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 1hbn_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKFEDKVDLY DDRGNLVEEQ VPLEALSPLR NPAIKSIVQG IKRTVAVNLE DATA SEQUENCE GIENALKTAK VGGPACKIMG RELDLDIVGN AESIAAAAKE MIQVTEDDDT DATA SEQUENCE NVELLGGGKR ALVQVPSARF DVAAEYSAAP LVTATAFVQA IINEFDVSMY DATA SEQUENCE DANMVKAAVL GRYPQSVEYM GANIATMLDI PQKLEGPGYA LRNIMVNHVV DATA SEQUENCE AATLKNTLQA AALSTILEQT AMFEMGDAVG AFERMHLLGL AYQGMNADNL DATA SEQUENCE VFDLVKANGK EGTVGSVIAD LVERALEDGV IKVEKELTDY KVYGTDDLAM DATA SEQUENCE WNAYAAAGLM AATMVNQGAA RAAQGVSSTL LYYNDLIEFE TGLPSVDFGK DATA SEQUENCE VEGTAVGFSF FSHSIYGGGG PGIFNGNHIV TRHSKGFAIP CVAAAMALDA DATA SEQUENCE GTQMFSPEAT SGLIKEVFSQ VDEFREPLKY VVEAAAEIKN EI 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 0.000 177.490 177.584 -0.157 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 3 K N 0.091 120.285 120.400 -0.343 0.000 2.155 3 K HA 0.129 4.445 4.320 -0.006 0.000 0.203 3 K C -0.430 175.742 176.600 -0.714 0.000 1.052 3 K CA 1.386 57.283 56.287 -0.650 0.000 0.948 3 K CB -0.031 31.830 32.500 -1.065 0.000 0.728 3 K HN 0.584 nan 8.250 nan 0.000 0.448 4 F N -0.030 119.957 119.950 0.061 0.000 2.561 4 F HA 0.222 4.746 4.527 -0.006 0.000 0.321 4 F C 1.072 176.908 175.800 0.060 0.000 1.065 4 F CA -1.027 57.012 58.000 0.065 0.000 0.934 4 F CB 1.686 40.736 39.000 0.084 0.000 1.215 4 F HN -0.205 nan 8.300 nan 0.000 0.471 5 E N -0.097 120.256 120.200 0.255 0.000 2.385 5 E HA -0.010 4.336 4.350 -0.006 0.000 0.194 5 E C -0.656 176.036 176.600 0.153 0.000 1.013 5 E CA 0.186 56.680 56.400 0.156 0.000 0.866 5 E CB 0.005 29.778 29.700 0.122 0.000 0.832 5 E HN 0.634 nan 8.360 nan 0.000 0.500 6 D N 1.518 122.031 120.400 0.188 0.000 2.423 6 D HA 0.088 4.725 4.640 -0.006 0.000 0.238 6 D C -0.163 176.224 176.300 0.145 0.000 1.142 6 D CA 0.703 54.801 54.000 0.163 0.000 0.884 6 D CB 0.732 41.638 40.800 0.176 0.000 1.199 6 D HN -0.162 nan 8.370 nan 0.000 0.438 7 K N 0.417 120.896 120.400 0.131 0.000 2.385 7 K HA 0.692 5.009 4.320 -0.006 0.000 0.248 7 K C -1.145 175.524 176.600 0.113 0.000 0.955 7 K CA -1.118 55.232 56.287 0.105 0.000 0.816 7 K CB 2.333 34.881 32.500 0.081 0.000 1.250 7 K HN 0.323 nan 8.250 nan 0.000 0.434 8 V N -1.834 118.122 119.914 0.070 0.000 2.962 8 V HA 0.508 4.624 4.120 -0.006 0.000 0.313 8 V C -1.158 174.950 176.094 0.024 0.000 1.099 8 V CA -1.074 61.248 62.300 0.037 0.000 0.971 8 V CB 2.063 33.843 31.823 -0.073 0.000 1.028 8 V HN 0.576 nan 8.190 nan 0.000 0.430 9 D N 2.960 123.390 120.400 0.051 0.000 2.210 9 D HA 0.605 5.241 4.640 -0.006 0.000 0.249 9 D C -0.383 175.949 176.300 0.054 0.000 1.078 9 D CA 0.112 54.139 54.000 0.046 0.000 0.875 9 D CB 1.893 42.782 40.800 0.148 0.000 1.175 9 D HN 0.591 nan 8.370 nan 0.000 0.440 10 L N 2.443 123.617 121.223 -0.081 0.000 2.295 10 L HA 0.420 4.756 4.340 -0.006 0.000 0.285 10 L C -0.621 176.112 176.870 -0.229 0.000 1.035 10 L CA -0.797 54.002 54.840 -0.069 0.000 0.806 10 L CB 0.575 42.582 42.059 -0.088 0.000 1.214 10 L HN 0.270 nan 8.230 nan 0.000 0.426 11 Y N 0.151 120.384 120.300 -0.113 0.000 2.598 11 Y HA 0.351 4.897 4.550 -0.006 0.000 0.340 11 Y C 0.055 175.877 175.900 -0.129 0.000 1.038 11 Y CA -1.015 57.002 58.100 -0.137 0.000 1.100 11 Y CB 1.625 39.982 38.460 -0.172 0.000 1.281 11 Y HN 0.641 nan 8.280 nan 0.000 0.488 12 D N -1.337 119.059 120.400 -0.006 0.000 2.549 12 D HA 0.108 4.744 4.640 -0.006 0.000 0.270 12 D C 0.262 176.544 176.300 -0.030 0.000 1.181 12 D CA -0.558 53.419 54.000 -0.039 0.000 1.070 12 D CB 0.360 41.118 40.800 -0.071 0.000 1.154 12 D HN 0.560 nan 8.370 nan 0.000 0.602 13 D N -1.429 118.969 120.400 -0.004 0.000 2.363 13 D HA -0.091 4.545 4.640 -0.006 0.000 0.226 13 D C 0.692 177.051 176.300 0.099 0.000 1.020 13 D CA 0.227 54.262 54.000 0.059 0.000 0.892 13 D CB -0.021 40.814 40.800 0.059 0.000 0.900 13 D HN 0.164 nan 8.370 nan 0.000 0.531 14 R N -0.430 120.067 120.500 -0.004 0.000 2.432 14 R HA 0.339 4.676 4.340 -0.006 0.000 0.260 14 R C 1.340 177.430 176.300 -0.350 0.000 0.935 14 R CA 0.367 56.469 56.100 0.004 0.000 1.080 14 R CB 0.100 30.404 30.300 0.007 0.000 1.155 14 R HN 0.276 nan 8.270 nan 0.000 0.531 15 G N 1.717 110.063 108.800 -0.756 0.000 2.136 15 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.242 15 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.242 15 G C -0.226 174.449 174.900 -0.375 0.000 0.989 15 G CA -0.195 44.120 45.100 -1.310 0.000 0.682 15 G HN 0.258 nan 8.290 nan 0.000 0.522 16 N N -0.080 118.535 118.700 -0.140 0.000 2.456 16 N HA 0.489 5.225 4.740 -0.006 0.000 0.288 16 N C 0.161 175.595 175.510 -0.126 0.000 1.059 16 N CA -0.643 52.376 53.050 -0.053 0.000 0.946 16 N CB 1.845 40.281 38.487 -0.086 0.000 1.150 16 N HN 0.278 nan 8.380 nan 0.000 0.479 17 L N 2.580 123.618 121.223 -0.309 0.000 2.499 17 L HA 0.013 4.350 4.340 -0.006 0.000 0.273 17 L C 0.690 177.306 176.870 -0.423 0.000 1.195 17 L CA 0.463 54.844 54.840 -0.764 0.000 0.882 17 L CB 0.600 42.321 42.059 -0.564 0.000 1.133 17 L HN 0.387 nan 8.230 nan 0.000 0.483 18 V N 2.559 122.222 119.914 -0.418 0.000 2.690 18 V HA 0.309 4.425 4.120 -0.006 0.000 0.240 18 V C 0.107 176.078 176.094 -0.205 0.000 1.078 18 V CA 0.536 62.690 62.300 -0.242 0.000 1.102 18 V CB -0.029 31.682 31.823 -0.187 0.000 0.800 18 V HN 0.850 nan 8.190 nan 0.000 0.479 19 E N -0.281 119.784 120.200 -0.225 0.000 2.343 19 E HA 0.327 4.673 4.350 -0.006 0.000 0.286 19 E C -1.086 175.428 176.600 -0.144 0.000 0.915 19 E CA -0.285 56.026 56.400 -0.148 0.000 0.784 19 E CB 1.603 31.243 29.700 -0.101 0.000 1.251 19 E HN 0.364 nan 8.360 nan 0.000 0.407 20 E N 2.663 122.800 120.200 -0.104 0.000 2.313 20 E HA 0.191 4.538 4.350 -0.006 0.000 0.272 20 E C -0.469 176.114 176.600 -0.028 0.000 1.038 20 E CA -0.489 55.872 56.400 -0.065 0.000 0.863 20 E CB 0.847 30.520 29.700 -0.045 0.000 1.060 20 E HN 0.429 nan 8.360 nan 0.000 0.402 21 Q N -0.255 119.545 119.800 -0.001 0.000 2.452 21 Q HA -0.162 4.174 4.340 -0.006 0.000 0.318 21 Q C -1.090 174.920 176.000 0.016 0.000 1.386 21 Q CA 0.405 56.220 55.803 0.020 0.000 0.872 21 Q CB -1.714 27.037 28.738 0.021 0.000 1.151 21 Q HN 0.269 nan 8.270 nan 0.000 0.417 22 V N 1.219 121.139 119.914 0.011 0.000 2.509 22 V HA 0.272 4.388 4.120 -0.006 0.000 0.284 22 V C -1.724 174.390 176.094 0.034 0.000 1.047 22 V CA -1.369 60.938 62.300 0.011 0.000 0.952 22 V CB 1.347 33.166 31.823 -0.006 0.000 0.988 22 V HN 0.153 nan 8.190 nan 0.000 0.469 23 P HA 0.018 nan 4.420 nan 0.000 0.266 23 P C 0.662 178.010 177.300 0.079 0.000 1.195 23 P CA -0.141 62.999 63.100 0.067 0.000 0.768 23 P CB 0.578 32.313 31.700 0.059 0.000 0.838 24 L N 4.277 125.571 121.223 0.118 0.000 2.042 24 L HA -0.207 4.130 4.340 -0.006 0.000 0.210 24 L C 1.642 178.591 176.870 0.132 0.000 1.076 24 L CA 2.032 56.949 54.840 0.129 0.000 0.749 24 L CB -1.062 41.105 42.059 0.181 0.000 0.893 24 L HN 0.374 nan 8.230 nan 0.000 0.432 25 E N -0.588 119.706 120.200 0.156 0.000 2.472 25 E HA -0.075 4.272 4.350 -0.006 0.000 0.200 25 E C 2.072 178.710 176.600 0.064 0.000 1.046 25 E CA 0.599 57.080 56.400 0.134 0.000 0.871 25 E CB -0.223 29.561 29.700 0.140 0.000 0.806 25 E HN 0.660 nan 8.360 nan 0.000 0.533 26 A N 0.531 123.380 122.820 0.048 0.000 2.121 26 A HA -0.087 4.230 4.320 -0.006 0.000 0.218 26 A C 1.864 179.454 177.584 0.010 0.000 1.154 26 A CA 0.781 52.830 52.037 0.020 0.000 0.679 26 A CB -0.171 18.838 19.000 0.015 0.000 0.795 26 A HN 0.203 nan 8.150 nan 0.000 0.458 27 L N -0.506 120.729 121.223 0.020 0.000 2.607 27 L HA 0.108 4.444 4.340 -0.006 0.000 0.228 27 L C 1.180 178.047 176.870 -0.005 0.000 1.123 27 L CA -0.135 54.710 54.840 0.008 0.000 0.890 27 L CB 0.100 42.168 42.059 0.015 0.000 1.103 27 L HN 0.322 nan 8.230 nan 0.000 0.468 28 S N 0.464 116.157 115.700 -0.010 0.000 2.549 28 S HA 0.121 4.588 4.470 -0.006 0.000 0.283 28 S C -1.349 173.129 174.600 -0.203 0.000 1.320 28 S CA -1.168 56.977 58.200 -0.092 0.000 1.058 28 S CB 1.039 64.199 63.200 -0.067 0.000 0.882 28 S HN -0.057 nan 8.310 nan 0.000 0.498 29 P HA -0.116 nan 4.420 nan 0.000 0.217 29 P C 1.114 178.225 177.300 -0.316 0.000 1.148 29 P CA 1.238 64.135 63.100 -0.340 0.000 0.828 29 P CB 0.003 31.438 31.700 -0.441 0.000 0.783 30 L N -1.882 119.093 121.223 -0.412 0.000 2.291 30 L HA -0.069 4.267 4.340 -0.006 0.000 0.214 30 L C 2.253 179.051 176.870 -0.121 0.000 1.120 30 L CA 1.100 55.800 54.840 -0.234 0.000 0.799 30 L CB -0.381 41.559 42.059 -0.198 0.000 0.925 30 L HN -0.033 nan 8.230 nan 0.000 0.446 31 R N -1.432 119.003 120.500 -0.109 0.000 2.310 31 R HA 0.162 4.499 4.340 -0.006 0.000 0.199 31 R C 0.656 176.930 176.300 -0.043 0.000 0.891 31 R CA -0.025 56.042 56.100 -0.056 0.000 1.060 31 R CB -0.391 29.889 30.300 -0.033 0.000 1.188 31 R HN 0.165 nan 8.270 nan 0.000 0.607 32 N N 3.694 122.363 118.700 -0.052 0.000 2.458 32 N HA 0.052 4.788 4.740 -0.006 0.000 0.270 32 N C -1.774 173.722 175.510 -0.024 0.000 1.102 32 N CA -1.300 51.732 53.050 -0.030 0.000 0.967 32 N CB 1.887 40.356 38.487 -0.030 0.000 1.078 32 N HN -0.105 nan 8.380 nan 0.000 0.471 33 P HA -0.018 nan 4.420 nan 0.000 0.222 33 P C 0.747 178.046 177.300 -0.001 0.000 1.153 33 P CA 0.686 63.781 63.100 -0.008 0.000 0.798 33 P CB 0.246 31.944 31.700 -0.003 0.000 0.796 34 A N 0.092 122.921 122.820 0.015 0.000 1.929 34 A HA -0.058 4.258 4.320 -0.006 0.000 0.216 34 A C 2.279 179.879 177.584 0.026 0.000 1.176 34 A CA 0.840 52.897 52.037 0.033 0.000 0.628 34 A CB -1.381 17.668 19.000 0.082 0.000 0.816 34 A HN 0.077 nan 8.150 nan 0.000 0.444 35 I N -0.270 120.305 120.570 0.008 0.000 2.226 35 I HA -0.284 3.883 4.170 -0.006 0.000 0.245 35 I C 2.521 178.629 176.117 -0.016 0.000 1.100 35 I CA 1.911 63.207 61.300 -0.008 0.000 1.374 35 I CB -0.266 37.712 38.000 -0.038 0.000 1.057 35 I HN 0.393 nan 8.210 nan 0.000 0.413 36 K N 0.676 121.063 120.400 -0.023 0.000 2.057 36 K HA -0.218 4.098 4.320 -0.006 0.000 0.207 36 K C 2.367 178.961 176.600 -0.010 0.000 1.049 36 K CA 1.866 58.139 56.287 -0.023 0.000 0.931 36 K CB -0.133 32.352 32.500 -0.024 0.000 0.714 36 K HN 0.097 nan 8.250 nan 0.000 0.440 37 S N 0.414 116.111 115.700 -0.004 0.000 2.368 37 S HA -0.104 4.363 4.470 -0.006 0.000 0.225 37 S C 1.887 176.519 174.600 0.052 0.000 1.030 37 S CA 1.273 59.471 58.200 -0.003 0.000 0.999 37 S CB -0.260 62.921 63.200 -0.033 0.000 0.844 37 S HN 0.355 nan 8.310 nan 0.000 0.459 38 I N 0.830 121.448 120.570 0.081 0.000 2.179 38 I HA -0.143 4.023 4.170 -0.006 0.000 0.242 38 I C 2.273 178.444 176.117 0.091 0.000 1.088 38 I CA 1.002 62.409 61.300 0.177 0.000 1.357 38 I CB -0.408 37.666 38.000 0.124 0.000 1.051 38 I HN 0.190 nan 8.210 nan 0.000 0.409 39 V N 0.366 120.283 119.914 0.005 0.000 2.261 39 V HA -0.309 3.807 4.120 -0.006 0.000 0.246 39 V C 2.402 178.460 176.094 -0.059 0.000 1.047 39 V CA 1.880 64.150 62.300 -0.050 0.000 1.015 39 V CB -0.781 31.010 31.823 -0.053 0.000 0.642 39 V HN 0.468 nan 8.190 nan 0.000 0.446 40 Q N -0.028 119.747 119.800 -0.041 0.000 2.170 40 Q HA -0.133 4.203 4.340 -0.006 0.000 0.203 40 Q C 2.354 178.301 176.000 -0.088 0.000 0.976 40 Q CA 1.562 57.313 55.803 -0.087 0.000 0.858 40 Q CB -0.497 28.206 28.738 -0.058 0.000 0.907 40 Q HN 0.742 nan 8.270 nan 0.000 0.433 41 G N 1.030 109.863 108.800 0.055 0.000 2.402 41 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.216 41 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.216 41 G C 1.401 176.451 174.900 0.250 0.000 1.162 41 G CA 0.424 45.657 45.100 0.222 0.000 0.777 41 G HN 0.221 nan 8.290 nan 0.000 0.539 42 I N 0.282 120.873 120.570 0.035 0.000 2.394 42 I HA -0.109 4.058 4.170 -0.006 0.000 0.251 42 I C 2.729 178.791 176.117 -0.092 0.000 1.136 42 I CA 0.891 62.109 61.300 -0.137 0.000 1.425 42 I CB -0.097 37.712 38.000 -0.319 0.000 1.079 42 I HN 0.132 nan 8.210 nan 0.000 0.425 43 K N 0.928 121.230 120.400 -0.163 0.000 2.057 43 K HA -0.181 4.135 4.320 -0.006 0.000 0.207 43 K C 2.004 178.438 176.600 -0.275 0.000 1.049 43 K CA 1.416 57.572 56.287 -0.220 0.000 0.931 43 K CB -0.156 32.160 32.500 -0.306 0.000 0.714 43 K HN 0.428 nan 8.250 nan 0.000 0.440 44 R N 0.185 120.478 120.500 -0.345 0.000 2.362 44 R HA 0.112 4.448 4.340 -0.006 0.000 0.227 44 R C -0.275 176.034 176.300 0.014 0.000 0.905 44 R CA 0.141 56.056 56.100 -0.309 0.000 1.067 44 R CB 0.356 30.394 30.300 -0.435 0.000 1.078 44 R HN -0.180 nan 8.270 nan 0.000 0.516 45 T N 1.468 116.056 114.554 0.057 0.000 2.829 45 T HA 0.477 4.823 4.350 -0.006 0.000 0.282 45 T C -0.788 173.966 174.700 0.090 0.000 0.990 45 T CA -0.396 61.712 62.100 0.013 0.000 1.028 45 T CB 2.167 70.995 68.868 -0.066 0.000 0.951 45 T HN -0.058 nan 8.240 nan 0.000 0.460 46 V N 1.792 121.708 119.914 0.004 0.000 2.709 46 V HA 0.764 4.880 4.120 -0.006 0.000 0.308 46 V C -0.181 175.903 176.094 -0.018 0.000 1.062 46 V CA -1.250 61.099 62.300 0.080 0.000 0.901 46 V CB 1.913 33.780 31.823 0.074 0.000 1.003 46 V HN 1.063 nan 8.190 nan 0.000 0.425 47 A N 3.774 126.643 122.820 0.083 0.000 2.274 47 A HA 0.808 5.125 4.320 -0.006 0.000 0.309 47 A C -0.619 176.932 177.584 -0.055 0.000 1.226 47 A CA -0.450 51.597 52.037 0.017 0.000 0.853 47 A CB 1.012 20.096 19.000 0.139 0.000 1.146 47 A HN 0.743 nan 8.150 nan 0.000 0.518 48 V N 3.374 123.198 119.914 -0.149 0.000 2.384 48 V HA 0.252 4.368 4.120 -0.006 0.000 0.287 48 V C -0.038 175.948 176.094 -0.179 0.000 1.020 48 V CA -0.793 61.353 62.300 -0.257 0.000 0.850 48 V CB 1.524 32.990 31.823 -0.596 0.000 0.987 48 V HN 0.880 nan 8.190 nan 0.000 0.436 49 N N 4.568 123.191 118.700 -0.129 0.000 2.767 49 N HA 0.311 5.048 4.740 -0.006 0.000 0.238 49 N C 0.834 176.300 175.510 -0.073 0.000 1.083 49 N CA -0.137 52.868 53.050 -0.075 0.000 0.964 49 N CB 0.599 39.063 38.487 -0.039 0.000 1.252 49 N HN 0.667 nan 8.380 nan 0.000 0.512 50 L N 1.016 122.195 121.223 -0.073 0.000 2.046 50 L HA -0.127 4.210 4.340 -0.006 0.000 0.208 50 L C 2.164 179.033 176.870 -0.001 0.000 1.077 50 L CA 1.137 55.960 54.840 -0.029 0.000 0.747 50 L CB -0.181 41.882 42.059 0.007 0.000 0.896 50 L HN 0.583 nan 8.230 nan 0.000 0.432 51 E N 0.427 120.625 120.200 -0.003 0.000 2.077 51 E HA -0.203 4.143 4.350 -0.006 0.000 0.193 51 E C 2.170 178.769 176.600 -0.002 0.000 0.989 51 E CA 1.294 57.695 56.400 0.002 0.000 0.800 51 E CB -0.166 29.535 29.700 0.003 0.000 0.746 51 E HN 0.455 nan 8.360 nan 0.000 0.452 52 G N 1.289 110.085 108.800 -0.007 0.000 2.418 52 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.217 52 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.217 52 G C 1.602 176.499 174.900 -0.004 0.000 1.158 52 G CA 0.990 46.087 45.100 -0.005 0.000 0.771 52 G HN 0.265 nan 8.290 nan 0.000 0.545 53 I N 0.452 121.017 120.570 -0.008 0.000 2.163 53 I HA -0.189 3.977 4.170 -0.006 0.000 0.243 53 I C 2.660 178.776 176.117 -0.001 0.000 1.085 53 I CA 1.674 62.974 61.300 0.000 0.000 1.347 53 I CB -0.265 37.740 38.000 0.007 0.000 1.044 53 I HN 0.302 nan 8.210 nan 0.000 0.408 54 E N 1.141 121.340 120.200 -0.002 0.000 2.058 54 E HA -0.266 4.080 4.350 -0.006 0.000 0.194 54 E C 1.943 178.530 176.600 -0.022 0.000 0.997 54 E CA 1.629 58.019 56.400 -0.018 0.000 0.801 54 E CB 0.040 29.735 29.700 -0.009 0.000 0.746 54 E HN 0.426 nan 8.360 nan 0.000 0.450 55 N N 0.372 119.066 118.700 -0.011 0.000 2.188 55 N HA -0.123 4.614 4.740 -0.006 0.000 0.184 55 N C 1.616 177.121 175.510 -0.008 0.000 1.018 55 N CA 1.230 54.275 53.050 -0.010 0.000 0.858 55 N CB -0.502 37.983 38.487 -0.004 0.000 0.989 55 N HN 0.261 nan 8.380 nan 0.000 0.426 56 A N 1.308 124.126 122.820 -0.004 0.000 1.883 56 A HA -0.093 4.224 4.320 -0.006 0.000 0.217 56 A C 2.379 179.960 177.584 -0.005 0.000 1.186 56 A CA 1.052 53.089 52.037 -0.000 0.000 0.624 56 A CB -0.831 18.173 