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 2jjk_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.324 176.300 0.040 0.000 2.045 9 D CA 0.000 54.018 54.000 0.030 0.000 0.868 9 D CB 0.000 40.820 40.800 0.033 0.000 0.688 10 V N 2.040 121.978 119.914 0.039 0.000 2.843 10 V HA 0.110 4.230 4.120 0.000 0.000 0.305 10 V C -0.214 175.926 176.094 0.077 0.000 1.120 10 V CA 0.751 63.081 62.300 0.051 0.000 1.254 10 V CB 0.500 32.350 31.823 0.044 0.000 0.901 10 V HN 0.561 nan 8.190 nan 0.000 0.503 11 N N 2.794 121.556 118.700 0.104 0.000 2.371 11 N HA 0.477 5.217 4.740 0.000 0.000 0.291 11 N C -0.629 175.008 175.510 0.213 0.000 1.053 11 N CA -0.048 53.101 53.050 0.164 0.000 0.870 11 N CB 2.242 40.850 38.487 0.202 0.000 1.503 11 N HN 0.903 nan 8.380 nan 0.000 0.485 12 T N -0.058 114.621 114.554 0.209 0.000 2.944 12 T HA 0.321 4.671 4.350 0.000 0.000 0.284 12 T C 1.436 176.259 174.700 0.205 0.000 1.010 12 T CA -0.715 61.509 62.100 0.206 0.000 1.025 12 T CB 1.217 70.160 68.868 0.125 0.000 1.079 12 T HN 0.291 nan 8.240 nan 0.000 0.516 13 L N 1.300 122.543 121.223 0.034 0.000 2.042 13 L HA -0.019 4.321 4.340 0.000 0.000 0.210 13 L C 2.570 179.399 176.870 -0.068 0.000 1.076 13 L CA 2.204 56.838 54.840 -0.344 0.000 0.749 13 L CB -1.222 40.414 42.059 -0.704 0.000 0.893 13 L HN 0.965 nan 8.230 nan 0.000 0.432 14 T N -0.485 114.067 114.554 -0.005 0.000 2.652 14 T HA -0.268 4.082 4.350 0.000 0.000 0.267 14 T C 1.935 176.664 174.700 0.048 0.000 1.039 14 T CA 1.787 63.894 62.100 0.011 0.000 1.153 14 T CB -0.370 68.509 68.868 0.018 0.000 0.863 14 T HN 0.385 nan 8.240 nan 0.000 0.428 15 R N 0.109 120.657 120.500 0.080 0.000 2.096 15 R HA -0.144 4.196 4.340 0.000 0.000 0.240 15 R C 2.267 178.638 176.300 0.118 0.000 1.139 15 R CA 1.757 57.910 56.100 0.089 0.000 0.952 15 R CB -0.622 29.741 30.300 0.105 0.000 0.854 15 R HN 0.432 nan 8.270 nan 0.000 0.436 16 F N 0.664 120.642 119.950 0.048 0.000 2.095 16 F HA -0.215 4.313 4.527 0.000 0.000 0.298 16 F C 1.943 177.763 175.800 0.033 0.000 1.104 16 F CA 1.762 59.811 58.000 0.082 0.000 1.232 16 F CB -0.368 38.754 39.000 0.204 0.000 0.987 16 F HN -0.145 nan 8.300 nan 0.000 0.475 17 V N 0.177 120.179 119.914 0.147 0.000 2.427 17 V HA -0.304 3.816 4.120 0.000 0.000 0.248 17 V C 2.316 178.363 176.094 -0.080 0.000 1.051 17 V CA 1.978 64.294 62.300 0.027 0.000 1.048 17 V CB -0.504 31.349 31.823 0.050 0.000 0.666 17 V HN 0.434 nan 8.190 nan 0.000 0.456 18 M N 0.024 119.595 119.600 -0.048 0.000 2.099 18 M HA -0.121 4.359 4.480 0.000 0.000 0.262 18 M C 1.977 178.232 176.300 -0.076 0.000 1.067 18 M CA 1.796 57.069 55.300 -0.046 0.000 1.124 18 M CB -0.512 32.078 32.600 -0.017 0.000 1.353 18 M HN 0.259 nan 8.290 nan 0.000 0.410 19 E N -0.188 119.946 120.200 -0.109 0.000 2.152 19 E HA -0.134 4.216 4.350 0.000 0.000 0.192 19 E C 1.827 178.319 176.600 -0.180 0.000 0.983 19 E CA 1.086 57.410 56.400 -0.126 0.000 0.818 19 E CB -0.128 29.506 29.700 -0.110 0.000 0.758 19 E HN 0.395 nan 8.360 nan 0.000 0.467 20 E N -0.432 119.592 120.200 -0.294 0.000 2.110 20 E HA -0.094 4.257 4.350 0.000 0.000 0.193 20 E C 2.002 178.527 176.600 -0.126 0.000 0.988 20 E CA 1.148 57.395 56.400 -0.255 0.000 0.804 20 E CB -0.668 28.823 29.700 -0.348 0.000 0.745 20 E HN 0.403 nan 8.360 nan 0.000 0.458 21 G N 1.018 109.758 108.800 -0.101 0.000 2.418 21 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 21 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 21 G C 1.712 176.590 174.900 -0.037 0.000 1.158 21 G CA 0.607 45.677 45.100 -0.050 0.000 0.771 21 G HN 0.211 nan 8.290 nan 0.000 0.545 22 R N 0.085 120.557 120.500 -0.047 0.000 2.119 22 R HA 0.115 4.455 4.340 0.000 0.000 0.222 22 R C 2.490 178.771 176.300 -0.033 0.000 1.088 22 R CA 0.921 57.001 56.100 -0.033 0.000 0.984 22 R CB -0.102 30.178 30.300 -0.033 0.000 0.884 22 R HN 0.249 nan 8.270 nan 0.000 0.447 23 K N 0.219 120.590 120.400 -0.047 0.000 2.211 23 K HA -0.001 4.319 4.320 0.000 0.000 0.203 23 K C 1.611 178.196 176.600 -0.025 0.000 1.050 23 K CA 1.215 57.479 56.287 -0.039 0.000 0.945 23 K CB 0.185 32.653 32.500 -0.054 0.000 0.732 23 K HN 0.116 nan 8.250 nan 0.000 0.451 24 A N 0.457 123.263 122.820 -0.023 0.000 2.308 24 A HA 0.117 4.437 4.320 0.000 0.000 0.217 24 A C 0.270 177.855 177.584 0.002 0.000 1.216 24 A CA -0.125 51.909 52.037 -0.006 0.000 0.864 24 A CB -0.092 18.909 19.000 0.001 0.000 0.902 24 A HN 0.269 nan 8.150 nan 0.000 0.499 25 R N -1.177 119.320 120.500 -0.005 0.000 3.741 25 R HA -0.181 4.159 4.340 0.000 0.000 0.292 25 R C 0.806 177.111 176.300 0.008 0.000 1.176 25 R CA 0.329 56.429 56.100 -0.000 0.000 0.794 25 R CB -2.161 28.140 30.300 0.001 0.000 1.213 25 R HN 0.662 nan 8.270 nan 0.000 0.494 26 G N -0.644 108.163 108.800 0.011 0.000 2.634 26 G HA2 0.163 4.123 3.960 0.000 0.000 0.255 26 G HA3 0.163 4.123 3.960 0.000 0.000 0.255 26 G C 1.164 176.079 174.900 0.025 0.000 1.205 26 G CA 0.111 45.227 45.100 0.027 0.000 0.884 26 G