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 1jq5_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAERVFISPA KYVQGKNVIT KIANYLEGIG NKTVVIADEI VWKIAGHTIV DATA SEQUENCE NELKKGNIAA EEVVFSGEAS RNEVERIANI ARKAEAAIVI GVGGGKTLDT DATA SEQUENCE AKAVADELDA YIVIVPTAAS TDAPTSALSV IYSDDGVFES YRFYKKNPDL DATA SEQUENCE VLVDTKIIAN APPRLLASGI ADALATWVEA RSVIKSGGKT MAGGIPTIAA DATA SEQUENCE EAIAEKCEQT LFKYGKLAYE SVKAKVVTPA LEAVVEANTL LSGLGFESGG DATA SEQUENCE LAAAHAIHNG FTALEGEIHH LTHGEKVAFG TLVQLALEEH SQQEIERYIE DATA SEQUENCE LYLCLDLPVT LEDIKLKDAS REDILKVAKA ATAEGETIHN AFNVTADDVA DATA SEQUENCE DAIFAADQYA KAYKEK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 A N 0.780 123.598 122.820 -0.004 0.000 2.311 3 A HA 0.656 4.971 4.320 -0.007 0.000 0.334 3 A C -0.279 177.305 177.584 -0.000 0.000 1.139 3 A CA 0.112 52.147 52.037 -0.004 0.000 0.830 3 A CB 0.446 19.443 19.000 -0.005 0.000 1.234 3 A HN 0.735 nan 8.150 nan 0.000 0.483 4 E N 1.022 121.222 120.200 0.000 0.000 2.277 4 E HA 0.483 4.829 4.350 -0.007 0.000 0.274 4 E C -0.607 175.999 176.600 0.010 0.000 1.022 4 E CA -0.730 55.673 56.400 0.005 0.000 0.853 4 E CB 1.049 30.751 29.700 0.004 0.000 1.086 4 E HN 0.684 nan 8.360 nan 0.000 0.397 5 R N 0.468 120.978 120.500 0.017 0.000 2.532 5 R HA 0.633 4.969 4.340 -0.007 0.000 0.295 5 R C -1.030 175.296 176.300 0.043 0.000 0.968 5 R CA -0.904 55.213 56.100 0.029 0.000 0.916 5 R CB 1.528 31.845 30.300 0.028 0.000 1.124 5 R HN 0.319 nan 8.270 nan 0.000 0.463 6 V N 3.381 123.330 119.914 0.058 0.000 2.709 6 V HA 0.520 4.636 4.120 -0.007 0.000 0.308 6 V C -1.324 174.853 176.094 0.137 0.000 1.062 6 V CA -0.813 61.531 62.300 0.074 0.000 0.901 6 V CB 1.782 33.622 31.823 0.029 0.000 1.003 6 V HN 0.761 nan 8.190 nan 0.000 0.425 7 F N 6.216 126.152 119.950 -0.024 0.000 2.547 7 F HA 0.855 5.378 4.527 -0.007 0.000 0.316 7 F C -0.595 175.185 175.800 -0.033 0.000 1.121 7 F CA -0.661 57.320 58.000 -0.032 0.000 0.911 7 F CB 1.442 40.426 39.000 -0.026 0.000 1.179 7 F HN 0.549 nan 8.300 nan 0.000 0.443 8 I N 2.046 122.230 120.570 -0.645 0.000 3.002 8 I HA 0.894 5.059 4.170 -0.007 0.000 0.310 8 I C -1.046 174.639 176.117 -0.720 0.000 1.087 8 I CA -0.809 60.210 61.300 -0.467 0.000 1.017 8 I CB 2.049 39.901 38.000 -0.246 0.000 1.226 8 I HN 0.610 nan 8.210 nan 0.000 0.443 9 S N 2.778 118.252 115.700 -0.376 0.000 2.567 9 S HA 0.613 5.079 4.470 -0.007 0.000 0.270 9 S C -3.025 171.497 174.600 -0.130 0.000 1.152 9 S CA -0.858 57.164 58.200 -0.297 0.000 0.835 9 S CB 2.050 65.132 63.200 -0.196 0.000 1.115 9 S HN 0.682 nan 8.310 nan 0.000 0.459 10 P HA 0.269 nan 4.420 nan 0.000 0.272 10 P C 0.450 177.736 177.300 -0.023 0.000 1.230 10 P CA -0.109 62.958 63.100 -0.055 0.000 0.788 10 P CB 0.580 32.267 31.700 -0.022 0.000 0.949 11 A N 2.370 125.172 122.820 -0.031 0.000 1.929 11 A HA -0.080 4.235 4.320 -0.007 0.000 0.216 11 A C 1.052 178.653 177.584 0.029 0.000 1.176 11 A CA 1.468 53.507 52.037 0.002 0.000 0.628 11 A CB -0.420 18.577 19.000 -0.005 0.000 0.816 11 A HN 0.616 nan 8.150 nan 0.000 0.444 12 K N -1.884 118.528 120.400 0.021 0.000 2.535 12 K HA 0.462 4.777 4.320 -0.007 0.000 0.251 12 K C -2.226 174.404 176.600 0.051 0.000 0.942 12 K CA -0.658 55.653 56.287 0.040 0.000 0.798 12 K CB 1.470 33.983 32.500 0.021 0.000 1.267 12 K HN 0.167 nan 8.250 nan 0.000 0.434 13 Y N 3.605 123.871 120.300 -0.058 0.000 2.350 13 Y HA 0.553 5.099 4.550 -0.007 0.000 0.338 13 Y C -1.686 174.165 175.900 -0.082 0.000 0.961 13 Y CA -0.603 57.456 58.100 -0.070 0.000 1.100 13 Y CB 1.557 39.995 38.460 -0.037 0.000 1.179 13 Y HN 0.236 nan 8.280 nan 0.000 0.454 14 V N 6.738 126.314 119.914 -0.563 0.000 2.531 14 V HA 0.432 4.547 4.120 -0.007 0.000 0.301 14 V C -1.024 174.743 176.094 -0.545 0.000 1.034 14 V CA -0.707 61.345 62.300 -0.414 0.000 0.865 14 V CB 1.704 33.255 31.823 -0.453 0.000 0.995 14 V HN 0.790 nan 8.190 nan 0.000 0.424 15 Q N 2.697 122.314 119.800 -0.305 0.000 2.331 15 Q HA 0.771 5.106 4.340 -0.007 0.000 0.272 15 Q C -0.553 175.403 176.000 -0.073 0.000 1.062 15 Q CA -0.248 55.422 55.803 -0.222 0.000 0.806 15 Q CB 2.536 31.218 28.738 -0.092 0.000 1.312 15 Q HN 1.042 nan 8.270 nan 0.000 0.431 16 G N 2.253 111.018 108.800 -0.058 0.000 2.328 16 G HA2 0.113 4.069 3.960 -0.007 0.000 0.295 16 G HA3 0.113 4.069 3.960 -0.007 0.000 0.295 16 G C -1.940 172.951 174.900 -0.015 0.000 1.413 16 G CA -0.972 44.117 45.100 -0.018 0.000 0.817 16 G HN 0.531 nan 8.290 nan 0.000 0.546 17 K N 0.212 120.609 120.400 -0.004 0.000 2.368 17 K HA 0.285 4.601 4.320 -0.007 0.000 0.282 17 K C 0.834 177.436 176.600 0.003 0.000 1.035 17 K CA 0.555 56.840 56.287 -0.003 0.000 0.973 17 K CB -0.187 32.313 32.500 -0.001 0.000 0.957 17 K HN 0.646 nan 8.250 nan 0.000 0.474 18 N N 1.361 120.063 118.700 0.002 0.000 2.800 18 N HA -0.221 4.515 4.740 -0.007 0.000 0.250 18 N C 0.517 176.039 175.510 0.020 0.000 1.078 18 N CA 0.385 53.440 53.050 0.008 0.000 0.804 18 N CB -0.966 37.527 38.487 0.010 0.000 1.135 18 N HN 0.312 nan 8.380 nan 0.000 0.565 19 V N 0.113 120.039 119.914 0.020 0.000 2.913 19 V HA -0.086 4.029 4.120 -0.007 0.000 0.260 19 V C 1.938 178.075 176.094 0.073 0.000 1.098 19 V CA 1.666 64.001 62.300 0.058 0.000 1.121 19 V CB -0.195 31.649 31.823 0.035 0.000 0.714 19 V HN 0.432 nan 8.190 nan 0.000 0.487 20 I N 1.032 121.619 120.570 0.028 0.000 2.423 20 I HA -0.204 3.961 4.170 -0.007 0.000 0.254 20 I C 2.497 178.639 176.117 0.042 0.000 1.151 20 I CA 2.224 63.538 61.300 0.023 0.000 1.421 20 I CB -0.222 37.776 38.000 -0.004 0.000 1.079 20 I HN 0.573 nan 8.210 nan 0.000 0.431 21 T N -3.285 111.291 114.554 0.037 0.000 3.118 21 T HA -0.040 4.305 4.350 -0.007 0.000 0.260 21 T C 1.503 176.216 174.700 0.022 0.000 1.139 21 T CA 0.593 62.710 62.100 0.027 0.000 1.085 21 T CB -0.320 68.558 68.868 0.016 0.000 0.934 21 T HN 0.314 nan 8.240 nan 0.000 0.518 22 K N -0.023 120.408 120.400 0.051 0.000 2.372 22 K HA 0.418 4.734 4.320 -0.007 0.000 0.200 22 K C 1.558 178.181 176.600 0.039 0.000 1.022 22 K CA -0.210 56.069 56.287 -0.014 0.000 1.125 22 K CB 0.052 32.519 32.500 -0.055 0.000 0.855 22 K HN 0.290 nan 8.250 nan 0.000 0.524 23 I N 1.372 122.020 120.570 0.130 0.000 2.194 23 I HA -0.344 3.822 4.170 -0.007 0.000 0.246 23 I C 2.156 178.332 176.117 0.097 0.000 1.093 23 I CA 1.379 62.787 61.300 0.180 0.000 1.355 23 I CB 0.049 38.110 38.000 0.102 0.000 1.046 23 I HN 0.184 nan 8.210 nan 0.000 0.413 24 A N 0.679 123.513 122.820 0.025 0.000 1.933 24 A HA -0.227 4.088 4.320 -0.007 0.000 0.218 24 A C 1.980 179.535 177.584 -0.049 0.000 1.175 24 A CA 1.991 54.025 52.037 -0.005 0.000 0.628 24 A CB -0.788 18.204 19.000 -0.013 0.000 0.814 24 A HN 0.564 nan 8.150 nan 0.000 0.444 25 N N -0.956 117.669 118.700 -0.125 0.000 2.188 25 N HA -0.140 4.595 4.740 -0.007 0.000 0.184 25 N C 1.175 176.540 175.510 -0.241 0.000 1.018 25 N CA 1.415 54.332 53.050 -0.222 0.000 0.858 25 N CB -0.546 37.727 38.487 -0.357 0.000 0.989 25 N HN 0.634 nan 8.380 nan 0.000 0.426 26 Y N 0.568 120.858 120.300 -0.017 0.000 2.583 26 Y HA 0.161 4.706 4.550 -0.007 0.000 0.293 26 Y C 1.816 177.692 175.900 -0.039 0.000 1.157 26 Y CA 0.397 58.489 58.100 -0.012 0.000 1.315 26 Y CB -0.030 38.435 38.460 0.009 0.000 1.021 26 Y HN 0.000 nan 8.280 nan 0.000 0.536 27 L N -0.568 120.683 121.223 0.047 0.000 2.766 27 L HA 0.090 4.426 4.340 -0.007 0.000 0.242 27 L C 1.914 178.738 176.870 -0.076 0.000 1.136 27 L CA 0.090 54.903 54.840 -0.045 0.000 0.933 27 L CB -0.074 41.968 42.059 -0.028 0.000 1.241 27 L HN 0.224 nan 8.230 nan 0.000 0.522 28 E N 1.232 121.398 120.200 -0.057 0.000 2.068 28 E HA -0.245 4.101 4.350 -0.007 0.000 0.207 28 E C 2.055 178.617 176.600 -0.064 0.000 1.032 28 E CA 1.806 58.172 56.400 -0.057 0.000 0.839 28 E CB -0.643 29.025 29.700 -0.055 0.000 0.758 28 E HN 0.356 nan 8.360 nan 0.000 0.457 29 G N 0.855 109.614 108.800 -0.069 0.000 2.484 29 G HA2 -0.110 3.845 3.960 -0.007 0.000 0.218 29 G HA3 -0.110 3.845 3.960 -0.007 0.000 0.218 29 G C 1.522 176.360 174.900 -0.103 0.000 1.130 29 G CA 0.711 45.770 45.100 -0.069 0.000 0.784 29 G HN 0.164 nan 8.290 nan 0.000 0.543 30 I N 0.814 121.282 120.570 -0.170 0.000 2.233 30 I HA 0.214 4.380 4.170 -0.007 0.000 0.243 30 I C 1.522 177.541 176.117 -0.162 0.000 1.093 30 I CA 1.351 62.500 61.300 -0.253 0.000 1.380 30 I CB -1.541 36.133 38.000 -0.543 0.000 1.067 30 I HN 0.221 nan 8.210 nan 0.000 0.413 31 G N 0.783 109.511 108.800 -0.120 0.000 2.349 31 G HA2 0.273 4.229 3.960 -0.007 0.000 0.294 31 G HA3 0.273 4.229 3.960 -0.007 0.000 0.294 31 G C -0.799 174.074 174.900 -0.044 0.000 1.380 31 G CA 0.038 45.097 45.100 -0.068 0.000 0.811 31 G HN 0.226 nan 8.290 nan 0.000 0.519 32 N N -1.468 117.219 118.700 -0.022 0.000 2.143 32 N HA 0.213 4.949 4.740 -0.007 0.000 0.229 32 N C -0.303 175.209 175.510 0.003 0.000 1.294 32 N CA -0.247 52.797 53.050 -0.010 0.000 0.883 32 N CB 0.953 39.435 38.487 -0.009 0.000 1.148 32 N HN 0.414 nan 8.380 nan 0.000 0.511 33 K N 0.544 120.948 120.400 0.006 0.000 2.545 33 K HA 0.459 4.775 4.320 -0.007 0.000 0.252 33 K C -0.952 175.663 176.600 0.026 0.000 0.948 33 K CA -0.600 55.697 56.287 0.018 0.000 0.827 33 K CB 1.923 34.434 32.500 0.017 0.000 1.128 33 K HN 0.256 nan 8.250 nan 0.000 0.429 34 T N -1.735 112.841 114.554 0.037 0.000 2.907 34 T HA 0.603 4.948 4.350 -0.007 0.000 0.290 34 T C -0.975 173.760 174.700 0.058 0.000 1.066 34 T CA -0.858 61.269 62.100 0.046 0.000 1.012 34 T CB 1.812 70.709 68.868 0.048 0.000 1.184 34 T HN 0.246 nan 8.240 nan 0.000 0.522 35 V N 1.144 121.094 119.914 0.060 0.000 2.588 35 V HA 0.744 4.860 4.120 -0.007 0.000 0.304 35 V C -1.303 174.837 176.094 0.077 0.000 1.042 35 V CA -0.634 61.712 62.300 0.076 0.000 0.877 35 V CB 1.690 33.552 31.823 0.064 0.000 0.996 35 V HN 0.955 nan 8.190 nan 0.000 0.425 36 V N 8.020 128.010 119.914 0.128 0.000 2.409 36 V HA 0.553 4.669 4.120 -0.007 0.000 0.291 36 V C -0.188 175.981 176.094 0.125 0.000 1.020 36 V CA -0.411 61.938 62.300 0.083 0.000 0.848 36 V CB 1.575 33.458 31.823 0.100 0.000 0.990 36 V HN 0.743 nan 8.190 nan 0.000 0.430 37 I N 4.308 124.865 120.570 -0.021 0.000 2.378 37 I HA 0.865 5.030 4.170 -0.007 0.000 0.291 37 I C 0.160 176.173 176.117 -0.173 0.000 0.992 37 I CA -0.317 60.985 61.300 0.004 0.000 1.154 37 I CB 1.717 39.689 38.000 -0.047 0.000 1.315 37 I HN 0.728 nan 8.210 nan 0.000 0.448 38 A N 4.324 127.081 122.820 -0.106 0.000 2.612 38 A HA 0.648 4.963 4.320 -0.007 0.000 0.293 38 A C -1.446 176.217 177.584 0.131 0.000 1.075 38 A CA -0.784 51.086 52.037 -0.280 0.000 0.680 38 A CB 1.538 19.939 19.000 -0.998 0.000 1.279 38 A HN 0.719 nan 8.150 nan 0.000 0.411 39 D N -0.116 120.388 120.400 0.172 0.000 2.451 39 D HA 0.300 4.936 4.640 -0.007 0.000 0.259 39 D C 0.676 177.151 176.300 0.292 0.000 1.201 39 D CA -0.068 54.099 54.000 0.279 0.000 1.028 39 D CB 0.312 41.252 40.800 0.232 0.000 1.095 39 D HN 0.550 nan 8.370 nan 0.000 0.539 40 E N -0.750 119.593 120.200 0.237 0.000 2.085 40 E HA -0.136 4.210 4.350 -0.007 0.000 0.194 40 E C 1.984 178.699 176.600 0.191 0.000 0.994 40 E CA 0.961 57.497 56.400 0.226 0.000 0.801 40 E CB -0.165 29.610 29.700 0.125 0.000 0.743 40 E HN 0.482 nan 8.360 nan 0.000 0.453 41 I N 0.409 121.053 120.570 0.124 0.000 2.202 41 I HA -0.225 3.941 4.170 -0.007 0.000 0.242 41 I C 2.279 178.437 176.117 0.068 0.000 1.091 41 I CA 0.754 62.107 61.300 0.088 0.000 1.368 41 I CB -0.138 37.897 38.000 0.059 0.000 1.058 41 I HN -0.016 nan 8.210 nan 0.000 0.410 42 V N -0.546 119.384 119.914 0.027 0.000 2.626 42 V HA -0.240 3.876 4.120 -0.007 0.000 0.252 42 V C 2.052 178.061 176.094 -0.142 0.000 1.067 42 V CA 1.478 63.735 62.300 -0.071 0.000 1.081 42 V CB -0.701 31.044 31.823 -0.129 0.000 0.686 42 V HN 0.488 nan 8.190 nan 0.000 0.468 43 W N 0.939 122.189 121.300 -0.083 0.000 2.342 43 W HA -0.166 4.490 4.660 -0.007 0.000 0.297 43 W C 2.510 178.882 176.519 -0.246 0.000 1.213 43 W CA 1.594 58.794 57.345 -0.243 0.000 1.251 43 W CB -0.050 29.255 29.460 -0.258 0.000 1.136 43 W HN 0.164 nan 8.180 nan 0.000 0.526 44 K N -0.516 119.991 120.400 0.179 0.000 2.103 44 K HA -0.069 4.247 4.320 -0.007 0.000 0.204 44 K C 1.696 178.374 176.600 0.129 0.000 1.052 44 K CA 1.233 57.650 56.287 0.217 0.000 0.945 44 K CB -0.390 32.216 32.500 0.177 0.000 0.722 44 K HN 0.197 nan 8.250 nan 0.000 0.443 45 I N 0.234 120.837 120.570 0.055 0.000 2.353 45 I HA -0.179 3.987 4.170 -0.007 0.000 0.248 45 I C 1.921 178.038 176.117 0.000 0.000 1.119 45 I CA 1.249 62.563 61.300 0.024 0.000 1.417 45 I CB 0.152 38.153 38.000 0.001 0.000 1.078 45 I HN 0.162 nan 8.210 nan 0.000 0.421 46 A N -0.856 121.933 122.820 -0.053 0.000 2.377 46 A HA 0.327 4.643 4.320 -0.007 0.000 0.174 46 A C 1.951 179.446 177.584 -0.147 0.000 1.663 46 A CA 0.497 52.487 52.037 -0.079 0.000 1.219 46 A CB -0.809 18.130 19.000 -0.102 0.000 1.499 46 A HN 0.289 nan 8.150 nan 0.000 0.481 47 G N -0.221 108.394 108.800 -0.308 0.000 2.446 47 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.217 