19.000 0.006 0.000 0.822 56 A HN 0.222 nan 8.150 nan 0.000 0.444 57 L N -0.894 120.321 121.223 -0.014 0.000 2.046 57 L HA -0.196 4.141 4.340 -0.006 0.000 0.208 57 L C 2.556 179.408 176.870 -0.030 0.000 1.077 57 L CA 1.767 56.593 54.840 -0.024 0.000 0.747 57 L CB -0.373 41.660 42.059 -0.043 0.000 0.896 57 L HN 0.343 nan 8.230 nan 0.000 0.432 58 K N -0.757 119.622 120.400 -0.034 0.000 2.283 58 K HA -0.102 4.214 4.320 -0.006 0.000 0.202 58 K C 1.827 178.415 176.600 -0.021 0.000 1.048 58 K CA 1.695 57.962 56.287 -0.034 0.000 0.948 58 K CB -0.069 32.410 32.500 -0.035 0.000 0.742 58 K HN 0.465 nan 8.250 nan 0.000 0.458 59 T N -3.340 111.206 114.554 -0.013 0.000 3.023 59 T HA 0.349 4.695 4.350 -0.006 0.000 0.253 59 T C 0.921 175.619 174.700 -0.003 0.000 1.038 59 T CA 0.266 62.362 62.100 -0.007 0.000 0.962 59 T CB 0.524 69.390 68.868 -0.004 0.000 1.018 59 T HN 0.114 nan 8.240 nan 0.000 0.521 60 A N 1.055 123.873 122.820 -0.003 0.000 2.826 60 A HA -0.199 4.117 4.320 -0.006 0.000 0.274 60 A C 0.343 177.931 177.584 0.006 0.000 1.443 60 A CA 1.122 53.160 52.037 0.002 0.000 0.833 60 A CB -2.552 16.449 19.000 0.003 0.000 1.023 60 A HN 0.662 nan 8.150 nan 0.000 0.600 61 K N 0.275 120.679 120.400 0.006 0.000 2.206 61 K HA 0.458 4.775 4.320 -0.006 0.000 0.268 61 K C -0.017 176.592 176.600 0.015 0.000 1.111 61 K CA 0.364 56.657 56.287 0.010 0.000 0.955 61 K CB 0.923 33.428 32.500 0.009 0.000 1.406 61 K HN 0.854 nan 8.250 nan 0.000 0.427 62 V N -1.797 118.128 119.914 0.018 0.000 2.962 62 V HA 0.863 4.979 4.120 -0.006 0.000 0.313 62 V C 0.608 176.719 176.094 0.030 0.000 1.099 62 V CA -0.341 61.974 62.300 0.025 0.000 0.971 62 V CB 1.542 33.380 31.823 0.025 0.000 1.028 62 V HN 0.766 nan 8.190 nan 0.000 0.430 63 G N 0.340 109.163 108.800 0.039 0.000 2.141 63 G HA2 0.416 4.373 3.960 -0.006 0.000 0.231 63 G HA3 0.416 4.373 3.960 -0.006 0.000 0.231 63 G C 1.259 176.183 174.900 0.040 0.000 0.984 63 G CA 0.284 45.410 45.100 0.044 0.000 0.660 63 G HN 3.086 nan 8.290 nan 0.000 0.525 64 G N -1.531 107.291 108.800 0.038 0.000 2.354 64 G HA2 0.434 4.391 3.960 -0.006 0.000 0.582 64 G HA3 0.434 4.391 3.960 -0.006 0.000 0.582 64 G C -2.904 172.012 174.900 0.027 0.000 1.316 64 G CA -0.092 45.028 45.100 0.034 0.000 0.995 64 G HN 0.666 nan 8.290 nan 0.000 0.573 65 P HA 0.401 nan 4.420 nan 0.000 0.263 65 P C 0.819 178.130 177.300 0.018 0.000 1.195 65 P CA 1.966 65.079 63.100 0.022 0.000 0.762 65 P CB 0.998 32.711 31.700 0.022 0.000 0.799 66 A N 1.602 124.432 122.820 0.017 0.000 2.945 66 A HA -0.244 4.072 4.320 -0.006 0.000 0.263 66 A C 0.703 178.295 177.584 0.013 0.000 1.293 66 A CA 0.924 52.970 52.037 0.014 0.000 0.944 66 A CB -2.428 16.580 19.000 0.013 0.000 1.093 66 A HN 0.559 nan 8.150 nan 0.000 0.786 67 C N -0.134 119.175 119.300 0.015 0.000 2.539 67 C HA 0.698 5.155 4.460 -0.006 0.000 0.392 67 C C 0.582 175.580 174.990 0.013 0.000 1.269 67 C CA 0.343 59.370 59.018 0.015 0.000 2.250 67 C CB 0.992 28.743 27.740 0.018 0.000 2.584 67 C HN 0.738 nan 8.230 nan 0.000 0.589 68 K N 1.959 122.366 120.400 0.011 0.000 2.572 68 K HA 0.550 4.866 4.320 -0.006 0.000 0.263 68 K C -1.924 174.682 176.600 0.009 0.000 0.932 68 K CA -0.477 55.816 56.287 0.010 0.000 0.838 68 K CB 1.028 33.533 32.500 0.008 0.000 1.366 68 K HN 0.706 nan 8.250 nan 0.000 0.425 69 I N 5.166 125.741 120.570 0.009 0.000 2.405 69 I HA 0.266 4.433 4.170 -0.006 0.000 0.280 69 I C 0.192 176.312 176.117 0.006 0.000 1.027 69 I CA -0.718 60.587 61.300 0.009 0.000 1.161 69 I CB 1.357 39.364 38.000 0.011 0.000 1.300 69 I HN 0.507 nan 8.210 nan 0.000 0.463 70 M N 4.411 124.014 119.600 0.005 0.000 2.251 70 M HA 0.117 4.594 4.480 -0.006 0.000 0.343 70 M C 1.385 177.687 176.300 0.003 0.000 1.245 70 M CA 1.088 56.390 55.300 0.003 0.000 1.061 70 M CB 0.220 32.822 32.600 0.002 0.000 1.723 70 M HN 0.969 nan 8.290 nan 0.000 0.449 71 G N 2.060 110.861 108.800 0.001 0.000 2.195 71 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.246 71 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.246 71 G C 0.784 175.686 174.900 0.003 0.000 0.984 71 G CA -0.288 44.813 45.100 0.001 0.000 0.633 71 G HN 0.633 nan 8.290 nan 0.000 0.525 72 R N 0.630 121.133 120.500 0.005 0.000 2.393 72 R HA 0.241 4.577 4.340 -0.006 0.000 0.244 72 R C 0.366 176.668 176.300 0.003 0.000 0.920 72 R CA 0.073 56.178 56.100 0.008 0.000 1.076 72 R CB 0.196 30.503 30.300 0.012 0.000 1.119 72 R HN 0.558 nan 8.270 nan 0.000 0.524 73 E N 0.931 121.130 120.200 -0.002 0.000 2.442 73 E HA 0.110 4.456 4.350 -0.006 0.000 0.262 73 E C -0.371 176.219 176.600 -0.016 0.000 1.004 73 E CA 0.591 56.985 56.400 -0.010 0.000 0.928 73 E CB 0.526 30.219 29.700 -0.012 0.000 0.937 73 E HN 0.016 nan 8.360 nan 0.000 0.446 74 L N 2.277 123.481 121.223 -0.031 0.000 2.439 74 L HA 0.277 4.614 4.340 -0.006 0.000 0.270 74 L C -0.752 176.067 176.870 -0.085 0.000 0.972 74 L CA -0.895 53.915 54.840 -0.051 0.000 0.836 74 L CB 1.878 43.906 42.059 -0.053 0.000 1.255 74 L HN 0.429 nan 8.230 nan 0.000 0.404 75 D N 4.718 125.062 120.400 -0.093 0.000 2.522 75 D HA 0.373 5.010 4.640 -0.006 0.000 0.218 75 D C -0.876 175.308 176.300 -0.192 0.000 1.149 75 D CA 0.069 54.005 54.000 -0.107 0.000 0.981 75 D CB 0.217 40.978 40.800 -0.065 0.000 1.041 75 D HN 0.279 nan 8.370 nan 0.000 0.518 76 L N 2.253 123.298 121.223 -0.297 0.000 2.313 76 L HA 0.316 4.652 4.340 -0.006 0.000 0.283 76 L C 0.260 176.877 176.870 -0.422 0.000 1.013 76 L CA -0.996 53.473 54.840 -0.619 0.000 0.816 76 L CB 1.817 43.347 42.059 -0.881 0.000 1.236 76 L HN 0.103 nan 8.230 nan 0.000 0.419 77 D N 3.389 123.619 120.400 -0.283 0.000 2.688 77 D HA 0.148 4.784 4.640 -0.006 0.000 0.228 77 D C 1.033 177.450 176.300 0.195 0.000 1.116 77 D CA 0.096 54.107 54.000 0.017 0.000 1.023 77 D CB 0.250 41.118 40.800 0.112 0.000 1.100 77 D HN 0.426 nan 8.370 nan 0.000 0.487 78 I N 0.641 121.277 120.570 0.110 0.000 2.202 78 I HA -0.252 3.915 4.170 -0.006 0.000 0.242 78 I C 2.255 178.478 176.117 0.177 0.000 1.091 78 I CA 0.574 62.015 61.300 0.235 0.000 1.368 78 I CB 0.059 38.145 38.000 0.144 0.000 1.058 78 I HN 0.175 nan 8.210 nan 0.000 0.410 79 V N 0.943 120.920 119.914 0.105 0.000 2.407 79 V HA -0.208 3.909 4.120 -0.006 0.000 0.248 79 V C 2.526 178.669 176.094 0.082 0.000 1.055 79 V CA 2.108 64.456 62.300 0.080 0.000 1.049 79 V CB -1.358 30.494 31.823 0.049 0.000 0.662 79 V HN 0.593 nan 8.190 nan 0.000 0.455 80 G N -0.097 108.757 108.800 0.091 0.000 2.470 80 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.220 80 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.220 80 G C 1.060 176.011 174.900 0.084 0.000 1.121 80 G CA 0.597 45.745 45.100 0.081 0.000 0.766 80 G HN 0.552 nan 8.290 nan 0.000 0.553 81 N N 0.404 119.176 118.700 0.120 0.000 2.389 81 N HA 0.275 5.011 4.740 -0.006 0.000 0.260 81 N C 1.736 177.284 175.510 0.063 0.000 1.191 81 N CA 0.418 53.511 53.050 0.072 0.000 0.885 81 N CB 1.037 39.553 38.487 0.048 0.000 1.162 81 N HN 0.242 nan 8.380 nan 0.000 0.512 82 A N 0.735 123.602 122.820 0.078 0.000 1.930 82 A HA -0.163 4.153 4.320 -0.006 0.000 0.217 82 A C 2.168 179.790 177.584 0.064 0.000 1.175 82 A CA 1.310 53.402 52.037 0.091 0.000 0.627 82 A CB -0.133 18.918 19.000 0.085 0.000 0.815 82 A HN 0.176 nan 8.150 nan 0.000 0.443 83 E N 0.272 120.492 120.200 0.034 0.000 2.051 83 E HA -0.143 4.203 4.350 -0.006 0.000 0.192 83 E C 2.238 178.833 176.600 -0.008 0.000 0.991 83 E CA 1.607 58.017 56.400 0.015 0.000 0.799 83 E CB -0.535 29.168 29.700 0.005 0.000 0.748 83 E HN 0.450 nan 8.360 nan 0.000 0.449 84 S N -0.769 114.915 115.700 -0.027 0.000 2.356 84 S HA -0.095 4.371 4.470 -0.006 0.000 0.223 84 S C 2.034 176.588 174.600 -0.078 0.000 1.032 84 S CA 1.336 59.499 58.200 -0.062 0.000 1.005 84 S CB -0.387 62.758 63.200 -0.091 0.000 0.867 84 S HN 0.364 nan 8.310 nan 0.000 0.449 85 I N 1.532 122.070 120.570 -0.055 0.000 2.179 85 I HA -0.164 4.002 4.170 -0.006 0.000 0.242 85 I C 2.788 178.830 176.117 -0.125 0.000 1.088 85 I CA 1.177 62.439 61.300 -0.062 0.000 1.357 85 I CB -0.509 37.527 38.000 0.060 0.000 1.051 85 I HN 0.382 nan 8.210 nan 0.000 0.409 86 A N 0.646 123.456 122.820 -0.017 0.000 1.933 86 A HA -0.142 4.175 4.320 -0.006 0.000 0.218 86 A C 2.534 180.051 177.584 -0.112 0.000 1.175 86 A CA 1.776 53.796 52.037 -0.029 0.000 0.628 86 A CB -0.791 18.280 19.000 0.119 0.000 0.814 86 A HN 0.433 nan 8.150 nan 0.000 0.444 87 A N -0.072 122.700 122.820 -0.080 0.000 1.902 87 A HA 0.159 4.475 4.320 -0.006 0.000 0.217 87 A C 2.513 180.025 177.584 -0.120 0.000 1.181 87 A CA 2.094 54.082 52.037 -0.081 0.000 0.623 87 A CB -1.031 17.933 19.000 -0.059 0.000 0.818 87 A HN 1.047 nan 8.150 nan 0.000 0.443 88 A N -0.173 122.560 122.820 -0.146 0.000 1.902 88 A HA 0.160 4.476 4.320 -0.006 0.000 0.217 88 A C 2.503 179.957 177.584 -0.217 0.000 1.181 88 A CA 2.118 54.061 52.037 -0.158 0.000 0.623 88 A CB -0.997 17.911 19.000 -0.152 0.000 0.818 88 A HN 1.047 nan 8.150 nan 0.000 0.443 89 A N -0.254 122.350 122.820 -0.361 0.000 1.902 89 A HA -0.162 4.154 4.320 -0.006 0.000 0.217 89 A C 2.133 179.544 177.584 -0.288 0.000 1.181 89 A CA 1.961 53.695 52.037 -0.505 0.000 0.623 89 A CB -0.469 17.770 19.000 -1.268 0.000 0.818 89 A HN 0.544 nan 8.150 nan 0.000 0.443 90 K N -0.193 120.085 120.400 -0.203 0.000 2.103 90 K HA -0.225 4.091 4.320 -0.006 0.000 0.207 90 K C 1.993 178.545 176.600 -0.080 0.000 1.048 90 K CA 1.738 57.966 56.287 -0.098 0.000 0.930 90 K CB -0.144 32.320 32.500 -0.060 0.000 0.716 90 K HN 0.627 nan 8.250 nan 0.000 0.444 91 E N 0.165 120.311 120.200 -0.091 0.000 2.110 91 E HA -0.191 4.155 4.350 -0.006 0.000 0.193 91 E C 1.882 178.442 176.600 -0.066 0.000 0.988 91 E CA 1.391 57.749 56.400 -0.070 0.000 0.804 91 E CB 0.032 29.689 29.700 -0.072 0.000 0.745 91 E HN 0.349 nan 8.360 nan 0.000 0.458 92 M N -0.231 119.319 119.600 -0.084 0.000 2.236 92 M HA -0.012 4.464 4.480 -0.006 0.000 0.266 92 M C 2.101 178.369 176.300 -0.053 0.000 1.070 92 M CA 0.879 56.138 55.300 -0.070 0.000 1.137 92 M CB 0.072 32.621 32.600 -0.085 0.000 1.378 92 M HN 0.179 nan 8.290 nan 0.000 0.426 93 I N 0.206 120.746 120.570 -0.050 0.000 2.286 93 I HA -0.196 3.970 4.170 -0.006 0.000 0.245 93 I C 1.541 177.652 176.117 -0.009 0.000 1.104 93 I CA 0.484 61.774 61.300 -0.017 0.000 1.397 93 I CB -0.377 37.628 38.000 0.008 0.000 1.072 93 I HN 0.378 nan 8.210 nan 0.000 0.417 94 Q N 0.859 120.649 119.800 -0.015 0.000 2.454 94 Q HA 0.067 4.403 4.340 -0.006 0.000 0.247 94 Q C 0.677 176.668 176.000 -0.014 0.000 1.028 94 Q CA -0.093 55.705 55.803 -0.008 0.000 0.910 94 Q CB 1.361 30.092 28.738 -0.013 0.000 1.276 94 Q HN 0.033 nan 8.270 nan 0.000 0.489 95 V N 0.952 120.862 119.914 -0.008 0.000 2.436 95 V HA 0.023 4.139 4.120 -0.006 0.000 0.240 95 V C 1.008 177.095 176.094 -0.012 0.000 1.040 95 V CA 1.613 63.906 62.300 -0.012 0.000 1.052 95 V CB 0.284 32.102 31.823 -0.008 0.000 0.707 95 V HN 1.053 nan 8.190 nan 0.000 0.469 96 T N -2.085 112.463 114.554 -0.009 0.000 2.901 96 T HA 0.468 4.814 4.350 -0.006 0.000 0.293 96 T C -0.608 174.086 174.700 -0.011 0.000 1.084 96 T CA -0.759 61.335 62.100 -0.010 0.000 1.008 96 T CB 2.085 70.948 68.868 -0.008 0.000 1.170 96 T HN 0.209 nan 8.240 nan 0.000 0.509 97 E N 1.209 121.401 120.200 -0.013 0.000 2.413 97 E HA 0.030 4.376 4.350 -0.006 0.000 0.263 97 E C -0.064 176.529 176.600 -0.012 0.000 1.015 97 E CA 0.223 56.614 56.400 -0.015 0.000 0.916 97 E CB 0.188 29.879 29.700 -0.016 0.000 0.947 97 E HN 0.801 nan 8.360 nan 0.000 0.440 98 D N 1.292 121.684 120.400 -0.013 0.000 3.012 98 D HA -0.154 4.483 4.640 -0.006 0.000 0.222 98 D C 0.174 176.468 176.300 -0.009 0.000 1.167 98 D CA 1.433 55.426 54.000 -0.012 0.000 0.854 98 D CB -0.522 40.271 40.800 -0.012 0.000 1.107 98 D HN 0.611 nan 8.370 nan 0.000 0.421 99 D N 0.520 120.916 120.400 -0.006 0.000 2.348 99 D HA 0.067 4.703 4.640 -0.006 0.000 0.272 99 D C 1.053 177.352 176.300 -0.001 0.000 1.237 99 D CA 0.092 54.092 54.000 -0.000 0.000 1.042 99 D CB 0.131 40.934 40.800 0.006 0.000 1.117 99 D HN 0.040 nan 8.370 nan 0.000 0.548 100 D N -2.112 118.292 120.400 0.007 0.000 2.336 100 D HA 0.015 4.652 4.640 -0.006 0.000 0.228 100 D C -0.222 176.083 176.300 0.008 0.000 1.120 100 D CA -0.352 53.648 54.000 0.001 0.000 0.839 100 D CB -1.093 39.708 40.800 0.001 0.000 0.932 100 D HN 0.175 nan 8.370 nan 0.000 0.509 101 T N 1.609 116.172 114.554 0.015 0.000 2.902 101 T HA 0.106 4.452 4.350 -0.006 0.000 0.301 101 T C 0.098 174.799 174.700 0.002 0.000 1.012 101 T CA -0.024 62.087 62.100 0.019 0.000 1.151 101 T CB 0.363 69.241 68.868 0.017 0.000 0.946 101 T HN 0.145 nan 8.240 nan 0.000 0.542 102 N N 2.010 120.710 118.700 0.000 0.000 2.296 102 N HA 0.532 5.268 4.740 -0.006 0.000 0.294 102 N C -1.360 174.153 175.510 0.006 0.000 1.033 102 N CA -0.483 52.559 53.050 -0.013 0.000 0.839 102 N CB 2.378 40.839 38.487 -0.043 0.000 1.395 102 N HN 0.270 nan 8.380 nan 0.000 0.479 103 V N 1.801 121.723 119.914 0.013 0.000 2.524 103 V HA 0.360 4.477 4.120 -0.006 0.000 0.297 103 V C -0.590 175.522 176.094 0.029 0.000 1.035 103 V CA -0.630 61.698 62.300 0.048 0.000 0.867 103 V CB 1.945 33.817 31.823 0.082 0.000 1.004 103 V HN 0.556 nan 8.190 nan 0.000 0.426 104 E N 4.748 124.960 120.200 0.019 0.000 2.218 104 E HA 0.540 4.886 4.350 -0.006 0.000 0.263 104 E C -1.128 175.478 176.600 0.011 0.000 0.879 104 E CA -0.677 55.724 56.400 0.003 0.000 0.762 104 E CB 2.659 32.344 29.700 -0.026 0.000 1.166 104 E HN 0.524 nan 8.360 nan 0.000 0.415 105 L N 3.883 125.118 121.223 0.020 0.000 2.417 105 L HA 0.398 4.735 4.340 -0.006 0.000 0.268 105 L C -0.273 176.600 176.870 0.005 0.000 1.158 105 L CA -0.110 54.742 54.840 0.020 0.000 0.819 105 L CB 0.296 42.374 42.059 0.031 0.000 1.112 105 L HN 0.360 nan 8.230 nan 0.000 0.458 106 L N 1.047 122.271 121.223 0.001 0.000 2.350 106 L HA 0.553 4.890 4.340 -0.006 0.000 0.260 106 L C 0.695 177.567 176.870 0.003 0.000 1.015 106 L CA -0.728 54.111 54.840 -0.002 0.000 0.821 106 L CB 1.847 43.901 42.059 -0.008 0.000 1.370 106 L HN 0.768 nan 8.230 nan 0.000 0.416 107 G N 0.663 109.466 108.800 0.004 0.000 2.295 107 G HA2 -0.028 3.929 3.960 -0.006 0.000 0.287 107 G HA3 -0.028 3.929 3.960 -0.006 0.000 0.287 107 G C 0.863 175.769 174.900 0.010 0.000 1.055 107 G CA 0.694 45.798 45.100 0.007 0.000 0.922 107 G HN 1.573 nan 8.290 nan 0.000 0.503 108 G N -1.481 107.326 108.800 0.011 0.000 2.179 108 G HA2 0.274 4.231 3.960 -0.006 0.000 0.257 108 G HA3 0.274 4.231 3.960 -0.006 0.000 0.257 108 G C 1.863 176.775 174.900 0.020 0.000 1.010 108 G CA 0.883 45.992 45.100 0.014 0.000 0.736 108 G HN 2.709 nan 8.290 nan 0.000 0.513 109 G N -1.203 107.610 108.800 0.021 0.000 2.176 109 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.232 109 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.232 109 G C 1.062 175.979 174.900 0.028 0.000 0.986 109 G CA 1.185 46.304 45.100 0.031 0.000 0.643 109 G HN 0.881 nan 8.290 nan 0.000 0.522 110 K N -0.700 119.710 120.400 0.017 0.000 2.217 110 K HA 0.112 4.429 4.320 -0.006 0.000 0.202 110 K C 1.372 177.969 176.600 -0.006 0.000 1.051 110 K CA 0.764 57.056 56.287 0.009 0.000 0.952 110 K CB 0.076 32.581 32.500 0.007 0.000 0.736 110 K HN 0.287 nan 8.250 nan 0.000 0.453 111 R N -1.023 119.471 120.500 -0.010 0.000 2.867 111 R HA 0.553 4.889 4.340 -0.006 0.000 0.268 111 R C -1.742 174.536 176.300 -0.037 0.000 1.014 111 R CA -0.547 55.534 56.100 -0.032 0.000 0.946 111 R CB 2.124 32.411 30.300 -0.022 0.000 1.208 111 R HN 0.054 nan 8.270 nan 0.000 0.477 112 A N 1.586 124.361 122.820 -0.074 0.000 2.422 112 A HA 0.569 4.886 4.320 -0.006 0.000 0.302 112 A C -1.589 175.949 177.584 -0.076 0.000 1.041 112 A CA -0.695 51.310 52.037 -0.054 0.000 0.708 112 