HN 0.286 nan 8.290 nan 0.000 0.549 27 T N -2.995 111.582 114.554 0.039 0.000 3.055 27 T HA 0.273 4.623 4.350 0.000 0.000 0.265 27 T C 1.847 176.568 174.700 0.034 0.000 1.111 27 T CA 1.130 63.250 62.100 0.034 0.000 1.118 27 T CB -0.009 68.883 68.868 0.041 0.000 0.909 27 T HN 2.120 nan 8.240 nan 0.000 0.501 28 G N 0.872 109.697 108.800 0.041 0.000 2.194 28 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 28 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 28 G C 0.614 175.543 174.900 0.048 0.000 0.987 28 G CA 0.529 45.647 45.100 0.029 0.000 0.635 28 G HN 0.565 nan 8.290 nan 0.000 0.520 29 E N -0.338 119.921 120.200 0.098 0.000 2.072 29 E HA -0.027 4.323 4.350 0.000 0.000 0.191 29 E C 2.460 179.130 176.600 0.116 0.000 0.985 29 E CA 1.400 57.892 56.400 0.154 0.000 0.801 29 E CB -0.096 29.746 29.700 0.238 0.000 0.750 29 E HN 0.594 nan 8.360 nan 0.000 0.452 30 L N 0.560 121.814 121.223 0.051 0.000 2.201 30 L HA -0.076 4.264 4.340 0.000 0.000 0.212 30 L C 2.097 178.876 176.870 -0.151 0.000 1.105 30 L CA 1.680 56.372 54.840 -0.246 0.000 0.775 30 L CB -0.473 41.392 42.059 -0.323 0.000 0.913 30 L HN 0.040 nan 8.230 nan 0.000 0.440 31 T N -0.806 113.709 114.554 -0.066 0.000 2.777 31 T HA -0.144 4.206 4.350 0.000 0.000 0.266 31 T C 1.825 176.489 174.700 -0.060 0.000 1.040 31 T CA 1.345 63.409 62.100 -0.060 0.000 1.141 31 T CB -0.103 68.746 68.868 -0.031 0.000 0.868 31 T HN 0.393 nan 8.240 nan 0.000 0.444 32 Q N 0.455 120.238 119.800 -0.028 0.000 2.061 32 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 32 Q C 2.412 178.385 176.000 -0.045 0.000 0.984 32 Q CA 1.046 56.842 55.803 -0.012 0.000 0.846 32 Q CB -0.737 28.025 28.738 0.040 0.000 0.902 32 Q HN 0.352 nan 8.270 nan 0.000 0.421 33 L N 0.897 122.077 121.223 -0.072 0.000 1.971 33 L HA -0.200 4.140 4.340 0.000 0.000 0.215 33 L C 2.212 178.965 176.870 -0.195 0.000 1.072 33 L CA 1.735 56.496 54.840 -0.132 0.000 0.758 33 L CB -1.140 40.799 42.059 -0.199 0.000 0.889 33 L HN 0.182 nan 8.230 nan 0.000 0.433 34 L N -0.491 120.605 121.223 -0.211 0.000 2.017 34 L HA -0.233 4.108 4.340 0.000 0.000 0.208 34 L C 2.415 179.150 176.870 -0.225 0.000 1.073 34 L CA 1.319 56.006 54.840 -0.255 0.000 0.745 34 L CB -0.918 41.014 42.059 -0.212 0.000 0.894 34 L HN 0.362 nan 8.230 nan 0.000 0.432 35 N N 0.002 118.614 118.700 -0.148 0.000 2.037 35 N HA -0.204 4.536 4.740 0.000 0.000 0.196 35 N C 2.027 177.475 175.510 -0.104 0.000 1.034 35 N CA 1.901 54.889 53.050 -0.104 0.000 0.861 35 N CB -0.552 37.901 38.487 -0.058 0.000 1.039 35 N HN 0.172 nan 8.380 nan 0.000 0.427 36 S N 0.592 116.228 115.700 -0.108 0.000 2.383 36 S HA -0.099 4.371 4.470 0.000 0.000 0.229 36 S C 1.850 176.355 174.600 -0.158 0.000 1.030 36 S CA 0.626 58.761 58.200 -0.108 0.000 1.002 36 S CB -0.291 62.848 63.200 -0.102 0.000 0.829 36 S HN 0.253 nan 8.310 nan 0.000 0.467 37 L N 1.491 122.570 121.223 -0.239 0.000 2.109 37 L HA -0.002 4.338 4.340 0.000 0.000 0.207 37 L C 2.459 179.173 176.870 -0.261 0.000 1.086 37 L CA 1.577 56.219 54.840 -0.330 0.000 0.760 37 L CB -1.079 40.659 42.059 -0.536 0.000 0.910 37 L HN 0.543 nan 8.230 nan 0.000 0.437 38 C N -1.208 117.955 119.300 -0.228 0.000 2.435 38 C HA -0.120 4.340 4.460 0.000 0.000 0.279 38 C C 2.543 177.579 174.990 0.076 0.000 1.321 38 C CA 1.287 60.239 59.018 -0.110 0.000 1.752 38 C CB -1.287 26.360 27.740 -0.155 0.000 1.959 38 C HN 0.626 nan 8.230 nan 0.000 0.500 39 T N 1.420 115.976 114.554 0.004 0.000 2.746 39 T HA -0.038 4.312 4.350 0.000 0.000 0.267 39 T C 2.276 176.979 174.700 0.006 0.000 1.039 39 T CA 1.946 64.054 62.100 0.014 0.000 1.142 39 T CB -0.598 68.260 68.868 -0.016 0.000 0.866 39 T HN 0.764 nan 8.240 nan 0.000 0.444 40 A N 0.914 123.712 122.820 -0.037 0.000 1.902 40 A HA -0.042 4.278 4.320 0.000 0.000 0.217 40 A C 2.577 180.169 177.584 0.013 0.000 1.181 40 A CA 1.287 53.297 52.037 -0.046 0.000 0.623 40 A CB -0.997 17.933 19.000 -0.117 0.000 0.818 40 A HN 0.354 nan 8.150 nan 0.000 0.443 41 V N 0.149 120.104 119.914 0.068 0.000 2.427 41 V HA -0.255 3.865 4.120 0.000 0.000 0.248 41 V C 2.426 178.678 176.094 0.264 0.000 1.051 41 V CA 2.281 64.716 62.300 0.225 0.000 1.048 41 V CB -0.617 31.368 31.823 0.270 0.000 0.666 41 V HN 0.544 nan 8.190 nan 0.000 0.456 42 K N 0.205 120.728 120.400 0.204 0.000 2.097 42 K HA -0.092 4.228 4.320 0.000 0.000 0.205 42 K C 2.293 178.903 176.600 0.017 0.000 1.050 42 K CA 1.416 57.754 56.287 0.085 0.000 0.938 42 K CB -0.355 32.156 32.500 0.018 0.000 0.718 42 K HN 0.475 nan 8.250 nan 0.000 0.442 43 A N 1.411 124.234 122.820 0.006 0.000 1.930 43 A HA -0.109 4.211 4.320 0.000 0.000 0.217 43 A C 2.096 179.639 177.584 -0.068 0.000 1.175 43 A CA 1.112 53.132 52.037 -0.030 0.000 0.627 43 A CB -0.491 18.493 19.000 -0.027 0.000 0.815 43 A HN 0.146 nan 8.150 nan 0.000 0.443 44 I N -0.921 119.600 120.570 -0.082 0.000 2.142 44 I HA -0.226 3.944 4.170 0.000 0.000 0.240 44 I C 2.825 178.699 176.117 -0.405 0.000 1.078 