47 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.217 47 G C 1.379 176.212 174.900 -0.112 0.000 1.168 47 G CA 1.461 46.206 45.100 -0.591 0.000 0.771 47 G HN 0.554 nan 8.290 nan 0.000 0.551 48 H N 0.389 119.630 119.070 0.285 0.000 2.389 48 H HA -0.026 4.526 4.556 -0.007 0.000 0.299 48 H C 2.916 178.330 175.328 0.145 0.000 1.081 48 H CA 1.589 57.809 56.048 0.287 0.000 1.345 48 H CB -0.724 29.174 29.762 0.227 0.000 1.393 48 H HN 0.246 nan 8.280 nan 0.000 0.520 49 T N 1.411 116.075 114.554 0.184 0.000 2.720 49 T HA -0.089 4.256 4.350 -0.007 0.000 0.268 49 T C 2.372 177.118 174.700 0.076 0.000 1.037 49 T CA 1.032 63.196 62.100 0.107 0.000 1.144 49 T CB -0.231 68.674 68.868 0.061 0.000 0.864 49 T HN 0.226 nan 8.240 nan 0.000 0.444 50 I N 0.576 121.172 120.570 0.043 0.000 2.202 50 I HA -0.146 4.020 4.170 -0.007 0.000 0.242 50 I C 2.476 178.635 176.117 0.069 0.000 1.091 50 I CA 0.882 62.196 61.300 0.024 0.000 1.368 50 I CB -0.424 37.549 38.000 -0.046 0.000 1.058 50 I HN 0.082 nan 8.210 nan 0.000 0.410 51 V N 1.407 121.400 119.914 0.131 0.000 2.287 51 V HA -0.304 3.811 4.120 -0.007 0.000 0.248 51 V C 2.199 178.366 176.094 0.123 0.000 1.053 51 V CA 2.003 64.403 62.300 0.168 0.000 1.027 51 V CB -0.888 31.109 31.823 0.291 0.000 0.646 51 V HN 0.462 nan 8.190 nan 0.000 0.447 52 N N 0.132 118.907 118.700 0.124 0.000 2.061 52 N HA -0.178 4.557 4.740 -0.007 0.000 0.193 52 N C 1.799 177.344 175.510 0.058 0.000 1.030 52 N CA 1.496 54.597 53.050 0.085 0.000 0.856 52 N CB -0.393 38.142 38.487 0.081 0.000 1.023 52 N HN 0.507 nan 8.380 nan 0.000 0.424 53 E N 0.834 121.066 120.200 0.053 0.000 2.110 53 E HA -0.070 4.276 4.350 -0.007 0.000 0.193 53 E C 2.284 178.903 176.600 0.032 0.000 0.988 53 E CA 0.395 56.816 56.400 0.035 0.000 0.804 53 E CB -0.285 29.434 29.700 0.032 0.000 0.745 53 E HN 0.421 nan 8.360 nan 0.000 0.458 54 L N 0.652 121.900 121.223 0.043 0.000 2.056 54 L HA -0.143 4.193 4.340 -0.007 0.000 0.207 54 L C 2.485 179.375 176.870 0.033 0.000 1.078 54 L CA 1.106 55.969 54.840 0.037 0.000 0.749 54 L CB -0.326 41.763 42.059 0.049 0.000 0.901 54 L HN 0.035 nan 8.230 nan 0.000 0.433 55 K N 0.549 120.974 120.400 0.041 0.000 2.032 55 K HA -0.189 4.127 4.320 -0.007 0.000 0.209 55 K C 2.034 178.647 176.600 0.021 0.000 1.048 55 K CA 1.400 57.707 56.287 0.033 0.000 0.927 55 K CB -0.122 32.402 32.500 0.039 0.000 0.712 55 K HN 0.253 nan 8.250 nan 0.000 0.441 56 K N -0.215 120.197 120.400 0.020 0.000 2.360 56 K HA -0.098 4.218 4.320 -0.007 0.000 0.201 56 K C 1.662 178.264 176.600 0.004 0.000 1.046 56 K CA 1.081 57.374 56.287 0.011 0.000 0.940 56 K CB 0.012 32.518 32.500 0.010 0.000 0.748 56 K HN 0.235 nan 8.250 nan 0.000 0.465 57 G N 0.358 109.161 108.800 0.004 0.000 3.393 57 G HA2 -0.029 3.927 3.960 -0.007 0.000 0.255 57 G HA3 -0.029 3.927 3.960 -0.007 0.000 0.255 57 G C -0.289 174.610 174.900 -0.002 0.000 1.097 57 G CA -0.460 44.638 45.100 -0.004 0.000 0.780 57 G HN 0.172 nan 8.290 nan 0.000 0.540 58 N N -0.332 118.370 118.700 0.003 0.000 2.747 58 N HA -0.151 4.585 4.740 -0.007 0.000 0.249 58 N C -0.126 175.387 175.510 0.006 0.000 1.107 58 N CA 0.798 53.851 53.050 0.004 0.000 0.707 58 N CB -1.381 37.106 38.487 -0.001 0.000 1.054 58 N HN 0.433 nan 8.380 nan 0.000 0.555 59 I N 0.462 121.038 120.570 0.011 0.000 2.336 59 I HA 0.457 4.623 4.170 -0.007 0.000 0.292 59 I C 0.945 177.077 176.117 0.025 0.000 0.991 59 I CA -0.684 60.623 61.300 0.013 0.000 1.227 59 I CB 1.579 39.586 38.000 0.012 0.000 1.366 59 I HN 0.104 nan 8.210 nan 0.000 0.466 60 A N 5.262 128.097 122.820 0.025 0.000 2.304 60 A HA 0.824 5.139 4.320 -0.007 0.000 0.271 60 A C -0.151 177.461 177.584 0.047 0.000 1.091 60 A CA -0.307 51.750 52.037 0.033 0.000 0.812 60 A CB 0.697 19.713 19.000 0.027 0.000 1.056 60 A HN 0.848 nan 8.150 nan 0.000 0.489 61 A N 1.526 124.383 122.820 0.062 0.000 2.476 61 A HA 0.575 4.890 4.320 -0.007 0.000 0.280 61 A C -0.677 176.964 177.584 0.096 0.000 1.081 61 A CA -0.535 51.554 52.037 0.087 0.000 0.753 61 A CB 0.774 19.843 19.000 0.116 0.000 1.248 61 A HN 0.704 nan 8.150 nan 0.000 0.424 62 E N 1.875 122.129 120.200 0.091 0.000 2.290 62 E HA 0.176 4.521 4.350 -0.007 0.000 0.277 62 E C -0.359 176.324 176.600 0.138 0.000 1.035 62 E CA 0.199 56.650 56.400 0.085 0.000 0.873 62 E CB 0.887 30.629 29.700 0.070 0.000 1.029 62 E HN 0.669 nan 8.360 nan 0.000 0.419 63 E N 1.798 122.060 120.200 0.104 0.000 2.130 63 E HA 0.282 4.628 4.350 -0.007 0.000 0.284 63 E C -0.664 176.001 176.600 0.109 0.000 1.018 63 E CA -0.447 56.030 56.400 0.127 0.000 0.817 63 E CB 1.464 31.038 29.700 -0.209 0.000 1.078 63 E HN 0.090 nan 8.360 nan 0.000 0.396 64 V N 3.876 123.991 119.914 0.336 0.000 2.495 64 V HA 0.203 4.319 4.120 -0.007 0.000 0.298 64 V C -0.135 176.220 176.094 0.435 0.000 1.031 64 V CA -0.910 61.550 62.300 0.266 0.000 0.871 64 V CB 1.934 33.892 31.823 0.225 0.000 0.988 64 V HN 0.418 nan 8.190 nan 0.000 0.432 65 V N 5.610 125.682 119.914 0.263 0.000 2.348 65 V HA 0.286 4.402 4.120 -0.007 0.000 0.270 65 V C -0.120 176.151 176.094 0.296 0.000 1.037 65 V CA -0.404 62.091 62.300 0.326 0.000 0.872 65 V CB 0.906 32.795 31.823 0.110 0.000 1.002 65 V HN 0.692 nan 8.190 nan 0.000 0.464 66 F N 5.177 125.235 119.950 0.179 0.000 2.538 66 F HA 0.182 4.705 4.527 -0.007 0.000 0.371 66 F C 1.794 177.636 175.800 0.070 0.000 1.087 66 F CA 0.277 58.334 58.000 0.095 0.000 1.250 66 F CB 1.449 40.486 39.000 0.061 0.000 1.110 66 F HN 0.620 nan 8.300 nan 0.000 0.570 67 S N 3.615 118.975 115.700 -0.566 0.000 2.383 67 S HA 0.049 4.515 4.470 -0.007 0.000 0.229 67 S C 1.640 175.829 174.600 -0.685 0.000 1.030 67 S CA 1.077 58.966 58.200 -0.518 0.000 1.002 67 S CB -0.734 62.240 63.200 -0.376 0.000 0.829 67 S HN 1.836 nan 8.310 nan 0.000 0.467 68 G N -0.338 107.597 108.800 -1.441 0.000 2.296 68 G HA2 -0.094 3.861 3.960 -0.007 0.000 0.188 68 G HA3 -0.094 3.861 3.960 -0.007 0.000 0.188 68 G C -0.235 174.389 174.900 -0.459 0.000 1.000 68 G CA 0.128 44.786 45.100 -0.737 0.000 0.672 68 G HN 0.726 nan 8.290 nan 0.000 0.483 69 E N 0.474 120.365 120.200 -0.514 0.000 2.248 69 E HA 0.751 5.097 4.350 -0.007 0.000 0.267 69 E C 0.091 176.821 176.600 0.216 0.000 0.877 69 E CA -0.031 56.325 56.400 -0.074 0.000 0.759 69 E CB 1.520 31.172 29.700 -0.081 0.000 1.182 69 E HN 0.858 nan 8.360 nan 0.000 0.418 70 A N 3.535 126.545 122.820 0.317 0.000 2.990 70 A HA 0.451 4.767 4.320 -0.007 0.000 0.282 70 A C -0.199 177.539 177.584 0.257 0.000 1.688 70 A CA 0.065 52.311 52.037 0.349 0.000 1.391 70 A CB -0.995 18.192 19.000 0.312 0.000 1.112 70 A HN 0.516 nan 8.150 nan 0.000 0.588 71 S N 0.944 116.758 115.700 0.190 0.000 2.648 71 S HA 0.543 5.009 4.470 -0.007 0.000 0.305 71 S C 0.882 175.532 174.600 0.083 0.000 1.094 71 S CA -0.912 57.353 58.200 0.108 0.000 0.983 71 S CB 1.257 64.498 63.200 0.068 0.000 1.101 71 S HN 0.595 nan 8.310 nan 0.000 0.514 72 R N 0.986 121.510 120.500 0.040 0.000 2.081 72 R HA -0.074 4.262 4.340 -0.007 0.000 0.235 72 R C 1.666 177.991 176.300 0.042 0.000 1.131 72 R CA 1.657 57.778 56.100 0.034 0.000 0.960 72 R CB -0.603 29.701 30.300 0.007 0.000 0.856 72 R HN 0.600 nan 8.270 nan 0.000 0.436 73 N N 0.877 119.598 118.700 0.034 0.000 2.084 73 N HA -0.192 4.543 4.740 -0.007 0.000 0.190 73 N C 1.775 177.314 175.510 0.050 0.000 1.030 73 N CA 1.305 54.374 53.050 0.032 0.000 0.849 73 N CB -0.219 38.279 38.487 0.018 0.000 1.012 73 N HN 0.225 nan 8.380 nan 0.000 0.423 74 E N 1.126 121.367 120.200 0.069 0.000 2.051 74 E HA -0.078 4.268 4.350 -0.007 0.000 0.192 74 E C 1.935 178.611 176.600 0.126 0.000 0.991 74 E CA 0.717 57.180 56.400 0.106 0.000 0.799 74 E CB -0.248 29.546 29.700 0.157 0.000 0.748 74 E HN 0.043 nan 8.360 nan 0.000 0.449 75 V N 1.487 121.472 119.914 0.118 0.000 2.287 75 V HA -0.266 3.850 4.120 -0.007 0.000 0.248 75 V C 2.326 178.463 176.094 0.073 0.000 1.053 75 V CA 2.220 64.578 62.300 0.096 0.000 1.027 75 V CB -0.603 31.271 31.823 0.086 0.000 0.646 75 V HN 0.307 nan 8.190 nan 0.000 0.447 76 E N 0.020 120.256 120.200 0.061 0.000 2.058 76 E HA -0.264 4.082 4.350 -0.007 0.000 0.194 76 E C 2.334 178.963 176.600 0.048 0.000 0.997 76 E CA 1.557 57.986 56.400 0.048 0.000 0.801 76 E CB -0.376 29.347 29.700 0.038 0.000 0.746 76 E HN 0.553 nan 8.360 nan 0.000 0.450 77 R N 0.738 121.270 120.500 0.053 0.000 2.083 77 R HA -0.132 4.203 4.340 -0.007 0.000 0.237 77 R C 2.499 178.836 176.300 0.060 0.000 1.137 77 R CA 1.455 57.586 56.100 0.052 0.000 0.951 77 R CB -0.301 30.032 30.300 0.054 0.000 0.851 77 R HN 0.124 nan 8.270 nan 0.000 0.434 78 I N 0.676 121.293 120.570 0.078 0.000 2.315 78 I HA -0.185 3.980 4.170 -0.007 0.000 0.248 78 I C 2.597 178.750 176.117 0.059 0.000 1.117 78 I CA 1.066 62.414 61.300 0.080 0.000 1.404 78 I CB -0.375 37.686 38.000 0.101 0.000 1.071 78 I HN 0.306 nan 8.210 nan 0.000 0.419 79 A N 1.171 124.022 122.820 0.052 0.000 1.902 79 A HA -0.215 4.101 4.320 -0.007 0.000 0.217 79 A C 2.104 179.710 177.584 0.038 0.000 1.181 79 A CA 1.845 53.907 52.037 0.041 0.000 0.623 79 A CB -0.649 18.375 19.000 0.040 0.000 0.818 79 A HN 0.410 nan 8.150 nan 0.000 0.443 80 N N 0.251 118.974 118.700 0.038 0.000 2.084 80 N HA -0.124 4.611 4.740 -0.007 0.000 0.190 80 N C 1.725 177.255 175.510 0.033 0.000 1.030 80 N CA 1.684 54.753 53.050 0.032 0.000 0.849 80 N CB -0.492 38.013 38.487 0.030 0.000 1.012 80 N HN 0.565 nan 8.380 nan 0.000 0.423 81 I N 1.301 121.894 120.570 0.038 0.000 2.194 81 I HA -0.281 3.884 4.170 -0.007 0.000 0.246 81 I C 2.341 178.482 176.117 0.039 0.000 1.093 81 I CA 1.218 62.541 61.300 0.039 0.000 1.355 81 I CB -0.317 37.712 38.000 0.049 0.000 1.046 81 I HN 0.084 nan 8.210 nan 0.000 0.413 82 A N 0.861 123.706 122.820 0.042 0.000 1.898 82 A HA -0.185 4.130 4.320 -0.007 0.000 0.216 82 A C 2.378 179.982 177.584 0.032 0.000 1.181 82 A CA 1.364 53.425 52.037 0.039 0.000 0.620 82 A CB -0.520 18.503 19.000 0.038 0.000 0.819 82 A HN 0.324 nan 8.150 nan 0.000 0.442 83 R N -0.192 120.326 120.500 0.030 0.000 2.080 83 R HA -0.122 4.214 4.340 -0.007 0.000 0.236 83 R C 2.086 178.401 176.300 0.024 0.000 1.137 83 R CA 1.470 57.585 56.100 0.026 0.000 0.943 83 R CB -0.348 29.967 30.300 0.025 0.000 0.846 83 R HN 0.281 nan 8.270 nan 0.000 0.431 84 K N 0.849 121.263 120.400 0.024 0.000 2.074 84 K HA -0.119 4.196 4.320 -0.007 0.000 0.209 84 K C 1.969 178.582 176.600 0.021 0.000 1.048 84 K CA 1.708 58.008 56.287 0.021 0.000 0.926 84 K CB -0.524 31.988 32.500 0.020 0.000 0.713 84 K HN 0.229 nan 8.250 nan 0.000 0.444 85 A N 0.625 123.460 122.820 0.025 0.000 2.239 85 A HA -0.075 4.241 4.320 -0.007 0.000 0.209 85 A C 0.682 178.280 177.584 0.024 0.000 1.171 85 A CA 0.874 52.926 52.037 0.025 0.000 0.768 85 A CB -0.427 18.592 19.000 0.032 0.000 0.790 85 A HN 0.492 nan 8.150 nan 0.000 0.478 86 E N -2.425 117.789 120.200 0.023 0.000 2.637 86 E HA -0.212 4.134 4.350 -0.007 0.000 0.265 86 E C 0.209 176.823 176.600 0.023 0.000 1.073 86 E CA 0.055 56.468 56.400 0.021 0.000 0.778 86 E CB -1.696 28.014 29.700 0.017 0.000 1.362 86 E HN 0.849 nan 8.360 nan 0.000 0.413 87 A N 0.084 122.921 122.820 0.028 0.000 2.450 87 A HA 0.561 4.877 4.320 -0.007 0.000 0.255 87 A C 1.110 178.713 177.584 0.032 0.000 1.096 87 A CA 0.587 52.643 52.037 0.031 0.000 0.778 87 A CB 0.818 19.841 19.000 0.038 0.000 1.031 87 A HN 0.575 nan 8.150 nan 0.000 0.494 88 A N 2.700 125.539 122.820 0.031 0.000 2.252 88 A HA 0.505 4.821 4.320 -0.007 0.000 0.213 88 A C 0.488 178.109 177.584 0.062 0.000 1.188 88 A CA 0.385 52.444 52.037 0.036 0.000 0.863 88 A CB 0.048 19.060 19.000 0.020 0.000 0.893 88 A HN 0.709 nan 8.150 nan 0.000 0.495 89 I N 0.321 120.928 120.570 0.063 0.000 2.533 89 I HA 0.388 4.554 4.170 -0.007 0.000 0.290 89 I C -1.275 174.885 176.117 0.072 0.000 1.056 89 I CA -0.913 60.449 61.300 0.102 0.000 1.057 89 I CB 2.481 40.533 38.000 0.086 0.000 1.240 89 I HN -0.198 nan 8.210 nan 0.000 0.423 90 V N 6.941 126.893 119.914 0.063 0.000 2.417 90 V HA 0.490 4.605 4.120 -0.007 0.000 0.291 90 V C -0.156 175.938 176.094 0.000 0.000 1.024 90 V CA -0.436 61.874 62.300 0.017 0.000 0.861 90 V CB 1.924 33.735 31.823 -0.020 0.000 0.985 90 V HN 0.454 nan 8.190 nan 0.000 0.436 91 I N 4.138 124.699 120.570 -0.014 0.000 2.382 91 I HA 0.552 4.718 4.170 -0.007 0.000 0.286 91 I C 0.669 176.729 176.117 -0.095 0.000 1.002 91 I CA -0.299 60.975 61.300 -0.044 0.000 1.135 91 I CB 1.777 39.759 38.000 -0.029 0.000 1.288 91 I HN 0.710 nan 8.210 nan 0.000 0.448 92 G N 5.757 114.482 108.800 -0.124 0.000 2.335 92 G HA2 0.595 4.551 3.960 -0.007 0.000 0.316 92 G HA3 0.595 4.551 3.960 -0.007 0.000 0.316 92 G C -0.809 173.980 174.900 -0.184 0.000 1.129 92 G CA -0.310 44.687 45.100 -0.171 0.000 0.899 92 G HN 0.338 nan 8.290 nan 0.000 0.448 93 V N 2.151 121.927 119.914 -0.230 0.000 2.443 93 V HA 0.928 5.043 4.120 -0.007 0.000 0.293 93 V C 0.648 176.611 176.094 -0.218 0.000 1.021 93 V CA 0.522 62.682 62.300 -0.234 0.000 0.848 93 V CB 0.596 32.225 31.823 -0.325 0.000 0.998 