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 1tqy_1_F DATA FIRST_RESID 2 DATA SEQUENCE SVLITGVGVV APNGLGLAPY WSAVLDGRHG LGPVTRFDVS RYPATLAGQI DATA SEQUENCE DDFHAPDHIP GRLLPQTDPS TRLALTAADW ALQDAKADPE SLTDYDMGVV DATA SEQUENCE TANACGGFDF THREFRKLWS EGPKSVSVYE SFAWFYAVNT GQISIRHGMR DATA SEQUENCE GPSSALVAEQ AGGLDALGHA RRTIRRGTPL VVSGGVDSAL DPWGWVSQIA DATA SEQUENCE SGRISTATDP DRAYLPFDER AAGYVPGEGG AILVLEDSAA AEARGRHDAY DATA SEQUENCE GELAGCASTF DPAPGSGRPA GLERAIRLAL NDAGTGPEDV DVVFADGAGV DATA SEQUENCE PELDAAEARA IGRVFGREGV PVTVPKTTTG RLYSGGGPLD VVTALMSLRE DATA SEQUENCE GVIAPTAGVT SVPREYGIDL VLGEPRSTAP RTALVLARGR WGFNSAAVLR DATA SEQUENCE RF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.033 0.000 1.055 2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 V N 6.264 126.198 119.914 0.033 0.000 2.394 3 V HA 0.580 4.700 4.120 -0.000 0.000 0.282 3 V C 0.075 176.197 176.094 0.047 0.000 1.031 3 V CA -0.405 61.914 62.300 0.032 0.000 0.881 3 V CB 1.276 33.112 31.823 0.021 0.000 0.982 3 V HN 0.773 nan 8.190 nan 0.000 0.451 4 L N 4.984 126.235 121.223 0.047 0.000 2.330 4 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 4 L C -0.722 176.164 176.870 0.028 0.000 1.013 4 L CA -0.877 53.998 54.840 0.058 0.000 0.816 4 L CB 2.040 44.143 42.059 0.072 0.000 1.287 4 L HN 0.362 nan 8.230 nan 0.000 0.435 5 I N 1.301 121.894 120.570 0.038 0.000 2.307 5 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 5 I C 1.176 177.342 176.117 0.081 0.000 1.054 5 I CA -0.063 61.263 61.300 0.042 0.000 1.218 5 I CB 0.774 38.795 38.000 0.036 0.000 1.398 5 I HN 0.731 nan 8.210 nan 0.000 0.475 6 T N 1.505 116.082 114.554 0.038 0.000 3.044 6 T HA 0.263 4.613 4.350 -0.000 0.000 0.255 6 T C 0.831 175.597 174.700 0.111 0.000 1.073 6 T CA 0.089 62.192 62.100 0.005 0.000 1.125 6 T CB 0.513 69.346 68.868 -0.058 0.000 0.908 6 T HN 0.584 nan 8.240 nan 0.000 0.480 7 G N 0.896 109.770 108.800 0.123 0.000 2.706 7 G HA2 0.590 4.550 3.960 -0.000 0.000 0.297 7 G HA3 0.590 4.550 3.960 -0.000 0.000 0.297 7 G C -1.404 173.500 174.900 0.006 0.000 1.403 7 G CA -0.439 44.742 45.100 0.134 0.000 0.954 7 G HN 0.828 nan 8.290 nan 0.000 0.500 8 V N -1.053 118.830 119.914 -0.051 0.000 2.925 8 V HA 1.022 5.142 4.120 -0.000 0.000 0.311 8 V C -0.069 175.996 176.094 -0.050 0.000 1.104 8 V CA -0.474 61.731 62.300 -0.159 0.000 0.954 8 V CB 1.818 33.387 31.823 -0.424 0.000 1.022 8 V HN 1.555 nan 8.190 nan 0.000 0.427 9 G N 2.033 110.823 108.800 -0.017 0.000 2.723 9 G HA2 0.690 4.650 3.960 -0.000 0.000 0.295 9 G HA3 0.690 4.650 3.960 -0.000 0.000 0.295 9 G C -0.891 174.041 174.900 0.053 0.000 1.464 9 G CA -0.203 44.965 45.100 0.113 0.000 1.012 9 G HN 1.904 nan 8.290 nan 0.000 0.522 10 V N 0.659 120.620 119.914 0.079 0.000 2.555 10 V HA 0.858 4.978 4.120 -0.000 0.000 0.302 10 V C -0.256 175.867 176.094 0.048 0.000 1.038 10 V CA -1.089 61.190 62.300 -0.036 0.000 0.887 10 V CB 1.557 33.256 31.823 -0.206 0.000 0.991 10 V HN 1.108 nan 8.190 nan 0.000 0.434 11 V N 2.041 121.923 119.914 -0.054 0.000 2.340 11 V HA 0.985 5.105 4.120 -0.000 0.000 0.277 11 V C 0.170 176.208 176.094 -0.094 0.000 1.017 11 V CA -0.032 62.234 62.300 -0.058 0.000 0.820 11 V CB 0.298 32.008 31.823 -0.189 0.000 1.028 11 V HN 1.610 nan 8.190 nan 0.000 0.436 12 A N 4.925 127.718 122.820 -0.046 0.000 2.380 12 A HA 0.980 5.299 4.320 -0.000 0.000 0.315 12 A C -2.129 175.508 177.584 0.087 0.000 1.101 12 A CA -2.070 49.960 52.037 -0.013 0.000 0.771 12 A CB 2.041 20.993 19.000 -0.079 0.000 1.287 12 A HN 0.518 nan 8.150 nan 0.000 0.436 13 P HA -0.123 nan 4.420 nan 0.000 0.223 13 P C 0.520 177.911 177.300 0.151 0.000 1.144 13 P CA 1.586 64.762 63.100 0.127 0.000 0.783 13 P CB 0.145 31.925 31.700 0.133 0.000 0.771 14 N N -1.779 117.036 118.700 0.193 0.000 2.200 14 N HA 0.216 4.956 4.740 -0.000 0.000 0.224 14 N C 0.160 175.792 175.510 0.203 0.000 1.179 14 N CA -0.133 53.025 53.050 0.179 0.000 0.877 14 N CB 0.465 39.057 38.487 0.175 0.000 1.072 14 N HN -0.046 nan 8.380 nan 0.000 0.519 15 G N 0.389 109.325 108.800 0.226 0.000 2.378 15 G HA2 0.253 4.213 3.960 -0.000 0.000 0.306 15 G HA3 0.253 4.213 3.960 -0.000 0.000 0.306 15 G C -1.830 173.178 174.900 0.181 0.000 1.413 15 G CA -0.725 44.511 45.100 0.227 0.000 1.123 15 G HN 0.155 nan 8.290 nan 0.000 0.587 16 L N 3.099 124.420 121.223 0.164 0.000 2.328 16 L HA 0.586 4.926 4.340 -0.000 0.000 0.280 16 L C 0.800 177.738 176.870 0.112 0.000 1.111 16 L CA 0.840 55.798 54.840 0.198 0.000 0.909 16 L CB 0.128 42.348 42.059 0.267 0.000 1.277 16 L HN 1.279 nan 8.230 nan 0.000 0.433 17 G N 2.334 111.182 108.800 0.080 0.000 2.515 17 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 17 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 17 G C 0.097 174.999 174.900 0.002 0.000 1.274 17 G CA -0.383 44.624 45.100 -0.155 0.000 0.874 17 G HN 0.445 nan 8.290 nan 0.000 0.631 18 L N 0.916 122.120 121.223 -0.031 0.000 1.989 18 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 18 L C 3.343 180.314 176.870 0.168 0.000 1.071 18 L CA 2.953 57.843 54.840 0.084 0.000 0.749 18 L CB -0.756 41.305 42.059 0.003 0.000 0.890 18 L HN 1.081 nan 8.230 nan 0.000 0.431 19 A N 0.394 123.260 122.820 0.078 0.000 1.859 19 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 19 A C -0.073 177.598 177.584 0.144 0.000 1.198 19 A CA 2.201 54.306 52.037 0.113 0.000 0.629 19 A CB -2.061 16.963 19.000 0.040 0.000 0.830 19 A HN 0.364 nan 8.150 nan 0.000 0.446 20 P HA -0.179 nan 4.420 nan 0.000 0.215 20 P C 1.522 178.916 177.300 0.157 0.000 1.153 20 P CA 1.394 64.560 63.100 0.110 0.000 0.853 20 P CB -0.203 31.557 31.700 0.100 0.000 0.788 21 Y N -0.832 119.528 120.300 0.100 0.000 2.114 21 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 21 Y C 2.399 178.413 175.900 0.191 0.000 1.143 21 Y CA 1.382 59.560 58.100 0.129 0.000 1.135 21 Y CB -1.226 37.313 38.460 0.131 0.000 0.980 21 Y HN 0.008 nan 8.280 nan 0.000 0.499 22 W N 0.309 121.539 121.300 -0.118 0.000 2.335 22 W HA -0.284 4.376 4.660 -0.000 0.000 0.311 22 W C 2.615 179.034 176.519 -0.167 0.000 1.213 22 W CA 1.947 59.175 57.345 -0.195 0.000 1.274 22 W CB -0.588 28.859 29.460 -0.021 0.000 1.148 22 W HN 0.293 nan 8.180 nan 0.000 0.498 23 S N 0.549 116.216 115.700 -0.054 0.000 2.368 23 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 23 S C 2.016 176.489 174.600 -0.211 0.000 1.030 23 S CA 1.956 60.064 58.200 -0.153 0.000 0.999 23 S CB -0.624 62.557 63.200 -0.031 0.000 0.844 23 S HN 0.288 nan 8.310 nan 0.000 0.459 24 A N 0.905 123.626 122.820 -0.165 0.000 1.877 24 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 24 A C 2.374 179.815 177.584 -0.237 0.000 1.186 24 A CA 1.864 53.808 52.037 -0.155 0.000 0.620 24 A CB -1.186 17.769 19.000 -0.075 0.000 0.822 24 A HN 0.464 nan 8.150 nan 0.000 0.443 25 V N 0.273 119.956 119.914 -0.384 0.000 2.287 25 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 25 V C 2.540 178.388 176.094 -0.409 0.000 1.053 25 V CA 2.082 64.135 62.300 -0.410 0.000 1.027 25 V CB -0.802 30.676 31.823 -0.575 0.000 0.646 25 V HN 0.578 nan 8.190 nan 0.000 0.447 26 L N -0.078 120.798 121.223 -0.579 0.000 2.275 26 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 26 L C 2.049 178.746 176.870 -0.288 0.000 1.119 26 L CA 1.646 56.185 54.840 -0.501 0.000 0.790 26 L CB -0.458 41.219 42.059 -0.636 0.000 0.919 26 L HN 0.408 nan 8.230 nan 0.000 0.443 27 D N -0.426 119.829 120.400 -0.243 0.000 2.350 27 D HA 0.070 4.710 4.640 -0.000 0.000 0.213 27 D C 1.467 177.694 176.300 -0.121 0.000 1.031 27 D CA 0.739 54.646 54.000 -0.156 0.000 0.861 27 D CB 0.360 41.081 40.800 -0.132 0.000 0.926 27 D HN 0.224 nan 8.370 nan 0.000 0.520 28 G N 1.040 109.763 108.800 -0.129 0.000 2.153 28 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.252 28 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.252 28 G C 0.214 175.085 174.900 -0.048 0.000 0.994 28 G CA 0.027 45.083 45.100 -0.074 0.000 0.698 28 G HN 0.357 nan 8.290 nan 0.000 0.521 29 R N 0.641 121.091 120.500 -0.083 0.000 2.298 29 R HA 0.460 4.800 4.340 -0.000 0.000 0.310 29 R C 0.818 177.081 176.300 -0.062 0.000 1.068 29 R CA -0.048 55.983 56.100 -0.115 0.000 0.957 29 R CB 0.307 30.539 30.300 -0.114 0.000 1.003 29 R HN 0.770 nan 8.270 nan 0.000 0.454 30 H N -0.677 118.407 119.070 0.024 0.000 2.559 30 H HA 0.491 5.047 4.556 -0.000 0.000 0.343 30 H C 0.614 175.982 175.328 0.067 0.000 1.209 30 H CA -1.142 54.940 56.048 0.057 0.000 1.287 30 H CB 1.148 30.952 29.762 0.070 0.000 1.650 30 H HN 0.627 nan 8.280 nan 0.000 0.567 31 G N 0.897 109.884 108.800 0.312 0.000 4.222 31 G HA2 0.334 4.294 3.960 -0.000 0.000 0.301 31 G HA3 0.334 4.294 3.960 -0.000 0.000 0.301 31 G C -0.915 174.156 174.900 0.284 0.000 1.171 31 G CA -0.273 44.964 45.100 0.228 0.000 0.937 31 G HN 0.299 nan 8.290 nan 0.000 0.557 32 L N 0.919 122.450 121.223 0.513 0.000 2.357 32 L HA 0.895 5.235 4.340 -0.000 0.000 0.273 32 L C 0.705 177.698 176.870 0.206 0.000 1.080 32 L CA -0.164 54.809 54.840 0.221 0.000 0.803 32 L CB 1.438 43.435 42.059 -0.103 0.000 1.174 32 L HN 0.271 nan 8.230 nan 0.000 0.443 33 G N 1.947 110.807 108.800 0.101 0.000 2.320 33 G HA2 0.403 4.363 3.960 -0.000 0.000 0.296 33 G HA3 0.403 4.363 3.960 -0.000 0.000 0.296 33 G C -3.261 171.648 174.900 0.015 0.000 1.306 33 G CA -0.778 44.366 45.100 0.074 0.000 0.836 33 G HN 0.294 nan 8.290 nan 0.000 0.517 34 P HA 0.325 nan 4.420 nan 0.000 0.268 34 P C 0.154 177.361 177.300 -0.156 0.000 1.205 34 P CA -0.316 62.740 63.100 -0.072 0.000 0.771 34 P CB 0.987 32.654 31.700 -0.055 0.000 0.858 35 V N 3.310 123.044 119.914 -0.300 0.000 2.521 35 V HA 0.058 4.178 4.120 -0.000 0.000 0.286 35 V C 1.502 177.327 176.094 -0.448 0.000 1.034 35 V CA 1.032 63.035 62.300 -0.494 0.000 1.045 35 V CB 0.290 31.527 31.823 -0.976 0.000 0.974 35 V HN 0.772 nan 8.190 nan 0.000 0.480 36 T N 1.791 116.146 114.554 -0.332 0.000 3.044 36 T HA 0.134 4.484 4.350 -0.000 0.000 0.260 36 T C 1.383 175.963 174.700 -0.201 0.000 1.019 36 T CA -0.415 61.551 62.100 -0.224 0.000 0.921 36 T CB 0.068 68.872 68.868 -0.107 0.000 1.053 36 T HN 0.451 nan 8.240 nan 0.000 0.533 37 R N 1.056 121.377 120.500 -0.299 0.000 2.235 37 R HA 0.258 4.598 4.340 -0.000 0.000 0.213 37 R C 0.201 176.557 176.300 0.092 0.000 1.059 37 R CA 0.569 56.624 56.100 -0.076 0.000 0.997 37 R CB -0.624 29.700 30.300 0.041 0.000 0.884 37 R HN 0.701 nan 8.270 nan 0.000 0.462 38 F N -3.529 116.412 119.950 -0.016 0.000 3.122 38 F HA 0.284 4.811 4.527 -0.000 0.000 0.325 38 F C -1.173 174.632 175.800 0.009 0.000 1.162 38 F CA -1.943 56.069 58.000 0.021 0.000 0.876 38 F CB 0.383 39.424 39.000 0.069 0.000 1.429 38 F HN -0.350 nan 8.300 nan 0.000 0.484 39 D N 1.428 122.019 120.400 0.319 0.000 2.435 39 D HA 0.311 4.951 4.640 -0.000 0.000 0.230 39 D C 1.138 177.585 176.300 0.246 0.000 1.215 39 D CA -0.005 54.091 54.000 0.160 0.000 0.947 39 D CB 1.085 41.953 40.800 0.113 0.000 1.048 39 D HN 0.646 nan 8.370 nan 0.000 0.512 40 V N 1.640 121.582 119.914 0.046 0.000 3.217 40 V HA -0.116 4.004 4.120 -0.000 0.000 0.264 40 V C 2.153 178.342 176.094 0.159 0.000 1.135 40 V CA 1.075 63.482 62.300 0.178 0.000 1.142 40 V CB -1.014 30.710 31.823 -0.165 0.000 0.754 40 V HN 0.509 nan 8.190 nan 0.000 0.484 41 S N 2.765 118.490 115.700 0.041 0.000 2.440 41 S HA -0.264 4.206 4.470 -0.000 0.000 0.238 41 S C 1.949 176.534 174.600 -0.025 0.000 1.010 41 S CA 1.547 59.756 58.200 0.016 0.000 0.972 41 S CB -0.753 62.443 63.200 -0.006 0.000 0.774 41 S HN 0.865 nan 8.310 nan 0.000 0.501 42 R N -0.351 120.062 120.500 -0.145 0.000 2.310 42 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 42 R C -0.615 175.457 176.300 -0.381 0.000 0.933 42 R CA -0.048 55.874 56.100 -0.298 0.000 1.054 42 R CB -0.369 29.673 30.300 -0.431 0.000 0.985 42 R HN 0.476 nan 8.270 nan 0.000 0.489 43 Y N 0.256 120.660 120.300 0.173 0.000 2.549 43 Y HA 0.384 4.934 4.550 -0.000 0.000 0.339 43 Y C -1.536 174.477 175.900 0.187 0.000 1.053 43 Y CA -3.151 55.080 58.100 0.219 0.000 1.105 43 Y CB 1.303 40.003 38.460 0.400 0.000 1.258 43 Y HN -0.231 nan 8.280 nan 0.000 0.478 44 P HA -0.067 nan 4.420 nan 0.000 0.215 44 P C -0.427 176.993 177.300 0.199 0.000 1.153 44 P CA 1.434 64.647 63.100 0.188 0.000 0.853 44 P CB 0.230 32.001 31.700 0.119 0.000 0.788 45 A N -0.650 122.340 122.820 0.284 0.000 2.292 45 A HA 0.478 4.798 4.320 -0.000 0.000 0.319 45 A C 0.890 178.824 177.584 0.584 0.000 1.206 45 A CA 0.050 52.274 52.037 0.312 0.000 0.835 45 A CB 0.445 19.506 19.000 0.102 0.000 1.164 45 A HN 0.192 nan 8.150 nan 0.000 0.505 46 T N 0.245 115.021 114.554 0.370 0.000 2.958 46 T HA 0.327 4.677 4.350 -0.000 0.000 0.256 46 T C 0.332 175.091 174.700 0.099 0.000 0.983 46 T CA 0.076 62.303 62.100 0.212 0.000 0.924 46 T CB -0.454 68.477 68.868 0.104 0.000 1.136 46 T HN 0.366 nan 8.240 nan 0.000 0.506 47 L N 2.008 123.344 121.223 0.188 0.000 2.357 47 L HA 0.831 5.171 4.340 -0.000 0.000 0.273 47 L C 0.055 177.058 176.870 0.221 0.000 1.080 47 L CA -0.882 54.030 54.840 0.121 0.000 0.803 47 L CB 1.438 43.545 42.059 0.081 0.000 1.174 47 L HN 0.381 nan 8.230 nan 0.000 0.443 48 A N 1.016 123.909 122.820 0.122 0.000 2.608 48 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 48 A C -0.501 177.149 177.584 0.110 0.000 1.066 48 A CA -0.262 51.880 52.037 0.175 0.000 0.676 48 A CB 1.230 20.361 19.000 0.219 0.000 1.277 48 A HN 0.725 nan 8.150 nan 0.000 0.413 49 G N 0.730 109.605 108.800 0.125 0.000 2.530 49 G HA2 0.504 4.464 3.960 -0.000 0.000 0.313 49 G HA3 0.504 4.464 3.960 -0.000 0.000 0.313 49 G C -0.279 174.687 174.900 0.110 0.000 0.971 49 G CA -0.080 45.090 45.100 0.117 0.000 1.237 49 G HN 0.648 nan 8.290 nan 0.000 0.446 50 Q N 1.126 120.982 119.800 0.093 0.000 2.235 50 Q HA 0.433 4.773 4.340 -0.000 0.000 0.256 50 Q C -0.271 175.787 176.000 0.096 0.000 0.951 50 Q CA -0.562 55.291 55.803 0.084 0.000 0.890 50 Q CB 2.618 31.386 28.738 0.050 0.000 1.279 50 Q HN 0.493 nan 8.270 nan 0.000 0.444 51 I N 2.345 122.976 120.570 0.103 0.000 2.306 51 I HA 0.097 4.267 4.170 -0.000 0.000 0.288 51 I C -0.166 176.042 176.117 0.151 0.000 1.036 51 I CA -0.103 61.267 61.300 0.118 0.000 1.221 51 I CB 0.847 38.897 38.000 0.084 0.000 1.385 51 I HN 0.588 nan 8.210 nan 0.000 0.472 52 D N 3.868 124.352 120.400 