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 1hju_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALTYRGVDWS SVVVEERAGV SYKNTNGNAQ PLENILAANG VNTVRQRVWV DATA SEQUENCE NPADGNYNLD YNIAIAKRAK AAGLGVYIDF HYSDTWADPA HQTMPAGWPS DATA SEQUENCE DIDNLSWKLY NYTLDAANKL QNAGIQPTIV SIGNEIRAGL LWPTGRTENW DATA SEQUENCE ANIARLLHSA AWGIKDSSLS PKPKIMIHLD NGWDWGTQNW WYTNVLKQGT DATA SEQUENCE LELSDFDMMG VSFYPFYSSS ATLSALKSSL DNMAKTWNKE IAVVETNWPI DATA SEQUENCE ScPNPRYSFP SDVKNIPFSP EGQTTFITNV ANIVSSVSRG VGLFYWEPAW DATA SEQUENCE IHNANLGSSc ADNTMFSQSG QALSSLSVFQ RI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 L N 1.929 123.127 121.223 -0.042 0.000 2.453 2 L HA 0.181 4.521 4.340 0.001 0.000 0.272 2 L C 1.595 178.405 176.870 -0.101 0.000 1.182 2 L CA 0.353 55.167 54.840 -0.042 0.000 0.858 2 L CB 0.985 43.037 42.059 -0.011 0.000 1.120 2 L HN 0.481 nan 8.230 nan 0.000 0.474 3 T N 1.343 115.794 114.554 -0.171 0.000 2.851 3 T HA -0.040 4.311 4.350 0.001 0.000 0.262 3 T C -0.172 174.210 174.700 -0.529 0.000 1.043 3 T CA 1.239 63.096 62.100 -0.405 0.000 1.140 3 T CB -0.088 68.406 68.868 -0.623 0.000 0.872 3 T HN 0.259 nan 8.240 nan 0.000 0.446 4 Y N 1.336 121.623 120.300 -0.023 0.000 2.334 4 Y HA 0.532 5.083 4.550 0.001 0.000 0.336 4 Y C 0.250 176.004 175.900 -0.244 0.000 0.960 4 Y CA -1.172 56.872 58.100 -0.094 0.000 1.164 4 Y CB 0.830 39.306 38.460 0.026 0.000 1.155 4 Y HN -0.197 nan 8.280 nan 0.000 0.478 5 R N 2.775 123.201 120.500 -0.125 0.000 2.312 5 R HA 0.654 4.995 4.340 0.001 0.000 0.310 5 R C -0.042 176.049 176.300 -0.349 0.000 1.064 5 R CA -0.497 55.538 56.100 -0.107 0.000 0.983 5 R CB 1.173 31.507 30.300 0.057 0.000 1.139 5 R HN 0.893 nan 8.270 nan 0.000 0.536 6 G N 0.691 109.104 108.800 -0.645 0.000 2.921 6 G HA2 0.672 4.633 3.960 0.001 0.000 0.291 6 G HA3 0.672 4.633 3.960 0.001 0.000 0.291 6 G C -1.052 173.671 174.900 -0.295 0.000 1.370 6 G CA -0.520 44.218 45.100 -0.603 0.000 0.847 6 G HN 0.314 nan 8.290 nan 0.000 0.532 7 V N -2.814 117.097 119.914 -0.004 0.000 3.147 7 V HA 0.722 4.843 4.120 0.001 0.000 0.306 7 V C -1.701 174.554 176.094 0.268 0.000 1.209 7 V CA -1.051 61.370 62.300 0.202 0.000 1.023 7 V CB 2.207 34.066 31.823 0.060 0.000 1.059 7 V HN 0.674 nan 8.190 nan 0.000 0.435 8 D N 3.514 124.086 120.400 0.287 0.000 2.359 8 D HA 0.253 4.894 4.640 0.001 0.000 0.230 8 D C -0.086 176.305 176.300 0.152 0.000 1.118 8 D CA -0.382 53.732 54.000 0.190 0.000 0.844 8 D CB 1.383 42.311 40.800 0.213 0.000 1.059 8 D HN 0.909 nan 8.370 nan 0.000 0.493 9 W N 4.198 125.420 121.300 -0.130 0.000 2.926 9 W HA 0.246 4.906 4.660 0.001 0.000 0.419 9 W C 0.460 176.848 176.519 -0.217 0.000 0.993 9 W CA -0.691 56.541 57.345 -0.189 0.000 2.025 9 W CB -1.424 27.932 29.460 -0.173 0.000 1.152 9 W HN 0.134 nan 8.180 nan 0.000 0.659 10 S N 1.928 117.490 115.700 -0.229 0.000 2.393 10 S HA -0.337 4.134 4.470 0.001 0.000 0.234 10 S C 2.014 176.415 174.600 -0.333 0.000 1.064 10 S CA 3.098 61.082 58.200 -0.361 0.000 1.088 10 S CB -0.718 62.191 63.200 -0.485 0.000 0.939 10 S HN 0.510 nan 8.310 nan 0.000 0.448 11 S N 1.174 116.562 115.700 -0.521 0.000 2.603 11 S HA 0.041 4.512 4.470 0.001 0.000 0.229 11 S C 1.625 175.989 174.600 -0.393 0.000 0.972 11 S CA 0.673 58.516 58.200 -0.595 0.000 0.935 11 S CB -0.514 61.836 63.200 -1.418 0.000 0.769 11 S HN 0.295 nan 8.310 nan 0.000 0.536 12 V N 1.593 121.245 119.914 -0.438 0.000 2.250 12 V HA -0.210 3.911 4.120 0.001 0.000 0.253 12 V C 2.282 178.223 176.094 -0.255 0.000 1.065 12 V CA 2.571 64.636 62.300 -0.392 0.000 1.039 12 V CB -0.747 30.606 31.823 -0.784 0.000 0.647 12 V HN 0.523 nan 8.190 nan 0.000 0.446 13 V N -0.504 119.213 119.914 -0.328 0.000 2.515 13 V HA -0.160 3.961 4.120 0.001 0.000 0.250 13 V C 2.463 178.500 176.094 -0.094 0.000 1.058 13 V CA 1.789 63.939 62.300 -0.250 0.000 1.064 13 V CB -0.036 31.495 31.823 -0.486 0.000 0.675 13 V HN 0.484 nan 8.190 nan 0.000 0.461 14 V N -0.277 119.605 119.914 -0.053 0.000 2.343 14 V HA -0.211 3.910 4.120 0.001 0.000 0.247 14 V C 2.589 178.672 176.094 -0.018 0.000 1.051 14 V CA 1.862 64.121 62.300 -0.068 0.000 1.036 14 V CB -0.533 31.199 31.823 -0.152 0.000 0.654 14 V HN 0.547 nan 8.190 nan 0.000 0.451 15 E N -0.038 120.159 120.200 -0.005 0.000 2.106 15 E HA -0.186 4.165 4.350 0.001 0.000 0.192 15 E C 2.223 178.847 176.600 0.039 0.000 0.984 15 E CA 1.062 57.519 56.400 0.095 0.000 0.806 15 E CB -0.157 29.633 29.700 0.148 0.000 0.750 15 E HN 0.710 nan 8.360 nan 0.000 0.458 16 E N 0.529 120.734 120.200 0.009 0.000 2.077 16 E HA -0.135 4.215 4.350 0.001 0.000 0.193 16 E C 2.165 178.749 176.600 -0.027 0.000 0.989 16 E CA 0.674 57.063 56.400 -0.019 0.000 0.800 16 E CB -0.112 29.581 29.700 -0.013 0.000 0.746 16 E HN 0.109 nan 8.360 nan 0.000 0.452 17 R N 0.334 120.816 120.500 -0.031 0.000 2.189 17 R HA -0.011 4.330 4.340 0.001 0.000 0.223 17 R C 1.934 178.219 176.300 -0.025 0.000 1.092 17 R CA 0.900 56.980 56.100 -0.033 0.000 0.989 17 R CB -0.043 30.233 30.300 -0.041 0.000 0.876 17 R HN 0.056 nan 8.270 nan 0.000 0.457 18 A N -0.111 122.703 122.820 -0.009 0.000 2.238 18 A HA 0.243 4.564 4.320 0.001 0.000 0.208 18 A C 1.295 178.884 177.584 0.009 0.000 1.177 18 A CA 0.711 52.736 52.037 -0.021 0.000 0.804 18 A CB 0.008 18.986 19.000 -0.036 0.000 0.823 18 A HN 0.423 nan 8.150 nan 0.000 0.482 19 G N -1.685 107.119 108.800 0.006 0.000 2.159 19 G HA2 -0.184 3.776 3.960 0.001 0.000 0.227 19 G HA3 -0.184 3.776 3.960 0.001 0.000 0.227 19 G C 0.138 175.026 174.900 -0.020 0.000 0.986 19 G CA 0.001 45.102 45.100 0.001 0.000 0.651 19 G HN 0.712 nan 8.290 nan 0.000 0.523 20 V N 1.146 121.026 119.914 -0.056 0.000 2.555 20 V HA 0.578 4.699 4.120 0.001 0.000 0.286 20 V C 0.837 176.729 176.094 -0.336 0.000 1.044 20 V CA 0.754 62.909 62.300 -0.242 0.000 1.026 20 V CB 1.662 33.225 31.823 -0.434 0.000 0.981 20 V HN 0.590 nan 8.190 nan 0.000 0.480 21 S N 4.998 120.512 115.700 -0.309 0.000 2.594 21 S HA 0.546 5.016 4.470 0.001 0.000 0.322 21 S C -0.853 173.629 174.600 -0.197 0.000 1.085 21 S CA -0.601 57.487 58.200 -0.187 0.000 1.116 21 S CB 0.076 63.236 63.200 -0.067 0.000 0.979 21 S HN 0.462 nan 8.310 nan 0.000 0.465 22 Y N 3.627 123.957 120.300 0.049 0.000 2.346 22 Y HA 0.418 4.969 4.550 0.001 0.000 0.330 22 Y C 0.865 176.846 175.900 0.134 0.000 1.178 22 Y CA -0.014 58.147 58.100 0.101 0.000 1.331 22 Y CB 0.771 39.273 38.460 0.070 0.000 1.253 22 Y HN 0.483 nan 8.280 nan 0.000 0.529 23 K N 1.917 122.534 120.400 0.362 0.000 2.426 23 K HA 0.281 4.602 4.320 0.001 0.000 0.251 23 K C -0.645 176.088 176.600 0.221 0.000 0.941 23 K CA -1.254 55.169 56.287 0.226 0.000 0.808 23 K CB 1.824 34.412 32.500 0.147 0.000 1.265 23 K HN 0.487 nan 8.250 nan 0.000 0.432 24 N N 0.610 119.393 118.700 0.138 0.000 2.294 24 N HA -0.019 4.722 4.740 0.001 0.000 0.248 24 N C 0.926 176.451 175.510 0.025 0.000 1.300 24 N CA 0.456 53.555 53.050 0.081 0.000 0.925 24 N CB 0.841 39.362 38.487 0.057 0.000 1.188 24 N HN 0.718 nan 8.380 nan 0.000 0.512 25 T N -1.457 113.083 114.554 -0.023 0.000 2.946 25 T HA -0.166 4.184 4.350 0.001 0.000 0.271 25 T C 1.100 175.792 174.700 -0.013 0.000 1.104 25 T CA 1.373 63.446 62.100 -0.045 0.000 1.114 25 T CB -0.375 68.459 68.868 -0.056 0.000 0.867 25 T HN 0.652 nan 8.240 nan 0.000 0.513 26 N N 1.147 119.850 118.700 0.005 0.000 2.392 26 N HA 0.259 5.000 4.740 0.001 0.000 0.177 26 N C 1.558 177.079 175.510 0.019 0.000 1.066 26 N CA 0.790 53.846 53.050 0.010 0.000 0.895 26 N CB -0.337 38.157 38.487 0.012 0.000 0.988 26 N HN 0.619 nan 8.380 nan 0.000 0.457 27 G N -0.567 108.251 108.800 0.030 0.000 2.192 27 G HA2 -0.225 3.735 3.960 0.001 0.000 0.193 27 G HA3 -0.225 3.735 3.960 0.001 0.000 0.193 27 G C -0.799 174.128 174.900 0.045 0.000 0.999 27 G CA -0.348 44.775 45.100 0.038 0.000 0.659 27 G HN 0.478 nan 8.290 nan 0.000 0.503 28 N N 1.394 120.123 118.700 0.048 0.000 2.422 28 N HA 0.564 5.305 4.740 0.001 0.000 0.264 28 N C 0.537 176.090 175.510 0.070 0.000 1.063 28 N CA 0.116 53.196 53.050 0.050 0.000 0.959 28 N CB 1.319 39.831 38.487 0.041 0.000 1.087 28 N HN 0.579 nan 8.380 nan 0.000 0.483 29 A N 2.645 125.505 122.820 0.066 0.000 2.540 29 A HA 0.070 4.390 4.320 0.001 0.000 0.239 29 A C 0.189 177.824 177.584 0.086 0.000 1.061 29 A CA 0.510 52.596 52.037 0.081 0.000 0.758 29 A CB 0.235 19.270 19.000 0.058 0.000 0.991 29 A HN 0.767 nan 8.150 nan 0.000 0.502 30 Q N 2.356 122.226 119.800 0.117 0.000 2.479 30 Q HA 0.426 4.767 4.340 0.001 0.000 0.276 30 Q C -3.035 173.048 176.000 0.137 0.000 0.989 30 Q CA -1.674 54.193 55.803 0.106 0.000 0.864 30 Q CB 1.995 30.790 28.738 0.095 0.000 1.444 30 Q HN 0.451 nan 8.270 nan 0.000 0.388 31 P HA -0.044 nan 4.420 nan 0.000 0.265 31 P C 0.366 177.741 177.300 0.124 0.000 1.193 31 P CA -0.109 63.065 63.100 0.123 0.000 0.765 31 P CB 0.534 32.288 31.700 0.090 0.000 0.823 32 L N 4.762 126.060 121.223 0.126 0.000 2.013 32 L HA -0.241 4.100 4.340 0.001 0.000 0.212 32 L C 2.110 179.002 176.870 0.036 0.000 1.073 32 L CA 1.959 56.805 54.840 0.010 0.000 0.753 32 L CB -1.122 40.807 42.059 -0.217 0.000 0.890 32 L HN 0.472 nan 8.230 nan 0.000 0.432 33 E N -1.016 119.238 120.200 0.090 0.000 2.118 33 E HA -0.262 4.088 4.350 0.001 0.000 0.195 33 E C 1.590 178.129 176.600 -0.101 0.000 0.992 33 E CA 1.650 57.967 56.400 -0.139 0.000 0.804 33 E CB -0.899 28.730 29.700 -0.119 0.000 0.741 33 E HN 0.620 nan 8.360 nan 0.000 0.458 34 N N 1.057 119.748 118.700 -0.015 0.000 2.216 34 N HA -0.002 4.739 4.740 0.001 0.000 0.183 34 N C 2.223 177.734 175.510 0.002 0.000 1.017 34 N CA 0.909 53.954 53.050 -0.008 0.000 0.861 34 N CB -0.178 38.322 38.487 0.020 0.000 0.986 34 N HN 0.276 nan 8.380 nan 0.000 0.428 35 I N 1.256 121.849 120.570 0.037 0.000 2.179 35 I HA -0.229 3.941 4.170 0.001 0.000 0.242 35 I C 2.153 178.289 176.117 0.032 0.000 1.088 35 I CA 0.848 62.188 61.300 0.067 0.000 1.357 35 I CB -0.246 37.852 38.000 0.163 0.000 1.051 35 I HN 0.029 nan 8.210 nan 0.000 0.409 36 L N 0.545 121.764 121.223 -0.007 0.000 2.012 36 L HA -0.242 4.098 4.340 0.001 0.000 0.210 36 L C 2.892 179.701 176.870 -0.103 0.000 1.073 36 L CA 1.559 56.353 54.840 -0.078 0.000 0.748 36 L CB -0.841 41.099 42.059 -0.199 0.000 0.891 36 L HN 0.258 nan 8.230 nan 0.000 0.431 37 A N 0.059 122.813 122.820 -0.109 0.000 1.883 37 A HA -0.204 4.116 4.320 0.001 0.000 0.217 37 A C 2.508 180.065 177.584 -0.045 0.000 1.186 37 A CA 1.842 53.825 52.037 -0.090 0.000 0.624 37 A CB -0.821 18.128 19.000 -0.085 0.000 0.822 37 A HN 0.423 nan 8.150 nan 0.000 0.444 38 A N -0.212 122.593 122.820 -0.024 0.000 2.076 38 A HA -0.163 4.158 4.320 0.001 0.000 0.220 38 A C 1.533 179.120 177.584 0.004 0.000 1.160 38 A CA 1.783 53.816 52.037 -0.006 0.000 0.653 38 A CB -0.621 18.381 19.000 0.004 0.000 0.801 38 A HN 0.618 nan 8.150 nan 0.000 0.455 39 N N -1.436 117.272 118.700 0.012 0.000 2.276 39 N HA 0.358 5.098 4.740 0.001 0.000 0.212 39 N C 0.915 176.479 175.510 0.090 0.000 1.127 39 N CA 0.915 53.995 53.050 0.049 0.000 0.834 39 N CB 0.661 39.193 38.487 0.074 0.000 1.014 39 N HN 0.535 nan 8.380 nan 0.000 0.491 40 G N -1.004 107.820 108.800 0.041 0.000 2.213 40 G HA2 -0.269 3.691 3.960 0.001 0.000 0.236 40 G HA3 -0.269 3.691 3.960 0.001 0.000 0.236 40 G C 0.055 174.961 174.900 0.010 0.000 0.991 40 G CA -0.090 45.044 45.100 0.056 0.000 0.629 40 G HN 0.163 nan 8.290 nan 0.000 0.517 41 V N 2.399 122.253 119.914 -0.099 0.000 2.599 41 V HA 0.332 4.453 4.120 0.001 0.000 0.300 41 V C 1.234 177.221 176.094 -0.178 0.000 1.034 41 V CA 1.035 63.172 62.300 -0.273 0.000 1.115 41 V CB 1.272 32.837 31.823 -0.431 