0.440 nan 8.210 nan 0.000 0.443 234 L N -0.239 120.915 121.223 -0.115 0.000 2.472 234 L HA 0.563 4.907 4.340 0.007 0.000 0.260 234 L C -1.194 175.587 176.870 -0.149 0.000 0.963 234 L CA -0.219 54.551 54.840 -0.117 0.000 0.829 234 L CB 2.269 44.290 42.059 -0.063 0.000 1.348 234 L HN -0.158 nan 8.230 nan 0.000 0.408 235 S N 1.890 117.513 115.700 -0.128 0.000 2.603 235 S HA 0.758 5.232 4.470 0.007 0.000 0.274 235 S C -1.007 173.559 174.600 -0.057 0.000 1.168 235 S CA -0.058 58.083 58.200 -0.097 0.000 0.963 235 S CB 1.563 64.674 63.200 -0.148 0.000 1.078 235 S HN 0.822 nan 8.310 nan 0.000 0.477 236 T N 2.063 116.617 114.554 -0.000 0.000 2.893 236 T HA 0.721 5.076 4.350 0.007 0.000 0.291 236 T C -0.371 174.339 174.700 0.017 0.000 1.028 236 T CA -0.803 61.300 62.100 0.004 0.000 0.995 236 T CB 1.421 70.312 68.868 0.039 0.000 1.051 236 T HN 0.531 nan 8.240 nan 0.000 0.470 237 M N 2.467 122.069 119.600 0.002 0.000 2.274 237 M HA 0.450 4.935 4.480 0.007 0.000 0.344 237 M C 0.439 176.747 176.300 0.014 0.000 1.161 237 M CA -0.816 54.487 55.300 0.005 0.000 1.126 237 M CB 1.115 33.713 32.600 -0.004 0.000 1.522 237 M HN 0.834 nan 8.290 nan 0.000 0.461 238 R N 2.295 122.803 120.500 0.013 0.000 2.577 238 R HA 0.404 4.748 4.340 0.007 0.000 0.269 238 R C -0.448 175.857 176.300 0.009 0.000 1.084 238 R CA -0.446 55.663 56.100 0.016 0.000 1.163 238 R CB 0.286 30.590 30.300 0.007 0.000 1.100 238 R HN 0.789 nan 8.270 nan 0.000 0.547 239 N N -0.419 118.288 118.700 0.011 0.000 2.783 239 N HA -0.147 4.597 4.740 0.007 0.000 0.247 239 N C -1.442 174.069 175.510 0.002 0.000 1.089 239 N CA 1.257 54.311 53.050 0.006 0.000 0.690 239 N CB -1.253 37.235 38.487 0.003 0.000 0.991 239 N HN 0.658 nan 8.380 nan 0.000 0.552 240 S N -0.418 115.283 115.700 0.001 0.000 2.537 240 S HA 0.595 5.069 4.470 0.007 0.000 0.301 240 S C 0.567 175.158 174.600 -0.015 0.000 1.092 240 S CA -0.702 57.492 58.200 -0.009 0.000 1.048 240 S CB 2.155 65.345 63.200 -0.016 0.000 1.053 240 S HN 0.367 nan 8.310 nan 0.000 0.501 241 S N 2.258 117.949 115.700 -0.016 0.000 2.600 241 S HA 0.270 4.744 4.470 0.007 0.000 0.265 241 S C 1.365 175.944 174.600 -0.034 0.000 1.325 241 S CA -0.622 57.572 58.200 -0.009 0.000 1.002 241 S CB 0.089 63.297 63.200 0.014 0.000 0.921 241 S HN 0.687 nan 8.310 nan 0.000 0.554 242 M N 0.662 120.252 119.600 -0.017 0.000 2.082 242 M HA -0.176 4.308 4.480 0.007 0.000 0.258 242 M C 2.612 178.808 176.300 -0.174 0.000 1.069 242 M CA 2.012 57.272 55.300 -0.068 0.000 1.102 242 M CB -0.519 32.102 32.600 0.035 0.000 1.336 242 M HN 0.874 nan 8.290 nan 0.000 0.404 243 R N 0.810 121.227 120.500 -0.138 0.000 2.094 243 R HA -0.239 4.105 4.340 0.007 0.000 0.239 243 R C 2.181 178.349 176.300 -0.220 0.000 1.137 243 R CA 2.253 58.162 56.100 -0.319 0.000 0.943 243 R CB -0.295 29.916 30.300 -0.149 0.000 0.850 243 R HN 0.275 nan 8.270 nan 0.000 0.433 244 K N -0.128 120.200 120.400 -0.120 0.000 2.057 244 K HA -0.135 4.189 4.320 0.007 0.000 0.207 244 K C 1.758 178.293 176.600 -0.109 0.000 1.049 244 K CA 1.761 57.992 56.287 -0.094 0.000 0.931 244 K CB -0.052 32.415 32.500 -0.054 0.000 0.714 244 K HN 0.194 nan 8.250 nan 0.000 0.440 245 N N 0.990 119.618 118.700 -0.120 0.000 2.223 245 N HA -0.122 4.622 4.740 0.007 0.000 0.185 245 N C 1.739 177.148 175.510 -0.168 0.000 1.016 245 N CA 1.032 54.003 53.050 -0.131 0.000 0.863 245 N CB -0.134 38.280 38.487 -0.122 0.000 0.983 245 N HN 0.245 nan 8.380 nan 0.000 0.429 246 I N 0.237 120.677 120.570 -0.216 0.000 2.286 246 I HA -0.232 3.942 4.170 0.007 0.000 0.248 246 I C 2.047 178.141 176.117 -0.038 0.000 1.115 246 I CA 0.862 62.056 61.300 -0.176 0.000 1.392 246 I CB -0.056 37.675 38.000 -0.449 0.000 1.065 246 I HN 0.031 nan 8.210 nan 0.000 0.418 247 S N -0.159 115.487 115.700 -0.090 0.000 2.368 247 S HA -0.138 4.337 4.470 0.007 0.000 0.224 247 S C 2.207 176.781 174.600 -0.042 0.000 1.029 247 S CA 1.494 59.670 58.200 -0.041 0.000 0.988 247 S CB -0.095 63.071 63.200 -0.057 0.000 0.838 247 S HN 0.382 nan 8.310 nan 0.000 0.462 248 S N 1.196 116.848 115.700 -0.080 0.000 2.356 248 S HA -0.071 4.403 4.470 0.007 0.000 0.223 248 S C 2.013 176.530 174.600 -0.139 0.000 1.032 248 S CA 1.204 59.350 58.200 -0.091 0.000 1.005 248 S CB -0.410 62.737 63.200 -0.088 0.000 0.867 248 S HN 0.322 nan 8.310 nan 0.000 0.449 249 V N 0.370 120.143 119.914 -0.235 0.000 2.427 249 V HA -0.071 4.053 4.120 0.007 0.000 0.248 249 V C 1.650 177.422 176.094 -0.537 0.000 1.051 249 V CA 1.637 63.669 62.300 -0.447 0.000 1.048 249 V CB -0.618 30.782 31.823 -0.705 0.000 0.666 249 V HN 0.421 nan 8.190 nan 0.000 0.456 250 F N -0.498 119.441 119.950 -0.019 0.000 2.694 250 F HA 0.581 5.111 4.527 0.006 0.000 0.292 250 F C 1.321 177.121 175.800 -0.001 0.000 1.121 250 F CA 0.574 58.579 58.000 0.009 0.000 1.352 250 F CB 0.113 39.133 39.000 0.032 0.000 1.107 250 F HN 0.270 nan 8.300 nan 0.000 0.597 251 G N 0.110 108.983 108.800 0.121 0.000 2.422 251 G HA2 0.120 4.084 3.960 0.007 0.000 0.607 251 G HA3 0.120 4.084 3.960 0.007 0.000 0.607 251 G C 0.776 175.709 174.900 0.055 0.000 1.270 251 G CA -0.314 44.827 45.100 0.070 0.000 0.992 251 G HN 0.363 nan 8.290 nan 0.000 0.499 252 A N -0.815 