93 V HN 1.478 nan 8.190 nan 0.000 0.424 94 G N 3.521 112.228 108.800 -0.156 0.000 2.334 94 G HA2 0.453 4.409 3.960 -0.007 0.000 0.249 94 G HA3 0.453 4.409 3.960 -0.007 0.000 0.249 94 G C -0.077 174.779 174.900 -0.074 0.000 1.327 94 G CA 0.027 45.060 45.100 -0.111 0.000 0.979 94 G HN 1.019 nan 8.290 nan 0.000 0.471 95 G N -0.901 107.874 108.800 -0.042 0.000 2.525 95 G HA2 0.563 4.519 3.960 -0.007 0.000 0.287 95 G HA3 0.563 4.519 3.960 -0.007 0.000 0.287 95 G C 1.469 176.348 174.900 -0.034 0.000 1.350 95 G CA 0.618 45.707 45.100 -0.018 0.000 1.039 95 G HN 1.745 nan 8.290 nan 0.000 0.513 96 G N -0.370 108.421 108.800 -0.015 0.000 2.513 96 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.219 96 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.219 96 G C 1.678 176.565 174.900 -0.023 0.000 1.160 96 G CA 1.269 46.355 45.100 -0.024 0.000 0.767 96 G HN 0.576 nan 8.290 nan 0.000 0.571 97 K N -0.257 120.148 120.400 0.009 0.000 2.097 97 K HA -0.051 4.265 4.320 -0.007 0.000 0.206 97 K C 2.774 179.279 176.600 -0.158 0.000 1.049 97 K CA 1.509 57.823 56.287 0.046 0.000 0.933 97 K CB -0.292 32.312 32.500 0.174 0.000 0.717 97 K HN 0.255 nan 8.250 nan 0.000 0.442 98 T N 2.054 116.424 114.554 -0.305 0.000 2.777 98 T HA -0.063 4.283 4.350 -0.007 0.000 0.266 98 T C 1.891 176.319 174.700 -0.453 0.000 1.040 98 T CA 0.968 62.623 62.100 -0.743 0.000 1.141 98 T CB -0.151 68.444 68.868 -0.455 0.000 0.868 98 T HN 0.104 nan 8.240 nan 0.000 0.444 99 L N 0.820 121.898 121.223 -0.242 0.000 2.056 99 L HA -0.085 4.251 4.340 -0.007 0.000 0.207 99 L C 2.446 179.238 176.870 -0.130 0.000 1.078 99 L CA 1.150 55.890 54.840 -0.168 0.000 0.749 99 L CB -0.655 41.342 42.059 -0.104 0.000 0.901 99 L HN 0.125 nan 8.230 nan 0.000 0.433 100 D N -0.357 119.994 120.400 -0.083 0.000 2.144 100 D HA -0.137 4.498 4.640 -0.007 0.000 0.199 100 D C 2.222 178.511 176.300 -0.018 0.000 0.984 100 D CA 1.453 55.451 54.000 -0.003 0.000 0.834 100 D CB -0.137 40.704 40.800 0.067 0.000 0.955 100 D HN 0.208 nan 8.370 nan 0.000 0.465 101 T N 0.295 114.786 114.554 -0.105 0.000 2.746 101 T HA -0.105 4.241 4.350 -0.007 0.000 0.267 101 T C 1.993 176.627 174.700 -0.110 0.000 1.039 101 T CA 1.426 63.469 62.100 -0.096 0.000 1.142 101 T CB -0.298 68.422 68.868 -0.246 0.000 0.866 101 T HN 0.183 nan 8.240 nan 0.000 0.444 102 A N 1.835 124.547 122.820 -0.181 0.000 1.933 102 A HA -0.146 4.170 4.320 -0.007 0.000 0.218 102 A C 2.242 179.734 177.584 -0.152 0.000 1.175 102 A CA 1.604 53.550 52.037 -0.152 0.000 0.628 102 A CB -0.448 18.449 19.000 -0.171 0.000 0.814 102 A HN 0.474 nan 8.150 nan 0.000 0.444 103 K N -0.303 119.989 120.400 -0.180 0.000 2.097 103 K HA -0.068 4.248 4.320 -0.007 0.000 0.206 103 K C 2.289 178.656 176.600 -0.389 0.000 1.049 103 K CA 1.127 57.213 56.287 -0.334 0.000 0.933 103 K CB -0.317 31.971 32.500 -0.354 0.000 0.717 103 K HN 0.455 nan 8.250 nan 0.000 0.442 104 A N 1.020 123.775 122.820 -0.109 0.000 1.898 104 A HA -0.104 4.211 4.320 -0.007 0.000 0.216 104 A C 2.387 179.974 177.584 0.005 0.000 1.181 104 A CA 1.277 53.348 52.037 0.057 0.000 0.620 104 A CB -0.623 18.459 19.000 0.137 0.000 0.819 104 A HN 0.059 nan 8.150 nan 0.000 0.442 105 V N 0.001 119.902 119.914 -0.021 0.000 2.295 105 V HA -0.264 3.852 4.120 -0.007 0.000 0.246 105 V C 3.052 179.126 176.094 -0.033 0.000 1.049 105 V CA 1.983 64.277 62.300 -0.010 0.000 1.024 105 V CB -1.258 30.560 31.823 -0.008 0.000 0.648 105 V HN 0.608 nan 8.190 nan 0.000 0.447 106 A N -0.125 122.643 122.820 -0.086 0.000 1.972 106 A HA -0.291 4.025 4.320 -0.007 0.000 0.219 106 A C 2.035 179.569 177.584 -0.083 0.000 1.169 106 A CA 2.126 54.108 52.037 -0.091 0.000 0.635 106 A CB -0.642 18.270 19.000 -0.146 0.000 0.810 106 A HN 0.590 nan 8.150 nan 0.000 0.446 107 D N -0.480 119.852 120.400 -0.113 0.000 2.117 107 D HA -0.128 4.508 4.640 -0.007 0.000 0.198 107 D C 1.870 178.190 176.300 0.032 0.000 0.982 107 D CA 1.234 55.214 54.000 -0.033 0.000 0.828 107 D CB -0.067 40.766 40.800 0.056 0.000 0.967 107 D HN 0.372 nan 8.370 nan 0.000 0.464 108 E N -0.264 119.957 120.200 0.035 0.000 2.153 108 E HA -0.097 4.248 4.350 -0.007 0.000 0.194 108 E C 2.020 178.639 176.600 0.031 0.000 0.988 108 E CA 0.625 57.051 56.400 0.043 0.000 0.811 108 E CB -0.005 29.720 29.700 0.042 0.000 0.746 108 E HN 0.457 nan 8.360 nan 0.000 0.466 109 L N 0.142 121.377 121.223 0.020 0.000 2.616 109 L HA 0.084 4.420 4.340 -0.007 0.000 0.229 109 L C -0.036 176.847 176.870 0.022 0.000 1.110 109 L CA -0.119 54.734 54.840 0.021 0.000 0.884 109 L CB 0.148 42.219 42.059 0.019 0.000 1.115 109 L HN -0.118 nan 8.230 nan 0.000 0.481 110 D N 1.038 121.447 120.400 0.017 0.000 2.723 110 D HA -0.149 4.486 4.640 -0.007 0.000 0.236 110 D C 0.335 176.650 176.300 0.026 0.000 1.138 110 D CA 0.932 54.943 54.000 0.019 0.000 0.676 110 D CB -0.505 40.312 40.800 0.028 0.000 1.069 110 D HN 0.403 nan 8.370 nan 0.000 0.430 111 A N -0.106 122.725 122.820 0.017 0.000 2.269 111 A HA 0.553 4.868 4.320 -0.007 0.000 0.319 111 A C -0.275 177.347 177.584 0.062 0.000 1.110 111 A CA -0.590 51.476 52.037 0.048 0.000 0.847 111 A CB 0.840 19.864 19.000 0.039 0.000 1.161 111 A HN 0.193 nan 8.150 nan 0.000 0.497 112 Y N 0.449 120.734 120.300 -0.025 0.000 2.425 112 Y HA 0.454 5.000 4.550 -0.007 0.000 0.331 112 Y C -0.064 175.810 175.900 -0.044 0.000 1.157 112 Y CA 0.212 58.295 58.100 -0.028 0.000 1.372 112 Y CB 0.470 38.921 38.460 -0.014 0.000 1.253 112 Y HN 0.561 nan 8.280 nan 0.000 0.536 113 I N 6.830 127.194 120.570 -0.345 0.000 2.436 113 I HA 0.483 4.649 4.170 -0.007 0.000 0.289 113 I C -1.645 174.320 176.117 -0.253 0.000 1.010 113 I CA -0.835 60.334 61.300 -0.218 0.000 1.098 113 I CB 1.105 38.972 38.000 -0.221 0.000 1.266 113 I HN 0.386 nan 8.210 nan 0.000 0.434 114 V N 8.265 128.122 119.914 -0.095 0.000 2.417 114 V HA 0.457 4.573 4.120 -0.007 0.000 0.291 114 V C -0.102 175.932 176.094 -0.099 0.000 1.024 114 V CA -0.634 61.624 62.300 -0.071 0.000 0.861 114 V CB 1.630 33.471 31.823 0.030 0.000 0.985 114 V HN 0.452 nan 8.190 nan 0.000 0.436 115 I N 5.478 125.979 120.570 -0.115 0.000 2.362 115 I HA 0.421 4.587 4.170 -0.007 0.000 0.289 115 I C -0.314 175.736 176.117 -0.112 0.000 0.994 115 I CA -0.445 60.788 61.300 -0.112 0.000 1.158 115 I CB 1.837 39.778 38.000 -0.098 0.000 1.315 115 I HN 0.283 nan 8.210 nan 0.000 0.451 116 V N 8.806 128.652 119.914 -0.114 0.000 2.305 116 V HA 0.284 4.400 4.120 -0.007 0.000 0.275 116 V C -2.231 173.801 176.094 -0.104 0.000 1.020 116 V CA -1.442 60.789 62.300 -0.114 0.000 0.811 116 V CB 1.517 33.269 31.823 -0.118 0.000 1.031 116 V HN 0.554 nan 8.190 nan 0.000 0.439 117 P HA 0.218 nan 4.420 nan 0.000 0.280 117 P C 0.603 177.870 177.300 -0.055 0.000 1.244 117 P CA -0.030 63.035 63.100 -0.059 0.000 0.784 117 P CB 1.447 33.132 31.700 -0.025 0.000 0.913 118 T N -0.712 113.811 114.554 -0.052 0.000 3.105 118 T HA 0.547 4.893 4.350 -0.007 0.000 0.253 118 T C 0.487 175.178 174.700 -0.016 0.000 1.047 118 T CA -0.262 61.812 62.100 -0.042 0.000 0.944 118 T CB 0.001 68.835 68.868 -0.058 0.000 1.016 118 T HN 0.568 nan 8.240 nan 0.000 0.544 119 A N 0.333 123.151 122.820 -0.003 0.000 2.594 119 A HA 0.844 5.160 4.320 -0.007 0.000 0.295 119 A C -0.435 177.166 177.584 0.028 0.000 1.071 119 A CA -0.648 51.400 52.037 0.018 0.000 0.685 119 A CB 0.988 20.004 19.000 0.026 0.000 1.285 119 A HN 0.563 nan 8.150 nan 0.000 0.405 120 A N 1.121 123.967 122.820 0.044 0.000 3.245 120 A HA 0.510 4.825 4.320 -0.007 0.000 0.282 120 A C 0.992 178.615 177.584 0.066 0.000 1.417 120 A CA 0.435 52.507 52.037 0.058 0.000 1.149 120 A CB -1.037 18.002 19.000 0.065 0.000 1.155 120 A HN 1.645 nan 8.150 nan 0.000 0.602 121 S N -0.590 115.147 115.700 0.061 0.000 2.503 121 S HA 0.198 4.664 4.470 -0.007 0.000 0.215 121 S C 0.856 175.511 174.600 0.092 0.000 1.003 121 S CA 0.725 58.968 58.200 0.073 0.000 0.910 121 S CB -0.252 62.987 63.200 0.066 0.000 0.790 121 S HN 1.123 nan 8.310 nan 0.000 0.514 122 T N -0.365 114.235 114.554 0.077 0.000 2.739 122 T HA 0.467 4.812 4.350 -0.007 0.000 0.303 122 T C -1.635 173.102 174.700 0.063 0.000 1.389 122 T CA -0.290 61.859 62.100 0.082 0.000 1.001 122 T CB 1.281 70.145 68.868 -0.007 0.000 1.436 122 T HN 0.030 nan 8.240 nan 0.000 0.500 123 D N -0.030 120.400 120.400 0.049 0.000 2.460 123 D HA 0.433 5.068 4.640 -0.007 0.000 0.229 123 D C 1.675 178.046 176.300 0.119 0.000 1.170 123 D CA 0.035 54.095 54.000 0.100 0.000 0.827 123 D CB -0.146 40.757 40.800 0.172 0.000 0.973 123 D HN 0.707 nan 8.370 nan 0.000 0.496 124 A N 1.381 124.221 122.820 0.033 0.000 1.933 124 A HA -0.038 4.278 4.320 -0.007 0.000 0.218 124 A C -0.094 177.529 177.584 0.064 0.000 1.175 124 A CA 0.842 52.903 52.037 0.039 0.000 0.628 124 A CB -1.308 17.681 19.000 -0.019 0.000 0.814 124 A HN 0.253 nan 8.150 nan 0.000 0.444 125 P HA -0.212 nan 4.420 nan 0.000 0.217 125 P C 1.597 178.923 177.300 0.043 0.000 1.158 125 P CA 2.462 65.587 63.100 0.042 0.000 0.887 125 P CB -0.303 31.434 31.700 0.062 0.000 0.792 126 T N -4.870 109.723 114.554 0.066 0.000 3.081 126 T HA 0.101 4.447 4.350 -0.007 0.000 0.250 126 T C 0.854 175.546 174.700 -0.013 0.000 1.100 126 T CA -0.015 62.100 62.100 0.025 0.000 1.038 126 T CB -0.723 68.148 68.868 0.004 0.000 0.962 126 T HN 0.165 nan 8.240 nan 0.000 0.516 127 S N 0.846 116.565 115.700 0.032 0.000 2.601 127 S HA 0.642 5.108 4.470 -0.007 0.000 0.271 127 S C 0.725 175.349 174.600 0.040 0.000 1.305 127 S CA -0.443 57.763 58.200 0.009 0.000 1.022 127 S CB 1.178 64.462 63.200 0.140 0.000 0.940 127 S HN 0.464 nan 8.310 nan 0.000 0.525 128 A N 2.075 124.913 122.820 0.030 0.000 2.929 128 A HA 0.540 4.856 4.320 -0.007 0.000 0.279 128 A C 0.057 177.730 177.584 0.150 0.000 1.418 128 A CA -0.616 51.510 52.037 0.148 0.000 1.035 128 A CB -1.502 17.562 19.000 0.106 0.000 1.047 128 A HN 1.203 nan 8.150 nan 0.000 0.609 129 L N -4.999 116.277 121.223 0.089 0.000 2.540 129 L HA 0.868 5.203 4.340 -0.007 0.000 0.256 129 L C -0.763 176.127 176.870 0.032 0.000 1.001 129 L CA -0.490 54.237 54.840 -0.190 0.000 0.843 129 L CB 1.662 43.360 42.059 -0.602 0.000 1.436 129 L HN -0.158 nan 8.230 nan 0.000 0.410 130 S N 0.339 116.024 115.700 -0.025 0.000 2.542 130 S HA 0.808 5.274 4.470 -0.007 0.000 0.293 130 S C -0.838 173.800 174.600 0.063 0.000 1.089 130 S CA -0.690 57.569 58.200 0.098 0.000 0.961 130 S CB 2.162 65.478 63.200 0.194 0.000 1.062 130 S HN 0.543 nan 8.310 nan 0.000 0.483 131 V N 3.906 123.904 119.914 0.139 0.000 2.350 131 V HA 0.395 4.511 4.120 -0.007 0.000 0.276 131 V C -0.482 175.660 176.094 0.080 0.000 1.028 131 V CA -0.605 61.786 62.300 0.153 0.000 0.860 131 V CB 0.750 32.747 31.823 0.291 0.000 0.990 131 V HN 0.684 nan 8.190 nan 0.000 0.453 132 I N 5.426 125.896 120.570 -0.168 0.000 2.385 132 I HA 0.475 4.641 4.170 -0.007 0.000 0.294 132 I C -0.298 175.549 176.117 -0.450 0.000 0.988 132 I CA -0.438 60.767 61.300 -0.159 0.000 1.265 132 I CB 1.126 39.023 38.000 -0.171 0.000 1.388 132 I HN 0.477 nan 8.210 nan 0.000 0.480 133 Y N 2.463 122.686 120.300 -0.130 0.000 2.621 133 Y HA 0.402 4.948 4.550 -0.007 0.000 0.334 133 Y C 0.927 176.754 175.900 -0.123 0.000 1.074 133 Y CA -0.808 57.208 58.100 -0.141 0.000 1.149 133 Y CB 1.257 39.698 38.460 -0.031 0.000 1.302 133 Y HN 0.592 nan 8.280 nan 0.000 0.501 134 S N -0.417 115.308 115.700 0.042 0.000 2.614 134 S HA 0.084 4.549 4.470 -0.007 0.000 0.265 134 S C 0.485 175.109 174.600 0.039 0.000 1.303 134 S CA -0.495 57.706 58.200 0.001 0.000 1.000 134 S CB 0.644 63.832 63.200 -0.020 0.000 0.935 134 S HN 0.682 nan 8.310 nan 0.000 0.551 135 D N 1.185 121.591 120.400 0.010 0.000 2.221 135 D HA -0.146 4.490 4.640 -0.007 0.000 0.204 135 D C 1.168 177.465 176.300 -0.005 0.000 0.982 135 D CA 1.874 55.875 54.000 0.001 0.000 0.857 135 D CB -0.444 40.351 40.800 -0.009 0.000 0.934 135 D HN 0.911 nan 8.370 nan 0.000 0.475 136 D N -0.985 119.415 120.400 0.001 0.000 2.349 136 D HA 0.134 4.770 4.640 -0.007 0.000 0.224 136 D C 1.345 177.646 176.300 0.002 0.000 1.029 136 D CA 0.693 54.692 54.000 -0.003 0.000 0.879 136 D CB 0.026 40.824 40.800 -0.004 0.000 0.906 136 D HN 0.162 nan 8.370 nan 0.000 0.528 137 G N -0.781 108.035 108.800 0.027 0.000 2.131 137 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.201 137 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.201 137 G C -0.119 174.856 174.900 0.125 0.000 1.000 137 G CA -0.005 45.113 45.100 0.029 0.000 0.680 137 G HN 0.351 nan 8.290 nan 0.000 0.514 138 V N 1.315 121.312 119.914 0.139 0.000 2.435 138 V HA 0.635 4.751 4.120 -0.007 0.000 0.290 138 V C 0.729 176.892 176.094 0.115 0.000 1.030 138 V CA -0.996 61.369 62.300 0.108 0.000 0.881 138 V CB 1.336 33.164 31.823 0.009 0.000 0.983 138 V HN 0.475 nan 8.190 nan 0.000 0.445 139 F N 3.847 123.767 119.950 -0.051 0.000 2.629 139 F HA 0.055 4.578 4.527 -0.007 0.000 0.369 139 F C 1.080 176.690 175.800 -0.316 0.000 1.125 139 F CA 1.135 58.873 58.000 -0.436 0.000 1.330 139 F CB 0.530 39.309 