0.140 0.000 2.398 52 D HA 0.005 4.645 4.640 -0.000 0.000 0.210 52 D C 0.485 176.878 176.300 0.155 0.000 1.094 52 D CA 0.297 54.378 54.000 0.135 0.000 0.839 52 D CB 0.433 41.287 40.800 0.090 0.000 0.963 52 D HN 0.587 nan 8.370 nan 0.000 0.506 53 D N -0.187 120.330 120.400 0.195 0.000 2.559 53 D HA 0.004 4.644 4.640 -0.000 0.000 0.234 53 D C -0.329 176.159 176.300 0.314 0.000 1.226 53 D CA -0.682 53.443 54.000 0.208 0.000 0.830 53 D CB -0.757 40.151 40.800 0.180 0.000 1.028 53 D HN -0.041 nan 8.370 nan 0.000 0.492 54 F N 2.069 122.110 119.950 0.152 0.000 2.382 54 F HA 0.306 4.833 4.527 -0.000 0.000 0.361 54 F C -0.909 175.026 175.800 0.225 0.000 1.109 54 F CA -1.061 57.035 58.000 0.160 0.000 1.031 54 F CB 0.964 40.000 39.000 0.059 0.000 1.234 54 F HN 0.024 nan 8.300 nan 0.000 0.445 55 H N 6.400 125.265 119.070 -0.342 0.000 2.690 55 H HA 0.422 4.978 4.556 -0.000 0.000 0.280 55 H C 0.856 175.834 175.328 -0.584 0.000 1.138 55 H CA 0.153 55.996 56.048 -0.343 0.000 1.241 55 H CB 1.564 31.252 29.762 -0.122 0.000 1.394 55 H HN 0.924 nan 8.280 nan 0.000 0.489 56 A N 6.870 129.079 122.820 -1.019 0.000 1.909 56 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 56 A C -0.527 176.771 177.584 -0.477 0.000 1.223 56 A CA 1.559 53.132 52.037 -0.772 0.000 0.658 56 A CB -1.457 17.351 19.000 -0.319 0.000 0.831 56 A HN 0.603 nan 8.150 nan 0.000 0.462 57 P HA -0.130 nan 4.420 nan 0.000 0.219 57 P C 0.320 177.471 177.300 -0.249 0.000 1.144 57 P CA 1.542 64.400 63.100 -0.403 0.000 0.806 57 P CB -0.116 31.296 31.700 -0.481 0.000 0.771 58 D N -2.960 117.283 120.400 -0.262 0.000 2.349 58 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 58 D C 1.346 177.421 176.300 -0.376 0.000 1.016 58 D CA 0.806 54.665 54.000 -0.236 0.000 0.870 58 D CB -0.132 40.537 40.800 -0.219 0.000 0.917 58 D HN 0.421 nan 8.370 nan 0.000 0.524 59 H N -1.234 117.767 119.070 -0.114 0.000 3.400 59 H HA 0.185 4.741 4.556 -0.000 0.000 0.251 59 H C 0.391 175.683 175.328 -0.060 0.000 1.040 59 H CA -0.070 55.950 56.048 -0.046 0.000 1.175 59 H CB 2.033 31.806 29.762 0.019 0.000 1.487 59 H HN -0.027 nan 8.280 nan 0.000 0.505 60 I N 2.925 123.512 120.570 0.029 0.000 2.441 60 I HA 0.308 4.478 4.170 -0.000 0.000 0.295 60 I C -2.285 173.808 176.117 -0.039 0.000 0.994 60 I CA -2.870 58.426 61.300 -0.006 0.000 1.144 60 I CB 1.439 39.438 38.000 -0.003 0.000 1.314 60 I HN -0.229 nan 8.210 nan 0.000 0.445 61 P HA 0.086 nan 4.420 nan 0.000 0.265 61 P C 1.161 178.434 177.300 -0.043 0.000 1.193 61 P CA 0.111 63.186 63.100 -0.042 0.000 0.765 61 P CB 0.700 32.373 31.700 -0.046 0.000 0.823 62 G N 3.266 112.044 108.800 -0.037 0.000 2.475 62 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 62 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 62 G C 1.525 176.409 174.900 -0.026 0.000 1.125 62 G CA 0.417 45.499 45.100 -0.030 0.000 0.755 62 G HN 0.496 nan 8.290 nan 0.000 0.565 63 R N -0.191 120.292 120.500 -0.028 0.000 2.152 63 R HA 0.088 4.428 4.340 -0.000 0.000 0.232 63 R C 2.240 178.503 176.300 -0.062 0.000 1.117 63 R CA 0.883 56.965 56.100 -0.029 0.000 0.981 63 R CB -0.215 30.069 30.300 -0.027 0.000 0.870 63 R HN 0.430 nan 8.270 nan 0.000 0.451 64 L N 0.147 121.329 121.223 -0.069 0.000 2.307 64 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 64 L C 2.177 178.990 176.870 -0.095 0.000 1.099 64 L CA 0.148 54.933 54.840 -0.093 0.000 0.816 64 L CB -0.144 41.872 42.059 -0.071 0.000 0.952 64 L HN 0.207 nan 8.230 nan 0.000 0.455 65 L N 0.470 121.657 121.223 -0.060 0.000 2.021 65 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 65 L C -0.178 176.685 176.870 -0.011 0.000 1.074 65 L CA 1.815 56.635 54.840 -0.033 0.000 0.760 65 L CB -1.846 40.195 42.059 -0.031 0.000 0.889 65 L HN 0.269 nan 8.230 nan 0.000 0.433 66 P HA -0.182 nan 4.420 nan 0.000 0.218 66 P C 0.998 178.243 177.300 -0.093 0.000 1.149 66 P CA 1.160 64.284 63.100 0.040 0.000 0.817 66 P CB -0.050 31.715 31.700 0.109 0.000 0.785 67 Q N -0.759 118.739 119.800 -0.504 0.000 2.247 67 Q HA 0.121 4.461 4.340 -0.000 0.000 0.204 67 Q C -0.244 175.526 176.000 -0.384 0.000 0.872 67 Q CA 0.029 55.390 55.803 -0.736 0.000 0.951 67 Q CB -0.321 27.822 28.738 -0.992 0.000 1.099 67 Q HN 0.099 nan 8.270 nan 0.000 0.501 68 T N -2.064 112.381 114.554 -0.182 0.000 2.841 68 T HA 0.405 4.755 4.350 -0.000 0.000 0.283 68 T C -0.857 173.858 174.700 0.024 0.000 1.000 68 T CA -0.879 61.157 62.100 -0.106 0.000 0.977 68 T CB 2.077 70.926 68.868 -0.032 0.000 0.979 68 T HN 0.174 nan 8.240 nan 0.000 0.446 69 D N 2.390 122.799 120.400 0.015 0.000 2.358 69 D HA 0.318 4.958 4.640 -0.000 0.000 0.244 69 D C -1.334 175.059 176.300 0.156 0.000 1.163 69 D CA -1.930 52.175 54.000 0.176 0.000 0.945 69 D CB 0.987 41.881 40.800 0.156 0.000 1.152 69 D HN 0.191 nan 8.370 nan 0.000 0.451 70 P HA -0.174 nan 4.420 nan 0.000 0.216 70 P C 1.139 178.507 177.300 0.113 0.000 1.150 70 P CA 1.543 64.750 63.100 0.180 0.000 0.837 70 P CB -0.025 31.792 31.700 0.195 0.000 0.786 71 S N -1.890 113.866 115.700 0.093 0.000 2.368 71 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 71 S C 1.920 176.515 174.600 -0.010 0.000 1.029 71 S CA 1.954 60.175 58.200 0.034 0.000 0.988 71 S CB -1.971 61.260 63.200 0.052 0.000 0.838 71 S HN 0.098 nan 8.310 nan 0.000 0.462 72 T N 2.381 116.939 114.554 0.007 0.000 2.788 72 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 72 T C 1.966 176.653 174.700 -0.022 0.000 1.044 72 T CA 1.470 63.559 62.100 -0.018 0.000 1.139 72 T CB -0.291 68.570 68.868 -0.012 0.000 0.867 72 T HN 0.467 nan 8.240 nan 0.000 0.454 73 R N 0.569 121.082 120.500 0.023 0.000 2.081 73 R HA 0.050 4.389 4.340 -0.000 0.000 0.235 73 R C 2.426 178.697 176.300 -0.048 0.000 1.131 73 R CA 1.048 57.191 56.100 0.071 0.000 0.960 73 R CB -0.566 29.875 30.300 0.235 0.000 0.856 73 R HN 0.350 nan 8.270 nan 0.000 0.436 74 L N 0.086 121.186 121.223 -0.205 0.000 2.093 74 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 74 L C 2.677 179.371 176.870 -0.294 0.000 1.085 74 L CA 1.123 55.689 54.840 -0.456 0.000 0.755 74 L CB -0.538 41.267 42.059 -0.423 0.000 0.904 74 L HN 0.237 nan 8.230 nan 0.000 0.435 75 A N 0.337 123.054 122.820 -0.173 0.000 1.858 75 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 75 A C 2.253 179.761 177.584 -0.127 0.000 1.190 75 A CA 1.477 53.435 52.037 -0.131 0.000 0.617 75 A CB -0.770 18.177 19.000 -0.089 0.000 0.827 75 A HN 0.324 nan 8.150 nan 0.000 0.443 76 L N -0.705 120.456 121.223 -0.103 0.000 2.012 76 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 76 L C 2.828 179.607 176.870 -0.151 0.000 1.073 76 L CA 1.891 56.686 54.840 -0.075 0.000 0.748 76 L CB -1.062 40.966 42.059 -0.052 0.000 0.891 76 L HN 0.354 nan 8.230 nan 0.000 0.431 77 T N -0.149 114.247 114.554 -0.263 0.000 2.720 77 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 77 T C 1.993 176.276 174.700 -0.694 0.000 1.037 77 T CA 1.388 63.156 62.100 -0.554 0.000 1.144 77 T CB -0.284 68.174 68.868 -0.684 0.000 0.864 77 T HN 0.466 nan 8.240 nan 0.000 0.444 78 A N 1.433 124.012 122.820 -0.402 0.000 1.873 78 A HA 0.185 4.505 4.320 -0.000 0.000 0.215 78 A C 2.668 180.207 177.584 -0.075 0.000 1.186 78 A CA 1.818 53.753 52.037 -0.170 0.000 0.616 78 A CB -1.171 17.754 19.000 -0.126 0.000 0.823 78 A HN 0.503 nan 8.150 nan 0.000 0.442 79 A N 0.050 122.812 122.820 -0.097 0.000 1.877 79 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 79 A C 1.842 179.382 177.584 -0.072 0.000 1.186 79 A CA 2.275 54.270 52.037 -0.070 0.000 0.620 79 A CB -0.865 18.108 19.000 -0.046 0.000 0.822 79 A HN 0.559 nan 8.150 nan 0.000 0.443 80 D N -1.429 118.944 120.400 -0.044 0.000 2.116 80 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 80 D C 1.699 178.063 176.300 0.106 0.000 0.998 80 D CA 1.644 55.653 54.000 0.014 0.000 0.836 80 D CB -0.213 40.584 40.800 -0.005 0.000 0.951 80 D HN 0.571 nan 8.370 nan 0.000 0.449 81 W N 0.877 122.188 121.300 0.017 0.000 2.363 81 W HA 0.069 4.729 4.660 -0.000 0.000 0.296 81 W C 2.533 179.041 176.519 -0.018 0.000 1.212 81 W CA 1.013 58.365 57.345 0.011 0.000 1.260 81 W CB -1.289 28.179 29.460 0.013 0.000 1.131 81 W HN 0.110 nan 8.180 nan 0.000 0.530 82 A N 0.020 122.945 122.820 0.174 0.000 1.898 82 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 82 A C 2.174 179.772 177.584 0.023 0.000 1.181 82 A CA 1.417 53.493 52.037 0.064 0.000 0.620 82 A CB -0.988 18.012 19.000 0.000 0.000 0.819 82 A HN 0.212 nan 8.150 nan 0.000 0.442 83 L N -0.185 121.023 121.223 -0.025 0.000 2.046 83 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 83 L C 2.968 179.836 176.870 -0.004 0.000 1.077 83 L CA 1.844 56.646 54.840 -0.064 0.000 0.747 83 L CB -0.524 41.422 42.059 -0.187 0.000 0.896 83 L HN 0.735 nan 8.230 nan 0.000 0.432 84 Q N -0.842 118.987 119.800 0.050 0.000 2.378 84 Q HA -0.195 4.145 4.340 -0.000 0.000 0.205 84 Q C 1.483 177.516 176.000 0.054 0.000 0.954 84 Q CA 1.360 57.201 55.803 0.064 0.000 0.901 84 Q CB -0.231 28.573 28.738 0.110 0.000 0.981 84 Q HN 0.359 nan 8.270 nan 0.000 0.483 85 D N 1.562 122.002 120.400 0.067 0.000 2.144 85 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 85 D C 1.439 177.761 176.300 0.037 0.000 0.978 85 D CA 1.460 55.498 54.000 0.062 0.000 0.833 85 D CB -0.074 40.785 40.800 0.099 0.000 0.961 85 D HN 0.379 nan 8.370 nan 0.000 0.470 86 A N -0.507 122.329 122.820 0.026 0.000 2.278 86 A HA 0.235 4.555 4.320 -0.000 0.000 0.212 86 A C 0.626 178.194 177.584 -0.026 0.000 1.213 86 A CA 0.056 52.088 52.037 -0.009 0.000 0.840 86 A CB -0.288 18.706 19.000 -0.010 0.000 0.866 86 A HN 0.129 nan 8.150 nan 0.000 0.489 87 K N -1.464 118.929 120.400 -0.011 0.000 3.077 87 K HA -0.199 4.121 4.320 -0.000 0.000 0.264 87 K C 0.003 176.593 176.600 -0.016 0.000 1.008 87 K CA 0.949 57.229 56.287 -0.011 0.000 0.740 87 K CB -2.286 30.202 32.500 -0.020 0.000 1.273 87 K HN 0.792 nan 8.250 nan 0.000 0.477 88 A N 0.925 123.735 122.820 -0.017 0.000 2.288 88 A HA 0.505 4.824 4.320 -0.000 0.000 0.320 88 A C -0.779 176.796 177.584 -0.014 0.000 1.217 88 A CA -0.551 51.472 52.037 -0.023 0.000 0.840 88 A CB 0.949 19.927 19.000 -0.037 0.000 1.179 88 A HN 0.192 nan 8.150 nan 0.000 0.504 89 D N 3.504 123.901 120.400 -0.005 0.000 2.441 89 D HA 0.444 5.084 4.640 -0.000 0.000 0.231 89 D C -1.940 174.366 176.300 0.010 0.000 1.073 89 D CA -1.994 52.012 54.000 0.010 0.000 0.850 89 D CB 1.635 42.444 40.800 0.014 0.000 1.062 89 D HN 0.125 nan 8.370 nan 0.000 0.524 90 P HA -0.134 nan 4.420 nan 0.000 0.218 90 P C 0.686 177.996 177.300 0.016 0.000 1.146 90 P CA 1.035 64.150 63.100 0.024 0.000 0.813 90 P CB 0.323 32.068 31.700 0.075 0.000 0.778 91 E N -1.297 118.915 120.200 0.021 0.000 2.347 91 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 91 E C 1.473 178.074 176.600 0.002 0.000 1.008 91 E CA 0.601 57.006 56.400 0.007 0.000 0.852 91 E CB -0.234 29.473 29.700 0.010 0.000 0.783 91 E HN 0.117 nan 8.360 nan 0.000 0.505 92 S N 0.070 115.772 115.700 0.003 0.000 2.572 92 S HA 0.195 4.665 4.470 -0.000 0.000 0.228 92 S C 0.117 174.716 174.600 -0.001 0.000 0.963 92 S CA -0.244 57.957 58.200 0.001 0.000 0.939 92 S CB 0.134 63.336 63.200 0.003 0.000 0.804 92 S HN 0.026 nan 8.310 nan 0.000 0.480 93 L N 0.538 121.759 121.223 -0.004 0.000 2.309 93 L HA 0.510 4.850 4.340 -0.000 0.000 0.261 93 L C -0.094 176.771 176.870 -0.007 0.000 1.021 93 L CA -1.051 53.787 54.840 -0.004 0.000 0.823 93 L CB 1.771 43.827 42.059 -0.005 0.000 1.366 93 L HN -0.157 nan 8.230 nan 0.000 0.423 94 T N 0.603 115.158 114.554 0.002 0.000 2.799 94 T HA -0.004 4.346 4.350 -0.000 0.000 0.296 94 T C 0.787 175.476 174.700 -0.019 0.000 0.947 94 T CA -0.352 61.750 62.100 0.003 0.000 1.141 94 T CB 0.571 69.465 68.868 0.042 0.000 0.891 94 T HN 0.746 nan 8.240 nan 0.000 0.533 95 D N 3.157 123.503 120.400 -0.090 0.000 2.149 95 D HA -0.259 4.381 4.640 -0.000 0.000 0.194 95 D C 1.308 177.523 176.300 -0.142 0.000 1.001 95 D CA 1.830 55.731 54.000 -0.164 0.000 0.849 95 D CB -0.435 40.185 40.800 -0.300 0.000 0.939 95 D HN 0.651 nan 8.370 nan 0.000 0.449 96 Y N 0.921 121.222 120.300 0.002 0.000 2.509 96 Y HA 0.012 4.562 4.550 -0.000 0.000 0.293 96 Y C 1.523 177.423 175.900 0.001 0.000 1.133 96 Y CA 0.798 58.899 58.100 0.001 0.000 1.283 96 Y CB -0.139 38.322 38.460 0.001 0.000 1.001 96 Y HN 0.004 nan 8.280 nan 0.000 0.555 97 D N -0.381 120.094 120.400 0.126 0.000 2.340 97 D HA 0.077 4.717 4.640 -0.000 0.000 0.220 97 D C 0.042 176.369 176.300 0.045 0.000 1.039 97 D CA 0.567 54.613 54.000 0.076 0.000 0.866 97 D CB 0.020 40.851 40.800 0.052 0.000 0.913 97 D HN 0.279 nan 8.370 nan 0.000 0.523 98 M N 0.559 120.182 119.600 0.040 0.000 2.085 98 M HA 0.439 4.919 4.480 -0.000 0.000 0.309 98 M C 0.305 176.621 176.300 0.027 0.000 0.947 98 M CA -0.507 54.805 55.300 0.020 0.000 0.918 98 M CB 2.593 35.195 32.600 0.003 0.000 1.504 98 M HN -0.220 nan 8.290 nan 0.000 0.420 99 G N 1.825 110.640 108.800 0.026 0.000 2.537 99 G HA2 0.783 4.743 3.960 -0.000 0.000 0.323 99 G HA3 0.783 4.743 3.960 -0.000 0.000 0.323 99 G C -1.326 173.582 174.900 0.014 0.000 1.207 99 G CA -0.582 44.536 45.100 0.030 0.000 0.976 99 G HN 0.480 nan 8.290 nan 0.000 0.487 100 V N 0.188 120.108 119.914 0.010 0.000 2.525 100 V HA 0.483 4.603 4.120 -0.000 0.000 0.299 100 V C -0.677 175.403 176.094 -0.024 0.000 1.034 100 V CA -0.615 61.679 62.300 -0.011 0.000 0.863 100 V CB 1.703 33.516 31.823 -0.017 0.000 0.999 100 V HN 0.543 nan 8.190 nan 0.000 0.423 101 V N 4.368 124.263 119.914 -0.031 0.000 2.409 101 V HA 0.697 4.817 4.120 -0.000 0.000 0.290 101 V C 0.196 176.237 176.094 -0.089 0.000 1.017 101 V CA -0.226 62.032 62.300 -0.071 0.000 0.841 101 V CB 1.914 33.728 31.823 -0.015 0.000 1.003 101 V HN 1.041 nan 8.190 nan 0.000 0.426 102 T N 1.941 116.422 114.554 -0.122 0.000 2.888 102 T HA 0.950 5.300 4.350 -0.000 0.000 0.288 102 T C -0.370 174.252 174.700 -0.130 0.000 1.063 102 T CA -0.521 61.513 62.100 -0.111 0.000 1.010 102 T CB 2.392 71.198 68.868 -0.102 0.000 1.214 102 T HN 1.005 nan 8.240 nan 0.000 0.533 103 A N 1.117 123.873 122.820 -0.108 0.000 2.401 103 A HA 0.821 5.141 4.320 -0.000 0.000 0.310 103 A C -0.786 176.744 177.584 -0.089 0.000 1.075 103 A CA -0.853 51.118 52.037 -0.111 0.000 0.746 103 A CB 1.322 20.264 19.000 -0.098 0.000 