122.026 122.820 0.036 0.000 1.958 252 A HA 0.186 4.511 4.320 0.007 0.000 0.221 252 A C 2.556 180.156 177.584 0.025 0.000 1.178 252 A CA 2.963 55.014 52.037 0.023 0.000 0.642 252 A CB -0.800 18.212 19.000 0.020 0.000 0.816 252 A HN 2.392 nan 8.150 nan 0.000 0.453 253 G N -1.570 107.254 108.800 0.040 0.000 3.314 253 G HA2 0.344 4.308 3.960 0.007 0.000 0.238 253 G HA3 0.344 4.308 3.960 0.007 0.000 0.238 253 G C 1.064 175.984 174.900 0.033 0.000 1.184 253 G CA 0.850 45.969 45.100 0.032 0.000 0.806 253 G HN 0.639 nan 8.290 nan 0.000 0.536 254 G N 0.776 109.609 108.800 0.055 0.000 2.408 254 G HA2 -0.135 3.830 3.960 0.007 0.000 0.217 254 G HA3 -0.135 3.830 3.960 0.007 0.000 0.217 254 G C 1.490 176.373 174.900 -0.030 0.000 1.150 254 G CA 0.307 45.444 45.100 0.061 0.000 0.776 254 G HN 0.368 nan 8.290 nan 0.000 0.542 255 M N 0.603 120.168 119.600 -0.059 0.000 2.568 255 M HA 0.207 4.691 4.480 0.007 0.000 0.226 255 M C 0.949 177.233 176.300 -0.027 0.000 1.148 255 M CA -0.221 55.017 55.300 -0.102 0.000 1.007 255 M CB -0.372 32.150 32.600 -0.130 0.000 1.651 255 M HN 0.107 nan 8.290 nan 0.000 0.488 256 R N 0.686 121.186 120.500 0.001 0.000 2.473 256 R HA 0.149 4.493 4.340 0.007 0.000 0.315 256 R C 1.099 177.429 176.300 0.051 0.000 0.972 256 R CA 1.146 57.260 56.100 0.023 0.000 1.047 256 R CB -0.016 30.294 30.300 0.017 0.000 0.932 256 R HN 0.588 nan 8.270 nan 0.000 0.411 257 G N 3.865 112.703 108.800 0.063 0.000 2.180 257 G HA2 -0.302 3.662 3.960 0.007 0.000 0.263 257 G HA3 -0.302 3.662 3.960 0.007 0.000 0.263 257 G C 0.080 175.068 174.900 0.146 0.000 0.989 257 G CA 0.434 45.592 45.100 0.096 0.000 0.692 257 G HN 0.505 nan 8.290 nan 0.000 0.526 258 L N 0.114 121.424 121.223 0.144 0.000 2.334 258 L HA 0.630 4.974 4.340 0.007 0.000 0.277 258 L C 0.397 177.433 176.870 0.276 0.000 1.075 258 L CA -0.598 54.377 54.840 0.226 0.000 0.804 258 L CB 1.078 43.245 42.059 0.179 0.000 1.174 258 L HN 0.070 nan 8.230 nan 0.000 0.438 259 E N 1.662 122.068 120.200 0.343 0.000 2.359 259 E HA 0.355 4.710 4.350 0.007 0.000 0.266 259 E C -1.071 175.683 176.600 0.256 0.000 0.920 259 E CA -0.798 55.779 56.400 0.295 0.000 0.788 259 E CB 2.256 32.087 29.700 0.219 0.000 1.279 259 E HN 0.501 nan 8.360 nan 0.000 0.438 260 E N 0.330 120.576 120.200 0.076 0.000 2.390 260 E HA 0.273 4.627 4.350 0.007 0.000 0.261 260 E C -0.718 175.827 176.600 -0.091 0.000 1.076 260 E CA -0.157 56.102 56.400 -0.236 0.000 0.905 260 E CB 1.064 30.647 29.700 -0.196 0.000 0.984 260 E HN 0.019 nan 8.360 nan 0.000 0.427 261 V N 2.350 122.123 119.914 -0.234 0.000 2.525 261 V HA 0.206 4.330 4.120 0.007 0.000 0.299 261 V C -1.063 174.934 176.094 -0.162 0.000 1.034 261 V CA -0.664 61.500 62.300 -0.228 0.000 0.863 261 V CB 1.878 33.498 31.823 -0.339 0.000 0.999 261 V HN 0.636 nan 8.190 nan 0.000 0.423 262 D N 4.870 125.216 120.400 -0.089 0.000 2.364 262 D HA 0.534 5.178 4.640 0.007 0.000 0.251 262 D C -1.017 175.267 176.300 -0.026 0.000 1.282 262 D CA -0.004 53.963 54.000 -0.056 0.000 0.927 262 D CB 0.706 41.482 40.800 -0.039 0.000 1.267 262 D HN 0.390 nan 8.370 nan 0.000 0.531 263 L N 1.345 122.551 121.223 -0.029 0.000 2.323 263 L HA 0.735 5.079 4.340 0.007 0.000 0.265 263 L C -0.502 176.373 176.870 0.009 0.000 1.012 263 L CA -1.343 53.494 54.840 -0.004 0.000 0.820 263 L CB 2.408 44.463 42.059 -0.008 0.000 1.334 263 L HN -0.044 nan 8.230 nan 0.000 0.427 264 V N 2.747 122.670 119.914 0.015 0.000 2.531 264 V HA 0.439 4.563 4.120 0.007 0.000 0.301 264 V C -0.337 175.765 176.094 0.013 0.000 1.034 264 V CA -0.438 61.869 62.300 0.011 0.000 0.865 264 V CB 1.920 33.746 31.823 0.005 0.000 0.995 264 V HN 0.464 nan 8.190 nan 0.000 0.424 265 L N 3.978 125.203 121.223 0.004 0.000 2.280 265 L HA 0.545 4.889 4.340 0.007 0.000 0.287 265 L C -0.368 176.460 176.870 -0.070 0.000 1.023 265 L CA -0.328 54.504 54.840 -0.013 0.000 0.819 265 L CB 1.547 43.607 42.059 0.002 0.000 1.212 265 L HN 0.571 nan 8.230 nan 0.000 0.420 266 D N 4.464 124.825 120.400 -0.064 0.000 2.359 266 D HA 0.254 4.898 4.640 0.007 0.000 0.230 266 D C 0.207 176.426 176.300 -0.134 0.000 1.118 266 D CA -0.144 53.808 54.000 -0.080 0.000 0.844 266 D CB 1.566 42.346 40.800 -0.034 0.000 1.059 266 D HN 0.453 nan 8.370 nan 0.000 0.493 267 L N 3.824 124.891 121.223 -0.261 0.000 2.857 267 L HA 0.141 4.485 4.340 0.007 0.000 0.249 267 L C 1.955 178.759 176.870 -0.109 0.000 1.172 267 L CA -0.358 54.282 54.840 -0.332 0.000 0.980 267 L CB 0.016 41.514 42.059 -0.935 0.000 1.299 267 L HN 0.282 nan 8.230 nan 0.000 0.535 268 N N 1.736 120.428 118.700 -0.014 0.000 2.069 268 N HA -0.151 4.593 4.740 0.007 0.000 0.196 268 N C -0.888 174.664 175.510 0.070 0.000 1.024 268 N CA 1.623 54.716 53.050 0.072 0.000 0.869 268 N CB -0.947 37.568 38.487 0.048 0.000 1.035 268 N HN 0.350 nan 8.380 nan 0.000 0.434 269 P HA 0.146 nan 4.420 nan 0.000 0.249 269 P C -0.175 177.151 177.300 0.043 0.000 1.583 269 P CA 0.241 63.364 63.100 0.038 0.000 0.988 269 P CB -0.863 30.851 31.700 0.023 0.000 1.530 270 F N -1.275 118.713 119.950 0.064 0.000 2.764 270 F HA 0.564 5.096 4.527 0.007 0.000 0.310 270 F C 0.922 176.797 175.800 0.125 0.000 1.124 270 F CA -0.628 57.416 58.000 0.073 0.000 