39.000 -0.369 0.000 1.071 139 F HN 0.772 nan 8.300 nan 0.000 0.595 140 E N 1.617 120.754 120.200 -1.773 0.000 2.713 140 E HA 0.180 4.526 4.350 -0.007 0.000 0.201 140 E C -0.463 175.304 176.600 -1.388 0.000 0.935 140 E CA 0.580 56.297 56.400 -1.137 0.000 1.273 140 E CB 0.655 29.990 29.700 -0.609 0.000 1.221 140 E HN 0.712 nan 8.360 nan 0.000 0.547 141 S N -1.636 113.108 115.700 -1.593 0.000 2.683 141 S HA 0.427 4.893 4.470 -0.007 0.000 0.269 141 S C -1.573 172.616 174.600 -0.686 0.000 1.165 141 S CA -0.934 56.741 58.200 -0.875 0.000 0.840 141 S CB 0.567 63.559 63.200 -0.347 0.000 1.169 141 S HN 0.124 nan 8.310 nan 0.000 0.490 142 Y N 0.068 120.423 120.300 0.092 0.000 2.487 142 Y HA 0.818 5.364 4.550 -0.007 0.000 0.337 142 Y C 0.550 176.423 175.900 -0.046 0.000 1.076 142 Y CA -0.926 57.188 58.100 0.023 0.000 1.115 142 Y CB 1.258 39.790 38.460 0.121 0.000 1.235 142 Y HN 0.558 nan 8.280 nan 0.000 0.468 143 R N 2.706 123.134 120.500 -0.121 0.000 2.422 143 R HA 0.376 4.712 4.340 -0.007 0.000 0.307 143 R C -2.065 173.847 176.300 -0.646 0.000 1.004 143 R CA -0.771 55.200 56.100 -0.215 0.000 0.882 143 R CB 0.339 30.547 30.300 -0.153 0.000 1.164 143 R HN 0.577 nan 8.270 nan 0.000 0.489 144 F N 3.463 123.156 119.950 -0.428 0.000 2.397 144 F HA 0.457 4.979 4.527 -0.008 0.000 0.331 144 F C 0.184 175.579 175.800 -0.674 0.000 1.090 144 F CA -0.330 57.385 58.000 -0.475 0.000 1.065 144 F CB 0.798 39.687 39.000 -0.186 0.000 1.184 144 F HN 0.313 nan 8.300 nan 0.000 0.499 145 Y N 0.096 120.491 120.300 0.159 0.000 2.587 145 Y HA 0.417 4.962 4.550 -0.007 0.000 0.337 145 Y C 0.921 176.863 175.900 0.070 0.000 1.065 145 Y CA -1.324 56.827 58.100 0.085 0.000 1.126 145 Y CB 1.022 39.498 38.460 0.027 0.000 1.279 145 Y HN 0.377 nan 8.280 nan 0.000 0.489 146 K N 0.483 121.014 120.400 0.218 0.000 2.432 146 K HA 0.010 4.326 4.320 -0.007 0.000 0.196 146 K C -0.413 176.241 176.600 0.091 0.000 1.038 146 K CA 0.512 56.870 56.287 0.118 0.000 0.986 146 K CB 0.052 32.604 32.500 0.087 0.000 0.782 146 K HN 0.576 nan 8.250 nan 0.000 0.485 147 K N -0.951 119.515 120.400 0.111 0.000 2.508 147 K HA 0.300 4.615 4.320 -0.007 0.000 0.260 147 K C -0.986 175.631 176.600 0.028 0.000 0.949 147 K CA -0.854 55.458 56.287 0.040 0.000 0.834 147 K CB 1.438 33.936 32.500 -0.003 0.000 1.365 147 K HN -0.246 nan 8.250 nan 0.000 0.437 148 N N 1.529 120.217 118.700 -0.021 0.000 2.408 148 N HA 0.266 5.002 4.740 -0.007 0.000 0.260 148 N C -2.420 173.033 175.510 -0.095 0.000 1.242 148 N CA -1.417 51.606 53.050 -0.045 0.000 0.959 148 N CB 0.780 39.221 38.487 -0.076 0.000 1.201 148 N HN 0.427 nan 8.380 nan 0.000 0.511 149 P HA 0.004 nan 4.420 nan 0.000 0.267 149 P C 0.083 177.262 177.300 -0.202 0.000 1.200 149 P CA 0.115 63.111 63.100 -0.175 0.000 0.772 149 P CB 0.652 32.266 31.700 -0.143 0.000 0.855 150 D N 0.666 120.859 120.400 -0.344 0.000 2.162 150 D HA -0.016 4.620 4.640 -0.007 0.000 0.203 150 D C 0.435 176.565 176.300 -0.285 0.000 0.967 150 D CA 1.482 55.226 54.000 -0.427 0.000 0.840 150 D CB 0.192 40.337 40.800 -1.092 0.000 0.972 150 D HN 0.122 nan 8.370 nan 0.000 0.482 151 L N 0.633 121.694 121.223 -0.269 0.000 2.470 151 L HA 0.312 4.648 4.340 -0.007 0.000 0.268 151 L C -1.514 175.271 176.870 -0.143 0.000 0.964 151 L CA -0.665 54.088 54.840 -0.144 0.000 0.839 151 L CB 2.401 44.430 42.059 -0.050 0.000 1.276 151 L HN -0.358 nan 8.230 nan 0.000 0.403 152 V N 6.355 126.187 119.914 -0.137 0.000 2.409 152 V HA 0.517 4.632 4.120 -0.007 0.000 0.291 152 V C -0.336 175.576 176.094 -0.303 0.000 1.020 152 V CA -0.420 61.793 62.300 -0.144 0.000 0.848 152 V CB 1.608 33.433 31.823 0.004 0.000 0.990 152 V HN 0.611 nan 8.190 nan 0.000 0.430 153 L N 5.766 126.826 121.223 -0.272 0.000 2.316 153 L HA 0.591 4.926 4.340 -0.007 0.000 0.280 153 L C -0.826 175.889 176.870 -0.257 0.000 1.006 153 L CA -0.613 54.040 54.840 -0.313 0.000 0.836 153 L CB 1.975 43.893 42.059 -0.235 0.000 1.221 153 L HN 0.383 nan 8.230 nan 0.000 0.418 154 V N 2.019 121.743 119.914 -0.317 0.000 2.313 154 V HA 0.242 4.358 4.120 -0.007 0.000 0.278 154 V C -0.321 175.692 176.094 -0.135 0.000 1.017 154 V CA -0.583 61.593 62.300 -0.207 0.000 0.823 154 V CB 1.640 33.323 31.823 -0.234 0.000 1.010 154 V HN 0.576 nan 8.190 nan 0.000 0.443 155 D N 3.724 124.074 120.400 -0.085 0.000 2.359 155 D HA 0.144 4.780 4.640 -0.007 0.000 0.230 155 D C 1.395 177.677 176.300 -0.031 0.000 1.118 155 D CA -0.052 53.917 54.000 -0.051 0.000 0.844 155 D CB 2.023 42.800 40.800 -0.039 0.000 1.059 155 D HN 0.663 nan 8.370 nan 0.000 0.493 156 T N 1.496 116.037 114.554 -0.022 0.000 3.035 156 T HA -0.154 4.192 4.350 -0.007 0.000 0.268 156 T C 1.638 176.335 174.700 -0.005 0.000 1.109 156 T CA 0.684 62.779 62.100 -0.008 0.000 1.119 156 T CB 0.231 69.097 68.868 -0.004 0.000 0.900 156 T HN 0.200 nan 8.240 nan 0.000 0.503 157 K N 1.374 121.770 120.400 -0.007 0.000 2.062 157 K HA 0.094 4.409 4.320 -0.007 0.000 0.205 157 K C 2.048 178.646 176.600 -0.003 0.000 1.051 157 K CA 0.902 57.187 56.287 -0.003 0.000 0.941 157 K CB -0.616 31.883 32.500 -0.002 0.000 0.719 157 K HN 0.268 nan 8.250 nan 0.000 0.440 158 I N 1.221 121.787 120.570 -0.008 0.000 2.226 158 I HA -0.223 3.942 4.170 -0.007 0.000 0.245 158 I C 1.987 178.101 176.117 -0.005 0.000 1.100 158 I CA 1.059 62.353 61.300 -0.010 0.000 1.374 158 I CB -0.805 37.183 38.000 -0.021 0.000 1.057 158 I HN 0.162 nan 8.210 nan 0.000 0.413 159 I N 1.077 121.646 120.570 -0.003 0.000 2.439 159 I HA -0.147 4.019 4.170 -0.007 0.000 0.251 159 I C 2.712 178.838 176.117 0.014 0.000 1.139 159 I CA 1.070 62.375 61.300 0.008 0.000 1.438 159 I CB -1.487 36.523 38.000 0.016 0.000 1.085 159 I HN 0.087 nan 8.210 nan 0.000 0.427 160 A N 0.724 123.549 122.820 0.009 0.000 2.070 160 A HA -0.156 4.160 4.320 -0.007 0.000 0.220 160 A C 1.920 179.506 177.584 0.004 0.000 1.159 160 A CA 1.353 53.394 52.037 0.007 0.000 0.656 160 A CB -0.553 18.449 19.000 0.003 0.000 0.800 160 A HN 0.460 nan 8.150 nan 0.000 0.453 161 N N -0.319 118.383 118.700 0.004 0.000 2.280 161 N HA 0.210 4.946 4.740 -0.007 0.000 0.192 161 N C 0.495 176.009 175.510 0.007 0.000 1.109 161 N CA 0.603 53.655 53.050 0.003 0.000 0.855 161 N CB 0.196 38.685 38.487 0.004 0.000 0.974 161 N HN 0.457 nan 8.380 nan 0.000 0.482 162 A N 1.999 124.826 122.820 0.012 0.000 2.332 162 A HA 0.426 4.742 4.320 -0.007 0.000 0.258 162 A C -2.251 175.347 177.584 0.023 0.000 1.087 162 A CA -1.053 50.995 52.037 0.018 0.000 0.802 162 A CB -0.135 18.878 19.000 0.021 0.000 1.042 162 A HN -0.086 nan 8.150 nan 0.000 0.489 163 P HA 0.048 nan 4.420 nan 0.000 0.261 163 P C -1.934 175.400 177.300 0.056 0.000 1.173 163 P CA -0.513 62.607 63.100 0.033 0.000 0.760 163 P CB 0.123 31.846 31.700 0.038 0.000 0.783 164 P HA -0.170 nan 4.420 nan 0.000 0.217 164 P C 1.501 178.943 177.300 0.237 0.000 1.148 164 P CA 1.317 64.481 63.100 0.106 0.000 0.828 164 P CB -0.040 31.636 31.700 -0.040 0.000 0.783 165 R N -0.098 120.500 120.500 0.164 0.000 2.127 165 R HA -0.106 4.230 4.340 -0.007 0.000 0.238 165 R C 1.985 178.351 176.300 0.110 0.000 1.134 165 R CA 1.145 57.331 56.100 0.143 0.000 0.975 165 R CB -0.713 29.642 30.300 0.092 0.000 0.865 165 R HN 0.211 nan 8.270 nan 0.000 0.447 166 L N 0.259 121.540 121.223 0.098 0.000 2.179 166 L HA -0.121 4.215 4.340 -0.007 0.000 0.208 166 L C 2.310 179.233 176.870 0.090 0.000 1.096 166 L CA 0.316 55.205 54.840 0.081 0.000 0.779 166 L CB -0.248 41.849 42.059 0.064 0.000 0.922 166 L HN 0.247 nan 8.230 nan 0.000 0.443 167 L N 0.114 121.408 121.223 0.117 0.000 2.072 167 L HA -0.062 4.274 4.340 -0.007 0.000 0.205 167 L C 2.665 179.593 176.870 0.097 0.000 1.079 167 L CA 1.763 56.676 54.840 0.122 0.000 0.752 167 L CB -0.490 41.672 42.059 0.171 0.000 0.906 167 L HN 0.117 nan 8.230 nan 0.000 0.436 168 A N -1.286 121.591 122.820 0.094 0.000 1.908 168 A HA -0.211 4.105 4.320 -0.007 0.000 0.218 168 A C 2.384 179.969 177.584 0.002 0.000 1.181 168 A CA 2.079 54.089 52.037 -0.044 0.000 0.627 168 A CB -0.987 17.932 19.000 -0.135 0.000 0.818 168 A HN 0.521 nan 8.150 nan 0.000 0.445 169 S N -0.448 115.275 115.700 0.038 0.000 2.383 169 S HA -0.082 4.384 4.470 -0.007 0.000 0.229 169 S C 2.040 176.677 174.600 0.062 0.000 1.030 169 S CA 1.173 59.400 58.200 0.045 0.000 1.002 169 S CB -0.629 62.610 63.200 0.064 0.000 0.829 169 S HN 0.786 nan 8.310 nan 0.000 0.467 170 G N 1.417 110.260 108.800 0.071 0.000 2.408 170 G HA2 -0.095 3.861 3.960 -0.007 0.000 0.217 170 G HA3 -0.095 3.861 3.960 -0.007 0.000 0.217 170 G C 1.336 176.281 174.900 0.074 0.000 1.150 170 G CA 0.474 45.623 45.100 0.081 0.000 0.776 170 G HN 0.480 nan 8.290 nan 0.000 0.542 171 I N 1.357 121.958 120.570 0.052 0.000 2.226 171 I HA -0.176 3.989 4.170 -0.007 0.000 0.245 171 I C 3.298 179.455 176.117 0.067 0.000 1.100 171 I CA 0.911 62.233 61.300 0.036 0.000 1.374 171 I CB -0.205 37.785 38.000 -0.016 0.000 1.057 171 I HN 0.244 nan 8.210 nan 0.000 0.413 172 A N 0.411 123.278 122.820 0.078 0.000 1.883 172 A HA -0.313 4.003 4.320 -0.007 0.000 0.217 172 A C 2.049 179.687 177.584 0.090 0.000 1.186 172 A CA 2.380 54.487 52.037 0.118 0.000 0.624 172 A CB -0.737 18.280 19.000 0.027 0.000 0.822 172 A HN 0.400 nan 8.150 nan 0.000 0.444 173 D N -0.301 120.141 120.400 0.071 0.000 2.117 173 D HA -0.043 4.593 4.640 -0.007 0.000 0.197 173 D C 2.046 178.430 176.300 0.141 0.000 0.987 173 D CA 1.562 55.619 54.000 0.095 0.000 0.829 173 D CB -0.239 40.657 40.800 0.160 0.000 0.961 173 D HN 0.347 nan 8.370 nan 0.000 0.460 174 A N -0.171 122.727 122.820 0.129 0.000 2.014 174 A HA -0.048 4.268 4.320 -0.007 0.000 0.218 174 A C 2.022 179.704 177.584 0.164 0.000 1.163 174 A CA 0.564 52.686 52.037 0.141 0.000 0.652 174 A CB -0.514 18.553 19.000 0.111 0.000 0.808 174 A HN 0.317 nan 8.150 nan 0.000 0.449 175 L N -0.606 120.713 121.223 0.160 0.000 2.362 175 L HA 0.062 4.397 4.340 -0.007 0.000 0.219 175 L C 2.472 179.491 176.870 0.249 0.000 1.134 175 L CA 1.393 56.357 54.840 0.208 0.000 0.807 175 L CB -0.567 41.604 42.059 0.187 0.000 0.927 175 L HN 0.352 nan 8.230 nan 0.000 0.447 176 A N -2.105 120.837 122.820 0.204 0.000 2.119 176 A HA -0.075 4.241 4.320 -0.007 0.000 0.216 176 A C 2.147 179.857 177.584 0.210 0.000 1.152 176 A CA 1.465 53.609 52.037 0.179 0.000 0.708 176 A CB -0.713 18.389 19.000 0.171 0.000 0.805 176 A HN 0.435 nan 8.150 nan 0.000 0.460 177 T N -1.049 113.652 114.554 0.245 0.000 2.622 177 T HA -0.233 4.113 4.350 -0.007 0.000 0.266 177 T C 1.635 176.532 174.700 0.329 0.000 1.047 177 T CA 1.401 63.664 62.100 0.270 0.000 1.159 177 T CB -0.410 68.618 68.868 0.267 0.000 0.863 177 T HN 0.754 nan 8.240 nan 0.000 0.422 178 W N 1.459 122.843 121.300 0.138 0.000 2.381 178 W HA -0.150 4.504 4.660 -0.009 0.000 0.301 178 W C 2.050 178.639 176.519 0.117 0.000 1.205 178 W CA 0.440 57.860 57.345 0.127 0.000 1.285 178 W CB -0.291 29.256 29.460 0.144 0.000 1.133 178 W HN 0.017 nan 8.180 nan 0.000 0.521 179 V N 1.504 121.451 119.914 0.055 0.000 2.282 179 V HA -0.341 3.775 4.120 -0.007 0.000 0.249 179 V C 2.132 178.154 176.094 -0.119 0.000 1.057 179 V CA 2.453 64.675 62.300 -0.130 0.000 1.032 179 V CB -0.925 30.854 31.823 -0.074 0.000 0.645 179 V HN 0.211 nan 8.190 nan 0.000 0.447 180 E N -0.139 120.062 120.200 0.002 0.000 2.072 180 E HA -0.107 4.239 4.350 -0.007 0.000 0.190 180 E C 2.330 178.917 176.600 -0.022 0.000 0.982 180 E CA 1.127 57.544 56.400 0.027 0.000 0.803 180 E CB -0.317 29.444 29.700 0.102 0.000 0.755 180 E HN 0.590 nan 8.360 nan 0.000 0.453 181 A N 1.741 124.565 122.820 0.006 0.000 1.933 181 A HA -0.203 4.113 4.320 -0.007 0.000 0.218 181 A C 2.109 179.595 177.584 -0.164 0.000 1.175 181 A CA 1.460 53.504 52.037 0.011 0.000 0.628 181 A CB -0.470 18.637 19.000 0.179 0.000 0.814 181 A HN 0.081 nan 8.150 nan 0.000 0.444 182 R N 0.471 120.662 120.500 -0.514 0.000 2.091 182 R HA -0.161 4.175 4.340 -0.007 0.000 0.238 182 R C 2.412 178.491 176.300 -0.367 0.000 1.136 182 R CA 2.153 57.803 56.100 -0.751 0.000 0.959 182 R CB -0.327 29.167 30.300 -1.343 0.000 0.856 182 R HN 0.645 nan 8.270 nan 0.000 0.437 183 S N -0.582 114.951 115.700 -0.279 0.000 2.402 183 S HA -0.067 4.399 4.470 -0.007 0.000 0.229 183 S C 1.981 176.456 174.600 -0.207 0.000 1.021 183 S CA 1.218 59.277 58.200 -0.235 0.000 0.974 183 S CB -0.221 62.871 63.200 -0.180 0.000 0.800 183 S HN 0.171 nan 8.310 nan 0.000 0.484 184 V N 1.902 121.735 119.914 -0.135 0.000 2.379 184 V HA -0.011 4.105 4.120 -0.007 0.000 0.245 184 V C 2.434 178.482 176.094 -0.077 0.000 1.044 184 V CA 1.490 63.737 62.300 -0.088 0.000 1.036 184 V CB -0.691 31.112 31.823 -0.034 0.000 0.664 184 V HN 0.475 nan 8.190 nan 0.000 0.453 185 I N -0.129 120.398 120.570 -0.071 0.000 2.208 185 I HA -0.273 3.893 4.170 -0.007 0.000 0.245 185 I C 2.496 178.578 176.117 -0.058 0.000 1.097 185 I CA 1.702 62.980 61.300 -0.038 0.000 1.363 185 I CB -0.389 37.608 38.000 -0.005 0.000 1.051 185 I HN 0.270 nan 8.210 nan 0.000 0.413 186 K N 0.386 120.726 120.400 -0.100 0.000 2.148 186 K HA -0.098 4.218 4.320 -0.007 0.000 0.204 186 K C 2.090 178.627 176.600 -0.105 0.000 1.050 186 K CA 1.690 57.917 56.287 -0.100 0.000 0.942 186 K CB -0.164 32.256 32.500 -0.133 0.000 0.724 186 K HN 0.375 nan 8.250 nan 0.000 0.446 187 S N -0.542 115.082 115.700 -0.128 0.000 2.558 187 S HA 0.107 4.573 4.470 -0.007 0.000 0.217 187 S C 1.331 175.884 174.600 -0.078 0.000 0.975 187 S CA 0.347 58.474 58.200 -0.123 0.000 0.912 187 S CB 0.326 63.423 63.200 -0.172 0.000 0.776 187 S HN 0.407 nan 8.310 nan 0.000 0.526 188 G N 0.530 109.294 108.800 -0.060 0.000 2.160 188 G HA2 -0.119 3.837 3.960 -0.007 0.000 0.251 188 G HA3 -0.119 3.837 3.960 -0.007 0.000 0.251 188 G C 0.471 175.352 174.900 -0.032 0.000 1.008 188 G CA 0.013 45.090 45.100 -0.038 0.000 0.724 188 G HN 1.050 nan 8.290 nan 0.000 0.514 189 G N -0.891 107.886 108.800 -0.038 0.000 2.563 189 G HA2 0.569 4.524 3.960 -0.007 0.000 0.283 189 G HA3 0.569 4.524 3.960 -0.007 0.000 0.283 189 G C 0.146 175.038 174.900 -0.014 0.000 1.309 189 G CA -0.429 44.656 45.100 -0.025 0.000 1.022 189 G HN 0.294 nan 8.290 nan 0.000 0.501 190 K N -0.563 119.832 120.400 -0.008 0.000 2.185 190 K HA 0.520 4.836 4.320 -0.007 0.000 0.240 190 K C 0.499 177.097 176.600 -0.003 0.000 0.983 190 K CA -0.471 55.812 56.287 -0.007 0.000 0.873 190 K CB 1.445 33.937 32.500 -0.013 0.000 1.118 190 K HN 0.708 nan 8.250 nan 0.000 0.441 191 T N -3.056 111.494 114.554 -0.007 0.000 2.922 191 T HA 0.339 4.685 4.350 -0.007 0.000 0.281 191 T C 1.282 175.970 174.700 -0.021 0.000 1.005 191 T CA -0.733 61.361 62.100 -0.009 0.000 0.982 191 T CB 0.888 69.746 68.868 -0.016 0.000 1.158 191 T HN 0.469 nan 8.240 nan 0.000 0.566 192 M N 0.281 119.865 119.600 -0.027 0.000 2.394 192 M HA 0.101 4.577 4.480 -0.007 0.000 0.264 192 M C 2.240 178.518 176.300 -0.037 0.000 1.073 192 M CA 1.065 56.358 55.300 -0.011 0.000 1.111 192 M CB -0.510 32.106 32.600 0.026 0.000 1.401 192 M HN 0.902 nan 8.290 nan 0.000 0.448 193 A N -0.605 122.174 122.820 -0.068 0.000 2.119 193 A HA 0.166 4.482 4.320 -0.007 0.000 0.217 193 A C 1.735 179.294 177.584 -0.043 0.000 1.153 193 A CA 1.346 53.342 52.037 -0.068 0.000 0.692 193 A CB -0.595 18.353 19.000 -0.087 0.000 0.799 193 A HN 0.643 nan 8.150 nan 0.000 0.458 194 G N -3.492 105.285 108.800 -0.039 0.000 2.255 194 G HA2 0.165 4.120 3.960 -0.007 0.000 0.196 194 G HA3 0.165 4.120 3.960 -0.007 0.000 0.196 194 G C 0.636 175.522 174.900 -0.023 0.000 0.998 194 G CA 0.198 45.277 45.100 -0.036 0.000 0.656 194 G HN 1.527 nan 8.290 nan 0.000 0.490 195 G N -0.474 108.319 108.800 -0.011 0.000 3.166 195 G HA2 0.795 4.750 3.960 -0.007 0.000 0.267 195 G HA3 0.795 4.750 3.960 -0.007 0.000 0.267 195 G C 0.037 174.939 174.900 0.002 0.000 1.256 195 G CA -0.251 44.847 45.100 -0.003 0.000 0.859 195 G HN 1.157 nan 8.290 nan 0.000 0.590 196 I N -0.494 120.081 120.570 0.008 0.000 2.886 196 I HA 0.508 4.674 4.170 -0.007 0.000 0.299 196 I C -2.115 174.018 176.117 0.027 0.000 1.044 196 I CA -2.143 59.163 61.300 0.011 0.000 1.310 196 I CB 1.494 39.499 38.000 0.007 0.000 1.441 196 I HN 0.216 nan 8.210 nan 0.000 0.578 197 P HA 0.045 nan 4.420 nan 0.000 0.268 197 P C -0.338 176.998 177.300 0.059 0.000 1.208 197 P CA 0.062 63.197 63.100 0.059 0.000 0.777 197 P CB 0.489 32.229 31.700 0.067 0.000 0.875 198 T N -0.859 113.742 114.554 0.078 0.000 2.881 198 T HA 0.351 4.696 4.350 -0.007 0.000 0.278 198 T C 1.647 176.367 174.700 0.033 0.000 0.982 198 T CA -0.805 61.321 62.100 0.043 0.000 0.989 198 T CB 0.400 69.284 68.868 0.026 0.000 1.058 198 T HN 0.259 nan 8.240 nan 0.000 0.529 199 I N 0.702 121.271 120.570 -0.001 0.000 2.394 199 I HA -0.104 4.062 4.170 -0.007 0.000 0.251 199 I C 2.958 179.061 176.117 -0.024 0.000 1.136 199 I CA 1.266 62.565 61.300 -0.002 0.000 1.425 199 I CB -0.758 37.230 38.000 -0.020 0.000 1.079 199 I HN 0.872 nan 8.210 nan 0.000 0.425 200 A N 0.989 123.758 122.820 -0.085 0.000 1.883 200 A HA -0.234 4.082 4.320 -0.007 0.000 0.217 200 A C 2.553 180.122 177.584 -0.024 0.000 1.186 200 A CA 2.111 54.060 52.037 -0.146 0.000 0.624 200 A CB -0.840 17.905 19.000 -0.426 0.000 0.822 200 A HN 0.436 nan 8.150 nan 0.000 0.444 201 A N -0.574 122.291 122.820 0.074 0.000 1.930 201 A HA -0.151 4.165 4.320 -0.007 0.000 0.217 201 A C 2.044 179.713 177.584 0.142 0.000 1.175 201 A CA 1.748 53.884 52.037 0.164 0.000 0.627 201 A CB -0.510 18.609 19.000 0.200 0.000 0.815 201 A HN 0.707 nan 8.150 nan 0.000 0.443 202 E N 0.062 120.342 120.200 0.132 0.000 2.077 202 E HA -0.131 4.215 4.350 -0.007 0.000 0.193 202 E C 2.112 178.740 176.600 0.046 0.000 0.989 202 E CA 1.080 57.592 56.400 0.187 0.000 0.800 202 E CB -0.271 29.528 29.700 0.166 0.000 0.746 202 E HN 0.512 nan 8.360 nan 0.000 0.452 203 A N 1.401 124.217 122.820 -0.007 0.000 1.902 203 A HA -0.158 4.158 4.320 -0.007 0.000 0.217 203 A C 2.142 179.678 177.584 -0.080 0.000 1.181 203 A CA 1.327 53.320 52.037 -0.074 0.000 0.623 203 A CB -0.486 18.478 19.000 -0.060 0.000 0.818 203 A HN 0.336 nan 8.150 nan 0.000 0.443 204 I N -0.053 120.507 120.570 -0.017 0.000 2.179 204 I HA -0.225 3.941 4.170 -0.007 0.000 0.242 204 I C 2.925 179.049 176.117 0.011 0.000 1.088 204 I CA 1.523 62.826 61.300 0.005 0.000 1.357 204 I CB -1.667 36.366 38.000 0.056 0.000 1.051 204 I HN 0.363 nan 8.210 nan 0.000 0.409 205 A N 0.432 123.292 122.820 0.067 0.000 1.898 205 A HA -0.233 4.083 4.320 -0.007 0.000 0.216 205 A C 2.378 179.939 177.584 -0.039 0.000 1.181 205 A CA 1.744 53.877 52.037 0.161 0.000 0.620 205 A CB -0.667 18.581 19.000 0.415 0.000 0.819 205 A HN 0.499 nan 8.150 nan 0.000 0.442 206 E N -0.433 119.474 120.200 -0.487 0.000 2.106 206 E HA -0.237 4.109 4.350 -0.007 0.000 0.192 206 E C 1.946 178.251 176.600 -0.491 0.000 0.984 206 E CA 1.479 57.218 56.400 -1.100 0.000 0.806 206 E CB -0.050 28.832 29.700 -1.363 0.000 0.750 206 E HN 0.411 nan 8.360 nan 0.000 0.458 207 K N 0.417 120.660 120.400 -0.262 0.000 2.211 207 K HA -0.102 4.214 4.320 -0.007 0.000 0.203 207 K C 1.982 178.551 176.600 -0.052 0.000 1.050 207 K CA 1.094 57.303 56.287 -0.131 0.000 0.945 207 K CB -0.825 31.628 32.500 -0.080 0.000 0.732 207 K HN 0.242 nan 8.250 nan 0.000 0.451 208 C N 0.830 120.115 119.300 -0.025 0.000 2.413 208 C HA -0.103 4.353 4.460 -0.007 0.000 0.277 208 C C 2.530 177.566 174.990 0.077 0.000 1.228 208 C CA 1.594 60.641 59.018 0.049 0.000 1.731 208 C CB -0.809 26.989 27.740 0.097 0.000 2.042 208 C HN 0.720 nan 8.230 nan 0.000 0.468 209 E N -0.378 119.875 120.200 0.088 0.000 2.051 209 E HA -0.260 4.086 4.350 -0.007 0.000 0.192 209 E C 2.239 178.952 176.600 0.189 0.000 0.991 209 E CA 1.450 57.967 56.400 0.194 0.000 0.799 209 E CB -0.281 29.590 29.700 0.285 0.000 0.748 209 E HN 0.747 nan 8.360 nan 0.000 0.449 210 Q N -0.308 119.523 119.800 0.050 0.000 2.096 210 Q HA -0.149 4.187 4.340 -0.007 0.000 0.204 210 Q C 2.248 178.282 176.000 0.056 0.000 0.982 210 Q CA 2.089 57.912 55.803 0.034 0.000 0.850 210 Q CB -0.104 28.603 28.738 -0.053 0.000 0.901 210 Q HN 0.293 nan 8.270 nan 0.000 0.422 211 T N 1.379 115.977 114.554 0.072 0.000 2.746 211 T HA -0.103 4.243 4.350 -0.007 0.000 0.267 211 T C 1.857 176.637 174.700 0.133 0.000 1.039 211 T CA 0.924 63.112 62.100 0.146 0.000 1.142 211 T CB -0.172 68.794 68.868 0.163 0.000 0.866 211 T HN 0.176 nan 8.240 nan 0.000 0.444 212 L N -0.568 120.695 121.223 0.068 0.000 2.056 212 L HA 0.011 4.347 4.340 -0.007 0.000 0.207 212 L C 2.267 179.042 176.870 -0.158 0.000 1.078 212 L CA 1.244 56.061 54.840 -0.038 0.000 0.749 212 L CB -0.546 41.452 42.059 -0.102 0.000 0.901 212 L HN 0.191 nan 8.230 nan 0.000 0.433 213 F N 0.363 120.264 119.950 -0.082 0.000 2.234 213 F HA -0.170 4.355 4.527 -0.002 0.000 0.299 213 F C 2.628 178.334 175.800 -0.157 0.000 1.087 213 F CA 1.405 59.324 58.000 -0.136 0.000 1.340 213 F CB -0.180 38.717 39.000 -0.171 0.000 1.031 213 F HN -0.031 nan 8.300 nan 0.000 0.500 214 K N -1.106 119.253 120.400 -0.068 0.000 2.116 214 K HA -0.124 4.191 4.320 -0.007 0.000 0.203 214 K C 0.899 177.256 176.600 -0.405 0.000 1.052 214 K CA 1.434 57.525 56.287 -0.327 0.000 0.952 214 K CB -0.043 32.088 32.500 -0.615 0.000 0.729 214 K HN 0.247 nan 8.250 nan 0.000 0.446 215 Y N -1.260 119.047 120.300 0.011 0.000 2.471 215 Y HA 0.308 4.856 4.550 -0.004 0.000 0.249 215 Y C 1.811 177.713 175.900 0.004 0.000 1.116 215 Y CA -0.125 57.981 58.100 0.011 0.000 1.240 215 Y CB 0.343 38.812 38.460 0.016 0.000 1.251 215 Y HN 0.108 nan 8.280 nan 0.000 0.527 216 G N 0.904 109.757 108.800 0.089 0.000 2.446 216 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.217 216 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.217 216 G C 1.698 176.635 174.900 0.061 0.000 1.168 216 G CA 1.075 46.194 45.100 0.032 0.000 0.771 216 G HN 0.287 nan 8.290 nan 0.000 0.551 217 K N -0.191 120.237 120.400 0.048 0.000 2.057 217 K HA 0.127 4.443 4.320 -0.007 0.000 0.206 217 K C 2.541 179.231 176.600 0.150 0.000 1.050 217 K CA 0.608 56.957 56.287 0.103 0.000 0.935 217 K CB -0.261 32.278 32.500 0.065 0.000 0.715 217 K HN 0.263 nan 8.250 nan 0.000 0.439 218 L N 0.457 121.757 121.223 0.130 0.000 2.083 218 L HA -0.177 4.159 4.340 -0.007 0.000 0.209 218 L C 2.563 179.506 176.870 0.122 0.000 1.083 218 L CA 1.060 55.975 54.840 0.125 0.000 0.752 218 L CB -0.581 41.567 42.059 0.149 0.000 0.899 218 L HN 0.209 nan 8.230 nan 0.000 0.433 219 A N -0.811 122.092 122.820 0.140 0.000 1.930 219 A HA -0.268 4.048 4.320 -0.007 0.000 0.217 219 A C 2.183 179.861 177.584 0.157 0.000 1.175 219 A CA 1.324 53.432 52.037 0.119 0.000 0.627 219 A CB -0.773 18.294 19.000 0.112 0.000 0.815 219 A HN 0.438 nan 8.150 nan 0.000 0.443 220 Y N 0.928 121.247 120.300 0.031 0.000 2.200 220 Y HA -0.143 4.403 4.550 -0.007 0.000 0.290 220 Y C 2.237 178.151 175.900 0.024 0.000 1.137 220 Y CA 1.896 60.011 58.100 0.026 0.000 1.163 220 Y CB -0.091 38.383 38.460 0.024 0.000 0.988 220 Y HN 0.329 nan 8.280 nan 0.000 0.518 221 E N -0.482 119.744 120.200 0.042 0.000 2.150 221 E HA -0.138 4.208 4.350 -0.007 0.000 0.193 221 E C 2.376 178.946 176.600 -0.050 0.000 0.985 221 E CA 1.186 57.553 56.400 -0.056 0.000 0.814 221 E CB -0.369 29.340 29.700 0.014 0.000 0.752 221 E HN 0.408 nan 8.360 nan 0.000 0.466 222 S N 0.697 116.396 115.700 -0.002 0.000 2.368 222 S HA -0.114 4.351 4.470 -0.007 0.000 0.225 222 S C 2.128 176.714 174.600 -0.023 0.000 1.030 222 S CA 0.944 59.142 58.200 -0.003 0.000 0.999 222 S CB -0.259 62.951 63.200 0.017 0.000 0.844 222 S HN 0.107 nan 8.310 nan 0.000 0.459 223 V N 1.753 121.651 119.914 -0.027 0.000 2.427 223 V HA -0.148 3.968 4.120 -0.007 0.000 0.248 223 V C 2.059 178.103 176.094 -0.082 0.000 1.051 223 V CA 1.666 63.945 62.300 -0.035 0.000 1.048 223 V CB -0.403 31.420 31.823 0.000 0.000 0.666 223 V HN 0.403 nan 8.190 nan 0.000 0.456 224 K N 0.148 120.454 120.400 -0.157 0.000 2.103 224 K HA -0.092 4.224 4.320 -0.007 0.000 0.207 224 K C 1.879 178.425 176.600 -0.090 0.000 1.048 224 K CA 1.543 57.729 56.287 -0.168 0.000 0.930 224 K CB -0.312 32.047 32.500 -0.235 0.000 0.716 224 K HN 0.534 nan 8.250 nan 0.000 0.444 225 A N 0.852 123.632 122.820 -0.067 0.000 2.275 225 A HA 0.034 4.350 4.320 -0.007 0.000 0.212 225 A C -0.170 177.398 177.584 -0.027 0.000 1.201 225 A CA 0.015 52.028 52.037 -0.039 0.000 0.843 225 A CB -0.137 18.846 19.000 -0.029 0.000 0.873 225 A HN 0.259 nan 8.150 nan 0.000 0.492 226 K N -0.871 119.512 120.400 -0.028 0.000 3.148 226 K HA -0.142 4.174 4.320 -0.007 0.000 0.267 226 K C -0.268 176.326 176.600 -0.009 0.000 0.996 226 K CA 0.704 56.981 56.287 -0.016 0.000 0.737 226 K CB -2.580 29.912 32.500 -0.012 0.000 1.308 226 K HN 0.827 nan 8.250 nan 0.000 0.470 227 V N -3.935 115.973 119.914 -0.009 0.000 3.040 227 V HA 0.715 4.830 4.120 -0.007 0.000 0.312 227 V C 0.233 176.325 176.094 -0.002 0.000 1.115 227 V CA -1.219 61.078 62.300 -0.005 0.000 0.998 227 V CB 2.450 34.270 31.823 -0.004 0.000 1.042 227 V HN -0.064 nan 8.190 nan 0.000 0.433 228 V N 2.857 122.769 119.914 -0.003 0.000 2.394 228 V HA 0.734 4.850 4.120 -0.007 0.000 0.282 228 V C 0.554 176.643 176.094 -0.007 0.000 1.031 228 V CA 0.519 62.817 62.300 -0.004 0.000 0.881 228 V CB 1.209 33.030 31.823 -0.004 0.000 0.982 228 V HN 1.288 nan 8.190 nan 0.000 0.451 229 T N 2.510 117.057 114.554 -0.012 0.000 2.887 229 T HA 0.512 4.858 4.350 -0.007 0.000 0.292 229 T C -2.347 172.326 174.700 -0.044 0.000 1.087 229 T CA -2.004 60.085 62.100 -0.018 0.000 1.009 229 T CB 2.192 71.056 68.868 -0.006 0.000 1.203 229 T HN 0.266 nan 8.240 nan 0.000 0.518 230 P HA 0.009 nan 4.420 nan 0.000 0.216 230 P C 1.651 178.814 177.300 -0.227 0.000 1.150 230 P CA 1.456 64.484 63.100 -0.121 0.000 0.837 230 P CB -0.280 31.357 31.700 -0.105 0.000 0.786 231 A N -0.591 122.120 122.820 -0.182 0.000 1.902 231 A HA -0.188 4.128 4.320 -0.007 0.000 0.217 231 A C 2.133 179.649 177.584 -0.114 0.000 1.181 231 A CA 1.508 53.422 52.037 -0.204 0.000 0.623 231 A CB -1.626 17.402 19.000 0.047 0.000 0.818 231 A HN 0.162 nan 