A CB 1.231 20.210 19.000 -0.035 0.000 1.257 112 A HN 0.669 nan 8.150 nan 0.000 0.414 113 L N 3.049 124.236 121.223 -0.059 0.000 2.276 113 L HA 0.733 5.069 4.340 -0.006 0.000 0.286 113 L C -1.276 175.561 176.870 -0.055 0.000 1.061 113 L CA -0.409 54.373 54.840 -0.097 0.000 0.807 113 L CB 1.033 43.021 42.059 -0.117 0.000 1.177 113 L HN 0.443 nan 8.230 nan 0.000 0.429 114 V N 5.021 124.899 119.914 -0.061 0.000 2.540 114 V HA 0.417 4.534 4.120 -0.006 0.000 0.302 114 V C -0.623 175.462 176.094 -0.015 0.000 1.035 114 V CA -0.537 61.770 62.300 0.011 0.000 0.873 114 V CB 1.759 33.635 31.823 0.088 0.000 0.992 114 V HN 0.768 nan 8.190 nan 0.000 0.428 115 Q N 3.246 123.048 119.800 0.004 0.000 2.339 115 Q HA 0.516 4.853 4.340 -0.006 0.000 0.268 115 Q C -0.988 175.057 176.000 0.075 0.000 1.027 115 Q CA -0.614 55.197 55.803 0.014 0.000 0.759 115 Q CB 2.598 31.314 28.738 -0.037 0.000 1.244 115 Q HN 0.594 nan 8.270 nan 0.000 0.464 116 V N 4.940 124.946 119.914 0.154 0.000 2.637 116 V HA 0.153 4.270 4.120 -0.006 0.000 0.296 116 V C -1.751 174.513 176.094 0.284 0.000 1.046 116 V CA -1.273 61.168 62.300 0.234 0.000 1.066 116 V CB 0.413 32.452 31.823 0.359 0.000 0.968 116 V HN 0.632 nan 8.190 nan 0.000 0.483 117 P HA 0.077 nan 4.420 nan 0.000 0.266 117 P C 0.648 178.115 177.300 0.278 0.000 1.195 117 P CA 0.147 63.342 63.100 0.158 0.000 0.768 117 P CB 0.717 32.465 31.700 0.080 0.000 0.838 118 S N 2.554 118.384 115.700 0.217 0.000 2.383 118 S HA -0.177 4.289 4.470 -0.006 0.000 0.229 118 S C 2.057 176.801 174.600 0.240 0.000 1.030 118 S CA 1.652 60.008 58.200 0.259 0.000 1.002 118 S CB -0.831 62.440 63.200 0.118 0.000 0.829 118 S HN 0.672 nan 8.310 nan 0.000 0.467 119 A N 1.835 124.731 122.820 0.126 0.000 1.978 119 A HA -0.156 4.160 4.320 -0.006 0.000 0.220 119 A C 2.131 179.728 177.584 0.022 0.000 1.170 119 A CA 1.341 53.418 52.037 0.066 0.000 0.636 119 A CB -0.458 18.560 19.000 0.031 0.000 0.810 119 A HN 0.439 nan 8.150 nan 0.000 0.448 120 R N -1.774 118.707 120.500 -0.031 0.000 2.115 120 R HA -0.081 4.255 4.340 -0.006 0.000 0.230 120 R C 1.536 177.626 176.300 -0.351 0.000 1.111 120 R CA 1.583 57.539 56.100 -0.239 0.000 0.976 120 R CB -0.374 29.691 30.300 -0.393 0.000 0.870 120 R HN 0.619 nan 8.270 nan 0.000 0.445 121 F N 0.610 120.578 119.950 0.031 0.000 2.512 121 F HA -0.022 4.501 4.527 -0.006 0.000 0.296 121 F C 1.683 177.502 175.800 0.033 0.000 1.110 121 F CA 0.544 58.568 58.000 0.040 0.000 1.446 121 F CB 0.029 39.062 39.000 0.055 0.000 1.092 121 F HN -0.103 nan 8.300 nan 0.000 0.554 122 D N -0.462 120.030 120.400 0.153 0.000 2.310 122 D HA -0.083 4.554 4.640 -0.006 0.000 0.212 122 D C 1.701 178.031 176.300 0.050 0.000 0.965 122 D CA 0.890 54.947 54.000 0.094 0.000 0.879 122 D CB 0.123 40.965 40.800 0.070 0.000 0.921 122 D HN 0.174 nan 8.370 nan 0.000 0.510 123 V N -0.255 119.669 119.914 0.017 0.000 2.988 123 V HA 0.494 4.610 4.120 -0.006 0.000 0.356 123 V C -0.281 175.800 176.094 -0.022 0.000 1.380 123 V CA -0.157 62.140 62.300 -0.004 0.000 1.184 123 V CB 0.037 31.850 31.823 -0.017 0.000 1.204 123 V HN 0.059 nan 8.190 nan 0.000 0.530 124 A N -0.396 122.419 122.820 -0.009 0.000 2.356 124 A HA 0.869 5.185 4.320 -0.006 0.000 0.323 124 A C 1.090 178.694 177.584 0.033 0.000 1.119 124 A CA 0.196 52.223 52.037 -0.017 0.000 0.790 124 A CB 1.830 20.791 19.000 -0.065 0.000 1.273 124 A HN 0.619 nan 8.150 nan 0.000 0.452 125 A N 0.619 123.450 122.820 0.018 0.000 1.929 125 A HA 0.285 4.601 4.320 -0.006 0.000 0.216 125 A C 1.005 178.626 177.584 0.062 0.000 1.176 125 A CA 2.052 54.108 52.037 0.032 0.000 0.628 125 A CB -0.338 18.668 19.000 0.009 0.000 0.816 125 A HN 0.977 nan 8.150 nan 0.000 0.444 126 E N -3.088 117.145 120.200 0.055 0.000 2.623 126 E HA 0.463 4.810 4.350 -0.006 0.000 0.146 126 E C 0.210 176.928 176.600 0.197 0.000 0.887 126 E CA -0.008 56.436 56.400 0.074 0.000 0.843 126 E CB -0.131 29.501 29.700 -0.112 0.000 2.109 126 E HN 0.357 nan 8.360 nan 0.000 0.407 127 Y N -2.038 118.381 120.300 0.199 0.000 2.563 127 Y HA 0.573 5.119 4.550 -0.006 0.000 0.250 127 Y C 1.210 177.291 175.900 0.302 0.000 1.126 127 Y CA -0.252 58.035 58.100 0.312 0.000 1.231 127 Y CB 0.291 38.845 38.460 0.158 0.000 1.288 127 Y HN 0.208 nan 8.280 nan 0.000 0.537 128 S N 1.005 116.645 115.700 -0.099 0.000 2.474 128 S HA -0.039 4.427 4.470 -0.006 0.000 0.235 128 S C 2.201 176.842 174.600 0.068 0.000 0.997 128 S CA 0.910 59.107 58.200 -0.005 0.000 0.949 128 S CB -0.280 62.846 63.200 -0.123 0.000 0.766 128 S HN 0.679 nan 8.310 nan 0.000 0.517 129 A N 1.735 124.575 122.820 0.033 0.000 2.032 129 A HA -0.010 4.306 4.320 -0.006 0.000 0.221 129 A C 2.292 179.915 177.584 0.066 0.000 1.165 129 A CA 1.640 53.635 52.037 -0.071 0.000 0.645 129 A CB -0.940 17.826 19.000 -0.390 0.000 0.807 129 A HN 0.527 nan 8.150 nan 0.000 0.453 130 A N 0.547 123.567 122.820 0.333 0.000 1.835 130 A HA -0.071 4.246 4.320 -0.006 0.000 0.215 130 A C 0.491 178.181 177.584 0.177 0.000 1.199 130 A CA 1.760 54.020 52.037 0.371 0.000 0.615 130 A CB -1.586 17.677 19.000 0.438 0.000 0.838 130 A HN 0.502 nan 8.150 nan 0.000 0.444 131 P HA -0.099 nan 4.420 nan 0.000 0.217 131 P C 1.577 178.821 177.300 -0.093 0.000 1.150 131 P CA 0.989 64.086 63.100 -0.005 0.000 0.832 131 P CB -0.170 31.513 31.700 -0.029 0.000 0.787 132 L N -0.856 120.325 121.223 -0.069 0.000 2.044 132 L HA -0.091 4.246 4.340 -0.006 0.000 0.205 132 L C 2.758 179.607 176.870 -0.036 0.000 1.075 132 L CA 1.104 55.890 54.840 -0.090 0.000 0.747 132 L CB -1.121 40.904 42.059 -0.058 0.000 0.903 132 L HN -0.190 nan 8.230 nan 0.000 0.435 133 V N -0.495 119.412 119.914 -0.011 0.000 2.343 133 V HA -0.273 3.843 4.120 -0.006 0.000 0.247 133 V C 2.576 178.696 176.094 0.044 0.000 1.051 133 V CA 2.323 64.624 62.300 0.001 0.000 1.036 133 V CB -0.722 31.092 31.823 -0.014 0.000 0.654 133 V HN 0.472 nan 8.190 nan 0.000 0.451 134 T N 0.406 115.007 114.554 0.079 0.000 2.708 134 T HA -0.181 4.165 4.350 -0.006 0.000 0.266 134 T C 2.082 176.900 174.700 0.196 0.000 1.037 134 T CA 1.727 63.926 62.100 0.166 0.000 1.146 134 T CB -0.472 68.478 68.868 0.137 0.000 0.865 134 T HN 0.573 nan 8.240 nan 0.000 0.435 135 A N 0.814 123.671 122.820 0.062 0.000 1.865 135 A HA -0.161 4.155 4.320 -0.006 0.000 0.217 135 A C 2.541 180.174 177.584 0.081 0.000 1.191 135 A CA 2.418 54.478 52.037 0.039 0.000 0.623 135 A CB -1.383 17.564 19.000 -0.088 0.000 0.826 135 A HN 0.471 nan 8.150 nan 0.000 0.444 136 T N -0.787 113.792 114.554 0.041 0.000 2.867 136 T HA 0.051 4.398 4.350 -0.006 0.000 0.268 136 T C 1.966 176.683 174.700 0.030 0.000 1.057 136 T CA 1.761 63.881 62.100 0.033 0.000 1.136 136 T CB -0.452 68.423 68.868 0.012 0.000 0.874 136 T HN 0.547 nan 8.240 nan 0.000 0.466 137 A N 0.178 123.014 122.820 0.027 0.000 1.877 137 A HA 0.050 4.367 4.320 -0.006 0.000 0.216 137 A C 1.975 179.490 177.584 -0.115 0.000 1.186 137 A CA 1.425 53.427 52.037 -0.058 0.000 0.620 137 A CB -1.043 17.907 19.000 -0.085 0.000 0.822 137 A HN 0.572 nan 8.150 nan 0.000 0.443 138 F N -0.286 119.661 119.950 -0.005 0.000 2.186 138 F HA -0.124 4.399 4.527 -0.006 0.000 0.299 138 F C 2.456 178.266 175.800 0.017 0.000 1.090 138 F CA 1.418 59.422 58.000 0.006 0.000 1.307 138 F CB -0.448 38.555 39.000 0.006 0.000 1.019 138 F HN 0.021 nan 8.300 nan 0.000 0.489 139 V N -0.075 119.937 119.914 0.163 0.000 2.255 139 V HA -0.355 3.761 4.120 -0.006 0.000 0.247 139 V C 2.256 178.386 176.094 0.060 0.000 1.051 139 V CA 2.133 64.493 62.300 0.101 0.000 1.018 139 V CB -0.809 31.057 31.823 0.071 0.000 0.641 139 V HN 0.361 nan 8.190 nan 0.000 0.445 140 Q N -0.420 119.393 119.800 0.022 0.000 2.084 140 Q HA -0.180 4.156 4.340 -0.006 0.000 0.202 140 Q C 2.390 178.376 176.000 -0.024 0.000 0.978 140 Q CA 1.748 57.547 55.803 -0.006 0.000 0.844 140 Q CB -0.418 28.303 28.738 -0.028 0.000 0.898 140 Q HN 0.691 nan 8.270 nan 0.000 0.426 141 A N 0.781 123.565 122.820 -0.060 0.000 1.930 141 A HA -0.154 4.162 4.320 -0.006 0.000 0.217 141 A C 2.019 179.590 177.584 -0.021 0.000 1.175 141 A CA 1.060 53.041 52.037 -0.094 0.000 0.627 141 A CB -0.518 18.352 19.000 -0.218 0.000 0.815 141 A HN 0.288 nan 8.150 nan 0.000 0.443 142 I N -0.472 120.143 120.570 0.075 0.000 2.252 142 I HA -0.229 3.937 4.170 -0.006 0.000 0.245 142 I C 2.265 178.513 176.117 0.218 0.000 1.102 142 I CA 1.157 62.579 61.300 0.204 0.000 1.385 142 I CB -0.289 37.856 38.000 0.242 0.000 1.064 142 I HN 0.287 nan 8.210 nan 0.000 0.414 143 I N 1.009 121.653 120.570 0.124 0.000 2.163 143 I HA -0.324 3.842 4.170 -0.006 0.000 0.243 143 I C 2.122 178.278 176.117 0.065 0.000 1.085 143 I CA 1.418 62.779 61.300 0.101 0.000 1.347 143 I CB -0.523 37.507 38.000 0.050 0.000 1.044 143 I HN 0.311 nan 8.210 nan 0.000 0.408 144 N N 0.397 119.102 118.700 0.008 0.000 2.244 144 N HA -0.203 4.533 4.740 -0.006 0.000 0.183 144 N C 1.778 177.233 175.510 -0.091 0.000 1.016 144 N CA 1.021 54.049 53.050 -0.036 0.000 0.866 144 N CB -0.312 38.142 38.487 -0.055 0.000 0.980 144 N HN 0.361 nan 8.380 nan 0.000 0.430 145 E N 0.078 120.177 120.200 -0.167 0.000 2.072 145 E HA -0.033 4.314 4.350 -0.006 0.000 0.191 145 E C 0.622 176.892 176.600 -0.550 0.000 0.985 145 E CA 1.172 57.310 56.400 -0.437 0.000 0.801 145 E CB -0.128 29.153 29.700 -0.699 0.000 0.750 145 E HN 0.384 nan 8.360 nan 0.000 0.452 146 F N -0.163 119.789 119.950 0.003 0.000 2.678 146 F HA 0.235 4.758 4.527 -0.006 0.000 0.305 146 F C 0.271 176.075 175.800 0.006 0.000 1.090 146 F CA -0.021 57.984 58.000 0.007 0.000 1.272 146 F CB 0.448 39.456 39.000 0.013 0.000 1.060 146 F HN -0.156 nan 8.300 nan 0.000 0.576 147 D N 1.710 122.174 120.400 0.106 0.000 2.697 147 D HA -0.179 4.458 4.640 -0.006 0.000 0.235 147 D C -0.320 176.035 176.300 0.093 0.000 1.167 147 D CA 0.178 54.221 54.000 0.071 0.000 0.656 147 D CB -0.883 39.947 40.800 0.050 0.000 1.025 147 D HN -0.023 nan 8.370 nan 0.000 0.419 148 V N 1.233 121.215 119.914 0.113 0.000 2.599 148 V HA 0.127 4.244 4.120 -0.006 0.000 0.300 148 V C 1.402 177.524 176.094 0.048 0.000 1.034 148 V CA 0.284 62.638 62.300 0.090 0.000 1.115 148 V CB 1.159 33.037 31.823 0.093 0.000 0.934 148 V HN 0.532 nan 8.190 nan 0.000 0.485 149 S N 5.246 120.976 115.700 0.051 0.000 2.593 149 S HA 0.178 4.645 4.470 -0.006 0.000 0.269 149 S C 1.205 175.760 174.600 -0.074 0.000 1.334 149 S CA -0.030 58.181 58.200 0.019 0.000 1.015 149 S CB 0.627 63.905 63.200 0.131 0.000 0.912 149 S HN 0.791 nan 8.310 nan 0.000 0.541 150 M N 1.181 120.635 119.600 -0.243 0.000 2.144 150 M HA -0.179 4.297 4.480 -0.006 0.000 0.260 150 M C 1.252 177.345 176.300 -0.345 0.000 1.067 150 M CA 1.861 56.946 55.300 -0.357 0.000 1.095 150 M CB -0.471 31.795 32.600 -0.557 0.000 1.365 150 M HN 0.895 nan 8.290 nan 0.000 0.406 151 Y N -0.193 120.114 120.300 0.013 0.000 2.352 151 Y HA -0.173 4.374 4.550 -0.006 0.000 0.292 151 Y C 1.734 177.640 175.900 0.011 0.000 1.136 151 Y CA 0.765 58.871 58.100 0.010 0.000 1.227 151 Y CB -0.193 38.272 38.460 0.008 0.000 0.991 151 Y HN 0.326 nan 8.280 nan 0.000 0.545 152 D N -1.233 119.233 120.400 0.110 0.000 2.423 152 D HA 0.153 4.789 4.640 -0.006 0.000 0.208 152 D C 2.013 178.338 176.300 0.042 0.000 1.068 152 D CA 0.644 54.691 54.000 0.078 0.000 0.860 152 D CB -0.056 40.789 40.800 0.075 0.000 0.992 152 D HN 0.225 nan 8.370 nan 0.000 0.504 153 A N 1.707 124.540 122.820 0.021 0.000 2.019 153 A HA -0.228 4.088 4.320 -0.006 0.000 0.219 153 A C 1.840 179.437 177.584 0.023 0.000 1.164 153 A CA 1.676 53.725 52.037 0.019 0.000 0.644 153 A CB -0.936 18.064 19.000 0.001 0.000 0.805 153 A HN 0.413 nan 8.150 nan 0.000 0.449 154 N N -0.752 117.961 118.700 0.021 0.000 2.272 154 N HA -0.194 4.542 4.740 -0.006 0.000 0.185 154 N C 1.422 176.950 175.510 0.030 0.000 1.014 154 N CA 1.805 54.870 53.050 0.025 0.000 0.870 154 N CB -0.375 38.126 38.487 0.024 0.000 0.975 154 N HN 0.312 nan 8.380 nan 0.000 0.433 155 M N 0.310 119.928 119.600 0.030 0.000 2.200 155 M HA 0.018 4.494 4.480 -0.006 0.000 0.265 155 M C 1.897 178.214 176.300 0.028 0.000 1.066 155 M CA 0.663 55.979 55.300 0.027 0.000 1.127 155 M CB -0.723 31.889 32.600 0.021 0.000 1.379 155 M HN 0.133 nan 8.290 nan 0.000 0.420 156 V N 0.621 120.554 119.914 0.032 0.000 2.295 156 V HA -0.273 3.843 4.120 -0.006 0.000 0.246 156 V C 2.500 178.621 176.094 0.045 0.000 1.049 156 V CA 1.911 64.236 62.300 0.040 0.000 1.024 156 V CB -0.916 30.940 31.823 0.054 0.000 0.648 156 V HN 0.357 nan 8.190 nan 0.000 0.447 157 K N 1.570 121.996 120.400 0.044 0.000 2.032 157 K HA -0.158 4.158 4.320 -0.006 0.000 0.209 157 K C 2.033 178.662 176.600 0.049 0.000 1.048 157 K CA 2.111 58.426 56.287 0.047 0.000 0.927 157 K CB -0.909 31.618 32.500 0.045 0.000 0.712 157 K HN 0.375 nan 8.250 nan 0.000 0.441 158 A N 0.402 123.250 122.820 0.046 0.000 1.933 158 A HA -0.004 4.312 4.320 -0.006 0.000 0.218 158 A C 2.375 179.985 177.584 0.043 0.000 1.175 158 A CA 2.033 54.099 52.037 0.048 0.000 0.628 158 A CB -1.013 18.011 19.000 0.040 0.000 0.814 158 A HN 0.463 nan 8.150 nan 0.000 0.444 159 A N -0.767 122.074 122.820 0.034 0.000 1.969 159 A HA 0.088 4.404 4.320 -0.006 0.000 0.218 159 A C 2.176 179.774 177.584 0.023 0.000 1.169 159 A CA 1.721 53.773 52.037 0.026 0.000 0.635 159 A CB -0.584 18.427 19.000 0.019 0.000 0.810 159 A HN 0.352 nan 8.150 nan 0.000 0.445 160 V N -1.388 118.542 119.914 0.026 0.000 2.379 160 V HA -0.045 4.072 4.120 -0.006 0.000 0.243 160 V C 2.116 178.205 176.094 -0.008 0.000 1.035 160 V CA 1.728 64.032 62.300 0.008 0.000 1.035 160 V CB -0.267 31.571 31.823 0.024 0.000 0.673 160 V HN 0.483 nan 8.190 nan 0.000 0.457 161 L N -0.730 120.500 121.223 0.011 0.000 2.731 161 L HA 0.581 4.917 4.340 -0.006 0.000 0.240 161 L C 0.981 177.917 176.870 0.110 0.000 1.120 161 L CA 1.227 56.068 54.840 0.002 0.000 0.913 161 L CB 0.138 42.178 42.059 -0.030 0.000 1.213 161 L HN 0.464 nan 8.230 nan 0.000 0.515 162 G N 0.289 109.151 108.800 0.102 0.000 2.498 162 G HA2 -0.351 3.606 3.960 -0.006 0.000 0.245 162 G HA3 -0.351 3.606 3.960 -0.006 0.000 0.245 162 G C 0.703 175.683 174.900 0.133 0.000 1.204 162 G CA 0.197 45.368 45.100 0.118 0.000 0.933 162 G HN 0.211 nan 8.290 nan 0.000 0.574 163 R N -0.439 120.144 120.500 0.138 0.000 2.310 163 R HA 0.175 4.512 4.340 -0.006 0.000 0.202 163 R C 0.705 177.079 176.300 0.123 0.000 0.933 163 R CA -0.054 56.108 56.100 0.103 0.000 1.054 163 R CB -0.302 30.040 30.300 0.069 0.000 0.985 163 R HN 0.495 nan 8.270 nan 0.000 0.489 164 Y N 2.443 122.804 120.300 0.102 0.000 2.632 164 Y HA 0.042 4.588 4.550 -0.006 0.000 0.329 164 Y C -1.705 174.246 175.900 0.084 0.000 1.174 164 Y CA -1.465 56.706 58.100 0.118 0.000 1.469 164 Y CB 1.083 39.702 38.460 0.264 0.000 1.242 164 Y HN 0.058 nan 8.280 nan 0.000 0.540 165 P HA 0.009 nan 4.420 nan 0.000 0.282 165 P C 0.507 177.588 177.300 -0.365 0.000 1.373 165 P CA 0.193 62.692 63.100 -1.002 0.000 1.001 165 P CB 0.754 31.875 31.700 -0.965 0.000 1.489 166 Q N 2.356 122.048 119.800 -0.180 0.000 2.050 166 Q HA -0.074 4.262 4.340 -0.006 0.000 0.202 166 Q C 0.820 176.790 176.000 -0.050 0.000 0.980 166 Q CA 1.438 57.188 55.803 -0.088 0.000 0.840 166 Q CB -0.940 27.770 28.738 -0.047 0.000 0.898 166 Q HN 0.261 nan 8.270 nan 0.000 0.424 167 S N -1.038 114.657 115.700 -0.008 0.000 2.580 167 S HA 0.238 4.705 4.470 -0.006 0.000 0.274 167 S C 1.201 175.845 174.600 0.073 0.000 1.329 167 S CA -0.324 57.895 58.200 0.031 0.000 1.036 167 S CB 1.574 64.811 63.200 0.063 0.000 0.919 167 S HN 0.109 nan 8.310 nan 0.000 0.515 168 V N 1.456 121.405 119.914 0.057 0.000 2.358 168 V HA -0.085 4.031 4.120 -0.006 0.000 0.246 168 V C 1.363 177.504 176.094 0.079 0.000 1.047 168 V CA 1.580 63.932 62.300 0.087 0.000 1.035 168 V CB -1.008 