1.252 270 F CB -0.367 38.657 39.000 0.041 0.000 1.010 270 F HN 0.052 nan 8.300 nan 0.000 0.518 271 K N 0.794 121.271 120.400 0.127 0.000 2.266 271 K HA 0.617 4.941 4.320 0.007 0.000 0.274 271 K C -0.533 176.106 176.600 0.066 0.000 1.090 271 K CA 0.123 56.479 56.287 0.116 0.000 0.925 271 K CB -0.633 31.935 32.500 0.113 0.000 1.225 271 K HN 1.327 nan 8.250 nan 0.000 0.458 272 N N 1.733 120.467 118.700 0.057 0.000 2.405 272 N HA 0.710 5.454 4.740 0.007 0.000 0.299 272 N C 0.030 175.557 175.510 0.027 0.000 1.075 272 N CA -0.336 52.737 53.050 0.038 0.000 0.884 272 N CB 0.395 38.904 38.487 0.037 0.000 1.194 272 N HN 0.688 nan 8.380 nan 0.000 0.491 273 R N -1.678 118.833 120.500 0.019 0.000 2.658 273 R HA 0.140 4.485 4.340 0.007 0.000 0.314 273 R C -0.182 176.122 176.300 0.006 0.000 0.984 273 R CA 0.833 56.941 56.100 0.012 0.000 0.654 273 R CB -2.607 27.700 30.300 0.012 0.000 1.784 273 R HN 1.580 nan 8.270 nan 0.000 0.441 288 D N 0.199 120.631 120.400 0.054 0.000 2.494 288 D HA 0.312 4.956 4.640 0.007 0.000 0.217 288 D C -0.060 176.329 176.300 0.148 0.000 1.153 288 D CA -0.441 53.608 54.000 0.082 0.000 0.954 288 D CB 0.143 40.975 40.800 0.053 0.000 1.034 288 D HN 0.377 nan 8.370 nan 0.000 0.518 289 Y N 4.094 124.396 120.300 0.003 0.000 2.623 289 Y HA 0.263 4.817 4.550 0.007 0.000 0.341 289 Y C -0.427 175.475 175.900 0.004 0.000 1.292 289 Y CA -0.513 57.589 58.100 0.002 0.000 1.840 289 Y CB -0.625 37.837 38.460 0.005 0.000 1.865 289 Y HN 0.169 nan 8.280 nan 0.000 0.440 290 K N 4.091 124.595 120.400 0.173 0.000 2.203 290 K HA 0.610 4.934 4.320 0.007 0.000 0.251 290 K C -1.046 175.584 176.600 0.049 0.000 0.944 290 K CA -0.838 55.468 56.287 0.032 0.000 0.829 290 K CB 2.111 34.629 32.500 0.030 0.000 1.125 290 K HN 0.313 nan 8.250 nan 0.000 0.430 291 I N 3.482 124.045 120.570 -0.013 0.000 2.410 291 I HA 0.293 4.468 4.170 0.007 0.000 0.286 291 I C -0.337 175.779 176.117 -0.001 0.000 1.009 291 I CA -1.016 60.286 61.300 0.003 0.000 1.111 291 I CB 1.335 39.317 38.000 -0.029 0.000 1.262 291 I HN 0.300 nan 8.210 nan 0.000 0.443 292 R N 6.021 126.523 120.500 0.004 0.000 2.210 292 R HA 0.370 4.714 4.340 0.007 0.000 0.338 292 R C -0.731 175.566 176.300 -0.005 0.000 1.062 292 R CA -0.601 55.499 56.100 -0.000 0.000 0.902 292 R CB 1.004 31.303 30.300 -0.001 0.000 1.050 292 R HN 0.297 nan 8.270 nan 0.000 0.461 293 V N 4.968 124.882 119.914 0.000 0.000 2.318 293 V HA 0.262 4.386 4.120 0.007 0.000 0.271 293 V C 0.249 176.334 176.094 -0.016 0.000 1.030 293 V CA -0.418 61.884 62.300 0.003 0.000 0.844 293 V CB 0.716 32.571 31.823 0.054 0.000 1.015 293 V HN 0.535 nan 8.190 nan 0.000 0.460 294 K N 3.284 123.671 120.400 -0.022 0.000 2.316 294 K HA 0.882 5.206 4.320 0.007 0.000 0.251 294 K C 0.306 176.878 176.600 -0.046 0.000 0.934 294 K CA -0.360 55.894 56.287 -0.055 0.000 0.802 294 K CB 2.531 34.998 32.500 -0.056 0.000 1.171 294 K HN 0.827 nan 8.250 nan 0.000 0.426 295 G N 1.103 109.830 108.800 -0.123 0.000 2.455 295 G HA2 0.114 4.078 3.960 0.007 0.000 0.223 295 G HA3 0.114 4.078 3.960 0.007 0.000 0.223 295 G C -2.115 172.618 174.900 -0.277 0.000 1.226 295 G CA -0.682 44.373 45.100 -0.075 0.000 0.948 295 G HN 0.387 nan 8.290 nan 0.000 0.478 296 Y N -0.845 119.557 120.300 0.169 0.000 2.576 296 Y HA 0.877 5.431 4.550 0.007 0.000 0.346 296 Y C 0.143 176.197 175.900 0.257 0.000 1.018 296 Y CA -0.743 57.470 58.100 0.188 0.000 1.050 296 Y CB 2.541 41.105 38.460 0.173 0.000 1.280 296 Y HN 0.654 nan 8.280 nan 0.000 0.474 297 I N -0.011 120.789 120.570 0.383 0.000 2.882 297 I HA 0.306 4.480 4.170 0.007 0.000 0.298 297 I C -1.110 175.212 176.117 0.342 0.000 1.462 297 I CA -0.398 61.084 61.300 0.302 0.000 1.000 297 I CB 1.945 40.042 38.000 0.162 0.000 1.340 297 I HN 0.604 nan 8.210 nan 0.000 0.462 298 S N 4.618 120.508 115.700 0.316 0.000 2.576 298 S HA 0.250 4.724 4.470 0.007 0.000 0.276 298 S C -0.556 174.339 174.600 0.492 0.000 1.339 298 S CA -0.656 57.738 58.200 0.324 0.000 1.039 298 S CB 0.936 64.255 63.200 0.199 0.000 0.902 298 S HN 0.526 nan 8.310 nan 0.000 0.516 299 Q N 1.464 121.490 119.800 0.377 0.000 2.317 299 Q HA 0.292 4.636 4.340 0.007 0.000 0.229 299 Q C 0.174 176.329 176.000 0.259 0.000 0.984 299 Q CA -0.792 55.224 55.803 0.355 0.000 0.911 299 Q CB 0.198 29.050 28.738 0.191 0.000 1.217 299 Q HN 0.672 nan 8.270 nan 0.000 0.501 300 N N -0.232 118.456 118.700 -0.021 0.000 2.467 300 N HA -0.020 4.724 4.740 0.007 0.000 0.184 300 N C -0.356 175.079 175.510 -0.125 0.000 1.106 300 N CA 0.028 52.875 53.050 -0.339 0.000 0.892 300 N CB 0.094 38.136 38.487 -0.741 0.000 0.969 300 N HN 0.343 nan 8.380 nan 0.000 0.454 301 S N 0.711 116.405 115.700 -0.010 0.000 2.566 301 S HA 0.006 4.480 4.470 0.007 0.000 0.280 301 S C 0.029 174.690 174.600 0.101 0.000 1.343 301 S CA -0.655 57.577 58.200 0.053 0.000 1.036 301 S CB 0.091 63.331 63.200 0.066 0.000 0.866 301 S HN 0.333 nan 8.310 nan 0.000 0.526 302 F N 1.988 121.939 119.950 0.002 0.000 2.629 302 F HA 0.339 4.870 4.527 0.007 0.000 0.369 302 F C 1.557 177.378 175.800 0.036 0.000 1.125 302 F CA 1.140 59.149 58.000 0.014 0.000 1.330 302 F CB -0.328 38.676 39.000 0.006 0.000 1.071 302 F HN 0.814 nan 8.300 nan 0.000 