8.150 nan 0.000 0.443 232 L N -0.081 121.114 121.223 -0.047 0.000 2.046 232 L HA -0.131 4.205 4.340 -0.007 0.000 0.208 232 L C 2.252 179.105 176.870 -0.028 0.000 1.077 232 L CA 2.192 57.025 54.840 -0.011 0.000 0.747 232 L CB -0.612 41.450 42.059 0.004 0.000 0.896 232 L HN 0.390 nan 8.230 nan 0.000 0.432 233 E N 0.011 120.178 120.200 -0.055 0.000 2.085 233 E HA -0.250 4.096 4.350 -0.007 0.000 0.194 233 E C 2.149 178.717 176.600 -0.054 0.000 0.994 233 E CA 1.425 57.799 56.400 -0.042 0.000 0.801 233 E CB -0.433 29.236 29.700 -0.051 0.000 0.743 233 E HN 0.652 nan 8.360 nan 0.000 0.453 234 A N 0.961 123.695 122.820 -0.145 0.000 1.898 234 A HA -0.116 4.200 4.320 -0.007 0.000 0.216 234 A C 2.591 180.162 177.584 -0.022 0.000 1.181 234 A CA 1.324 53.276 52.037 -0.141 0.000 0.620 234 A CB -0.575 18.177 19.000 -0.414 0.000 0.819 234 A HN 0.133 nan 8.150 nan 0.000 0.442 235 V N -0.464 119.450 119.914 0.000 0.000 2.548 235 V HA -0.167 3.949 4.120 -0.007 0.000 0.249 235 V C 2.536 178.665 176.094 0.057 0.000 1.055 235 V CA 1.670 64.003 62.300 0.056 0.000 1.065 235 V CB -0.359 31.508 31.823 0.073 0.000 0.681 235 V HN 0.363 nan 8.190 nan 0.000 0.462 236 V N -0.074 119.871 119.914 0.051 0.000 2.407 236 V HA -0.268 3.847 4.120 -0.007 0.000 0.248 236 V C 2.422 178.578 176.094 0.103 0.000 1.055 236 V CA 2.263 64.608 62.300 0.074 0.000 1.049 236 V CB -0.468 31.394 31.823 0.064 0.000 0.662 236 V HN 0.648 nan 8.190 nan 0.000 0.455 237 E N 0.187 120.443 120.200 0.092 0.000 2.072 237 E HA -0.210 4.135 4.350 -0.007 0.000 0.191 237 E C 2.276 178.892 176.600 0.027 0.000 0.985 237 E CA 1.290 57.739 56.400 0.082 0.000 0.801 237 E CB -0.182 29.548 29.700 0.050 0.000 0.750 237 E HN 0.561 nan 8.360 nan 0.000 0.452 238 A N 1.270 124.115 122.820 0.042 0.000 1.902 238 A HA -0.200 4.116 4.320 -0.007 0.000 0.217 238 A C 1.853 179.474 177.584 0.062 0.000 1.181 238 A CA 1.671 53.737 52.037 0.048 0.000 0.623 238 A CB -0.565 18.475 19.000 0.068 0.000 0.818 238 A HN 0.248 nan 8.150 nan 0.000 0.443 239 N N -0.759 117.984 118.700 0.073 0.000 2.396 239 N HA -0.038 4.698 4.740 -0.007 0.000 0.180 239 N C 1.349 176.914 175.510 0.092 0.000 1.028 239 N CA 1.717 54.818 53.050 0.085 0.000 0.893 239 N CB -0.164 38.373 38.487 0.083 0.000 0.967 239 N HN 0.584 nan 8.380 nan 0.000 0.440 240 T N -0.378 114.228 114.554 0.087 0.000 3.286 240 T HA 0.131 4.476 4.350 -0.007 0.000 0.237 240 T C 1.660 176.366 174.700 0.009 0.000 0.969 240 T CA -0.153 62.009 62.100 0.104 0.000 1.298 240 T CB -0.289 68.712 68.868 0.221 0.000 1.053 240 T HN -0.028 nan 8.240 nan 0.000 0.402 241 L N 1.319 122.434 121.223 -0.180 0.000 2.068 241 L HA 0.299 4.634 4.340 -0.007 0.000 0.204 241 L C 2.102 178.878 176.870 -0.157 0.000 1.076 241 L CA 1.532 56.141 54.840 -0.386 0.000 0.753 241 L CB -0.767 40.769 42.059 -0.872 0.000 0.910 241 L HN 0.216 nan 8.230 nan 0.000 0.439 242 L N -1.473 119.700 121.223 -0.084 0.000 2.072 242 L HA -0.122 4.214 4.340 -0.007 0.000 0.205 242 L C 2.655 179.558 176.870 0.056 0.000 1.079 242 L CA 1.351 56.185 54.840 -0.009 0.000 0.752 242 L CB -0.986 41.081 42.059 0.013 0.000 0.906 242 L HN 0.299 nan 8.230 nan 0.000 0.436 243 S N 0.198 115.951 115.700 0.087 0.000 2.383 243 S HA -0.105 4.360 4.470 -0.007 0.000 0.227 243 S C 1.998 176.743 174.600 0.242 0.000 1.026 243 S CA 1.308 59.606 58.200 0.164 0.000 0.981 243 S CB -0.388 62.905 63.200 0.156 0.000 0.818 243 S HN 0.508 nan 8.310 nan 0.000 0.472 244 G N 1.551 110.453 108.800 0.170 0.000 2.433 244 G HA2 -0.088 3.868 3.960 -0.007 0.000 0.216 244 G HA3 -0.088 3.868 3.960 -0.007 0.000 0.216 244 G C 1.400 176.254 174.900 -0.076 0.000 1.186 244 G CA 0.855 46.055 45.100 0.167 0.000 0.779 244 G HN 0.510 nan 8.290 nan 0.000 0.543 245 L N 0.777 121.950 121.223 -0.084 0.000 2.093 245 L HA 0.056 4.392 4.340 -0.007 0.000 0.208 245 L C 3.166 179.983 176.870 -0.088 0.000 1.085 245 L CA 0.902 55.655 54.840 -0.145 0.000 0.755 245 L CB -0.653 41.384 42.059 -0.035 0.000 0.904 245 L HN 0.330 nan 8.230 nan 0.000 0.435 246 G N 0.641 109.461 108.800 0.033 0.000 2.422 246 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.218 246 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.218 246 G C 1.441 176.406 174.900 0.107 0.000 1.146 246 G CA 0.899 46.062 45.100 0.105 0.000 0.769 246 G HN 0.470 nan 8.290 nan 0.000 0.547 247 F N 0.978 120.937 119.950 0.015 0.000 2.234 247 F HA 0.238 4.760 4.527 -0.008 0.000 0.296 247 F C 2.140 177.913 175.800 -0.046 0.000 1.089 247 F CA 1.410 59.393 58.000 -0.028 0.000 1.343 247 F CB -0.336 38.607 39.000 -0.095 0.000 1.040 247 F HN 0.266 nan 8.300 nan 0.000 0.498 248 E N 0.279 119.786 120.200 -1.155 0.000 2.072 248 E HA -0.104 4.242 4.350 -0.007 0.000 0.190 248 E C 1.595 177.959 176.600 -0.393 0.000 0.982 248 E CA 1.312 57.130 56.400 -0.971 0.000 0.803 248 E CB -0.107 28.967 29.700 -1.043 0.000 0.755 248 E HN 0.426 nan 8.360 nan 0.000 0.453 249 S N -1.196 114.333 115.700 -0.286 0.000 2.540 249 S HA 0.183 4.649 4.470 -0.007 0.000 0.218 249 S C 1.083 175.684 174.600 0.002 0.000 0.977 249 S CA 0.223 58.348 58.200 -0.125 0.000 0.918 249 S CB 1.313 64.426 63.200 -0.146 0.000 0.806 249 S HN 0.390 nan 8.310 nan 0.000 0.496 250 G N 0.820 109.624 108.800 0.007 0.000 2.724 250 G HA2 0.527 4.482 3.960 -0.007 0.000 0.205 250 G HA3 0.527 4.482 3.960 -0.007 0.000 0.205 250 G C 0.539 175.477 174.900 0.065 0.000 1.112 250 G CA 0.224 45.372 45.100 0.080 0.000 0.793 250 G HN 0.767 nan 8.290 nan 0.000 0.526 251 G N -0.839 107.993 108.800 0.053 0.000 2.592 251 G HA2 0.104 4.060 3.960 -0.007 0.000 0.685 251 G HA3 0.104 4.060 3.960 -0.007 0.000 0.685 251 G C -1.063 173.891 174.900 0.090 0.000 1.278 251 G CA -0.813 44.321 45.100 0.056 0.000 0.822 251 G HN 0.417 nan 8.290 nan 0.000 0.652 252 L N 0.798 122.069 121.223 0.080 0.000 2.322 252 L HA 0.903 5.239 4.340 -0.007 0.000 0.269 252 L C 0.965 177.877 176.870 0.071 0.000 1.012 252 L CA -0.131 54.753 54.840 0.073 0.000 0.815 252 L CB 1.693 43.778 42.059 0.042 0.000 1.295 252 L HN 1.282 nan 8.230 nan 0.000 0.438 253 A N 1.001 123.878 122.820 0.095 0.000 3.069 253 A HA 0.714 5.029 4.320 -0.007 0.000 0.173 253 A C 0.891 178.531 177.584 0.093 0.000 0.939 253 A CA 0.619 52.731 52.037 0.124 0.000 1.472 253 A CB -0.427 18.684 19.000 0.186 0.000 2.157 253 A HN 0.631 nan 8.150 nan 0.000 0.821 254 A N -0.761 122.112 122.820 0.089 0.000 1.970 254 A HA 0.405 4.721 4.320 -0.007 0.000 0.216 254 A C 2.288 179.805 177.584 -0.112 0.000 1.170 254 A CA 2.052 54.025 52.037 -0.106 0.000 0.645 254 A CB -1.109 17.661 19.000 -0.384 0.000 0.816 254 A HN 1.628 nan 8.150 nan 0.000 0.447 255 A N -0.451 122.336 122.820 -0.056 0.000 1.883 255 A HA -0.205 4.111 4.320 -0.007 0.000 0.217 255 A C 1.975 179.484 177.584 -0.125 0.000 1.186 255 A CA 2.038 54.016 52.037 -0.100 0.000 0.624 255 A CB -0.867 18.101 19.000 -0.053 0.000 0.822 255 A HN 0.628 nan 8.150 nan 0.000 0.444 256 H N -0.840 118.187 119.070 -0.072 0.000 2.470 256 H HA 0.245 4.796 4.556 -0.008 0.000 0.289 256 H C 2.325 177.639 175.328 -0.022 0.000 1.033 256 H CA 1.029 57.042 56.048 -0.058 0.000 1.331 256 H CB -0.069 29.640 29.762 -0.088 0.000 1.414 256 H HN 0.514 nan 8.280 nan 0.000 0.545 257 A N 0.351 123.178 122.820 0.013 0.000 1.930 257 A HA -0.120 4.196 4.320 -0.007 0.000 0.217 257 A C 2.086 179.575 177.584 -0.159 0.000 1.175 257 A CA 1.347 53.345 52.037 -0.064 0.000 0.627 257 A CB -0.468 18.462 19.000 -0.117 0.000 0.815 257 A HN 0.256 nan 8.150 nan 0.000 0.443 258 I N -0.462 119.972 120.570 -0.226 0.000 2.252 258 I HA -0.224 3.941 4.170 -0.007 0.000 0.245 258 I C 2.431 178.196 176.117 -0.587 0.000 1.102 258 I CA 1.684 62.738 61.300 -0.411 0.000 1.385 258 I CB -0.624 37.154 38.000 -0.371 0.000 1.064 258 I HN 0.614 nan 8.210 nan 0.000 0.414 259 H N 1.051 119.889 119.070 -0.387 0.000 2.353 259 H HA -0.188 4.364 4.556 -0.007 0.000 0.298 259 H C 1.693 176.949 175.328 -0.119 0.000 1.103 259 H CA 2.050 57.978 56.048 -0.201 0.000 1.293 259 H CB -0.122 29.508 29.762 -0.220 0.000 1.372 259 H HN 0.293 nan 8.280 nan 0.000 0.501 260 N N 0.420 119.052 118.700 -0.112 0.000 2.244 260 N HA -0.075 4.661 4.740 -0.007 0.000 0.183 260 N C 2.234 177.623 175.510 -0.201 0.000 1.016 260 N CA 1.056 54.014 53.050 -0.154 0.000 0.866 260 N CB -0.904 37.549 38.487 -0.057 0.000 0.980 260 N HN 0.531 nan 8.380 nan 0.000 0.430 261 G N -0.230 108.406 108.800 -0.274 0.000 2.448 261 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.219 261 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.219 261 G C 0.973 175.773 174.900 -0.166 0.000 1.127 261 G CA 0.165 45.117 45.100 -0.246 0.000 0.766 261 G HN 0.187 nan 8.290 nan 0.000 0.552 262 F N 1.934 121.825 119.950 -0.098 0.000 2.408 262 F HA -0.031 4.491 4.527 -0.008 0.000 0.300 262 F C 2.962 178.817 175.800 0.092 0.000 1.090 262 F CA 1.203 59.165 58.000 -0.064 0.000 1.427 262 F CB -0.877 38.041 39.000 -0.136 0.000 1.070 262 F HN 0.190 nan 8.300 nan 0.000 0.549 263 T N -2.877 111.799 114.554 0.203 0.000 3.113 263 T HA 0.069 4.415 4.350 -0.007 0.000 0.263 263 T C 1.941 176.711 174.700 0.117 0.000 1.143 263 T CA 0.695 62.878 62.100 0.138 0.000 1.090 263 T CB -0.439 68.446 68.868 0.028 0.000 0.922 263 T HN 0.189 nan 8.240 nan 0.000 0.521 264 A N 0.723 123.608 122.820 0.108 0.000 2.167 264 A HA 0.485 4.800 4.320 -0.007 0.000 0.214 264 A C 0.894 178.536 177.584 0.096 0.000 1.151 264 A CA 0.105 52.187 52.037 0.075 0.000 0.735 264 A CB -0.294 18.730 19.000 0.041 0.000 0.802 264 A HN 0.595 nan 8.150 nan 0.000 0.467 265 L N -0.186 121.135 121.223 0.162 0.000 2.330 265 L HA 0.468 4.804 4.340 -0.007 0.000 0.271 265 L C -0.318 176.673 176.870 0.202 0.000 1.013 265 L CA -0.667 54.253 54.840 0.133 0.000 0.816 265 L CB 1.751 43.853 42.059 0.071 0.000 1.287 265 L HN 0.186 nan 8.230 nan 0.000 0.435 266 E N 0.434 120.699 120.200 0.108 0.000 2.202 266 E HA 0.768 5.114 4.350 -0.007 0.000 0.272 266 E C -0.215 176.415 176.600 0.050 0.000 0.951 266 E CA -0.525 55.947 56.400 0.120 0.000 0.813 266 E CB 2.323 32.058 29.700 0.058 0.000 1.151 266 E HN 0.786 nan 8.360 nan 0.000 0.398 267 G N 1.118 109.942 108.800 0.041 0.000 2.357 267 G HA2 -0.125 3.831 3.960 -0.007 0.000 0.289 267 G HA3 -0.125 3.831 3.960 -0.007 0.000 0.289 267 G C -0.071 174.740 174.900 -0.150 0.000 1.302 267 G CA -0.736 44.328 45.100 -0.060 0.000 0.936 267 G HN 0.411 nan 8.290 nan 0.000 0.513 268 E N -0.455 119.666 120.200 -0.131 0.000 2.338 268 E HA -0.053 4.292 4.350 -0.007 0.000 0.197 268 E C 2.288 178.755 176.600 -0.222 0.000 1.007 268 E CA 0.757 57.096 56.400 -0.102 0.000 0.849 268 E CB 0.128 29.836 29.700 0.013 0.000 0.774 268 E HN 0.509 nan 8.360 nan 0.000 0.506 269 I N 1.002 121.353 120.570 -0.364 0.000 2.423 269 I HA -0.253 3.913 4.170 -0.007 0.000 0.254 269 I C 1.545 177.344 176.117 -0.529 0.000 1.151 269 I CA 1.226 62.220 61.300 -0.510 0.000 1.421 269 I CB 0.007 37.574 38.000 -0.723 0.000 1.079 269 I HN 0.060 nan 8.210 nan 0.000 0.431 270 H N -0.288 118.614 119.070 -0.279 0.000 2.556 270 H HA 0.028 4.579 4.556 -0.007 0.000 0.268 270 H C 1.216 176.385 175.328 -0.266 0.000 0.996 270 H CA 0.581 56.478 56.048 -0.251 0.000 1.157 270 H CB -0.169 29.463 29.762 -0.216 0.000 1.355 270 H HN 0.525 nan 8.280 nan 0.000 0.597 271 H N -0.285 118.786 119.070 0.001 0.000 2.553 271 H HA 0.151 4.702 4.556 -0.007 0.000 0.265 271 H C 1.002 176.318 175.328 -0.021 0.000 0.964 271 H CA -0.032 56.013 56.048 -0.004 0.000 1.156 271 H CB 0.732 30.480 29.762 -0.024 0.000 1.411 271 H HN 0.198 nan 8.280 nan 0.000 0.558 272 L N 1.499 122.734 121.223 0.019 0.000 2.453 272 L HA 0.087 4.422 4.340 -0.007 0.000 0.261 272 L C 1.193 178.088 176.870 0.041 0.000 1.179 272 L CA -0.307 54.528 54.840 -0.008 0.000 0.813 272 L CB 0.794 42.787 42.059 -0.110 0.000 1.110 272 L HN 0.161 nan 8.230 nan 0.000 0.466 273 T N -3.472 111.111 114.554 0.049 0.000 2.816 273 T HA 0.039 4.384 4.350 -0.007 0.000 0.282 273 T C 0.970 175.756 174.700 0.143 0.000 0.993 273 T CA -0.208 61.951 62.100 0.099 0.000 0.994 273 T CB 0.801 69.722 68.868 0.089 0.000 1.025 273 T HN 0.681 nan 8.240 nan 0.000 0.529 274 H N 0.877 120.015 119.070 0.112 0.000 2.319 274 H HA 0.014 4.566 4.556 -0.007 0.000 0.299 274 H C 2.295 177.666 175.328 0.072 0.000 1.092 274 H CA 2.499 58.641 56.048 0.156 0.000 1.302 274 H CB -0.884 28.936 29.762 0.097 0.000 1.373 274 H HN 0.770 nan 8.280 nan 0.000 0.497 275 G N -0.215 108.607 108.800 0.037 0.000 2.422 275 G HA2 -0.233 3.722 3.960 -0.007 0.000 0.218 275 G HA3 -0.233 3.722 3.960 -0.007 0.000 0.218 275 G C 1.599 176.448 174.900 -0.084 0.000 1.146 275 G CA 0.762 45.830 45.100 -0.053 0.000 0.769 275 G HN 0.534 nan 8.290 nan 0.000 0.547 276 E N 0.225 120.399 120.200 -0.044 0.000 2.110 276 E HA -0.079 4.267 4.350 -0.007 0.000 0.193 276 E C 2.508 179.060 176.600 -0.080 0.000 0.988 276 E CA 0.911 57.269 56.400 -0.070 0.000 0.804 276 E CB -0.026 29.642 29.700 -0.053 0.000 0.745 276 E HN 0.366 nan 8.360 nan 0.000 0.458 277 K N 0.180 