30.824 31.823 0.014 0.000 0.658 168 V HN 0.844 nan 8.190 nan 0.000 0.452 169 E N -1.308 118.884 120.200 -0.013 0.000 2.342 169 E HA 0.203 4.550 4.350 -0.006 0.000 0.257 169 E C -0.879 175.698 176.600 -0.038 0.000 1.150 169 E CA -0.514 55.785 56.400 -0.168 0.000 0.926 169 E CB 0.345 29.981 29.700 -0.106 0.000 1.074 169 E HN 0.466 nan 8.360 nan 0.000 0.449 170 Y N 1.189 121.516 120.300 0.044 0.000 2.724 170 Y HA 0.108 4.654 4.550 -0.006 0.000 0.354 170 Y C 0.441 176.377 175.900 0.059 0.000 1.270 170 Y CA -0.615 57.516 58.100 0.052 0.000 1.902 170 Y CB -0.289 38.161 38.460 -0.017 0.000 1.981 170 Y HN 0.228 nan 8.280 nan 0.000 0.428 171 M N 2.223 121.933 119.600 0.183 0.000 2.194 171 M HA 0.320 4.797 4.480 -0.006 0.000 0.347 171 M C 1.060 177.421 176.300 0.102 0.000 1.439 171 M CA 0.975 56.340 55.300 0.109 0.000 1.131 171 M CB 0.140 32.787 32.600 0.079 0.000 1.733 171 M HN 0.824 nan 8.290 nan 0.000 0.467 172 G N 3.076 111.926 108.800 0.083 0.000 2.157 172 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.248 172 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.248 172 G C 0.152 175.094 174.900 0.069 0.000 0.979 172 G CA 0.102 45.243 45.100 0.067 0.000 0.650 172 G HN 1.162 nan 8.290 nan 0.000 0.529 173 A N -0.215 122.661 122.820 0.092 0.000 2.448 173 A HA 0.563 4.879 4.320 -0.006 0.000 0.239 173 A C 0.980 178.585 177.584 0.036 0.000 1.080 173 A CA 0.588 52.665 52.037 0.067 0.000 0.779 173 A CB 0.201 19.254 19.000 0.089 0.000 1.026 173 A HN 0.347 nan 8.150 nan 0.000 0.499 174 N N 0.089 118.793 118.700 0.006 0.000 2.328 174 N HA 0.235 4.971 4.740 -0.006 0.000 0.247 174 N C -0.528 174.957 175.510 -0.043 0.000 1.165 174 N CA 0.230 53.273 53.050 -0.013 0.000 0.873 174 N CB 0.144 38.620 38.487 -0.017 0.000 1.125 174 N HN 0.740 nan 8.380 nan 0.000 0.513 175 I N -2.799 117.750 120.570 -0.035 0.000 2.892 175 I HA 0.919 5.085 4.170 -0.006 0.000 0.306 175 I C -1.021 175.103 176.117 0.012 0.000 1.078 175 I CA -1.150 60.123 61.300 -0.045 0.000 1.032 175 I CB 2.376 40.325 38.000 -0.084 0.000 1.229 175 I HN -0.219 nan 8.210 nan 0.000 0.435 176 A N 2.474 125.317 122.820 0.039 0.000 2.572 176 A HA 0.895 5.211 4.320 -0.006 0.000 0.295 176 A C -0.561 177.093 177.584 0.116 0.000 1.072 176 A CA -0.312 51.762 52.037 0.062 0.000 0.691 176 A CB 1.767 20.779 19.000 0.019 0.000 1.291 176 A HN 0.966 nan 8.150 nan 0.000 0.404 177 T N -1.248 113.348 114.554 0.071 0.000 2.901 177 T HA 0.557 4.904 4.350 -0.006 0.000 0.293 177 T C 0.950 175.526 174.700 -0.206 0.000 1.084 177 T CA -0.632 61.507 62.100 0.066 0.000 1.008 177 T CB 1.275 70.228 68.868 0.141 0.000 1.170 177 T HN 0.439 nan 8.240 nan 0.000 0.509 178 M N 0.163 119.499 119.600 -0.441 0.000 2.200 178 M HA 0.169 4.646 4.480 -0.006 0.000 0.265 178 M C 0.514 176.714 176.300 -0.166 0.000 1.066 178 M CA 1.148 56.180 55.300 -0.446 0.000 1.127 178 M CB -0.319 31.886 32.600 -0.657 0.000 1.379 178 M HN 0.462 nan 8.290 nan 0.000 0.420 179 L N 0.382 121.512 121.223 -0.156 0.000 2.466 179 L HA 0.111 4.448 4.340 -0.006 0.000 0.257 179 L C 0.054 176.919 176.870 -0.009 0.000 1.189 179 L CA -0.266 54.484 54.840 -0.150 0.000 0.813 179 L CB 0.226 42.072 42.059 -0.355 0.000 1.118 179 L HN 0.040 nan 8.230 nan 0.000 0.471 180 D N -0.052 120.361 120.400 0.023 0.000 2.467 180 D HA 0.408 5.044 4.640 -0.006 0.000 0.245 180 D C -0.450 175.950 176.300 0.167 0.000 1.038 180 D CA -0.667 53.376 54.000 0.072 0.000 1.038 180 D CB 1.655 42.461 40.800 0.010 0.000 1.278 180 D HN 0.352 nan 8.370 nan 0.000 0.564 181 I N -1.156 119.447 120.570 0.054 0.000 2.892 181 I HA 0.199 4.365 4.170 -0.006 0.000 0.287 181 I C -1.545 174.611 176.117 0.065 0.000 1.205 181 I CA -1.097 60.208 61.300 0.007 0.000 1.409 181 I CB 0.332 38.211 38.000 -0.201 0.000 1.367 181 I HN 0.179 nan 8.210 nan 0.000 0.597 182 P HA -0.131 nan 4.420 nan 0.000 0.220 182 P C 1.132 178.439 177.300 0.012 0.000 1.148 182 P CA 1.290 64.413 63.100 0.039 0.000 0.803 182 P CB 0.075 31.720 31.700 -0.092 0.000 0.782 183 Q N 0.057 119.841 119.800 -0.027 0.000 2.364 183 Q HA -0.063 4.273 4.340 -0.006 0.000 0.207 183 Q C 1.792 177.770 176.000 -0.038 0.000 0.970 183 Q CA 1.211 56.994 55.803 -0.032 0.000 0.888 183 Q CB -0.539 28.174 28.738 -0.040 0.000 0.951 183 Q HN 0.329 nan 8.270 nan 0.000 0.469 184 K N -0.109 120.271 120.400 -0.034 0.000 2.444 184 K HA 0.121 4.437 4.320 -0.006 0.000 0.193 184 K C -0.303 176.265 176.600 -0.053 0.000 1.024 184 K CA -0.123 56.133 56.287 -0.052 0.000 1.077 184 K CB 0.159 32.624 32.500 -0.057 0.000 0.833 184 K HN 0.172 nan 8.250 nan 0.000 0.517 185 L N 1.973 123.184 121.223 -0.021 0.000 2.540 185 L HA -0.044 4.292 4.340 -0.006 0.000 0.276 185 L C 1.539 178.318 176.870 -0.153 0.000 1.212 185 L CA -0.062 54.760 54.840 -0.030 0.000 0.893 185 L CB 0.348 42.433 42.059 0.043 0.000 1.138 185 L HN 0.105 nan 8.230 nan 0.000 0.491 186 E N 2.186 122.199 120.200 -0.312 0.000 2.204 186 E HA 0.001 4.347 4.350 -0.006 0.000 0.194 186 E C 0.747 177.039 176.600 -0.515 0.000 0.989 186 E CA 0.735 56.857 56.400 -0.464 0.000 0.824 186 E CB 0.342 29.652 29.700 -0.650 0.000 0.756 186 E HN 0.842 nan 8.360 nan 0.000 0.477 187 G N 0.731 109.199 108.800 -0.553 0.000 2.677 187 G HA2 0.405 4.361 3.960 -0.006 0.000 0.291 187 G HA3 0.405 4.361 3.960 -0.006 0.000 0.291 187 G C -3.077 171.849 174.900 0.042 0.000 1.435 187 G CA -1.187 43.776 45.100 -0.227 0.000 0.826 187 G HN -0.244 nan 8.290 nan 0.000 0.491 188 P HA 0.303 nan 4.420 nan 0.000 0.265 188 P C 1.033 178.444 177.300 0.186 0.000 1.193 188 P CA 1.849 65.017 63.100 0.113 0.000 0.765 188 P CB 1.027 32.770 31.700 0.072 0.000 0.823 189 G N 1.456 110.350 108.800 0.157 0.000 2.175 189 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.244 189 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.244 189 G C 0.551 175.500 174.900 0.081 0.000 0.982 189 G CA -0.250 44.916 45.100 0.111 0.000 0.641 189 G HN 0.472 nan 8.290 nan 0.000 0.527 190 Y N 0.837 121.136 120.300 -0.002 0.000 2.466 190 Y HA 0.495 5.041 4.550 -0.006 0.000 0.272 190 Y C 2.669 178.552 175.900 -0.028 0.000 1.169 190 Y CA 1.084 59.171 58.100 -0.022 0.000 1.285 190 Y CB 0.050 38.492 38.460 -0.029 0.000 1.078 190 Y HN 0.413 nan 8.280 nan 0.000 0.523 191 A N -0.064 122.813 122.820 0.094 0.000 1.933 191 A HA -0.160 4.156 4.320 -0.006 0.000 0.218 191 A C 2.019 179.543 177.584 -0.101 0.000 1.175 191 A CA 1.440 53.487 52.037 0.016 0.000 0.628 191 A CB -0.816 18.196 19.000 0.020 0.000 0.814 191 A HN 0.482 nan 8.150 nan 0.000 0.444 192 L N -1.051 120.105 121.223 -0.111 0.000 2.465 192 L HA -0.066 4.270 4.340 -0.006 0.000 0.224 192 L C 2.497 179.294 176.870 -0.121 0.000 1.145 192 L CA 0.509 55.264 54.840 -0.141 0.000 0.834 192 L CB -0.329 41.655 42.059 -0.125 0.000 0.944 192 L HN 0.354 nan 8.230 nan 0.000 0.451 193 R N -0.389 120.052 120.500 -0.098 0.000 2.200 193 R HA -0.028 4.308 4.340 -0.006 0.000 0.208 193 R C 0.790 177.070 176.300 -0.033 0.000 1.033 193 R CA 0.323 56.377 56.100 -0.075 0.000 1.000 193 R CB -0.248 29.995 30.300 -0.095 0.000 0.906 193 R HN 0.138 nan 8.270 nan 0.000 0.462 194 N N 1.367 120.051 118.700 -0.027 0.000 3.331 194 N HA 0.166 4.902 4.740 -0.006 0.000 0.303 194 N C -1.253 174.215 175.510 -0.070 0.000 1.326 194 N CA 0.050 53.083 53.050 -0.029 0.000 1.207 194 N CB -0.028 38.454 38.487 -0.008 0.000 1.477 194 N HN 0.091 nan 8.380 nan 0.000 0.541 195 I N 1.287 121.805 120.570 -0.086 0.000 2.439 195 I HA 0.226 4.393 4.170 -0.006 0.000 0.283 195 I C 0.337 176.373 176.117 -0.136 0.000 1.023 195 I CA -0.651 60.589 61.300 -0.101 0.000 1.100 195 I CB 1.685 39.616 38.000 -0.116 0.000 1.238 195 I HN 0.079 nan 8.210 nan 0.000 0.445 196 M N 5.031 124.475 119.600 -0.261 0.000 2.250 196 M HA 0.017 4.493 4.480 -0.006 0.000 0.337 196 M C 0.919 177.096 176.300 -0.204 0.000 1.161 196 M CA 0.457 55.557 55.300 -0.332 0.000 1.088 196 M CB 1.249 33.432 32.600 -0.696 0.000 1.639 196 M HN 0.514 nan 8.290 nan 0.000 0.447 197 V N 3.948 123.789 119.914 -0.121 0.000 2.332 197 V HA -0.312 3.804 4.120 -0.006 0.000 0.248 197 V C 1.887 177.959 176.094 -0.035 0.000 1.055 197 V CA 2.092 64.359 62.300 -0.056 0.000 1.038 197 V CB -0.920 30.894 31.823 -0.015 0.000 0.651 197 V HN 0.836 nan 8.190 nan 0.000 0.450 198 N N -0.630 118.037 118.700 -0.054 0.000 2.205 198 N HA -0.172 4.565 4.740 -0.006 0.000 0.186 198 N C 1.700 177.264 175.510 0.090 0.000 1.015 198 N CA 1.340 54.398 53.050 0.013 0.000 0.862 198 N CB -0.453 38.046 38.487 0.020 0.000 0.986 198 N HN 0.569 nan 8.380 nan 0.000 0.429 199 H N -0.008 119.024 119.070 -0.063 0.000 2.357 199 H HA 0.052 4.605 4.556 -0.006 0.000 0.301 199 H C 2.202 177.469 175.328 -0.101 0.000 1.082 199 H CA 0.536 56.518 56.048 -0.110 0.000 1.342 199 H CB -0.565 29.085 29.762 -0.186 0.000 1.389 199 H HN -0.023 nan 8.280 nan 0.000 0.511 200 V N 0.265 120.204 119.914 0.042 0.000 2.343 200 V HA -0.190 3.927 4.120 -0.006 0.000 0.247 200 V C 2.636 178.746 176.094 0.028 0.000 1.051 200 V CA 1.377 63.680 62.300 0.004 0.000 1.036 200 V CB -0.621 31.191 31.823 -0.018 0.000 0.654 200 V HN 0.208 nan 8.190 nan 0.000 0.451 201 V N 0.204 120.139 119.914 0.035 0.000 2.427 201 V HA -0.221 3.896 4.120 -0.006 0.000 0.248 201 V C 2.641 178.766 176.094 0.052 0.000 1.051 201 V CA 1.848 64.174 62.300 0.042 0.000 1.048 201 V CB -1.032 30.816 31.823 0.041 0.000 0.666 201 V HN 0.557 nan 8.190 nan 0.000 0.456 202 A N 0.134 122.990 122.820 0.060 0.000 1.873 202 A HA -0.069 4.247 4.320 -0.006 0.000 0.215 202 A C 2.423 180.050 177.584 0.071 0.000 1.186 202 A CA 1.905 53.979 52.037 0.062 0.000 0.616 202 A CB -0.781 18.256 19.000 0.062 0.000 0.823 202 A HN 0.551 nan 8.150 nan 0.000 0.442 203 A N -0.406 122.458 122.820 0.074 0.000 1.972 203 A HA -0.056 4.261 4.320 -0.006 0.000 0.219 203 A C 2.196 179.855 177.584 0.124 0.000 1.169 203 A CA 2.243 54.355 52.037 0.125 0.000 0.635 203 A CB -1.052 18.022 19.000 0.124 0.000 0.810 203 A HN 0.796 nan 8.150 nan 0.000 0.446 204 T N -3.371 111.237 114.554 0.091 0.000 3.086 204 T HA 0.428 4.774 4.350 -0.006 0.000 0.250 204 T C 0.566 175.307 174.700 0.069 0.000 1.074 204 T CA 0.317 62.468 62.100 0.084 0.000 0.988 204 T CB -0.527 68.383 68.868 0.070 0.000 0.988 204 T HN 0.644 nan 8.240 nan 0.000 0.530 205 L N 0.459 121.721 121.223 0.065 0.000 3.865 205 L HA -0.264 4.072 4.340 -0.006 0.000 0.408 205 L C 0.607 177.504 176.870 0.045 0.000 1.209 205 L CA 0.666 55.538 54.840 0.054 0.000 0.940 205 L CB -2.150 39.941 42.059 0.053 0.000 1.971 205 L HN 0.485 nan 8.230 nan 0.000 0.899 206 K N -1.686 118.741 120.400 0.044 0.000 3.274 206 K HA -0.214 4.103 4.320 -0.006 0.000 0.300 206 K C 0.491 177.111 176.600 0.035 0.000 1.230 206 K CA 1.181 57.490 56.287 0.037 0.000 0.884 206 K CB -1.099 31.421 32.500 0.033 0.000 1.242 206 K HN 0.558 nan 8.250 nan 0.000 0.467 207 N N 1.596 120.319 118.700 0.040 0.000 2.405 207 N HA 0.054 4.791 4.740 -0.006 0.000 0.260 207 N C 0.653 176.184 175.510 0.036 0.000 1.152 207 N CA 0.674 53.748 53.050 0.039 0.000 0.948 207 N CB 0.989 39.503 38.487 0.045 0.000 1.111 207 N HN 0.065 nan 8.380 nan 0.000 0.485 208 T N 4.326 118.898 114.554 0.029 0.000 2.652 208 T HA -0.129 4.217 4.350 -0.006 0.000 0.267 208 T C 1.924 176.639 174.700 0.025 0.000 1.039 208 T CA 1.201 63.315 62.100 0.022 0.000 1.153 208 T CB -0.042 68.831 68.868 0.010 0.000 0.863 208 T HN 0.475 nan 8.240 nan 0.000 0.428 209 L N 0.714 121.959 121.223 0.036 0.000 2.093 209 L HA -0.111 4.226 4.340 -0.006 0.000 0.208 209 L C 3.059 179.952 176.870 0.038 0.000 1.085 209 L CA 0.996 55.862 54.840 0.043 0.000 0.755 209 L CB -0.499 41.605 42.059 0.074 0.000 0.904 209 L HN 0.198 nan 8.230 nan 0.000 0.435 210 Q N -0.220 119.606 119.800 0.043 0.000 2.079 210 Q HA -0.149 4.188 4.340 -0.006 0.000 0.200 210 Q C 2.455 178.480 176.000 0.041 0.000 0.974 210 Q CA 1.684 57.515 55.803 0.047 0.000 0.840 210 Q CB -0.433 28.340 28.738 0.059 0.000 0.898 210 Q HN 0.535 nan 8.270 nan 0.000 0.430 211 A N 1.334 124.175 122.820 0.035 0.000 1.902 211 A HA -0.097 4.219 4.320 -0.006 0.000 0.217 211 A C 2.373 179.962 177.584 0.010 0.000 1.181 211 A CA 2.001 54.052 52.037 0.025 0.000 0.623 211 A CB -0.725 18.290 19.000 0.024 0.000 0.818 211 A HN 0.368 nan 8.150 nan 0.000 0.443 212 A N -0.196 122.628 122.820 0.008 0.000 1.902 212 A HA 0.147 4.463 4.320 -0.006 0.000 0.217 212 A C 2.505 180.084 177.584 -0.009 0.000 1.181 212 A CA 2.170 54.204 52.037 -0.006 0.000 0.623 212 A CB -1.000 17.997 19.000 -0.005 0.000 0.818 212 A HN 1.048 nan 8.150 nan 0.000 0.443 213 A N -0.544 122.278 122.820 0.004 0.000 1.873 213 A HA -0.010 4.306 4.320 -0.006 0.000 0.215 213 A C 2.132 179.717 177.584 0.002 0.000 1.186 213 A CA 1.714 53.754 52.037 0.004 0.000 0.616 213 A CB -0.675 18.337 19.000 0.020 0.000 0.823 213 A HN 0.646 nan 8.150 nan 0.000 0.442 214 L N -0.026 121.203 121.223 0.011 0.000 2.012 214 L HA -0.136 4.200 4.340 -0.006 0.000 0.210 214 L C 2.636 179.489 176.870 -0.028 0.000 1.073 214 L CA 2.666 57.508 54.840 0.003 0.000 0.748 214 L CB -0.919 41.148 42.059 0.014 0.000 0.891 214 L HN 0.366 nan 8.230 nan 0.000 0.431 215 S N -1.719 113.961 115.700 -0.032 0.000 2.370 215 S HA -0.221 4.246 4.470 -0.006 0.000 0.226 215 S C 1.904 176.466 174.600 -0.064 0.000 1.033 215 S CA 1.995 60.164 58.200 -0.052 0.000 1.011 215 S CB -0.480 62.692 63.200 -0.046 0.000 0.852 215 S HN 0.689 nan 8.310 nan 0.000 0.457 216 T N 2.259 116.778 114.554 -0.059 0.000 2.777 216 T HA 0.034 4.380 4.350 -0.006 0.000 0.266 216 T C 1.729 176.391 174.700 -0.062 0.000 1.040 216 T CA 1.483 63.537 62.100 -0.077 0.000 1.141 216 T CB -0.377 68.449 68.868 -0.070 0.000 0.868 216 T HN 0.408 nan 8.240 nan 0.000 0.444 217 I N 0.762 121.307 120.570 -0.041 0.000 2.163 217 I HA -0.163 4.003 4.170 -0.006 0.000 0.243 217 I C 2.264 178.354 176.117 -0.045 0.000 1.085 217 I CA 1.265 62.546 61.300 -0.032 0.000 1.347 217 I CB -0.429 37.560 38.000 -0.018 0.000 1.044 217 I HN 0.190 nan 8.210 nan 0.000 0.408 218 L N -0.041 121.144 121.223 -0.062 0.000 2.017 218 L HA -0.200 4.136 4.340 -0.006 0.000 0.208 218 L C 2.712 179.531 176.870 -0.085 0.000 1.073 218 L CA 1.301 56.093 54.840 -0.081 0.000 0.745 218 L CB -0.703 41.297 42.059 -0.100 0.000 0.894 218 L HN 0.227 nan 8.230 nan 0.000 0.432 219 E N -0.034 120.111 120.200 -0.092 0.000 2.031 219 E HA -0.218 4.128 4.350 -0.006 0.000 0.193 219 E C 2.279 178.822 176.600 -0.095 0.000 0.994 219 E CA 1.174 57.507 56.400 -0.112 0.000 0.800 219 E CB -0.193 29.432 29.700 -0.126 0.000 0.752 219 E HN 0.486 nan 8.360 nan 0.000 0.447 220 Q N -0.077 119.687 119.800 -0.059 0.000 2.172 220 Q HA -0.046 4.290 4.340 -0.006 0.000 0.200 220 Q C 2.210 178.295 176.000 0.142 0.000 0.964 220 Q CA 1.049 56.865 55.803 0.022 0.000 0.855 220 Q CB -0.522 28.245 28.738 0.048 0.000 0.918 220 Q HN 0.266 nan 8.270 nan 0.000 0.444 221 T N 1.509 116.108 114.554 0.076 0.000 2.746 221 T HA -0.127 4.220 4.350 -0.006 0.000 0.267 221 T C 1.892 176.637 174.700 0.075 0.000 1.039 221 T CA 1.470 63.619 62.100 0.081 0.000 1.142 221 T CB -0.239 68.618 68.868 -0.019 0.000 0.866 221 T HN 0.413 nan 8.240 nan 0.000 0.444 222 A N 1.861 124.663 122.820 -0.030 0.000 1.978 222 A HA -0.092 4.225 4.320 -0.006 0.000 0.220 222 A C 2.257 179.766 177.584 -0.126 0.000 1.170 222 A CA 1.349 53.328 52.037 -0.096 0.000 0.636 222 A CB -0.579 18.308 19.000 -0.187 0.000 0.810 222 A HN 0.315 nan 8.150 nan 0.000 0.448 223 M N -1.499 118.012 119.600 -0.149 0.000 2.279 223 M HA -0.060 4.417 4.480 -0.006 0.000 0.264 223 M C 1.824 177.920 176.300 -0.341 0.000 1.062 223 M CA 1.112 56.219 55.300 -0.321 0.000 1.099 223 M CB -1.486 30.793 32.600 -0.536 0.000 1.394 223 M HN 0.463 nan 8.290 nan 0.000 0.426 224 F N 0.681 120.534 119.950 -0.162 0.000 2.128 224 F HA -0.145 4.379 4.527 -0.005 0.000 0.295 224 F C 2.585 178.345 175.800 -0.066 0.000 1.100 224 F CA 1.526 59.473 58.000 -0.089 0.000 1.260 224 F CB -0.665 38.308 39.000 -0.045 0.000 1.009 224 F HN 0.255 nan 8.300 nan 0.000 0.476 225 E N 0.188 120.448 120.200 0.101 0.000 2.110 225 E HA -0.235 4.111 4.350 -0.006 0.000 0.193 225 E C 2.065 178.670 176.600 0.009 0.000 0.988 225 E CA 1.280 57.711 56.400 0.051 0.000 0.804 225 E CB -0.164 29.555 29.700 0.031 0.000 0.745 225 E HN 0.362 nan 8.360 nan 0.000 0.458 226 M N -1.122 118.446 119.600 -0.054 0.000 2.557 226 M HA 0.040 4.516 4.480 -0.006 0.000 0.259 226 M C 1.470 177.736 176.300 -0.057 0.000 1.086 226 M CA 1.025 56.287 55.300 -0.063 0.000 1.096 226 M CB 0.492 32.999 32.600 -0.155 0.000 1.424 226 M HN 0.390 nan 8.290 nan 0.000 0.488 227 G N 0.021 108.779 108.800 -0.070 0.000 2.179 227 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.260 227 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.260 227 G C 0.472 175.300 174.900 -0.120 0.000 0.977 227 G CA 0.491 45.556 45.100 -0.058 0.000 0.641 227 G HN 0.394 nan 8.290 nan 0.000 0.533 228 D N 0.582 120.847 120.400 -0.226 0.000 2.144 228 D HA 0.175 4.811 4.640 -0.006 0.000 0.199 228 D C 2.204 178.303 176.300 -0.335 0.000 0.984 228 D CA 1.483 55.301 54.000 -0.303 0.000 0.834 228 D CB -0.280 40.310 40.800 -0.350 0.000 0.955 228 D HN 0.838 nan 8.370 nan 0.000 0.465 229 A N 0.751 123.220 122.820 -0.585 0.000 3.105 229 A HA 0.399 4.715 4.320 -0.006 0.000 0.272 229 A C -0.149 177.242 177.584 -0.322 0.000 1.466 229 A CA -0.242 51.412 52.037 -0.639 0.000 1.101 229 A CB -0.065 17.984 19.000 -1.585 0.000 1.065 229 A HN -0.052 nan 8.150 nan 0.000 0.643 230 V N -0.453 119.459 119.914 -0.003 0.000 2.656 230 V HA 0.739 4.856 4.120 -0.006 0.000 0.307 230 V C 1.084 177.290 176.094 0.186 0.000 1.051 230 V CA 0.327 62.687 62.300 0.099 0.000 0.893 230 V CB 0.984 32.858 31.823 0.086 0.000 0.999 230 V HN 1.253 nan 8.190 nan 0.000 0.426 231 G N 4.193 113.081 108.800 0.146 0.000 2.561 231 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.289 231 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.289 231 G C 1.180 176.088 174.900 0.013 0.000 1.169 231 G CA 0.500 45.652 45.100 0.087 0.000 0.980 231 G HN 1.679 nan 8.290 nan 0.000 0.550 232 A N -0.792 121.883 122.820 -0.242 0.000 2.019 232 A HA 0.336 4.653 4.320 -0.006 0.000 0.219 232 A C 2.046 179.343 177.584 -0.478 0.000 1.164 232 A CA 2.405 54.152 52.037 -0.484 0.000 0.644 232 A CB -0.436 18.056 19.000 -0.847 0.000 0.805 232 A HN 0.907 nan 8.150 nan 0.000 0.449 233 F N -1.108 118.903 119.950 0.102 0.000 2.721 233 F HA 0.202 4.725 4.527 -0.007 0.000 0.301 233 F C 1.870 177.763 175.800 0.155 0.000 1.096 233 F CA 0.348 58.429 58.000 0.135 0.000 1.308 233 F CB 0.038 39.150 39.000 0.187 0.000 1.086 233 F HN 0.287 nan 8.300 nan 0.000 0.587 234 E N 1.606 121.946 120.200 0.233 0.000 2.058 234 E HA -0.267 4.080 4.350 -0.006 0.000 0.194 234 E C 2.434 179.090 176.600 0.092 0.000 0.997 234 E CA 1.404 57.921 56.400 0.195 0.000 0.801 234 E CB -0.010 29.890 29.700 0.334 0.000 0.746 234 E HN 0.351 nan 8.360 nan 0.000 0.450 235 R N 0.138 120.499 120.500 -0.230 0.000 2.081 235 R HA -0.156 4.181 4.340 -0.006 0.000 0.235 235 R C 2.551 178.759 176.300 -0.153 0.000 1.131 235 R CA 1.643 57.404 56.100 -0.566 0.000 0.960 235 R CB -0.281 29.429 30.300 -0.983 0.000 0.856 235 R HN 0.297 nan 8.270 nan 0.000 0.436 236 M N 0.253 119.832 119.600 -0.036 0.000 2.080 236 M HA -0.223 4.254 4.480 -0.006 0.000 0.260 236 M C 1.608 177.945 176.300 0.060 0.000 1.068 236 M CA 1.898 57.204 55.300 0.011 0.000 1.109 236 M CB -0.698 31.917 32.600 0.025 0.000 1.342 236 M HN 0.358 nan 8.290 nan 0.000 0.405 237 H N 0.291 119.454 119.070 0.155 0.000 2.321 237 H HA -0.095 4.458 4.556 -0.006 0.000 0.300 237 H C 2.304 177.705 175.328 0.121 0.000 1.087 237 H CA 1.862 57.981 56.048 0.119 0.000 1.319 237 H CB -0.464 29.288 29.762 -0.016 0.000 1.379 237 H HN 0.430 nan 8.280 nan 0.000 0.501 238 L N 0.361 121.736 121.223 0.253 0.000 2.056 238 L HA -0.170 4.166 4.340 -0.006 0.000 0.207 238 L C 2.676 179.647 176.870 0.167 0.000 1.078 238 L CA 0.678 55.654 54.840 0.226 0.000 0.749 238 L CB -0.371 41.824 42.059 0.225 0.000 0.901 238 L HN 0.162 nan 8.230 nan 0.000 0.433 239 L N -0.669 120.647 121.223 0.155 0.000 2.093 239 L HA -0.117 4.220 4.340 -0.006 0.000 0.208 239 L C 2.627 179.663 176.870 0.277 0.000 1.085 239 L CA 1.217 56.199 54.840 0.236 0.000 0.755 239 L CB -0.974 41.193 42.059 0.180 0.000 0.904 239 L HN 0.300 nan 8.230 nan 0.000 0.435 240 G N 0.108 109.045 108.800 0.228 0.000 2.404 240 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.215 240 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.215 240 G C 1.540 176.470 174.900 0.050 0.000 1.174 240 G CA 0.640 45.876 45.100 0.226 0.000 0.780 240 G HN 0.199 nan 8.290 nan 0.000 0.537 241 L N 1.626 122.858 121.223 0.015 0.000 1.990 241 L HA -0.006 4.330 4.340 -0.006 0.000 0.213 241 L C 3.028 179.904 176.870 0.010 0.000 1.072 241 L CA 2.457 57.297 54.840 -0.000 0.000 0.755 241 L CB -0.956 41.132 42.059 0.048 0.000 0.889 241 L HN 0.251 nan 8.230 nan 0.000 0.432 242 A N -1.619 121.221 122.820 0.033 0.000 1.858 242 A HA -0.232 4.085 4.320 -0.006 0.000 0.216 242 A C 2.163 179.658 177.584 -0.150 0.000 1.190 242 A CA 2.031 54.025 52.037 -0.072 0.000 0.617 242 A CB -1.150 17.790 19.000 -0.100 0.000 0.827 242 A HN 0.568 nan 8.150 nan 0.000 0.443 243 Y N -0.929 119.376 120.300 0.008 0.000 2.365 243 Y HA -0.042 4.505 4.550 -0.005 0.000 0.293 243 Y C 2.674 178.549 175.900 -0.043 0.000 1.119 243 Y CA 1.583 59.666 58.100 -0.028 0.000 1.203 243 Y CB -0.017 38.422 38.460 -0.036 0.000 1.026 243 Y HN 0.459 nan 8.280 nan 0.000 0.549 244 Q N -0.860 119.000 119.800 0.101 0.000 2.165 244 Q HA 0.015 4.352 4.340 -0.006 0.000 0.197 244 Q C 2.139 178.135 176.000 -0.007 0.000 0.952 244 Q CA 1.130 56.954 55.803 0.034 0.000 0.848 244 Q CB -0.071 28.691 28.738 0.040 0.000 0.931 244 Q HN 0.462 nan 8.270 nan 0.000 0.470 245 G N -0.468 108.321 108.800 -0.018 0.000 2.709 245 G HA2 0.039 3.995 3.960 -0.006 0.000 0.208 245 G HA3 0.039 3.995 3.960 -0.006 0.000 0.208 245 G C 1.085 175.973 174.900 -0.020 0.000 1.129 245 G CA -0.101 44.983 45.100 -0.026 0.000 0.793 245 G HN 0.178 nan 8.290 nan 0.000 0.524 246 M N 0.617 120.198 119.600 -0.032 0.000 2.405 246 M HA 0.270 4.746 4.480 -0.006 0.000 0.292 246 M C 0.721 176.996 176.300 -0.042 0.000 1.111 246 M CA -0.318 54.961 55.300 -0.035 0.000 0.979 246 M CB -0.324 32.248 32.600 -0.046 0.000 1.426 246 M HN 0.252 nan 8.290 nan 0.000 0.509 247 N N 2.100 120.774 118.700 -0.044 0.000 2.721 247 N HA -0.156 4.580 4.740 -0.006 0.000 0.249 247 N C -0.298 175.150 175.510 -0.102 0.000 1.072 247 N CA 0.747 53.770 53.050 -0.045 0.000 0.710 247 N CB -0.673 37.821 38.487 0.012 0.000 0.993 247 N HN 0.491 nan 8.380 nan 0.000 0.547 248 A N 0.505 123.188 122.820 -0.228 0.000 2.540 248 A HA 0.295 4.612 4.320 -0.006 0.000 0.239 248 A C 1.070 178.483 177.584 -0.285 0.000 1.061 248 A CA 0.779 52.598 52.037 -0.363 0.000 0.758 248 A CB 0.119 18.585 19.000 -0.891 0.000 0.991 248 A HN 0.567 nan 8.150 nan 0.000 0.502 249 D N 0.151 120.507 120.400 -0.074 0.000 3.077 249 D HA -0.211 4.425 4.640 -0.006 0.000 0.217 249 D C 0.508 176.600 176.300 -0.347 0.000 1.162 249 D CA 1.882 55.870 54.000 -0.019 0.000 0.943 249 D CB -1.382 39.473 40.800 0.091 0.000 1.122 249 D HN 0.896 nan 8.370 nan 0.000 0.413 250 N N -1.737 116.598 118.700 -0.608 0.000 2.741 250 N HA -0.244 4.492 4.740 -0.006 0.000 0.251 250 N C 0.849 176.206 175.510 -0.254 0.000 1.112 250 N CA 1.012 53.645 53.050 -0.695 0.000 0.750 250 N CB -1.061 36.666 38.487 -1.267 0.000 1.119 250 N HN 0.413 nan 8.380 nan 0.000 0.561 251 L N -0.537 120.594 121.223 -0.153 0.000 2.044 251 L HA 0.077 4.413 4.340 -0.006 0.000 0.205 251 L C 1.963 178.798 176.870 -0.057 0.000 1.075 251 L CA 1.629 56.408 54.840 -0.101 0.000 0.747 251 L CB -0.704 41.280 42.059 -0.126 0.000 0.903 251 L HN 0.126 nan 8.230 nan 0.000 0.435 252 V N -0.374 119.521 119.914 -0.033 0.000 2.252 252 V HA -0.350 3.766 4.120 -0.006 0.000 0.249 252 V C 2.374 178.470 176.094 0.005 0.000 1.056 252 V CA 2.412 64.700 62.300 -0.020 0.000 1.022 252 V CB -0.884 30.934 31.823 -0.009 0.000 0.641 252 V HN 0.523 nan 8.190 nan 0.000 0.445 253 F N 1.065 120.949 119.950 -0.110 0.000 2.095 253 F HA -0.220 4.303 4.527 -0.006 0.000 0.298 253 F C 2.257 178.004 175.800 -0.088 0.000 1.104 253 F CA 2.146 60.089 58.000 -0.095 0.000 1.232 253 F CB -0.199 38.730 39.000 -0.119 0.000 0.987 253 F HN 0.212 nan 8.300 nan 0.000 0.475 254 D N 0.226 120.710 120.400 0.142 0.000 2.183 254 D HA -0.111 4.525 4.640 -0.006 0.000 0.203 254 D C 2.395 178.688 176.300 -0.011 0.000 0.969 254 D CA 1.061 55.103 54.000 0.071 0.000 0.842 254 D CB -0.340 40.480 40.800 0.033 0.000 0.957 254 D HN 0.323 nan 8.370 nan 0.000 0.484 255 L N 0.152 121.357 121.223 -0.030 0.000 2.093 255 L HA -0.125 4.211 4.340 -0.006 0.000 0.208 255 L C 2.461 179.294 176.870 -0.061 0.000 1.085 255 L CA 0.519 55.339 54.840 -0.034 0.000 0.755 255 L CB -0.223 41.819 42.059 -0.029 0.000 0.904 255 L HN -0.065 nan 8.230 nan 0.000 0.435 256 V N 0.027 119.873 119.914 -0.113 0.000 2.343 256 V HA -0.311 3.806 4.120 -0.006 0.000 0.247 256 V C 2.536 178.529 176.094 -0.168 0.000 1.051 256 V CA 1.913 64.120 62.300 -0.155 0.000 1.036 256 V CB -0.524 31.162 31.823 -0.229 0.000 0.654 256 V HN 0.434 nan 8.190 nan 0.000 0.451 257 K N 0.519 120.795 120.400 -0.206 0.000 2.063 257 K HA -0.174 4.142 4.320 -0.006 0.000 0.208 257 K C 2.074 178.632 176.600 -0.070 0.000 1.048 257 K CA 1.670 57.864 56.287 -0.154 0.000 0.928 257 K CB -0.340 32.103 32.500 -0.095 0.000 0.713 257 K HN 0.435 nan 8.250 nan 0.000 0.442 258 A N 0.593 123.386 122.820 -0.045 0.000 2.066 258 A HA -0.040 4.277 4.320 -0.006 0.000 0.218 258 A C 1.371 178.944 177.584 -0.019 0.000 1.157 258 A CA 1.173 53.199 52.037 -0.019 0.000 0.670 258 A CB -0.107 18.889 19.000 -0.005 0.000 0.804 258 A HN 0.384 nan 8.150 nan 0.000 0.453 259 N N -1.203 117.479 118.700 -0.030 0.000 2.171 259 N HA 0.044 4.781 4.740 -0.006 0.000 0.212 259 N C 1.508 177.002 175.510 -0.028 0.000 1.184 259 N CA 0.749 53.787 53.050 -0.019 0.000 0.888 259 N CB 0.577 39.059 38.487 -0.008 0.000 1.038 259 N HN 0.408 nan 8.380 nan 0.000 0.517 260 G N 1.452 110.224 108.800 -0.046 0.000 2.421 260 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.217 260 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.217 260 G C 1.752 176.633 174.900 -0.032 0.000 1.143 260 G CA 0.581 45.651 45.100 -0.050 0.000 0.784 260 G HN 0.081 nan 8.290 nan 0.000 0.541 261 K N 0.475 120.860 120.400 -0.026 0.000 2.062 261 K HA 0.028 4.344 4.320 -0.006 0.000 0.205 261 K C 1.552 178.145 176.600 -0.010 0.000 1.051 261 K CA 1.084 57.361 56.287 -0.017 0.000 0.941 261 K CB 0.041 32.533 32.500 -0.013 0.000 0.719 261 K HN 0.437 nan 8.250 nan 0.000 0.440 262 E N -0.765 119.431 120.200 -0.008 0.000 2.712 262 E HA 0.141 4.488 4.350 -0.006 0.000 0.221 262 E C 0.465 177.065 176.600 0.000 0.000 0.943 262 E CA -0.243 56.155 56.400 -0.003 0.000 1.259 262 E CB 1.129 30.829 29.700 -0.001 0.000 1.167 262 E HN 0.124 nan 8.360 nan 0.000 0.569 263 G N 1.203 110.002 108.800 -0.001 0.000 2.547 263 G HA2 0.470 4.427 3.960 -0.006 0.000 0.291 263 G HA3 0.470 4.427 3.960 -0.006 0.000 0.291 263 G C 0.112 175.019 174.900 0.012 0.000 1.211 263 G CA 0.061 45.164 45.100 0.006 0.000 0.950 263 G HN 0.048 nan 8.290 nan 0.000 0.504 264 T N -3.940 110.628 114.554 0.022 0.000 2.864 264 T HA 0.389 4.736 4.350 -0.006 0.000 0.289 264 T C 1.168 175.901 174.700 0.055 0.000 1.082 264 T CA -0.184 61.935 62.100 0.032 0.000 1.009 264 T CB 1.279 70.163 68.868 0.027 0.000 1.234 264 T HN 0.247 nan 8.240 nan 0.000 0.526 265 V N 1.214 121.173 119.914 0.075 0.000 2.332 265 V HA -0.050 4.066 4.120 -0.006 0.000 0.248 265 V C 2.914 179.080 176.094 0.120 0.000 1.055 265 V CA 2.646 65.023 62.300 0.128 0.000 1.038 265 V CB -1.494 30.424 31.823 0.158 0.000 0.651 265 V HN 1.104 nan 8.190 nan 0.000 0.450 266 G N 0.091 108.937 108.800 0.077 0.000 2.422 266 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.218 266 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.218 266 G C 1.857 176.784 174.900 0.046 0.000 1.146 266 G CA 1.401 46.532 45.100 0.052 0.000 0.769 266 G HN 0.663 nan 8.290 nan 0.000 0.547 267 S N 0.044 115.771 115.700 0.045 0.000 2.406 267 S HA -0.026 4.441 4.470 -0.006 0.000 0.228 267 S C 2.267 176.895 174.600 0.048 0.000 1.020 267 S CA 1.207 59.429 58.200 0.037 0.000 0.965 267 S CB -0.257 62.959 63.200 0.026 0.000 0.798 267 S HN 0.096 nan 8.310 nan 0.000 0.488 268 V N 2.249 122.205 119.914 0.070 0.000 2.307 268 V HA -0.103 4.013 4.120 -0.006 0.000 0.245 268 V C 2.470 178.637 176.094 0.122 0.000 1.045 268 V CA 1.793 64.150 62.300 0.094 0.000 1.024 268 V CB -0.771 31.123 31.823 0.118 0.000 0.651 268 V HN 0.478 nan 8.190 nan 0.000 0.449 269 I N 0.608 121.248 120.570 0.117 0.000 2.151 269 I HA -0.311 3.856 4.170 -0.006 0.000 0.243 269 I C 2.692 178.825 176.117 0.027 0.000 1.080 269 I CA 1.743 63.062 61.300 0.031 0.000 1.339 269 I CB -0.633 37.314 38.000 -0.089 0.000 1.039 269 I HN 0.305 nan 8.210 nan 0.000 0.409 270 A N 0.332 123.167 122.820 0.025 0.000 1.908 270 A HA -0.259 4.057 4.320 -0.006 0.000 0.218 270 A C 1.960 179.558 177.584 0.023 0.000 1.181 270 A CA 2.243 54.289 52.037 0.015 0.000 0.627 270 A CB -0.625 18.385 19.000 0.017 0.000 0.818 270 A HN 0.363 nan 8.150 nan 0.000 0.445 271 D N -0.399 120.023 120.400 0.036 0.000 2.117 271 D HA -0.113 4.524 4.640 -0.006 0.000 0.198 271 D C 1.888 178.220 176.300 0.054 0.000 0.982 271 D CA 0.715 54.737 54.000 0.038 0.000 0.828 271 D CB -0.295 40.525 40.800 0.034 0.000 0.967 271 D HN 0.302 nan 8.370 nan 0.000 0.464 272 L N 0.845 122.112 121.223 0.074 0.000 2.056 272 L HA -0.113 4.224 4.340 -0.006 0.000 0.207 272 L C 2.118 179.069 176.870 0.135 0.000 1.078 272 L CA 1.172 56.076 54.840 0.106 0.000 0.749 272 L CB -0.617 41.520 42.059 0.130 0.000 0.901 272 L HN -0.076 nan 8.230 nan 0.000 0.433 273 V N 0.573 120.540 119.914 0.089 0.000 2.332 273 V HA -0.289 3.828 4.120 -0.006 0.000 0.248 273 V C 2.558 178.635 176.094 -0.028 0.000 1.055 273 V CA 1.919 64.231 62.300 0.021 0.000 1.038 273 V CB -0.541 31.225 31.823 -0.094 0.000 0.651 273 V HN 0.470 nan 8.190 nan 0.000 0.450 274 E N -0.138 120.059 120.200 -0.005 0.000 2.085 274 E HA -0.289 4.058 4.350 -0.006 0.000 0.194 274 E C 2.402 179.028 176.600 0.042 0.000 0.994 274 E CA 1.479 57.882 56.400 0.004 0.000 0.801 274 E CB -0.193 29.517 29.700 0.017 0.000 0.743 274 E HN 0.357 nan 8.360 nan 0.000 0.453 275 R N 1.135 121.685 120.500 0.085 0.000 2.092 275 R HA -0.054 4.282 4.340 -0.006 0.000 0.231 275 R C 1.965 178.390 176.300 0.208 0.000 1.119 275 R CA 1.563 57.746 56.100 0.138 0.000 0.970 275 R CB -0.594 29.788 30.300 0.136 0.000 0.864 275 R HN 0.129 nan 8.270 nan 0.000 0.440 276 A N 0.437 123.391 122.820 0.222 0.000 1.933 276 A HA -0.070 4.246 4.320 -0.006 0.000 0.218 276 A C 2.225 179.803 177.584 -0.011 0.000 1.175 276 A CA 1.413 53.519 52.037 0.115 0.000 0.628 276 A CB -0.542 18.592 19.000 0.223 0.000 0.814 276 A HN 0.361 nan 8.150 nan 0.000 0.444 277 L N -0.854 120.359 121.223 -0.017 0.000 2.027 277 L HA -0.178 4.158 4.340 -0.006 0.000 0.206 277 L C 2.691 179.567 176.870 0.009 0.000 1.074 277 L CA 1.732 56.557 54.840 -0.025 0.000 0.745 277 L CB -0.471 41.569 42.059 -0.031 0.000 0.898 277 L HN 0.596 nan 8.230 nan 0.000 0.433 278 E N 0.265 120.485 120.200 0.034 0.000 2.118 278 E HA -0.272 4.074 4.350 -0.006 0.000 0.195 278 E C 1.038 177.667 176.600 0.049 0.000 