0.595 303 G N 3.111 111.404 108.800 -0.844 0.000 2.228 303 G HA2 -0.373 3.591 3.960 0.007 0.000 0.270 303 G HA3 -0.373 3.591 3.960 0.007 0.000 0.270 303 G C 0.911 175.701 174.900 -0.184 0.000 0.976 303 G CA 0.419 45.185 45.100 -0.555 0.000 0.636 303 G HN 0.872 nan 8.290 nan 0.000 0.542 304 C N 1.598 120.859 119.300 -0.066 0.000 2.551 304 C HA 0.564 5.028 4.460 0.007 0.000 0.284 304 C C 1.893 176.929 174.990 0.077 0.000 1.329 304 C CA 0.093 59.132 59.018 0.034 0.000 1.683 304 C CB -1.396 26.395 27.740 0.086 0.000 1.730 304 C HN 0.888 nan 8.230 nan 0.000 0.591 305 G N -0.199 108.625 108.800 0.041 0.000 3.175 305 G HA2 0.632 4.596 3.960 0.007 0.000 0.255 305 G HA3 0.632 4.596 3.960 0.007 0.000 0.255 305 G C -0.821 174.071 174.900 -0.013 0.000 1.352 305 G CA -0.488 44.633 45.100 0.035 0.000 1.037 305 G HN 0.146 nan 8.290 nan 0.000 0.556 306 R N -0.043 120.449 120.500 -0.014 0.000 2.732 306 R HA 0.333 4.677 4.340 0.007 0.000 0.278 306 R C 0.196 176.552 176.300 0.093 0.000 0.976 306 R CA -0.963 55.138 56.100 0.003 0.000 0.963 306 R CB 1.373 31.652 30.300 -0.036 0.000 1.150 306 R HN 0.477 nan 8.270 nan 0.000 0.478 307 N N 0.230 118.976 118.700 0.076 0.000 2.459 307 N HA -0.067 4.677 4.740 0.007 0.000 0.181 307 N C 0.250 175.905 175.510 0.241 0.000 1.046 307 N CA 0.691 53.831 53.050 0.151 0.000 0.904 307 N CB 0.243 38.771 38.487 0.068 0.000 0.964 307 N HN 0.600 nan 8.380 nan 0.000 0.444 308 S N -2.156 113.565 115.700 0.035 0.000 2.671 308 S HA 0.599 5.073 4.470 0.007 0.000 0.277 308 S C -0.034 174.308 174.600 -0.431 0.000 1.165 308 S CA -0.852 57.140 58.200 -0.346 0.000 0.822 308 S CB 1.563 64.602 63.200 -0.269 0.000 1.150 308 S HN 0.049 nan 8.310 nan 0.000 0.479 309 K N 0.575 120.582 120.400 -0.656 0.000 3.277 309 K HA 0.218 4.542 4.320 0.007 0.000 0.280 309 K C 0.445 176.839 176.600 -0.343 0.000 1.182 309 K CA 0.397 56.412 56.287 -0.453 0.000 1.219 309 K CB -1.674 30.543 32.500 -0.472 0.000 1.373 309 K HN 0.710 nan 8.250 nan 0.000 0.392 310 D N -1.054 119.179 120.400 -0.278 0.000 2.340 310 D HA -0.054 4.591 4.640 0.007 0.000 0.220 310 D C 0.327 176.473 176.300 -0.256 0.000 1.039 310 D CA 0.136 53.998 54.000 -0.231 0.000 0.866 310 D CB 0.272 40.984 40.800 -0.147 0.000 0.913 310 D HN 0.451 nan 8.370 nan 0.000 0.523 311 R N 0.515 120.827 120.500 -0.312 0.000 2.653 311 R HA 0.264 4.608 4.340 0.007 0.000 0.269 311 R C -0.678 175.322 176.300 -0.501 0.000 1.603 311 R CA -0.253 55.654 56.100 -0.322 0.000 1.671 311 R CB 0.917 31.078 30.300 -0.232 0.000 1.300 311 R HN 0.081 nan 8.270 nan 0.000 0.668 312 Q N 1.865 121.233 119.800 -0.721 0.000 2.394 312 Q HA 0.346 4.690 4.340 0.007 0.000 0.261 312 Q C -1.206 174.388 176.000 -0.676 0.000 1.023 312 Q CA -0.396 55.078 55.803 -0.548 0.000 0.720 312 Q CB 1.588 30.107 28.738 -0.364 0.000 1.241 312 Q HN 0.169 nan 8.270 nan 0.000 0.483 313 F N 2.334 122.068 119.950 -0.359 0.000 2.482 313 F HA 0.580 5.111 4.527 0.006 0.000 0.331 313 F C 0.105 175.735 175.800 -0.283 0.000 1.115 313 F CA -0.725 57.076 58.000 -0.332 0.000 0.955 313 F CB 1.369 40.223 39.000 -0.243 0.000 1.136 313 F HN 0.282 nan 8.300 nan 0.000 0.452 314 I N 3.328 123.752 120.570 -0.243 0.000 2.569 314 I HA 0.445 4.619 4.170 0.007 0.000 0.296 314 I C -1.311 174.601 176.117 -0.340 0.000 1.028 314 I CA -0.949 60.265 61.300 -0.143 0.000 1.082 314 I CB 2.225 40.185 38.000 -0.067 0.000 1.264 314 I HN 0.489 nan 8.210 nan 0.000 0.429 315 Y N 3.973 124.273 120.300 -0.000 0.000 2.545 315 Y HA 0.577 5.131 4.550 0.007 0.000 0.348 315 Y C -0.394 175.468 175.900 -0.063 0.000 1.002 315 Y CA -1.071 57.014 58.100 -0.024 0.000 1.039 315 Y CB 1.924 40.383 38.460 -0.002 0.000 1.271 315 Y HN 0.061 nan 8.280 nan 0.000 0.467 316 V N 2.984 122.953 119.914 0.091 0.000 2.376 316 V HA 0.300 4.425 4.120 0.007 0.000 0.287 316 V C -0.728 175.385 176.094 0.031 0.000 1.015 316 V CA -1.183 61.119 62.300 0.003 0.000 0.834 316 V CB 0.963 32.746 31.823 -0.067 0.000 1.001 316 V HN 0.906 nan 8.190 nan 0.000 0.428 317 N N 5.144 123.856 118.700 0.021 0.000 2.708 317 N HA -0.163 4.581 4.740 0.007 0.000 0.255 317 N C 0.612 176.142 175.510 0.033 0.000 1.046 317 N CA 0.857 53.918 53.050 0.018 0.000 0.715 317 N CB -0.575 37.919 38.487 0.012 0.000 0.895 317 N HN 0.865 nan 8.380 nan 0.000 0.545 318 K N -3.203 117.212 120.400 0.026 0.000 3.274 318 K HA -0.292 4.032 4.320 0.007 0.000 0.305 318 K C 0.357 177.006 176.600 0.081 0.000 1.225 318 K CA 1.240 57.525 56.287 -0.004 0.000 0.904 318 K CB -1.142 31.352 32.500 -0.011 0.000 1.227 318 K HN 0.752 nan 8.250 nan 0.000 0.453 319 R N 0.922 121.509 120.500 0.143 0.000 2.494 319 R HA 0.311 4.655 4.340 0.007 0.000 0.305 319 R C -2.754 173.653 176.300 0.179 0.000 0.959 319 R CA -1.995 54.202 56.100 0.161 0.000 0.864 319 R CB 1.706 32.068 30.300 0.104 0.000 1.159 319 R HN -0.281 nan 8.270 nan 0.000 0.446 320 P HA 0.012 nan 4.420 nan 0.000 0.268 320 P C -1.119 176.108 177.300 -0.122 0.000 1.205 320 P CA -0.208 62.806 63.100 -0.143 0.000 0.771 320 P CB 0.994 32.441 31.700 -0.421 0.000 0.858 321 V N -0.695 119.126 119.914 -0.154 0.000 3.216 321 V HA 0.517 4.641 4.120 0.007 0.000 0.302 321 V C -1.073 174.974 176.094 -0.078 0.000 1.286 