0.000 0.934 41 V HN 0.698 nan 8.190 nan 0.000 0.485 42 N N 1.543 120.151 118.700 -0.153 0.000 2.159 42 N HA 0.094 4.835 4.740 0.001 0.000 0.217 42 N C -0.042 175.438 175.510 -0.051 0.000 1.223 42 N CA -0.183 52.813 53.050 -0.090 0.000 0.896 42 N CB 0.973 39.428 38.487 -0.054 0.000 1.064 42 N HN 0.570 nan 8.380 nan 0.000 0.518 43 T N 0.241 114.754 114.554 -0.068 0.000 2.956 43 T HA 0.551 4.902 4.350 0.001 0.000 0.312 43 T C -1.036 173.691 174.700 0.044 0.000 1.151 43 T CA -0.773 61.367 62.100 0.067 0.000 1.024 43 T CB 2.319 71.376 68.868 0.315 0.000 1.140 43 T HN 0.118 nan 8.240 nan 0.000 0.473 44 V N 0.549 120.473 119.914 0.017 0.000 2.604 44 V HA 0.785 4.905 4.120 0.001 0.000 0.305 44 V C -0.232 175.918 176.094 0.094 0.000 1.043 44 V CA -1.213 61.041 62.300 -0.077 0.000 0.888 44 V CB 1.757 33.189 31.823 -0.652 0.000 0.995 44 V HN 0.910 nan 8.190 nan 0.000 0.429 45 R N 2.964 123.509 120.500 0.075 0.000 2.428 45 R HA 0.659 5.000 4.340 0.001 0.000 0.294 45 R C -0.778 175.484 176.300 -0.064 0.000 1.000 45 R CA -0.408 55.540 56.100 -0.252 0.000 0.960 45 R CB 1.422 31.347 30.300 -0.624 0.000 1.076 45 R HN 0.942 nan 8.270 nan 0.000 0.475 46 Q N 3.620 123.328 119.800 -0.153 0.000 2.305 46 Q HA 0.285 4.625 4.340 0.001 0.000 0.271 46 Q C -1.118 174.756 176.000 -0.210 0.000 1.046 46 Q CA -0.979 54.764 55.803 -0.100 0.000 0.798 46 Q CB 2.778 31.515 28.738 -0.001 0.000 1.286 46 Q HN 0.618 nan 8.270 nan 0.000 0.435 47 R N 0.142 120.462 120.500 -0.301 0.000 2.390 47 R HA 0.570 4.911 4.340 0.001 0.000 0.291 47 R C -0.747 175.267 176.300 -0.476 0.000 1.070 47 R CA -0.548 55.306 56.100 -0.410 0.000 1.014 47 R CB 0.644 30.531 30.300 -0.689 0.000 1.007 47 R HN 0.188 nan 8.270 nan 0.000 0.466 48 V N 3.413 123.164 119.914 -0.271 0.000 2.409 48 V HA 0.332 4.452 4.120 0.001 0.000 0.291 48 V C -0.793 175.429 176.094 0.214 0.000 1.020 48 V CA -0.743 61.511 62.300 -0.077 0.000 0.848 48 V CB 1.147 32.972 31.823 0.003 0.000 0.990 48 V HN 0.665 nan 8.190 nan 0.000 0.430 49 W N 3.204 124.468 121.300 -0.060 0.000 2.570 49 W HA 0.607 5.268 4.660 0.001 0.000 0.337 49 W C 0.970 177.514 176.519 0.041 0.000 1.067 49 W CA -1.182 56.120 57.345 -0.072 0.000 1.229 49 W CB 1.328 30.681 29.460 -0.177 0.000 1.355 49 W HN 0.306 nan 8.180 nan 0.000 0.555 50 V N 2.192 122.212 119.914 0.177 0.000 2.216 50 V HA -0.222 3.899 4.120 0.001 0.000 0.243 50 V C 0.444 176.629 176.094 0.151 0.000 1.044 50 V CA 1.824 64.194 62.300 0.118 0.000 0.995 50 V CB -0.648 31.010 31.823 -0.275 0.000 0.633 50 V HN 0.598 nan 8.190 nan 0.000 0.446 51 N N -0.004 118.727 118.700 0.050 0.000 2.687 51 N HA 0.241 4.981 4.740 0.001 0.000 0.275 51 N C -2.902 172.627 175.510 0.032 0.000 1.789 51 N CA -0.780 52.306 53.050 0.061 0.000 0.806 51 N CB 1.429 39.950 38.487 0.056 0.000 1.256 51 N HN 0.361 nan 8.380 nan 0.000 0.500 52 P HA 0.031 nan 4.420 nan 0.000 0.268 52 P C 0.635 177.948 177.300 0.023 0.000 1.204 52 P CA 0.014 63.158 63.100 0.075 0.000 0.768 52 P CB 1.543 33.370 31.700 0.213 0.000 0.842 53 A N 4.410 127.234 122.820 0.006 0.000 1.892 53 A HA -0.239 4.082 4.320 0.001 0.000 0.218 53 A C 1.506 179.082 177.584 -0.014 0.000 1.188 53 A CA 2.326 54.361 52.037 -0.003 0.000 0.631 53 A CB -1.353 17.644 19.000 -0.005 0.000 0.822 53 A HN 0.644 nan 8.150 nan 0.000 0.447 54 D N -2.466 117.918 120.400 -0.026 0.000 2.349 54 D HA 0.306 4.947 4.640 0.001 0.000 0.224 54 D C 1.195 177.438 176.300 -0.095 0.000 1.029 54 D CA 1.038 55.005 54.000 -0.055 0.000 0.879 54 D CB -0.527 40.234 40.800 -0.064 0.000 0.906 54 D HN 0.823 nan 8.370 nan 0.000 0.528 55 G N -0.035 108.713 108.800 -0.087 0.000 2.245 55 G HA2 -0.344 3.617 3.960 0.001 0.000 0.264 55 G HA3 -0.344 3.617 3.960 0.001 0.000 0.264 55 G C 0.140 174.875 174.900 -0.274 0.000 0.985 55 G CA 0.081 45.115 45.100 -0.110 0.000 0.625 55 G HN 0.425 nan 8.290 nan 0.000 0.536 56 N N 0.706 119.114 118.700 -0.486 0.000 2.454 56 N HA 0.323 5.063 4.740 0.001 0.000 0.260 56 N C 0.752 175.424 175.510 -1.397 0.000 1.218 56 N CA 0.835 53.187 53.050 -1.164 0.000 0.904 56 N CB -0.026 37.647 38.487 -1.356 0.000 1.065 56 N HN 0.472 nan 8.380 nan 0.000 0.462 57 Y N -2.820 116.597 120.300 -1.471 0.000 4.841 57 Y HA -0.336 4.214 4.550 0.001 0.000 0.242 57 Y C 0.911 176.515 175.900 -0.493 0.000 1.002 57 Y CA 0.401 57.833 58.100 -1.113 0.000 2.011 57 Y CB -2.711 34.791 38.460 -1.597 0.000 1.554 57 Y HN 0.692 nan 8.280 nan 0.000 0.618 58 N N -0.605 117.994 118.700 -0.169 0.000 2.327 58 N HA 0.309 5.050 4.740 0.001 0.000 0.257 58 N C 1.114 176.676 175.510 0.088 0.000 1.281 58 N CA -0.244 52.826 53.050 0.034 0.000 0.942 58 N CB 0.672 39.189 38.487 0.049 0.000 1.199 58 N HN 0.075 nan 8.380 nan 0.000 0.532 59 L N 0.334 121.636 121.223 0.132 0.000 2.042 59 L HA -0.174 4.166 4.340 0.001 0.000 0.210 59 L C 1.600 178.518 176.870 0.080 0.000 1.076 59 L CA 1.858 56.768 54.840 0.117 0.000 0.749 59 L CB -0.924 41.214 42.059 0.131 0.000 0.893 59 L HN 0.612 nan 8.230 nan 0.000 0.432 60 D N -1.779 118.664 120.400 0.072 0.000 2.117 60 D HA -0.260 4.380 4.640 0.001 0.000 0.197 60 D C 2.007 178.326 176.300 0.032 0.000 0.987 60 D CA 1.480 55.505 54.000 0.040 0.000 0.829 60 D CB -0.298 40.521 40.800 0.031 0.000 0.961 60 D HN 0.471 nan 8.370 nan 0.000 0.460 61 Y N 1.980 122.225 120.300 -0.091 0.000 2.165 61 Y HA -0.180 4.370 4.550 0.001 0.000 0.286 61 Y C 1.921 177.736 175.900 -0.142 0.000 1.155 61 Y CA 1.512 59.524 58.100 -0.147 0.000 1.164 61 Y CB -0.224 38.108 38.460 -0.213 0.000 0.978 61 Y HN -0.084 nan 8.280 nan 0.000 0.513 62 N N 0.307 119.086 118.700 0.131 0.000 2.188 62 N HA -0.148 4.592 4.740 0.001 0.000 0.184 62 N C 1.933 177.431 175.510 -0.021 0.000 1.018 62 N CA 1.683 54.760 53.050 0.044 0.000 0.858 62 N CB -0.162 38.349 38.487 0.041 0.000 0.989 62 N HN 0.435 nan 8.380 nan 0.000 0.426 63 I N 1.306 121.867 120.570 -0.015 0.000 2.252 63 I HA -0.215 3.956 4.170 0.001 0.000 0.245 63 I C 2.443 178.533 176.117 -0.046 0.000 1.102 63 I CA 0.698 61.988 61.300 -0.016 0.000 1.385 63 I CB -0.255 37.743 38.000 -0.004 0.000 1.064 63 I HN 0.043 nan 8.210 nan 0.000 0.414 64 A N 1.624 124.385 122.820 -0.099 0.000 1.883 64 A HA -0.213 4.107 4.320 0.001 0.000 0.217 64 A C 2.291 179.789 177.584 -0.144 0.000 1.186 64 A CA 2.073 54.029 52.037 -0.136 0.000 0.624 64 A CB -0.932 17.943 19.000 -0.208 0.000 0.822 64 A HN 0.602 nan 8.150 nan 0.000 0.444 65 I N -3.178 117.256 120.570 -0.225 0.000 2.617 65 I HA 0.079 4.250 4.170 0.001 0.000 0.256 65 I C 2.337 178.542 176.117 0.146 0.000 1.167 65 I CA 1.170 62.373 61.300 -0.161 0.000 1.469 65 I CB -0.466 37.227 38.000 -0.513 0.000 1.098 65 I HN 0.173 nan 8.210 nan 0.000 0.436 66 A N 2.082 124.955 122.820 0.088 0.000 1.933 66 A HA -0.149 4.172 4.320 0.001 0.000 0.218 66 A C 2.395 180.031 177.584 0.086 0.000 1.175 66 A CA 1.610 53.720 52.037 0.122 0.000 0.628 66 A CB -0.497 18.540 19.000 0.062 0.000 0.814 66 A HN 0.457 nan 8.150 nan 0.000 0.444 67 K N -0.596 119.832 120.400 0.047 0.000 2.057 67 K HA -0.116 4.204 4.320 0.001 0.000 0.207 67 K C 2.290 178.918 176.600 0.047 0.000 1.049 67 K CA 1.442 57.748 56.287 0.031 0.000 0.931 67 K CB -0.175 32.329 32.500 0.007 0.000 0.714 67 K HN 0.396 nan 8.250 nan 0.000 0.440 68 R N 0.358 120.906 120.500 0.081 0.000 2.075 68 R HA -0.080 4.261 4.340 0.001 0.000 0.232 68 R C 2.388 178.752 176.300 0.107 0.000 1.126 68 R CA 1.219 57.386 56.100 0.113 0.000 0.963 68 R CB -0.308 30.100 30.300 0.180 0.000 0.858 68 R HN 0.180 nan 8.270 nan 0.000 0.435 69 A N 1.514 124.413 122.820 0.133 0.000 1.877 69 A HA -0.220 4.100 4.320 0.001 0.000 0.216 69 A C 2.057 179.613 177.584 -0.046 0.000 1.186 69 A CA 1.537 53.543 52.037 -0.052 0.000 0.620 69 A CB -0.421 18.542 19.000 -0.062 0.000 0.822 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 K N -0.247 120.154 120.400 0.002 0.000 2.063 70 K HA -0.145 4.176 4.320 0.001 0.000 0.208 70 K C 2.055 178.651 176.600 -0.008 0.000 1.048 70 K CA 1.399 57.685 56.287 -0.002 0.000 0.928 70 K CB -0.349 32.158 32.500 0.012 0.000 0.713 70 K HN 0.366 nan 8.250 nan 0.000 0.442 71 A N 0.520 123.340 122.820 0.001 0.000 2.070 71 A HA -0.022 4.299 4.320 0.001 0.000 0.220 71 A C 2.002 179.579 177.584 -0.012 0.000 1.159 71 A CA 1.609 53.646 52.037 -0.001 0.000 0.656 71 A CB -0.414 18.591 19.000 0.009 0.000 0.800 71 A HN 0.461 nan 8.150 nan 0.000 0.453 72 A N -1.782 121.021 122.820 -0.029 0.000 2.307 72 A HA 0.444 4.765 4.320 0.001 0.000 0.218 72 A C 1.625 179.173 177.584 -0.059 0.000 1.228 72 A CA 0.992 53.000 52.037 -0.048 0.000 0.857 72 A CB -0.873 18.078 19.000 -0.081 0.000 0.897 72 A HN 1.802 nan 8.150 nan 0.000 0.495 73 G N -0.864 107.908 108.800 -0.047 0.000 2.143 73 G HA2 -0.212 3.749 3.960 0.001 0.000 0.248 73 G HA3 -0.212 3.749 3.960 0.001 0.000 0.248 73 G C -0.036 174.830 174.900 -0.057 0.000 0.991 73 G CA 0.402 45.477 45.100 -0.042 0.000 0.689 73 G HN 0.470 nan 8.290 nan 0.000 0.522 74 L N 0.675 121.848 121.223 -0.084 0.000 2.307 74 L HA 0.676 5.016 4.340 0.001 0.000 0.282 74 L C 1.310 178.149 176.870 -0.052 0.000 1.051 74 L CA -0.510 54.267 54.840 -0.105 0.000 0.804 74 L CB 1.461 43.387 42.059 -0.222 0.000 1.197 74 L HN 0.181 nan 8.230 nan 0.000 0.431 75 G N 2.006 110.804 108.800 -0.002 0.000 2.572 75 G HA2 0.476 4.436 3.960 0.001 0.000 0.261 75 G HA3 0.476 4.436 3.960 0.001 0.000 0.261 75 G C -0.614 174.322 174.900 0.060 0.000 1.197 75 G CA -0.319 44.814 45.100 0.054 0.000 0.870 75 G HN 0.322 nan 8.290 nan 0.000 0.548 76 V N 1.294 121.254 119.914 0.077 0.000 2.495 76 V HA 0.310 4.431 4.120 0.001 0.000 0.298 76 V C -1.117 175.052 176.094 0.125 0.000 1.031 76 V CA -0.895 61.459 62.300 0.089 0.000 0.871 76 V CB 1.573 33.435 31.823 0.065 0.000 0.988 76 V HN 0.666 nan 8.190 nan 0.000 0.432 77 Y N 5.985 126.257 120.300 -0.047 0.000 2.402 77 Y HA 0.558 5.108 4.550 0.001 0.000 0.332 77 Y C -0.639 175.166 175.900 -0.160 0.000 0.960 77 Y CA -2.158 55.854 58.100 -0.146 0.000 1.228 77 Y CB 0.927 39.220 38.460 -0.278 0.000 1.120 77 Y HN 0.425 nan 8.280 nan 0.000 0.491 78 I N 6.078 126.743 120.570 0.159 0.000 2.352 78 I HA 0.092 4.263 4.170 0.001 0.000 0.290 78 I C -0.130 175.928 176.117 -0.099 0.000 1.036 78 I CA -0.129 61.098 61.300 -0.121 0.000 1.336 78 I CB 0.953 38.741 38.000 -0.355 0.000 1.407 78 I HN 0.581 nan 8.210 nan 0.000 0.497 79 D N 7.463 127.756 120.400 -0.179 0.000 2.485 79 D HA 0.229 4.869 4.640 0.001 0.000 0.229 79 D C -0.705 175.610 176.300 0.025 0.000 1.101 79 D CA -0.406 53.584 54.000 -0.017 0.000 0.906 79 D CB 0.139 40.917 40.800 -0.037 0.000 1.019 79 D HN 0.013 nan 8.370 nan 0.000 0.516 80 F N 2.494 122.454 119.950 0.018 0.000 2.502 80 F HA 0.159 4.687 4.527 0.001 0.000 0.371 80 F C 1.889 177.590 175.800 -0.164 0.000 1.083 80 F CA 0.024 57.919 58.000 -0.174 0.000 1.174 80 F CB 0.729 39.339 39.000 -0.649 0.000 1.096 80 F HN 0.515 nan 8.300 nan 0.000 0.545 81 H N 3.030 122.135 119.070 0.058 0.000 2.544 81 H HA -0.042 4.515 4.556 0.001 0.000 0.269 81 H C -0.030 175.305 175.328 0.011 0.000 0.970 81 H CA 0.148 56.220 56.048 0.040 0.000 1.219 81 H CB 0.162 29.998 29.762 0.123 0.000 1.421 81 H HN 0.544 nan 8.280 nan 0.000 0.555 82 Y N 0.984 121.383 120.300 0.164 0.000 3.078 82 Y HA -0.240 4.310 4.550 0.001 0.000 0.202 82 Y C 0.284 175.972 175.900 -0.354 0.000 1.322 82 Y CA 0.652 58.666 58.100 -0.144 0.000 1.118 82 Y CB -2.008 36.435 38.460 -0.028 0.000 1.343 82 Y HN 0.106 nan 8.280 nan 0.000 0.499 83 S N -1.339 114.215 115.700 -0.243 0.000 2.615 83 S HA 0.486 4.956 4.470 0.001 0.000 0.268 83 S C 0.186 174.525 174.600 -0.435 0.000 1.146 83 S CA -0.512 57.450 