0.992 278 E CA 1.705 58.132 56.400 0.045 0.000 0.804 278 E CB 0.078 29.814 29.700 0.060 0.000 0.741 278 E HN 0.450 nan 8.360 nan 0.000 0.458 279 D N -1.198 119.237 120.400 0.059 0.000 2.340 279 D HA 0.090 4.727 4.640 -0.006 0.000 0.220 279 D C 0.994 177.288 176.300 -0.010 0.000 1.039 279 D CA 0.922 54.955 54.000 0.055 0.000 0.866 279 D CB 0.570 41.450 40.800 0.133 0.000 0.913 279 D HN 0.402 nan 8.370 nan 0.000 0.523 280 G N 0.315 109.098 108.800 -0.029 0.000 2.136 280 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.242 280 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.242 280 G C 1.222 176.069 174.900 -0.088 0.000 0.989 280 G CA 0.471 45.546 45.100 -0.042 0.000 0.682 280 G HN 0.311 nan 8.290 nan 0.000 0.522 281 V N 0.570 120.387 119.914 -0.163 0.000 2.453 281 V HA 0.193 4.309 4.120 -0.006 0.000 0.247 281 V C 1.668 177.680 176.094 -0.136 0.000 1.048 281 V CA 2.047 64.216 62.300 -0.218 0.000 1.049 281 V CB -0.374 31.155 31.823 -0.491 0.000 0.672 281 V HN 0.804 nan 8.190 nan 0.000 0.457 282 I N -1.041 119.450 120.570 -0.133 0.000 3.002 282 I HA 0.719 4.886 4.170 -0.006 0.000 0.310 282 I C -0.835 175.257 176.117 -0.043 0.000 1.087 282 I CA -0.992 60.219 61.300 -0.148 0.000 1.017 282 I CB 2.395 40.203 38.000 -0.320 0.000 1.226 282 I HN 0.151 nan 8.210 nan 0.000 0.443 283 K N 2.281 122.695 120.400 0.023 0.000 2.556 283 K HA 0.574 4.890 4.320 -0.006 0.000 0.274 283 K C -1.668 174.961 176.600 0.049 0.000 0.966 283 K CA -0.967 55.355 56.287 0.058 0.000 0.865 283 K CB 2.098 34.593 32.500 -0.008 0.000 1.444 283 K HN 0.427 nan 8.250 nan 0.000 0.433 284 V N 2.225 122.101 119.914 -0.063 0.000 2.529 284 V HA -0.040 4.077 4.120 -0.006 0.000 0.292 284 V C 1.409 177.387 176.094 -0.194 0.000 1.028 284 V CA 0.388 62.503 62.300 -0.308 0.000 1.074 284 V CB 0.672 32.302 31.823 -0.322 0.000 0.958 284 V HN 1.025 nan 8.190 nan 0.000 0.481 285 E N 4.337 124.413 120.200 -0.206 0.000 2.127 285 E HA 0.103 4.449 4.350 -0.006 0.000 0.191 285 E C 0.791 177.322 176.600 -0.116 0.000 0.964 285 E CA 0.385 56.708 56.400 -0.129 0.000 0.832 285 E CB 0.466 30.102 29.700 -0.106 0.000 0.790 285 E HN 0.659 nan 8.360 nan 0.000 0.465 286 K N 0.142 120.458 120.400 -0.139 0.000 2.562 286 K HA 0.202 4.518 4.320 -0.006 0.000 0.267 286 K C -1.752 174.783 176.600 -0.108 0.000 0.938 286 K CA -0.564 55.667 56.287 -0.093 0.000 0.840 286 K CB 1.939 34.406 32.500 -0.056 0.000 1.390 286 K HN -0.109 nan 8.250 nan 0.000 0.428 287 E N 3.677 123.834 120.200 -0.072 0.000 2.133 287 E HA 0.308 4.654 4.350 -0.006 0.000 0.274 287 E C -0.411 176.189 176.600 -0.001 0.000 0.930 287 E CA -0.548 55.820 56.400 -0.053 0.000 0.770 287 E CB 1.569 31.234 29.700 -0.058 0.000 1.104 287 E HN 0.361 nan 8.360 nan 0.000 0.403 288 L N 0.887 122.143 121.223 0.055 0.000 2.874 288 L HA 0.367 4.703 4.340 -0.006 0.000 0.229 288 L C 0.550 177.460 176.870 0.067 0.000 1.200 288 L CA -0.797 54.083 54.840 0.067 0.000 0.976 288 L CB 0.717 42.837 42.059 0.102 0.000 1.887 288 L HN 0.394 nan 8.230 nan 0.000 0.543 289 T N 0.739 115.326 114.554 0.055 0.000 2.743 289 T HA 0.048 4.394 4.350 -0.006 0.000 0.290 289 T C -0.435 174.312 174.700 0.078 0.000 0.908 289 T CA -0.053 62.074 62.100 0.044 0.000 1.092 289 T CB -0.247 68.634 68.868 0.021 0.000 0.882 289 T HN 0.556 nan 8.240 nan 0.000 0.531 290 D N 1.699 122.138 120.400 0.066 0.000 2.751 290 D HA -0.208 4.429 4.640 -0.006 0.000 0.233 290 D C -0.549 175.837 176.300 0.143 0.000 1.149 290 D CA 1.151 55.196 54.000 0.074 0.000 0.682 290 D CB -1.248 39.589 40.800 0.062 0.000 1.068 290 D HN 0.735 nan 8.370 nan 0.000 0.429 291 Y N -0.266 120.023 120.300 -0.018 0.000 2.358 291 Y HA 0.315 4.862 4.550 -0.005 0.000 0.324 291 Y C -0.873 174.990 175.900 -0.062 0.000 1.123 291 Y CA -0.909 57.181 58.100 -0.016 0.000 1.067 291 Y CB 1.192 39.653 38.460 0.001 0.000 1.230 291 Y HN -0.282 nan 8.280 nan 0.000 0.429 292 K N 5.198 125.306 120.400 -0.486 0.000 2.211 292 K HA 0.586 4.903 4.320 -0.006 0.000 0.275 292 K C -1.185 175.018 176.600 -0.661 0.000 1.024 292 K CA -0.889 55.091 56.287 -0.513 0.000 0.887 292 K CB 1.836 33.984 32.500 -0.587 0.000 1.084 292 K HN 0.374 nan 8.250 nan 0.000 0.463 293 V N 4.691 124.371 119.914 -0.391 0.000 2.364 293 V HA 0.181 4.297 4.120 -0.006 0.000 0.272 293 V C -0.607 175.247 176.094 -0.401 0.000 1.036 293 V CA -0.707 61.461 62.300 -0.221 0.000 0.880 293 V CB -0.221 31.584 31.823 -0.030 0.000 0.991 293 V HN 0.549 nan 8.190 nan 0.000 0.460 294 Y N 2.731 122.922 120.300 -0.181 0.000 2.320 294 Y HA 0.696 5.243 4.550 -0.005 0.000 0.324 294 Y C 0.925 176.684 175.900 -0.235 0.000 1.190 294 Y CA 0.108 58.070 58.100 -0.230 0.000 1.215 294 Y CB 1.635 39.902 38.460 -0.322 0.000 1.221 294 Y HN 0.720 nan 8.280 nan 0.000 0.486 295 G N -0.136 108.616 108.800 -0.079 0.000 2.714 295 G HA2 0.577 4.533 3.960 -0.006 0.000 0.292 295 G HA3 0.577 4.533 3.960 -0.006 0.000 0.292 295 G C -1.398 173.416 174.900 -0.143 0.000 1.308 295 G CA -0.771 44.258 45.100 -0.117 0.000 0.964 295 G HN 0.527 nan 8.290 nan 0.000 0.484 296 T N -1.476 113.002 114.554 -0.126 0.000 2.923 296 T HA 0.425 4.771 4.350 -0.006 0.000 0.311 296 T C -0.824 173.848 174.700 -0.046 0.000 1.183 296 T CA -0.428 61.612 62.100 -0.099 0.000 1.020 296 T CB 1.645 70.439 68.868 -0.123 0.000 1.165 296 T HN 0.376 nan 8.240 nan 0.000 0.482 297 D N 1.745 122.125 120.400 -0.032 0.000 2.340 297 D HA 0.220 4.856 4.640 -0.006 0.000 0.217 297 D C -0.283 176.019 176.300 0.003 0.000 1.081 297 D CA -0.134 53.858 54.000 -0.013 0.000 0.842 297 D CB 0.452 41.244 40.800 -0.012 0.000 0.934 297 D HN 0.319 nan 8.370 nan 0.000 0.511 298 D N 0.569 120.974 120.400 0.009 0.000 2.364 298 D HA 0.131 4.767 4.640 -0.006 0.000 0.251 298 D C 0.805 177.144 176.300 0.066 0.000 1.282 298 D CA -0.332 53.682 54.000 0.024 0.000 0.927 298 D CB 0.529 41.329 40.800 0.000 0.000 1.267 298 D HN -0.018 nan 8.370 nan 0.000 0.531 299 L N 1.599 122.884 121.223 0.105 0.000 2.083 299 L HA -0.086 4.250 4.340 -0.006 0.000 0.209 299 L C 2.455 179.401 176.870 0.127 0.000 1.083 299 L CA 1.437 56.392 54.840 0.192 0.000 0.752 299 L CB -0.126 42.106 42.059 0.289 0.000 0.899 299 L HN 0.393 nan 8.230 nan 0.000 0.433 300 A N -0.647 122.216 122.820 0.071 0.000 1.933 300 A HA -0.264 4.053 4.320 -0.006 0.000 0.218 300 A C 2.205 179.767 177.584 -0.037 0.000 1.175 300 A CA 1.962 53.999 52.037 0.001 0.000 0.628 300 A CB -0.403 18.593 19.000 -0.007 0.000 0.814 300 A HN 0.362 nan 8.150 nan 0.000 0.444 301 M N -1.129 118.459 119.600 -0.020 0.000 2.236 301 M HA -0.007 4.469 4.480 -0.006 0.000 0.266 301 M C 1.884 178.134 176.300 -0.084 0.000 1.070 301 M CA 1.181 56.439 55.300 -0.071 0.000 1.137 301 M CB -0.566 31.976 32.600 -0.096 0.000 1.378 301 M HN 0.695 nan 8.290 nan 0.000 0.426 302 W N 0.709 121.893 121.300 -0.193 0.000 2.335 302 W HA -0.318 4.340 4.660 -0.004 0.000 0.311 302 W C 1.735 178.171 176.519 -0.137 0.000 1.213 302 W CA 1.931 59.168 57.345 -0.180 0.000 1.274 302 W CB -0.768 28.603 29.460 -0.148 0.000 1.148 302 W HN 0.419 nan 8.180 nan 0.000 0.498 303 N N 0.995 119.441 118.700 -0.423 0.000 2.104 303 N HA -0.187 4.549 4.740 -0.006 0.000 0.190 303 N C 1.985 177.229 175.510 -0.444 0.000 1.024 303 N CA 2.872 55.553 53.050 -0.615 0.000 0.853 303 N CB -0.737 37.416 38.487 -0.556 0.000 1.008 303 N HN 0.140 nan 8.380 nan 0.000 0.424 304 A N -0.814 121.866 122.820 -0.234 0.000 1.898 304 A HA -0.100 4.217 4.320 -0.006 0.000 0.216 304 A C 1.928 179.427 177.584 -0.142 0.000 1.181 304 A CA 1.063 53.042 52.037 -0.097 0.000 0.620 304 A CB -1.051 17.909 19.000 -0.065 0.000 0.819 304 A HN 0.437 nan 8.150 nan 0.000 0.442 305 Y N 0.021 120.063 120.300 -0.431 0.000 2.145 305 Y HA -0.134 4.413 4.550 -0.005 0.000 0.286 305 Y C 2.979 178.657 175.900 -0.370 0.000 1.145 305 Y CA 0.726 58.609 58.100 -0.363 0.000 1.148 305 Y CB -0.884 37.415 38.460 -0.268 0.000 0.981 305 Y HN 0.325 nan 8.280 nan 0.000 0.507 306 A N -0.208 122.304 122.820 -0.514 0.000 1.933 306 A HA -0.140 4.176 4.320 -0.006 0.000 0.218 306 A C 2.461 179.919 177.584 -0.211 0.000 1.175 306 A CA 1.926 53.675 52.037 -0.481 0.000 0.628 306 A CB -1.225 17.195 19.000 -0.967 0.000 0.814 306 A HN 0.405 nan 8.150 nan 0.000 0.444 307 A N -0.222 122.466 122.820 -0.220 0.000 1.930 307 A HA 0.198 4.514 4.320 -0.006 0.000 0.217 307 A C 2.484 180.005 177.584 -0.105 0.000 1.175 307 A CA 1.917 53.889 52.037 -0.109 0.000 0.627 307 A CB -0.940 18.100 19.000 0.068 0.000 0.815 307 A HN 1.031 nan 8.150 nan 0.000 0.443 308 A N -0.330 122.441 122.820 -0.082 0.000 1.902 308 A HA 0.089 4.406 4.320 -0.006 0.000 0.217 308 A C 2.421 179.928 177.584 -0.128 0.000 1.181 308 A CA 1.963 53.955 52.037 -0.076 0.000 0.623 308 A CB -1.424 17.536 19.000 -0.066 0.000 0.818 308 A HN 0.744 nan 8.150 nan 0.000 0.443 309 G N -0.281 108.445 108.800 -0.123 0.000 2.422 309 G HA2 -0.149 3.807 3.960 -0.006 0.000 0.218 309 G HA3 -0.149 3.807 3.960 -0.006 0.000 0.218 309 G C 1.484 176.101 174.900 -0.471 0.000 1.146 309 G CA 1.222 46.266 45.100 -0.093 0.000 0.769 309 G HN 0.514 nan 8.290 nan 0.000 0.547 310 L N 0.143 120.859 121.223 -0.846 0.000 2.017 310 L HA 0.044 4.380 4.340 -0.006 0.000 0.208 310 L C 2.670 179.256 176.870 -0.473 0.000 1.073 310 L CA 2.458 56.632 54.840 -1.109 0.000 0.745 310 L CB -0.444 41.182 42.059 -0.721 0.000 0.894 310 L HN 0.268 nan 8.230 nan 0.000 0.432 311 M N -0.144 119.295 119.600 -0.269 0.000 2.108 311 M HA -0.113 4.363 4.480 -0.006 0.000 0.261 311 M C 2.181 178.404 176.300 -0.129 0.000 1.066 311 M CA 2.161 57.372 55.300 -0.147 0.000 1.107 311 M CB -0.748 31.797 32.600 -0.092 0.000 1.356 311 M HN 0.316 nan 8.290 nan 0.000 0.406 312 A N -0.361 122.378 122.820 -0.135 0.000 1.902 312 A HA 0.072 4.388 4.320 -0.006 0.000 0.217 312 A C 2.369 179.906 177.584 -0.078 0.000 1.181 312 A CA 1.973 53.954 52.037 -0.094 0.000 0.623 312 A CB -1.422 17.534 19.000 -0.073 0.000 0.818 312 A HN 0.655 nan 8.150 nan 0.000 0.443 313 A N -0.991 121.765 122.820 -0.107 0.000 1.933 313 A HA -0.075 4.242 4.320 -0.006 0.000 0.218 313 A C 2.286 179.852 177.584 -0.030 0.000 1.175 313 A CA 2.249 54.266 52.037 -0.033 0.000 0.628 313 A CB -1.220 17.784 19.000 0.007 0.000 0.814 313 A HN 0.426 nan 8.150 nan 0.000 0.444 314 T N 0.110 114.625 114.554 -0.065 0.000 2.708 314 T HA -0.166 4.180 4.350 -0.006 0.000 0.266 314 T C 1.939 176.628 174.700 -0.018 0.000 1.037 314 T CA 1.884 63.968 62.100 -0.027 0.000 1.146 314 T CB -0.316 68.533 68.868 -0.033 0.000 0.865 314 T HN 0.463 nan 8.240 nan 0.000 0.435 315 M N 0.386 119.963 119.600 -0.037 0.000 2.159 315 M HA -0.068 4.408 4.480 -0.006 0.000 0.263 315 M C 2.417 178.698 176.300 -0.033 0.000 1.063 315 M CA 1.151 56.429 55.300 -0.037 0.000 1.110 315 M CB -0.424 32.142 32.600 -0.058 0.000 1.374 315 M HN 0.090 nan 8.290 nan 0.000 0.411 316 V N 0.458 120.354 119.914 -0.030 0.000 2.379 316 V HA -0.222 3.894 4.120 -0.006 0.000 0.245 316 V C 2.053 178.145 176.094 -0.003 0.000 1.044 316 V CA 1.893 64.181 62.300 -0.020 0.000 1.036 316 V CB -0.753 31.062 31.823 -0.013 0.000 0.664 316 V HN 0.477 nan 8.190 nan 0.000 0.453 317 N N 0.076 118.782 118.700 0.010 0.000 2.092 317 N HA -0.142 4.594 4.740 -0.006 0.000 0.189 317 N C 1.866 177.387 175.510 0.018 0.000 1.040 317 N CA 1.455 54.518 53.050 0.021 0.000 0.845 317 N CB -0.171 38.340 38.487 0.039 0.000 1.017 317 N HN 0.307 nan 8.380 nan 0.000 0.426 318 Q N -0.473 119.339 119.800 0.019 0.000 2.230 318 Q HA 0.206 4.542 4.340 -0.006 0.000 0.202 318 Q C 1.881 177.888 176.000 0.013 0.000 0.963 318 Q CA 1.171 56.987 55.803 0.022 0.000 0.866 318 Q CB -0.753 28.003 28.738 0.030 0.000 0.931 318 Q HN 0.474 nan 8.270 nan 0.000 0.452 319 G N 0.099 108.900 108.800 0.002 0.000 2.402 319 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.216 319 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.216 319 G C 1.448 176.346 174.900 -0.003 0.000 1.162 319 G CA 0.821 45.918 45.100 -0.005 0.000 0.777 319 G HN 0.451 nan 8.290 nan 0.000 0.539 320 A N 1.062 123.881 122.820 -0.002 0.000 1.930 320 A HA 0.327 4.643 4.320 -0.006 0.000 0.217 320 A C 2.727 180.314 177.584 0.004 0.000 1.175 320 A CA 2.106 54.143 52.037 -0.000 0.000 0.627 320 A CB -0.603 18.398 19.000 0.001 0.000 0.815 320 A HN 0.742 nan 8.150 nan 0.000 0.443 321 A N -1.634 121.192 122.820 0.009 0.000 2.067 321 A HA 0.093 4.409 4.320 -0.006 0.000 0.217 321 A C 1.168 178.759 177.584 0.012 0.000 1.156 321 A CA 0.655 52.700 52.037 0.012 0.000 0.683 321 A CB -0.204 18.807 19.000 0.018 0.000 0.808 321 A HN 0.375 nan 8.150 nan 0.000 0.455 322 R N -1.807 118.699 120.500 0.011 0.000 3.405 322 R HA -0.209 4.127 4.340 -0.006 0.000 0.258 322 R C -0.107 176.204 176.300 0.018 0.000 1.030 322 R CA 0.944 57.051 56.100 0.012 0.000 0.691 322 R CB -2.808 27.498 30.300 0.009 0.000 1.093 322 R HN 1.173 nan 8.270 nan 0.000 0.448 323 A N -1.218 121.616 122.820 0.023 0.000 2.429 323 A HA 0.731 5.048 4.320 -0.006 0.000 0.289 323 A C 0.718 178.324 177.584 0.036 0.000 1.043 323 A CA 0.073 52.127 52.037 0.028 0.000 0.722 323 A CB 1.609 20.624 19.000 0.026 0.000 1.243 323 A HN 0.217 nan 8.150 nan 0.000 0.415 324 A N 1.686 124.533 122.820 0.045 0.000 2.066 324 A HA -0.058 4.259 4.320 -0.006 0.000 0.218 324 A C 1.895 179.516 177.584 0.061 0.000 1.157 324 A CA 1.505 53.578 52.037 0.060 0.000 0.670 324 A CB -0.466 18.581 19.000 0.079 0.000 0.804 324 A HN 1.019 nan 8.150 nan 0.000 0.453 325 Q N -0.634 119.192 119.800 0.043 0.000 2.197 325 Q HA -0.123 4.213 4.340 -0.006 0.000 0.207 325 Q C 1.653 177.673 176.000 0.033 0.000 0.984 325 Q CA 1.638 57.452 55.803 0.018 0.000 0.869 325 Q CB -0.876 27.862 28.738 -0.000 0.000 0.906 325 Q HN 0.411 nan 8.270 nan 0.000 0.426 326 G N 1.036 109.868 108.800 0.053 0.000 2.776 326 G HA2 -0.048 3.908 3.960 -0.006 0.000 0.209 326 G HA3 -0.048 3.908 3.960 -0.006 0.000 0.209 326 G C 1.271 176.191 174.900 0.033 0.000 1.145 326 G CA 0.338 45.468 45.100 0.051 0.000 0.791 326 G HN 0.263 nan 8.290 nan 0.000 0.530 327 V N 1.831 121.766 119.914 0.036 0.000 2.392 327 V HA -0.240 3.876 4.120 -0.006 0.000 0.249 327 V C 3.123 179.238 176.094 0.036 0.000 1.059 327 V CA 3.021 65.364 62.300 0.070 0.000 1.051 327 V CB -0.398 31.512 31.823 0.145 0.000 0.658 327 V HN 0.569 nan 8.190 nan 0.000 0.455 328 S N -1.040 114.547 115.700 -0.189 0.000 2.370 328 S HA -0.238 4.228 4.470 -0.006 0.000 0.226 328 S C 2.188 176.728 174.600 -0.100 0.000 1.033 328 S CA 2.036 60.015 58.200 -0.368 0.000 1.011 328 S CB -0.886 61.761 63.200 -0.922 0.000 0.852 328 S HN 0.627 nan 8.310 nan 0.000 0.457 329 S N 1.281 116.967 115.700 -0.023 0.000 2.355 329 S HA -0.100 4.367 4.470 -0.006 0.000 0.222 329 S C 1.989 176.687 174.600 0.162 0.000 1.031 329 S CA 1.802 60.070 58.200 0.114 0.000 0.993 329 S CB -1.218 62.057 63.200 0.126 0.000 0.859 329 S HN 0.731 nan 8.310 nan 0.000 0.453 330 T N 2.896 117.521 114.554 0.118 0.000 2.720 330 T HA -0.025 4.321 4.350 -0.006 0.000 0.268 330 T C 1.731 176.499 174.700 0.113 0.000 1.037 330 T CA 1.483 63.662 62.100 0.132 0.000 1.144 330 T CB -0.464 68.454 68.868 0.083 0.000 0.864 330 T HN 0.317 nan 8.240 nan 0.000 0.444 331 L N 0.193 121.460 121.223 0.072 0.000 2.131 331 L HA -0.025 4.311 4.340 -0.006 0.000 0.210 331 L C 2.380 179.265 176.870 0.025 0.000 1.092 331 L CA 0.875 55.753 54.840 0.063 0.000 0.759 331 L CB -0.448 41.673 42.059 0.103 0.000 0.903 331 L HN 0.254 nan 8.230 nan 0.000 0.435 332 L N -1.543 119.633 121.223 -0.077 0.000 2.022 332 L HA -0.193 4.144 4.340 -0.006 0.000 0.204 332 L C 2.399 179.058 176.870 -0.352 0.000 1.076 332 L CA 1.357 56.014 54.840 -0.305 0.000 0.749 332 L CB -0.221 41.504 42.059 -0.557 0.000 0.903 332 L HN 0.103 nan 8.230 nan 0.000 0.439 333 Y N -2.014 118.342 