1.277 103 A HN 0.806 nan 8.150 nan 0.000 0.425 104 N N 0.134 118.784 118.700 -0.083 0.000 2.397 104 N HA 0.553 5.293 4.740 -0.000 0.000 0.291 104 N C 0.260 175.757 175.510 -0.021 0.000 1.065 104 N CA 0.312 53.343 53.050 -0.032 0.000 0.884 104 N CB 2.278 40.759 38.487 -0.011 0.000 1.551 104 N HN 0.639 nan 8.380 nan 0.000 0.487 105 A N 1.750 124.555 122.820 -0.025 0.000 1.881 105 A HA 0.085 4.405 4.320 -0.000 0.000 0.210 105 A C 1.645 179.208 177.584 -0.035 0.000 1.239 105 A CA 0.802 52.782 52.037 -0.095 0.000 0.629 105 A CB -0.346 18.572 19.000 -0.138 0.000 0.906 105 A HN 0.730 nan 8.150 nan 0.000 0.460 106 C N -0.934 118.351 119.300 -0.026 0.000 2.634 106 C HA 0.514 4.974 4.460 -0.000 0.000 0.268 106 C C 1.645 176.777 174.990 0.237 0.000 1.322 106 C CA -0.276 58.763 59.018 0.036 0.000 1.737 106 C CB -1.254 26.408 27.740 -0.130 0.000 1.976 106 C HN 1.098 nan 8.230 nan 0.000 0.547 107 G N 0.580 109.460 108.800 0.134 0.000 2.697 107 G HA2 0.066 4.026 3.960 -0.000 0.000 0.240 107 G HA3 0.066 4.026 3.960 -0.000 0.000 0.240 107 G C 0.185 175.146 174.900 0.101 0.000 1.346 107 G CA -0.283 44.753 45.100 -0.107 0.000 0.887 107 G HN 0.936 nan 8.290 nan 0.000 0.569 108 G N -0.988 107.888 108.800 0.125 0.000 3.209 108 G HA2 0.493 4.453 3.960 -0.000 0.000 0.274 108 G HA3 0.493 4.453 3.960 -0.000 0.000 0.274 108 G C 0.706 175.886 174.900 0.467 0.000 0.850 108 G CA 0.651 45.910 45.100 0.266 0.000 1.907 108 G HN 0.666 nan 8.290 nan 0.000 0.591 109 F N 1.601 121.723 119.950 0.286 0.000 2.113 109 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 109 F C 2.207 178.148 175.800 0.235 0.000 1.103 109 F CA 1.710 59.846 58.000 0.226 0.000 1.248 109 F CB 0.084 39.122 39.000 0.063 0.000 0.999 109 F HN 0.500 nan 8.300 nan 0.000 0.475 110 D N -0.733 119.853 120.400 0.310 0.000 2.133 110 D HA -0.316 4.324 4.640 -0.000 0.000 0.195 110 D C 2.208 178.606 176.300 0.163 0.000 0.997 110 D CA 1.629 55.778 54.000 0.248 0.000 0.840 110 D CB -0.449 40.505 40.800 0.257 0.000 0.947 110 D HN 0.284 nan 8.370 nan 0.000 0.452 111 F N 0.278 120.280 119.950 0.088 0.000 2.084 111 F HA -0.105 4.422 4.527 -0.000 0.000 0.296 111 F C 2.579 178.386 175.800 0.012 0.000 1.111 111 F CA 1.757 59.793 58.000 0.059 0.000 1.224 111 F CB -0.877 38.173 39.000 0.084 0.000 0.991 111 F HN -0.052 nan 8.300 nan 0.000 0.471 112 T N -1.419 113.259 114.554 0.208 0.000 2.867 112 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 112 T C 2.064 176.821 174.700 0.095 0.000 1.057 112 T CA 1.729 63.828 62.100 -0.002 0.000 1.136 112 T CB -0.693 67.909 68.868 -0.443 0.000 0.874 112 T HN 0.602 nan 8.240 nan 0.000 0.466 113 H N 0.081 119.059 119.070 -0.153 0.000 2.321 113 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 113 H C 2.570 177.961 175.328 0.104 0.000 1.087 113 H CA 1.156 57.239 56.048 0.060 0.000 1.319 113 H CB 0.139 29.911 29.762 0.017 0.000 1.379 113 H HN 0.283 nan 8.280 nan 0.000 0.501 114 R N 0.193 120.664 120.500 -0.049 0.000 2.081 114 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 114 R C 2.369 178.603 176.300 -0.110 0.000 1.131 114 R CA 1.361 57.354 56.100 -0.178 0.000 0.960 114 R CB 0.032 30.169 30.300 -0.272 0.000 0.856 114 R HN 0.426 nan 8.270 nan 0.000 0.436 115 E N 0.186 120.309 120.200 -0.129 0.000 2.106 115 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 115 E C 1.834 178.402 176.600 -0.052 0.000 0.984 115 E CA 1.101 57.417 56.400 -0.140 0.000 0.806 115 E CB -0.218 29.379 29.700 -0.172 0.000 0.750 115 E HN 0.255 nan 8.360 nan 0.000 0.458 116 F N 1.220 121.180 119.950 0.017 0.000 2.102 116 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 116 F C 2.698 178.611 175.800 0.187 0.000 1.105 116 F CA 1.452 59.536 58.000 0.140 0.000 1.239 116 F CB -0.204 38.919 39.000 0.205 0.000 0.991 116 F HN -0.037 nan 8.300 nan 0.000 0.474 117 R N 0.750 121.434 120.500 0.306 0.000 2.073 117 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 117 R C 2.132 178.496 176.300 0.106 0.000 1.134 117 R CA 1.664 57.872 56.100 0.180 0.000 0.952 117 R CB -0.145 30.182 30.300 0.045 0.000 0.850 117 R HN 0.209 nan 8.270 nan 0.000 0.433 118 K N 0.527 120.938 120.400 0.019 0.000 2.097 118 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 118 K C 2.177 178.738 176.600 -0.066 0.000 1.049 118 K CA 1.169 57.434 56.287 -0.037 0.000 0.933 118 K CB -0.266 32.183 32.500 -0.085 0.000 0.717 118 K HN 0.260 nan 8.250 nan 0.000 0.442 119 L N -0.228 120.932 121.223 -0.104 0.000 2.012 119 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 119 L C 1.736 178.377 176.870 -0.381 0.000 1.073 119 L CA 1.748 56.417 54.840 -0.285 0.000 0.748 119 L CB -0.172 41.646 42.059 -0.401 0.000 0.891 119 L HN 0.337 nan 8.230 nan 0.000 0.431 120 W N -1.239 120.053 121.300 -0.013 0.000 2.770 120 W HA 0.016 4.676 4.660 -0.000 0.000 0.256 120 W C 2.576 179.084 176.519 -0.019 0.000 1.291 120 W CA 0.367 57.706 57.345 -0.010 0.000 1.396 120 W CB 0.022 29.484 29.460 0.003 0.000 1.114 120 W HN 0.043 nan 8.180 nan 0.000 0.637 121 S N -0.261 115.515 115.700 0.126 0.000 2.412 121 S HA -0.060 4.410 4.470 -0.000 0.000 0.223 121 S C 1.570 176.177 174.600 0.012 0.000 1.048 121 S CA 0.919 59.160 58.200 0.069 0.000 0.954 121 S CB 0.043 63.270 63.200 0.046 0.000 0.840 121 S HN 0.127 nan 8.310 nan 0.000 0.503 122 E N 0.218 120.401 120.200 -0.027 0.000 2.256 122 E HA 0.413 4.763 4.350 -0.000 0.000 0.198 122 E C 1.068 177.619 176.600 -0.082 0.000 0.908 122 E CA 0.614 56.985 56.400 -0.049 0.000 0.915 122 E CB 0.072 29.739 29.700 -0.056 0.000 0.890 122 E HN 0.421 nan 8.360 nan 0.000 0.484 123 G N 1.116 109.838 108.800 -0.130 0.000 2.351 123 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.353 123 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.353 123 G C -2.432 172.345 174.900 -0.204 0.000 1.358 123 G CA -0.291 44.700 45.100 -0.181 0.000 0.995 123 G HN -0.181 nan 8.290 nan 0.000 0.611 124 P HA -0.101 nan 4.420 nan 0.000 0.218 124 P C 1.342 178.548 177.300 -0.156 0.000 1.148 124 P CA 1.243 64.216 63.100 -0.211 0.000 0.822 124 P CB 0.085 31.662 31.700 -0.204 0.000 0.784 125 K N 0.421 120.743 120.400 -0.130 0.000 2.360 125 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 125 K C 2.167 178.704 176.600 -0.104 0.000 1.046 125 K CA 1.573 57.797 56.287 -0.106 0.000 0.945 125 K CB -0.335 32.113 32.500 -0.087 0.000 0.750 125 K HN 0.261 nan 8.250 nan 0.000 0.464 126 S N 0.008 115.641 115.700 -0.112 0.000 2.558 126 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 126 S C 0.760 175.289 174.600 -0.118 0.000 0.975 126 S CA -0.484 57.654 58.200 -0.104 0.000 0.912 126 S CB -0.062 63.081 63.200 -0.095 0.000 0.776 126 S HN -0.108 nan 8.310 nan 0.000 0.526 127 V N 3.029 122.863 119.914 -0.134 0.000 2.673 127 V HA 0.175 4.295 4.120 -0.000 0.000 0.303 127 V C 0.955 176.971 176.094 -0.130 0.000 1.046 127 V CA -0.088 62.128 62.300 -0.140 0.000 1.126 127 V CB 0.838 32.568 31.823 -0.156 0.000 0.934 127 V HN 0.557 nan 8.190 nan 0.000 0.487 128 S N 3.307 118.939 115.700 -0.114 0.000 2.568 128 S HA 0.071 4.541 4.470 -0.000 0.000 0.282 128 S C 1.139 175.625 174.600 -0.190 0.000 1.338 128 S CA -0.183 57.943 58.200 -0.123 0.000 1.045 128 S CB 1.233 64.452 63.200 0.032 0.000 0.873 128 S HN 0.922 nan 8.310 nan 0.000 0.516 129 V N 3.206 122.894 119.914 -0.376 0.000 3.380 129 V HA 0.074 4.194 4.120 -0.000 0.000 0.268 129 V C 0.968 176.844 176.094 -0.363 0.000 1.168 129 V CA 0.949 63.029 62.300 -0.368 0.000 1.156 129 V CB -1.463 30.108 31.823 -0.421 0.000 0.785 129 V HN 0.906 nan 8.190 nan 0.000 0.487 130 Y N 0.556 120.752 120.300 -0.174 0.000 2.497 130 Y HA 0.309 4.859 4.550 -0.000 0.000 0.265 130 Y C 2.322 177.813 175.900 -0.682 0.000 1.111 130 Y CA 0.152 57.873 58.100 -0.632 0.000 1.288 130 Y CB -0.418 37.727 38.460 -0.525 0.000 1.082 130 Y HN 0.359 nan 8.280 nan 0.000 0.536 131 E N 1.330 121.496 120.200 -0.057 0.000 2.273 131 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 131 E C 1.955 178.502 176.600 -0.089 0.000 1.002 131 E CA 1.609 58.040 56.400 0.050 0.000 0.828 131 E CB -0.275 29.465 29.700 0.068 0.000 0.747 131 E HN 0.376 nan 8.360 nan 0.000 0.491 132 S N -0.984 114.611 115.700 -0.176 0.000 2.474 132 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 132 S C 1.426 175.910 174.600 -0.193 0.000 0.997 132 S CA 0.940 59.071 58.200 -0.116 0.000 0.949 132 S CB -0.618 62.566 63.200 -0.027 0.000 0.766 132 S HN 0.536 nan 8.310 nan 0.000 0.517 133 F N -2.310 117.513 119.950 -0.212 0.000 2.974 133 F HA 0.766 5.293 4.527 -0.000 0.000 0.357 133 F C 1.537 177.335 175.800 -0.003 0.000 1.114 133 F CA -0.426 57.340 58.000 -0.390 0.000 1.099 133 F CB -0.080 38.732 39.000 -0.314 0.000 1.205 133 F HN 0.137 nan 8.300 nan 0.000 0.535 134 A N 0.270 122.857 122.820 -0.387 0.000 2.067 134 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 134 A C 1.783 179.327 177.584 -0.066 0.000 1.156 134 A CA 1.244 53.047 52.037 -0.389 0.000 0.683 134 A CB -0.902 17.335 19.000 -1.272 0.000 0.808 134 A HN 0.730 nan 8.150 nan 0.000 0.455 135 W N 1.012 122.274 121.300 -0.064 0.000 2.601 135 W HA 0.238 4.898 4.660 -0.000 0.000 0.292 135 W C 0.499 177.016 176.519 -0.003 0.000 1.153 135 W CA 0.188 57.537 57.345 0.007 0.000 1.448 135 W CB -0.653 28.823 29.460 0.028 0.000 1.113 135 W HN 0.266 nan 8.180 nan 0.000 0.548 136 F N 1.364 120.799 119.950 -0.859 0.000 2.637 136 F HA -0.058 4.468 4.527 -0.000 0.000 0.372 136 F C 0.730 175.986 175.800 -0.907 0.000 1.107 136 F CA -0.906 56.369 58.000 -1.209 0.000 1.325 136 F CB -0.941 37.732 39.000 -0.544 0.000 1.016 136 F HN 0.137 nan 8.300 nan 0.000 0.593 137 Y N 2.522 122.417 120.300 -0.675 0.000 2.365 137 Y HA -0.099 4.451 4.550 -0.000 0.000 0.287 137 Y C 2.362 177.873 175.900 -0.648 0.000 1.162 137 Y CA 1.628 59.400 58.100 -0.546 0.000 1.260 137 Y CB -1.153 37.080 38.460 -0.379 0.000 0.976 137 Y HN 0.772 nan 8.280 nan 0.000 0.548 138 A N -0.563 121.653 122.820 -1.007 0.000 2.208 138 A HA 0.006 4.326 4.320 -0.000 0.000 0.209 138 A C 2.340 179.435 177.584 -0.814 0.000 1.161 138 A CA 0.767 52.284 52.037 -0.867 0.000 0.782 138 A CB -0.968 17.561 19.000 -0.784 0.000 0.816 138 A HN 0.318 nan 8.150 nan 0.000 0.477 139 V N 1.206 120.545 119.914 -0.958 0.000 2.277 139 V HA -0.347 3.773 4.120 -0.000 0.000 0.253 139 V C 2.017 178.027 176.094 -0.140 0.000 1.067 139 V CA 2.820 64.963 62.300 -0.262 0.000 1.047 139 V CB -0.669 31.136 31.823 -0.029 0.000 0.649 139 V HN 0.677 nan 8.190 nan 0.000 0.447 140 N N -0.581 118.016 118.700 -0.171 0.000 2.331 140 N HA -0.094 4.646 4.740 -0.000 0.000 0.180 140 N C 1.783 177.235 175.510 -0.097 0.000 1.019 140 N CA 1.777 54.762 53.050 -0.108 0.000 0.881 140 N CB -0.503 37.923 38.487 -0.101 0.000 0.972 140 N HN 0.539 nan 8.380 nan 0.000 0.435 141 T N 0.055 114.532 114.554 -0.128 0.000 2.770 141 T HA -0.009 4.340 4.350 -0.000 0.000 0.263 141 T C 1.934 176.594 174.700 -0.067 0.000 1.039 141 T CA 1.297 63.339 62.100 -0.096 0.000 1.142 141 T CB -0.517 68.280 68.868 -0.117 0.000 0.868 141 T HN 0.343 nan 8.240 nan 0.000 0.435 142 G N 1.350 110.108 108.800 -0.070 0.000 2.433 142 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 142 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 142 G C 1.597 176.469 174.900 -0.047 0.000 1.186 142 G CA 0.568 45.645 45.100 -0.037 0.000 0.779 142 G HN 0.339 nan 8.290 nan 0.000 0.543 143 Q N 0.229 120.003 119.800 -0.043 0.000 2.061 143 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 143 Q C 2.738 178.711 176.000 -0.044 0.000 0.984 143 Q CA 1.012 56.785 55.803 -0.051 0.000 0.846 143 Q CB -0.396 28.321 28.738 -0.034 0.000 0.902 143 Q HN 0.577 nan 8.270 nan 0.000 0.421 144 I N 0.517 121.077 120.570 -0.016 0.000 2.286 144 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 144 I C 2.665 178.825 176.117 0.072 0.000 1.115 144 I CA 1.169 62.499 61.300 0.051 0.000 1.392 144 I CB -0.305 37.720 38.000 0.042 0.000 1.065 144 I HN 0.170 nan 8.210 nan 0.000 0.418 145 S N 1.260 116.969 115.700 0.015 0.000 2.356 145 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 145 S C 2.076 176.666 174.600 -0.017 0.000 1.032 145 S CA 1.263 59.468 58.200 0.008 0.000 1.005 145 S CB -0.325 62.868 63.200 -0.012 0.000 0.867 145 S HN 0.360 nan 8.310 nan 0.000 0.449 146 I N 1.017 121.556 120.570 -0.052 0.000 2.315 146 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 146 I C 2.941 178.990 176.117 -0.112 0.000 1.117 146 I CA 1.262 62.513 61.300 -0.081 0.000 1.404 146 I CB -0.366 37.572 38.000 -0.102 0.000 1.071 146 I HN 0.335 nan 8.210 nan 0.000 0.419 147 R N 0.041 120.446 120.500 -0.159 0.000 2.148 147 R HA -0.126 4.214 4.340 -0.000 0.000 0.227 147 R C 1.515 177.543 176.300 -0.453 0.000 1.103 147 R CA 1.181 57.093 56.100 -0.313 0.000 0.983 147 R CB 0.024 30.074 30.300 -0.416 0.000 0.874 147 R HN 0.464 nan 8.270 nan 0.000 0.451 148 H N -1.705 117.338 119.070 -0.045 0.000 2.672 148 H HA 0.185 4.741 4.556 -0.000 0.000 0.277 148 H C 0.661 175.962 175.328 -0.046 0.000 1.074 148 H CA 0.596 56.621 56.048 -0.040 0.000 1.173 148 H CB 1.263 31.004 29.762 -0.034 0.000 1.558 148 H HN 0.442 nan 8.280 nan 0.000 0.539 149 G N 2.045 110.849 108.800 0.006 0.000 2.249 149 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 149 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 149 G C 0.258 175.141 174.900 -0.029 0.000 1.036 149 G CA 0.126 45.209 45.100 -0.028 0.000 0.824 149 G HN 0.266 nan 8.290 nan 0.000 0.504 150 M N -0.350 119.250 119.600 0.000 0.000 2.105 150 M HA 0.351 4.831 4.480 -0.000 0.000 0.350 150 M C 1.380 177.666 176.300 -0.023 0.000 1.308 150 M CA -0.036 55.261 55.300 -0.006 0.000 1.108 150 M CB 0.878 33.489 32.600 0.019 0.000 1.622 150 M HN 0.162 nan 8.290 nan 0.000 0.468 151 R N 1.632 122.104 120.500 -0.047 0.000 2.437 151 R HA 0.217 4.556 4.340 -0.000 0.000 0.257 151 R C 0.996 177.362 176.300 0.110 0.000 0.927 151 R CA -0.339 55.745 56.100 -0.025 0.000 1.078 151 R CB 0.614 30.793 30.300 -0.203 0.000 1.161 151 R HN 0.855 nan 8.270 nan 0.000 0.529 152 G N 2.368 111.229 108.800 0.102 0.000 2.683 152 G HA2 0.150 4.110 3.960 -0.000 0.000 0.260 152 G HA3 0.150 4.110 3.960 -0.000 0.000 0.260 152 G C -2.346 172.611 174.900 0.095 0.000 1.238 152 G CA -0.888 44.292 45.100 0.133 0.000 0.934 152 G HN -0.104 nan 8.290 