58.200 -0.396 0.000 0.818 83 S CB 1.209 64.198 63.200 -0.352 0.000 1.111 83 S HN 0.104 nan 8.310 nan 0.000 0.465 84 D N 1.127 121.251 120.400 -0.460 0.000 2.349 84 D HA 0.203 4.844 4.640 0.001 0.000 0.215 84 D C 0.653 176.528 176.300 -0.710 0.000 1.016 84 D CA 0.742 54.515 54.000 -0.379 0.000 0.870 84 D CB 0.705 41.348 40.800 -0.262 0.000 0.917 84 D HN 0.437 nan 8.370 nan 0.000 0.524 85 T N -1.682 112.212 114.554 -1.100 0.000 2.681 85 T HA 0.288 4.639 4.350 0.001 0.000 0.296 85 T C -1.402 172.360 174.700 -1.563 0.000 1.157 85 T CA -0.803 60.237 62.100 -1.767 0.000 1.025 85 T CB 0.257 68.651 68.868 -0.790 0.000 1.441 85 T HN -0.084 nan 8.240 nan 0.000 0.504 86 W N 1.824 122.562 121.300 -0.936 0.000 2.493 86 W HA 0.395 5.056 4.660 0.001 0.000 0.337 86 W C 0.542 176.960 176.519 -0.168 0.000 1.234 86 W CA -0.129 57.109 57.345 -0.179 0.000 1.286 86 W CB -0.120 29.322 29.460 -0.030 0.000 1.188 86 W HN 0.687 nan 8.180 nan 0.000 0.564 87 A N 4.015 126.974 122.820 0.232 0.000 2.287 87 A HA 0.675 4.996 4.320 0.001 0.000 0.317 87 A C -0.682 176.825 177.584 -0.128 0.000 1.220 87 A CA -0.617 51.368 52.037 -0.087 0.000 0.835 87 A CB 0.594 19.471 19.000 -0.206 0.000 1.180 87 A HN 0.622 nan 8.150 nan 0.000 0.500 88 D N 1.573 121.893 120.400 -0.134 0.000 2.752 88 D HA 0.527 5.168 4.640 0.001 0.000 0.313 88 D C -2.695 173.520 176.300 -0.141 0.000 1.225 88 D CA -1.374 52.547 54.000 -0.131 0.000 0.976 88 D CB 0.385 41.144 40.800 -0.068 0.000 1.443 88 D HN 0.050 nan 8.370 nan 0.000 0.515 89 P HA 0.006 nan 4.420 nan 0.000 0.221 89 P C 0.674 178.034 177.300 0.100 0.000 1.145 89 P CA 1.889 64.989 63.100 -0.001 0.000 0.795 89 P CB 0.108 31.796 31.700 -0.020 0.000 0.775 90 A N -2.331 120.488 122.820 -0.002 0.000 2.390 90 A HA 0.151 4.472 4.320 0.001 0.000 0.232 90 A C -0.187 177.049 177.584 -0.580 0.000 1.233 90 A CA 0.259 52.246 52.037 -0.084 0.000 0.907 90 A CB -0.528 18.368 19.000 -0.174 0.000 0.967 90 A HN 0.203 nan 8.150 nan 0.000 0.512 91 H N -0.562 118.259 119.070 -0.415 0.000 3.181 91 H HA 0.465 5.021 4.556 0.001 0.000 0.331 91 H C -0.989 173.844 175.328 -0.826 0.000 0.988 91 H CA -0.426 55.276 56.048 -0.577 0.000 1.449 91 H CB 1.039 30.647 29.762 -0.256 0.000 1.749 91 H HN 0.057 nan 8.280 nan 0.000 0.501 92 Q N 2.592 121.670 119.800 -1.203 0.000 2.805 92 Q HA 0.188 4.529 4.340 0.001 0.000 0.360 92 Q C -0.508 175.137 176.000 -0.592 0.000 0.832 92 Q CA -0.298 54.921 55.803 -0.972 0.000 1.020 92 Q CB 1.129 28.978 28.738 -1.482 0.000 1.444 92 Q HN 0.654 nan 8.270 nan 0.000 0.391 93 T N 1.475 115.812 114.554 -0.362 0.000 2.853 93 T HA 0.120 4.470 4.350 0.001 0.000 0.298 93 T C 0.648 175.214 174.700 -0.225 0.000 0.978 93 T CA -0.134 61.841 62.100 -0.209 0.000 1.152 93 T CB 0.223 68.990 68.868 -0.168 0.000 0.914 93 T HN 0.313 nan 8.240 nan 0.000 0.539 94 M N 5.798 125.310 119.600 -0.146 0.000 2.248 94 M HA 0.145 4.626 4.480 0.001 0.000 0.343 94 M C -2.328 173.781 176.300 -0.319 0.000 1.243 94 M CA -1.495 53.699 55.300 -0.176 0.000 1.025 94 M CB 0.012 32.588 32.600 -0.039 0.000 1.759 94 M HN 0.250 nan 8.290 nan 0.000 0.452 95 P HA 0.181 nan 4.420 nan 0.000 0.268 95 P C -1.351 175.688 177.300 -0.436 0.000 1.205 95 P CA -0.139 62.500 63.100 -0.768 0.000 0.771 95 P CB 0.509 31.175 31.700 -1.722 0.000 0.858 96 A N 3.035 125.710 122.820 -0.242 0.000 2.520 96 A HA 0.421 4.741 4.320 0.001 0.000 0.245 96 A C 1.555 179.164 177.584 0.041 0.000 1.072 96 A CA 0.895 52.886 52.037 -0.076 0.000 0.761 96 A CB -1.293 17.676 19.000 -0.052 0.000 1.004 96 A HN 0.858 nan 8.150 nan 0.000 0.499 97 G N 0.856 109.721 108.800 0.108 0.000 2.234 97 G HA2 -0.218 3.742 3.960 0.001 0.000 0.235 97 G HA3 -0.218 3.742 3.960 0.001 0.000 0.235 97 G C -0.058 175.024 174.900 0.303 0.000 0.997 97 G CA 0.181 45.394 45.100 0.187 0.000 0.623 97 G HN 0.755 nan 8.290 nan 0.000 0.514 98 W N 3.364 124.648 121.300 -0.026 0.000 2.218 98 W HA 0.576 5.236 4.660 0.001 0.000 0.326 98 W C -1.204 175.308 176.519 -0.011 0.000 1.276 98 W CA -2.087 55.242 57.345 -0.027 0.000 1.210 98 W CB 0.071 29.502 29.460 -0.048 0.000 1.143 98 W HN 0.075 nan 8.180 nan 0.000 0.563 99 P HA 0.124 nan 4.420 nan 0.000 0.274 99 P C 0.115 177.485 177.300 0.117 0.000 1.231 99 P CA -0.058 63.103 63.100 0.102 0.000 0.790 99 P CB 1.498 33.229 31.700 0.051 0.000 0.951 100 S N -0.676 115.076 115.700 0.086 0.000 2.470 100 S HA -0.020 4.450 4.470 0.001 0.000 0.222 100 S C 0.668 175.304 174.600 0.060 0.000 1.024 100 S CA 0.082 58.328 58.200 0.077 0.000 0.931 100 S CB -0.330 62.905 63.200 0.059 0.000 0.791 100 S HN 0.684 nan 8.310 nan 0.000 0.513 101 D N 1.814 122.244 120.400 0.049 0.000 2.389 101 D HA 0.019 4.659 4.640 0.001 0.000 0.247 101 D C 1.169 177.494 176.300 0.041 0.000 1.128 101 D CA -0.318 53.703 54.000 0.036 0.000 0.884 101 D CB 1.068 41.887 40.800 0.031 0.000 1.194 101 D HN 0.006 nan 8.370 nan 0.000 0.441 102 I N 2.118 122.705 120.570 0.028 0.000 2.151 102 I HA -0.333 3.838 4.170 0.001 0.000 0.243 102 I C 1.383 177.518 176.117 0.029 0.000 1.080 102 I CA 1.755 63.072 61.300 0.028 0.000 1.339 102 I CB -0.313 37.692 38.000 0.008 0.000 1.039 102 I HN 0.359 nan 8.210 nan 0.000 0.409 103 D N 0.541 120.951 120.400 0.017 0.000 2.092 103 D HA -0.191 4.449 4.640 0.001 0.000 0.193 103 D C 1.976 178.318 176.300 0.069 0.000 0.994 103 D CA 1.548 55.553 54.000 0.008 0.000 0.828 103 D CB -0.568 40.225 40.800 -0.012 0.000 0.963 103 D HN 0.448 nan 8.370 nan 0.000 0.450 104 N N 0.265 119.025 118.700 0.099 0.000 2.270 104 N HA -0.091 4.650 4.740 0.001 0.000 0.181 104 N C 1.946 177.521 175.510 0.109 0.000 1.016 104 N CA 0.188 53.333 53.050 0.157 0.000 0.870 104 N CB -0.170 38.383 38.487 0.109 0.000 0.979 104 N HN 0.134 nan 8.380 nan 0.000 0.431 105 L N 1.077 122.343 121.223 0.073 0.000 2.046 105 L HA -0.052 4.288 4.340 0.001 0.000 0.208 105 L C 2.419 179.317 176.870 0.046 0.000 1.077 105 L CA 1.504 56.376 54.840 0.053 0.000 0.747 105 L CB -1.029 41.086 42.059 0.093 0.000 0.896 105 L HN -0.009 nan 8.230 nan 0.000 0.432 106 S N -1.497 114.251 115.700 0.081 0.000 2.370 106 S HA -0.254 4.216 4.470 0.001 0.000 0.226 106 S C 1.801 176.505 174.600 0.173 0.000 1.033 106 S CA 1.430 59.688 58.200 0.096 0.000 1.011 106 S CB -0.646 62.594 63.200 0.067 0.000 0.852 106 S HN 0.687 nan 8.310 nan 0.000 0.457 107 W N 2.203 123.475 121.300 -0.048 0.000 2.388 107 W HA 0.141 4.802 4.660 0.001 0.000 0.294 107 W C 2.265 178.751 176.519 -0.055 0.000 1.212 107 W CA 0.907 58.228 57.345 -0.041 0.000 1.271 107 W CB -0.708 28.713 29.460 -0.066 0.000 1.126 107 W HN 0.183 nan 8.180 nan 0.000 0.535 108 K N 0.552 120.930 120.400 -0.036 0.000 2.057 108 K HA -0.159 4.161 4.320 0.001 0.000 0.206 108 K C 2.082 178.400 176.600 -0.470 0.000 1.050 108 K CA 1.259 57.299 56.287 -0.411 0.000 0.935 108 K CB -1.193 30.899 32.500 -0.679 0.000 0.715 108 K HN 0.227 nan 8.250 nan 0.000 0.439 109 L N 0.559 121.596 121.223 -0.309 0.000 2.046 109 L HA -0.182 4.159 4.340 0.001 0.000 0.208 109 L C 2.278 179.146 176.870 -0.003 0.000 1.077 109 L CA 1.768 56.492 54.840 -0.192 0.000 0.747 109 L CB -0.917 41.081 42.059 -0.102 0.000 0.896 109 L HN 0.268 nan 8.230 nan 0.000 0.432 110 Y N 0.357 120.649 120.300 -0.013 0.000 2.114 110 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 110 Y C 2.410 178.330 175.900 0.034 0.000 1.143 110 Y CA 2.136 60.274 58.100 0.064 0.000 1.135 110 Y CB -0.343 38.216 38.460 0.165 0.000 0.980 110 Y HN 0.325 nan 8.280 nan 0.000 0.499 111 N N -0.299 118.457 118.700 0.094 0.000 2.069 111 N HA -0.266 4.475 4.740 0.001 0.000 0.191 111 N C 1.738 177.182 175.510 -0.111 0.000 1.031 111 N CA 1.874 54.888 53.050 -0.059 0.000 0.852 111 N CB -1.215 37.194 38.487 -0.130 0.000 1.018 111 N HN 0.606 nan 8.380 nan 0.000 0.423 112 Y N 1.797 121.979 120.300 -0.198 0.000 2.128 112 Y HA -0.205 4.346 4.550 0.001 0.000 0.284 112 Y C 2.263 178.115 175.900 -0.081 0.000 1.154 112 Y CA 1.937 59.983 58.100 -0.089 0.000 1.149 112 Y CB -0.731 37.733 38.460 0.007 0.000 0.976 112 Y HN -0.008 nan 8.280 nan 0.000 0.505 113 T N 1.422 115.865 114.554 -0.184 0.000 2.708 113 T HA -0.192 4.159 4.350 0.001 0.000 0.266 113 T C 1.790 176.317 174.700 -0.288 0.000 1.037 113 T CA 1.498 63.401 62.100 -0.329 0.000 1.146 113 T CB -0.728 68.062 68.868 -0.129 0.000 0.865 113 T HN 0.349 nan 8.240 nan 0.000 0.435 114 L N 1.802 122.831 121.223 -0.324 0.000 2.012 114 L HA -0.102 4.238 4.340 0.001 0.000 0.210 114 L C 2.089 178.852 176.870 -0.179 0.000 1.073 114 L CA 2.152 56.820 54.840 -0.288 0.000 0.748 114 L CB -0.914 40.879 42.059 -0.443 0.000 0.891 114 L HN 0.203 nan 8.230 nan 0.000 0.431 115 D N -0.693 119.595 120.400 -0.186 0.000 2.104 115 D HA -0.219 4.421 4.640 0.001 0.000 0.194 115 D C 2.096 178.323 176.300 -0.122 0.000 0.994 115 D CA 1.663 55.586 54.000 -0.129 0.000 0.830 115 D CB -0.126 40.605 40.800 -0.113 0.000 0.959 115 D HN 0.477 nan 8.370 nan 0.000 0.452 116 A N 0.415 123.107 122.820 -0.215 0.000 1.902 116 A HA 0.016 4.337 4.320 0.001 0.000 0.217 116 A C 2.397 179.994 177.584 0.022 0.000 1.181 116 A CA 2.293 54.264 52.037 -0.110 0.000 0.623 116 A CB -1.174 17.718 19.000 -0.180 0.000 0.818 116 A HN 0.359 nan 8.150 nan 0.000 0.443 117 A N 0.322 123.154 122.820 0.019 0.000 1.877 117 A HA -0.210 4.111 4.320 0.001 0.000 0.216 117 A C 1.926 179.523 177.584 0.021 0.000 1.186 117 A CA 1.821 53.890 52.037 0.054 0.000 0.620 117 A CB -0.647 18.373 19.000 0.034 0.000 0.822 117 A HN 0.549 nan 8.150 nan 0.000 0.443 118 N N -0.038 118.658 118.700 -0.007 0.000 2.166 118 N HA -0.112 4.629 4.740 0.001 0.000 0.186 118 N C 1.596 177.109 175.510 0.005 0.000 1.019 118 N CA 1.414 54.463 53.050 -0.002 0.000 0.856 118 N CB -0.305 38.176 38.487 -0.011 0.000 0.993 118 N HN 0.572 nan 8.380 nan 0.000 0.426 119 K N 0.576 120.978 120.400 0.003 0.000 2.097 119 K HA 0.039 4.359 4.320 0.001 0.000 0.205 119 K C 2.094 178.704 176.600 0.017 0.000 1.050 119 K CA 0.547 56.840 56.287 0.010 0.000 0.938 119 K CB -0.077 32.430 32.500 0.011 0.000 0.718 119 K HN 0.103 nan 8.250 nan 0.000 0.442 120 L N 0.799 122.037 121.223 0.025 0.000 2.017 120 L HA -0.238 4.103 4.340 0.001 0.000 0.208 120 L C 2.751 179.633 176.870 0.021 0.000 1.073 120 L CA 1.178 56.033 54.840 0.025 0.000 0.745 120 L CB -0.403 41.676 42.059 0.034 0.000 0.894 120 L HN 0.180 nan 8.230 nan 0.000 0.432 121 Q N 0.914 120.727 119.800 0.021 0.000 2.061 121 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 121 Q C 1.727 177.736 176.000 0.015 0.000 0.984 121 Q CA 2.183 57.997 55.803 0.018 0.000 0.846 121 Q CB -0.432 28.317 28.738 0.018 0.000 0.902 121 Q HN 0.505 nan 8.270 nan 0.000 0.421 122 N N -0.837 117.871 118.700 0.013 0.000 2.364 122 N HA -0.088 4.653 4.740 0.001 0.000 0.183 122 N C 0.924 176.440 175.510 0.010 0.000 1.022 122 N CA 0.618 53.674 53.050 0.011 0.000 0.883 122 N CB -0.111 38.382 38.487 0.010 0.000 0.965 122 N HN 0.364 nan 8.380 nan 0.000 0.438 123 A N 0.293 123.120 122.820 0.011 0.000 2.275 123 A HA 0.378 4.699 4.320 0.001 0.000 0.212 123 A C 1.465 179.055 177.584 0.010 0.000 1.201 123 A CA 0.470 52.513 52.037 0.009 0.000 0.843 123 A CB -0.206 18.799 19.000 0.009 0.000 0.873 123 A HN 0.279 nan 8.150 nan 0.000 0.492 124 G N -0.573 108.234 108.800 0.012 0.000 2.147 124 G HA2 -0.183 3.778 3.960 0.001 0.000 0.244 124 G HA3 -0.183 3.778 3.960 0.001 0.000 0.244 124 G C -0.116 174.793 174.900 0.015 0.000 1.005 124 G CA 0.292 45.399 45.100 0.012 0.000 0.713 124 G HN 0.359 nan 8.290 nan 0.000 0.515 125 I N 0.632 121.212 120.570 0.017 0.000 2.354 125 I HA 0.386 4.557 4.170 0.001 0.000 0.286 125 I C -0.079 176.051 176.117 