44 I CA 1.471 62.641 61.300 -0.217 0.000 1.343 44 I CB -0.390 37.488 38.000 -0.202 0.000 1.046 44 I HN 0.389 nan 8.210 nan 0.000 0.405 45 S N 0.073 115.560 115.700 -0.356 0.000 2.372 45 S HA -0.297 4.173 4.470 0.000 0.000 0.227 45 S C 2.301 176.813 174.600 -0.147 0.000 1.044 45 S CA 2.317 60.362 58.200 -0.257 0.000 1.050 45 S CB -0.414 62.835 63.200 0.082 0.000 0.901 45 S HN 0.498 nan 8.310 nan 0.000 0.447 46 S N 0.485 116.129 115.700 -0.093 0.000 2.368 46 S HA -0.037 4.433 4.470 0.000 0.000 0.225 46 S C 2.064 176.624 174.600 -0.067 0.000 1.030 46 S CA 1.534 59.697 58.200 -0.062 0.000 0.999 46 S CB -0.775 62.398 63.200 -0.045 0.000 0.844 46 S HN 0.687 nan 8.310 nan 0.000 0.459 47 A N 0.841 123.607 122.820 -0.089 0.000 1.873 47 A HA 0.015 4.335 4.320 0.000 0.000 0.215 47 A C 2.366 179.903 177.584 -0.078 0.000 1.186 47 A CA 1.747 53.741 52.037 -0.072 0.000 0.616 47 A CB -1.141 17.814 19.000 -0.077 0.000 0.823 47 A HN 0.456 nan 8.150 nan 0.000 0.442 48 V N -0.083 119.746 119.914 -0.142 0.000 2.332 48 V HA -0.248 3.872 4.120 0.000 0.000 0.248 48 V C 2.491 178.550 176.094 -0.059 0.000 1.055 48 V CA 2.315 64.539 62.300 -0.128 0.000 1.038 48 V CB -0.790 30.880 31.823 -0.254 0.000 0.651 48 V HN 0.466 nan 8.190 nan 0.000 0.450 49 R N -0.014 120.454 120.500 -0.052 0.000 2.323 49 R HA 0.087 4.427 4.340 0.000 0.000 0.198 49 R C 0.664 176.956 176.300 -0.013 0.000 0.988 49 R CA 0.069 56.158 56.100 -0.018 0.000 1.041 49 R CB -0.223 30.072 30.300 -0.010 0.000 0.926 49 R HN 0.302 nan 8.270 nan 0.000 0.476 50 K N -1.590 118.802 120.400 -0.013 0.000 3.251 50 K HA -0.157 4.163 4.320 0.000 0.000 0.282 50 K C -0.582 176.026 176.600 0.013 0.000 1.201 50 K CA 0.875 57.164 56.287 0.005 0.000 0.827 50 K CB -2.544 29.960 32.500 0.006 0.000 1.286 50 K HN 0.334 nan 8.250 nan 0.000 0.503 51 A N 0.230 123.054 122.820 0.007 0.000 2.548 51 A HA 0.435 4.755 4.320 0.000 0.000 0.247 51 A C 1.621 179.232 177.584 0.045 0.000 1.067 51 A CA 1.429 53.477 52.037 0.018 0.000 0.757 51 A CB -0.067 18.936 19.000 0.005 0.000 0.996 51 A HN 1.265 nan 8.150 nan 0.000 0.504 52 G N 1.966 110.813 108.800 0.078 0.000 2.176 52 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 52 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 52 G C 0.957 175.950 174.900 0.155 0.000 0.979 52 G CA 0.494 45.686 45.100 0.153 0.000 0.641 52 G HN 1.119 nan 8.290 nan 0.000 0.530 53 I N 0.979 121.612 120.570 0.104 0.000 2.315 53 I HA -0.083 4.087 4.170 0.000 0.000 0.251 53 I C 2.892 179.116 176.117 0.179 0.000 1.125 53 I CA 2.189 63.574 61.300 0.141 0.000 1.392 53 I CB -0.161 37.895 38.000 0.094 0.000 1.065 53 I HN 0.427 nan 8.210 nan 0.000 0.424 54 A N -0.295 122.564 122.820 0.066 0.000 2.024 54 A HA -0.272 4.048 4.320 0.000 0.000 0.220 54 A C 2.079 179.625 177.584 -0.062 0.000 1.164 54 A CA 1.698 53.726 52.037 -0.016 0.000 0.643 54 A CB -0.923 17.998 19.000 -0.131 0.000 0.806 54 A HN 0.578 nan 8.150 nan 0.000 0.451 55 H N -0.941 118.175 119.070 0.077 0.000 2.428 55 H HA 0.074 4.630 4.556 -0.000 0.000 0.296 55 H C 1.931 177.280 175.328 0.035 0.000 1.062 55 H CA 1.216 57.292 56.048 0.047 0.000 1.350 55 H CB -0.097 29.680 29.762 0.025 0.000 1.403 55 H HN 0.423 nan 8.280 nan 0.000 0.533 56 L N -0.017 121.295 121.223 0.148 0.000 2.275 56 L HA -0.167 4.173 4.340 0.000 0.000 0.215 56 L C 1.032 177.797 176.870 -0.176 0.000 1.119 56 L CA 0.903 55.738 54.840 -0.008 0.000 0.790 56 L CB -0.082 41.964 42.059 -0.022 0.000 0.919 56 L HN 0.212 nan 8.230 nan 0.000 0.443 57 Y N -0.824 119.476 120.300 0.000 0.000 2.524 57 Y HA 0.291 4.842 4.550 0.002 0.000 0.266 57 Y C 1.446 177.334 175.900 -0.019 0.000 1.180 57 Y CA 0.236 58.329 58.100 -0.011 0.000 1.244 57 Y CB 0.559 39.008 38.460 -0.018 0.000 1.125 57 Y HN 0.142 nan 8.280 nan 0.000 0.524 58 G N 0.627 109.457 108.800 0.050 0.000 2.142 58 G HA2 -0.315 3.645 3.960 0.000 0.000 0.225 58 G HA3 -0.315 3.645 3.960 0.000 0.000 0.225 58 G C 1.123 176.028 174.900 0.009 0.000 1.015 58 G CA 0.438 45.553 45.100 0.025 0.000 0.716 58 G HN 0.540 nan 8.290 nan 0.000 0.508 59 I N -0.138 120.411 120.570 -0.036 0.000 2.264 59 I HA 0.005 4.175 4.170 0.000 0.000 0.248 59 I C 2.347 178.436 176.117 -0.047 0.000 1.111 59 I CA 2.264 63.513 61.300 -0.085 0.000 1.382 59 I CB 0.030 37.895 38.000 -0.225 0.000 1.060 59 I HN 0.453 nan 8.210 nan 0.000 0.418 60 A N 0.382 123.202 122.820 0.000 0.000 2.423 60 A HA 0.534 4.854 4.320 0.000 0.000 0.246 60 A C 0.794 178.407 177.584 0.048 0.000 1.278 60 A CA 0.418 52.491 52.037 0.060 0.000 0.903 60 A CB -0.578 18.519 19.000 0.161 0.000 0.997 60 A HN 0.651 nan 8.150 nan 0.000 0.510 71 K N 1.850 122.247 120.400 -0.005 0.000 2.436 71 K HA 0.245 4.565 4.320 0.000 0.000 0.275 71 K C 0.039 176.640 176.600 0.002 0.000 0.999 71 K CA -0.024 56.261 56.287 -0.002 0.000 0.980 71 K CB 0.462 32.960 32.500 -0.002 0.000 0.919 71 K HN 0.050 nan 8.250 nan 0.000 0.484 72 K N 1.966 122.369 120.400 0.005 0.000 2.380 72 K HA -0.032 