120.556 120.400 -0.040 0.000 2.097 277 K HA -0.078 4.238 4.320 -0.007 0.000 0.205 277 K C 2.072 178.724 176.600 0.087 0.000 1.050 277 K CA 0.827 57.149 56.287 0.057 0.000 0.938 277 K CB 0.057 32.669 32.500 0.186 0.000 0.718 277 K HN -0.024 nan 8.250 nan 0.000 0.442 278 V N 1.303 121.141 119.914 -0.126 0.000 2.515 278 V HA -0.223 3.893 4.120 -0.007 0.000 0.250 278 V C 2.252 178.234 176.094 -0.188 0.000 1.058 278 V CA 1.846 63.983 62.300 -0.273 0.000 1.064 278 V CB -0.495 31.006 31.823 -0.536 0.000 0.675 278 V HN 0.340 nan 8.190 nan 0.000 0.461 279 A N -0.321 122.377 122.820 -0.204 0.000 1.883 279 A HA -0.262 4.054 4.320 -0.007 0.000 0.217 279 A C 2.107 179.462 177.584 -0.382 0.000 1.186 279 A CA 2.119 53.899 52.037 -0.428 0.000 0.624 279 A CB -0.732 17.883 19.000 -0.642 0.000 0.822 279 A HN 0.513 nan 8.150 nan 0.000 0.444 280 F N 1.076 120.853 119.950 -0.289 0.000 2.146 280 F HA 0.014 4.537 4.527 -0.006 0.000 0.298 280 F C 2.341 178.071 175.800 -0.116 0.000 1.096 280 F CA 1.372 59.267 58.000 -0.176 0.000 1.275 280 F CB -0.651 38.305 39.000 -0.074 0.000 1.008 280 F HN 0.209 nan 8.300 nan 0.000 0.480 281 G N -1.051 107.723 108.800 -0.042 0.000 2.450 281 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.220 281 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.220 281 G C 1.633 176.390 174.900 -0.239 0.000 1.130 281 G CA 1.405 46.408 45.100 -0.161 0.000 0.760 281 G HN 0.387 nan 8.290 nan 0.000 0.557 282 T N 1.312 115.745 114.554 -0.201 0.000 2.777 282 T HA -0.000 4.345 4.350 -0.007 0.000 0.266 282 T C 2.413 176.987 174.700 -0.210 0.000 1.040 282 T CA 0.749 62.756 62.100 -0.154 0.000 1.141 282 T CB -0.170 68.681 68.868 -0.028 0.000 0.868 282 T HN 0.168 nan 8.240 nan 0.000 0.444 283 L N 0.810 121.875 121.223 -0.262 0.000 2.083 283 L HA -0.087 4.249 4.340 -0.007 0.000 0.209 283 L C 2.639 179.311 176.870 -0.330 0.000 1.083 283 L CA 0.834 55.515 54.840 -0.265 0.000 0.752 283 L CB -0.729 41.131 42.059 -0.332 0.000 0.899 283 L HN 0.155 nan 8.230 nan 0.000 0.433 284 V N -0.316 119.314 119.914 -0.473 0.000 2.343 284 V HA -0.338 3.778 4.120 -0.007 0.000 0.247 284 V C 2.471 178.393 176.094 -0.286 0.000 1.051 284 V CA 2.021 64.081 62.300 -0.400 0.000 1.036 284 V CB -0.558 31.019 31.823 -0.410 0.000 0.654 284 V HN 0.525 nan 8.190 nan 0.000 0.451 285 Q N -0.235 119.405 119.800 -0.266 0.000 2.135 285 Q HA -0.201 4.135 4.340 -0.007 0.000 0.204 285 Q C 2.172 178.111 176.000 -0.101 0.000 0.981 285 Q CA 1.815 57.480 55.803 -0.230 0.000 0.856 285 Q CB -0.202 28.449 28.738 -0.144 0.000 0.902 285 Q HN 0.631 nan 8.270 nan 0.000 0.425 286 L N -0.082 121.081 121.223 -0.099 0.000 2.141 286 L HA -0.101 4.235 4.340 -0.007 0.000 0.209 286 L C 2.426 179.379 176.870 0.138 0.000 1.094 286 L CA 0.796 55.644 54.840 0.014 0.000 0.763 286 L CB -0.494 41.468 42.059 -0.163 0.000 0.908 286 L HN 0.289 nan 8.230 nan 0.000 0.437 287 A N -0.396 122.451 122.820 0.045 0.000 2.119 287 A HA -0.028 4.288 4.320 -0.007 0.000 0.217 287 A C 2.129 179.744 177.584 0.052 0.000 1.153 287 A CA 0.923 53.030 52.037 0.116 0.000 0.692 287 A CB -0.355 18.618 19.000 -0.045 0.000 0.799 287 A HN 0.393 nan 8.150 nan 0.000 0.458 288 L N -0.752 120.450 121.223 -0.034 0.000 2.509 288 L HA 0.105 4.441 4.340 -0.007 0.000 0.222 288 L C 0.795 177.716 176.870 0.086 0.000 1.123 288 L CA 0.121 54.922 54.840 -0.066 0.000 0.856 288 L CB 0.007 41.851 42.059 -0.359 0.000 0.985 288 L HN 0.399 nan 8.230 nan 0.000 0.456 289 E N -0.128 120.148 120.200 0.126 0.000 2.302 289 E HA 0.218 4.564 4.350 -0.007 0.000 0.255 289 E C -0.454 176.095 176.600 -0.084 0.000 1.099 289 E CA -0.597 55.844 56.400 0.069 0.000 0.929 289 E CB 0.852 30.607 29.700 0.091 0.000 1.203 289 E HN 0.076 nan 8.360 nan 0.000 0.459 290 E N 1.413 121.443 120.200 -0.283 0.000 2.028 290 E HA 0.200 4.545 4.350 -0.007 0.000 0.266 290 E C -0.897 175.432 176.600 -0.452 0.000 0.962 290 E CA -0.173 56.086 56.400 -0.235 0.000 0.784 290 E CB 0.419 30.028 29.700 -0.152 0.000 1.114 290 E HN 0.270 nan 8.360 nan 0.000 0.414 291 H N 0.108 119.189 119.070 0.019 0.000 2.865 291 H HA 0.252 4.803 4.556 -0.009 0.000 0.372 291 H C 0.175 175.498 175.328 -0.009 0.000 1.173 291 H CA -0.767 55.288 56.048 0.011 0.000 1.147 291 H CB 1.969 31.743 29.762 0.020 0.000 1.805 291 H HN 0.469 nan 8.280 nan 0.000 0.553 292 S N 0.133 115.904 115.700 0.118 0.000 2.645 292 S HA 0.019 4.484 4.470 -0.007 0.000 0.266 292 S C 1.315 175.926 174.600 0.017 0.000 1.258 292 S CA -0.523 57.701 58.200 0.040 0.000 0.990 292 S CB 1.709 64.930 63.200 0.034 0.000 0.967 292 S HN 0.785 nan 8.310 nan 0.000 0.556 293 Q N 0.093 119.874 119.800 -0.032 0.000 2.096 293 Q HA -0.232 4.104 4.340 -0.007 0.000 0.204 293 Q C 1.987 177.987 176.000 0.001 0.000 0.982 293 Q CA 1.893 57.662 55.803 -0.057 0.000 0.850 293 Q CB -0.297 28.405 28.738 -0.060 0.000 0.901 293 Q HN 0.834 nan 8.270 nan 0.000 0.422 294 Q N 0.330 120.140 119.800 0.016 0.000 2.084 294 Q HA -0.215 4.121 4.340 -0.007 0.000 0.202 294 Q C 1.769 177.781 176.000 0.019 0.000 0.978 294 Q CA 1.727 57.545 55.803 0.024 0.000 0.844 294 Q CB -0.186 28.561 28.738 0.014 0.000 0.898 294 Q HN 0.360 nan 8.270 nan 0.000 0.426 295 E N 0.705 120.926 120.200 0.035 0.000 2.038 295 E HA -0.159 4.187 4.350 -0.007 0.000 0.195 295 E C 1.670 178.322 176.600 0.087 0.000 1.000 295 E CA 1.322 57.750 56.400 0.048 0.000 0.803 295 E CB -0.290 29.464 29.700 0.090 0.000 0.750 295 E HN 0.411 nan 8.360 nan 0.000 0.448 296 I N 0.621 121.232 120.570 0.068 0.000 2.226 296 I HA -0.236 3.929 4.170 -0.007 0.000 0.245 296 I C 2.260 178.429 176.117 0.087 0.000 1.100 296 I CA 1.486 62.837 61.300 0.085 0.000 1.374 296 I CB -0.391 37.635 38.000 0.043 0.000 1.057 296 I HN 0.203 nan 8.210 nan 0.000 0.413 297 E N 0.448 120.663 120.200 0.025 0.000 2.204 297 E HA -0.255 4.091 4.350 -0.007 0.000 0.195 297 E C 2.199 178.740 176.600 -0.099 0.000 0.990 297 E CA 0.638 56.998 56.400 -0.066 0.000 0.821 297 E CB -0.155 29.590 29.700 0.075 0.000 0.750 297 E HN 0.368 nan 8.360 nan 0.000 0.477 298 R N 0.068 120.540 120.500 -0.046 0.000 2.105 298 R HA -0.195 4.141 4.340 -0.007 0.000 0.239 298 R C 1.629 177.849 176.300 -0.133 0.000 1.135 298 R CA 1.465 57.489 56.100 -0.127 0.000 0.967 298 R CB -0.078 30.055 30.300 -0.278 0.000 0.861 298 R HN 0.212 nan 8.270 nan 0.000 0.442 299 Y N 0.110 120.368 120.300 -0.070 0.000 2.206 299 Y HA -0.014 4.532 4.550 -0.007 0.000 0.292 299 Y C 2.139 177.808 175.900 -0.385 0.000 1.123 299 Y CA 1.053 59.025 58.100 -0.214 0.000 1.142 299 Y CB -0.132 38.223 38.460 -0.174 0.000 1.006 299 Y HN -0.028 nan 8.280 nan 0.000 0.518 300 I N 0.275 120.821 120.570 -0.041 0.000 2.151 300 I HA -0.356 3.809 4.170 -0.007 0.000 0.243 300 I C 2.498 178.479 176.117 -0.226 0.000 1.080 300 I CA 1.960 63.206 61.300 -0.091 0.000 1.339 300 I CB -0.405 37.389 38.000 -0.344 0.000 1.039 300 I HN 0.317 nan 8.210 nan 0.000 0.409 301 E N 1.129 121.126 120.200 -0.339 0.000 2.058 301 E HA -0.294 4.051 4.350 -0.007 0.000 0.194 301 E C 2.240 178.793 176.600 -0.078 0.000 0.997 301 E CA 1.570 57.879 56.400 -0.152 0.000 0.801 301 E CB -0.096 29.580 29.700 -0.041 0.000 0.746 301 E HN 0.318 nan 8.360 nan 0.000 0.450 302 L N 0.253 121.380 121.223 -0.161 0.000 2.046 302 L HA -0.164 4.172 4.340 -0.007 0.000 0.208 302 L C 2.013 178.782 176.870 -0.169 0.000 1.077 302 L CA 1.676 56.381 54.840 -0.225 0.000 0.747 302 L CB -0.772 41.015 42.059 -0.454 0.000 0.896 302 L HN 0.221 nan 8.230 nan 0.000 0.432 303 Y N -0.363 119.890 120.300 -0.078 0.000 2.165 303 Y HA -0.223 4.324 4.550 -0.005 0.000 0.286 303 Y C 2.487 178.352 175.900 -0.058 0.000 1.155 303 Y CA 1.492 59.551 58.100 -0.069 0.000 1.164 303 Y CB -0.901 37.543 38.460 -0.027 0.000 0.978 303 Y HN 0.139 nan 8.280 nan 0.000 0.513 304 L N -1.627 119.675 121.223 0.132 0.000 2.046 304 L HA -0.261 4.074 4.340 -0.007 0.000 0.208 304 L C 2.675 179.587 176.870 0.069 0.000 1.077 304 L CA 1.272 56.175 54.840 0.105 0.000 0.747 304 L CB -0.716 41.425 42.059 0.137 0.000 0.896 304 L HN 0.356 nan 8.230 nan 0.000 0.432 305 C N 0.228 119.552 119.300 0.039 0.000 2.419 305 C HA -0.107 4.348 4.460 -0.007 0.000 0.281 305 C C 2.284 177.259 174.990 -0.025 0.000 1.336 305 C CA 0.574 59.611 59.018 0.031 0.000 1.770 305 C CB -0.768 26.977 27.740 0.008 0.000 1.929 305 C HN 0.430 nan 8.230 nan 0.000 0.509 306 L N 0.397 121.539 121.223 -0.137 0.000 2.628 306 L HA 0.212 4.548 4.340 -0.007 0.000 0.229 306 L C 0.319 177.039 176.870 -0.250 0.000 1.137 306 L CA 0.361 54.943 54.840 -0.430 0.000 0.909 306 L CB -0.413 41.383 42.059 -0.438 0.000 1.137 306 L HN 0.285 nan 8.230 nan 0.000 0.470 307 D N 0.700 121.078 120.400 -0.038 0.000 2.800 307 D HA -0.169 4.466 4.640 -0.007 0.000 0.232 307 D C -0.024 176.280 176.300 0.008 0.000 1.137 307 D CA 0.776 54.793 54.000 0.029 0.000 0.718 307 D CB -1.176 39.680 40.800 0.093 0.000 1.084 307 D HN 0.296 nan 8.370 nan 0.000 0.432 308 L N 0.613 121.840 121.223 0.005 0.000 2.360 308 L HA 0.425 4.761 4.340 -0.007 0.000 0.271 308 L C -1.593 175.260 176.870 -0.029 0.000 1.057 308 L CA -1.664 53.164 54.840 -0.021 0.000 0.803 308 L CB 0.967 43.018 42.059 -0.014 0.000 1.207 308 L HN -0.224 nan 8.230 nan 0.000 0.445 309 P HA 0.028 nan 4.420 nan 0.000 0.276 309 P C 0.018 177.303 177.300 -0.025 0.000 1.230 309 P CA -0.057 63.011 63.100 -0.053 0.000 0.776 309 P CB 1.448 33.090 31.700 -0.097 0.000 0.888 310 V N -0.450 119.501 119.914 0.062 0.000 3.382 310 V HA 0.234 4.349 4.120 -0.007 0.000 0.296 310 V C 0.480 176.739 176.094 0.276 0.000 1.529 310 V CA 0.528 62.920 62.300 0.153 0.000 1.048 310 V CB -0.144 31.761 31.823 0.135 0.000 0.878 310 V HN 0.652 nan 8.190 nan 0.000 0.442 311 T N -2.920 111.725 114.554 0.153 0.000 2.907 311 T HA 0.637 4.982 4.350 -0.007 0.000 0.290 311 T C 0.715 175.314 174.700 -0.170 0.000 1.066 311 T CA -0.436 61.733 62.100 0.115 0.000 1.012 311 T CB 2.245 71.155 68.868 0.070 0.000 1.184 311 T HN -0.015 nan 8.240 nan 0.000 0.522 312 L N 0.261 121.365 121.223 -0.200 0.000 2.083 312 L HA -0.019 4.317 4.340 -0.007 0.000 0.209 312 L C 2.966 179.681 176.870 -0.258 0.000 1.083 312 L CA 1.770 56.384 54.840 -0.376 0.000 0.752 312 L CB -0.465 41.461 42.059 -0.222 0.000 0.899 312 L HN 0.927 nan 8.230 nan 0.000 0.433 313 E N 0.324 120.445 120.200 -0.133 0.000 2.118 313 E HA -0.265 4.081 4.350 -0.007 0.000 0.195 313 E C 1.498 178.022 176.600 -0.127 0.000 0.992 313 E CA 1.588 57.926 56.400 -0.103 0.000 0.804 313 E CB 0.085 29.759 29.700 -0.044 0.000 0.741 313 E HN 0.428 nan 8.360 nan 0.000 0.458 314 D N 0.598 120.921 120.400 -0.128 0.000 2.219 314 D HA -0.132 4.503 4.640 -0.007 0.000 0.205 314 D C 1.774 177.956 176.300 -0.197 0.000 0.970 314 D CA 1.151 55.078 54.000 -0.123 0.000 0.851 314 D CB -0.164 40.588 40.800 -0.080 0.000 0.943 314 D HN 0.536 nan 8.370 nan 0.000 0.488 315 I N -2.578 117.801 120.570 -0.319 0.000 3.858 315 I HA 0.161 4.327 4.170 -0.007 0.000 0.325 315 I C -0.320 175.563 176.117 -0.389 0.000 1.403 315 I CA -0.313 60.737 61.300 -0.416 0.000 1.169 315 I CB 0.123 37.724 38.000 -0.665 0.000 1.077 315 I HN -0.338 nan 8.210 nan 0.000 0.403 316 K N 1.209 121.449 120.400 -0.267 0.000 3.230 316 K HA -0.132 4.184 4.320 -0.007 0.000 0.285 316 K C -0.029 176.440 176.600 -0.219 0.000 1.196 316 K CA 0.670 56.831 56.287 -0.211 0.000 0.838 316 K CB -2.326 30.054 32.500 -0.200 0.000 1.262 316 K HN 0.591 nan 8.250 nan 0.000 0.492 317 L N 0.207 121.287 121.223 -0.239 0.000 3.218 317 L HA 0.196 4.531 4.340 -0.007 0.000 0.279 317 L C 0.710 177.504 176.870 -0.126 0.000 1.287 317 L CA -0.530 54.193 54.840 -0.196 0.000 1.024 317 L CB 0.519 42.423 42.059 -0.258 0.000 1.409 317 L HN 0.058 nan 8.230 nan 0.000 0.580 318 K N 1.645 121.986 120.400 -0.099 0.000 2.511 318 K HA -0.099 4.217 4.320 -0.007 0.000 0.280 318 K C -0.054 176.537 176.600 -0.015 0.000 1.008 318 K CA 0.498 56.755 56.287 -0.050 0.000 1.050 318 K CB 0.296 32.772 32.500 -0.040 0.000 0.889 318 K HN 0.221 nan 8.250 nan 0.000 0.484 319 D N 0.879 121.292 120.400 0.021 0.000 2.751 319 D HA -0.212 4.423 4.640 -0.007 0.000 0.233 319 D C -0.342 175.993 176.300 0.058 0.000 1.149 319 D CA 1.174 55.202 54.000 0.047 0.000 0.682 319 D CB -1.199 39.614 40.800 0.023 0.000 1.068 319 D HN 0.683 nan 8.370 nan 0.000 0.429 320 A N 0.540 123.401 122.820 0.069 0.000 2.466 320 A HA 0.443 4.759 4.320 -0.007 0.000 0.238 320 A C 1.053 178.729 177.584 0.153 0.000 1.074 320 A CA 0.381 52.458 52.037 0.065 0.000 0.774 320 A CB 0.557 19.563 19.000 0.010 0.000 1.015 320 A HN 0.367 nan 8.150 nan 0.000 0.498 321 S N 0.520 116.290 115.700 0.117 0.000 2.632 321 S HA 0.369 4.834 4.470 -0.007 0.000 0.271 321 S C 0.964 175.694 174.600 0.217 0.000 1.260 321 S CA -0.125 58.152 58.200 0.128 0.000 1.010 321 S CB 1.125 64.364 63.200 0.066 0.000 0.965 321 S HN 0.810 nan 8.310 nan 0.000 0.534 322 R N 0.810 121.419 120.500 0.182 0.000 2.105 322 R HA -0.116 4.220 4.340 -0.007 0.000 0.239 322 R C 1.943 178.338 176.300 0.158 0.000 1.135 