0.022 0.000 1.007 125 I CA -0.692 60.620 61.300 0.020 0.000 1.167 125 I CB 1.326 39.338 38.000 0.020 0.000 1.320 125 I HN 0.056 nan 8.210 nan 0.000 0.458 126 Q N 7.838 127.652 119.800 0.024 0.000 2.506 126 Q HA 0.364 4.705 4.340 0.001 0.000 0.242 126 Q C -2.248 173.769 176.000 0.029 0.000 1.060 126 Q CA -1.507 54.312 55.803 0.026 0.000 0.826 126 Q CB 1.111 29.864 28.738 0.025 0.000 1.169 126 Q HN 0.389 nan 8.270 nan 0.000 0.521 127 P HA -0.047 nan 4.420 nan 0.000 0.268 127 P C 0.364 177.678 177.300 0.024 0.000 1.205 127 P CA 0.039 63.155 63.100 0.026 0.000 0.771 127 P CB 1.273 32.978 31.700 0.010 0.000 0.858 128 T N -0.028 114.547 114.554 0.035 0.000 2.985 128 T HA 0.147 4.497 4.350 0.001 0.000 0.266 128 T C 0.944 175.611 174.700 -0.056 0.000 1.076 128 T CA 0.586 62.712 62.100 0.044 0.000 1.135 128 T CB -0.174 68.785 68.868 0.151 0.000 0.890 128 T HN 0.362 nan 8.240 nan 0.000 0.480 129 I N 0.697 121.185 120.570 -0.136 0.000 2.686 129 I HA 0.546 4.717 4.170 0.001 0.000 0.295 129 I C -1.502 174.496 176.117 -0.198 0.000 1.114 129 I CA -1.416 59.704 61.300 -0.301 0.000 1.038 129 I CB 3.023 40.570 38.000 -0.756 0.000 1.238 129 I HN -0.180 nan 8.210 nan 0.000 0.420 130 V N 3.685 123.514 119.914 -0.143 0.000 2.524 130 V HA 0.339 4.460 4.120 0.001 0.000 0.297 130 V C -0.175 175.947 176.094 0.045 0.000 1.035 130 V CA -0.596 61.702 62.300 -0.004 0.000 0.867 130 V CB 2.069 33.951 31.823 0.098 0.000 1.004 130 V HN 0.850 nan 8.190 nan 0.000 0.426 131 S N 5.378 121.152 115.700 0.123 0.000 2.480 131 S HA 0.662 5.133 4.470 0.001 0.000 0.286 131 S C -0.090 174.661 174.600 0.252 0.000 1.180 131 S CA -0.666 57.634 58.200 0.167 0.000 1.075 131 S CB 1.074 64.413 63.200 0.231 0.000 0.996 131 S HN 0.763 nan 8.310 nan 0.000 0.487 132 I N 0.916 121.646 120.570 0.267 0.000 2.224 132 I HA 0.712 4.882 4.170 0.001 0.000 0.293 132 I C 0.614 176.953 176.117 0.370 0.000 1.155 132 I CA -0.267 61.275 61.300 0.404 0.000 1.297 132 I CB -1.034 37.218 38.000 0.421 0.000 1.487 132 I HN 1.073 nan 8.210 nan 0.000 0.564 133 G N 4.087 112.997 108.800 0.184 0.000 2.539 133 G HA2 -0.155 3.805 3.960 0.001 0.000 0.686 133 G HA3 -0.155 3.805 3.960 0.001 0.000 0.686 133 G C -1.704 173.215 174.900 0.032 0.000 1.258 133 G CA -0.946 44.242 45.100 0.147 0.000 0.846 133 G HN 0.825 nan 8.290 nan 0.000 0.647 134 N N 0.406 119.030 118.700 -0.127 0.000 2.399 134 N HA 0.514 5.254 4.740 0.001 0.000 0.280 134 N C 0.301 175.575 175.510 -0.394 0.000 1.008 134 N CA -0.110 52.792 53.050 -0.246 0.000 0.894 134 N CB 0.895 38.995 38.487 -0.644 0.000 1.273 134 N HN 0.792 nan 8.380 nan 0.000 0.486 135 E N 2.440 122.206 120.200 -0.723 0.000 2.183 135 E HA -0.205 4.145 4.350 0.001 0.000 0.196 135 E C 0.094 176.470 176.600 -0.373 0.000 1.364 135 E CA 0.437 56.431 56.400 -0.678 0.000 0.700 135 E CB -1.246 28.149 29.700 -0.508 0.000 1.106 135 E HN 0.658 nan 8.360 nan 0.000 0.347 136 I N -2.082 118.288 120.570 -0.333 0.000 3.784 136 I HA 0.091 4.261 4.170 0.001 0.000 0.314 136 I C 1.819 177.859 176.117 -0.128 0.000 1.401 136 I CA -0.159 61.056 61.300 -0.142 0.000 1.254 136 I CB -0.168 37.829 38.000 -0.005 0.000 1.165 136 I HN 0.103 nan 8.210 nan 0.000 0.420 137 R N 2.344 122.704 120.500 -0.233 0.000 2.159 137 R HA -0.074 4.266 4.340 0.001 0.000 0.237 137 R C 1.472 177.960 176.300 0.313 0.000 1.131 137 R CA 1.553 57.558 56.100 -0.158 0.000 0.982 137 R CB 0.135 30.366 30.300 -0.114 0.000 0.868 137 R HN 0.618 nan 8.270 nan 0.000 0.453 138 A N 0.046 123.047 122.820 0.301 0.000 2.610 138 A HA 0.438 4.759 4.320 0.001 0.000 0.286 138 A C 0.376 178.226 177.584 0.445 0.000 1.306 138 A CA 0.321 52.581 52.037 0.371 0.000 0.942 138 A CB 0.201 19.437 19.000 0.394 0.000 1.112 138 A HN 0.565 nan 8.150 nan 0.000 0.527 139 G N -0.525 108.543 108.800 0.448 0.000 2.587 139 G HA2 0.103 4.063 3.960 0.001 0.000 0.212 139 G HA3 0.103 4.063 3.960 0.001 0.000 0.212 139 G C -0.479 174.652 174.900 0.385 0.000 1.327 139 G CA -0.209 45.137 45.100 0.410 0.000 0.898 139 G HN 1.712 nan 8.290 nan 0.000 0.551 140 L N -3.666 117.756 121.223 0.333 0.000 2.600 140 L HA 0.851 5.192 4.340 0.001 0.000 0.257 140 L C 0.582 177.568 176.870 0.194 0.000 1.048 140 L CA -1.235 53.696 54.840 0.151 0.000 0.869 140 L CB 1.571 43.723 42.059 0.154 0.000 1.482 140 L HN 1.488 nan 8.230 nan 0.000 0.408 141 L N -0.229 121.020 121.223 0.044 0.000 3.895 141 L HA -0.213 4.128 4.340 0.001 0.000 0.511 141 L C -0.850 176.159 176.870 0.232 0.000 1.222 141 L CA 0.484 55.372 54.840 0.081 0.000 0.739 141 L CB -1.357 40.769 42.059 0.112 0.000 1.425 141 L HN 0.498 nan 8.230 nan 0.000 0.817 142 W N 1.254 122.541 121.300 -0.021 0.000 2.158 142 W HA 0.240 4.900 4.660 0.001 0.000 0.339 142 W C -0.950 175.554 176.519 -0.026 0.000 1.294 142 W CA -1.651 55.675 57.345 -0.032 0.000 1.231 142 W CB -0.544 28.889 29.460 -0.044 0.000 1.143 142 W HN 0.065 nan 8.180 nan 0.000 0.571 143 P HA -0.014 nan 4.420 nan 0.000 0.251 143 P C 1.372 178.676 177.300 0.007 0.000 1.223 143 P CA 0.888 64.011 63.100 0.038 0.000 0.796 143 P CB 0.318 31.997 31.700 -0.035 0.000 1.068 144 T N -0.480 114.113 114.554 0.064 0.000 2.665 144 T HA -0.132 4.219 4.350 0.001 0.000 0.268 144 T C 1.742 176.457 174.700 0.026 0.000 1.035 144 T CA 1.997 64.120 62.100 0.039 0.000 1.151 144 T CB -0.987 67.922 68.868 0.068 0.000 0.862 144 T HN 0.227 nan 8.240 nan 0.000 0.438 145 G N 0.953 109.810 108.800 0.096 0.000 3.609 145 G HA2 0.321 4.281 3.960 0.001 0.000 0.280 145 G HA3 0.321 4.281 3.960 0.001 0.000 0.280 145 G C 0.232 175.183 174.900 0.085 0.000 1.155 145 G CA -0.593 44.559 45.100 0.085 0.000 0.876 145 G HN 0.215 nan 8.290 nan 0.000 0.535 146 R N 1.579 122.041 120.500 -0.063 0.000 2.438 146 R HA 0.345 4.685 4.340 0.001 0.000 0.287 146 R C 0.798 176.877 176.300 -0.369 0.000 1.077 146 R CA -0.204 55.688 56.100 -0.346 0.000 1.034 146 R CB 0.025 29.907 30.300 -0.697 0.000 0.993 146 R HN 0.095 nan 8.270 nan 0.000 0.459 147 T N 1.049 115.377 114.554 -0.377 0.000 2.926 147 T HA 0.110 4.460 4.350 0.001 0.000 0.307 147 T C 0.191 174.608 174.700 -0.473 0.000 1.059 147 T CA -0.509 61.230 62.100 -0.601 0.000 1.122 147 T CB 0.655 69.264 68.868 -0.432 0.000 0.972 147 T HN 0.669 nan 8.240 nan 0.000 0.545 148 E N 0.796 120.687 120.200 -0.515 0.000 2.304 148 E HA 0.092 4.442 4.350 0.001 0.000 0.212 148 E C 0.210 176.202 176.600 -1.014 0.000 1.185 148 E CA -0.327 55.485 56.400 -0.979 0.000 1.326 148 E CB -0.105 29.287 29.700 -0.513 0.000 1.283 148 E HN 0.442 nan 8.360 nan 0.000 0.440 149 N N 0.679 118.968 118.700 -0.685 0.000 3.050 149 N HA -0.021 4.720 4.740 0.001 0.000 0.289 149 N C -0.053 175.228 175.510 -0.382 0.000 1.209 149 N CA 0.009 52.809 53.050 -0.417 0.000 1.154 149 N CB -0.033 38.306 38.487 -0.248 0.000 1.444 149 N HN 0.392 nan 8.380 nan 0.000 0.529 150 W N 1.685 122.862 121.300 -0.206 0.000 2.338 150 W HA -0.206 4.454 4.660 0.001 0.000 0.304 150 W C 2.263 178.657 176.519 -0.208 0.000 1.212 150 W CA 0.829 58.006 57.345 -0.281 0.000 1.264 150 W CB -0.231 29.037 29.460 -0.320 0.000 1.142 150 W HN 0.463 nan 8.180 nan 0.000 0.512 151 A N 0.866 123.721 122.820 0.059 0.000 1.908 151 A HA -0.256 4.064 4.320 0.001 0.000 0.218 151 A C 1.809 179.386 177.584 -0.011 0.000 1.181 151 A CA 2.209 54.251 52.037 0.009 0.000 0.627 151 A CB -0.904 18.093 19.000 -0.007 0.000 0.818 151 A HN 0.305 nan 8.150 nan 0.000 0.445 152 N N -0.055 118.627 118.700 -0.030 0.000 2.171 152 N HA -0.031 4.709 4.740 0.001 0.000 0.184 152 N C 1.587 177.099 175.510 0.003 0.000 1.021 152 N CA 1.336 54.376 53.050 -0.017 0.000 0.854 152 N CB -0.442 38.027 38.487 -0.031 0.000 0.994 152 N HN 0.559 nan 8.380 nan 0.000 0.426 153 I N 0.811 121.370 120.570 -0.017 0.000 2.163 153 I HA -0.271 3.900 4.170 0.001 0.000 0.243 153 I C 2.221 178.354 176.117 0.027 0.000 1.085 153 I CA 1.202 62.508 61.300 0.010 0.000 1.347 153 I CB -0.338 37.636 38.000 -0.043 0.000 1.044 153 I HN 0.084 nan 8.210 nan 0.000 0.408 154 A N 0.552 123.370 122.820 -0.004 0.000 1.902 154 A HA -0.252 4.068 4.320 0.001 0.000 0.217 154 A C 2.447 180.079 177.584 0.079 0.000 1.181 154 A CA 1.805 53.849 52.037 0.011 0.000 0.623 154 A CB -0.656 18.329 19.000 -0.025 0.000 0.818 154 A HN 0.357 nan 8.150 nan 0.000 0.443 155 R N -0.468 120.065 120.500 0.056 0.000 2.075 155 R HA -0.028 4.313 4.340 0.001 0.000 0.232 155 R C 1.982 178.367 176.300 0.140 0.000 1.126 155 R CA 1.377 57.525 56.100 0.080 0.000 0.963 155 R CB -0.349 29.967 30.300 0.027 0.000 0.858 155 R HN 0.533 nan 8.270 nan 0.000 0.435 156 L N 0.518 121.805 121.223 0.107 0.000 2.056 156 L HA -0.173 4.168 4.340 0.001 0.000 0.207 156 L C 2.383 179.335 176.870 0.137 0.000 1.078 156 L CA 1.097 56.000 54.840 0.105 0.000 0.749 156 L CB -0.337 41.769 42.059 0.079 0.000 0.901 156 L HN 0.259 nan 8.230 nan 0.000 0.433 157 L N -1.093 120.226 121.223 0.160 0.000 2.141 157 L HA -0.235 4.105 4.340 0.001 0.000 0.209 157 L C 2.620 179.635 176.870 0.241 0.000 1.094 157 L CA 1.001 55.953 54.840 0.187 0.000 0.763 157 L CB -0.667 41.493 42.059 0.167 0.000 0.908 157 L HN 0.336 nan 8.230 nan 0.000 0.437 158 H N -0.234 118.948 119.070 0.187 0.000 2.326 158 H HA -0.122 4.435 4.556 0.001 0.000 0.301 158 H C 2.409 177.959 175.328 0.371 0.000 1.081 158 H CA 1.875 58.095 56.048 0.287 0.000 1.334 158 H CB 0.140 30.031 29.762 0.215 0.000 1.385 158 H HN 0.105 nan 8.280 nan 0.000 0.504 159 S N 0.005 115.873 115.700 0.280 0.000 2.368 159 S HA -0.137 4.334 4.470 0.001 0.000 0.225 159 S C 2.388 177.170 174.600 0.303 0.000 1.030 159 S CA 0.855 59.226 58.200 0.286 0.000 0.999 159 S CB -0.553 62.793 63.200 0.242 0.000 0.844 159 S HN 0.667 nan 8.310 nan 0.000 0.459 160 A N 1.746 124.682 122.820 0.192 0.000 1.877 160 A HA 0.101 4.421 4.320 0.001 0.000 0.216 160 A C 2.388 180.066 177.584 0.158 0.000 1.186 160 A CA 1.747 53.875 52.037 0.153 0.000 0.620 160 A CB -1.231 17.868 19.000 0.164 0.000 0.822 160 A HN 0.510 nan 8.150 nan 0.000 0.443 161 A N -1.424 121.481 122.820 0.141 0.000 1.883 161 A HA -0.200 4.120 4.320 0.001 0.000 0.217 161 A C 1.950 179.468 177.584 -0.109 0.000 1.186 161 A CA 1.527 53.577 52.037 0.022 0.000 0.624 161 A CB -0.994 18.004 19.000 -0.003 0.000 0.822 161 A HN 0.744 nan 8.150 nan 0.000 0.444 162 W N -0.155 121.158 121.300 0.021 0.000 2.595 162 W HA 0.130 4.790 4.660 0.001 0.000 0.257 162 W C 2.364 178.960 176.519 0.127 0.000 1.267 162 W CA 0.733 58.121 57.345 0.072 0.000 1.300 162 W CB -0.294 29.176 29.460 0.016 0.000 1.120 162 W HN 0.398 nan 8.180 nan 0.000 0.618 163 G N 0.236 109.124 108.800 0.147 0.000 2.422 163 G HA2 -0.203 3.757 3.960 0.001 0.000 0.218 163 G HA3 -0.203 3.757 3.960 0.001 0.000 0.218 163 G C 1.402 176.226 174.900 -0.127 0.000 1.140 163 G CA 0.935 45.869 45.100 -0.277 0.000 0.775 163 G HN 0.235 nan 8.290 nan 0.000 0.545 164 I N 0.054 120.605 120.570 -0.032 0.000 2.277 164 I HA -0.055 4.116 4.170 0.001 0.000 0.243 164 I C 2.696 178.791 176.117 -0.037 0.000 1.094 164 I CA 0.904 62.197 61.300 -0.012 0.000 1.393 164 I CB -0.109 37.907 38.000 0.026 0.000 1.078 164 I HN 0.073 nan 8.210 nan 0.000 0.417 165 K N 0.551 120.888 120.400 -0.104 0.000 2.147 165 K HA -0.165 4.155 4.320 0.001 0.000 0.205 165 K C 1.053 177.675 176.600 0.038 0.000 1.049 165 K CA 1.235 57.435 56.287 -0.145 0.000 0.936 165 K CB -0.103 32.070 32.500 -0.545 0.000 0.722 165 K HN 0.254 nan 8.250 nan 0.000 0.446 166 D N 0.587 121.072 120.400 0.142 0.000 2.340 166 D HA -0.025 4.615 4.640 0.001 0.000 0.220 166 D C 0.698 177.052 176.300 0.090 0.000 1.039 166 D CA 0.265 54.380 54.000 0.191 0.000 0.866 166 D CB 0.142 41.137 40.800 0.324 