120.300 0.093 0.000 2.457 333 Y HA -0.243 4.303 4.550 -0.007 0.000 0.292 333 Y C 2.254 178.223 175.900 0.114 0.000 1.125 333 Y CA 1.212 59.365 58.100 0.088 0.000 1.254 333 Y CB -0.461 38.033 38.460 0.058 0.000 1.012 333 Y HN 0.251 nan 8.280 nan 0.000 0.555 334 Y N 1.468 121.826 120.300 0.096 0.000 2.081 334 Y HA -0.341 4.206 4.550 -0.005 0.000 0.280 334 Y C 2.097 178.025 175.900 0.047 0.000 1.163 334 Y CA 1.949 60.088 58.100 0.065 0.000 1.135 334 Y CB -0.452 38.025 38.460 0.028 0.000 0.970 334 Y HN 0.076 nan 8.280 nan 0.000 0.498 335 N N 0.221 119.022 118.700 0.169 0.000 2.142 335 N HA -0.210 4.526 4.740 -0.006 0.000 0.186 335 N C 1.728 177.244 175.510 0.010 0.000 1.023 335 N CA 1.508 54.593 53.050 0.059 0.000 0.852 335 N CB -0.683 37.852 38.487 0.080 0.000 0.998 335 N HN 0.599 nan 8.380 nan 0.000 0.424 336 D N 1.322 121.749 120.400 0.044 0.000 2.097 336 D HA -0.119 4.517 4.640 -0.006 0.000 0.195 336 D C 2.137 178.576 176.300 0.232 0.000 0.989 336 D CA 0.707 54.793 54.000 0.142 0.000 0.827 336 D CB 0.121 41.012 40.800 0.152 0.000 0.966 336 D HN 0.168 nan 8.370 nan 0.000 0.456 337 L N 0.657 121.983 121.223 0.171 0.000 2.046 337 L HA -0.112 4.225 4.340 -0.006 0.000 0.208 337 L C 2.839 179.748 176.870 0.065 0.000 1.077 337 L CA 0.572 55.502 54.840 0.150 0.000 0.747 337 L CB -0.286 41.823 42.059 0.084 0.000 0.896 337 L HN 0.099 nan 8.230 nan 0.000 0.432 338 I N -0.306 120.212 120.570 -0.087 0.000 2.394 338 I HA -0.267 3.899 4.170 -0.006 0.000 0.251 338 I C 2.385 178.509 176.117 0.012 0.000 1.136 338 I CA 1.240 62.485 61.300 -0.092 0.000 1.425 338 I CB 0.062 37.903 38.000 -0.266 0.000 1.079 338 I HN 0.310 nan 8.210 nan 0.000 0.425 339 E N 0.182 120.366 120.200 -0.027 0.000 2.051 339 E HA -0.241 4.105 4.350 -0.006 0.000 0.192 339 E C 1.999 178.474 176.600 -0.209 0.000 0.991 339 E CA 1.568 57.879 56.400 -0.149 0.000 0.799 339 E CB -0.192 29.323 29.700 -0.308 0.000 0.748 339 E HN 0.497 nan 8.360 nan 0.000 0.449 340 F N 0.650 120.657 119.950 0.096 0.000 2.456 340 F HA -0.052 4.470 4.527 -0.008 0.000 0.298 340 F C 2.355 178.287 175.800 0.220 0.000 1.104 340 F CA 0.582 58.666 58.000 0.139 0.000 1.435 340 F CB 0.137 39.191 39.000 0.090 0.000 1.078 340 F HN -0.042 nan 8.300 nan 0.000 0.546 341 E N 0.381 120.730 120.200 0.248 0.000 2.150 341 E HA -0.146 4.200 4.350 -0.006 0.000 0.193 341 E C 2.004 178.660 176.600 0.094 0.000 0.985 341 E CA 1.953 58.448 56.400 0.158 0.000 0.814 341 E CB -0.169 29.568 29.700 0.062 0.000 0.752 341 E HN 0.368 nan 8.360 nan 0.000 0.466 342 T N -5.612 108.996 114.554 0.090 0.000 2.989 342 T HA 0.314 4.660 4.350 -0.006 0.000 0.250 342 T C 1.584 176.348 174.700 0.107 0.000 0.981 342 T CA 0.464 62.601 62.100 0.062 0.000 0.980 342 T CB 0.276 69.057 68.868 -0.146 0.000 1.133 342 T HN 0.285 nan 8.240 nan 0.000 0.489 343 G N 1.615 110.469 108.800 0.090 0.000 2.148 343 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.254 343 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.254 343 G C -0.146 174.727 174.900 -0.045 0.000 0.981 343 G CA 0.454 45.580 45.100 0.043 0.000 0.670 343 G HN 0.668 nan 8.290 nan 0.000 0.528 344 L N 1.094 122.264 121.223 -0.088 0.000 2.322 344 L HA 0.580 4.916 4.340 -0.006 0.000 0.269 344 L C -1.697 175.215 176.870 0.070 0.000 1.012 344 L CA -2.616 52.163 54.840 -0.103 0.000 0.815 344 L CB 1.939 43.718 42.059 -0.466 0.000 1.295 344 L HN -0.105 nan 8.230 nan 0.000 0.438 345 P HA 0.081 nan 4.420 nan 0.000 0.271 345 P C -0.647 176.781 177.300 0.214 0.000 1.218 345 P CA -0.341 62.873 63.100 0.190 0.000 0.780 345 P CB 1.014 32.910 31.700 0.327 0.000 0.901 346 S N 1.145 116.886 115.700 0.068 0.000 2.652 346 S HA 0.242 4.708 4.470 -0.006 0.000 0.267 346 S C 0.365 174.853 174.600 -0.187 0.000 1.201 346 S CA -0.770 57.421 58.200 -0.015 0.000 0.996 346 S CB -0.208 62.988 63.200 -0.007 0.000 1.054 346 S HN 0.255 nan 8.310 nan 0.000 0.561 347 V N 2.061 121.844 119.914 -0.218 0.000 2.599 347 V HA 0.135 4.251 4.120 -0.006 0.000 0.300 347 V C 0.715 176.542 176.094 -0.445 0.000 1.034 347 V CA 1.068 63.126 62.300 -0.405 0.000 1.115 347 V CB -0.339 31.316 31.823 -0.280 0.000 0.934 347 V HN 1.087 nan 8.190 nan 0.000 0.485 348 D N 3.817 123.767 120.400 -0.751 0.000 2.945 348 D HA -0.275 4.362 4.640 -0.006 0.000 0.225 348 D C 0.210 176.403 176.300 -0.177 0.000 1.158 348 D CA 1.036 54.706 54.000 -0.549 0.000 0.805 348 D CB -1.294 39.292 40.800 -0.356 0.000 1.098 348 D HN 0.700 nan 8.370 nan 0.000 0.426 349 F N -2.602 117.274 119.950 -0.124 0.000 3.091 349 F HA -0.213 4.310 4.527 -0.006 0.000 0.288 349 F C 1.741 177.522 175.800 -0.031 0.000 0.907 349 F CA 1.223 59.193 58.000 -0.050 0.000 1.028 349 F CB -1.508 37.476 39.000 -0.027 0.000 1.022 349 F HN 0.392 nan 8.300 nan 0.000 0.665 350 G N -0.957 107.881 108.800 0.063 0.000 2.213 350 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.226 350 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.226 350 G C 1.032 175.956 174.900 0.041 0.000 0.992 350 G CA 0.232 45.361 45.100 0.048 0.000 0.632 350 G HN 0.449 nan 8.290 nan 0.000 0.511 351 K N 0.281 120.711 120.400 0.050 0.000 2.217 351 K HA 0.245 4.561 4.320 -0.006 0.000 0.202 351 K C 2.421 179.065 176.600 0.073 0.000 1.051 351 K CA 1.183 57.514 56.287 0.074 0.000 0.952 351 K CB 0.047 32.611 32.500 0.106 0.000 0.736 351 K HN 0.341 nan 8.250 nan 0.000 0.453 352 V N 1.623 121.559 119.914 0.037 0.000 2.307 352 V HA -0.233 3.884 4.120 -0.006 0.000 0.245 352 V C 2.304 178.425 176.094 0.046 0.000 1.045 352 V CA 1.757 64.088 62.300 0.052 0.000 1.024 352 V CB -0.363 31.479 31.823 0.031 0.000 0.651 352 V HN 0.379 nan 8.190 nan 0.000 0.449 353 E N 0.374 120.586 120.200 0.020 0.000 2.058 353 E HA -0.215 4.131 4.350 -0.006 0.000 0.194 353 E C 2.259 178.859 176.600 -0.000 0.000 0.997 353 E CA 1.579 57.975 56.400 -0.007 0.000 0.801 353 E CB -0.464 29.225 29.700 -0.018 0.000 0.746 353 E HN 0.582 nan 8.360 nan 0.000 0.450 354 G N -0.346 108.464 108.800 0.017 0.000 2.402 354 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.216 354 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.216 354 G C 1.615 176.539 174.900 0.039 0.000 1.162 354 G CA 1.257 46.363 45.100 0.010 0.000 0.777 354 G HN 0.272 nan 8.290 nan 0.000 0.539 355 T N 1.776 116.385 114.554 0.092 0.000 2.699 355 T HA -0.101 4.246 4.350 -0.006 0.000 0.268 355 T C 2.769 177.577 174.700 0.180 0.000 1.036 355 T CA 1.717 63.917 62.100 0.166 0.000 1.147 355 T CB -0.381 68.589 68.868 0.171 0.000 0.862 355 T HN 0.384 nan 8.240 nan 0.000 0.446 356 A N 0.759 123.661 122.820 0.137 0.000 1.930 356 A HA -0.002 4.315 4.320 -0.006 0.000 0.217 356 A C 2.590 180.223 177.584 0.083 0.000 1.175 356 A CA 1.121 53.245 52.037 0.146 0.000 0.627 356 A CB -0.911 18.118 19.000 0.048 0.000 0.815 356 A HN 0.355 nan 8.150 nan 0.000 0.443 357 V N -0.059 119.879 119.914 0.040 0.000 2.255 357 V HA -0.224 3.893 4.120 -0.006 0.000 0.247 357 V C 2.825 178.997 176.094 0.130 0.000 1.051 357 V CA 2.197 64.515 62.300 0.029 0.000 1.018 357 V CB -1.419 30.399 31.823 -0.008 0.000 0.641 357 V HN 0.597 nan 8.190 nan 0.000 0.445 358 G N -1.577 107.340 108.800 0.196 0.000 2.408 358 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.217 358 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.217 358 G C 1.647 176.841 174.900 0.490 0.000 1.150 358 G CA 0.829 46.157 45.100 0.380 0.000 0.776 358 G HN 0.525 nan 8.290 nan 0.000 0.542 359 F N 1.726 121.752 119.950 0.128 0.000 2.134 359 F HA -0.118 4.405 4.527 -0.006 0.000 0.299 359 F C 2.879 178.702 175.800 0.039 0.000 1.097 359 F CA 1.320 59.279 58.000 -0.067 0.000 1.264 359 F CB 0.127 38.990 39.000 -0.229 0.000 1.001 359 F HN 0.167 nan 8.300 nan 0.000 0.479 360 S N 1.006 116.672 115.700 -0.056 0.000 2.353 360 S HA -0.254 4.212 4.470 -0.006 0.000 0.222 360 S C 1.640 176.352 174.600 0.187 0.000 1.035 360 S CA 1.645 59.814 58.200 -0.052 0.000 1.025 360 S CB -0.916 62.240 63.200 -0.073 0.000 0.902 360 S HN 0.566 nan 8.310 nan 0.000 0.440 361 F N 1.720 121.690 119.950 0.033 0.000 2.065 361 F HA -0.090 4.434 4.527 -0.005 0.000 0.298 361 F C 1.467 177.288 175.800 0.036 0.000 1.112 361 F CA 1.235 59.221 58.000 -0.024 0.000 1.212 361 F CB -0.716 38.188 39.000 -0.159 0.000 0.975 361 F HN 0.182 nan 8.300 nan 0.000 0.476 362 F N 0.162 120.087 119.950 -0.042 0.000 2.725 362 F HA 0.069 4.592 4.527 -0.006 0.000 0.303 362 F C 1.711 177.611 175.800 0.167 0.000 1.167 362 F CA 0.475 58.445 58.000 -0.051 0.000 1.403 362 F CB -0.325 38.766 39.000 0.152 0.000 1.077 362 F HN 0.136 nan 8.300 nan 0.000 0.537 363 S N -2.738 113.101 115.700 0.233 0.000 2.701 363 S HA 0.151 4.618 4.470 -0.006 0.000 0.242 363 S C 0.110 174.594 174.600 -0.193 0.000 1.025 363 S CA -0.238 58.014 58.200 0.086 0.000 1.016 363 S CB -0.361 62.823 63.200 -0.026 0.000 0.977 363 S HN 0.390 nan 8.310 nan 0.000 0.546 364 H N 1.447 120.517 119.070 0.001 0.000 2.985 364 H HA 0.465 5.018 4.556 -0.006 0.000 0.246 364 H C 0.137 175.459 175.328 -0.010 0.000 1.181 364 H CA 0.114 56.164 56.048 0.002 0.000 0.972 364 H CB 0.789 30.557 29.762 0.011 0.000 2.016 364 H HN 0.473 nan 8.280 nan 0.000 0.672 365 S N -0.283 115.422 115.700 0.009 0.000 2.720 365 S HA 0.305 4.772 4.470 -0.006 0.000 0.287 365 S C 0.944 175.465 174.600 -0.132 0.000 1.168 365 S CA -0.832 57.334 58.200 -0.056 0.000 0.832 365 S CB 0.930 64.047 63.200 -0.138 0.000 1.166 365 S HN 0.260 nan 8.310 nan 0.000 0.493 366 I N -1.944 118.453 120.570 -0.288 0.000 3.111 366 I HA 0.162 4.328 4.170 -0.006 0.000 0.272 366 I C 1.123 177.067 176.117 -0.288 0.000 1.268 366 I CA 0.621 61.717 61.300 -0.339 0.000 1.467 366 I CB -0.483 37.234 38.000 -0.472 0.000 1.087 366 I HN 0.639 nan 8.210 nan 0.000 0.467 367 Y N 2.337 122.607 120.300 -0.051 0.000 2.517 367 Y HA 0.466 5.012 4.550 -0.006 0.000 0.281 367 Y C 1.504 177.550 175.900 0.242 0.000 1.125 367 Y CA 0.471 58.616 58.100 0.075 0.000 1.283 367 Y CB 0.340 38.819 38.460 0.032 0.000 1.042 367 Y HN 0.398 nan 8.280 nan 0.000 0.547 368 G N -1.956 107.068 108.800 0.374 0.000 2.344 368 G HA2 0.395 4.352 3.960 -0.006 0.000 0.282 368 G HA3 0.395 4.352 3.960 -0.006 0.000 0.282 368 G C 0.007 175.078 174.900 0.284 0.000 1.281 368 G CA -0.196 45.076 45.100 0.287 0.000 0.877 368 G HN 0.582 nan 8.290 nan 0.000 0.494 369 G N -1.181 107.692 108.800 0.122 0.000 2.531 369 G HA2 0.480 4.436 3.960 -0.006 0.000 0.274 369 G HA3 0.480 4.436 3.960 -0.006 0.000 0.274 369 G C 1.390 176.237 174.900 -0.088 0.000 1.159 369 G CA 1.593 46.745 45.100 0.086 0.000 0.969 369 G HN 3.029 nan 8.290 nan 0.000 0.554 370 G N -2.417 106.417 108.800 0.055 0.000 2.356 370 G HA2 0.646 4.603 3.960 -0.006 0.000 0.266 370 G HA3 0.646 4.603 3.960 -0.006 0.000 0.266 370 G C 0.416 175.425 174.900 0.181 0.000 1.312 370 G CA 0.750 45.835 45.100 -0.025 0.000 0.922 370 G HN 2.287 nan 8.290 nan 0.000 0.480 371 G N -0.288 108.595 108.800 0.138 0.000 2.599 371 G HA2 0.514 4.471 3.960 -0.006 0.000 0.264 371 G HA3 0.514 4.471 3.960 -0.006 0.000 0.264 371 G C -0.927 174.209 174.900 0.394 0.000 1.200 371 G CA -0.148 45.084 45.100 0.221 0.000 0.896 371 G HN 0.420 nan 8.290 nan 0.000 0.536 372 P HA -0.094 nan 4.420 nan 0.000 0.216 372 P C 1.971 179.489 177.300 0.364 0.000 1.150 372 P CA 1.716 65.118 63.100 0.503 0.000 0.843 372 P CB 0.075 31.992 31.700 0.361 0.000 0.787 373 G N 0.057 108.978 108.800 0.203 0.000 2.509 373 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.218 373 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.218 373 G C 1.176 176.083 174.900 0.012 0.000 1.124 373 G CA 0.580 45.738 45.100 0.098 0.000 0.776 373 G HN 0.368 nan 8.290 nan 0.000 0.547 374 I N -3.037 117.505 120.570 -0.046 0.000 3.578 374 I HA 0.423 4.589 4.170 -0.006 0.000 0.295 374 I C 0.447 176.371 176.117 -0.322 0.000 1.280 374 I CA -1.396 59.767 61.300 -0.227 0.000 1.347 374 I CB -0.505 37.307 38.000 -0.313 0.000 1.051 374 I HN -0.123 nan 8.210 nan 0.000 0.460 375 F N 2.773 122.629 119.950 -0.156 0.000 2.368 375 F HA 0.469 4.992 4.527 -0.006 0.000 0.308 375 F C 0.683 176.384 175.800 -0.165 0.000 1.198 375 F CA -0.080 57.770 58.000 -0.250 0.000 1.130 375 F CB 0.340 39.063 39.000 -0.462 0.000 1.300 375 F HN 0.322 nan 8.300 nan 0.000 0.537 376 N N -2.176 116.570 118.700 0.077 0.000 3.348 376 N HA 0.315 5.051 4.740 -0.006 0.000 0.233 376 N C -0.051 175.476 175.510 0.029 0.000 1.440 376 N CA -0.507 52.549 53.050 0.010 0.000 0.887 376 N CB 0.666 39.141 38.487 -0.020 0.000 1.410 376 N HN 0.525 nan 8.380 nan 0.000 0.502 377 G N -0.838 107.957 108.800 -0.008 0.000 2.598 377 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.215 377 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.215 377 G C 0.791 175.749 174.900 0.097 0.000 1.131 377 G CA 0.719 45.819 45.100 -0.001 0.000 0.785 377 G HN 0.686 nan 8.290 nan 0.000 0.539 378 N N -0.548 118.227 118.700 0.126 0.000 2.353 378 N HA -0.039 4.698 4.740 -0.006 0.000 0.185 378 N C 0.606 176.154 175.510 0.063 0.000 1.098 378 N CA -0.322 52.832 53.050 0.174 0.000 0.872 378 N CB -0.141 38.418 38.487 0.121 0.000 0.970 378 N HN 0.238 nan 8.380 nan 0.000 0.467 379 H N 0.541 119.601 119.070 -0.017 0.000 2.815 379 H HA -0.024 4.529 4.556 -0.006 0.000 0.350 379 H C 1.289 176.591 175.328 -0.044 0.000 1.080 379 H CA 0.093 56.119 56.048 -0.037 0.000 1.433 379 H CB 0.845 30.621 29.762 0.024 0.000 1.432 379 H HN 0.104 nan 8.280 nan 0.000 0.592 380 I N 5.219 125.802 120.570 0.022 0.000 2.335 380 I HA -0.246 3.920 4.170 -0.006 0.000 0.251 380 I C 2.025 178.291 176.117 0.248 0.000 1.129 380 I CA 1.069 62.406 61.300 0.062 0.000 1.402 380 I CB -0.247 37.738 38.000 -0.024 0.000 1.069 380 I HN 0.479 nan 8.210 nan 0.000 0.424 381 V N 0.122 120.294 119.914 0.430 0.000 2.453 381 V HA -0.164 3.953 4.120 -0.006 0.000 0.247 381 V C 1.846 178.123 176.094 0.306 0.000 1.048 381 V CA 2.067 64.577 62.300 0.350 0.000 1.049 381 V CB -1.246 30.731 31.823 0.257 0.000 0.672 381 V HN 0.686 nan 8.190 nan 0.000 0.457 382 T N -1.751 112.884 114.554 0.135 0.000 3.252 382 T HA 0.161 4.507 4.350 -0.006 0.000 0.286 382 T C 1.294 175.961 174.700 -0.054 0.000 1.013 382 T CA -0.249 61.849 62.100 -0.004 0.000 0.914 382 T CB -0.096 68.642 68.868 -0.217 0.000 1.131 382 T HN 0.617 nan 8.240 nan 0.000 0.529 383 R N 0.072 120.441 120.500 -0.218 0.000 2.297 383 R HA 0.173 4.509 4.340 -0.006 0.000 0.197 383 R C 1.441 177.608 176.300 -0.222 0.000 0.943 383 R CA 0.207 56.200 56.100 -0.178 0.000 1.038 383 R CB -0.587 29.657 30.300 -0.092 0.000 0.957 383 R HN 0.409 nan 8.270 nan 0.000 0.484 384 H N 0.713 119.846 119.070 0.104 0.000 2.372 384 H HA 0.055 4.607 4.556 -0.006 0.000 0.301 384 H C 0.635 176.019 175.328 0.094 0.000 1.065 384 H CA 0.913 57.020 56.048 0.098 0.000 1.364 384 H CB -0.095 29.719 29.762 0.087 0.000 1.406 384 H HN 0.141 nan 8.280 nan 0.000 0.521 385 S N 1.677 117.486 115.700 0.182 0.000 2.549 385 S HA 0.042 4.508 4.470 -0.006 0.000 0.279 385 S C 0.561 175.255 174.600 0.157 0.000 1.321 385 S CA -0.622 57.683 58.200 0.174 0.000 1.054 385 S CB 0.453 63.756 63.200 0.170 0.000 0.899 385 S HN 0.085 nan 8.310 nan 0.000 0.497 386 K N 3.645 124.189 120.400 0.239 0.000 2.758 386 K HA 0.273 4.590 4.320 -0.006 0.000 0.250 386 K C 1.078 177.775 176.600 0.163 0.000 1.268 386 K CA 0.448 56.862 56.287 0.213 0.000 1.228 386 K CB -0.324 32.350 32.500 0.290 0.000 1.715 386 K HN 1.016 nan 8.250 nan 0.000 0.334 387 G N 0.416 109.214 108.800 -0.004 0.000 2.179 387 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.220 387 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.220 387 G C 0.409 175.111 174.900 -0.330 0.000 0.990 387 G CA -0.457 44.518 45.100 -0.207 0.000 0.646 387 G HN 0.420 nan 8.290 nan 0.000 0.517 388 F N 