4.288 4.320 0.000 0.000 0.267 72 K C 1.171 177.776 176.600 0.008 0.000 0.990 72 K CA 0.338 56.630 56.287 0.009 0.000 0.946 72 K CB 0.276 32.784 32.500 0.012 0.000 0.937 72 K HN 0.464 nan 8.250 nan 0.000 0.491 73 L N 1.594 122.822 121.223 0.008 0.000 2.131 73 L HA -0.224 4.116 4.340 0.000 0.000 0.210 73 L C 1.591 178.465 176.870 0.007 0.000 1.092 73 L CA 1.435 56.274 54.840 -0.002 0.000 0.759 73 L CB -0.460 41.593 42.059 -0.010 0.000 0.903 73 L HN 0.784 nan 8.230 nan 0.000 0.435 74 D N -0.420 119.992 120.400 0.021 0.000 2.224 74 D HA -0.118 4.522 4.640 0.000 0.000 0.205 74 D C 2.004 178.324 176.300 0.034 0.000 0.965 74 D CA 0.884 54.904 54.000 0.034 0.000 0.852 74 D CB -0.483 40.339 40.800 0.037 0.000 0.947 74 D HN 0.184 nan 8.370 nan 0.000 0.494 75 V N 0.668 120.595 119.914 0.022 0.000 2.379 75 V HA -0.154 3.966 4.120 0.000 0.000 0.245 75 V C 2.564 178.670 176.094 0.020 0.000 1.044 75 V CA 1.076 63.388 62.300 0.020 0.000 1.036 75 V CB -0.595 31.235 31.823 0.011 0.000 0.664 75 V HN 0.156 nan 8.190 nan 0.000 0.453 76 L N 0.115 121.344 121.223 0.010 0.000 2.093 76 L HA -0.091 4.249 4.340 0.000 0.000 0.208 76 L C 2.474 179.347 176.870 0.004 0.000 1.085 76 L CA 1.984 56.824 54.840 0.001 0.000 0.755 76 L CB -0.748 41.304 42.059 -0.011 0.000 0.904 76 L HN 0.249 nan 8.230 nan 0.000 0.435 77 S N -0.146 115.562 115.700 0.013 0.000 2.356 77 S HA -0.209 4.262 4.470 0.000 0.000 0.223 77 S C 1.812 176.449 174.600 0.062 0.000 1.032 77 S CA 1.544 59.760 58.200 0.027 0.000 1.005 77 S CB -0.557 62.672 63.200 0.050 0.000 0.867 77 S HN 0.620 nan 8.310 nan 0.000 0.449 78 N N 1.450 120.210 118.700 0.100 0.000 2.069 78 N HA -0.144 4.596 4.740 0.000 0.000 0.191 78 N C 1.196 176.770 175.510 0.108 0.000 1.031 78 N CA 1.695 54.846 53.050 0.168 0.000 0.852 78 N CB -0.297 38.267 38.487 0.128 0.000 1.018 78 N HN 0.194 nan 8.380 nan 0.000 0.423 79 D N 0.009 120.440 120.400 0.053 0.000 2.123 79 D HA -0.141 4.500 4.640 0.000 0.000 0.196 79 D C 2.036 178.334 176.300 -0.004 0.000 0.992 79 D CA 0.762 54.777 54.000 0.024 0.000 0.833 79 D CB -0.353 40.453 40.800 0.010 0.000 0.954 79 D HN 0.333 nan 8.370 nan 0.000 0.455 80 L N 0.260 121.472 121.223 -0.019 0.000 1.994 80 L HA -0.162 4.178 4.340 0.000 0.000 0.208 80 L C 2.604 179.413 176.870 -0.102 0.000 1.071 80 L CA 0.771 55.581 54.840 -0.050 0.000 0.745 80 L CB -0.449 41.583 42.059 -0.045 0.000 0.892 80 L HN -0.047 nan 8.230 nan 0.000 0.431 81 V N -0.772 119.049 119.914 -0.154 0.000 2.261 81 V HA -0.317 3.803 4.120 0.000 0.000 0.246 81 V C 2.612 178.513 176.094 -0.323 0.000 1.047 81 V CA 1.571 63.654 62.300 -0.363 0.000 1.015 81 V CB -0.487 30.889 31.823 -0.745 0.000 0.642 81 V HN 0.356 nan 8.190 nan 0.000 0.446 82 M N 0.313 119.835 119.600 -0.130 0.000 2.073 82 M HA -0.236 4.244 4.480 0.000 0.000 0.258 82 M C 2.147 178.421 176.300 -0.044 0.000 1.070 82 M CA 2.344 57.653 55.300 0.014 0.000 1.103 82 M CB -1.706 30.963 32.600 0.115 0.000 1.321 82 M HN 0.536 nan 8.290 nan 0.000 0.405 83 N N -0.293 118.376 118.700 -0.051 0.000 2.106 83 N HA -0.110 4.630 4.740 0.000 0.000 0.188 83 N C 1.584 177.044 175.510 -0.083 0.000 1.029 83 N CA 1.320 54.335 53.050 -0.057 0.000 0.848 83 N CB 0.061 38.522 38.487 -0.043 0.000 1.007 83 N HN 0.065 nan 8.380 nan 0.000 0.423 84 M N 0.304 119.845 119.600 -0.099 0.000 2.117 84 M HA -0.072 4.409 4.480 0.000 0.000 0.262 84 M C 2.032 178.260 176.300 -0.120 0.000 1.065 84 M CA 1.150 56.387 55.300 -0.104 0.000 1.114 84 M CB -1.219 31.311 32.600 -0.117 0.000 1.361 84 M HN 0.271 nan 8.290 nan 0.000 0.408 85 L N -0.530 120.602 121.223 -0.151 0.000 2.046 85 L HA -0.242 4.099 4.340 0.000 0.000 0.208 85 L C 2.442 179.253 176.870 -0.099 0.000 1.077 85 L CA 1.256 56.016 54.840 -0.133 0.000 0.747 85 L CB -0.562 41.402 42.059 -0.158 0.000 0.896 85 L HN 0.309 nan 8.230 nan 0.000 0.432 86 K N -0.114 120.226 120.400 -0.100 0.000 2.097 86 K HA -0.138 4.182 4.320 0.000 0.000 0.206 86 K C 1.989 178.436 176.600 -0.255 0.000 1.049 86 K CA 1.712 57.918 56.287 -0.135 0.000 0.933 86 K CB -0.113 32.320 32.500 -0.111 0.000 0.717 86 K HN 0.338 nan 8.250 nan 0.000 0.442 87 S N -0.145 115.422 115.700 -0.221 0.000 2.631 87 S HA -0.002 4.468 4.470 0.000 0.000 0.217 87 S C 1.544 176.037 174.600 -0.177 0.000 0.958 87 S CA 0.420 58.443 58.200 -0.294 0.000 0.920 87 S CB 0.162 63.283 63.200 -0.132 0.000 0.776 87 S HN 0.214 nan 8.310 nan 0.000 0.517 88 S N 0.542 116.180 115.700 -0.104 0.000 2.527 88 S HA 0.175 4.645 4.470 0.000 0.000 0.222 88 S C 0.677 175.410 174.600 0.221 0.000 0.985 88 S CA -0.119 58.115 58.200 0.057 0.000 0.921 88 S CB -1.182 62.017 63.200 -0.001 0.000 0.772 88 S HN 0.496 nan 8.310 nan 0.000 0.529 89 F N -0.228 119.729 119.950 0.011 0.000 2.973 89 F HA -0.304 4.223 4.527 0.000 0.000 0.299 89 F C 1.420 177.246 175.800 0.044 0.000 0.737 89 F CA 0.447 58.460 58.000 0.022 0.000 1.151 89 F CB -1.693 37.316 39.000 0.015 0.000 1.440 89 F HN 0.440 nan 8.300 nan 0.000 0.367 