321 V CA -1.018 61.236 62.300 -0.076 0.000 1.048 321 V CB 2.356 34.159 31.823 -0.034 0.000 1.081 321 V HN 0.320 nan 8.190 nan 0.000 0.442 322 E N 1.239 121.425 120.200 -0.024 0.000 2.109 322 E HA 0.438 4.792 4.350 0.007 0.000 0.278 322 E C -1.893 174.748 176.600 0.069 0.000 0.954 322 E CA -0.374 56.011 56.400 -0.025 0.000 0.779 322 E CB 1.888 31.564 29.700 -0.041 0.000 1.093 322 E HN 0.747 nan 8.360 nan 0.000 0.401 323 Y N 2.705 122.942 120.300 -0.105 0.000 2.477 323 Y HA 0.141 4.695 4.550 0.007 0.000 0.340 323 Y C 0.794 176.645 175.900 -0.081 0.000 0.987 323 Y CA -0.386 57.662 58.100 -0.086 0.000 1.127 323 Y CB 0.040 38.442 38.460 -0.096 0.000 1.139 323 Y HN 0.452 nan 8.280 nan 0.000 0.637 324 S N -0.399 115.183 115.700 -0.196 0.000 2.378 324 S HA -0.309 4.166 4.470 0.007 0.000 0.229 324 S C 2.155 176.623 174.600 -0.220 0.000 1.052 324 S CA 2.631 60.723 58.200 -0.181 0.000 1.084 324 S CB -0.454 62.656 63.200 -0.151 0.000 0.950 324 S HN 0.844 nan 8.310 nan 0.000 0.440 325 T N 0.640 114.970 114.554 -0.374 0.000 2.778 325 T HA -0.102 4.252 4.350 0.007 0.000 0.269 325 T C 1.642 176.225 174.700 -0.195 0.000 1.050 325 T CA 1.288 63.200 62.100 -0.313 0.000 1.137 325 T CB -0.457 68.165 68.868 -0.410 0.000 0.860 325 T HN 0.187 nan 8.240 nan 0.000 0.468 326 L N 0.326 121.410 121.223 -0.232 0.000 2.095 326 L HA 0.336 4.680 4.340 0.007 0.000 0.204 326 L C 2.459 179.409 176.870 0.134 0.000 1.080 326 L CA 1.190 56.074 54.840 0.074 0.000 0.759 326 L CB -0.611 41.623 42.059 0.292 0.000 0.914 326 L HN 0.271 nan 8.230 nan 0.000 0.439 327 L N -0.528 120.724 121.223 0.048 0.000 2.046 327 L HA -0.253 4.091 4.340 0.007 0.000 0.208 327 L C 2.583 179.493 176.870 0.068 0.000 1.077 327 L CA 1.544 56.412 54.840 0.047 0.000 0.747 327 L CB -0.627 41.408 42.059 -0.040 0.000 0.896 327 L HN 0.312 nan 8.230 nan 0.000 0.432 328 K N -0.263 120.154 120.400 0.029 0.000 2.074 328 K HA -0.281 4.043 4.320 0.007 0.000 0.209 328 K C 2.371 179.030 176.600 0.098 0.000 1.048 328 K CA 2.062 58.374 56.287 0.041 0.000 0.926 328 K CB -0.359 32.140 32.500 -0.001 0.000 0.713 328 K HN 0.382 nan 8.250 nan 0.000 0.444 329 C N 0.610 119.996 119.300 0.144 0.000 2.436 329 C HA -0.159 4.305 4.460 0.007 0.000 0.277 329 C C 2.879 177.998 174.990 0.216 0.000 1.241 329 C CA 1.115 60.255 59.018 0.203 0.000 1.721 329 C CB -1.156 26.793 27.740 0.348 0.000 2.043 329 C HN 0.769 nan 8.230 nan 0.000 0.472 330 C N 1.316 120.787 119.300 0.286 0.000 2.398 330 C HA -0.126 4.338 4.460 0.007 0.000 0.276 330 C C 2.541 177.670 174.990 0.232 0.000 1.222 330 C CA 1.539 60.717 59.018 0.266 0.000 1.746 330 C CB -1.754 26.142 27.740 0.260 0.000 2.039 330 C HN 0.708 nan 8.230 nan 0.000 0.470 331 N N 1.001 119.809 118.700 0.179 0.000 2.084 331 N HA -0.145 4.599 4.740 0.007 0.000 0.190 331 N C 1.782 177.403 175.510 0.184 0.000 1.030 331 N CA 1.859 55.017 53.050 0.181 0.000 0.849 331 N CB -0.701 37.889 38.487 0.171 0.000 1.012 331 N HN 0.768 nan 8.380 nan 0.000 0.423 332 E N 0.833 121.118 120.200 0.142 0.000 2.150 332 E HA -0.057 4.297 4.350 0.007 0.000 0.193 332 E C 1.945 178.610 176.600 0.107 0.000 0.985 332 E CA 0.817 57.278 56.400 0.103 0.000 0.814 332 E CB -0.401 29.342 29.700 0.071 0.000 0.752 332 E HN 0.002 nan 8.360 nan 0.000 0.466 333 V N 0.739 120.744 119.914 0.152 0.000 2.407 333 V HA -0.255 3.869 4.120 0.007 0.000 0.248 333 V C 2.106 178.344 176.094 0.240 0.000 1.055 333 V CA 1.902 64.311 62.300 0.182 0.000 1.049 333 V CB -0.710 31.245 31.823 0.221 0.000 0.662 333 V HN 0.323 nan 8.190 nan 0.000 0.455 334 Y N 0.960 121.319 120.300 0.099 0.000 2.200 334 Y HA -0.204 4.350 4.550 0.007 0.000 0.290 334 Y C 2.598 178.499 175.900 0.002 0.000 1.137 334 Y CA 2.139 60.243 58.100 0.007 0.000 1.163 334 Y CB -0.104 38.354 38.460 -0.003 0.000 0.988 334 Y HN 0.117 nan 8.280 nan 0.000 0.518 335 K N -0.713 119.773 120.400 0.143 0.000 2.218 335 K HA -0.192 4.132 4.320 0.007 0.000 0.205 335 K C 1.842 178.388 176.600 -0.091 0.000 1.046 335 K CA 1.758 58.050 56.287 0.008 0.000 0.933 335 K CB -0.233 32.269 32.500 0.003 0.000 0.728 335 K HN 0.280 nan 8.250 nan 0.000 0.454 336 T N 0.073 114.553 114.554 -0.124 0.000 2.849 336 T HA -0.111 4.243 4.350 0.007 0.000 0.270 336 T C 1.021 175.411 174.700 -0.517 0.000 1.066 336 T CA 1.345 63.248 62.100 -0.328 0.000 1.130 336 T CB -0.123 68.485 68.868 -0.433 0.000 0.864 336 T HN 0.216 nan 8.240 nan 0.000 0.481 337 F N -0.075 119.695 119.950 -0.300 0.000 2.602 337 F HA 0.381 4.912 4.527 0.007 0.000 0.284 337 F C 1.052 176.655 175.800 -0.329 0.000 1.111 337 F CA -0.416 57.383 58.000 -0.334 0.000 1.405 337 F CB 0.403 39.111 39.000 -0.486 0.000 1.121 337 F HN -0.013 nan 8.300 nan 0.000 0.603 338 N N 0.499 119.071 118.700 -0.213 0.000 2.397 338 N HA 0.117 4.861 4.740 0.007 0.000 0.291 338 N C -0.961 174.490 175.510 -0.098 0.000 1.065 338 N CA -0.140 52.810 53.050 -0.167 0.000 0.884 338 N CB 1.178 39.504 38.487 -0.270 0.000 1.551 338 N HN 0.113 nan 8.380 nan 0.000 0.487 339 N N 1.293 119.952 118.700 -0.067 0.000 2.204 339 N HA 0.055 4.799 4.740 0.007 0.000 0.219 339 N C 0.703 176.150 175.510 -0.106 0.000 1.151 339 N CA -0.070 52.927 53.050 -0.088 0.000 0.867 339 N CB 0.246 