322 R CA 2.005 58.242 56.100 0.228 0.000 0.967 322 R CB -0.801 29.541 30.300 0.071 0.000 0.861 322 R HN 0.813 nan 8.270 nan 0.000 0.442 323 E N 0.404 120.659 120.200 0.093 0.000 2.150 323 E HA -0.141 4.205 4.350 -0.007 0.000 0.193 323 E C 1.121 177.756 176.600 0.058 0.000 0.985 323 E CA 1.680 58.118 56.400 0.063 0.000 0.814 323 E CB -0.208 29.517 29.700 0.041 0.000 0.752 323 E HN 0.392 nan 8.360 nan 0.000 0.466 324 D N -0.255 120.183 120.400 0.064 0.000 2.123 324 D HA -0.106 4.530 4.640 -0.007 0.000 0.200 324 D C 1.763 178.083 176.300 0.032 0.000 0.976 324 D CA 0.602 54.627 54.000 0.042 0.000 0.831 324 D CB -0.004 40.815 40.800 0.032 0.000 0.974 324 D HN 0.222 nan 8.370 nan 0.000 0.469 325 I N 1.007 121.603 120.570 0.044 0.000 2.394 325 I HA -0.151 4.014 4.170 -0.007 0.000 0.251 325 I C 2.474 178.590 176.117 -0.002 0.000 1.136 325 I CA 0.623 61.909 61.300 -0.023 0.000 1.425 325 I CB -0.922 37.000 38.000 -0.130 0.000 1.079 325 I HN 0.041 nan 8.210 nan 0.000 0.425 326 L N 0.196 121.446 121.223 0.044 0.000 2.201 326 L HA -0.189 4.146 4.340 -0.007 0.000 0.212 326 L C 2.483 179.359 176.870 0.009 0.000 1.105 326 L CA 1.087 55.945 54.840 0.030 0.000 0.775 326 L CB -0.363 41.722 42.059 0.044 0.000 0.913 326 L HN 0.215 nan 8.230 nan 0.000 0.440 327 K N -0.579 119.829 120.400 0.013 0.000 2.057 327 K HA -0.129 4.187 4.320 -0.007 0.000 0.207 327 K C 2.029 178.624 176.600 -0.009 0.000 1.049 327 K CA 1.130 57.423 56.287 0.010 0.000 0.931 327 K CB -0.190 32.323 32.500 0.022 0.000 0.714 327 K HN 0.118 nan 8.250 nan 0.000 0.440 328 V N 1.516 121.416 119.914 -0.022 0.000 2.295 328 V HA -0.259 3.857 4.120 -0.007 0.000 0.246 328 V C 2.392 178.417 176.094 -0.115 0.000 1.049 328 V CA 2.104 64.358 62.300 -0.076 0.000 1.024 328 V CB -0.692 31.078 31.823 -0.089 0.000 0.648 328 V HN 0.357 nan 8.190 nan 0.000 0.447 329 A N -0.434 122.332 122.820 -0.091 0.000 1.933 329 A HA -0.236 4.080 4.320 -0.007 0.000 0.218 329 A C 2.279 179.826 177.584 -0.061 0.000 1.175 329 A CA 1.954 53.936 52.037 -0.091 0.000 0.628 329 A CB -0.418 18.544 19.000 -0.063 0.000 0.814 329 A HN 0.557 nan 8.150 nan 0.000 0.444 330 K N -0.406 119.976 120.400 -0.030 0.000 2.097 330 K HA 0.020 4.335 4.320 -0.007 0.000 0.205 330 K C 2.247 178.842 176.600 -0.008 0.000 1.050 330 K CA 1.005 57.288 56.287 -0.007 0.000 0.938 330 K CB -0.248 32.256 32.500 0.006 0.000 0.718 330 K HN 0.438 nan 8.250 nan 0.000 0.442 331 A N 1.258 124.062 122.820 -0.026 0.000 1.929 331 A HA -0.018 4.298 4.320 -0.007 0.000 0.216 331 A C 2.289 179.843 177.584 -0.050 0.000 1.176 331 A CA 1.551 53.573 52.037 -0.025 0.000 0.628 331 A CB -0.509 18.472 19.000 -0.032 0.000 0.816 331 A HN 0.300 nan 8.150 nan 0.000 0.444 332 A N -0.347 122.414 122.820 -0.099 0.000 2.067 332 A HA 0.023 4.339 4.320 -0.007 0.000 0.219 332 A C 1.995 179.505 177.584 -0.124 0.000 1.158 332 A CA 1.959 53.914 52.037 -0.136 0.000 0.661 332 A CB -0.813 18.066 19.000 -0.202 0.000 0.801 332 A HN 0.725 nan 8.150 nan 0.000 0.452 333 T N -2.984 111.532 114.554 -0.064 0.000 3.134 333 T HA 0.613 4.959 4.350 -0.007 0.000 0.260 333 T C 0.664 175.479 174.700 0.192 0.000 1.027 333 T CA 0.278 62.369 62.100 -0.014 0.000 0.913 333 T CB -0.289 68.598 68.868 0.032 0.000 1.046 333 T HN 0.563 nan 8.240 nan 0.000 0.553 334 A N 2.586 125.478 122.820 0.120 0.000 2.536 334 A HA 0.313 4.629 4.320 -0.007 0.000 0.234 334 A C 0.698 178.414 177.584 0.220 0.000 1.076 334 A CA -0.493 51.625 52.037 0.135 0.000 0.769 334 A CB -0.047 19.004 19.000 0.086 0.000 1.020 334 A HN 0.750 nan 8.150 nan 0.000 0.508 335 E N 0.536 120.804 120.200 0.113 0.000 2.414 335 E HA 0.367 4.713 4.350 -0.007 0.000 0.263 335 E C 0.874 177.535 176.600 0.102 0.000 1.000 335 E CA 0.059 56.489 56.400 0.050 0.000 0.914 335 E CB 0.181 29.875 29.700 -0.009 0.000 0.948 335 E HN 1.780 nan 8.360 nan 0.000 0.444 336 G N 2.151 111.023 108.800 0.119 0.000 2.241 336 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.244 336 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.244 336 G C 0.218 175.202 174.900 0.140 0.000 0.998 336 G CA 0.163 45.329 45.100 0.111 0.000 0.621 336 G HN 0.586 nan 8.290 nan 0.000 0.519 337 E N 0.747 121.061 120.200 0.190 0.000 2.409 337 E HA 0.342 4.687 4.350 -0.007 0.000 0.257 337 E C 1.966 178.594 176.600 0.045 0.000 1.150 337 E CA 0.634 57.080 56.400 0.076 0.000 0.942 337 E CB 0.744 30.437 29.700 -0.012 0.000 0.979 337 E HN 0.432 nan 8.360 nan 0.000 0.447 338 T N -0.957 113.595 114.554 -0.004 0.000 3.035 338 T HA -0.051 4.295 4.350 -0.007 0.000 0.268 338 T C 1.925 176.622 174.700 -0.005 0.000 1.109 338 T CA 0.376 62.483 62.100 0.012 0.000 1.119 338 T CB -0.073 68.809 68.868 0.023 0.000 0.900 338 T HN 0.472 nan 8.240 nan 0.000 0.503 339 I N 1.070 121.568 120.570 -0.119 0.000 2.361 339 I HA -0.224 3.942 4.170 -0.007 0.000 0.251 339 I C 2.191 178.292 176.117 -0.027 0.000 1.133 339 I CA 1.342 62.581 61.300 -0.101 0.000 1.413 339 I CB -0.181 37.652 38.000 -0.278 0.000 1.073 339 I HN 0.302 nan 8.210 nan 0.000 0.424 340 H N 0.661 119.784 119.070 0.089 0.000 2.545 340 H HA -0.012 4.540 4.556 -0.007 0.000 0.282 340 H C 1.596 176.949 175.328 0.040 0.000 1.020 340 H CA 0.700 56.789 56.048 0.067 0.000 1.243 340 H CB -0.438 29.345 29.762 0.035 0.000 1.377 340 H HN 0.468 nan 8.280 nan 0.000 0.581 341 N N 0.506 119.279 118.700 0.120 0.000 2.459 341 N HA -0.021 4.715 4.740 -0.007 0.000 0.181 341 N C 1.400 176.901 175.510 -0.015 0.000 1.046 341 N CA 0.931 54.011 53.050 0.049 0.000 0.904 341 N CB 0.414 38.921 38.487 0.033 0.000 0.964 341 N HN 0.390 nan 8.380 nan 0.000 0.444 342 A N -1.367 121.434 122.820 -0.031 0.000 2.474 342 A HA 0.373 4.689 4.320 -0.007 0.000 0.221 342 A C -0.118 177.106 177.584 -0.599 0.000 1.298 342 A CA -0.221 51.641 52.037 -0.292 0.000 1.008 342 A CB 0.597 19.378 19.000 -0.364 0.000 1.217 342 A HN 0.052 nan 8.150 nan 0.000 0.553 343 F N -0.395 119.548 119.950 -0.011 0.000 2.613 343 F HA 0.432 4.955 4.527 -0.008 0.000 0.314 343 F C 0.042 175.863 175.800 0.034 0.000 1.075 343 F CA -0.898 57.096 58.000 -0.009 0.000 0.945 343 F CB 1.672 40.651 39.000 -0.036 0.000 1.310 343 F HN 0.108 nan 8.300 nan 0.000 0.467 344 N N 1.992 120.820 118.700 0.213 0.000 2.776 344 N HA 0.544 5.280 4.740 -0.007 0.000 0.245 344 N C -1.936 173.664 175.510 0.150 0.000 1.121 344 N CA -0.196 52.947 53.050 0.155 0.000 0.852 344 N CB 0.930 39.466 38.487 0.082 0.000 1.142 344 N HN 0.484 nan 8.380 nan 0.000 0.514 345 V N -0.385 119.623 119.914 0.157 0.000 3.102 345 V HA 0.685 4.801 4.120 -0.007 0.000 0.312 345 V C 0.411 176.551 176.094 0.077 0.000 1.135 345 V CA -0.763 61.590 62.300 0.089 0.000 1.022 345 V CB 1.075 32.915 31.823 0.028 0.000 1.056 345 V HN 0.424 nan 8.190 nan 0.000 0.436 346 T N -0.885 113.695 114.554 0.044 0.000 2.923 346 T HA 0.739 5.084 4.350 -0.007 0.000 0.281 346 T C 1.263 175.972 174.700 0.015 0.000 0.995 346 T CA -0.010 62.115 62.100 0.041 0.000 0.985 346 T CB 1.586 70.472 68.868 0.031 0.000 1.114 346 T HN 1.559 nan 8.240 nan 0.000 0.548 347 A N 0.207 123.037 122.820 0.017 0.000 1.933 347 A HA -0.070 4.246 4.320 -0.007 0.000 0.218 347 A C 1.955 179.537 177.584 -0.003 0.000 1.175 347 A CA 2.152 54.188 52.037 -0.002 0.000 0.628 347 A CB -1.381 17.623 19.000 0.007 0.000 0.814 347 A HN 1.027 nan 8.150 nan 0.000 0.444 348 D N -0.403 120.004 120.400 0.010 0.000 2.144 348 D HA -0.148 4.488 4.640 -0.007 0.000 0.199 348 D C 1.299 177.606 176.300 0.012 0.000 0.984 348 D CA 1.405 55.416 54.000 0.018 0.000 0.834 348 D CB -0.061 40.751 40.800 0.021 0.000 0.955 348 D HN 0.372 nan 8.370 nan 0.000 0.465 349 D N -0.441 119.959 120.400 0.000 0.000 2.117 349 D HA -0.119 4.517 4.640 -0.007 0.000 0.197 349 D C 2.219 178.493 176.300 -0.044 0.000 0.987 349 D CA 0.650 54.642 54.000 -0.012 0.000 0.829 349 D CB -0.201 40.591 40.800 -0.013 0.000 0.961 349 D HN 0.175 nan 8.370 nan 0.000 0.460 350 V N 1.332 121.207 119.914 -0.065 0.000 2.453 350 V HA -0.166 3.950 4.120 -0.007 0.000 0.247 350 V C 2.511 178.553 176.094 -0.088 0.000 1.048 350 V CA 1.549 63.781 62.300 -0.112 0.000 1.049 350 V CB -0.646 31.094 31.823 -0.139 0.000 0.672 350 V HN 0.158 nan 8.190 nan 0.000 0.457 351 A N -0.073 122.726 122.820 -0.036 0.000 1.902 351 A HA -0.248 4.068 4.320 -0.007 0.000 0.217 351 A C 1.967 179.600 177.584 0.082 0.000 1.181 351 A CA 2.050 54.090 52.037 0.004 0.000 0.623 351 A CB -0.604 18.439 19.000 0.072 0.000 0.818 351 A HN 0.511 nan 8.150 nan 0.000 0.443 352 D N -0.050 120.399 120.400 0.082 0.000 2.144 352 D HA -0.022 4.614 4.640 -0.007 0.000 0.199 352 D C 2.178 178.498 176.300 0.033 0.000 0.984 352 D CA 1.465 55.529 54.000 0.106 0.000 0.834 352 D CB -0.304 40.525 40.800 0.049 0.000 0.955 352 D HN 0.416 nan 8.370 nan 0.000 0.465 353 A N 0.162 122.952 122.820 -0.050 0.000 1.969 353 A HA -0.088 4.227 4.320 -0.007 0.000 0.218 353 A C 2.288 179.774 177.584 -0.163 0.000 1.169 353 A CA 0.681 52.644 52.037 -0.124 0.000 0.635 353 A CB -0.560 18.342 19.000 -0.163 0.000 0.810 353 A HN 0.203 nan 8.150 nan 0.000 0.445 354 I N -1.842 118.642 120.570 -0.144 0.000 2.252 354 I HA -0.219 3.947 4.170 -0.007 0.000 0.245 354 I C 2.128 178.163 176.117 -0.136 0.000 1.102 354 I CA 1.233 62.449 61.300 -0.140 0.000 1.385 354 I CB -0.325 37.569 38.000 -0.177 0.000 1.064 354 I HN 0.285 nan 8.210 nan 0.000 0.414 355 F N 0.880 120.823 119.950 -0.011 0.000 2.186 355 F HA -0.150 4.373 4.527 -0.008 0.000 0.299 355 F C 2.556 178.286 175.800 -0.117 0.000 1.090 355 F CA 1.189 59.174 58.000 -0.024 0.000 1.307 355 F CB -0.889 38.093 39.000 -0.030 0.000 1.019 355 F HN -0.005 nan 8.300 nan 0.000 0.489 356 A N 0.021 122.798 122.820 -0.072 0.000 1.877 356 A HA -0.073 4.243 4.320 -0.007 0.000 0.216 356 A C 2.457 179.617 177.584 -0.708 0.000 1.186 356 A CA 1.767 53.540 52.037 -0.440 0.000 0.620 356 A CB -1.324 17.372 19.000 -0.508 0.000 0.822 356 A HN 0.289 nan 8.150 nan 0.000 0.443 357 A N 0.071 122.623 122.820 -0.446 0.000 1.908 357 A HA -0.238 4.078 4.320 -0.007 0.000 0.218 357 A C 1.827 179.364 177.584 -0.079 0.000 1.181 357 A CA 2.310 54.154 52.037 -0.322 0.000 0.627 357 A CB -0.794 17.940 19.000 -0.443 0.000 0.818 357 A HN 0.613 nan 8.150 nan 0.000 0.445 358 D N -1.334 119.104 120.400 0.063 0.000 2.117 358 D HA -0.214 4.421 4.640 -0.007 0.000 0.197 358 D C 2.072 178.454 176.300 0.137 0.000 0.987 358 D CA 1.694 55.810 54.000 0.194 0.000 0.829 358 D CB -0.141 40.785 40.800 0.210 0.000 0.961 358 D HN 0.431 nan 8.370 nan 0.000 0.460 359 Q N -1.184 118.661 119.800 0.074 0.000 2.079 359 Q HA -0.156 4.179 4.340 -0.007 0.000 0.200 359 Q C 1.643 177.788 176.000 0.242 0.000 0.974 359 Q CA 1.372 57.247 55.803 0.119 0.000 0.840 359 Q CB -0.426 28.358 28.738 0.078 0.000 0.898 359 Q HN 0.428 nan 8.270 nan 0.000 0.430 360 Y N -0.353 120.008 120.300 0.102 0.000 2.181 360 Y HA -0.014 4.533 4.550 -0.006 0.000 0.288 360 Y C 2.289 178.270 175.900 0.134 0.000 1.146 360 Y CA 0.754 58.915 58.100 0.101 0.000 1.164 360 Y CB -1.297 37.205 38.460 0.070 0.000 0.982 360 Y HN 0.261 nan 8.280 nan 0.000 0.515 361 A N 0.245 123.239 122.820 0.290 0.000 1.898 361 A HA -0.176 4.140 4.320 -0.007 0.000 0.216 361 A C 2.311 180.048 177.584 0.255 0.000 1.181 361 A CA 1.576 53.761 52.037 0.246 0.000 0.620 361 A CB -0.509 18.612 19.000 0.201 0.000 0.819 361 A HN 0.358 nan 8.150 nan 0.000 0.442 362 K N -0.307 120.218 120.400 0.208 0.000 2.057 362 K HA -0.096 4.220 4.320 -0.007 0.000 0.207 362 K C 2.277 178.977 176.600 0.166 0.000 1.049 362 K CA 1.145 57.532 56.287 0.167 0.000 0.931 362 K CB -0.327 32.253 32.500 0.134 0.000 0.714 362 K HN 0.445 nan 8.250 nan 0.000 0.440 363 A N 0.643 123.578 122.820 0.191 0.000 1.933 363 A HA -0.201 4.114 4.320 -0.007 0.000 0.218 363 A C 2.032 179.709 177.584 0.155 0.000 1.175 363 A CA 1.219 53.350 52.037 0.157 0.000 0.628 363 A CB -0.652 18.450 19.000 0.170 0.000 0.814 363 A HN 0.449 nan 8.150 nan 0.000 0.444 364 Y N 0.525 120.881 120.300 0.093 0.000 2.200 364 Y HA -0.138 4.407 4.550 -0.009 0.000 0.290 364 Y C 2.216 178.156 175.900 0.067 0.000 1.137 364 Y CA 2.195 60.340 58.100 0.076 0.000 1.163 364 Y CB -0.192 38.323 38.460 0.091 0.000 0.988 364 Y HN 0.237 nan 8.280 nan 0.000 0.518 365 K N 0.333 120.848 120.400 0.190 0.000 2.097 365 K HA -0.213 4.102 4.320 -0.007 0.000 0.206 365 K C 1.924 178.517 176.600 -0.011 0.000 1.049 365 K CA 1.794 58.136 56.287 0.092 0.000 0.933 365 K CB -0.221 32.373 32.500 0.157 0.000 0.717 365 K HN 0.660 nan 8.250 nan 0.000 0.442 366 E N 1.273 121.479 120.200 0.010 0.000 2.418 366 E HA -0.082 4.263 4.350 -0.007 0.000 0.197 366 E C -0.433 176.133 176.600 -0.056 0.000 1.026 366 E CA 0.345 56.742 56.400 -0.006 0.000 0.862 366 E CB -0.172 29.540 29.700 0.019 0.000 0.799 366 E HN 0.040 nan 8.360 nan 0.000 0.518 367 K N 0.000 120.325 120.400 -0.125 0.000 2.780 367 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 367 K CA 0.000 56.165 56.287 -0.203 0.000 0.838 367 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543