90 A N -0.950 121.964 122.820 0.157 0.000 2.431 90 A HA 0.460 4.780 4.320 0.000 0.000 0.239 90 A C 0.977 178.687 177.584 0.209 0.000 1.230 90 A CA 0.837 52.992 52.037 0.197 0.000 0.928 90 A CB 0.107 19.215 19.000 0.180 0.000 1.006 90 A HN 0.377 nan 8.150 nan 0.000 0.520 91 T N -4.126 110.497 114.554 0.115 0.000 2.924 91 T HA 0.453 4.803 4.350 0.000 0.000 0.291 91 T C 0.597 175.339 174.700 0.070 0.000 1.045 91 T CA -0.050 62.121 62.100 0.117 0.000 1.015 91 T CB 1.416 70.339 68.868 0.092 0.000 1.103 91 T HN 0.661 nan 8.240 nan 0.000 0.496 92 C N 0.373 119.718 119.300 0.075 0.000 3.095 92 C HA 0.652 5.112 4.460 0.000 0.000 0.472 92 C C 0.041 175.061 174.990 0.049 0.000 1.348 92 C CA -0.332 58.713 59.018 0.045 0.000 2.206 92 C CB -0.556 27.203 27.740 0.031 0.000 3.088 92 C HN 0.661 nan 8.230 nan 0.000 0.599 93 V N 2.424 122.381 119.914 0.072 0.000 2.638 93 V HA 0.579 4.699 4.120 0.000 0.000 0.306 93 V C -0.908 175.250 176.094 0.108 0.000 1.052 93 V CA -0.172 62.170 62.300 0.071 0.000 0.885 93 V CB 1.762 33.615 31.823 0.051 0.000 0.999 93 V HN 0.405 nan 8.190 nan 0.000 0.424 94 L N 5.167 126.453 121.223 0.104 0.000 2.376 94 L HA 0.693 5.033 4.340 0.000 0.000 0.275 94 L C -0.802 176.095 176.870 0.045 0.000 0.987 94 L CA -0.758 54.174 54.840 0.154 0.000 0.828 94 L CB 2.117 44.320 42.059 0.241 0.000 1.249 94 L HN 0.332 nan 8.230 nan 0.000 0.409 95 V N 1.880 121.780 119.914 -0.023 0.000 2.459 95 V HA 0.608 4.728 4.120 0.000 0.000 0.295 95 V C -0.057 175.712 176.094 -0.542 0.000 1.029 95 V CA -0.271 61.930 62.300 -0.165 0.000 0.874 95 V CB 1.890 33.670 31.823 -0.071 0.000 0.985 95 V HN 0.824 nan 8.190 nan 0.000 0.438 96 S N 2.444 117.749 115.700 -0.657 0.000 2.570 96 S HA 0.353 4.823 4.470 0.000 0.000 0.286 96 S C 0.723 174.883 174.600 -0.733 0.000 1.099 96 S CA -0.483 57.074 58.200 -1.072 0.000 0.913 96 S CB 2.012 64.570 63.200 -1.070 0.000 1.085 96 S HN 0.831 nan 8.310 nan 0.000 0.480 97 E N 1.548 121.184 120.200 -0.941 0.000 2.171 97 E HA -0.174 4.177 4.350 0.000 0.000 0.197 97 E C 0.854 177.268 176.600 -0.310 0.000 0.997 97 E CA 1.402 57.376 56.400 -0.710 0.000 0.810 97 E CB 0.047 29.477 29.700 -0.451 0.000 0.738 97 E HN 0.697 nan 8.360 nan 0.000 0.467 98 E N 0.679 120.733 120.200 -0.244 0.000 2.208 98 E HA -0.037 4.313 4.350 0.000 0.000 0.193 98 E C 0.025 176.554 176.600 -0.118 0.000 0.988 98 E CA 0.555 56.873 56.400 -0.136 0.000 0.828 98 E CB 0.057 29.717 29.700 -0.067 0.000 0.763 98 E HN 0.286 nan 8.360 nan 0.000 0.478 99 D N 0.668 121.007 120.400 -0.101 0.000 2.256 99 D HA 0.052 4.692 4.640 0.000 0.000 0.240 99 D C 0.920 177.246 176.300 0.043 0.000 1.062 99 D CA -0.278 53.704 54.000 -0.029 0.000 0.832 99 D CB 2.169 42.968 40.800 -0.003 0.000 1.135 99 D HN -0.192 nan 8.370 nan 0.000 0.484 100 K N 1.449 121.833 120.400 -0.026 0.000 2.063 100 K HA -0.129 4.191 4.320 0.000 0.000 0.208 100 K C 0.365 176.918 176.600 -0.077 0.000 1.048 100 K CA 1.608 57.840 56.287 -0.092 0.000 0.928 100 K CB 0.050 32.440 32.500 -0.185 0.000 0.713 100 K HN 0.473 nan 8.250 nan 0.000 0.442 101 H N -1.131 118.010 119.070 0.117 0.000 2.670 101 H HA 0.484 5.040 4.556 -0.000 0.000 0.361 101 H C -0.703 174.644 175.328 0.030 0.000 1.169 101 H CA -0.628 55.461 56.048 0.067 0.000 1.198 101 H CB 1.546 31.329 29.762 0.036 0.000 1.700 101 H HN 0.220 nan 8.280 nan 0.000 0.542 102 A N 2.037 124.941 122.820 0.140 0.000 2.531 102 A HA 0.112 4.432 4.320 0.000 0.000 0.236 102 A C 0.071 177.697 177.584 0.070 0.000 1.062 102 A CA -0.032 52.041 52.037 0.061 0.000 0.760 102 A CB -0.425 18.598 19.000 0.039 0.000 0.995 102 A HN 0.403 nan 8.150 nan 0.000 0.501 103 I N 2.733 123.334 120.570 0.051 0.000 2.342 103 I HA 0.194 4.364 4.170 0.000 0.000 0.291 103 I C -0.082 176.060 176.117 0.041 0.000 1.010 103 I CA -0.263 61.067 61.300 0.050 0.000 1.308 103 I CB 1.155 39.191 38.000 0.059 0.000 1.400 103 I HN 0.342 nan 8.210 nan 0.000 0.488 104 I N 7.698 128.284 120.570 0.026 0.000 2.312 104 I HA 0.217 4.387 4.170 0.000 0.000 0.290 104 I C 0.099 176.223 176.117 0.011 0.000 1.008 104 I CA -0.671 60.639 61.300 0.018 0.000 1.226 104 I CB 1.042 39.046 38.000 0.007 0.000 1.371 104 I HN 0.082 nan 8.210 nan 0.000 0.468 105 V N 6.816 126.737 119.914 0.011 0.000 2.655 105 V HA 0.003 4.123 4.120 0.000 0.000 0.300 105 V C 0.949 177.035 176.094 -0.013 0.000 1.044 105 V CA -0.658 61.637 62.300 -0.008 0.000 1.095 105 V CB 0.287 32.100 31.823 -0.015 0.000 0.952 105 V HN 0.858 nan 8.190 nan 0.000 0.485 106 E N 6.218 126.403 120.200 -0.025 0.000 2.415 106 E HA 0.033 4.383 4.350 0.000 0.000 0.262 106 E C -1.991 174.604 176.600 -0.010 0.000 1.038 106 E CA -1.173 55.216 56.400 -0.017 0.000 0.921 106 E CB 0.347 30.034 29.700 -0.022 0.000 0.950 106 E HN 0.362 nan 8.360 nan 0.000 0.438 107 P HA -0.249 nan 4.420 nan 0.000 0.216 107 P C 0.578 177.902 177.300 0.040 0.000 1.157 107 P CA 1.768 64.879 63.100 0.019 0.000 0.880 107 P CB 0.091 31.802 31.700 0.019 0.000 0.791 108 