nan 0.000 0.534 153 P HA 0.174 nan 4.420 nan 0.000 0.262 153 P C -0.433 176.908 177.300 0.068 0.000 1.199 153 P CA 0.421 63.561 63.100 0.067 0.000 0.763 153 P CB 0.849 32.582 31.700 0.056 0.000 0.790 154 S N 1.381 117.115 115.700 0.056 0.000 2.709 154 S HA 0.819 5.289 4.470 -0.000 0.000 0.302 154 S C -0.537 174.064 174.600 0.002 0.000 1.127 154 S CA -0.552 57.665 58.200 0.029 0.000 0.905 154 S CB 2.019 65.222 63.200 0.005 0.000 1.151 154 S HN 0.437 nan 8.310 nan 0.000 0.510 155 S N -0.793 114.863 115.700 -0.074 0.000 2.636 155 S HA 0.732 5.202 4.470 -0.000 0.000 0.266 155 S C -2.165 172.313 174.600 -0.203 0.000 1.147 155 S CA -0.243 57.862 58.200 -0.157 0.000 0.815 155 S CB 1.125 64.150 63.200 -0.292 0.000 1.119 155 S HN 1.260 nan 8.310 nan 0.000 0.470 156 A N 2.050 124.742 122.820 -0.212 0.000 2.408 156 A HA 0.767 5.087 4.320 -0.000 0.000 0.295 156 A C -1.539 175.925 177.584 -0.200 0.000 1.040 156 A CA -0.486 51.430 52.037 -0.202 0.000 0.707 156 A CB 0.735 19.614 19.000 -0.203 0.000 1.235 156 A HN 0.681 nan 8.150 nan 0.000 0.418 157 L N 1.716 122.820 121.223 -0.198 0.000 2.330 157 L HA 0.804 5.144 4.340 -0.000 0.000 0.271 157 L C -0.783 175.977 176.870 -0.184 0.000 1.013 157 L CA -1.204 53.526 54.840 -0.183 0.000 0.816 157 L CB 2.133 44.088 42.059 -0.174 0.000 1.287 157 L HN 0.400 nan 8.230 nan 0.000 0.435 158 V N 1.436 121.220 119.914 -0.216 0.000 2.482 158 V HA 0.668 4.788 4.120 -0.000 0.000 0.295 158 V C -0.092 175.788 176.094 -0.358 0.000 1.026 158 V CA -0.246 61.886 62.300 -0.280 0.000 0.856 158 V CB 1.488 33.091 31.823 -0.366 0.000 1.001 158 V HN 0.869 nan 8.190 nan 0.000 0.424 159 A N 3.456 126.026 122.820 -0.417 0.000 3.241 159 A HA 0.496 4.816 4.320 -0.000 0.000 0.198 159 A C 0.347 177.618 177.584 -0.522 0.000 1.003 159 A CA 0.110 51.687 52.037 -0.767 0.000 1.134 159 A CB 0.057 18.657 19.000 -0.668 0.000 1.289 159 A HN 0.832 nan 8.150 nan 0.000 0.623 160 E N -0.394 119.613 120.200 -0.322 0.000 3.500 160 E HA -0.403 3.947 4.350 -0.000 0.000 0.337 160 E C 1.089 177.658 176.600 -0.053 0.000 1.533 160 E CA 2.112 58.441 56.400 -0.119 0.000 1.949 160 E CB -0.598 29.071 29.700 -0.052 0.000 1.853 160 E HN 0.718 nan 8.360 nan 0.000 0.459 161 Q N 0.003 119.798 119.800 -0.008 0.000 2.500 161 Q HA 0.040 4.380 4.340 -0.000 0.000 0.213 161 Q C 1.662 177.640 176.000 -0.038 0.000 0.974 161 Q CA 1.513 57.293 55.803 -0.038 0.000 0.918 161 Q CB -0.117 28.550 28.738 -0.119 0.000 0.980 161 Q HN 0.447 nan 8.270 nan 0.000 0.505 162 A N -0.623 122.175 122.820 -0.037 0.000 1.975 162 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 162 A C 2.142 179.705 177.584 -0.036 0.000 1.170 162 A CA 0.861 52.900 52.037 0.003 0.000 0.656 162 A CB -0.942 18.111 19.000 0.089 0.000 0.821 162 A HN 0.530 nan 8.150 nan 0.000 0.449 163 G N 0.290 109.028 108.800 -0.104 0.000 2.574 163 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 163 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 163 G C 1.574 176.435 174.900 -0.066 0.000 1.173 163 G CA 1.477 46.511 45.100 -0.110 0.000 0.772 163 G HN 0.727 nan 8.290 nan 0.000 0.585 164 G N 0.270 109.039 108.800 -0.052 0.000 2.442 164 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 164 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 164 G C 1.742 176.625 174.900 -0.028 0.000 1.141 164 G CA 1.025 46.099 45.100 -0.043 0.000 0.763 164 G HN 0.371 nan 8.290 nan 0.000 0.554 165 L N 0.854 122.069 121.223 -0.013 0.000 2.027 165 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 165 L C 2.295 179.174 176.870 0.016 0.000 1.074 165 L CA 1.691 56.533 54.840 0.004 0.000 0.745 165 L CB -0.491 41.580 42.059 0.021 0.000 0.898 165 L HN 0.086 nan 8.230 nan 0.000 0.433 166 D N -0.491 119.920 120.400 0.020 0.000 2.123 166 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 166 D C 2.197 178.523 176.300 0.042 0.000 0.992 166 D CA 1.448 55.471 54.000 0.038 0.000 0.833 166 D CB -0.151 40.668 40.800 0.032 0.000 0.954 166 D HN 0.405 nan 8.370 nan 0.000 0.455 167 A N 0.487 123.308 122.820 0.002 0.000 1.902 167 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 167 A C 2.119 179.725 177.584 0.036 0.000 1.181 167 A CA 0.960 52.991 52.037 -0.009 0.000 0.623 167 A CB -0.650 18.314 19.000 -0.060 0.000 0.818 167 A HN 0.157 nan 8.150 nan 0.000 0.443 168 L N -0.160 121.073 121.223 0.016 0.000 2.131 168 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 168 L C 2.614 179.506 176.870 0.038 0.000 1.092 168 L CA 1.788 56.638 54.840 0.016 0.000 0.759 168 L CB -1.069 40.988 42.059 -0.004 0.000 0.903 168 L HN 0.410 nan 8.230 nan 0.000 0.435 169 G N -2.492 106.340 108.800 0.052 0.000 2.394 169 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.215 169 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.215 169 G C 1.586 176.525 174.900 0.065 0.000 1.165 169 G CA 0.765 45.895 45.100 0.051 0.000 0.784 169 G HN 0.498 nan 8.290 nan 0.000 0.535 170 H N 0.824 119.891 119.070 -0.005 0.000 2.353 170 H HA 0.082 4.638 4.556 -0.000 0.000 0.300 170 H C 2.705 178.027 175.328 -0.009 0.000 1.090 170 H CA 1.754 57.798 56.048 -0.008 0.000 1.327 170 H CB 0.006 29.759 29.762 -0.015 0.000 1.383 170 H HN 0.305 nan 8.280 nan 0.000 0.508 171 A N 0.822 123.738 122.820 0.160 0.000 1.877 171 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 171 A C 2.376 179.978 177.584 0.030 0.000 1.186 171 A CA 1.744 53.836 52.037 0.091 0.000 0.620 171 A CB -0.731 18.301 19.000 0.053 0.000 0.822 171 A HN 0.542 nan 8.150 nan 0.000 0.443 172 R N -0.447 120.064 120.500 0.019 0.000 2.091 172 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 172 R C 2.390 178.678 176.300 -0.018 0.000 1.136 172 R CA 1.817 57.919 56.100 0.003 0.000 0.959 172 R CB -0.337 29.968 30.300 0.008 0.000 0.856 172 R HN 0.530 nan 8.270 nan 0.000 0.437 173 R N -0.442 120.029 120.500 -0.048 0.000 2.073 173 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 173 R C 1.798 178.047 176.300 -0.085 0.000 1.134 173 R CA 2.147 58.196 56.100 -0.085 0.000 0.952 173 R CB -0.343 29.862 30.300 -0.160 0.000 0.850 173 R HN 0.278 nan 8.270 nan 0.000 0.433 174 T N 1.230 115.730 114.554 -0.089 0.000 2.746 174 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 174 T C 1.803 176.492 174.700 -0.018 0.000 1.039 174 T CA 1.524 63.595 62.100 -0.049 0.000 1.142 174 T CB -0.120 68.749 68.868 0.003 0.000 0.866 174 T HN 0.218 nan 8.240 nan 0.000 0.444 175 I N 0.698 121.262 120.570 -0.009 0.000 2.179 175 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 175 I C 2.628 178.741 176.117 -0.006 0.000 1.088 175 I CA 1.286 62.585 61.300 -0.002 0.000 1.357 175 I CB -0.354 37.647 38.000 0.003 0.000 1.051 175 I HN 0.114 nan 8.210 nan 0.000 0.409 176 R N 0.587 121.080 120.500 -0.012 0.000 2.285 176 R HA -0.044 4.296 4.340 -0.000 0.000 0.213 176 R C 1.928 178.219 176.300 -0.015 0.000 1.068 176 R CA 0.607 56.700 56.100 -0.011 0.000 1.004 176 R CB -0.162 30.131 30.300 -0.013 0.000 0.873 176 R HN 0.421 nan 8.270 nan 0.000 0.467 177 R N -0.893 119.594 120.500 -0.021 0.000 2.312 177 R HA 0.100 4.440 4.340 -0.000 0.000 0.205 177 R C 1.073 177.364 176.300 -0.015 0.000 0.904 177 R CA 0.676 56.763 56.100 -0.022 0.000 1.052 177 R CB 1.005 31.285 30.300 -0.033 0.000 1.014 177 R HN 0.358 nan 8.270 nan 0.000 0.503 178 G N -0.090 108.705 108.800 -0.008 0.000 3.246 178 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 178 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 178 G C 0.098 175.001 174.900 0.006 0.000 0.978 178 G CA -0.624 44.474 45.100 -0.003 0.000 0.825 178 G HN 0.151 nan 8.290 nan 0.000 0.546 179 T N 3.293 117.852 114.554 0.009 0.000 2.728 179 T HA 0.466 4.816 4.350 -0.000 0.000 0.296 179 T C -1.329 173.380 174.700 0.014 0.000 0.940 179 T CA -0.876 61.236 62.100 0.020 0.000 1.013 179 T CB 2.290 71.174 68.868 0.027 0.000 0.912 179 T HN -0.060 nan 8.240 nan 0.000 0.484 180 P HA 0.036 nan 4.420 nan 0.000 0.216 180 P C 0.141 177.443 177.300 0.003 0.000 1.153 180 P CA 0.592 63.696 63.100 0.008 0.000 0.848 180 P CB 0.353 32.058 31.700 0.008 0.000 0.787 181 L N -1.114 120.111 121.223 0.004 0.000 2.386 181 L HA 0.573 4.913 4.340 -0.000 0.000 0.271 181 L C -1.553 175.317 176.870 0.000 0.000 0.993 181 L CA -0.954 53.884 54.840 -0.004 0.000 0.819 181 L CB 2.219 44.271 42.059 -0.013 0.000 1.294 181 L HN -0.427 nan 8.230 nan 0.000 0.414 182 V N 4.924 124.835 119.914 -0.004 0.000 2.668 182 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 182 V C -0.517 175.567 176.094 -0.016 0.000 1.071 182 V CA -0.654 61.645 62.300 -0.001 0.000 0.894 182 V CB 2.125 33.957 31.823 0.015 0.000 1.008 182 V HN 0.477 nan 8.190 nan 0.000 0.425 183 V N 3.781 123.679 119.914 -0.026 0.000 2.406 183 V HA 0.605 4.725 4.120 -0.000 0.000 0.272 183 V C 0.353 176.425 176.094 -0.037 0.000 1.043 183 V CA 0.290 62.564 62.300 -0.044 0.000 0.915 183 V CB 1.359 33.144 31.823 -0.064 0.000 0.988 183 V HN 0.899 nan 8.190 nan 0.000 0.466 184 S N 2.944 118.620 115.700 -0.040 0.000 2.595 184 S HA 0.976 5.446 4.470 -0.000 0.000 0.281 184 S C -0.045 174.523 174.600 -0.053 0.000 1.117 184 S CA 0.368 58.544 58.200 -0.040 0.000 0.873 184 S CB 1.976 65.164 63.200 -0.021 0.000 1.108 184 S HN 1.368 nan 8.310 nan 0.000 0.477 185 G N 0.841 109.607 108.800 -0.058 0.000 2.403 185 G HA2 0.483 4.443 3.960 -0.000 0.000 0.223 185 G HA3 0.483 4.443 3.960 -0.000 0.000 0.223 185 G C -0.275 174.585 174.900 -0.067 0.000 1.287 185 G CA 0.105 45.166 45.100 -0.065 0.000 0.982 185 G HN 1.680 nan 8.290 nan 0.000 0.471 186 G N -2.112 106.647 108.800 -0.069 0.000 2.411 186 G HA2 0.665 4.625 3.960 -0.000 0.000 0.295 186 G HA3 0.665 4.625 3.960 -0.000 0.000 0.295 186 G C -1.985 172.880 174.900 -0.058 0.000 1.542 186 G CA 0.436 45.499 45.100 -0.063 0.000 0.814 186 G HN 1.599 nan 8.290 nan 0.000 0.557 187 V N 0.881 120.767 119.914 -0.047 0.000 2.891 187 V HA 0.635 4.755 4.120 -0.000 0.000 0.304 187 V C -1.350 174.744 176.094 -0.001 0.000 1.171 187 V CA -0.859 61.418 62.300 -0.038 0.000 0.943 187 V CB 2.317 34.098 31.823 -0.070 0.000 1.037 187 V HN 0.831 nan 8.190 nan 0.000 0.427 188 D N 1.282 121.707 120.400 0.042 0.000 2.581 188 D HA 0.725 5.365 4.640 -0.000 0.000 0.232 188 D C -1.217 175.150 176.300 0.110 0.000 1.143 188 D CA -0.213 53.837 54.000 0.082 0.000 0.881 188 D CB 2.523 43.411 40.800 0.146 0.000 1.500 188 D HN 0.546 nan 8.370 nan 0.000 0.458 189 S N -0.233 115.539 115.700 0.119 0.000 2.584 189 S HA 0.589 5.059 4.470 -0.000 0.000 0.280 189 S C -1.790 172.917 174.600 0.177 0.000 1.162 189 S CA -0.408 57.886 58.200 0.157 0.000 0.951 189 S CB 1.123 64.406 63.200 0.139 0.000 1.108 189 S HN 0.510 nan 8.310 nan 0.000 0.464 190 A N 5.077 128.023 122.820 0.209 0.000 3.453 190 A HA 0.446 4.766 4.320 -0.000 0.000 0.262 190 A C -0.378 177.407 177.584 0.336 0.000 1.026 190 A CA -0.295 51.873 52.037 0.219 0.000 0.938 190 A CB -0.159 18.849 19.000 0.013 0.000 1.246 190 A HN 0.754 nan 8.150 nan 0.000 0.546 191 L N 1.507 122.950 121.223 0.366 0.000 2.912 191 L HA 0.213 4.553 4.340 -0.000 0.000 0.240 191 L C 0.060 177.284 176.870 0.592 0.000 1.262 191 L CA -0.236 54.875 54.840 0.451 0.000 1.058 191 L CB -0.303 41.926 42.059 0.285 0.000 1.383 191 L HN 0.703 nan 8.230 nan 0.000 0.512 192 D N -1.801 118.886 120.400 0.478 0.000 2.385 192 D HA 0.267 4.907 4.640 -0.000 0.000 0.254 192 D C -2.300 173.947 176.300 -0.089 0.000 1.053 192 D CA -1.880 52.304 54.000 0.307 0.000 0.992 192 D CB 1.847 42.880 40.800 0.387 0.000 1.145 192 D HN -0.235 nan 8.370 nan 0.000 0.523 193 P HA -0.123 nan 4.420 nan 0.000 0.215 193 P C 1.109 178.352 177.300 -0.095 0.000 1.157 193 P CA 1.078 63.751 63.100 -0.713 0.000 0.868 193 P CB -0.029 31.436 31.700 -0.391 0.000 0.788 194 W N 0.838 122.048 121.300 -0.150 0.000 2.381 194 W HA 0.034 4.694 4.660 -0.000 0.000 0.301 194 W C 2.255 178.768 176.519 -0.010 0.000 1.205 194 W CA 1.866 59.108 57.345 -0.171 0.000 1.285 194 W CB -1.481 27.671 29.460 -0.513 0.000 1.133 194 W HN -0.131 nan 8.180 nan 0.000 0.521 195 G N -0.138 108.777 108.800 0.192 0.000 2.422 195 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 195 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 195 G C 1.539 176.418 174.900 -0.036 0.000 1.140 195 G CA 0.854 45.865 45.100 -0.149 0.000 0.775 195 G HN 0.422 nan 8.290 nan 0.000 0.545 196 W N 0.570 121.833 121.300 -0.060 0.000 2.379 196 W HA -0.068 4.592 4.660 -0.000 0.000 0.307 196 W C 2.120 178.561 176.519 -0.130 0.000 1.200 196 W CA 1.062 58.386 57.345 -0.036 0.000 1.297 196 W CB -0.315 29.193 29.460 0.081 0.000 1.140 196 W HN 0.087 nan 8.180 nan 0.000 0.507 197 V N 0.816 120.641 119.914 -0.148 0.000 2.515 197 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 197 V C 2.457 178.457 176.094 -0.157 0.000 1.058 197 V CA 2.197 64.382 62.300 -0.192 0.000 1.064 197 V CB -0.599 31.172 31.823 -0.086 0.000 0.675 197 V HN 0.102 nan 8.190 nan 0.000 0.461 198 S N -0.752 114.863 115.700 -0.142 0.000 2.382 198 S HA -0.248 4.222 4.470 -0.000 0.000 0.228 198 S C 1.894 176.350 174.600 -0.241 0.000 1.027 198 S CA 1.539 59.620 58.200 -0.198 0.000 0.991 198 S CB -0.212 62.743 63.200 -0.409 0.000 0.823 198 S HN 0.680 nan 8.310 nan 0.000 0.469 199 Q N 0.353 119.965 119.800 -0.313 0.000 2.119 199 Q HA 0.031 4.371 4.340 -0.000 0.000 0.201 199 Q C 2.104 177.895 176.000 -0.348 0.000 0.972 199 Q CA 1.026 56.643 55.803 -0.309 0.000 0.847 199 Q CB -0.291 28.231 28.738 -0.360 0.000 0.903 199 Q HN 0.517 nan 8.270 nan 0.000 0.433 200 I N 0.824 121.134 120.570 -0.433 0.000 2.264 200 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 200 I C 2.331 178.329 176.117 -0.199 0.000 1.111 200 I CA 0.858 61.952 61.300 -0.344 0.000 1.382 200 I CB -0.447 37.372 38.000 -0.302 0.000 1.060 200 I HN 0.161 nan 8.210 nan 0.000 0.418 201 A N 0.917 123.646 122.820 -0.151 0.000 2.084 201 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 201 A C 2.439 179.978 177.584 -0.074 0.000 1.161 201 A CA 2.048 54.035 52.037 -0.083 0.000 0.653 201 A CB -0.727 18.242 19.000 -0.051 0.000 0.802 201 A HN 0.586 nan 8.150 nan 0.000 0.457 202 S N -1.562 114.077 115.700 -0.102 0.000 2.423 202 S HA 0.227 4.697 4.470 -0.000 0.000 0.231 202 S C 1.673 176.214 174.600 -0.098 0.000 1.014 202 S CA 1.274 59.420 58.200 -0.089 0.000 0.965 202 S CB -0.782 62.385 63.200 -0.054 0.000 0.785 202 S HN 1.980 nan 8.310 nan 0.000 0.495 203 G N 1.431 110.163 108.800 -0.112 0.000 2.148 203 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 203 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 203 G C 0.644 175.478 174.900 -0.110 0.000 0.981 203 G CA 0.364 45.404 45.100 -0.099 0.000 0.670 203 G HN 0.586 nan 8.290 nan 0.000 0.528 204 R N -0.746 119.667 120.500 -0.145 0.000 2.565 204 R HA 0.376 4.716 4.340 -0.000 0.000 0.347 204 R C 0.666 176.743 176.300 -0.373 0.000 1.010 204 R CA -0.317 55.702 56.100 -0.136 0.000 1.126 204 R CB 0.664 30.989 30.300 0.041 0.000 1.331 204 R HN 0.430 nan 8.270 nan 0.000 0.552 205 I N 1.450 121.736 120.570 -0.473 0.000 2.342 205 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 205 I C 0.700 176.618 176.117 -0.332 0.000 1.010 205 I CA -0.276 60.651 61.300 -0.622 0.000 1.308 205 I CB 1.575 39.199 38.000 -0.627 0.000 1.400 205 I HN 0.013 nan 8.210 nan 0.000 0.488 206 S N 3.819 119.355 115.700 -0.274 0.000 2.560 206 S HA 0.028 4.498 4.470 -0.000 0.000 0.284 206 S C 1.081 175.645 174.600 -0.060 0.000 1.327 206 S CA -0.155 57.976 58.200 -0.114 0.000 1.055 206 S CB 0.427 63.595 63.200 -0.053 0.000 0.868 206 S HN 0.786 nan 8.310 nan 0.000 0.506 207 T N 2.109 116.652 114.554 -0.019 0.000 3.176 207 T HA 0.560 4.910 4.350 -0.000 0.000 0.263 207 T C 0.497 175.219 174.700 0.036 0.000 1.021 207 T CA -0.005 62.108 62.100 0.023 0.000 0.905 207 T CB -0.057 68.824 68.868 0.022 0.000 1.057 207 T HN 0.746 nan 8.240 nan 0.000 0.558 208 A N 1.693 124.530 122.820 0.027 0.000 2.386 208 A HA 0.516 4.836 4.320 -0.000 0.000 0.246 208 A C 1.554 179.161 177.584 0.039 0.000 1.089 208 A CA 0.220 52.275 52.037 0.030 0.000 0.790 208 A CB 0.229 19.244 19.000 0.026 0.000 1.042 208 A HN 0.547 nan 8.150 nan 0.000 0.497 209 T N -2.371 112.204 114.554 0.034 0.000 2.971 209 T HA 0.138 4.488 4.350 -0.000 0.000 0.252 209 T C 0.110 174.828 174.700 0.031 0.000 1.022 209 T CA 0.537 62.659 62.100 0.035 0.000 0.980 209 T CB -0.061 68.826 68.868 0.032 0.000 1.044 209 T HN 0.567 nan 8.240 nan 0.000 0.501 210 D N 3.020 123.436 120.400 0.027 0.000 2.365 210 D HA 0.315 4.955 4.640 -0.000 0.000 0.237 210 D C -1.778 174.530 176.300 0.013 0.000 1.190 210 D CA -2.584 51.432 54.000 0.027 0.000 0.867 210 D CB 1.746 42.562 40.800 0.026 0.000 1.050 210 D HN -0.013 nan 8.370 nan 0.000 0.491 211 P HA -0.101 nan 4.420 nan 0.000 0.218 211 P C 0.588 177.777 177.300 -0.185 0.000 1.148 211 P CA 0.849 63.914 63.100 -0.058 0.000 0.822 211 P CB 0.360 32.091 31.700 0.052 0.000 0.784 212 D N -1.217 119.170 120.400 -0.022 0.000 2.277 212 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 212 D C 0.904 177.198 176.300 -0.009 0.000 0.962 212 D CA 0.859 54.867 54.000 0.012 0.000 0.865 212 D CB 0.068 40.931 40.800 0.105 0.000 0.939 212 D HN 0.225 nan 8.370 nan 0.000 0.510 213 R N 0.042 120.539 120.500 -0.004 0.000 2.782 213 R HA 0.458 4.798 4.340 -0.000 0.000 0.293 213 R C 0.039 176.349 176.300 0.018 0.000 1.333 213 R CA -0.125 55.980 56.100 0.009 0.000 1.479 213 R CB 1.409 31.720 30.300 0.018 0.000 1.306 213 R HN -0.036 nan 8.270 nan 0.000 0.654 214 A N 0.197 123.030 122.820 0.021 0.000 1.988 214 A HA 0.068 4.387 4.320 -0.000 0.000 0.198 214 A C -0.082 177.577 177.584 0.125 0.000 1.507 214 A CA 0.346 52.413 52.037 0.049 0.000 0.901 214 A CB 0.313 19.330 19.000 0.028 0.000 1.007 214 A HN 0.297 nan 8.150 nan 0.000 0.502 215 Y N 1.673 121.950 120.300 -0.038 0.000 2.595 215 Y HA 0.615 5.165 4.550 -0.000 0.000 0.336 215 Y C -0.837 175.050 175.900 -0.021 0.000 0.996 215 Y CA -1.735 56.354 58.100 -0.019 0.000 1.260 215 Y CB 0.228 38.683 38.460 -0.008 0.000 1.108 215 Y HN 0.132 nan 8.280 nan 0.000 0.509 216 L N 9.127 130.351 121.223 0.003 0.000 2.679 216 L HA 0.341 4.681 4.340 -0.000 0.000 0.238 216 L C -2.421 174.365 176.870 -0.140 0.000 1.330 216 L CA -1.820 52.964 54.840 -0.093 0.000 0.935 216 L CB 0.748 42.803 42.059 -0.006 0.000 1.243 216 L HN 0.406 nan 8.230 nan 0.000 0.484 217 P HA 0.039 nan 4.420 nan 0.000 0.267 217 P C 0.413 177.553 177.300 -0.265 0.000 1.205 217 P CA 0.452 63.293 63.100 -0.433 0.000 0.765 217 P CB 0.611 31.933 31.700 -0.630 0.000 0.828 218 F N -1.954 117.946 119.950 -0.082 0.000 2.656 218 F HA -0.216 4.311 4.527 -0.000 0.000 0.381 218 F C 0.799 176.730 175.800 0.218 0.000 0.603 218 F CA 0.648 58.634 58.000 -0.023 0.000 1.335 218 F CB -1.226 37.718 39.000 -0.093 0.000 1.836 218 F HN 0.304 nan 8.300 nan 0.000 0.290 219 D N 1.762 122.309 120.400 0.244 0.000 2.264 219 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 219 D C 1.174 177.576 176.300 0.170 0.000 1.070 219 D CA 0.453 54.557 54.000 0.174 0.000 0.912 219 D CB 1.100 41.948 40.800 0.080 0.000 1.193 219 D HN 0.541 nan 8.370 nan 0.000 0.427 220 E N 2.438 122.700 120.200 0.103 0.000 2.265 220 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 220 E C 0.885 177.515 176.600 0.050 0.000 0.996 220 E CA 0.677 57.109 56.400 0.053 0.000 0.832 220 E CB 0.157 29.858 29.700 0.001 0.000 0.756 220 E HN 0.184 nan 8.360 nan 0.000 0.491 221 R N 0.869 121.399 120.500 0.050 0.000 2.334 221 R HA 0.303 4.643 4.340 -0.000 0.000 0.220 221 R C 0.210 176.536 176.300 0.044 0.000 0.917 221 R CA 0.438 56.561 56.100 0.038 0.000 1.073 221 R CB -0.152 30.166 30.300 0.030 0.000 1.056 221 R HN 0.204 nan 8.270 nan 0.000 0.506 222 A N 1.228 124.083 122.820 0.059 0.000 2.584 222 A HA 0.264 4.584 4.320 -0.000 0.000 0.239 222 A C 0.709 178.319 177.584 0.044 0.000 1.043 222 A CA 1.004 53.072 52.037 0.052 0.000 0.756 222 A CB 0.081 19.114 19.000 0.056 0.000 0.963 222 A HN 0.345 nan 8.150 nan 0.000 0.511 223 A N 2.424 125.268 122.820 0.041 0.000 2.579 223 A HA 0.629 4.949 4.320 -0.000 0.000 0.254 223 A C 0.692 178.280 177.584 0.006 0.000 0.873 223 A CA 0.741 52.791 52.037 0.022 0.000 1.106 223 A CB -0.401 18.609 19.000 0.017 0.000 1.222 223 A HN 2.861 nan 8.150 nan 0.000 0.470 224 G N -0.547 108.269 108.800 0.026 0.000 2.459 224 G HA2 0.350 4.310 3.960 -0.000 0.000 0.685 224 G HA3 0.350 4.310 3.960 -0.000 0.000 0.685 224 G C -0.624 174.303 174.900 0.045 0.000 1.303 224 G CA -0.323 44.770 45.100 -0.012 0.000 0.907 224 G HN 1.697 nan 8.290 nan 0.000 0.632 225 Y N -1.164 119.079 120.300 -0.095 0.000 2.458 225 Y HA 0.820 5.370 4.550 -0.000 0.000 0.322 225 Y C 0.098 175.785 175.900 -0.356 0.000 1.259 225 Y CA -1.563 56.358 58.100 -0.299 0.000 1.302 225 Y CB 1.502 39.690 38.460 -0.454 0.000 1.314 225 Y HN 0.592 nan 8.280 nan 0.000 0.509 226 V N 3.732 123.412 119.914 -0.391 0.000 2.384 226 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 226 V C -2.283 173.764 176.094 -0.077 0.000 1.020 226 V CA -2.232 59.941 62.300 -0.212 0.000 0.850 226 V CB 1.234 32.996 31.823 -0.101 0.000 0.987 226 V HN 0.700 nan 8.190 nan 0.000 0.436 227 P HA 0.424 nan 4.420 nan 0.000 0.272 227 P C 0.015 177.398 177.300 0.139 0.000 1.230 227 P CA 0.161 63.358 63.100 0.161 0.000 0.788 227 P CB 0.819 32.662 31.700 0.238 0.000 0.949 228 G N -0.025 108.843 108.800 0.114 0.000 2.695 228 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 228 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 228 G C -1.723 173.266 174.900 0.149 0.000 1.410 228 G CA -0.740 44.430 45.100 0.117 0.000 0.844 228 G HN 0.547 nan 8.290 nan 0.000 0.478 229 E N -0.867 119.408 120.200 0.125 0.000 2.256 229 E HA 0.780 5.130 4.350 -0.000 0.000 0.267 229 E C 0.196 176.825 176.600 0.048 0.000 0.892 229 E CA -0.538 55.930 56.400 0.113 0.000 0.775 229 E CB 2.327 32.099 29.700 0.120 0.000 1.207 229 E HN 1.748 nan 8.360 nan 0.000 0.420 230 G N 0.469 109.279 108.800 0.017 0.000 2.298 230 G HA2 0.403 4.363 3.960 -0.000 0.000 0.309 230 G HA3 0.403 4.363 3.960 -0.000 0.000 0.309 230 G C -0.014 174.857 174.900 -0.049 0.000 1.279 230 G CA -0.098 44.975 45.100 -0.044 0.000 1.042 230 G HN 1.434 nan 8.290 nan 0.000 0.480 231 G N -1.727 107.019 108.800 -0.089 0.000 2.441 231 G HA2 0.771 4.731 3.960 -0.000 0.000 0.222 231 G HA3 0.771 4.731 3.960 -0.000 0.000 0.222 231 G C -0.519 174.304 174.900 -0.129 0.000 1.254 231 G CA 1.400 46.444 45.100 -0.095 0.000 0.959 231 G HN 2.762 nan 8.290 nan 0.000 0.474 232 A N -1.084 121.668 122.820 -0.114 0.000 2.608 232 A HA 0.749 5.069 4.320 -0.000 0.000 0.292 232 A C -1.693 175.834 177.584 -0.096 0.000 1.066 232 A CA -0.469 51.498 52.037 -0.117 0.000 0.676 232 A CB 1.399 20.309 19.000 -0.149 0.000 1.277 232 A HN 1.187 nan 8.150 nan 0.000 0.413 233 I N 1.646 122.166 120.570 -0.084 0.000 2.545 233 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 233 I C -0.687 175.384 176.117 -0.076 0.000 1.040 233 I CA -0.431 60.824 61.300 -0.075 0.000 1.068 233 I CB 1.490 39.450 38.000 -0.068 0.000 1.251 233 I HN 0.784 nan 8.210 nan 0.000 0.424 234 L N 4.022 125.199 121.223 -0.076 0.000 2.376 234 L HA 0.797 5.137 4.340 -0.000 0.000 0.258 234 L C -0.925 175.911 176.870 -0.057 0.000 1.013 234 L CA -1.127 53.666 54.840 -0.079 0.000 0.822 234 L CB 2.004 43.998 42.059 -0.107 0.000 1.388 234 L HN 0.080 nan 8.230 nan 0.000 0.413 235 V N 3.092 122.980 119.914 -0.045 0.000 2.370 235 V HA 0.467 4.587 4.120 -0.000 0.000 0.279 235 V C 0.132 176.213 176.094 -0.022 0.000 1.029 235 V CA -0.256 62.023 62.300 -0.035 0.000 0.870 235 V CB 1.228 33.032 31.823 -0.032 0.000 0.984 235 V HN 0.498 nan 8.190 nan 0.000 0.451 236 L N 5.443 126.655 121.223 -0.019 0.000 2.346 236 L HA 0.871 5.211 4.340 -0.000 0.000 0.274 236 L C -0.234 176.632 176.870 -0.007 0.000 1.007 236 L CA -0.547 54.288 54.840 -0.008 0.000 0.818 236 L CB 1.919 43.976 42.059 -0.004 0.000 1.284 236 L HN 0.828 nan 8.230 nan 0.000 0.424 237 E N 0.163 120.361 120.200 -0.003 0.000 2.407 237 E HA 0.193 4.543 4.350 -0.000 0.000 0.279 237 E C -1.715 174.887 176.600 0.004 0.000 1.012 237 E CA -0.946 55.452 56.400 -0.004 0.000 0.800 237 E CB 1.872 31.563 29.700 -0.015 0.000 1.276 237 E HN 0.491 nan 8.360 nan 0.000 0.452 238 D N 1.350 121.752 120.400 0.004 0.000 2.525 238 D HA -0.076 4.564 4.640 -0.000 0.000 0.235 238 D C 1.115 177.423 176.300 0.013 0.000 1.137 238 D CA 1.021 55.026 54.000 0.010 0.000 0.868 238 D CB 1.328 42.132 40.800 0.006 0.000 1.180 238 D HN 0.576 nan 8.370 nan 0.000 0.465 239 S N 3.774 119.490 115.700 0.028 0.000 2.359 239 S HA -0.212 4.257 4.470 -0.000 0.000 0.224 239 S C 2.050 176.667 174.600 0.028 0.000 1.035 239 S CA 1.217 59.444 58.200 0.045 0.000 1.018 239 S CB -0.480 62.758 63.200 0.063 0.000 0.876 239 S HN 0.591 nan 8.310 nan 0.000 0.448 240 A N 2.614 125.446 122.820 0.021 0.000 1.865 240 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 240 A C 2.627 180.210 177.584 -0.001 0.000 1.191 240 A CA 2.201 54.246 52.037 0.015 0.000 0.623 240 A CB -1.670 17.339 19.000 0.014 0.000 0.826 240 A HN 0.990 nan 8.150 nan 0.000 0.444 241 A N -0.306 122.511 122.820 -0.005 0.000 1.940 241 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 241 A C 2.482 180.042 177.584 -0.039 0.000 1.176 241 A CA 2.223 54.251 52.037 -0.015 0.000 0.631 241 A CB -0.995 17.999 19.000 -0.009 0.000 0.814 241 A HN 1.125 nan 8.150 nan 0.000 0.446 242 A N -0.385 122.409 122.820 -0.043 0.000 1.902 242 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 242 A C 1.984 179.471 177.584 -0.161 0.000 1.181 242 A CA 1.682 53.670 52.037 -0.082 0.000 0.623 242 A CB -0.469 18.495 19.000 -0.060 0.000 0.818 242 A HN 0.629 nan 8.150 nan 0.000 0.443 243 E N -0.585 119.531 120.200 -0.140 0.000 2.112 243 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 243 E C 2.219 178.724 176.600 -0.158 0.000 0.979 243 E CA 0.638 56.887 56.400 -0.251 0.000 0.814 243 E CB -0.220 29.462 29.700 -0.031 0.000 0.762 243 E HN 0.594 nan 8.360 nan 0.000 0.460 244 A N 1.978 124.759 122.820 -0.064 0.000 2.076 244 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 244 A C 2.005 179.568 177.584 -0.036 0.000 1.160 244 A CA 1.375 53.397 52.037 -0.024 0.000 0.653 244 A CB -0.498 18.496 19.000 -0.010 0.000 0.801 244 A HN 0.218 nan 8.150 nan 0.000 0.455 245 R N -2.189 118.266 120.500 -0.075 0.000 2.432 245 R HA 0.391 4.731 4.340 -0.000 0.000 0.260 245 R C 1.013 177.267 176.300 -0.077 0.000 0.935 245 R CA 0.798 56.863 56.100 -0.059 0.000 1.080 245 R CB -0.300 29.969 30.300 -0.052 0.000 1.155 245 R HN 0.695 nan 8.270 nan 0.000 0.531 246 G N 1.634 110.343 108.800 -0.152 0.000 2.176 246 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.232 246 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.232 246 G C -0.082 174.653 174.900 -0.275 0.000 0.986 246 G CA 0.071 45.096 45.100 -0.125 0.000 0.643 246 G HN 0.362 nan 8.290 nan 0.000 0.522 247 R N 0.812 121.100 120.500 -0.353 0.000 2.296 247 R HA 0.621 4.961 4.340 -0.000 0.000 0.327 247 R C 0.545 176.617 176.300 -0.380 0.000 1.137 247 R CA -0.357 55.586 56.100 -0.262 0.000 1.020 247 R CB -0.543 29.654 30.300 -0.172 0.000 1.110 247 R HN 0.477 nan 8.270 nan 0.000 0.499 248 H N 0.125 119.173 119.070 -0.036 0.000 2.542 248 H HA 0.282 4.838 4.556 -0.000 0.000 0.283 248 H C -0.752 174.544 175.328 -0.054 0.000 1.059 248 H CA -0.310 55.747 56.048 0.015 0.000 1.162 248 H CB 0.410 30.202 29.762 0.049 0.000 1.539 248 H HN 0.474 nan 8.280 nan 0.000 0.543 249 D N 0.616 120.916 120.400 -0.167 0.000 2.498 249 D HA 0.667 5.307 4.640 -0.000 0.000 0.247 249 D C -0.887 175.007 176.300 -0.676 0.000 1.070 249 D CA -0.667 53.089 54.000 -0.407 0.000 0.842 249 D CB 1.216 41.868 40.800 -0.247 0.000 1.361 249 D HN 0.262 nan 8.370 nan 0.000 0.484 250 A N 2.624 124.743 122.820 -1.167 0.000 2.606 250 A HA 0.395 4.715 4.320 -0.000 0.000 0.293 250 A C -0.730 176.432 177.584 -0.702 0.000 1.082 250 A CA -0.628 50.884 52.037 -0.876 0.000 0.685 250 A CB 0.532 19.064 19.000 -0.780 0.000 1.284 250 A HN 0.608 nan 8.150 nan 0.000 0.408 251 Y N 1.089 121.223 120.300 -0.277 0.000 2.220 251 Y HA 0.325 4.875 4.550 -0.000 0.000 0.291 251 Y C 1.785 177.661 175.900 -0.040 0.000 1.129 251 Y CA 1.822 59.831 58.100 -0.150 0.000 1.161 251 Y CB 0.119 38.496 38.460 -0.139 0.000 0.997 251 Y HN 1.064 nan 8.280 nan 0.000 0.522 252 G N -1.204 107.688 108.800 0.153 0.000 2.427 252 G HA2 0.308 4.268 3.960 -0.000 0.000 0.306 252 G HA3 0.308 4.268 3.960 -0.000 0.000 0.306 252 G C -1.824 173.170 174.900 0.158 0.000 1.280 252 G CA -0.827 44.381 45.100 0.181 0.000 0.837 