38.693 38.487 -0.068 0.000 1.043 339 N HN 0.226 nan 8.380 nan 0.000 0.516 340 V N -4.905 114.962 119.914 -0.078 0.000 3.604 340 V HA 0.373 4.498 4.120 0.007 0.000 0.277 340 V C 0.255 176.266 176.094 -0.137 0.000 1.399 340 V CA 0.080 62.338 62.300 -0.071 0.000 1.034 340 V CB -0.383 31.462 31.823 0.038 0.000 0.824 340 V HN 0.102 nan 8.190 nan 0.000 0.439 341 Q N -0.422 119.273 119.800 -0.175 0.000 2.544 341 Q HA 0.678 5.022 4.340 0.007 0.000 0.291 341 Q C -1.821 173.949 176.000 -0.383 0.000 1.068 341 Q CA -0.681 55.018 55.803 -0.173 0.000 0.785 341 Q CB 2.996 31.735 28.738 0.002 0.000 1.481 341 Q HN 0.385 nan 8.270 nan 0.000 0.430 342 F N 0.975 120.849 119.950 -0.126 0.000 2.541 342 F HA 0.580 5.112 4.527 0.008 0.000 0.331 342 F C -2.085 173.344 175.800 -0.618 0.000 1.057 342 F CA -2.125 55.678 58.000 -0.328 0.000 0.975 342 F CB 1.006 39.884 39.000 -0.203 0.000 1.246 342 F HN 0.270 nan 8.300 nan 0.000 0.484 343 P HA 0.407 nan 4.420 nan 0.000 0.287 343 P C -1.529 175.644 177.300 -0.212 0.000 1.270 343 P CA -0.506 62.261 63.100 -0.557 0.000 0.844 343 P CB 1.755 33.081 31.700 -0.623 0.000 1.068 344 A N 2.261 125.016 122.820 -0.108 0.000 2.331 344 A HA 0.549 4.873 4.320 0.007 0.000 0.283 344 A C -0.315 177.197 177.584 -0.120 0.000 1.142 344 A CA -0.363 51.601 52.037 -0.121 0.000 0.812 344 A CB 0.090 19.124 19.000 0.056 0.000 1.074 344 A HN 0.362 nan 8.150 nan 0.000 0.497 345 V N 2.214 121.902 119.914 -0.377 0.000 2.638 345 V HA 0.575 4.699 4.120 0.007 0.000 0.306 345 V C -1.381 174.453 176.094 -0.433 0.000 1.052 345 V CA -0.235 61.939 62.300 -0.210 0.000 0.885 345 V CB 1.381 33.156 31.823 -0.079 0.000 0.999 345 V HN 0.725 nan 8.190 nan 0.000 0.424 346 F N 5.100 125.219 119.950 0.282 0.000 2.949 346 F HA 0.653 5.184 4.527 0.007 0.000 0.376 346 F C -0.468 175.508 175.800 0.294 0.000 1.205 346 F CA -0.414 57.802 58.000 0.360 0.000 1.155 346 F CB 1.147 40.337 39.000 0.316 0.000 1.495 346 F HN 0.141 nan 8.300 nan 0.000 0.551 347 L N 2.321 123.790 121.223 0.409 0.000 2.385 347 L HA 0.536 4.880 4.340 0.007 0.000 0.273 347 L C -0.825 176.220 176.870 0.293 0.000 0.990 347 L CA -0.880 54.121 54.840 0.267 0.000 0.821 347 L CB 2.495 44.645 42.059 0.153 0.000 1.279 347 L HN 0.410 nan 8.230 nan 0.000 0.412 348 N N 3.006 121.804 118.700 0.162 0.000 2.400 348 N HA 0.540 5.284 4.740 0.007 0.000 0.288 348 N C -1.424 174.107 175.510 0.034 0.000 1.024 348 N CA -0.450 52.670 53.050 0.116 0.000 0.894 348 N CB 1.289 39.782 38.487 0.010 0.000 1.173 348 N HN 0.511 nan 8.380 nan 0.000 0.487 349 L N 2.577 123.804 121.223 0.006 0.000 2.301 349 L HA 0.395 4.739 4.340 0.007 0.000 0.278 349 L C -0.036 176.819 176.870 -0.024 0.000 1.022 349 L CA -0.836 53.978 54.840 -0.043 0.000 0.854 349 L CB 1.028 43.013 42.059 -0.122 0.000 1.226 349 L HN 0.448 nan 8.230 nan 0.000 0.429 350 E N 3.620 123.813 120.200 -0.011 0.000 2.338 350 E HA 0.515 4.869 4.350 0.007 0.000 0.272 350 E C -0.776 175.831 176.600 0.011 0.000 1.029 350 E CA -0.227 56.173 56.400 -0.001 0.000 0.872 350 E CB 2.174 31.874 29.700 0.001 0.000 1.015 350 E HN 0.303 nan 8.360 nan 0.000 0.417 351 L N 4.309 125.542 121.223 0.016 0.000 2.643 351 L HA 0.338 4.682 4.340 0.007 0.000 0.257 351 L C -2.827 174.053 176.870 0.017 0.000 0.922 351 L CA -1.463 53.401 54.840 0.041 0.000 0.909 351 L CB 2.235 44.325 42.059 0.052 0.000 1.424 351 L HN 0.203 nan 8.230 nan 0.000 0.422 352 P HA 0.244 nan 4.420 nan 0.000 0.264 352 P C 0.818 178.093 177.300 -0.042 0.000 1.193 352 P CA 0.097 63.189 63.100 -0.014 0.000 0.763 352 P CB 0.536 32.226 31.700 -0.016 0.000 0.810 353 M N 1.425 121.004 119.600 -0.035 0.000 2.106 353 M HA -0.218 4.266 4.480 0.007 0.000 0.259 353 M C 1.823 178.085 176.300 -0.063 0.000 1.068 353 M CA 2.016 57.291 55.300 -0.042 0.000 1.100 353 M CB -0.732 31.850 32.600 -0.030 0.000 1.351 353 M HN 0.328 nan 8.290 nan 0.000 0.404 354 S N 0.460 116.120 115.700 -0.066 0.000 2.488 354 S HA -0.082 4.393 4.470 0.007 0.000 0.246 354 S C 1.440 175.963 174.600 -0.129 0.000 0.992 354 S CA 0.857 59.009 58.200 -0.081 0.000 0.963 354 S CB -0.376 62.782 63.200 -0.069 0.000 0.754 354 S HN 0.417 nan 8.310 nan 0.000 0.519 355 L N 0.720 121.840 121.223 -0.172 0.000 2.741 355 L HA 0.404 4.748 4.340 0.007 0.000 0.237 355 L C -0.399 176.345 176.870 -0.210 0.000 1.178 355 L CA 0.122 54.781 54.840 -0.301 0.000 0.973 355 L CB 0.188 41.924 42.059 -0.539 0.000 1.255 355 L HN 0.170 nan 8.230 nan 0.000 0.498 356 I N -0.298 120.201 120.570 -0.119 0.000 2.382 356 I HA 0.212 4.386 4.170 0.007 0.000 0.285 356 I C -0.657 175.428 176.117 -0.052 0.000 1.007 356 I CA -0.568 60.688 61.300 -0.073 0.000 1.142 356 I CB 1.577 39.544 38.000 -0.054 0.000 1.289 356 I HN -0.060 nan 8.210 nan 0.000 0.453 357 D N 6.975 127.354 120.400 -0.035 0.000 2.312 357 D HA 0.420 5.065 4.640 0.007 0.000 0.252 357 D C 0.287 176.584 176.300 -0.005 0.000 1.150 357 D CA 0.148 54.136 54.000 -0.020 0.000 0.870 357 D CB 2.144 42.939 40.800 -0.008 0.000 1.153 357 D HN 0.375 nan 8.370 nan 0.000 0.457 358 V N 2.087 121.997 119.914 -0.007 0.000 3.211 358 V HA 0.375 4.499 4.120 0.007 0.000 0.319 358 V C 0.914 177.018 176.094 0.017 0.000 1.096 358 V CA -1.102 61.200 