E N -0.765 119.462 120.200 0.046 0.000 2.268 108 E HA -0.143 4.207 4.350 0.000 0.000 0.195 108 E C 1.532 178.224 176.600 0.154 0.000 0.995 108 E CA 0.834 57.293 56.400 0.099 0.000 0.836 108 E CB -0.244 29.513 29.700 0.096 0.000 0.763 108 E HN 0.378 nan 8.360 nan 0.000 0.491 109 K N 0.277 120.683 120.400 0.010 0.000 2.355 109 K HA 0.147 4.467 4.320 0.000 0.000 0.198 109 K C 0.352 176.913 176.600 -0.064 0.000 1.039 109 K CA -0.248 55.926 56.287 -0.188 0.000 1.075 109 K CB 0.575 32.861 32.500 -0.356 0.000 0.870 109 K HN -0.097 nan 8.250 nan 0.000 0.540 110 R N 0.726 121.240 120.500 0.024 0.000 2.623 110 R HA 0.081 4.421 4.340 0.000 0.000 0.271 110 R C 0.403 176.748 176.300 0.074 0.000 1.043 110 R CA 0.237 56.358 56.100 0.035 0.000 1.083 110 R CB 0.726 31.044 30.300 0.031 0.000 0.974 110 R HN 0.149 nan 8.270 nan 0.000 0.436 111 G N 0.479 109.319 108.800 0.066 0.000 3.105 111 G HA2 0.215 4.175 3.960 0.000 0.000 0.277 111 G HA3 0.215 4.175 3.960 0.000 0.000 0.277 111 G C -0.284 174.626 174.900 0.017 0.000 1.375 111 G CA -0.682 44.465 45.100 0.077 0.000 0.962 111 G HN 0.626 nan 8.290 nan 0.000 0.541 112 K N -1.518 118.837 120.400 -0.075 0.000 2.426 112 K HA 0.209 4.529 4.320 0.000 0.000 0.193 112 K C -0.524 175.912 176.600 -0.272 0.000 1.028 112 K CA 0.298 56.445 56.287 -0.234 0.000 1.047 112 K CB -0.009 32.268 32.500 -0.373 0.000 0.821 112 K HN 0.328 nan 8.250 nan 0.000 0.513 113 Y N 0.780 121.110 120.300 0.052 0.000 2.376 113 Y HA 0.384 4.934 4.550 0.000 0.000 0.325 113 Y C -0.033 175.919 175.900 0.086 0.000 1.199 113 Y CA -1.271 56.869 58.100 0.067 0.000 1.206 113 Y CB 1.717 40.208 38.460 0.052 0.000 1.229 113 Y HN -0.321 nan 8.280 nan 0.000 0.480 114 V N 3.436 123.538 119.914 0.314 0.000 2.459 114 V HA 0.497 4.617 4.120 0.000 0.000 0.295 114 V C -0.776 175.502 176.094 0.307 0.000 1.029 114 V CA -0.852 61.603 62.300 0.259 0.000 0.874 114 V CB 1.566 33.522 31.823 0.221 0.000 0.985 114 V HN 0.502 nan 8.190 nan 0.000 0.438 115 V N 3.741 123.818 119.914 0.272 0.000 2.487 115 V HA 0.423 4.544 4.120 0.000 0.000 0.298 115 V C -0.312 175.999 176.094 0.360 0.000 1.028 115 V CA -0.507 61.982 62.300 0.315 0.000 0.860 115 V CB 1.734 33.721 31.823 0.275 0.000 0.991 115 V HN 0.970 nan 8.190 nan 0.000 0.427 116 C N 6.250 125.771 119.300 0.369 0.000 2.329 116 C HA 0.885 5.345 4.460 0.000 0.000 0.329 116 C C -0.255 174.975 174.990 0.401 0.000 1.275 116 C CA -0.860 58.337 59.018 0.298 0.000 1.726 116 C CB -0.355 27.575 27.740 0.318 0.000 2.291 116 C HN 0.841 nan 8.230 nan 0.000 0.514 117 F N 0.107 120.163 119.950 0.177 0.000 2.645 117 F HA 0.671 5.198 4.527 -0.000 0.000 0.310 117 F C -1.004 174.822 175.800 0.043 0.000 1.102 117 F CA -1.036 57.067 58.000 0.172 0.000 0.952 117 F CB 1.129 40.223 39.000 0.157 0.000 1.326 117 F HN 0.314 nan 8.300 nan 0.000 0.456 118 D N 3.370 123.948 120.400 0.298 0.000 2.453 118 D HA 0.353 4.994 4.640 0.000 0.000 0.238 118 D C -1.966 174.514 176.300 0.301 0.000 1.088 118 D CA -2.300 51.799 54.000 0.165 0.000 0.854 118 D CB 2.442 43.376 40.800 0.223 0.000 1.076 118 D HN 0.283 nan 8.370 nan 0.000 0.533 119 P HA -0.040 nan 4.420 nan 0.000 0.216 119 P C 0.586 178.027 177.300 0.236 0.000 1.153 119 P CA 0.324 63.617 63.100 0.321 0.000 0.844 119 P CB 1.002 32.878 31.700 0.294 0.000 0.787 120 L N 0.346 121.678 121.223 0.182 0.000 2.511 120 L HA 0.347 4.687 4.340 0.000 0.000 0.252 120 L C -0.557 176.396 176.870 0.139 0.000 1.542 120 L CA -0.742 54.202 54.840 0.173 0.000 0.822 120 L CB -0.035 42.092 42.059 0.114 0.000 1.050 120 L HN -0.210 nan 8.230 nan 0.000 0.516 121 D N 1.620 122.107 120.400 0.146 0.000 2.487 121 D HA 0.278 4.918 4.640 0.000 0.000 0.243 121 D C 1.126 177.478 176.300 0.087 0.000 1.154 121 D CA 1.749 55.814 54.000 0.110 0.000 0.876 121 D CB 0.999 41.858 40.800 0.098 0.000 1.161 121 D HN 0.805 nan 8.370 nan 0.000 0.478 122 G N 2.540 111.386 108.800 0.075 0.000 2.175 122 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 122 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 122 G C 0.908 175.845 174.900 0.063 0.000 0.982 122 G CA 0.631 45.767 45.100 0.060 0.000 0.641 122 G HN 0.644 nan 8.290 nan 0.000 0.527 123 S N 0.539 116.281 115.700 0.069 0.000 2.607 123 S HA 0.169 4.640 4.470 0.000 0.000 0.224 123 S C 2.391 177.022 174.600 0.052 0.000 0.969 123 S CA 1.373 59.609 58.200 0.061 0.000 0.927 123 S CB -0.088 63.148 63.200 0.061 0.000 0.772 123 S HN 1.517 nan 8.310 nan 0.000 0.533 124 S N 2.922 118.656 115.700 0.056 0.000 2.383 124 S HA -0.046 4.424 4.470 0.000 0.000 0.227 124 S C 1.364 175.995 174.600 0.051 0.000 1.026 124 S CA 0.908 59.141 58.200 0.054 0.000 0.981 124 S CB -0.649 62.589 63.200 0.063 0.000 0.818 124 S HN 0.551 nan 8.310 nan 0.000 0.472 125 N N 1.037 119.768 118.700 0.052 0.000 2.322 125 N HA 0.322 5.062 4.740 0.000 0.000 0.194 125 N C 1.141 176.675 175.510 0.039 0.000 1.126 125 N CA 0.019 53.096 53.050 0.046 0.000 0.845 125 N CB -0.368 38.146 38.487 