0.000 0.913 166 D HN 0.151 nan 8.370 nan 0.000 0.523 167 S N -0.292 115.428 115.700 0.033 0.000 2.641 167 S HA 0.176 4.646 4.470 0.001 0.000 0.261 167 S C 1.323 175.938 174.600 0.026 0.000 1.257 167 S CA -0.294 57.913 58.200 0.012 0.000 0.983 167 S CB 1.366 64.562 63.200 -0.007 0.000 0.990 167 S HN 0.047 nan 8.310 nan 0.000 0.572 168 S N -0.364 115.348 115.700 0.021 0.000 2.575 168 S HA 0.234 4.704 4.470 0.001 0.000 0.215 168 S C 0.482 175.095 174.600 0.022 0.000 0.966 168 S CA -0.543 57.671 58.200 0.024 0.000 0.911 168 S CB -0.867 62.346 63.200 0.022 0.000 0.780 168 S HN 0.595 nan 8.310 nan 0.000 0.514 169 L N 2.713 123.948 121.223 0.021 0.000 2.584 169 L HA 0.201 4.541 4.340 0.001 0.000 0.272 169 L C 0.382 177.264 176.870 0.020 0.000 1.195 169 L CA 0.151 55.004 54.840 0.022 0.000 0.920 169 L CB 0.538 42.612 42.059 0.025 0.000 1.173 169 L HN 0.264 nan 8.230 nan 0.000 0.489 170 S N 5.330 121.042 115.700 0.020 0.000 2.720 170 S HA 0.507 4.978 4.470 0.001 0.000 0.278 170 S C -2.386 172.226 174.600 0.019 0.000 1.172 170 S CA -1.182 57.029 58.200 0.019 0.000 1.019 170 S CB 1.421 64.633 63.200 0.019 0.000 1.049 170 S HN 0.390 nan 8.310 nan 0.000 0.483 171 P HA 0.275 nan 4.420 nan 0.000 0.272 171 P C -0.738 176.573 177.300 0.018 0.000 1.230 171 P CA -0.511 62.601 63.100 0.019 0.000 0.788 171 P CB 0.503 32.215 31.700 0.021 0.000 0.949 172 K N 1.721 122.129 120.400 0.013 0.000 2.258 172 K HA 0.295 4.616 4.320 0.001 0.000 0.264 172 K C -1.694 174.912 176.600 0.011 0.000 1.007 172 K CA -1.340 54.952 56.287 0.008 0.000 0.941 172 K CB -0.312 32.184 32.500 -0.007 0.000 0.966 172 K HN 0.485 nan 8.250 nan 0.000 0.480 173 P HA 0.264 nan 4.420 nan 0.000 0.281 173 P C -0.895 176.403 177.300 -0.005 0.000 1.264 173 P CA -0.611 62.493 63.100 0.006 0.000 0.824 173 P CB 0.991 32.695 31.700 0.008 0.000 1.092 174 K N 0.961 121.349 120.400 -0.020 0.000 2.249 174 K HA 0.374 4.695 4.320 0.001 0.000 0.280 174 K C 0.090 176.675 176.600 -0.026 0.000 1.033 174 K CA -0.413 55.862 56.287 -0.020 0.000 0.946 174 K CB 0.326 32.810 32.500 -0.027 0.000 1.005 174 K HN 0.407 nan 8.250 nan 0.000 0.469 175 I N 4.252 124.836 120.570 0.024 0.000 2.325 175 I HA 0.218 4.389 4.170 0.001 0.000 0.291 175 I C 0.059 176.255 176.117 0.130 0.000 1.019 175 I CA -0.272 61.074 61.300 0.077 0.000 1.302 175 I CB 0.967 39.032 38.000 0.109 0.000 1.401 175 I HN 0.504 nan 8.210 nan 0.000 0.485 176 M N 7.537 127.186 119.600 0.081 0.000 2.456 176 M HA 0.586 5.067 4.480 0.001 0.000 0.324 176 M C -1.537 174.827 176.300 0.106 0.000 1.124 176 M CA -0.531 54.822 55.300 0.089 0.000 0.959 176 M CB 2.064 34.616 32.600 -0.080 0.000 1.692 176 M HN 0.452 nan 8.290 nan 0.000 0.444 177 I N 3.510 124.141 120.570 0.103 0.000 2.378 177 I HA 0.307 4.478 4.170 0.001 0.000 0.291 177 I C -0.764 175.399 176.117 0.076 0.000 0.992 177 I CA -0.568 60.740 61.300 0.014 0.000 1.154 177 I CB 1.445 39.355 38.000 -0.150 0.000 1.315 177 I HN 0.705 nan 8.210 nan 0.000 0.448 178 H N 7.204 126.212 119.070 -0.103 0.000 2.511 178 H HA 0.513 5.070 4.556 0.001 0.000 0.328 178 H C -1.613 173.573 175.328 -0.236 0.000 1.044 178 H CA -0.908 55.080 56.048 -0.100 0.000 1.212 178 H CB 1.380 31.128 29.762 -0.024 0.000 1.428 178 H HN 0.337 nan 8.280 nan 0.000 0.483 179 L N 4.883 126.029 121.223 -0.128 0.000 2.333 179 L HA 0.187 4.528 4.340 0.001 0.000 0.269 179 L C 0.206 176.967 176.870 -0.181 0.000 1.010 179 L CA -0.585 54.034 54.840 -0.368 0.000 0.818 179 L CB 1.679 43.474 42.059 -0.440 0.000 1.306 179 L HN 0.828 nan 8.230 nan 0.000 0.430 180 D N 0.526 120.787 120.400 -0.231 0.000 2.478 180 D HA 0.074 4.714 4.640 0.001 0.000 0.269 180 D C -0.441 175.814 176.300 -0.075 0.000 1.232 180 D CA -0.360 53.588 54.000 -0.087 0.000 1.059 180 D CB 0.217 40.950 40.800 -0.111 0.000 1.104 180 D HN 0.432 nan 8.370 nan 0.000 0.566 181 N N -0.841 117.841 118.700 -0.031 0.000 2.669 181 N HA -0.115 4.625 4.740 0.001 0.000 0.266 181 N C 1.163 176.456 175.510 -0.362 0.000 1.024 181 N CA 0.836 53.717 53.050 -0.282 0.000 0.766 181 N CB -1.441 36.701 38.487 -0.575 0.000 0.898 181 N HN 0.724 nan 8.380 nan 0.000 0.548 182 G N 0.375 109.201 108.800 0.043 0.000 2.462 182 G HA2 -0.239 3.721 3.960 0.001 0.000 0.220 182 G HA3 -0.239 3.721 3.960 0.001 0.000 0.220 182 G C 1.387 176.381 174.900 0.157 0.000 1.121 182 G CA 0.848 46.030 45.100 0.136 0.000 0.758 182 G HN 0.760 nan 8.290 nan 0.000 0.559 183 W N 0.615 122.111 121.300 0.327 0.000 2.595 183 W HA 0.147 4.807 4.660 0.001 0.000 0.257 183 W C -0.288 176.391 176.519 0.267 0.000 1.267 183 W CA 0.275 57.796 57.345 0.293 0.000 1.300 183 W CB -0.297 29.387 29.460 0.373 0.000 1.120 183 W HN 0.124 nan 8.180 nan 0.000 0.618 184 D N 1.576 121.673 120.400 -0.504 0.000 2.483 184 D HA -0.057 4.584 4.640 0.001 0.000 0.220 184 D C 1.331 177.640 176.300 0.015 0.000 1.173 184 D CA -0.455 53.293 54.000 -0.420 0.000 0.964 184 D CB -0.677 39.518 40.800 -1.007 0.000 1.046 184 D HN 0.245 nan 8.370 nan 0.000 0.517 185 W N 3.865 125.204 121.300 0.065 0.000 2.335 185 W HA -0.194 4.466 4.660 0.001 0.000 0.311 185 W C 1.352 177.962 176.519 0.153 0.000 1.213 185 W CA 1.381 58.803 57.345 0.129 0.000 1.274 185 W CB -0.233 29.311 29.460 0.141 0.000 1.148 185 W HN 0.419 nan 8.180 nan 0.000 0.498 186 G N 0.603 109.329 108.800 -0.122 0.000 2.476 186 G HA2 -0.339 3.622 3.960 0.001 0.000 0.218 186 G HA3 -0.339 3.622 3.960 0.001 0.000 0.218 186 G C 1.400 176.205 174.900 -0.158 0.000 1.164 186 G CA 1.927 46.888 45.100 -0.232 0.000 0.768 186 G HN 0.327 nan 8.290 nan 0.000 0.560 187 T N 0.593 115.102 114.554 -0.075 0.000 2.812 187 T HA -0.061 4.290 4.350 0.001 0.000 0.264 187 T C 2.525 177.333 174.700 0.180 0.000 1.042 187 T CA 1.274 63.422 62.100 0.080 0.000 1.140 187 T CB -0.140 68.720 68.868 -0.014 0.000 0.870 187 T HN 0.160 nan 8.240 nan 0.000 0.445 188 Q N 1.323 121.155 119.800 0.055 0.000 2.061 188 Q HA -0.113 4.227 4.340 0.001 0.000 0.204 188 Q C 2.326 178.439 176.000 0.189 0.000 0.984 188 Q CA 1.442 57.347 55.803 0.169 0.000 0.846 188 Q CB -0.733 28.195 28.738 0.316 0.000 0.902 188 Q HN 0.439 nan 8.270 nan 0.000 0.421 189 N N 0.180 118.745 118.700 -0.225 0.000 2.084 189 N HA -0.177 4.564 4.740 0.001 0.000 0.190 189 N C 1.355 176.909 175.510 0.074 0.000 1.030 189 N CA 1.486 54.414 53.050 -0.204 0.000 0.849 189 N CB -0.433 37.438 38.487 -1.028 0.000 1.012 189 N HN 0.349 nan 8.380 nan 0.000 0.423 190 W N -0.106 121.110 121.300 -0.140 0.000 2.335 190 W HA -0.127 4.533 4.660 0.001 0.000 0.311 190 W C 2.023 178.443 176.519 -0.164 0.000 1.213 190 W CA 1.498 58.778 57.345 -0.109 0.000 1.274 190 W CB -0.942 28.491 29.460 -0.045 0.000 1.148 190 W HN 0.271 nan 8.180 nan 0.000 0.498 191 W N -0.261 120.862 121.300 -0.296 0.000 2.353 191 W HA -0.245 4.415 4.660 0.001 0.000 0.319 191 W C 2.375 178.477 176.519 -0.697 0.000 1.207 191 W CA 2.662 59.620 57.345 -0.645 0.000 1.291 191 W CB -1.213 28.035 29.460 -0.352 0.000 1.159 191 W HN -0.077 nan 8.180 nan 0.000 0.478 192 Y N 0.371 120.673 120.300 0.002 0.000 2.224 192 Y HA -0.258 4.293 4.550 0.001 0.000 0.289 192 Y C 2.709 178.392 175.900 -0.361 0.000 1.146 192 Y CA 2.196 60.135 58.100 -0.267 0.000 1.182 192 Y CB -1.268 36.730 38.460 -0.771 0.000 0.983 192 Y HN -0.133 nan 8.280 nan 0.000 0.524 193 T N 0.010 114.532 114.554 -0.055 0.000 2.674 193 T HA -0.187 4.164 4.350 0.001 0.000 0.265 193 T C 1.770 176.239 174.700 -0.384 0.000 1.039 193 T CA 1.601 63.674 62.100 -0.044 0.000 1.150 193 T CB -0.341 68.534 68.868 0.012 0.000 0.864 193 T HN 0.369 nan 8.240 nan 0.000 0.427 194 N N 0.769 118.957 118.700 -0.854 0.000 2.188 194 N HA -0.044 4.696 4.740 0.001 0.000 0.184 194 N C 1.984 176.871 175.510 -1.039 0.000 1.018 194 N CA 0.736 53.021 53.050 -1.275 0.000 0.858 194 N CB -0.373 36.520 38.487 -2.657 0.000 0.989 194 N HN 0.199 nan 8.380 nan 0.000 0.426 195 V N 1.850 121.160 119.914 -1.006 0.000 2.307 195 V HA -0.136 3.985 4.120 0.001 0.000 0.245 195 V C 2.380 178.286 176.094 -0.314 0.000 1.045 195 V CA 1.135 63.055 62.300 -0.634 0.000 1.024 195 V CB -0.402 30.881 31.823 -0.901 0.000 0.651 195 V HN 0.219 nan 8.190 nan 0.000 0.449 196 L N 0.606 121.693 121.223 -0.227 0.000 2.201 196 L HA -0.135 4.205 4.340 0.001 0.000 0.212 196 L C 2.475 179.318 176.870 -0.045 0.000 1.105 196 L CA 1.444 56.254 54.840 -0.049 0.000 0.775 196 L CB -0.591 41.502 42.059 0.057 0.000 0.913 196 L HN 0.472 nan 8.230 nan 0.000 0.440 197 K N -0.788 119.543 120.400 -0.114 0.000 2.486 197 K HA -0.096 4.224 4.320 0.001 0.000 0.194 197 K C 1.526 178.080 176.600 -0.076 0.000 1.033 197 K CA 0.437 56.675 56.287 -0.083 0.000 1.004 197 K CB 0.043 32.473 32.500 -0.117 0.000 0.798 197 K HN 0.244 nan 8.250 nan 0.000 0.495 198 Q N 0.639 120.387 119.800 -0.088 0.000 2.230 198 Q HA -0.030 4.311 4.340 0.001 0.000 0.202 198 Q C 1.511 177.484 176.000 -0.046 0.000 0.963 198 Q CA 1.587 57.354 55.803 -0.060 0.000 0.866 198 Q CB -0.071 28.634 28.738 -0.054 0.000 0.931 198 Q HN 0.729 nan 8.270 nan 0.000 0.452 199 G N 0.067 108.847 108.800 -0.035 0.000 2.175 199 G HA2 -0.322 3.639 3.960 0.001 0.000 0.244 199 G HA3 -0.322 3.639 3.960 0.001 0.000 0.244 199 G C 0.984 175.849 174.900 -0.059 0.000 0.982 199 G CA 1.145 46.227 45.100 -0.030 0.000 0.641 199 G HN 0.492 nan 8.290 nan 0.000 0.527 200 T N -1.641 112.865 114.554 -0.080 0.000 3.031 200 T HA 0.494 4.844 4.350 0.001 0.000 0.236 200 T C 1.211 175.838 174.700 -0.121 0.000 1.005 200 T CA 0.787 62.773 62.100 -0.191 0.000 1.230 200 T CB 0.024 68.780 68.868 -0.188 0.000 0.913 200 T HN 0.975 nan 8.240 nan 0.000 0.419 201 L N 2.780 124.031 121.223 0.047 0.000 2.410 201 L HA 0.347 4.687 4.340 0.001 0.000 0.273 201 L C -0.319 176.687 176.870 0.226 0.000 1.144 201 L CA 0.079 55.063 54.840 0.240 0.000 0.863 201 L CB 0.004 42.181 42.059 0.197 0.000 1.140 201 L HN 0.332 nan 8.230 nan 0.000 0.463 202 E N 4.141 124.530 120.200 0.315 0.000 2.235 202 E HA 0.218 4.568 4.350 0.001 0.000 0.265 202 E C 0.760 177.541 176.600 0.302 0.000 0.940 202 E CA -0.802 55.752 56.400 0.256 0.000 0.819 202 E CB 1.676 31.509 29.700 0.223 0.000 1.206 202 E HN 0.655 nan 8.360 nan 0.000 0.409 203 L N 1.033 122.376 121.223 0.199 0.000 2.127 203 L HA -0.224 4.116 4.340 0.001 0.000 0.211 203 L C 2.307 179.103 176.870 -0.123 0.000 1.089 203 L CA 1.628 56.486 54.840 0.030 0.000 0.757 203 L CB -0.330 41.747 42.059 0.030 0.000 0.899 203 L HN 0.565 nan 8.230 nan 0.000 0.434 204 S N -1.998 113.718 115.700 0.026 0.000 2.515 204 S HA -0.129 4.341 4.470 0.001 0.000 0.231 204 S C 1.353 175.983 174.600 0.050 0.000 0.987 204 S CA 0.737 58.947 58.200 0.015 0.000 0.936 204 S CB -0.271 62.975 63.200 0.077 0.000 0.766 204 S HN 0.386 nan 8.310 nan 0.000 0.528 205 D N 1.016 121.521 120.400 0.176 0.000 2.317 205 D HA 0.177 4.817 4.640 0.001 0.000 0.211 205 D C 0.368 176.805 176.300 0.229 0.000 0.966 205 D CA 0.590 54.713 54.000 0.206 0.000 0.876 205 D CB 0.025 41.054 40.800 0.381 0.000 0.927 205 D HN 0.670 nan 8.370 nan 0.000 0.519 206 F N -1.337 118.633 119.950 0.035 0.000 2.640 206 F HA 0.489 5.017 4.527 0.001 0.000 0.324 206 F C 0.279 176.091 175.800 0.021 0.000 1.077 206 F CA -1.134 56.882 58.000 0.027 0.000 0.965 206 F CB 1.024 40.069 39.000 0.075 0.000 1.351 206 F HN -0.405 nan 8.300 nan 0.000 0.487 207 D N 0.397 120.829 120.400 0.053 0.000 2.469 207 D HA 0.204 4.845 4.640 0.001 0.000 0.240 207 D C 0.084 176.388 176.300 0.007 0.000 1.087 207 D CA 0.874 54.842 54.000 -0.055 0.000 0.876 207 D CB 1.030 41.824 40.800 -0.010 0.000 1.160 207 D HN 0.424 nan 8.370 nan 0.000 0.497 208 M N 0.441 120.132 119.600 0.152 0.000 