0.676 120.610 119.950 -0.025 0.000 2.695 388 F HA 0.607 5.131 4.527 -0.005 0.000 0.303 388 F C 2.177 177.944 175.800 -0.056 0.000 1.091 388 F CA 0.981 58.951 58.000 -0.051 0.000 1.300 388 F CB 0.503 39.458 39.000 -0.076 0.000 1.071 388 F HN 0.330 nan 8.300 nan 0.000 0.578 389 A N -0.071 122.794 122.820 0.074 0.000 1.993 389 A HA 0.154 4.471 4.320 -0.006 0.000 0.202 389 A C 1.997 179.557 177.584 -0.040 0.000 1.461 389 A CA 0.235 52.287 52.037 0.024 0.000 0.824 389 A CB -0.410 18.605 19.000 0.026 0.000 1.024 389 A HN 0.065 nan 8.150 nan 0.000 0.507 390 I N 0.902 121.426 120.570 -0.077 0.000 2.248 390 I HA -0.156 4.011 4.170 -0.006 0.000 0.248 390 I C -0.754 175.319 176.117 -0.073 0.000 1.107 390 I CA 1.640 62.878 61.300 -0.104 0.000 1.373 390 I CB -2.033 35.905 38.000 -0.105 0.000 1.055 390 I HN 0.169 nan 8.210 nan 0.000 0.418 391 P HA -0.061 nan 4.420 nan 0.000 0.218 391 P C 1.978 179.259 177.300 -0.032 0.000 1.149 391 P CA 1.183 64.253 63.100 -0.050 0.000 0.817 391 P CB -0.072 31.591 31.700 -0.062 0.000 0.785 392 C N -1.480 117.804 119.300 -0.027 0.000 2.440 392 C HA -0.056 4.400 4.460 -0.006 0.000 0.278 392 C C 2.706 177.706 174.990 0.017 0.000 1.295 392 C CA 0.569 59.581 59.018 -0.010 0.000 1.738 392 C CB -1.476 26.257 27.740 -0.011 0.000 1.987 392 C HN 0.115 nan 8.230 nan 0.000 0.492 393 V N 1.701 121.623 119.914 0.013 0.000 2.343 393 V HA -0.210 3.906 4.120 -0.006 0.000 0.247 393 V C 2.747 178.860 176.094 0.033 0.000 1.051 393 V CA 2.209 64.533 62.300 0.041 0.000 1.036 393 V CB -1.345 30.447 31.823 -0.052 0.000 0.654 393 V HN 0.589 nan 8.190 nan 0.000 0.451 394 A N 0.205 123.027 122.820 0.004 0.000 1.877 394 A HA -0.122 4.195 4.320 -0.006 0.000 0.216 394 A C 2.458 180.053 177.584 0.017 0.000 1.186 394 A CA 2.167 54.209 52.037 0.008 0.000 0.620 394 A CB -0.857 18.138 19.000 -0.008 0.000 0.822 394 A HN 0.572 nan 8.150 nan 0.000 0.443 395 A N -0.101 122.725 122.820 0.011 0.000 1.883 395 A HA 0.115 4.431 4.320 -0.006 0.000 0.217 395 A C 2.532 180.129 177.584 0.021 0.000 1.186 395 A CA 2.308 54.352 52.037 0.010 0.000 0.624 395 A CB -1.108 17.890 19.000 -0.002 0.000 0.822 395 A HN 1.106 nan 8.150 nan 0.000 0.444 396 A N -1.045 121.795 122.820 0.033 0.000 1.883 396 A HA -0.151 4.165 4.320 -0.006 0.000 0.217 396 A C 2.178 179.792 177.584 0.050 0.000 1.186 396 A CA 2.080 54.144 52.037 0.046 0.000 0.624 396 A CB -0.488 18.555 19.000 0.071 0.000 0.822 396 A HN 0.421 nan 8.150 nan 0.000 0.444 397 M N -0.476 119.158 119.600 0.058 0.000 2.229 397 M HA -0.078 4.398 4.480 -0.006 0.000 0.264 397 M C 2.455 178.781 176.300 0.043 0.000 1.063 397 M CA 1.388 56.723 55.300 0.057 0.000 1.114 397 M CB -1.456 31.183 32.600 0.064 0.000 1.387 397 M HN 0.504 nan 8.290 nan 0.000 0.420 398 A N -0.113 122.728 122.820 0.035 0.000 1.972 398 A HA -0.110 4.206 4.320 -0.006 0.000 0.219 398 A C 2.171 179.771 177.584 0.026 0.000 1.169 398 A CA 1.192 53.248 52.037 0.031 0.000 0.635 398 A CB -0.798 18.218 19.000 0.027 0.000 0.810 398 A HN 0.488 nan 8.150 nan 0.000 0.446 399 L N -0.114 121.123 121.223 0.024 0.000 2.554 399 L HA 0.020 4.356 4.340 -0.006 0.000 0.226 399 L C 0.733 177.616 176.870 0.021 0.000 1.137 399 L CA -0.019 54.832 54.840 0.018 0.000 0.863 399 L CB -0.147 41.919 42.059 0.012 0.000 0.985 399 L HN 0.383 nan 8.230 nan 0.000 0.451 400 D N 0.617 121.034 120.400 0.028 0.000 2.390 400 D HA 0.087 4.724 4.640 -0.006 0.000 0.249 400 D C 0.570 176.884 176.300 0.022 0.000 1.144 400 D CA 0.192 54.209 54.000 0.028 0.000 0.880 400 D CB 1.963 42.785 40.800 0.037 0.000 1.182 400 D HN 0.114 nan 8.370 nan 0.000 0.451 401 A N 2.578 125.409 122.820 0.017 0.000 2.275 401 A HA 0.398 4.715 4.320 -0.006 0.000 0.212 401 A C 1.150 178.741 177.584 0.011 0.000 1.201 401 A CA 0.534 52.578 52.037 0.013 0.000 0.843 401 A CB 0.247 19.253 19.000 0.010 0.000 0.873 401 A HN 0.765 nan 8.150 nan 0.000 0.492 402 G N -0.950 107.857 108.800 0.012 0.000 2.244 402 G HA2 -0.076 3.880 3.960 -0.006 0.000 0.163 402 G HA3 -0.076 3.880 3.960 -0.006 0.000 0.163 402 G C 0.516 175.418 174.900 0.003 0.000 1.064 402 G CA 0.617 45.721 45.100 0.006 0.000 0.757 402 G HN 0.909 nan 8.290 nan 0.000 0.484 403 T N -2.878 111.682 114.554 0.010 0.000 3.044 403 T HA 0.308 4.655 4.350 -0.006 0.000 0.250 403 T C 0.702 175.408 174.700 0.010 0.000 1.081 403 T CA 0.392 62.498 62.100 0.010 0.000 1.040 403 T CB 0.463 69.341 68.868 0.016 0.000 0.962 403 T HN 0.226 nan 8.240 nan 0.000 0.506 404 Q N 0.607 120.416 119.800 0.014 0.000 2.241 404 Q HA 0.425 4.761 4.340 -0.006 0.000 0.254 404 Q C 0.763 176.751 176.000 -0.020 0.000 0.917 404 Q CA -0.553 55.266 55.803 0.025 0.000 0.919 404 Q CB 1.830 30.602 28.738 0.056 0.000 1.237 404 Q HN 0.207 nan 8.270 nan 0.000 0.434 405 M N 0.767 120.338 119.600 -0.047 0.000 2.160 405 M HA 0.034 4.511 4.480 -0.006 0.000 0.264 405 M C 0.547 176.613 176.300 -0.391 0.000 1.073 405 M CA 1.220 56.377 55.300 -0.238 0.000 1.142 405 M CB -0.219 32.205 32.600 -0.294 0.000 1.358 405 M HN 0.453 nan 8.290 nan 0.000 0.422 406 F N 1.834 121.785 119.950 0.002 0.000 2.606 406 F HA 0.137 4.661 4.527 -0.006 0.000 0.347 406 F C 1.186 176.989 175.800 0.005 0.000 1.207 406 F CA -0.725 57.274 58.000 -0.002 0.000 1.306 406 F CB -0.481 38.510 39.000 -0.015 0.000 1.657 406 F HN 0.020 nan 8.300 nan 0.000 0.606 407 S N 0.098 115.839 115.700 0.068 0.000 2.681 407 S HA 0.378 4.845 4.470 -0.006 0.000 0.270 407 S C -1.834 172.807 174.600 0.069 0.000 1.209 407 S CA -1.289 56.946 58.200 0.059 0.000 0.988 407 S CB 1.338 64.548 63.200 0.017 0.000 1.006 407 S HN 0.067 nan 8.310 nan 0.000 0.558 408 P HA -0.009 nan 4.420 nan 0.000 0.220 408 P C 0.837 178.174 177.300 0.062 0.000 1.148 408 P CA 1.049 64.192 63.100 0.072 0.000 0.803 408 P CB -0.056 31.684 31.700 0.066 0.000 0.782 409 E N -0.275 119.949 120.200 0.040 0.000 2.153 409 E HA -0.111 4.236 4.350 -0.006 0.000 0.194 409 E C 2.084 178.700 176.600 0.026 0.000 0.988 409 E CA 1.505 57.921 56.400 0.027 0.000 0.811 409 E CB -0.967 28.741 29.700 0.012 0.000 0.746 409 E HN 0.185 nan 8.360 nan 0.000 0.466 410 A N 0.204 123.038 122.820 0.023 0.000 1.935 410 A HA -0.073 4.243 4.320 -0.006 0.000 0.214 410 A C 2.299 179.929 177.584 0.077 0.000 1.178 410 A CA 1.700 53.749 52.037 0.021 0.000 0.640 410 A CB -0.523 18.455 19.000 -0.036 0.000 0.825 410 A HN 0.366 nan 8.150 nan 0.000 0.447 411 T N -5.149 109.470 114.554 0.109 0.000 3.014 411 T HA 0.191 4.537 4.350 -0.006 0.000 0.250 411 T C 0.959 175.756 174.700 0.161 0.000 1.060 411 T CA 1.032 63.214 62.100 0.137 0.000 1.040 411 T CB 0.216 69.160 68.868 0.128 0.000 0.971 411 T HN 0.143 nan 8.240 nan 0.000 0.497 412 S N 0.199 115.979 115.700 0.133 0.000 3.031 412 S HA 0.422 4.888 4.470 -0.006 0.000 0.253 412 S C 1.753 176.376 174.600 0.039 0.000 0.996 412 S CA -0.204 58.069 58.200 0.121 0.000 1.098 412 S CB 0.518 63.857 63.200 0.231 0.000 1.042 412 S HN 0.589 nan 8.310 nan 0.000 0.593 413 G N 2.036 110.860 108.800 0.040 0.000 2.418 413 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.217 413 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.217 413 G C 1.324 176.238 174.900 0.024 0.000 1.158 413 G CA 0.848 45.966 45.100 0.030 0.000 0.771 413 G HN 0.464 nan 8.290 nan 0.000 0.545 414 L N 0.769 122.000 121.223 0.014 0.000 2.056 414 L HA 0.067 4.403 4.340 -0.006 0.000 0.207 414 L C 2.523 179.421 176.870 0.047 0.000 1.078 414 L CA 1.150 56.003 54.840 0.022 0.000 0.749 414 L CB -0.324 41.742 42.059 0.012 0.000 0.901 414 L HN 0.083 nan 8.230 nan 0.000 0.433 415 I N 0.098 120.651 120.570 -0.028 0.000 2.208 415 I HA -0.318 3.848 4.170 -0.006 0.000 0.245 415 I C 2.495 178.673 176.117 0.102 0.000 1.097 415 I CA 1.495 62.776 61.300 -0.030 0.000 1.363 415 I CB -1.318 36.416 38.000 -0.442 0.000 1.051 415 I HN 0.452 nan 8.210 nan 0.000 0.413 416 K N 1.080 121.510 120.400 0.051 0.000 2.009 416 K HA -0.263 4.054 4.320 -0.006 0.000 0.210 416 K C 2.142 178.799 176.600 0.095 0.000 1.049 416 K CA 2.062 58.396 56.287 0.078 0.000 0.929 416 K CB -0.158 32.375 32.500 0.055 0.000 0.714 416 K HN 0.294 nan 8.250 nan 0.000 0.440 417 E N -0.229 120.015 120.200 0.073 0.000 2.110 417 E HA -0.157 4.189 4.350 -0.006 0.000 0.193 417 E C 1.783 178.418 176.600 0.057 0.000 0.988 417 E CA 1.295 57.727 56.400 0.054 0.000 0.804 417 E CB 0.244 29.965 29.700 0.035 0.000 0.745 417 E HN 0.187 nan 8.360 nan 0.000 0.458 418 V N -0.293 119.675 119.914 0.090 0.000 2.403 418 V HA -0.104 4.012 4.120 -0.006 0.000 0.239 418 V C 1.782 177.888 176.094 0.019 0.000 1.041 418 V CA 1.184 63.497 62.300 0.021 0.000 1.051 418 V CB -0.445 31.369 31.823 -0.015 0.000 0.704 418 V HN 0.242 nan 8.190 nan 0.000 0.472 419 F N 1.477 121.464 119.950 0.061 0.000 2.325 419 F HA -0.111 4.412 4.527 -0.006 0.000 0.299 419 F C 2.694 178.599 175.800 0.175 0.000 1.090 419 F CA 1.364 59.468 58.000 0.173 0.000 1.392 419 F CB -0.677 38.396 39.000 0.122 0.000 1.053 419 F HN 0.258 nan 8.300 nan 0.000 0.521 420 S N -0.712 115.132 115.700 0.240 0.000 2.507 420 S HA -0.149 4.317 4.470 -0.006 0.000 0.235 420 S C 1.736 176.378 174.600 0.071 0.000 0.988 420 S CA 0.538 58.830 58.200 0.152 0.000 0.944 420 S CB -0.337 62.930 63.200 0.111 0.000 0.762 420 S HN 0.333 nan 8.310 nan 0.000 0.526 421 Q N 0.971 120.786 119.800 0.024 0.000 2.230 421 Q HA 0.175 4.511 4.340 -0.006 0.000 0.202 421 Q C 0.457 176.392 176.000 -0.109 0.000 0.963 421 Q CA 0.455 56.233 55.803 -0.041 0.000 0.866 421 Q CB -0.527 28.169 28.738 -0.070 0.000 0.931 421 Q HN 0.505 nan 8.270 nan 0.000 0.452 422 V N 3.236 123.044 119.914 -0.177 0.000 2.427 422 V HA -0.007 4.109 4.120 -0.006 0.000 0.268 422 V C 0.929 176.842 176.094 -0.302 0.000 1.046 422 V CA -0.167 61.888 62.300 -0.407 0.000 0.970 422 V CB 1.135 32.376 31.823 -0.970 0.000 1.001 422 V HN 0.105 nan 8.190 nan 0.000 0.476 423 D N 3.649 123.885 120.400 -0.273 0.000 2.123 423 D HA -0.164 4.473 4.640 -0.006 0.000 0.196 423 D C 1.799 178.003 176.300 -0.160 0.000 0.992 423 D CA 1.472 55.380 54.000 -0.153 0.000 0.833 423 D CB 0.196 40.892 40.800 -0.174 0.000 0.954 423 D HN 0.762 nan 8.370 nan 0.000 0.455 424 E N -0.248 119.709 120.200 -0.406 0.000 2.285 424 E HA -0.049 4.297 4.350 -0.006 0.000 0.194 424 E C 1.642 178.331 176.600 0.148 0.000 0.997 424 E CA 0.341 56.608 56.400 -0.222 0.000 0.845 424 E CB -0.216 29.280 29.700 -0.341 0.000 0.782 424 E HN 0.267 nan 8.360 nan 0.000 0.491 425 F N 0.394 120.338 119.950 -0.009 0.000 2.270 425 F HA 0.175 4.699 4.527 -0.006 0.000 0.295 425 F C 2.234 178.071 175.800 0.063 0.000 1.087 425 F CA 0.560 58.585 58.000 0.042 0.000 1.365 425 F CB -0.557 38.491 39.000 0.080 0.000 1.056 425 F HN -0.017 nan 8.300 nan 0.000 0.506 426 R N 0.607 121.248 120.500 0.236 0.000 2.093 426 R HA -0.022 4.314 4.340 -0.006 0.000 0.224 426 R C 0.060 176.453 176.300 0.154 0.000 1.101 426 R CA 1.158 57.360 56.100 0.171 0.000 0.979 426 R CB 0.042 30.417 30.300 0.124 0.000 0.877 426 R HN 0.206 nan 8.270 nan 0.000 0.441 427 E N 0.206 120.523 120.200 0.196 0.000 3.896 427 E HA 0.142 4.488 4.350 -0.006 0.000 0.217 427 E C -2.146 174.593 176.600 0.232 0.000 1.150 427 E CA -1.508 55.001 56.400 0.183 0.000 1.338 427 E CB 1.702 31.501 29.700 0.164 0.000 1.242 427 E HN 0.317 nan 8.360 nan 0.000 0.435 428 P HA -0.174 nan 4.420 nan 0.000 0.218 428 P C 1.508 178.881 177.300 0.121 0.000 1.149 428 P CA 0.578 63.792 63.100 0.189 0.000 0.817 428 P CB 0.465 32.244 31.700 0.132 0.000 0.785 429 L N 0.704 121.966 121.223 0.066 0.000 2.046 429 L HA -0.124 4.213 4.340 -0.006 0.000 0.208 429 L C 2.666 179.522 176.870 -0.023 0.000 1.077 429 L CA 1.979 56.832 54.840 0.021 0.000 0.747 429 L CB -1.194 40.875 42.059 0.015 0.000 0.896 429 L HN -0.166 nan 8.230 nan 0.000 0.432 430 K N -1.504 118.849 120.400 -0.078 0.000 2.009 430 K HA -0.246 4.070 4.320 -0.006 0.000 0.210 430 K C 2.159 178.586 176.600 -0.289 0.000 1.049 430 K CA 2.270 58.410 56.287 -0.246 0.000 0.929 430 K CB -0.483 31.768 32.500 -0.415 0.000 0.714 430 K HN 0.391 nan 8.250 nan 0.000 0.440 431 Y N 0.249 120.546 120.300 -0.005 0.000 2.263 431 Y HA -0.140 4.406 4.550 -0.006 0.000 0.292 431 Y C 2.263 178.156 175.900 -0.011 0.000 1.130 431 Y CA 0.741 58.836 58.100 -0.010 0.000 1.179 431 Y CB -0.026 38.430 38.460 -0.007 0.000 0.998 431 Y HN -0.126 nan 8.280 nan 0.000 0.532 432 V N -1.063 118.919 119.914 0.113 0.000 2.358 432 V HA -0.252 3.864 4.120 -0.006 0.000 0.246 432 V C 2.165 178.267 176.094 0.014 0.000 1.047 432 V CA 1.490 63.823 62.300 0.056 0.000 1.035 432 V CB -0.748 31.101 31.823 0.042 0.000 0.658 432 V HN 0.222 nan 8.190 nan 0.000 0.452 433 V N -0.093 119.813 119.914 -0.014 0.000 2.295 433 V HA -0.280 3.836 4.120 -0.006 0.000 0.246 433 V C 2.433 178.501 176.094 -0.043 0.000 1.049 433 V CA 2.156 64.433 62.300 -0.039 0.000 1.024 433 V CB -0.626 31.161 31.823 -0.060 0.000 0.648 433 V HN 0.616 nan 8.190 nan 0.000 0.447 434 E N 0.140 120.308 120.200 -0.053 0.000 2.077 434 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 434 E C 2.307 178.901 176.600 -0.010 0.000 0.989 434 E CA 1.366 57.739 56.400 -0.045 0.000 0.800 434 E CB -0.333 29.329 29.700 -0.064 0.000 0.746 434 E HN 0.609 nan 8.360 nan 0.000 0.452 435 A N 1.335 124.165 122.820 0.016 0.000 1.930 435 A HA -0.061 4.255 4.320 -0.006 0.000 0.217 435 A C 2.364 179.949 177.584 0.002 0.000 1.175 435 A CA 1.509 53.557 52.037 0.019 0.000 0.627 435 A CB -0.520 18.500 19.000 0.033 0.000 0.815 435 A HN 0.289 nan 8.150 nan 0.000 0.443 436 A N -0.025 122.792 122.820 -0.004 0.000 1.902 436 A HA 0.159 4.476 4.320 -0.006 0.000 0.217 436 A C 2.490 180.066 177.584 -0.013 0.000 1.181 436 A CA 2.039 54.072 52.037 -0.008 0.000 0.623 436 A CB -0.980 18.012 19.000 -0.012 0.000 0.818 436 A HN 1.034 nan 8.150 nan 0.000 0.443 437 A N -0.205 122.601 122.820 -0.023 0.000 1.933 437 A HA -0.132 4.184 4.320 -0.006 0.000 0.218 437 A C 1.955 179.528 177.584 -0.019 0.000 1.175 437 A CA 2.017 54.038 52.037 -0.028 0.000 0.628 437 A CB -0.466 18.508 19.000 -0.043 0.000 0.814 437 A HN 0.637 nan 8.150 nan 0.000 0.444 438 E N 0.643 120.835 120.200 -0.014 0.000 2.110 438 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 438 E C 1.575 178.172 176.600 -0.006 0.000 0.988 438 E CA 1.609 58.003 56.400 -0.009 0.000 0.804 438 E CB -0.382 29.317 29.700 -0.003 0.000 0.745 438 E HN 0.767 nan 8.360 nan 0.000 0.458 439 I N -1.635 118.932 120.570 -0.005 0.000 3.875 439 I HA 0.165 4.332 4.170 -0.006 0.000 0.329 439 I C 1.516 177.632 176.117 -0.001 0.000 1.295 439 I CA -0.096 61.202 61.300 -0.003 0.000 1.129 439 I CB -0.042 37.956 38.000 -0.003 0.000 1.008 439 I HN -0.032 nan 8.210 nan 0.000 0.413 440 K N 1.169 121.568 120.400 -0.003 0.000 2.209 440 K HA -0.109 4.208 4.320 -0.006 0.000 0.204 440 K C 0.708 177.310 176.600 0.004 0.000 1.048 440 K CA 1.893 58.181 56.287 0.001 0.000 0.940 440 K CB -0.638 31.861 32.500 -0.002 0.000 0.729 440 K HN 0.412 nan 8.250 nan 0.000 0.451 441 N N 0.727 119.427 118.700 0.001 0.000 2.268 441 N HA 0.036 4.772 4.740 -0.006 0.000 0.204 441 N C 0.083 175.594 175.510 0.001 0.000 1.124 441 N CA -0.022 53.029 53.050 0.002 0.000 0.838 441 N CB 0.679 39.165 38.487 -0.000 0.000 0.994 441 N HN 0.349 nan 8.380 nan 0.000 0.489 442 E N -0.189 120.012 120.200 0.001 0.000 2.481 442 E HA 0.118 4.464 4.350 -0.006 0.000 0.198 442 E C 0.132 176.732 176.600 0.000 0.000 1.027 442 E CA 0.098 56.498 56.400 -0.000 0.000 0.900 442 E CB 0.926 30.625 29.700 -0.002 0.000 0.993 442 E HN 0.221 nan 8.360 nan 0.000 0.482 443 I N 0.000 120.572 120.570 0.004 0.000 2.984 443 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 443 I CA 0.000 61.303 61.300 0.006 0.000 1.566 443 I CB 0.000 38.010 38.000 0.016 0.000 1.214 443 I HN 0.000 nan 8.210 nan 0.000 0.494