0.045 0.000 0.976 125 N HN 0.459 nan 8.380 nan 0.000 0.475 126 I N 0.790 121.385 120.570 0.041 0.000 2.502 126 I HA -0.281 3.889 4.170 0.000 0.000 0.258 126 I C 1.051 177.188 176.117 0.033 0.000 1.172 126 I CA 1.285 62.608 61.300 0.038 0.000 1.430 126 I CB 0.155 38.178 38.000 0.039 0.000 1.086 126 I HN 0.021 nan 8.210 nan 0.000 0.440 127 D N 0.036 120.457 120.400 0.034 0.000 2.309 127 D HA -0.162 4.478 4.640 0.000 0.000 0.212 127 D C 1.899 178.215 176.300 0.027 0.000 0.968 127 D CA 1.464 55.484 54.000 0.033 0.000 0.882 127 D CB -0.144 40.677 40.800 0.035 0.000 0.918 127 D HN 0.602 nan 8.370 nan 0.000 0.503 128 C N -0.790 118.526 119.300 0.026 0.000 2.780 128 C HA 0.428 4.888 4.460 0.000 0.000 0.287 128 C C 1.433 176.434 174.990 0.018 0.000 1.288 128 C CA -0.536 58.494 59.018 0.021 0.000 1.713 128 C CB -1.255 26.498 27.740 0.021 0.000 1.955 128 C HN 0.354 nan 8.230 nan 0.000 0.613 129 L N -0.759 120.476 121.223 0.021 0.000 4.232 129 L HA -0.164 4.176 4.340 0.000 0.000 0.415 129 L C 0.747 177.632 176.870 0.025 0.000 1.168 129 L CA 0.402 55.255 54.840 0.022 0.000 0.966 129 L CB -2.366 39.702 42.059 0.016 0.000 2.052 129 L HN 0.508 nan 8.230 nan 0.000 0.887 130 V N 0.926 120.854 119.914 0.023 0.000 3.061 130 V HA 0.022 4.142 4.120 0.000 0.000 0.306 130 V C 1.368 177.480 176.094 0.030 0.000 1.118 130 V CA 0.825 63.136 62.300 0.018 0.000 1.231 130 V CB 1.542 33.372 31.823 0.011 0.000 0.956 130 V HN 0.355 nan 8.190 nan 0.000 0.499 131 S N 4.601 120.314 115.700 0.021 0.000 2.546 131 S HA 0.326 4.796 4.470 0.000 0.000 0.290 131 S C -0.148 174.479 174.600 0.045 0.000 1.290 131 S CA 0.137 58.358 58.200 0.035 0.000 1.069 131 S CB 0.631 63.836 63.200 0.008 0.000 0.846 131 S HN 1.086 nan 8.310 nan 0.000 0.495 132 V N 0.695 120.674 119.914 0.108 0.000 3.145 132 V HA 1.123 5.244 4.120 0.000 0.000 0.311 132 V C 0.315 176.514 176.094 0.176 0.000 1.238 132 V CA -0.437 61.946 62.300 0.138 0.000 1.066 132 V CB 1.536 33.462 31.823 0.172 0.000 1.144 132 V HN 0.977 nan 8.190 nan 0.000 0.465 133 G N -0.976 107.945 108.800 0.201 0.000 2.506 133 G HA2 0.593 4.553 3.960 0.000 0.000 0.292 133 G HA3 0.593 4.553 3.960 0.000 0.000 0.292 133 G C -1.317 173.700 174.900 0.195 0.000 1.425 133 G CA -0.184 44.951 45.100 0.058 0.000 0.788 133 G HN 0.914 nan 8.290 nan 0.000 0.490 134 T N 0.572 115.217 114.554 0.151 0.000 2.848 134 T HA 0.665 5.015 4.350 0.000 0.000 0.285 134 T C -0.356 174.500 174.700 0.260 0.000 0.995 134 T CA -0.154 62.105 62.100 0.264 0.000 0.970 134 T CB 1.151 70.212 68.868 0.321 0.000 0.976 134 T HN 0.476 nan 8.240 nan 0.000 0.441 135 I N 3.871 124.610 120.570 0.281 0.000 2.646 135 I HA 0.761 4.931 4.170 0.000 0.000 0.299 135 I C -0.932 175.378 176.117 0.320 0.000 1.036 135 I CA -1.210 60.215 61.300 0.207 0.000 1.074 135 I CB 1.774 39.859 38.000 0.142 0.000 1.258 135 I HN 0.661 nan 8.210 nan 0.000 0.430 136 F N 2.019 122.065 119.950 0.160 0.000 2.654 136 F HA 0.936 5.463 4.527 0.000 0.000 0.308 136 F C -0.574 175.267 175.800 0.069 0.000 1.108 136 F CA -0.952 57.141 58.000 0.155 0.000 0.957 136 F CB 1.614 40.664 39.000 0.084 0.000 1.309 136 F HN 0.468 nan 8.300 nan 0.000 0.446 137 G N 2.032 110.962 108.800 0.217 0.000 2.740 137 G HA2 0.667 4.627 3.960 0.000 0.000 0.296 137 G HA3 0.667 4.627 3.960 0.000 0.000 0.296 137 G C -2.032 172.857 174.900 -0.018 0.000 1.439 137 G CA -0.881 44.196 45.100 -0.038 0.000 1.066 137 G HN 0.799 nan 8.290 nan 0.000 0.527 138 I N 1.208 121.649 120.570 -0.217 0.000 2.474 138 I HA 0.503 4.673 4.170 0.000 0.000 0.294 138 I C -1.017 174.911 176.117 -0.315 0.000 1.005 138 I CA -0.888 60.339 61.300 -0.121 0.000 1.113 138 I CB 2.012 39.959 38.000 -0.087 0.000 1.289 138 I HN 0.412 nan 8.210 nan 0.000 0.436 139 Y N 3.613 123.991 120.300 0.129 0.000 2.570 139 Y HA 0.561 5.111 4.550 0.000 0.000 0.345 139 Y C 0.054 176.094 175.900 0.233 0.000 1.014 139 Y CA -0.915 57.265 58.100 0.132 0.000 1.063 139 Y CB 1.651 40.156 38.460 0.076 0.000 1.272 139 Y HN 0.366 nan 8.280 nan 0.000 0.477 140 R N 1.577 122.267 120.500 0.315 0.000 2.357 140 R HA 0.214 4.554 4.340 0.000 0.000 0.296 140 R C -0.385 175.961 176.300 0.078 0.000 1.052 140 R CA -0.811 55.351 56.100 0.102 0.000 0.988 140 R CB 0.823 31.134 30.300 0.019 0.000 1.025 140 R HN 0.593 nan 8.270 nan 0.000 0.469 141 K N 3.144 123.547 120.400 0.005 0.000 2.453 141 K HA -0.089 4.232 4.320 0.000 0.000 0.280 141 K C 0.276 176.871 176.600 -0.009 0.000 1.045 141 K CA 0.589 56.877 56.287 0.002 0.000 1.059 141 K CB 0.649 33.138 32.500 -0.018 0.000 0.901 141 K HN 0.464 nan 8.250 nan 0.000 0.475 142 K N 1.641 122.040 120.400 -0.002 0.000 2.099 142 K HA -0.018 4.302 4.320 0.000 0.000 0.203 142 K C 0.467 177.062 176.600 -0.009 0.000 1.047 142 K CA 0.724 57.010 56.287 -0.002 0.000 0.963 142 K CB 0.116 32.618 32.500 0.002 0.000 0.759 142 K HN 0.785 nan 8.250 nan 0.000 0.451 143 S N 0.278 115.971 115.700 -0.012 0.000 2.584 143 S HA 0.032 4.502 4.470 0.000 0.000 