2.572 208 M HA 0.467 4.947 4.480 0.001 0.000 0.299 208 M C -0.992 175.461 176.300 0.254 0.000 1.205 208 M CA -0.439 54.944 55.300 0.139 0.000 0.876 208 M CB 3.362 35.983 32.600 0.035 0.000 1.728 208 M HN -0.345 nan 8.290 nan 0.000 0.458 209 M N 1.295 121.007 119.600 0.185 0.000 2.134 209 M HA 0.541 5.022 4.480 0.001 0.000 0.310 209 M C -0.168 176.222 176.300 0.151 0.000 0.966 209 M CA -0.562 54.863 55.300 0.208 0.000 0.922 209 M CB 1.916 34.605 32.600 0.149 0.000 1.537 209 M HN 0.858 nan 8.290 nan 0.000 0.424 210 G N 2.115 110.997 108.800 0.138 0.000 2.420 210 G HA2 0.767 4.727 3.960 0.001 0.000 0.331 210 G HA3 0.767 4.727 3.960 0.001 0.000 0.331 210 G C -0.980 174.025 174.900 0.175 0.000 1.168 210 G CA -0.604 44.542 45.100 0.077 0.000 0.936 210 G HN 0.659 nan 8.290 nan 0.000 0.479 211 V N -1.279 118.727 119.914 0.154 0.000 3.007 211 V HA 0.848 4.969 4.120 0.001 0.000 0.311 211 V C -0.103 176.130 176.094 0.233 0.000 1.120 211 V CA -0.963 61.479 62.300 0.236 0.000 0.980 211 V CB 1.630 33.570 31.823 0.195 0.000 1.033 211 V HN 0.666 nan 8.190 nan 0.000 0.429 212 S N 2.726 118.611 115.700 0.310 0.000 2.585 212 S HA 0.802 5.272 4.470 0.001 0.000 0.277 212 S C -0.940 173.820 174.600 0.268 0.000 1.241 212 S CA -0.212 58.137 58.200 0.247 0.000 1.041 212 S CB 1.049 64.434 63.200 0.308 0.000 0.987 212 S HN 0.978 nan 8.310 nan 0.000 0.512 213 F N 3.262 123.161 119.950 -0.084 0.000 2.831 213 F HA 0.502 5.030 4.527 0.001 0.000 0.346 213 F C -2.000 173.710 175.800 -0.150 0.000 1.224 213 F CA -0.717 57.311 58.000 0.046 0.000 1.048 213 F CB 0.535 39.601 39.000 0.110 0.000 1.339 213 F HN 0.506 nan 8.300 nan 0.000 0.514 214 Y N 6.343 126.415 120.300 -0.381 0.000 2.485 214 Y HA 0.478 5.029 4.550 0.001 0.000 0.345 214 Y C -1.849 173.488 175.900 -0.938 0.000 0.998 214 Y CA -1.843 55.865 58.100 -0.653 0.000 1.059 214 Y CB 1.790 39.976 38.460 -0.457 0.000 1.234 214 Y HN 0.348 nan 8.280 nan 0.000 0.461 215 P HA 0.016 nan 4.420 nan 0.000 0.257 215 P C 0.035 176.638 177.300 -1.162 0.000 1.241 215 P CA 0.594 63.158 63.100 -0.895 0.000 0.816 215 P CB 0.251 31.580 31.700 -0.619 0.000 1.150 216 F N -3.535 115.870 119.950 -0.908 0.000 2.750 216 F HA 0.457 4.985 4.527 0.001 0.000 0.297 216 F C 0.353 175.728 175.800 -0.707 0.000 1.138 216 F CA -1.653 55.779 58.000 -0.947 0.000 1.346 216 F CB -1.139 37.371 39.000 -0.816 0.000 0.965 216 F HN -0.289 nan 8.300 nan 0.000 0.514 217 Y N 0.220 120.410 120.300 -0.183 0.000 2.527 217 Y HA 0.477 5.028 4.550 0.001 0.000 0.247 217 Y C 0.520 175.955 175.900 -0.776 0.000 1.138 217 Y CA -0.902 56.934 58.100 -0.440 0.000 1.228 217 Y CB 0.500 38.830 38.460 -0.216 0.000 1.252 217 Y HN 0.187 nan 8.280 nan 0.000 0.531 218 S N -0.840 114.632 115.700 -0.381 0.000 2.744 218 S HA 0.119 4.590 4.470 0.001 0.000 0.310 218 S C 0.484 174.899 174.600 -0.309 0.000 0.896 218 S CA -0.017 57.993 58.200 -0.317 0.000 0.807 218 S CB -0.156 62.880 63.200 -0.273 0.000 1.007 218 S HN 0.169 nan 8.310 nan 0.000 0.483 219 S N 2.678 118.275 115.700 -0.171 0.000 2.555 219 S HA 0.022 4.492 4.470 0.001 0.000 0.230 219 S C 1.421 175.874 174.600 -0.245 0.000 0.978 219 S CA 1.122 59.241 58.200 -0.135 0.000 0.934 219 S CB -0.246 62.950 63.200 -0.007 0.000 0.766 219 S HN 0.615 nan 8.310 nan 0.000 0.533 220 S N 1.621 117.051 115.700 -0.450 0.000 2.522 220 S HA 0.324 4.795 4.470 0.001 0.000 0.227 220 S C 1.286 175.322 174.600 -0.939 0.000 0.986 220 S CA 0.479 58.304 58.200 -0.624 0.000 0.929 220 S CB -0.246 62.488 63.200 -0.776 0.000 0.769 220 S HN 0.746 nan 8.310 nan 0.000 0.529 221 A N 2.997 125.213 122.820 -1.008 0.000 3.033 221 A HA 0.316 4.637 4.320 0.001 0.000 0.250 221 A C 0.988 178.540 177.584 -0.053 0.000 1.633 221 A CA -0.433 51.124 52.037 -0.799 0.000 1.290 221 A CB -1.052 17.477 19.000 -0.784 0.000 1.048 221 A HN 0.420 nan 8.150 nan 0.000 0.648 222 T N -2.472 112.104 114.554 0.038 0.000 2.813 222 T HA 0.390 4.741 4.350 0.001 0.000 0.297 222 T C 1.248 176.135 174.700 0.310 0.000 1.036 222 T CA -0.566 61.643 62.100 0.182 0.000 1.044 222 T CB 0.574 69.506 68.868 0.107 0.000 0.993 222 T HN 0.225 nan 8.240 nan 0.000 0.535 223 L N 1.277 122.647 121.223 0.245 0.000 2.141 223 L HA -0.078 4.263 4.340 0.001 0.000 0.209 223 L C 3.154 180.050 176.870 0.044 0.000 1.094 223 L CA 1.427 56.332 54.840 0.109 0.000 0.763 223 L CB -0.784 41.309 42.059 0.057 0.000 0.908 223 L HN 0.951 nan 8.230 nan 0.000 0.437 224 S N 0.234 115.978 115.700 0.073 0.000 2.383 224 S HA -0.141 4.330 4.470 0.001 0.000 0.227 224 S C 2.183 176.834 174.600 0.085 0.000 1.026 224 S CA 0.804 59.038 58.200 0.056 0.000 0.981 224 S CB -0.429 62.805 63.200 0.057 0.000 0.818 224 S HN 0.340 nan 8.310 nan 0.000 0.472 225 A N 1.715 124.624 122.820 0.149 0.000 1.930 225 A HA 0.130 4.450 4.320 0.001 0.000 0.217 225 A C 2.212 179.942 177.584 0.243 0.000 1.175 225 A CA 1.413 53.589 52.037 0.232 0.000 0.627 225 A CB -0.826 18.373 19.000 0.331 0.000 0.815 225 A HN 0.501 nan 8.150 nan 0.000 0.443 226 L N -0.026 121.309 121.223 0.185 0.000 2.017 226 L HA -0.131 4.210 4.340 0.001 0.000 0.208 226 L C 2.300 179.166 176.870 -0.008 0.000 1.073 226 L CA 2.767 57.634 54.840 0.044 0.000 0.745 226 L CB -0.591 41.238 42.059 -0.383 0.000 0.894 226 L HN 0.358 nan 8.230 nan 0.000 0.432 227 K N -0.572 119.807 120.400 -0.035 0.000 2.009 227 K HA -0.190 4.131 4.320 0.001 0.000 0.210 227 K C 2.378 178.959 176.600 -0.032 0.000 1.049 227 K CA 2.140 58.401 56.287 -0.044 0.000 0.929 227 K CB -1.053 31.422 32.500 -0.042 0.000 0.714 227 K HN 0.384 nan 8.250 nan 0.000 0.440 228 S N -0.592 115.103 115.700 -0.009 0.000 2.368 228 S HA -0.142 4.329 4.470 0.001 0.000 0.225 228 S C 2.138 176.678 174.600 -0.100 0.000 1.030 228 S CA 1.861 60.030 58.200 -0.052 0.000 0.999 228 S CB -0.803 62.392 63.200 -0.008 0.000 0.844 228 S HN 0.519 nan 8.310 nan 0.000 0.459 229 S N 0.639 116.361 115.700 0.036 0.000 2.356 229 S HA 0.028 4.499 4.470 0.001 0.000 0.223 229 S C 1.883 176.527 174.600 0.074 0.000 1.032 229 S CA 1.365 59.643 58.200 0.130 0.000 1.005 229 S CB -0.593 62.796 63.200 0.315 0.000 0.867 229 S HN 0.589 nan 8.310 nan 0.000 0.449 230 L N 1.020 122.279 121.223 0.060 0.000 2.083 230 L HA -0.102 4.238 4.340 0.001 0.000 0.209 230 L C 2.375 179.234 176.870 -0.019 0.000 1.083 230 L CA 1.388 56.260 54.840 0.053 0.000 0.752 230 L CB -0.787 41.287 42.059 0.025 0.000 0.899 230 L HN 0.276 nan 8.230 nan 0.000 0.433 231 D N 0.118 120.466 120.400 -0.086 0.000 2.123 231 D HA -0.164 4.476 4.640 0.001 0.000 0.196 231 D C 2.007 178.175 176.300 -0.220 0.000 0.992 231 D CA 1.015 54.938 54.000 -0.128 0.000 0.833 231 D CB -0.221 40.497 40.800 -0.136 0.000 0.954 231 D HN 0.241 nan 8.370 nan 0.000 0.455 232 N N 0.005 118.460 118.700 -0.407 0.000 2.120 232 N HA -0.085 4.656 4.740 0.001 0.000 0.188 232 N C 1.945 177.180 175.510 -0.459 0.000 1.024 232 N CA 0.712 53.306 53.050 -0.761 0.000 0.852 232 N CB -0.267 37.078 38.487 -1.903 0.000 1.003 232 N HN 0.291 nan 8.380 nan 0.000 0.424 233 M N 0.435 119.995 119.600 -0.068 0.000 2.117 233 M HA -0.076 4.404 4.480 0.001 0.000 0.262 233 M C 2.218 178.631 176.300 0.188 0.000 1.065 233 M CA 1.435 56.954 55.300 0.364 0.000 1.114 233 M CB -0.217 32.656 32.600 0.456 0.000 1.361 233 M HN 0.135 nan 8.290 nan 0.000 0.408 234 A N 1.606 124.457 122.820 0.053 0.000 1.877 234 A HA -0.219 4.101 4.320 0.001 0.000 0.216 234 A C 2.090 179.651 177.584 -0.038 0.000 1.186 234 A CA 2.185 54.236 52.037 0.023 0.000 0.620 234 A CB -0.674 18.323 19.000 -0.006 0.000 0.822 234 A HN 0.595 nan 8.150 nan 0.000 0.443 235 K N -1.034 119.300 120.400 -0.110 0.000 2.148 235 K HA -0.045 4.276 4.320 0.001 0.000 0.204 235 K C 1.606 178.085 176.600 -0.201 0.000 1.050 235 K CA 1.917 58.120 56.287 -0.139 0.000 0.942 235 K CB -0.702 31.702 32.500 -0.159 0.000 0.724 235 K HN 0.280 nan 8.250 nan 0.000 0.446 236 T N -0.312 114.051 114.554 -0.318 0.000 2.809 236 T HA -0.034 4.317 4.350 0.001 0.000 0.260 236 T C 0.835 175.117 174.700 -0.697 0.000 1.039 236 T CA 0.981 62.699 62.100 -0.638 0.000 1.141 236 T CB -0.094 68.081 68.868 -1.156 0.000 0.869 236 T HN 0.396 nan 8.240 nan 0.000 0.437 237 W N 0.691 122.004 121.300 0.021 0.000 2.871 237 W HA 0.388 5.049 4.660 0.001 0.000 0.340 237 W C 0.756 177.243 176.519 -0.055 0.000 1.058 237 W CA -0.707 56.626 57.345 -0.021 0.000 1.633 237 W CB -0.774 28.658 29.460 -0.047 0.000 1.067 237 W HN 0.305 nan 8.180 nan 0.000 0.554 238 N N 1.888 120.649 118.700 0.100 0.000 2.716 238 N HA -0.201 4.540 4.740 0.001 0.000 0.250 238 N C -0.276 175.255 175.510 0.035 0.000 1.033 238 N CA 0.911 53.987 53.050 0.044 0.000 0.727 238 N CB -0.616 37.877 38.487 0.010 0.000 0.950 238 N HN -0.188 nan 8.380 nan 0.000 0.541 239 K N 0.651 121.085 120.400 0.056 0.000 2.139 239 K HA 0.313 4.633 4.320 0.001 0.000 0.243 239 K C 0.146 176.770 176.600 0.040 0.000 0.983 239 K CA -0.590 55.702 56.287 0.009 0.000 0.890 239 K CB 0.691 33.177 32.500 -0.023 0.000 1.090 239 K HN 0.287 nan 8.250 nan 0.000 0.445 240 E N 1.247 121.470 120.200 0.038 0.000 2.392 240 E HA 0.136 4.487 4.350 0.001 0.000 0.264 240 E C -0.160 176.492 176.600 0.086 0.000 1.024 240 E CA 0.184 56.624 56.400 0.066 0.000 0.903 240 E CB 0.604 30.355 29.700 0.084 0.000 0.963 240 E HN 0.293 nan 8.360 nan 0.000 0.432 241 I N 1.286 121.913 120.570 0.095 0.000 2.646 241 I HA 0.598 4.769 4.170 0.001 0.000 0.299 241 I C -0.498 175.690 176.117 0.119 0.000 1.036 241 I CA -0.662 60.700 61.300 0.104 0.000 1.074 241 I CB 1.990 40.048 38.000 0.096 0.000 1.258 241 I HN 0.502 nan 8.210 nan 0.000 0.430 242 A N 4.357 127.251 122.820 0.124 0.000 2.574 242 A HA 0.683 5.003 4.320 0.001 0.000 0.297 242 A C -1.441 176.237 177.584 0.156 0.000 1.062 242 A CA -0.479 51.656 52.037 0.162 0.000 0.686 242 A CB 1.716 20.842 19.000 0.210 0.000 1.285 242 A HN 0.341 nan 8.150 nan 0.000 0.403 243 V N 3.174 123.200 119.914 0.186 0.000 2.368 243 V HA 0.256 4.376 4.120 0.001 0.000 0.266 243 V C 1.225 177.481 176.094 0.271 0.000 1.045 243 V CA 0.462 62.871 62.300 0.181 0.000 0.899 243 V CB 1.031 32.945 31.823 0.152 0.000 1.006 243 V HN 1.211 nan 8.190 nan 0.000 0.470 244 V N 1.483 121.491 119.914 0.156 0.000 3.649 244 V HA 0.426 4.547 4.120 0.001 0.000 0.275 244 V C 0.500 176.678 176.094 0.140 0.000 1.281 244 V CA 0.505 62.887 62.300 0.136 0.000 1.143 244 V CB -0.456 31.278 31.823 -0.148 0.000 0.892 244 V HN 0.834 nan 8.190 nan 0.000 0.441 245 E N -0.376 119.898 120.200 0.123 0.000 2.321 245 E HA 0.623 4.973 4.350 0.001 0.000 0.281 245 E C -1.121 175.357 176.600 -0.204 0.000 0.910 245 E CA -0.175 56.266 56.400 0.069 0.000 0.770 245 E CB 2.408 32.126 29.700 0.031 0.000 1.225 245 E HN 0.281 nan 8.360 nan 0.000 0.417 246 T N 2.000 116.428 114.554 -0.211 0.000 2.830 246 T HA 0.446 4.797 4.350 0.001 0.000 0.322 246 T C -1.889 172.639 174.700 -0.286 0.000 1.501 246 T CA -0.543 61.349 62.100 -0.347 0.000 1.036 246 T CB 1.430 70.379 68.868 0.135 0.000 1.379 246 T HN 0.529 nan 8.240 nan 0.000 0.493 247 N N 0.708 119.375 118.700 -0.055 0.000 2.396 247 N HA 0.545 5.285 4.740 0.001 0.000 0.275 247 N C -2.148 173.559 175.510 0.327 0.000 1.218 247 N CA -0.894 52.199 53.050 0.072 0.000 0.812 247 N CB 2.140 40.941 38.487 0.524 0.000 1.592 247 N HN 0.504 nan 8.380 nan 0.000 0.480 248 W N 3.561 125.096 121.300 0.392 0.000 3.211 248 W HA 0.365 5.026 4.660 0.001 0.000 0.335 248 W C -3.174 173.560 176.519 0.358 0.000 1.113 248 W CA -1.323 56.138 57.345 0.194 0.000 1.235 248 W CB 1.968 31.512 29.460 0.139 0.000 1.365 248 W HN 0.344 nan 8.180 nan 0.000 0.476 249 P HA 0.119 nan 4.420 nan 0.000 0.278 249 