62.300 0.003 0.000 1.029 358 V CB 0.526 32.341 31.823 -0.013 0.000 1.137 358 V HN 0.634 nan 8.190 nan 0.000 0.453 359 N N 0.424 119.147 118.700 0.039 0.000 2.667 359 N HA -0.140 4.604 4.740 0.007 0.000 0.263 359 N C 0.298 175.837 175.510 0.048 0.000 1.038 359 N CA 1.165 54.254 53.050 0.065 0.000 0.749 359 N CB -0.639 37.885 38.487 0.062 0.000 0.892 359 N HN 0.626 nan 8.380 nan 0.000 0.546 360 V N -1.380 118.560 119.914 0.044 0.000 3.125 360 V HA 0.190 4.314 4.120 0.007 0.000 0.249 360 V C 1.268 177.379 176.094 0.028 0.000 1.113 360 V CA 1.517 63.836 62.300 0.032 0.000 1.106 360 V CB 0.248 32.091 31.823 0.033 0.000 0.768 360 V HN 0.804 nan 8.190 nan 0.000 0.468 361 T N -4.369 110.205 114.554 0.033 0.000 2.816 361 T HA 0.427 4.781 4.350 0.007 0.000 0.299 361 T C -2.467 172.244 174.700 0.018 0.000 1.230 361 T CA -1.325 60.786 62.100 0.019 0.000 1.007 361 T CB 1.556 70.432 68.868 0.013 0.000 1.289 361 T HN -0.134 nan 8.240 nan 0.000 0.508 362 P HA -0.044 nan 4.420 nan 0.000 0.218 362 P C 0.234 177.517 177.300 -0.028 0.000 1.146 362 P CA 0.956 64.034 63.100 -0.037 0.000 0.820 362 P CB -0.048 31.624 31.700 -0.046 0.000 0.778 363 D N 0.318 120.721 120.400 0.005 0.000 2.398 363 D HA -0.046 4.598 4.640 0.007 0.000 0.250 363 D C 1.202 177.542 176.300 0.068 0.000 1.287 363 D CA 0.049 54.064 54.000 0.025 0.000 0.992 363 D CB 0.245 41.059 40.800 0.023 0.000 1.071 363 D HN 0.237 nan 8.370 nan 0.000 0.514 364 K N 2.810 123.277 120.400 0.110 0.000 2.304 364 K HA -0.214 4.110 4.320 0.007 0.000 0.204 364 K C 1.235 177.921 176.600 0.143 0.000 1.044 364 K CA 1.064 57.484 56.287 0.222 0.000 0.932 364 K CB 0.081 32.809 32.500 0.379 0.000 0.735 364 K HN 0.262 nan 8.250 nan 0.000 0.468 365 R N 0.822 121.382 120.500 0.101 0.000 2.223 365 R HA 0.137 4.481 4.340 0.007 0.000 0.198 365 R C 0.147 176.482 176.300 0.058 0.000 0.984 365 R CA 0.044 56.190 56.100 0.077 0.000 1.018 365 R CB 0.318 30.662 30.300 0.075 0.000 0.945 365 R HN -0.031 nan 8.270 nan 0.000 0.479 366 V N 4.352 124.299 119.914 0.055 0.000 2.529 366 V HA 0.056 4.181 4.120 0.007 0.000 0.292 366 V C 0.488 176.614 176.094 0.052 0.000 1.028 366 V CA 0.357 62.687 62.300 0.050 0.000 1.074 366 V CB 0.265 32.113 31.823 0.041 0.000 0.958 366 V HN 0.176 nan 8.190 nan 0.000 0.481 367 I N 3.247 123.852 120.570 0.058 0.000 2.957 367 I HA 0.827 5.001 4.170 0.007 0.000 0.310 367 I C -1.084 175.081 176.117 0.081 0.000 1.063 367 I CA -1.272 60.057 61.300 0.049 0.000 1.033 367 I CB 2.194 40.206 38.000 0.019 0.000 1.230 367 I HN 0.433 nan 8.210 nan 0.000 0.447 368 L N 3.871 125.132 121.223 0.063 0.000 2.406 368 L HA 0.552 4.896 4.340 0.007 0.000 0.272 368 L C -0.934 175.973 176.870 0.062 0.000 0.980 368 L CA -0.362 54.535 54.840 0.096 0.000 0.831 368 L CB 1.702 43.804 42.059 0.072 0.000 1.253 368 L HN 0.623 nan 8.230 nan 0.000 0.406 369 L N 4.138 125.415 121.223 0.089 0.000 2.439 369 L HA 0.276 4.621 4.340 0.007 0.000 0.269 369 L C 0.934 177.854 176.870 0.083 0.000 1.179 369 L CA -0.023 54.852 54.840 0.058 0.000 0.828 369 L CB 0.286 42.386 42.059 0.068 0.000 1.106 369 L HN 0.899 nan 8.230 nan 0.000 0.467 370 H N 1.262 120.343 119.070 0.019 0.000 3.138 370 H HA 0.359 4.920 4.556 0.007 0.000 0.275 370 H C 1.040 176.486 175.328 0.196 0.000 0.997 370 H CA 0.376 56.409 56.048 -0.024 0.000 1.460 370 H CB -0.872 28.666 29.762 -0.373 0.000 1.524 370 H HN 0.934 nan 8.280 nan 0.000 0.532 371 N N 1.984 120.770 118.700 0.143 0.000 2.780 371 N HA -0.224 4.521 4.740 0.007 0.000 0.247 371 N C 1.183 176.791 175.510 0.163 0.000 1.076 371 N CA 1.539 54.684 53.050 0.158 0.000 0.688 371 N CB -2.530 36.079 38.487 0.203 0.000 0.957 371 N HN 1.063 nan 8.380 nan 0.000 0.551 372 E N -0.313 119.978 120.200 0.151 0.000 2.086 372 E HA -0.344 4.010 4.350 0.007 0.000 0.205 372 E C 2.717 179.391 176.600 0.124 0.000 1.027 372 E CA 3.388 59.887 56.400 0.164 0.000 0.830 372 E CB -0.243 29.559 29.700 0.169 0.000 0.751 372 E HN 1.224 nan 8.360 nan 0.000 0.456 373 R N 0.127 120.681 120.500 0.090 0.000 2.224 373 R HA -0.295 4.049 4.340 0.007 0.000 0.255 373 R C 2.414 178.757 176.300 0.072 0.000 1.130 373 R CA 2.815 58.956 56.100 0.068 0.000 0.957 373 R CB -1.995 28.338 30.300 0.054 0.000 0.907 373 R HN 0.481 nan 8.270 nan 0.000 0.446 374 A N -0.221 122.642 122.820 0.072 0.000 1.897 374 A HA 0.143 4.467 4.320 0.007 0.000 0.215 374 A C 2.663 180.284 177.584 0.062 0.000 1.181 374 A CA 1.551 53.622 52.037 0.056 0.000 0.620 374 A CB -0.432 18.593 19.000 0.041 0.000 0.821 374 A HN 0.474 nan 8.150 nan 0.000 0.443 375 V N 0.674 120.629 119.914 0.068 0.000 2.233 375 V HA -0.387 3.737 4.120 0.007 0.000 0.252 375 V C 2.435 178.620 176.094 0.152 0.000 1.063 375 V CA 2.484 64.826 62.300 0.070 0.000 1.032 375 V CB -0.880 31.000 31.823 0.095 0.000 0.645 375 V HN 0.602 nan 8.190 nan 0.000 0.446 376 I N -0.155 120.518 120.570 0.171 0.000 2.091 376 I HA -0.292 3.882 4.170 0.007 0.000 0.239 376 I C 2.436 178.675 176.117 0.203 0.000 1.061 376 I CA 2.022 63.457 61.300 0.226 0.000 1.317 376 I CB -0.708 37.383 38.000 0.151 0.000 1.031 376 I HN 0.376 nan 8.210 nan 0.000 0.401 377 D N 0.974 121.448 120.400 0.123 0.000 2.126 377 D HA -0.201 4.443 4.640 0.007 