252 G HN -0.097 nan 8.290 nan 0.000 0.482 253 E N -0.339 119.936 120.200 0.125 0.000 2.222 253 E HA 0.484 4.834 4.350 -0.000 0.000 0.267 253 E C -0.881 175.752 176.600 0.055 0.000 0.884 253 E CA -0.771 55.686 56.400 0.094 0.000 0.764 253 E CB 2.043 31.800 29.700 0.094 0.000 1.169 253 E HN 0.360 nan 8.360 nan 0.000 0.413 254 L N 4.600 125.848 121.223 0.042 0.000 2.387 254 L HA 0.248 4.588 4.340 -0.000 0.000 0.267 254 L C 0.881 177.769 176.870 0.031 0.000 1.197 254 L CA 0.018 54.875 54.840 0.028 0.000 1.070 254 L CB 0.194 42.265 42.059 0.020 0.000 1.349 254 L HN 0.802 nan 8.230 nan 0.000 0.422 255 A N 2.928 125.769 122.820 0.034 0.000 2.014 255 A HA 0.267 4.587 4.320 -0.000 0.000 0.218 255 A C 1.009 178.611 177.584 0.031 0.000 1.163 255 A CA 1.008 53.065 52.037 0.033 0.000 0.652 255 A CB -0.055 18.967 19.000 0.036 0.000 0.808 255 A HN 0.645 nan 8.150 nan 0.000 0.449 256 G N -2.584 106.237 108.800 0.034 0.000 2.732 256 G HA2 0.481 4.441 3.960 -0.000 0.000 0.296 256 G HA3 0.481 4.441 3.960 -0.000 0.000 0.296 256 G C -1.330 173.593 174.900 0.038 0.000 1.448 256 G CA -0.145 44.976 45.100 0.035 0.000 0.911 256 G HN 0.375 nan 8.290 nan 0.000 0.528 257 C N -0.030 119.292 119.300 0.036 0.000 2.994 257 C HA 1.021 5.481 4.460 -0.000 0.000 0.305 257 C C 0.147 175.163 174.990 0.043 0.000 1.251 257 C CA -0.221 58.821 59.018 0.040 0.000 1.478 257 C CB 1.170 28.931 27.740 0.035 0.000 1.922 257 C HN 1.584 nan 8.230 nan 0.000 0.472 258 A N 1.301 124.152 122.820 0.052 0.000 2.577 258 A HA 0.858 5.178 4.320 -0.000 0.000 0.297 258 A C -1.029 176.598 177.584 0.072 0.000 1.060 258 A CA -0.216 51.855 52.037 0.056 0.000 0.697 258 A CB 1.291 20.322 19.000 0.052 0.000 1.281 258 A HN 0.819 nan 8.150 nan 0.000 0.402 259 S N 0.610 116.358 115.700 0.080 0.000 2.557 259 S HA 0.871 5.341 4.470 -0.000 0.000 0.291 259 S C -0.147 174.523 174.600 0.116 0.000 1.116 259 S CA -0.011 58.256 58.200 0.111 0.000 0.992 259 S CB 1.802 65.076 63.200 0.124 0.000 1.028 259 S HN 1.462 nan 8.310 nan 0.000 0.484 260 T N -0.305 114.332 114.554 0.138 0.000 2.887 260 T HA 0.832 5.182 4.350 -0.000 0.000 0.292 260 T C -1.397 173.425 174.700 0.204 0.000 1.087 260 T CA -0.749 61.431 62.100 0.134 0.000 1.009 260 T CB 1.448 70.364 68.868 0.079 0.000 1.203 260 T HN 0.356 nan 8.240 nan 0.000 0.518 261 F N 1.068 120.998 119.950 -0.033 0.000 2.557 261 F HA 0.482 5.009 4.527 -0.000 0.000 0.316 261 F C -0.884 174.866 175.800 -0.083 0.000 1.141 261 F CA -1.073 56.862 58.000 -0.108 0.000 0.922 261 F CB 1.558 40.453 39.000 -0.175 0.000 1.194 261 F HN 0.603 nan 8.300 nan 0.000 0.443 262 D N 6.856 126.843 120.400 -0.688 0.000 2.400 262 D HA 0.162 4.801 4.640 -0.000 0.000 0.238 262 D C -2.175 173.868 176.300 -0.429 0.000 1.157 262 D CA -0.596 53.125 54.000 -0.466 0.000 0.889 262 D CB 0.410 40.957 40.800 -0.422 0.000 1.199 262 D HN 0.250 nan 8.370 nan 0.000 0.436 263 P HA 0.129 nan 4.420 nan 0.000 0.272 263 P C -0.715 176.522 177.300 -0.103 0.000 1.230 263 P CA -0.467 62.575 63.100 -0.097 0.000 0.788 263 P CB 0.462 32.132 31.700 -0.051 0.000 0.949 264 A N 3.336 126.136 122.820 -0.032 0.000 2.609 264 A HA 0.101 4.421 4.320 -0.000 0.000 0.232 264 A C -1.884 175.692 177.584 -0.013 0.000 1.041 264 A CA -0.420 51.610 52.037 -0.011 0.000 0.753 264 A CB -1.866 17.139 19.000 0.008 0.000 0.966 264 A HN 0.423 nan 8.150 nan 0.000 0.510 265 P HA 0.281 nan 4.420 nan 0.000 0.264 265 P C 0.932 178.247 177.300 0.025 0.000 1.193 265 P CA 1.869 64.993 63.100 0.040 0.000 0.763 265 P CB 0.568 32.332 31.700 0.106 0.000 0.810 266 G N 2.588 111.399 108.800 0.018 0.000 2.136 266 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 266 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 266 G C 0.929 175.833 174.900 0.006 0.000 0.989 266 G CA 0.432 45.541 45.100 0.014 0.000 0.682 266 G HN 0.602 nan 8.290 nan 0.000 0.522 267 S N -0.768 114.931 115.700 -0.001 0.000 2.558 267 S HA 0.406 4.876 4.470 -0.000 0.000 0.217 267 S C 2.475 177.072 174.600 -0.005 0.000 0.975 267 S CA 1.435 59.632 58.200 -0.004 0.000 0.912 267 S CB 0.242 63.437 63.200 -0.009 0.000 0.776 267 S HN 2.338 nan 8.310 nan 0.000 0.526 268 G N 2.097 110.894 108.800 -0.005 0.000 2.480 268 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.246 268 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.246 268 G C 0.351 175.246 174.900 -0.008 0.000 1.073 268 G CA 0.337 45.435 45.100 -0.004 0.000 0.643 268 G HN 0.668 nan 8.290 nan 0.000 0.525 269 R N 2.161 122.654 120.500 -0.012 0.000 2.697 269 R HA 0.354 4.694 4.340 -0.000 0.000 0.265 269 R C -1.577 174.710 176.300 -0.021 0.000 1.009 269 R CA -0.187 55.904 56.100 -0.015 0.000 1.099 269 R CB -0.099 30.191 30.300 -0.017 0.000 0.965 269 R HN 0.378 nan 8.270 nan 0.000 0.428 270 P HA 0.054 nan 4.420 nan 0.000 0.272 270 P C -0.831 176.447 177.300 -0.036 0.000 1.240 270 P CA -0.318 62.769 63.100 -0.021 0.000 0.791 270 P CB 0.639 32.330 31.700 -0.014 0.000 0.978 271 A N 0.788 123.586 122.820 -0.037 0.000 2.366 271 A HA 0.443 4.763 4.320 -0.000 0.000 0.249 271 A C 1.486 179.045 177.584 -0.041 0.000 1.084 271 A CA 0.146 52.151 52.037 -0.054 0.000 0.794 271 A CB -0.612 18.362 19.000 -0.043 0.000 1.034 271 A HN 0.650 nan 8.150 nan 0.000 0.491 272 G N 0.063 108.832 108.800 -0.051 0.000 3.233 272 G HA2 0.249 4.209 3.960 -0.000 0.000 0.227 272 G HA3 0.249 4.209 3.960 -0.000 0.000 0.227 272 G C 0.949 175.849 174.900 0.001 0.000 1.175 272 G CA 0.490 45.576 45.100 -0.022 0.000 0.781 272 G HN 0.633 nan 8.290 nan 0.000 0.542 273 L N 0.571 121.795 121.223 0.002 0.000 2.017 273 L HA 0.004 4.343 4.340 -0.000 0.000 0.208 273 L C 2.511 179.396 176.870 0.025 0.000 1.073 273 L CA 2.371 57.225 54.840 0.025 0.000 0.745 273 L CB -0.303 41.773 42.059 0.029 0.000 0.894 273 L HN 0.394 nan 8.230 nan 0.000 0.432 274 E N -0.548 119.657 120.200 0.008 0.000 2.051 274 E HA -0.315 4.035 4.350 -0.000 0.000 0.192 274 E C 2.450 179.042 176.600 -0.012 0.000 0.991 274 E CA 1.332 57.726 56.400 -0.010 0.000 0.799 274 E CB -0.211 29.475 29.700 -0.024 0.000 0.748 274 E HN 0.455 nan 8.360 nan 0.000 0.449 275 R N -0.036 120.461 120.500 -0.005 0.000 2.105 275 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 275 R C 2.215 178.523 176.300 0.014 0.000 1.135 275 R CA 1.351 57.450 56.100 -0.000 0.000 0.967 275 R CB -0.272 30.031 30.300 0.005 0.000 0.861 275 R HN 0.234 nan 8.270 nan 0.000 0.442 276 A N 0.942 123.779 122.820 0.028 0.000 1.877 276 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 276 A C 2.124 179.736 177.584 0.046 0.000 1.186 276 A CA 1.436 53.500 52.037 0.046 0.000 0.620 276 A CB -0.495 18.542 19.000 0.062 0.000 0.822 276 A HN 0.339 nan 8.150 nan 0.000 0.443 277 I N -0.804 119.793 120.570 0.045 0.000 2.127 277 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 277 I C 2.803 178.935 176.117 0.025 0.000 1.075 277 I CA 1.688 63.023 61.300 0.057 0.000 1.334 277 I CB -0.406 37.627 38.000 0.055 0.000 1.040 277 I HN 0.299 nan 8.210 nan 0.000 0.405 278 R N 0.046 120.537 120.500 -0.015 0.000 2.096 278 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 278 R C 2.242 178.543 176.300 0.001 0.000 1.127 278 R CA 1.123 57.207 56.100 -0.028 0.000 0.968 278 R CB -0.383 29.891 30.300 -0.044 0.000 0.861 278 R HN 0.212 nan 8.270 nan 0.000 0.440 279 L N 0.480 121.711 121.223 0.013 0.000 2.017 279 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 279 L C 2.404 179.292 176.870 0.030 0.000 1.073 279 L CA 1.904 56.757 54.840 0.021 0.000 0.745 279 L CB -0.937 41.139 42.059 0.027 0.000 0.894 279 L HN 0.152 nan 8.230 nan 0.000 0.432 280 A N -1.128 121.717 122.820 0.042 0.000 1.933 280 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 280 A C 2.295 179.910 177.584 0.053 0.000 1.175 280 A CA 1.466 53.533 52.037 0.051 0.000 0.628 280 A CB -0.674 18.365 19.000 0.066 0.000 0.814 280 A HN 0.413 nan 8.150 nan 0.000 0.444 281 L N -0.301 120.956 121.223 0.055 0.000 2.093 281 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 281 L C 2.293 179.186 176.870 0.039 0.000 1.085 281 L CA 1.016 55.892 54.840 0.059 0.000 0.755 281 L CB -0.595 41.499 42.059 0.058 0.000 0.904 281 L HN 0.400 nan 8.230 nan 0.000 0.435 282 N N 0.043 118.758 118.700 0.026 0.000 2.106 282 N HA -0.210 4.529 4.740 -0.000 0.000 0.188 282 N C 1.517 177.040 175.510 0.021 0.000 1.029 282 N CA 1.570 54.632 53.050 0.019 0.000 0.848 282 N CB -0.360 38.134 38.487 0.012 0.000 1.007 282 N HN 0.278 nan 8.380 nan 0.000 0.423 283 D N 0.762 121.176 120.400 0.023 0.000 2.133 283 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 283 D C 1.447 177.761 176.300 0.024 0.000 0.997 283 D CA 1.340 55.354 54.000 0.022 0.000 0.840 283 D CB -0.116 40.699 40.800 0.024 0.000 0.947 283 D HN 0.268 nan 8.370 nan 0.000 0.452 284 A N -0.838 122.001 122.820 0.031 0.000 2.208 284 A HA 0.390 4.710 4.320 -0.000 0.000 0.209 284 A C 1.724 179.326 177.584 0.029 0.000 1.161 284 A CA 0.959 53.015 52.037 0.033 0.000 0.782 284 A CB -0.657 18.369 19.000 0.043 0.000 0.816 284 A HN 0.482 nan 8.150 nan 0.000 0.477 285 G N -0.586 108.230 108.800 0.026 0.000 2.295 285 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.287 285 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.287 285 G C 0.243 175.159 174.900 0.027 0.000 1.055 285 G CA 0.834 45.947 45.100 0.022 0.000 0.922 285 G HN 1.230 nan 8.290 nan 0.000 0.503 286 T N -1.107 113.469 114.554 0.036 0.000 2.900 286 T HA 0.746 5.096 4.350 -0.000 0.000 0.295 286 T C 0.628 175.360 174.700 0.054 0.000 1.044 286 T CA 0.715 62.843 62.100 0.047 0.000 0.995 286 T CB 1.596 70.499 68.868 0.058 0.000 1.072 286 T HN 1.267 nan 8.240 nan 0.000 0.473 287 G N 3.367 112.202 108.800 0.057 0.000 2.462 287 G HA2 0.540 4.500 3.960 -0.000 0.000 0.319 287 G HA3 0.540 4.500 3.960 -0.000 0.000 0.319 287 G C -1.822 173.142 174.900 0.108 0.000 1.171 287 G CA -1.670 43.464 45.100 0.057 0.000 0.920 287 G HN 0.535 nan 8.290 nan 0.000 0.499 288 P HA -0.141 nan 4.420 nan 0.000 0.216 288 P C 1.322 178.818 177.300 0.327 0.000 1.154 288 P CA 1.362 64.589 63.100 0.212 0.000 0.865 288 P CB 0.252 31.904 31.700 -0.081 0.000 0.789 289 E N -0.698 119.603 120.200 0.168 0.000 2.265 289 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 289 E C 1.490 178.153 176.600 0.104 0.000 0.996 289 E CA 1.095 57.572 56.400 0.129 0.000 0.832 289 E CB -0.972 28.773 29.700 0.074 0.000 0.756 289 E HN 0.374 nan 8.360 nan 0.000 0.491 290 D N 0.294 120.758 120.400 0.106 0.000 2.277 290 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 290 D C 0.182 176.522 176.300 0.066 0.000 0.962 290 D CA 0.309 54.354 54.000 0.075 0.000 0.865 290 D CB 0.137 40.978 40.800 0.069 0.000 0.939 290 D HN 0.030 nan 8.370 nan 0.000 0.510 291 V N 2.619 122.587 119.914 0.090 0.000 2.585 291 V HA -0.050 4.070 4.120 -0.000 0.000 0.296 291 V C 1.140 177.195 176.094 -0.065 0.000 1.035 291 V CA 0.482 62.785 62.300 0.004 0.000 1.084 291 V CB 1.176 32.951 31.823 -0.079 0.000 0.953 291 V HN 0.002 nan 8.190 nan 0.000 0.483 292 D N 2.416 122.789 120.400 -0.045 0.000 2.388 292 D HA 0.183 4.823 4.640 -0.000 0.000 0.208 292 D C 0.167 176.428 176.300 -0.066 0.000 1.035 292 D CA 0.773 54.750 54.000 -0.039 0.000 0.875 292 D CB 1.501 42.306 40.800 0.008 0.000 0.984 292 D HN 0.363 nan 8.370 nan 0.000 0.508 293 V N 0.634 120.508 119.914 -0.067 0.000 3.000 293 V HA 0.304 4.424 4.120 -0.000 0.000 0.300 293 V C -1.802 174.254 176.094 -0.062 0.000 1.251 293 V CA -0.697 61.558 62.300 -0.075 0.000 0.972 293 V CB 2.449 34.289 31.823 0.027 0.000 1.065 293 V HN -0.248 nan 8.190 nan 0.000 0.431 294 V N 6.824 126.641 119.914 -0.162 0.000 2.357 294 V HA 0.507 4.627 4.120 -0.000 0.000 0.284 294 V C -0.590 175.452 176.094 -0.087 0.000 1.018 294 V CA -0.311 61.933 62.300 -0.093 0.000 0.841 294 V CB 1.429 33.136 31.823 -0.195 0.000 0.991 294 V HN 0.726 nan 8.190 nan 0.000 0.437 295 F N 4.127 124.076 119.950 -0.002 0.000 2.451 295 F HA 0.580 5.107 4.527 -0.000 0.000 0.356 295 F C 1.062 176.894 175.800 0.054 0.000 1.178 295 F CA -0.338 57.682 58.000 0.033 0.000 1.210 295 F CB 0.565 39.592 39.000 0.044 0.000 1.504 295 F HN 0.589 nan 8.300 nan 0.000 0.598 296 A N 2.156 125.047 122.820 0.118 0.000 2.466 296 A HA 0.029 4.349 4.320 -0.000 0.000 0.238 296 A C 1.547 179.219 177.584 0.147 0.000 1.074 296 A CA -0.033 52.105 52.037 0.167 0.000 0.774 296 A CB 0.152 19.318 19.000 0.277 0.000 1.015 296 A HN 0.733 nan 8.150 nan 0.000 0.498 297 D N 1.106 121.572 120.400 0.111 0.000 2.104 297 D HA 0.030 4.670 4.640 -0.000 0.000 0.194 297 D C 1.222 177.517 176.300 -0.009 0.000 0.994 297 D CA 2.310 56.337 54.000 0.046 0.000 0.830 297 D CB -0.240 40.572 40.800 0.020 0.000 0.959 297 D HN 1.500 nan 8.370 nan 0.000 0.452 298 G N -0.793 107.953 108.800 -0.091 0.000 2.353 298 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.294 298 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.294 298 G C 0.965 175.732 174.900 -0.222 0.000 1.077 298 G CA 0.728 45.650 45.100 -0.297 0.000 1.098 298 G HN 0.628 nan 8.290 nan 0.000 0.511 299 A N 0.049 122.722 122.820 -0.246 0.000 1.948 299 A HA 0.341 4.661 4.320 -0.000 0.000 0.220 299 A C 3.177 180.777 177.584 0.026 0.000 1.177 299 A CA 2.549 54.515 52.037 -0.118 0.000 0.636 299 A CB -0.601 18.317 19.000 -0.137 0.000 0.815 299 A HN 2.751 nan 8.150 nan 0.000 0.449 300 G N -2.923 105.810 108.800 -0.112 0.000 2.184 300 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.264 300 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.264 300 G C 0.189 175.108 174.900 0.033 0.000 0.975 300 G CA 0.370 45.484 45.100 0.022 0.000 0.642 300 G HN 1.109 nan 8.290 nan 0.000 0.536 301 V N 0.988 120.893 119.914 -0.014 0.000 2.370 301 V HA 0.342 4.462 4.120 -0.000 0.000 0.283 301 V C -0.333 175.749 176.094 -0.020 0.000 1.023 301 V CA -0.925 61.376 62.300 0.001 0.000 0.857 301 V CB 1.752 33.578 31.823 0.005 0.000 0.985 301 V HN 0.016 nan 8.190 nan 0.000 0.443 302 P HA -0.269 nan 4.420 nan 0.000 0.216 302 P C 1.643 178.991 177.300 0.080 0.000 1.167 302 P CA 1.656 64.808 63.100 0.087 0.000 0.933 302 P CB 0.398 32.151 31.700 0.089 0.000 0.793 303 E N -0.640 119.588 120.200 0.047 0.000 2.070 303 E HA -0.203 4.146 4.350 -0.000 0.000 0.197 303 E C 1.944 178.552 176.600 0.013 0.000 1.004 303 E CA 1.208 57.630 56.400 0.038 