P C 0.643 177.932 177.300 -0.019 0.000 1.238 249 P CA 0.073 63.046 63.100 -0.211 0.000 0.794 249 P CB 1.480 32.890 31.700 -0.483 0.000 0.955 250 I N -1.095 119.525 120.570 0.083 0.000 3.883 250 I HA 0.293 4.464 4.170 0.001 0.000 0.326 250 I C 0.384 176.553 176.117 0.087 0.000 1.283 250 I CA 0.070 61.470 61.300 0.167 0.000 1.161 250 I CB 0.272 38.365 38.000 0.154 0.000 1.012 250 I HN 0.161 nan 8.210 nan 0.000 0.421 251 S N 0.341 115.993 115.700 -0.079 0.000 2.605 251 S HA 0.435 4.905 4.470 0.001 0.000 0.279 251 S C -1.234 173.122 174.600 -0.405 0.000 1.166 251 S CA -0.500 57.605 58.200 -0.158 0.000 0.975 251 S CB 1.523 64.678 63.200 -0.075 0.000 1.111 251 S HN 0.292 nan 8.310 nan 0.000 0.465 252 c N 8.116 126.358 118.600 -0.596 0.000 3.493 252 c HA 0.503 5.074 4.570 0.001 0.000 0.228 252 c C -1.627 172.231 174.090 -0.387 0.000 1.227 252 c CA -1.171 54.752 56.329 -0.676 0.000 1.291 252 c CB -0.407 41.333 42.510 -1.283 0.000 1.820 252 c HN 0.795 nan 8.230 nan 0.000 0.547 253 P HA -0.074 nan 4.420 nan 0.000 0.215 253 P C -0.032 177.212 177.300 -0.093 0.000 1.157 253 P CA 1.584 64.618 63.100 -0.110 0.000 0.874 253 P CB 0.087 31.734 31.700 -0.089 0.000 0.790 254 N N -2.422 116.210 118.700 -0.113 0.000 2.707 254 N HA 0.183 4.923 4.740 0.001 0.000 0.249 254 N C -3.082 172.375 175.510 -0.089 0.000 1.299 254 N CA -1.738 51.263 53.050 -0.082 0.000 0.769 254 N CB 0.261 38.706 38.487 -0.070 0.000 1.236 254 N HN 0.011 nan 8.380 nan 0.000 0.524 255 P HA 0.162 nan 4.420 nan 0.000 0.271 255 P C 0.595 177.875 177.300 -0.034 0.000 1.218 255 P CA -0.302 62.797 63.100 -0.002 0.000 0.780 255 P CB 2.028 33.838 31.700 0.183 0.000 0.901 256 R N 1.224 121.677 120.500 -0.079 0.000 2.119 256 R HA -0.011 4.330 4.340 0.001 0.000 0.222 256 R C 0.033 176.064 176.300 -0.448 0.000 1.088 256 R CA 1.033 56.963 56.100 -0.283 0.000 0.984 256 R CB 0.035 30.120 30.300 -0.357 0.000 0.884 256 R HN 0.493 nan 8.270 nan 0.000 0.447 257 Y N -0.657 119.672 120.300 0.048 0.000 2.485 257 Y HA 0.338 4.889 4.550 0.001 0.000 0.345 257 Y C 0.095 176.064 175.900 0.116 0.000 0.998 257 Y CA -1.095 57.039 58.100 0.057 0.000 1.059 257 Y CB 1.990 40.467 38.460 0.028 0.000 1.234 257 Y HN -0.170 nan 8.280 nan 0.000 0.461 258 S N 1.920 117.778 115.700 0.263 0.000 2.562 258 S HA 0.210 4.681 4.470 0.001 0.000 0.281 258 S C -0.489 174.292 174.600 0.302 0.000 1.333 258 S CA -0.466 57.892 58.200 0.264 0.000 1.052 258 S CB -0.009 63.294 63.200 0.171 0.000 0.884 258 S HN 0.311 nan 8.310 nan 0.000 0.506 259 F N 2.804 122.812 119.950 0.098 0.000 2.406 259 F HA 0.325 4.853 4.527 0.001 0.000 0.327 259 F C -1.819 174.024 175.800 0.071 0.000 1.153 259 F CA -1.919 56.136 58.000 0.092 0.000 1.218 259 F CB -0.358 38.735 39.000 0.155 0.000 1.215 259 F HN 0.316 nan 8.300 nan 0.000 0.570 260 P HA 0.021 nan 4.420 nan 0.000 0.268 260 P C 0.445 177.849 177.300 0.173 0.000 1.205 260 P CA 0.263 63.424 63.100 0.102 0.000 0.771 260 P CB 0.622 32.364 31.700 0.069 0.000 0.858 261 S N 1.933 117.704 115.700 0.117 0.000 2.374 261 S HA -0.241 4.229 4.470 0.001 0.000 0.227 261 S C 1.155 175.825 174.600 0.117 0.000 1.037 261 S CA 1.848 60.114 58.200 0.110 0.000 1.024 261 S CB -1.155 62.090 63.200 0.076 0.000 0.861 261 S HN 0.580 nan 8.310 nan 0.000 0.456 262 D N 1.484 121.958 120.400 0.124 0.000 2.324 262 D HA 0.056 4.697 4.640 0.001 0.000 0.235 262 D C 1.205 177.593 176.300 0.146 0.000 1.095 262 D CA 0.536 54.605 54.000 0.115 0.000 0.871 262 D CB -0.036 40.822 40.800 0.097 0.000 0.906 262 D HN 0.617 nan 8.370 nan 0.000 0.522 263 V N -4.626 115.415 119.914 0.211 0.000 3.382 263 V HA 0.279 4.400 4.120 0.001 0.000 0.296 263 V C 1.507 177.768 176.094 0.280 0.000 1.529 263 V CA -0.539 61.917 62.300 0.261 0.000 1.048 263 V CB -0.225 31.870 31.823 0.453 0.000 0.878 263 V HN -0.121 nan 8.190 nan 0.000 0.442 264 K N 2.849 123.372 120.400 0.204 0.000 2.280 264 K HA -0.057 4.263 4.320 0.001 0.000 0.202 264 K C 1.748 178.364 176.600 0.026 0.000 1.047 264 K CA 1.648 58.010 56.287 0.124 0.000 0.942 264 K CB -0.147 32.412 32.500 0.098 0.000 0.739 264 K HN 0.814 nan 8.250 nan 0.000 0.457 265 N N 0.846 119.563 118.700 0.028 0.000 2.422 265 N HA -0.045 4.696 4.740 0.001 0.000 0.181 265 N C 0.480 175.968 175.510 -0.038 0.000 1.080 265 N CA 0.185 53.225 53.050 -0.016 0.000 0.893 265 N CB 0.068 38.551 38.487 -0.007 0.000 0.973 265 N HN 0.091 nan 8.380 nan 0.000 0.456 266 I N 3.586 124.144 120.570 -0.020 0.000 2.452 266 I HA 0.149 4.320 4.170 0.001 0.000 0.287 266 I C -1.876 174.246 176.117 0.008 0.000 1.079 266 I CA -1.688 59.580 61.300 -0.054 0.000 1.387 266 I CB 0.811 38.642 38.000 -0.282 0.000 1.404 266 I HN -0.077 nan 8.210 nan 0.000 0.522 267 P HA 0.104 nan 4.420 nan 0.000 0.274 267 P C -0.910 176.494 177.300 0.173 0.000 1.237 267 P CA -0.256 62.805 63.100 -0.065 0.000 0.793 267 P CB 0.569 32.266 31.700 -0.006 0.000 0.977 268 F N 1.442 121.517 119.950 0.209 0.000 2.462 268 F HA 0.334 4.862 4.527 0.001 0.000 0.354 268 F C 1.219 177.108 175.800 0.148 0.000 1.192 268 F CA 0.254 58.348 58.000 0.156 0.000 1.173 268 F CB -0.633 38.335 39.000 -0.053 0.000 1.402 268 F HN 0.334 nan 8.300 nan 0.000 0.595 269 S N 2.155 118.089 115.700 0.391 0.000 2.643 269 S HA 0.465 4.936 4.470 0.001 0.000 0.266 269 S C -2.731 172.017 174.600 0.247 0.000 1.130 269 S CA -1.242 57.105 58.200 0.244 0.000 0.817 269 S CB 1.983 65.280 63.200 0.161 0.000 1.107 269 S HN 0.015 nan 8.310 nan 0.000 0.471 270 P HA -0.025 nan 4.420 nan 0.000 0.215 270 P C 0.973 178.336 177.300 0.104 0.000 1.153 270 P CA 1.493 64.668 63.100 0.125 0.000 0.853 270 P CB -0.026 31.713 31.700 0.066 0.000 0.788 271 E N -0.600 119.649 120.200 0.081 0.000 2.085 271 E HA -0.117 4.233 4.350 0.001 0.000 0.194 271 E C 2.275 178.902 176.600 0.045 0.000 0.994 271 E CA 1.653 58.079 56.400 0.044 0.000 0.801 271 E CB -1.527 28.191 29.700 0.031 0.000 0.743 271 E HN 0.224 nan 8.360 nan 0.000 0.453 272 G N 0.432 109.297 108.800 0.107 0.000 2.422 272 G HA2 -0.305 3.656 3.960 0.001 0.000 0.218 272 G HA3 -0.305 3.656 3.960 0.001 0.000 0.218 272 G C 1.400 176.269 174.900 -0.052 0.000 1.146 272 G CA 0.617 45.758 45.100 0.068 0.000 0.769 272 G HN 0.229 nan 8.290 nan 0.000 0.547 273 Q N -0.202 119.732 119.800 0.224 0.000 2.084 273 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 273 Q C 2.846 178.910 176.000 0.108 0.000 0.978 273 Q CA 1.649 57.629 55.803 0.294 0.000 0.844 273 Q CB -0.362 28.581 28.738 0.342 0.000 0.898 273 Q HN 0.401 nan 8.270 nan 0.000 0.426 274 T N 0.587 115.157 114.554 0.026 0.000 2.684 274 T HA -0.161 4.190 4.350 0.001 0.000 0.267 274 T C 1.964 176.622 174.700 -0.069 0.000 1.036 274 T CA 1.825 63.897 62.100 -0.047 0.000 1.148 274 T CB -0.431 68.408 68.868 -0.049 0.000 0.863 274 T HN 0.341 nan 8.240 nan 0.000 0.436 275 T N 1.652 116.159 114.554 -0.078 0.000 2.708 275 T HA -0.048 4.302 4.350 0.001 0.000 0.266 275 T C 1.560 176.183 174.700 -0.129 0.000 1.037 275 T CA 1.137 63.172 62.100 -0.109 0.000 1.146 275 T CB -0.535 68.259 68.868 -0.124 0.000 0.865 275 T HN 0.351 nan 8.240 nan 0.000 0.435 276 F N 1.577 121.318 119.950 -0.348 0.000 2.102 276 F HA -0.026 4.502 4.527 0.001 0.000 0.298 276 F C 2.011 177.762 175.800 -0.082 0.000 1.105 276 F CA 1.021 58.823 58.000 -0.330 0.000 1.239 276 F CB -0.453 38.175 39.000 -0.620 0.000 0.991 276 F HN 0.078 nan 8.300 nan 0.000 0.474 277 I N -0.445 120.147 120.570 0.037 0.000 2.226 277 I HA -0.325 3.845 4.170 0.001 0.000 0.245 277 I C 2.210 178.232 176.117 -0.158 0.000 1.100 277 I CA 1.782 63.071 61.300 -0.018 0.000 1.374 277 I CB -0.915 37.099 38.000 0.024 0.000 1.057 277 I HN 0.154 nan 8.210 nan 0.000 0.413 278 T N 0.633 115.091 114.554 -0.159 0.000 2.746 278 T HA -0.126 4.224 4.350 0.001 0.000 0.267 278 T C 1.700 176.302 174.700 -0.163 0.000 1.039 278 T CA 1.406 63.415 62.100 -0.153 0.000 1.142 278 T CB -0.296 68.495 68.868 -0.128 0.000 0.866 278 T HN 0.281 nan 8.240 nan 0.000 0.444 279 N N 0.871 119.449 118.700 -0.204 0.000 2.142 279 N HA -0.036 4.705 4.740 0.001 0.000 0.186 279 N C 1.930 177.288 175.510 -0.252 0.000 1.023 279 N CA 0.629 53.554 53.050 -0.209 0.000 0.852 279 N CB -0.743 37.617 38.487 -0.211 0.000 0.998 279 N HN 0.198 nan 8.380 nan 0.000 0.424 280 V N 1.344 121.037 119.914 -0.368 0.000 2.427 280 V HA -0.151 3.969 4.120 0.001 0.000 0.248 280 V C 2.350 178.329 176.094 -0.192 0.000 1.051 280 V CA 1.654 63.749 62.300 -0.340 0.000 1.048 280 V CB -0.970 30.620 31.823 -0.388 0.000 0.666 280 V HN 0.284 nan 8.190 nan 0.000 0.456 281 A N 0.501 123.235 122.820 -0.143 0.000 1.883 281 A HA -0.235 4.085 4.320 0.001 0.000 0.217 281 A C 2.035 179.572 177.584 -0.080 0.000 1.186 281 A CA 2.080 54.069 52.037 -0.079 0.000 0.624 281 A CB -0.638 18.319 19.000 -0.072 0.000 0.822 281 A HN 0.582 nan 8.150 nan 0.000 0.444 282 N N -0.245 118.395 118.700 -0.099 0.000 2.459 282 N HA 0.009 4.749 4.740 0.001 0.000 0.181 282 N C 1.549 177.008 175.510 -0.085 0.000 1.046 282 N CA 0.857 53.857 53.050 -0.083 0.000 0.904 282 N CB -0.257 38.180 38.487 -0.083 0.000 0.964 282 N HN 0.577 nan 8.380 nan 0.000 0.444 283 I N 0.086 120.589 120.570 -0.112 0.000 2.286 283 I HA -0.171 3.999 4.170 0.001 0.000 0.245 283 I C 1.982 178.046 176.117 -0.088 0.000 1.104 283 I CA 0.599 61.831 61.300 -0.113 0.000 1.397 283 I CB -0.075 37.824 38.000 -0.169 0.000 1.072 283 I HN -0.121 nan 8.210 nan 0.000 0.417 284 V N 0.250 120.115 119.914 -0.083 0.000 2.287 284 V HA -0.289 3.832 4.120 0.001 0.000 0.248 284 V C 2.466 178.545 176.094 -0.025 0.000 1.053 284 V CA 2.174 64.450 62.300 -0.041 0.000 1.027 284 V CB -0.590 31.226 31.823 -0.011 0.000 0.646 284 V HN 0.370 nan 8.190 nan 0.000 0.447 285 S N 0.538 116.219 115.700 -0.032 0.000 2.442 285 S HA -0.141 4.329 4.470 0.001 0.000 0.236 285 S C 2.023 176.604 174.600 -0.032 0.000 1.007 285 S CA 1.434 59.617 58.200 -0.027 0.000 0.965 285 S CB -0.297 62.883 63.200 -0.034 0.000 0.773 285 S HN 0.826 nan 8.310 nan 0.000 0.504 286 S N 0.372 116.048 115.700 -0.040 0.000 2.603 286 S HA 0.149 4.620 4.470 0.001 0.000 0.220 286 S C 0.442 175.020 174.600 -0.037 0.000 0.967 286 S CA -0.325 57.851 58.200 -0.040 0.000 0.920 286 S CB -0.166 63.006 63.200 -0.047 0.000 0.773 286 S HN 0.124 nan 8.310 nan 0.000 0.529 287 V N 2.186 122.081 119.914 -0.031 0.000 2.539 287 V HA 0.430 4.551 4.120 0.001 0.000 0.292 287 V C 0.598 176.683 176.094 -0.016 0.000 1.045 287 V CA -0.794 61.490 62.300 -0.026 0.000 0.945 287 V CB 1.493 33.305 31.823 -0.018 0.000 0.993 287 V HN 0.423 nan 8.190 nan 0.000 0.464 288 S N 4.952 120.640 115.700 -0.020 0.000 2.555 288 S HA 0.098 4.568 4.470 0.001 0.000 0.293 288 S C 1.047 175.648 174.600 0.003 0.000 1.248 288 S CA 0.209 58.401 58.200 -0.014 0.000 1.096 288 S CB -0.680 62.507 63.200 -0.021 0.000 0.881 288 S HN 0.801 nan 8.310 nan 0.000 0.498 289 R N 1.603 122.106 120.500 0.006 0.000 3.776 289 R HA -0.144 4.196 4.340 0.001 0.000 0.312 289 R C 0.558 176.881 176.300 0.039 0.000 1.181 289 R CA 0.667 56.779 56.100 0.020 0.000 0.836 289 R CB -2.403 27.911 30.300 0.024 0.000 1.324 289 R HN 0.717 nan 8.270 nan 0.000 0.501 290 G N 0.657 109.475 108.800 0.029 0.000 2.372 290 G HA2 0.395 4.355 3.960 0.001 0.000 0.286 290 G HA3 0.395 4.355 3.960 0.001 0.000 0.286 290 G C 0.949 175.882 174.900 0.055 0.000 1.153 290 G CA 0.049 45.176 45.100 0.044 0.000 0.985 290 G HN 0.226 nan 8.290 nan 0.000 0.429 291 V N 0.497 120.474 119.914 0.106 0.000 3.502 291 V HA 0.675 4.795 4.120 0.001 0.000 0.288 291 V C 0.771 176.993 176.094 0.214 0.000 1.461 291 V CA 0.454 62.829 62.300 0.125 0.000 1.029 291 V CB 0.129 32.042 