0.000 0.190 377 D C 2.232 178.581 176.300 0.083 0.000 1.001 377 D CA 1.670 55.722 54.000 0.087 0.000 0.841 377 D CB -0.232 40.603 40.800 0.058 0.000 0.949 377 D HN 0.390 nan 8.370 nan 0.000 0.446 378 I N 0.100 120.722 120.570 0.086 0.000 2.315 378 I HA -0.230 3.944 4.170 0.007 0.000 0.248 378 I C 2.347 178.528 176.117 0.107 0.000 1.117 378 I CA 0.522 61.864 61.300 0.070 0.000 1.404 378 I CB -0.264 37.760 38.000 0.039 0.000 1.071 378 I HN -0.097 nan 8.210 nan 0.000 0.419 379 F N 2.184 122.145 119.950 0.018 0.000 2.171 379 F HA -0.209 4.322 4.527 0.007 0.000 0.300 379 F C 2.477 178.310 175.800 0.055 0.000 1.090 379 F CA 1.690 59.708 58.000 0.030 0.000 1.293 379 F CB -0.305 38.723 39.000 0.045 0.000 1.013 379 F HN -0.137 nan 8.300 nan 0.000 0.486 380 K N -0.244 120.125 120.400 -0.051 0.000 2.025 380 K HA -0.167 4.157 4.320 0.007 0.000 0.207 380 K C 2.054 178.603 176.600 -0.084 0.000 1.049 380 K CA 2.095 58.316 56.287 -0.110 0.000 0.933 380 K CB -0.464 32.053 32.500 0.028 0.000 0.714 380 K HN 0.443 nan 8.250 nan 0.000 0.438 381 T N -1.593 112.946 114.554 -0.025 0.000 2.821 381 T HA -0.077 4.277 4.350 0.007 0.000 0.267 381 T C 1.985 176.680 174.700 -0.009 0.000 1.046 381 T CA 1.717 63.818 62.100 0.001 0.000 1.139 381 T CB -0.713 68.164 68.868 0.016 0.000 0.871 381 T HN 0.136 nan 8.240 nan 0.000 0.454 382 T N 2.279 116.809 114.554 -0.040 0.000 2.746 382 T HA 0.018 4.372 4.350 0.007 0.000 0.267 382 T C 1.794 176.455 174.700 -0.066 0.000 1.039 382 T CA 1.203 63.282 62.100 -0.034 0.000 1.142 382 T CB -0.546 68.310 68.868 -0.020 0.000 0.866 382 T HN 0.204 nan 8.240 nan 0.000 0.444 383 L N 1.148 122.245 121.223 -0.211 0.000 2.046 383 L HA -0.054 4.290 4.340 0.007 0.000 0.208 383 L C 2.518 179.433 176.870 0.075 0.000 1.077 383 L CA 1.666 56.380 54.840 -0.211 0.000 0.747 383 L CB -0.858 40.931 42.059 -0.450 0.000 0.896 383 L HN 0.102 nan 8.230 nan 0.000 0.432 384 S N -0.151 115.627 115.700 0.130 0.000 2.359 384 S HA -0.208 4.266 4.470 0.007 0.000 0.224 384 S C 1.575 176.318 174.600 0.238 0.000 1.035 384 S CA 1.473 59.844 58.200 0.286 0.000 1.018 384 S CB -0.589 62.730 63.200 0.198 0.000 0.876 384 S HN 0.565 nan 8.310 nan 0.000 0.448 385 D N 0.191 120.669 120.400 0.130 0.000 2.123 385 D HA -0.143 4.502 4.640 0.007 0.000 0.196 385 D C 1.610 177.950 176.300 0.067 0.000 0.992 385 D CA 1.123 55.177 54.000 0.089 0.000 0.833 385 D CB -0.502 40.331 40.800 0.056 0.000 0.954 385 D HN 0.520 nan 8.370 nan 0.000 0.455 386 Y N 0.661 120.916 120.300 -0.075 0.000 2.053 386 Y HA -0.338 4.217 4.550 0.007 0.000 0.277 386 Y C 2.310 178.089 175.900 -0.202 0.000 1.159 386 Y CA 1.709 59.703 58.100 -0.178 0.000 1.125 386 Y CB -0.855 37.419 38.460 -0.309 0.000 0.969 386 Y HN 0.000 nan 8.280 nan 0.000 0.492 387 Y N 0.604 120.835 120.300 -0.115 0.000 2.224 387 Y HA -0.288 4.266 4.550 0.007 0.000 0.289 387 Y C 2.489 178.160 175.900 -0.381 0.000 1.146 387 Y CA 1.246 59.084 58.100 -0.437 0.000 1.182 387 Y CB -0.331 37.652 38.460 -0.795 0.000 0.983 387 Y HN 0.284 nan 8.280 nan 0.000 0.524 388 N N 0.263 118.988 118.700 0.040 0.000 2.080 388 N HA -0.146 4.599 4.740 0.007 0.000 0.189 388 N C 1.831 177.320 175.510 -0.034 0.000 1.036 388 N CA 1.270 54.366 53.050 0.077 0.000 0.846 388 N CB -0.463 38.103 38.487 0.132 0.000 1.015 388 N HN 0.324 nan 8.380 nan 0.000 0.423 389 R N 1.168 121.620 120.500 -0.079 0.000 2.139 389 R HA -0.129 4.215 4.340 0.007 0.000 0.243 389 R C 2.271 178.469 176.300 -0.170 0.000 1.145 389 R CA 1.122 57.156 56.100 -0.110 0.000 0.976 389 R CB -0.183 30.047 30.300 -0.117 0.000 0.866 389 R HN 0.422 nan 8.270 nan 0.000 0.449 390 Q N 0.672 120.302 119.800 -0.283 0.000 2.050 390 Q HA -0.230 4.115 4.340 0.007 0.000 0.202 390 Q C 1.868 177.777 176.000 -0.152 0.000 0.980 390 Q CA 1.694 57.319 55.803 -0.296 0.000 0.840 390 Q CB 0.049 28.524 28.738 -0.438 0.000 0.898 390 Q HN 0.360 nan 8.270 nan 0.000 0.424 391 E N -0.047 120.086 120.200 -0.113 0.000 2.268 391 E HA -0.151 4.203 4.350 0.007 0.000 0.195 391 E C 1.999 178.577 176.600 -0.036 0.000 0.995 391 E CA 0.398 56.763 56.400 -0.058 0.000 0.836 391 E CB -0.025 29.659 29.700 -0.026 0.000 0.763 391 E HN 0.419 nan 8.360 nan 0.000 0.491 392 L N 0.146 121.344 121.223 -0.041 0.000 2.079 392 L HA -0.164 4.180 4.340 0.007 0.000 0.210 392 L C 2.055 178.909 176.870 -0.026 0.000 1.081 392 L CA 1.178 56.002 54.840 -0.027 0.000 0.752 392 L CB -0.424 41.617 42.059 -0.029 0.000 0.896 392 L HN 0.154 nan 8.230 nan 0.000 0.433 393 A N -0.551 122.248 122.820 -0.036 0.000 2.532 393 A HA 0.465 4.789 4.320 0.007 0.000 0.273 393 A C 1.991 179.563 177.584 -0.020 0.000 1.342 393 A CA 0.560 52.581 52.037 -0.027 0.000 0.929 393 A CB -0.640 18.341 19.000 -0.032 0.000 1.051 393 A HN 0.221 nan 8.150 nan 0.000 0.521 394 L N -0.506 120.707 121.223 -0.017 0.000 2.027 394 L HA 0.308 4.652 4.340 0.007 0.000 0.206 394 L C 0.892 177.761 176.870 -0.001 0.000 1.074 394 L CA 1.782 56.617 54.840 -0.008 0.000 0.745 394 L CB -2.710 39.346 42.059 -0.005 0.000 0.898 394 L HN 0.590 nan 8.230 nan 0.000 0.433 395 P HA 0.000 nan 4.420 nan 0.000 0.216 395 P CA 0.000 63.100 63.100 0.000 0.000 0.800 395 P CB 0.000 31.699 31.700 -0.001 0.000 0.726