0.000 0.805 303 E CB -0.565 29.144 29.700 0.015 0.000 0.744 303 E HN 0.128 nan 8.360 nan 0.000 0.451 304 L N 0.721 121.929 121.223 -0.025 0.000 2.093 304 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 304 L C 2.219 179.032 176.870 -0.095 0.000 1.085 304 L CA 0.900 55.707 54.840 -0.055 0.000 0.755 304 L CB -0.409 41.605 42.059 -0.074 0.000 0.904 304 L HN 0.117 nan 8.230 nan 0.000 0.435 305 D N 0.543 120.839 120.400 -0.174 0.000 2.117 305 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 305 D C 2.249 178.423 176.300 -0.210 0.000 0.987 305 D CA 1.563 55.350 54.000 -0.354 0.000 0.829 305 D CB -0.013 40.467 40.800 -0.535 0.000 0.961 305 D HN 0.302 nan 8.370 nan 0.000 0.460 306 A N 1.106 123.884 122.820 -0.070 0.000 1.902 306 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 306 A C 2.335 179.971 177.584 0.086 0.000 1.181 306 A CA 2.362 54.479 52.037 0.133 0.000 0.623 306 A CB -0.740 18.426 19.000 0.276 0.000 0.818 306 A HN 0.244 nan 8.150 nan 0.000 0.443 307 A N -0.360 122.488 122.820 0.047 0.000 1.902 307 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 307 A C 2.058 179.669 177.584 0.046 0.000 1.181 307 A CA 1.881 53.941 52.037 0.039 0.000 0.623 307 A CB -0.555 18.453 19.000 0.014 0.000 0.818 307 A HN 0.693 nan 8.150 nan 0.000 0.443 308 E N -0.154 120.080 120.200 0.056 0.000 2.106 308 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 308 E C 2.075 178.740 176.600 0.107 0.000 0.984 308 E CA 0.974 57.435 56.400 0.102 0.000 0.806 308 E CB -0.278 29.513 29.700 0.152 0.000 0.750 308 E HN 0.509 nan 8.360 nan 0.000 0.458 309 A N 1.266 124.143 122.820 0.095 0.000 1.940 309 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 309 A C 2.196 179.799 177.584 0.032 0.000 1.176 309 A CA 1.659 53.681 52.037 -0.024 0.000 0.631 309 A CB -0.544 18.410 19.000 -0.077 0.000 0.814 309 A HN 0.225 nan 8.150 nan 0.000 0.446 310 R N -0.546 119.991 120.500 0.062 0.000 2.066 310 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 310 R C 2.360 178.682 176.300 0.038 0.000 1.131 310 R CA 1.455 57.588 56.100 0.055 0.000 0.955 310 R CB -0.428 29.907 30.300 0.058 0.000 0.851 310 R HN 0.438 nan 8.270 nan 0.000 0.432 311 A N 0.692 123.537 122.820 0.040 0.000 1.902 311 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 311 A C 2.151 179.759 177.584 0.041 0.000 1.181 311 A CA 1.430 53.486 52.037 0.030 0.000 0.623 311 A CB -0.529 18.495 19.000 0.040 0.000 0.818 311 A HN 0.368 nan 8.150 nan 0.000 0.443 312 I N -0.540 120.081 120.570 0.086 0.000 2.315 312 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 312 I C 2.640 178.857 176.117 0.166 0.000 1.117 312 I CA 1.039 62.447 61.300 0.181 0.000 1.404 312 I CB -0.510 37.575 38.000 0.141 0.000 1.071 312 I HN 0.409 nan 8.210 nan 0.000 0.419 313 G N 0.687 109.534 108.800 0.078 0.000 2.408 313 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 313 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 313 G C 1.773 176.684 174.900 0.018 0.000 1.150 313 G CA 0.196 45.331 45.100 0.059 0.000 0.776 313 G HN 0.296 nan 8.290 nan 0.000 0.542 314 R N -0.293 120.200 120.500 -0.012 0.000 2.148 314 R HA 0.042 4.382 4.340 -0.000 0.000 0.227 314 R C 2.348 178.576 176.300 -0.121 0.000 1.103 314 R CA 0.813 56.884 56.100 -0.048 0.000 0.983 314 R CB -0.170 30.105 30.300 -0.041 0.000 0.874 314 R HN 0.339 nan 8.270 nan 0.000 0.451 315 V N -0.583 119.200 119.914 -0.219 0.000 2.575 315 V HA -0.045 4.075 4.120 -0.000 0.000 0.242 315 V C 1.154 176.874 176.094 -0.624 0.000 1.045 315 V CA 1.365 63.357 62.300 -0.513 0.000 1.065 315 V CB -0.101 31.212 31.823 -0.850 0.000 0.717 315 V HN 0.130 nan 8.190 nan 0.000 0.467 316 F N 0.434 120.382 119.950 -0.003 0.000 2.704 316 F HA 0.622 5.149 4.527 -0.000 0.000 0.304 316 F C 1.228 177.023 175.800 -0.010 0.000 1.094 316 F CA 0.240 58.236 58.000 -0.006 0.000 1.275 316 F CB -0.014 38.980 39.000 -0.010 0.000 1.073 316 F HN 0.216 nan 8.300 nan 0.000 0.586 317 G N 1.402 110.262 108.800 0.100 0.000 2.785 317 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 317 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 317 G C -0.489 174.451 174.900 0.067 0.000 1.155 317 G CA -1.267 43.870 45.100 0.062 0.000 0.760 317 G HN 0.219 nan 8.290 nan 0.000 0.624 318 R N 1.279 121.802 120.500 0.038 0.000 2.538 318 R HA 0.329 4.669 4.340 -0.000 0.000 0.282 318 R C 1.024 177.334 176.300 0.016 0.000 1.009 318 R CA 1.016 57.132 56.100 0.026 0.000 1.063 318 R CB 0.095 30.405 30.300 0.018 0.000 0.945 318 R HN 0.807 nan 8.270 nan 0.000 0.414 319 E N 0.235 120.435 120.200 -0.001 0.000 3.370 319 E HA -0.227 4.123 4.350 -0.000 0.000 0.291 319 E C 0.981 177.577 176.600 -0.008 0.000 0.916 319 E CA 1.118 57.507 56.400 -0.018 0.000 0.981 319 E CB -1.283 28.407 29.700 -0.017 0.000 1.498 319 E HN 0.946 nan 8.360 nan 0.000 0.452 320 G N -0.124 108.690 108.800 0.025 0.000 2.920 320 G HA2 0.243 4.203 3.960 -0.000 0.000 0.208 320 G HA3 0.243 4.203 3.960 -0.000 0.000 0.208 320 G C 0.123 175.033 174.900 0.016 0.000 1.159 320 G CA 0.680 45.807 45.100 0.044 0.000 0.784 320 G HN 0.268 nan 8.290 nan 0.000 0.535 321 V N 0.001 119.883 119.914 -0.052 0.000 2.924 321 V HA 0.482 4.602 4.120 -0.000 0.000 0.300 321 V C -2.648 173.343 176.094 -0.172 0.000 1.227 321 V CA -1.925 60.278 62.300 -0.162 0.000 0.954 321 V CB 2.912 34.487 31.823 -0.413 0.000 1.055 321 V HN -0.047 nan 8.190 nan 0.000 0.429 322 P HA 0.268 nan 4.420 nan 0.000 0.265 322 P C -1.189 175.988 177.300 -0.206 0.000 1.193 322 P CA 0.240 63.248 63.100 -0.153 0.000 0.765 322 P CB 0.699 32.325 31.700 -0.123 0.000 0.823 323 V N 2.764 122.550 119.914 -0.213 0.000 2.823 323 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 323 V C 0.105 176.044 176.094 -0.259 0.000 1.072 323 V CA -0.265 61.886 62.300 -0.247 0.000 0.937 323 V CB 2.300 33.964 31.823 -0.266 0.000 1.013 323 V HN 0.568 nan 8.190 nan 0.000 0.430 324 T N 2.374 116.733 114.554 -0.326 0.000 2.868 324 T HA 0.663 5.013 4.350 -0.000 0.000 0.306 324 T C -1.729 172.822 174.700 -0.247 0.000 1.224 324 T CA -0.270 61.635 62.100 -0.324 0.000 1.012 324 T CB 1.809 70.388 68.868 -0.483 0.000 1.221 324 T HN 0.426 nan 8.240 nan 0.000 0.499 325 V N 5.707 125.549 119.914 -0.120 0.000 2.564 325 V HA 0.309 4.429 4.120 -0.000 0.000 0.259 325 V C -2.123 173.966 176.094 -0.008 0.000 0.936 325 V CA -1.198 61.084 62.300 -0.030 0.000 0.867 325 V CB 1.095 32.902 31.823 -0.027 0.000 1.076 325 V HN 0.654 nan 8.190 nan 0.000 0.476 326 P HA -0.118 nan 4.420 nan 0.000 0.222 326 P C 1.535 178.928 177.300 0.156 0.000 1.147 326 P CA 0.841 64.012 63.100 0.118 0.000 0.790 326 P CB 0.140 31.985 31.700 0.242 0.000 0.780 327 K N -0.270 120.238 120.400 0.180 0.000 2.585 327 K HA -0.079 4.241 4.320 -0.000 0.000 0.194 327 K C 1.245 178.002 176.600 0.263 0.000 1.037 327 K CA 1.574 57.999 56.287 0.229 0.000 0.964 327 K CB -1.267 31.369 32.500 0.227 0.000 0.787 327 K HN 0.175 nan 8.250 nan 0.000 0.488 328 T N -1.276 113.324 114.554 0.077 0.000 2.962 328 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 328 T C 1.961 176.765 174.700 0.173 0.000 1.088 328 T CA 1.446 63.548 62.100 0.004 0.000 1.127 328 T CB -0.578 68.201 68.868 -0.148 0.000 0.883 328 T HN 0.472 nan 8.240 nan 0.000 0.493 329 T N -0.553 114.109 114.554 0.180 0.000 3.100 329 T HA 0.101 4.451 4.350 -0.000 0.000 0.253 329 T C 1.799 176.653 174.700 0.257 0.000 1.118 329 T CA 0.854 63.087 62.100 0.221 0.000 1.058 329 T CB -0.290 68.666 68.868 0.148 0.000 0.953 329 T HN 0.617 nan 8.240 nan 0.000 0.515 330 T N -2.957 111.750 114.554 0.255 0.000 2.980 330 T HA 0.563 4.913 4.350 -0.000 0.000 0.252 330 T C 1.192 175.985 174.700 0.154 0.000 0.962 330 T CA 0.479 62.709 62.100 0.216 0.000 0.932 330 T CB 0.244 69.239 68.868 0.212 0.000 1.188 330 T HN 1.178 nan 8.240 nan 0.000 0.500 331 G N 1.648 110.553 108.800 0.175 0.000 2.655 331 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.680 331 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.680 331 G C -1.120 173.710 174.900 -0.116 0.000 1.302 331 G CA -1.024 44.054 45.100 -0.035 0.000 0.872 331 G HN 0.586 nan 8.290 nan 0.000 0.540 332 R N -0.057 120.236 120.500 -0.346 0.000 2.216 332 R HA 0.384 4.724 4.340 -0.000 0.000 0.332 332 R C 1.020 177.027 176.300 -0.489 0.000 1.056 332 R CA -0.411 55.404 56.100 -0.474 0.000 0.901 332 R CB 0.444 30.200 30.300 -0.908 0.000 1.039 332 R HN 0.405 nan 8.270 nan 0.000 0.456 333 L N 4.111 125.154 121.223 -0.300 0.000 2.685 333 L HA 0.120 4.460 4.340 -0.000 0.000 0.233 333 L C 0.053 176.889 176.870 -0.057 0.000 1.173 333 L CA -0.104 54.654 54.840 -0.136 0.000 0.961 333 L CB -0.702 41.329 42.059 -0.046 0.000 1.217 333 L HN 0.726 nan 8.230 nan 0.000 0.478 334 Y N -0.412 119.830 120.300 -0.098 0.000 2.817 334 Y HA -0.529 4.021 4.550 -0.000 0.000 0.471 334 Y C 2.433 178.278 175.900 -0.092 0.000 1.142 334 Y CA 1.655 59.690 58.100 -0.109 0.000 2.725 334 Y CB -1.742 36.666 38.460 -0.088 0.000 1.169 334 Y HN 0.303 nan 8.280 nan 0.000 0.619 335 S N 0.652 116.425 115.700 0.122 0.000 2.469 335 S HA -0.002 4.468 4.470 -0.000 0.000 0.238 335 S C 1.828 176.421 174.600 -0.011 0.000 0.998 335 S CA 1.174 59.382 58.200 0.015 0.000 0.957 335 S CB -0.713 62.481 63.200 -0.010 0.000 0.764 335 S HN 0.925 nan 8.310 nan 0.000 0.514 336 G N 0.365 109.164 108.800 -0.001 0.000 2.777 336 G HA2 0.365 4.325 3.960 -0.000 0.000 0.211 336 G HA3 0.365 4.325 3.960 -0.000 0.000 0.211 336 G C 1.176 176.046 174.900 -0.049 0.000 1.149 336 G CA 0.238 45.318 45.100 -0.035 0.000 0.785 336 G HN 0.583 nan 8.290 nan 0.000 0.536 337 G N 1.295 110.065 108.800 -0.051 0.000 2.453 337 G HA2 0.021 3.981 3.960 -0.000 0.000 0.215 337 G HA3 0.021 3.981 3.960 -0.000 0.000 0.215 337 G C 1.759 176.643 174.900 -0.028 0.000 1.201 337 G CA 1.313 46.382 45.100 -0.053 0.000 0.784 337 G HN 0.443 nan 8.290 nan 0.000 0.545 338 G N 1.438 110.221 108.800 -0.028 0.000 2.418 338 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.217 338 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.217 338 G C 0.049 174.927 174.900 -0.038 0.000 1.158 338 G CA 1.216 46.306 45.100 -0.017 0.000 0.771 338 G HN 0.402 nan 8.290 nan 0.000 0.545 339 P HA -0.073 nan 4.420 nan 0.000 0.215 339 P C 2.017 179.260 177.300 -0.095 0.000 1.157 339 P CA 0.494 63.549 63.100 -0.074 0.000 0.868 339 P CB -0.059 31.596 31.700 -0.075 0.000 0.788 340 L N -0.150 121.019 121.223 -0.090 0.000 2.046 340 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 340 L C 1.555 178.400 176.870 -0.041 0.000 1.077 340 L CA 2.073 56.848 54.840 -0.109 0.000 0.747 340 L CB -1.453 40.532 42.059 -0.123 0.000 0.896 340 L HN -0.129 nan 8.230 nan 0.000 0.432 341 D N -0.956 119.438 120.400 -0.010 0.000 2.117 341 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 341 D C 2.358 178.542 176.300 -0.193 0.000 0.987 341 D CA 1.524 55.521 54.000 -0.004 0.000 0.829 341 D CB -0.229 40.608 40.800 0.063 0.000 0.961 341 D HN 0.236 nan 8.370 nan 0.000 0.460 342 V N 0.476 120.295 119.914 -0.159 0.000 2.332 342 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 342 V C 2.604 178.558 176.094 -0.234 0.000 1.055 342 V CA 1.041 63.222 62.300 -0.199 0.000 1.038 342 V CB -0.394 31.353 31.823 -0.127 0.000 0.651 342 V HN 0.074 nan 8.190 nan 0.000 0.450 343 V N 0.010 119.806 119.914 -0.197 0.000 2.343 343 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 343 V C 2.531 178.516 176.094 -0.181 0.000 1.051 343 V CA 2.578 64.742 62.300 -0.225 0.000 1.036 343 V CB -0.979 30.725 31.823 -0.200 0.000 0.654 343 V HN 0.647 nan 8.190 nan 0.000 0.451 344 T N 0.249 114.769 114.554 -0.056 0.000 2.867 344 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 344 T C 2.021 176.644 174.700 -0.128 0.000 1.057 344 T CA 1.373 63.546 62.100 0.121 0.000 1.136 344 T CB -0.311 68.769 68.868 0.353 0.000 0.874 344 T HN 0.558 nan 8.240 nan 0.000 0.466 345 A N 1.375 123.836 122.820 -0.599 0.000 1.872 345 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 345 A C 2.289 179.727 177.584 -0.243 0.000 1.187 345 A CA 0.889 52.478 52.037 -0.746 0.000 0.614 345 A CB -0.796 17.633 19.000 -0.951 0.000 0.826 345 A HN 0.437 nan 8.150 nan 0.000 0.442 346 L N -0.876 120.211 121.223 -0.227 0.000 2.042 346 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 346 L C 2.850 179.646 176.870 -0.125 0.000 1.076 346 L CA 1.269 56.036 54.840 -0.122 0.000 0.749 346 L CB -0.500 41.476 42.059 -0.139 0.000 0.893 346 L HN 0.355 nan 8.230 nan 0.000 0.432 347 M N -0.864 118.556 119.600 -0.301 0.000 2.159 347 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 347 M C 2.514 178.624 176.300 -0.318 0.000 1.063 347 M CA 1.493 56.438 55.300 -0.591 0.000 1.110 347 M CB -0.976 30.730 32.600 -1.489 0.000 1.374 347 M HN 0.190 nan 8.290 nan 0.000 0.411 348 S N 1.092 116.802 115.700 0.017 0.000 2.356 348 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 348 S C 2.030 176.735 174.600 0.174 0.000 1.032 348 S CA 1.066 59.452 58.200 0.310 0.000 1.005 348 S CB -0.379 63.086 63.200 0.441 0.000 0.867 348 S HN 0.421 nan 8.310 nan 0.000 0.449 349 L N 0.835 122.118 121.223 0.100 0.000 2.046 349 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 349 L C 2.771 179.683 176.870 0.070 0.000 1.077 349 L CA 1.283 56.173 54.840 0.084 0.000 0.747 349 L CB -0.490 41.608 42.059 0.064 0.000 0.896 349 L HN 0.229 nan 8.230 nan 0.000 0.432 350 R N 0.190 120.715 120.500 0.041 0.000 2.092 350 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 350 R C 2.012 178.337 176.300 0.042 0.000 1.119 350 R CA 1.361 57.479 56.100 0.030 0.000 0.970 350 R CB 0.109 30.407 30.300 -0.004 0.000 0.864 350 R HN 0.167 nan 8.270 nan 0.000 0.440 351 E N -1.167 119.075 120.200 0.069 0.000 2.442 351 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 351 E C 0.618 177.303 176.600 0.142 0.000 1.030 351 E CA 0.750 57.234 56.400 0.140 0.000 0.869 351 E CB 0.569 30.447 29.700 0.298 0.000 0.857 351 E HN 0.544 nan 8.360 nan 0.000 0.505 352 G N 0.129 109.005 108.800 0.126 0.000 2.143 352 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 352 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 352 G C 0.092 175.061 174.900 0.114 0.000 0.991 352 G CA 0.465 45.627 45.100 0.103 0.000 0.689 352 G HN 0.605 nan 8.290 nan 0.000 0.522 353 V N -2.681 117.333 119.914 