31.823 0.150 0.000 0.843 291 V HN 0.853 nan 8.190 nan 0.000 0.438 292 G N 0.020 108.970 108.800 0.250 0.000 2.704 292 G HA2 0.692 4.652 3.960 0.001 0.000 0.293 292 G HA3 0.692 4.652 3.960 0.001 0.000 0.293 292 G C -2.147 172.892 174.900 0.232 0.000 1.421 292 G CA -0.663 44.616 45.100 0.298 0.000 0.870 292 G HN 0.402 nan 8.290 nan 0.000 0.492 293 L N 0.114 121.412 121.223 0.125 0.000 2.464 293 L HA 0.824 5.164 4.340 0.001 0.000 0.266 293 L C -1.852 175.051 176.870 0.055 0.000 0.965 293 L CA -0.925 54.022 54.840 0.178 0.000 0.833 293 L CB 1.824 43.968 42.059 0.142 0.000 1.296 293 L HN 0.454 nan 8.230 nan 0.000 0.405 294 F N 3.853 123.973 119.950 0.284 0.000 2.536 294 F HA 0.351 4.879 4.527 0.001 0.000 0.322 294 F C -0.625 175.399 175.800 0.374 0.000 1.144 294 F CA -0.491 57.694 58.000 0.308 0.000 0.924 294 F CB 1.569 40.710 39.000 0.236 0.000 1.181 294 F HN 0.316 nan 8.300 nan 0.000 0.438 295 Y N 2.442 123.042 120.300 0.501 0.000 2.319 295 Y HA 0.233 4.783 4.550 0.001 0.000 0.328 295 Y C -0.704 175.513 175.900 0.528 0.000 1.133 295 Y CA -0.850 57.563 58.100 0.521 0.000 1.265 295 Y CB 0.745 39.557 38.460 0.586 0.000 1.218 295 Y HN 0.670 nan 8.280 nan 0.000 0.508 296 W N 7.492 128.844 121.300 0.087 0.000 2.332 296 W HA 0.287 4.948 4.660 0.001 0.000 0.306 296 W C -0.323 176.440 176.519 0.406 0.000 1.149 296 W CA -0.690 56.817 57.345 0.270 0.000 1.271 296 W CB 0.212 29.852 29.460 0.301 0.000 1.243 296 W HN 0.663 nan 8.180 nan 0.000 0.459 297 E N 5.277 125.387 120.200 -0.150 0.000 2.210 297 E HA -0.234 4.116 4.350 0.001 0.000 0.201 297 E C -1.597 175.148 176.600 0.242 0.000 1.339 297 E CA 0.805 57.118 56.400 -0.146 0.000 0.699 297 E CB -0.888 28.475 29.700 -0.562 0.000 1.126 297 E HN 0.495 nan 8.360 nan 0.000 0.355 298 P HA -0.107 nan 4.420 nan 0.000 0.223 298 P C 0.818 178.333 177.300 0.357 0.000 1.151 298 P CA 1.549 64.931 63.100 0.469 0.000 0.787 298 P CB 0.314 32.270 31.700 0.427 0.000 0.788 299 A N -2.228 120.637 122.820 0.076 0.000 2.430 299 A HA 0.116 4.437 4.320 0.001 0.000 0.243 299 A C 0.628 178.283 177.584 0.118 0.000 1.254 299 A CA -0.516 51.391 52.037 -0.217 0.000 0.914 299 A CB -0.959 17.496 19.000 -0.908 0.000 0.998 299 A HN 0.107 nan 8.150 nan 0.000 0.515 300 W N 2.643 123.940 121.300 -0.005 0.000 1.438 300 W HA 0.219 4.880 4.660 0.001 0.000 0.455 300 W C 1.145 177.685 176.519 0.035 0.000 0.656 300 W CA -1.236 56.119 57.345 0.017 0.000 2.049 300 W CB -0.622 28.815 29.460 -0.038 0.000 1.683 300 W HN 0.534 nan 8.180 nan 0.000 0.228 301 I N -1.203 119.515 120.570 0.247 0.000 2.567 301 I HA -0.213 3.958 4.170 0.001 0.000 0.257 301 I C 1.125 177.209 176.117 -0.055 0.000 1.184 301 I CA 1.470 62.801 61.300 0.052 0.000 1.451 301 I CB -0.522 37.452 38.000 -0.044 0.000 1.089 301 I HN 0.103 nan 8.210 nan 0.000 0.441 302 H N 0.676 119.836 119.070 0.150 0.000 2.539 302 H HA 0.150 4.706 4.556 0.001 0.000 0.267 302 H C 0.339 175.588 175.328 -0.132 0.000 0.982 302 H CA 0.189 56.268 56.048 0.053 0.000 1.146 302 H CB 0.117 29.962 29.762 0.138 0.000 1.382 302 H HN 0.372 nan 8.280 nan 0.000 0.577 303 N N -0.102 118.444 118.700 -0.256 0.000 2.628 303 N HA 0.163 4.903 4.740 0.001 0.000 0.299 303 N C 0.846 176.141 175.510 -0.359 0.000 1.834 303 N CA 0.339 53.054 53.050 -0.558 0.000 0.871 303 N CB -0.005 37.565 38.487 -1.529 0.000 1.377 303 N HN 0.162 nan 8.380 nan 0.000 0.493 304 A N 0.991 123.720 122.820 -0.153 0.000 1.940 304 A HA -0.270 4.051 4.320 0.001 0.000 0.221 304 A C 1.923 179.466 177.584 -0.068 0.000 1.190 304 A CA 2.013 54.015 52.037 -0.058 0.000 0.647 304 A CB -0.636 18.347 19.000 -0.029 0.000 0.821 304 A HN 0.721 nan 8.150 nan 0.000 0.457 305 N N 0.148 118.768 118.700 -0.133 0.000 2.550 305 N HA -0.028 4.712 4.740 0.001 0.000 0.186 305 N C 0.433 175.850 175.510 -0.155 0.000 1.110 305 N CA 0.971 53.919 53.050 -0.170 0.000 0.912 305 N CB -0.646 37.718 38.487 -0.205 0.000 0.968 305 N HN 0.563 nan 8.380 nan 0.000 0.448 306 L N -0.052 121.098 121.223 -0.122 0.000 3.739 306 L HA -0.255 4.085 4.340 0.001 0.000 0.442 306 L C 1.127 178.011 176.870 0.023 0.000 1.241 306 L CA 0.448 55.299 54.840 0.019 0.000 0.819 306 L CB -2.082 40.160 42.059 0.305 0.000 1.679 306 L HN 0.507 nan 8.230 nan 0.000 0.889 307 G N -0.904 107.811 108.800 -0.142 0.000 2.189 307 G HA2 -0.357 3.603 3.960 0.001 0.000 0.267 307 G HA3 -0.357 3.603 3.960 0.001 0.000 0.267 307 G C 0.422 175.234 174.900 -0.148 0.000 0.975 307 G CA 0.863 45.867 45.100 -0.161 0.000 0.644 307 G HN 1.025 nan 8.290 nan 0.000 0.537 308 S N -0.941 114.601 115.700 -0.264 0.000 2.758 308 S HA 0.734 5.205 4.470 0.001 0.000 0.292 308 S C 1.576 175.933 174.600 -0.406 0.000 1.131 308 S CA 0.736 58.661 58.200 -0.459 0.000 0.997 308 S CB 1.652 64.054 63.200 -1.329 0.000 1.111 308 S HN 1.346 nan 8.310 nan 0.000 0.552 309 S N -1.035 114.414 115.700 -0.418 0.000 2.522 309 S HA 0.096 4.566 4.470 0.001 0.000 0.227 309 S C 0.695 175.100 174.600 -0.324 0.000 0.986 309 S CA -0.309 57.727 58.200 -0.274 0.000 0.929 309 S CB -1.053 62.049 63.200 -0.163 0.000 0.769 309 S HN 0.643 nan 8.310 nan 0.000 0.529 310 c N 1.997 120.298 118.600 -0.499 0.000 2.539 310 c HA 0.753 5.323 4.570 0.001 0.000 0.392 310 c C 2.136 176.022 174.090 -0.340 0.000 1.269 310 c CA -0.103 55.962 56.329 -0.439 0.000 2.250 310 c CB 0.515 42.701 42.510 -0.540 0.000 2.584 310 c HN 0.637 nan 8.230 nan 0.000 0.589 311 A N 1.390 124.048 122.820 -0.270 0.000 1.898 311 A HA -0.015 4.306 4.320 0.001 0.000 0.216 311 A C 0.675 178.172 177.584 -0.145 0.000 1.181 311 A CA 1.788 53.713 52.037 -0.186 0.000 0.620 311 A CB -0.083 18.828 19.000 -0.147 0.000 0.819 311 A HN 0.868 nan 8.150 nan 0.000 0.442 312 D N -1.710 118.608 120.400 -0.137 0.000 2.763 312 D HA 0.274 4.914 4.640 0.001 0.000 0.235 312 D C -1.002 175.303 176.300 0.009 0.000 1.334 312 D CA -0.490 53.483 54.000 -0.046 0.000 0.950 312 D CB 0.718 41.513 40.800 -0.009 0.000 1.433 312 D HN 0.032 nan 8.370 nan 0.000 0.580 313 N N 1.533 120.290 118.700 0.096 0.000 2.177 313 N HA 0.045 4.786 4.740 0.001 0.000 0.218 313 N C 0.338 176.093 175.510 0.409 0.000 1.182 313 N CA 0.025 53.231 53.050 0.260 0.000 0.882 313 N CB 1.059 39.732 38.487 0.310 0.000 1.052 313 N HN 0.548 nan 8.380 nan 0.000 0.519 314 T N -1.702 113.034 114.554 0.304 0.000 2.788 314 T HA 0.345 4.695 4.350 0.001 0.000 0.287 314 T C 1.042 175.930 174.700 0.314 0.000 1.007 314 T CA -0.259 62.053 62.100 0.354 0.000 1.005 314 T CB 1.139 70.185 68.868 0.296 0.000 1.012 314 T HN -0.071 nan 8.240 nan 0.000 0.530 315 M N 0.467 120.275 119.600 0.348 0.000 2.589 315 M HA 0.389 4.870 4.480 0.001 0.000 0.344 315 M C -1.277 175.094 176.300 0.120 0.000 1.168 315 M CA -0.162 55.249 55.300 0.185 0.000 0.956 315 M CB 0.188 32.824 32.600 0.061 0.000 1.370 315 M HN 0.456 nan 8.290 nan 0.000 0.518 316 F N -0.441 119.582 119.950 0.122 0.000 2.599 316 F HA 0.451 4.978 4.527 0.001 0.000 0.311 316 F C 0.720 176.582 175.800 0.103 0.000 1.076 316 F CA -1.259 56.819 58.000 0.129 0.000 0.937 316 F CB 1.545 40.663 39.000 0.197 0.000 1.282 316 F HN -0.048 nan 8.300 nan 0.000 0.460 317 S N 0.959 116.800 115.700 0.236 0.000 2.608 317 S HA 0.118 4.588 4.470 0.001 0.000 0.261 317 S C 0.682 175.360 174.600 0.131 0.000 1.314 317 S CA -0.571 57.715 58.200 0.143 0.000 0.992 317 S CB 0.856 64.112 63.200 0.094 0.000 0.935 317 S HN 0.635 nan 8.310 nan 0.000 0.564 318 Q N 0.465 120.305 119.800 0.067 0.000 2.437 318 Q HA 0.015 4.356 4.340 0.001 0.000 0.210 318 Q C 1.686 177.680 176.000 -0.010 0.000 0.972 318 Q CA 0.879 56.692 55.803 0.015 0.000 0.903 318 Q CB -0.466 28.276 28.738 0.007 0.000 0.967 318 Q HN 0.769 nan 8.270 nan 0.000 0.486 319 S N -1.453 114.262 115.700 0.025 0.000 2.524 319 S HA 0.221 4.692 4.470 0.001 0.000 0.216 319 S C 1.193 175.797 174.600 0.006 0.000 0.987 319 S CA 0.578 58.784 58.200 0.010 0.000 0.909 319 S CB 0.819 64.036 63.200 0.029 0.000 0.781 319 S HN 0.529 nan 8.310 nan 0.000 0.521 320 G N 1.637 110.482 108.800 0.076 0.000 2.138 320 G HA2 -0.220 3.740 3.960 0.001 0.000 0.193 320 G HA3 -0.220 3.740 3.960 0.001 0.000 0.193 320 G C -0.194 174.960 174.900 0.423 0.000 0.998 320 G CA -0.213 44.974 45.100 0.145 0.000 0.668 320 G HN 0.497 nan 8.290 nan 0.000 0.516 321 Q N 0.518 120.509 119.800 0.319 0.000 2.257 321 Q HA 0.707 5.048 4.340 0.001 0.000 0.255 321 Q C 0.669 176.718 176.000 0.082 0.000 0.920 321 Q CA -0.048 55.900 55.803 0.240 0.000 0.927 321 Q CB 1.066 29.868 28.738 0.106 0.000 1.229 321 Q HN 0.984 nan 8.270 nan 0.000 0.433 322 A N 4.106 126.800 122.820 -0.211 0.000 2.546 322 A HA 0.169 4.489 4.320 0.001 0.000 0.243 322 A C -0.536 176.796 177.584 -0.419 0.000 1.063 322 A CA -0.230 51.249 52.037 -0.930 0.000 0.757 322 A CB 0.041 18.610 19.000 -0.720 0.000 0.991 322 A HN 0.669 nan 8.150 nan 0.000 0.503 323 L N 2.404 123.392 121.223 -0.392 0.000 2.466 323 L HA 0.206 4.547 4.340 0.001 0.000 0.257 323 L C 2.065 178.852 176.870 -0.139 0.000 1.189 323 L CA 1.313 56.055 54.840 -0.163 0.000 0.813 323 L CB 0.753 42.763 42.059 -0.082 0.000 1.118 323 L HN 0.932 nan 8.230 nan 0.000 0.471 324 S N -1.068 114.590 115.700 -0.071 0.000 2.419 324 S HA -0.180 4.291 4.470 0.001 0.000 0.235 324 S C 1.706 176.274 174.600 -0.054 0.000 1.019 324 S CA 1.065 59.233 58.200 -0.053 0.000 0.982 324 S CB -0.676 62.508 63.200 -0.027 0.000 0.789 324 S HN 0.743 nan 8.310 nan 0.000 0.490 325 S N 1.739 117.408 115.700 -0.052 0.000 2.474 325 S HA 0.126 4.597 4.470 0.001 0.000 0.235 325 S C 1.725 176.276 174.600 -0.081 0.000 0.997 325 S CA 0.526 58.693 58.200 -0.055 0.000 0.949 325 S CB -0.761 62.428 63.200 -0.019 0.000 0.766 325 S HN 0.497 nan 8.310 nan 0.000 0.517 326 L N 2.395 123.575 121.223 -0.071 0.000 2.131 326 L HA -0.095 4.246 4.340 0.001 0.000 0.210 326 L C 2.633 179.554 176.870 0.084 0.000 1.092 326 L CA 1.709 56.560 54.840 0.018 0.000 0.759 326 L CB -0.763 41.249 42.059 -0.078 0.000 0.903 326 L HN 0.638 nan 8.230 nan 0.000 0.435 327 S N -1.680 114.021 115.700 0.001 0.000 2.595 327 S HA -0.117 4.353 4.470 0.001 0.000 0.235 327 S C 1.798 176.380 174.600 -0.030 0.000 0.974 327 S CA 0.774 58.980 58.200 0.010 0.000 0.942 327 S CB -0.406 62.785 63.200 -0.015 0.000 0.766 327 S HN 0.299 nan 8.310 nan 0.000 0.536 328 V N 0.817 120.653 119.914 -0.130 0.000 2.594 328 V HA -0.079 4.041 4.120 0.001 0.000 0.253 328 V C 1.615 177.542 176.094 -0.279 0.000 1.069 328 V CA 1.592 63.744 62.300 -0.246 0.000 1.082 328 V CB -0.936 30.657 31.823 -0.384 0.000 0.680 328 V HN 0.588 nan 8.190 nan 0.000 0.469 329 F N 0.128 120.060 119.950 -0.031 0.000 2.641 329 F HA -0.027 4.501 4.527 0.001 0.000 0.298 329 F C 2.341 178.115 175.800 -0.042 0.000 1.146 329 F CA 1.098 59.077 58.000 -0.036 0.000 1.464 329 F CB -0.383 38.593 39.000 -0.039 0.000 1.101 329 F HN 0.276 nan 8.300 nan 0.000 0.585 330 Q N -0.411 119.435 119.800 0.077 0.000 2.425 330 Q HA 0.086 4.427 4.340 0.001 0.000 0.204 330 Q C 1.166 177.165 176.000 -0.001 0.000 0.933 330 Q CA 0.390 56.215 55.803 0.035 0.000 0.939 330 Q CB 0.194 28.944 28.738 0.019 0.000 1.044 330 Q HN 0.395 nan 8.270 nan 0.000 0.513 331 R N 0.362 120.846 120.500 -0.026 0.000 2.596 331 R HA 0.295 4.636 4.340 0.001 0.000 0.369 331 R C 0.300 176.569 176.300 -0.051 0.000 1.042 331 R CA -0.032 56.043 56.100 -0.042 0.000 1.120 331 R CB 0.575 30.842 30.300 -0.055 0.000 1.353 331 R HN 0.170 nan 8.270 nan 0.000 0.564 332 I N 0.000 120.546 120.570 -0.040 0.000 2.984 332 I HA 0.000 4.171 4.170 0.001 0.000 0.288 332 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 332 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494