0.166 0.000 2.888 353 V HA 0.804 4.924 4.120 -0.000 0.000 0.309 353 V C 0.219 176.430 176.094 0.195 0.000 1.114 353 V CA -1.824 60.565 62.300 0.147 0.000 0.940 353 V CB 1.952 33.849 31.823 0.124 0.000 1.021 353 V HN 0.340 nan 8.190 nan 0.000 0.426 354 I N 3.915 124.558 120.570 0.123 0.000 2.371 354 I HA 0.582 4.752 4.170 -0.000 0.000 0.290 354 I C 1.178 177.342 176.117 0.080 0.000 1.028 354 I CA -0.069 61.308 61.300 0.129 0.000 1.345 354 I CB 1.442 39.452 38.000 0.017 0.000 1.407 354 I HN 0.974 nan 8.210 nan 0.000 0.501 355 A N 9.861 132.785 122.820 0.174 0.000 2.520 355 A HA 0.313 4.633 4.320 -0.000 0.000 0.245 355 A C -2.128 175.418 177.584 -0.063 0.000 1.072 355 A CA -0.850 51.198 52.037 0.020 0.000 0.761 355 A CB -0.562 18.549 19.000 0.185 0.000 1.004 355 A HN 0.466 nan 8.150 nan 0.000 0.499 356 P HA 0.248 nan 4.420 nan 0.000 0.277 356 P C -0.366 176.881 177.300 -0.087 0.000 1.271 356 P CA -0.133 62.906 63.100 -0.102 0.000 0.795 356 P CB 0.693 32.332 31.700 -0.102 0.000 1.101 357 T N 0.283 114.790 114.554 -0.078 0.000 2.794 357 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 357 T C 0.053 174.725 174.700 -0.046 0.000 0.987 357 T CA -0.195 61.868 62.100 -0.062 0.000 0.993 357 T CB 0.964 69.796 68.868 -0.060 0.000 0.939 357 T HN 0.489 nan 8.240 nan 0.000 0.449 358 A N 1.939 124.739 122.820 -0.033 0.000 2.256 358 A HA 0.862 5.182 4.320 -0.000 0.000 0.318 358 A C 1.447 179.024 177.584 -0.013 0.000 1.103 358 A CA 0.135 52.167 52.037 -0.008 0.000 0.860 358 A CB -0.022 18.999 19.000 0.035 0.000 1.182 358 A HN 1.325 nan 8.150 nan 0.000 0.501 359 G N -1.054 107.753 108.800 0.010 0.000 3.548 359 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.224 359 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.224 359 G C 0.564 175.463 174.900 -0.003 0.000 1.351 359 G CA 0.389 45.491 45.100 0.004 0.000 0.905 359 G HN 1.689 nan 8.290 nan 0.000 0.561 360 V N 2.853 122.758 119.914 -0.015 0.000 2.584 360 V HA 0.317 4.436 4.120 -0.000 0.000 0.303 360 V C 1.810 177.911 176.094 0.011 0.000 1.035 360 V CA 1.992 64.294 62.300 0.004 0.000 1.172 360 V CB 0.900 32.732 31.823 0.015 0.000 0.896 360 V HN 1.128 nan 8.190 nan 0.000 0.486 361 T N -0.478 114.087 114.554 0.018 0.000 2.987 361 T HA 0.155 4.505 4.350 -0.000 0.000 0.248 361 T C 0.606 175.316 174.700 0.016 0.000 0.997 361 T CA 0.472 62.579 62.100 0.013 0.000 1.013 361 T CB 0.466 69.340 68.868 0.011 0.000 1.077 361 T HN 0.797 nan 8.240 nan 0.000 0.483 362 S N 1.265 116.981 115.700 0.026 0.000 2.779 362 S HA 0.664 5.133 4.470 -0.000 0.000 0.293 362 S C -0.953 173.674 174.600 0.045 0.000 1.150 362 S CA -0.697 57.517 58.200 0.023 0.000 1.057 362 S CB 1.630 64.836 63.200 0.010 0.000 1.021 362 S HN 0.183 nan 8.310 nan 0.000 0.485 363 V N 4.709 124.653 119.914 0.051 0.000 2.406 363 V HA 0.417 4.537 4.120 -0.000 0.000 0.272 363 V C -2.117 173.984 176.094 0.013 0.000 1.043 363 V CA -1.684 60.676 62.300 0.100 0.000 0.915 363 V CB 0.748 32.635 31.823 0.107 0.000 0.988 363 V HN 0.742 nan 8.190 nan 0.000 0.466 364 P HA 0.123 nan 4.420 nan 0.000 0.265 364 P C 0.679 177.861 177.300 -0.197 0.000 1.193 364 P CA -0.319 62.636 63.100 -0.242 0.000 0.765 364 P CB 0.576 31.946 31.700 -0.550 0.000 0.823 365 R N 3.819 124.242 120.500 -0.127 0.000 2.139 365 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 365 R C 1.774 178.023 176.300 -0.084 0.000 1.145 365 R CA 1.916 57.970 56.100 -0.077 0.000 0.976 365 R CB -1.011 29.254 30.300 -0.058 0.000 0.866 365 R HN 0.563 nan 8.270 nan 0.000 0.449 366 E N -0.911 119.191 120.200 -0.163 0.000 2.147 366 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 366 E C 1.092 177.690 176.600 -0.003 0.000 1.005 366 E CA 1.477 57.798 56.400 -0.132 0.000 0.810 366 E CB -0.167 29.393 29.700 -0.234 0.000 0.736 366 E HN 0.484 nan 8.360 nan 0.000 0.460 367 Y N -0.343 119.961 120.300 0.006 0.000 2.373 367 Y HA 0.141 4.690 4.550 -0.000 0.000 0.293 367 Y C 1.668 177.536 175.900 -0.054 0.000 1.129 367 Y CA 0.733 58.826 58.100 -0.012 0.000 1.226 367 Y CB -0.688 37.763 38.460 -0.015 0.000 1.000 367 Y HN 0.141 nan 8.280 nan 0.000 0.549 368 G N 1.855 110.709 108.800 0.091 0.000 2.386 368 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.295 368 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.295 368 G C 0.014 174.909 174.900 -0.008 0.000 0.979 368 G CA 0.728 45.845 45.100 0.028 0.000 1.193 368 G HN 0.558 nan 8.290 nan 0.000 0.508 369 I N -3.006 117.538 120.570 -0.044 0.000 2.828 369 I HA 0.725 4.895 4.170 -0.000 0.000 0.302 369 I C -0.916 175.134 176.117 -0.111 0.000 1.101 369 I CA -1.627 59.599 61.300 -0.123 0.000 1.031 369 I CB 2.506 40.328 38.000 -0.298 0.000 1.231 369 I HN -0.025 nan 8.210 nan 0.000 0.427 370 D N 5.457 125.787 120.400 -0.117 0.000 2.500 370 D HA 0.331 4.971 4.640 -0.000 0.000 0.219 370 D C -0.903 175.320 176.300 -0.128 0.000 1.137 370 D CA -0.116 53.826 54.000 -0.098 0.000 0.946 370 D CB 0.565 41.317 40.800 -0.080 0.000 1.022 370 D HN 0.611 nan 8.370 nan 0.000 0.518 371 L N 3.745 124.893 121.223 -0.125 0.000 2.319 371 L HA 0.290 4.630 4.340 -0.000 0.000 0.280 371 L C -0.322 176.490 176.870 -0.096 0.000 1.099 371 L CA -0.759 54.004 54.840 -0.129 0.000 0.828 371 L CB 1.220 43.218 42.059 -0.103 0.000 1.150 371 L HN 0.092 nan 8.230 nan 0.000 0.442 372 V N 6.980 126.826 119.914 -0.113 0.000 2.415 372 V HA 0.185 4.305 4.120 -0.000 0.000 0.267 372 V C 0.267 176.312 176.094 -0.080 0.000 1.042 372 V CA 0.023 62.264 62.300 -0.098 0.000 1.000 372 V CB 0.553 32.303 31.823 -0.122 0.000 1.015 372 V HN 0.533 nan 8.190 nan 0.000 0.478 373 L N 4.442 125.628 121.223 -0.060 0.000 2.370 373 L HA 0.901 5.241 4.340 -0.000 0.000 0.266 373 L C 1.063 177.905 176.870 -0.045 0.000 1.002 373 L CA 0.178 54.989 54.840 -0.048 0.000 0.818 373 L CB 1.865 43.904 42.059 -0.032 0.000 1.325 373 L HN 0.753 nan 8.230 nan 0.000 0.418 374 G N 1.376 110.150 108.800 -0.044 0.000 3.031 374 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.289 374 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.289 374 G C -0.061 174.805 174.900 -0.058 0.000 1.393 374 G CA -0.286 44.788 45.100 -0.043 0.000 1.010 374 G HN 0.524 nan 8.290 nan 0.000 0.579 375 E N 2.627 122.794 120.200 -0.055 0.000 2.283 375 E HA 0.575 4.925 4.350 -0.000 0.000 0.267 375 E C -2.299 174.259 176.600 -0.070 0.000 1.045 375 E CA -1.933 54.428 56.400 -0.064 0.000 0.884 375 E CB 0.325 29.995 29.700 -0.050 0.000 1.106 375 E HN 0.297 nan 8.360 nan 0.000 0.408 376 P HA 0.170 nan 4.420 nan 0.000 0.271 376 P C -0.437 176.839 177.300 -0.040 0.000 1.218 376 P CA -0.072 62.985 63.100 -0.071 0.000 0.780 376 P CB 0.564 32.211 31.700 -0.089 0.000 0.901 377 R N 1.695 122.179 120.500 -0.027 0.000 2.246 377 R HA 0.286 4.626 4.340 -0.000 0.000 0.332 377 R C -0.324 175.980 176.300 0.007 0.000 0.974 377 R CA -0.310 55.780 56.100 -0.017 0.000 0.837 377 R CB 0.374 30.656 30.300 -0.029 0.000 1.145 377 R HN 0.491 nan 8.270 nan 0.000 0.467 378 S N 2.308 118.014 115.700 0.010 0.000 3.919 378 S HA -0.002 4.468 4.470 -0.000 0.000 0.245 378 S C 1.014 175.627 174.600 0.022 0.000 1.344 378 S CA -0.333 57.882 58.200 0.025 0.000 0.896 378 S CB 0.503 63.717 63.200 0.023 0.000 1.557 378 S HN 0.739 nan 8.310 nan 0.000 0.468 379 T N -1.739 112.831 114.554 0.026 0.000 3.069 379 T HA 0.508 4.858 4.350 -0.000 0.000 0.252 379 T C 0.914 175.633 174.700 0.031 0.000 1.053 379 T CA 0.186 62.298 62.100 0.020 0.000 0.964 379 T CB -0.481 68.393 68.868 0.010 0.000 1.005 379 T HN 1.626 nan 8.240 nan 0.000 0.532 380 A N 2.857 125.704 122.820 0.046 0.000 2.251 380 A HA -0.040 4.280 4.320 -0.000 0.000 0.283 380 A C -1.689 175.926 177.584 0.051 0.000 1.415 380 A CA 0.135 52.204 52.037 0.053 0.000 0.742 380 A CB -1.993 17.032 19.000 0.041 0.000 1.151 380 A HN 0.607 nan 8.150 nan 0.000 0.354 381 P HA 0.191 nan 4.420 nan 0.000 0.272 381 P C 0.597 177.933 177.300 0.060 0.000 1.223 381 P CA -0.162 62.974 63.100 0.061 0.000 0.784 381 P CB 0.941 32.693 31.700 0.087 0.000 0.923 382 R N 0.230 120.759 120.500 0.048 0.000 2.369 382 R HA 0.162 4.502 4.340 -0.000 0.000 0.210 382 R C -0.269 176.058 176.300 0.046 0.000 0.881 382 R CA 0.502 56.629 56.100 0.044 0.000 1.031 382 R CB 0.786 31.104 30.300 0.030 0.000 1.184 382 R HN 0.468 nan 8.270 nan 0.000 0.581 383 T N 0.446 115.028 114.554 0.047 0.000 2.921 383 T HA 0.675 5.025 4.350 -0.000 0.000 0.297 383 T C -1.362 173.373 174.700 0.057 0.000 1.013 383 T CA -0.516 61.614 62.100 0.049 0.000 0.990 383 T CB 1.909 70.805 68.868 0.046 0.000 1.023 383 T HN 0.208 nan 8.240 nan 0.000 0.447 384 A N 2.507 125.366 122.820 0.066 0.000 2.413 384 A HA 0.925 5.245 4.320 -0.000 0.000 0.307 384 A C -1.554 176.084 177.584 0.090 0.000 1.087 384 A CA -0.746 51.350 52.037 0.098 0.000 0.750 384 A CB 1.449 20.525 19.000 0.128 0.000 1.296 384 A HN 0.719 nan 8.150 nan 0.000 0.423 385 L N 1.767 123.062 121.223 0.121 0.000 2.362 385 L HA 0.749 5.089 4.340 -0.000 0.000 0.275 385 L C -1.259 175.713 176.870 0.170 0.000 0.998 385 L CA -0.338 54.578 54.840 0.126 0.000 0.820 385 L CB 1.927 44.066 42.059 0.134 0.000 1.270 385 L HN 0.434 nan 8.230 nan 0.000 0.415 386 V N 6.217 126.207 119.914 0.127 0.000 2.495 386 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 386 V C -0.208 175.958 176.094 0.121 0.000 1.031 386 V CA -0.524 61.857 62.300 0.135 0.000 0.871 386 V CB 1.623 33.469 31.823 0.038 0.000 0.988 386 V HN 0.638 nan 8.190 nan 0.000 0.432 387 L N 3.952 125.257 121.223 0.138 0.000 2.346 387 L HA 0.977 5.317 4.340 -0.000 0.000 0.274 387 L C -0.101 176.822 176.870 0.088 0.000 1.007 387 L CA -0.621 54.287 54.840 0.113 0.000 0.818 387 L CB 2.056 44.191 42.059 0.126 0.000 1.284 387 L HN 0.743 nan 8.230 nan 0.000 0.424 388 A N 2.788 125.651 122.820 0.072 0.000 2.488 388 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 388 A C -1.096 176.523 177.584 0.058 0.000 1.044 388 A CA -0.686 51.380 52.037 0.048 0.000 0.693 388 A CB 1.692 20.712 19.000 0.032 0.000 1.272 388 A HN 0.770 nan 8.150 nan 0.000 0.402 389 R N 0.298 120.821 120.500 0.038 0.000 2.778 389 R HA 0.727 5.067 4.340 -0.000 0.000 0.277 389 R C 0.189 176.532 176.300 0.073 0.000 0.977 389 R CA -0.251 55.891 56.100 0.070 0.000 0.950 389 R CB 2.264 32.586 30.300 0.036 0.000 1.165 389 R HN 0.921 nan 8.270 nan 0.000 0.474 390 G N 0.526 109.441 108.800 0.191 0.000 2.495 390 G HA2 0.367 4.327 3.960 -0.000 0.000 0.318 390 G HA3 0.367 4.327 3.960 -0.000 0.000 0.318 390 G C -1.031 174.054 174.900 0.309 0.000 1.257 390 G CA -0.870 44.351 45.100 0.202 0.000 0.962 390 G HN 0.513 nan 8.290 nan 0.000 0.483 391 R N 0.688 121.278 120.500 0.150 0.000 2.523 391 R HA -0.008 4.332 4.340 -0.000 0.000 0.281 391 R C -0.127 176.324 176.300 0.251 0.000 0.969 391 R CA 0.811 56.907 56.100 -0.007 0.000 1.093 391 R CB -0.051 30.141 30.300 -0.180 0.000 0.917 391 R HN 0.802 nan 8.270 nan 0.000 0.408 392 W N 2.052 123.453 121.300 0.168 0.000 1.422 392 W HA -0.184 4.476 4.660 -0.000 0.000 0.253 392 W C 0.960 177.364 176.519 -0.192 0.000 1.031 392 W CA 0.127 57.523 57.345 0.085 0.000 0.414 392 W CB -1.651 27.950 29.460 0.235 0.000 2.048 392 W HN 0.979 nan 8.180 nan 0.000 1.118 393 G N -1.390 107.383 108.800 -0.045 0.000 2.205 393 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.180 393 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.180 393 G C -0.114 174.601 174.900 -0.307 0.000 1.004 393 G CA -0.500 44.326 45.100 -0.456 0.000 0.670 393 G HN 0.202 nan 8.290 nan 0.000 0.496 394 F N 2.415 122.484 119.950 0.198 0.000 2.543 394 F HA 0.414 4.941 4.527 -0.000 0.000 0.375 394 F C 0.767 176.639 175.800 0.120 0.000 1.075 394 F CA -0.151 58.015 58.000 0.276 0.000 1.225 394 F CB 0.549 39.696 39.000 0.244 0.000 1.099 394 F HN -0.046 nan 8.300 nan 0.000 0.561 395 N N 1.856 120.715 118.700 0.265 0.000 2.284 395 N HA 0.412 5.152 4.740 -0.000 0.000 0.300 395 N C -1.296 174.308 175.510 0.156 0.000 1.047 395 N CA -0.583 52.562 53.050 0.159 0.000 0.821 395 N CB 2.168 40.711 38.487 0.093 0.000 1.337 395 N HN 0.460 nan 8.380 nan 0.000 0.482 396 S N 0.295 116.067 115.700 0.120 0.000 2.548 396 S HA 0.815 5.285 4.470 -0.000 0.000 0.276 396 S C -1.585 173.066 174.600 0.086 0.000 1.129 396 S CA -0.530 57.731 58.200 0.101 0.000 0.931 396 S CB 1.165 64.420 63.200 0.092 0.000 1.068 396 S HN 0.690 nan 8.310 nan 0.000 0.480 397 A N 2.534 125.402 122.820 0.080 0.000 2.475 397 A HA 0.984 5.304 4.320 -0.000 0.000 0.301 397 A C -0.729 176.897 177.584 0.070 0.000 1.059 397 A CA -0.403 51.683 52.037 0.083 0.000 0.710 397 A CB 1.634 20.689 19.000 0.092 0.000 1.288 397 A HN 1.512 nan 8.150 nan 0.000 0.408 398 A N 0.574 123.436 122.820 0.069 0.000 2.455 398 A HA 0.712 5.032 4.320 -0.000 0.000 0.300 398 A C -1.140 176.480 177.584 0.059 0.000 1.040 398 A CA -0.349 51.720 52.037 0.053 0.000 0.697 398 A CB 1.496 20.515 19.000 0.031 0.000 1.265 398 A HN 2.167 nan 8.150 nan 0.000 0.407 399 V N 4.158 124.106 119.914 0.055 0.000 2.417 399 V HA 0.763 4.883 4.120 -0.000 0.000 0.291 399 V C -1.013 175.106 176.094 0.042 0.000 1.024 399 V CA -0.532 61.805 62.300 0.060 0.000 0.861 399 V CB 0.911 32.778 31.823 0.074 0.000 0.985 399 V HN 0.762 nan 8.190 nan 0.000 0.436 400 L N 6.997 128.241 121.223 0.035 0.000 2.334 400 L HA 0.738 5.078 4.340 -0.000 0.000 0.273 400 L C 0.060 176.953 176.870 0.040 0.000 1.013 400 L CA -0.799 54.057 54.840 0.026 0.000 0.816 400 L CB 2.020 44.076 42.059 -0.005 0.000 1.278 400 L HN 0.544 nan 8.230 nan 0.000 0.431 401 R N 1.290 121.819 120.500 0.048 0.000 2.621 401 R HA 0.435 4.775 4.340 -0.000 0.000 0.292 401 R C -0.664 175.679 176.300 0.071 0.000 0.969 401 R CA -1.149 54.982 56.100 0.052 0.000 0.887 401 R CB 2.204 32.529 30.300 0.042 0.000 1.180 401 R HN 0.432 nan 8.270 nan 0.000 0.450 402 R N 2.251 122.790 120.500 0.065 0.000 2.640 402 R HA 0.007 4.347 4.340 -0.000 0.000 0.270 402 R C -0.186 176.176 176.300 0.104 0.000 1.024 402 R CA 0.415 56.566 56.100 0.086 0.000 1.085 402 R CB 0.152 30.487 30.300 0.059 0.000 0.963 402 R HN 0.483 nan 8.270 nan 0.000 0.426 403 F N 0.000 119.951 119.950 0.002 0.000 2.286 403 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 403 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 403 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574