0.270 143 S C 0.826 175.419 174.600 -0.012 0.000 1.346 143 S CA -0.439 57.755 58.200 -0.011 0.000 1.018 143 S CB 1.321 64.513 63.200 -0.013 0.000 0.899 143 S HN 0.094 nan 8.310 nan 0.000 0.542 144 T N 0.373 114.921 114.554 -0.010 0.000 3.081 144 T HA 0.096 4.446 4.350 0.000 0.000 0.250 144 T C 0.371 175.065 174.700 -0.008 0.000 1.100 144 T CA 0.024 62.119 62.100 -0.010 0.000 1.038 144 T CB -0.334 68.530 68.868 -0.008 0.000 0.962 144 T HN 0.591 nan 8.240 nan 0.000 0.516 145 D N 2.163 122.558 120.400 -0.008 0.000 2.346 145 D HA -0.001 4.639 4.640 0.000 0.000 0.236 145 D C 0.492 176.788 176.300 -0.007 0.000 1.259 145 D CA 0.371 54.366 54.000 -0.008 0.000 0.898 145 D CB 0.717 41.512 40.800 -0.009 0.000 1.178 145 D HN 0.285 nan 8.370 nan 0.000 0.457 146 E N 0.931 121.127 120.200 -0.006 0.000 2.413 146 E HA 0.050 4.400 4.350 0.000 0.000 0.263 146 E C -2.068 174.529 176.600 -0.005 0.000 1.015 146 E CA -1.357 55.040 56.400 -0.005 0.000 0.916 146 E CB 0.605 30.302 29.700 -0.005 0.000 0.947 146 E HN 0.114 nan 8.360 nan 0.000 0.440 147 P HA -0.053 nan 4.420 nan 0.000 0.266 147 P C -0.859 176.441 177.300 -0.001 0.000 1.195 147 P CA 0.212 63.312 63.100 0.000 0.000 0.768 147 P CB 0.895 32.599 31.700 0.007 0.000 0.838 148 S N -0.062 115.636 115.700 -0.002 0.000 2.727 148 S HA 0.211 4.681 4.470 0.000 0.000 0.278 148 S C 0.855 175.454 174.600 -0.002 0.000 1.186 148 S CA -0.668 57.530 58.200 -0.004 0.000 0.836 148 S CB 1.139 64.334 63.200 -0.008 0.000 1.186 148 S HN 0.373 nan 8.310 nan 0.000 0.499 149 E N 0.516 120.717 120.200 0.003 0.000 2.268 149 E HA -0.021 4.329 4.350 0.000 0.000 0.195 149 E C 1.384 177.973 176.600 -0.018 0.000 0.995 149 E CA 0.793 57.196 56.400 0.005 0.000 0.836 149 E CB -0.132 29.590 29.700 0.037 0.000 0.763 149 E HN 0.538 nan 8.360 nan 0.000 0.491 150 K N 0.505 120.893 120.400 -0.020 0.000 2.209 150 K HA -0.132 4.188 4.320 0.000 0.000 0.204 150 K C 1.204 177.772 176.600 -0.053 0.000 1.048 150 K CA 1.142 57.409 56.287 -0.033 0.000 0.940 150 K CB 0.032 32.517 32.500 -0.024 0.000 0.729 150 K HN 0.198 nan 8.250 nan 0.000 0.451 151 D N 0.719 121.092 120.400 -0.045 0.000 2.348 151 D HA -0.055 4.585 4.640 0.000 0.000 0.216 151 D C 1.414 177.652 176.300 -0.102 0.000 0.970 151 D CA 0.533 54.500 54.000 -0.055 0.000 0.889 151 D CB 0.229 41.016 40.800 -0.022 0.000 0.912 151 D HN 0.194 nan 8.370 nan 0.000 0.524 152 A N 0.140 122.897 122.820 -0.106 0.000 2.238 152 A HA 0.131 4.451 4.320 0.000 0.000 0.210 152 A C 1.343 178.783 177.584 -0.239 0.000 1.179 152 A CA -0.101 51.841 52.037 -0.158 0.000 0.827 152 A CB -0.068 18.886 19.000 -0.077 0.000 0.856 152 A HN 0.123 nan 8.150 nan 0.000 0.488 153 L N 1.400 122.511 121.223 -0.185 0.000 2.719 153 L HA 0.211 4.551 4.340 0.000 0.000 0.236 153 L C -0.226 176.534 176.870 -0.184 0.000 1.285 153 L CA -0.044 54.700 54.840 -0.161 0.000 1.222 153 L CB -0.121 41.881 42.059 -0.096 0.000 1.493 153 L HN 0.377 nan 8.230 nan 0.000 0.415 154 Q N 1.868 121.480 119.800 -0.314 0.000 2.306 154 Q HA 0.484 4.824 4.340 0.000 0.000 0.265 154 Q C -2.349 173.544 176.000 -0.178 0.000 1.022 154 Q CA -2.075 53.558 55.803 -0.283 0.000 0.853 154 Q CB 2.321 30.771 28.738 -0.480 0.000 1.327 154 Q HN 0.071 nan 8.270 nan 0.000 0.449 155 P HA -0.007 nan 4.420 nan 0.000 0.274 155 P C 0.338 177.733 177.300 0.159 0.000 1.231 155 P CA 0.037 63.161 63.100 0.041 0.000 0.790 155 P CB 0.745 32.471 31.700 0.043 0.000 0.951 156 G N 2.400 111.307 108.800 0.178 0.000 2.479 156 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 156 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 156 G C 1.553 176.585 174.900 0.220 0.000 1.115 156 G CA 0.117 45.363 45.100 0.242 0.000 0.757 156 G HN 0.405 nan 8.290 nan 0.000 0.560 157 R N 0.710 121.319 120.500 0.182 0.000 2.133 157 R HA -0.097 4.243 4.340 0.000 0.000 0.247 157 R C 1.510 177.921 176.300 0.184 0.000 1.151 157 R CA 1.192 57.393 56.100 0.169 0.000 0.971 157 R CB -0.617 29.754 30.300 0.119 0.000 0.866 157 R HN 0.298 nan 8.270 nan 0.000 0.447 158 N N 0.613 119.447 118.700 0.223 0.000 2.515 158 N HA 0.026 4.766 4.740 0.000 0.000 0.191 158 N C 0.121 175.738 175.510 0.178 0.000 1.182 158 N CA 0.180 53.377 53.050 0.245 0.000 0.879 158 N CB -0.076 38.586 38.487 0.292 0.000 0.984 158 N HN 0.137 nan 8.380 nan 0.000 0.453 159 L N 0.094 121.281 121.223 -0.060 0.000 2.416 159 L HA 0.035 4.375 4.340 0.000 0.000 0.272 159 L C 1.467 178.129 176.870 -0.348 0.000 1.161 159 L CA -0.231 54.271 54.840 -0.563 0.000 0.845 159 L CB 1.117 42.592 42.059 -0.974 0.000 1.119 159 L HN -0.071 nan 8.230 nan 0.000 0.464 160 V N 2.890 122.615 119.914 -0.316 0.000 2.599 160 V HA 0.189 4.309 4.120 0.000 0.000 0.245 160 V C 0.663 176.678 176.094 -0.132 0.000 1.046 160 V CA 1.293 63.531 62.300 -0.103 0.000 1.065 160 V CB 0.279 32.104 31.823 0.004 0.000 0.703 160 V HN 0.870 nan 8.190 nan 0.000 0.464 161 A N -1.330 121.303 122.820 -0.311 0.000 2.605 161 A HA 0.883 5.203 4.320 0.000 0.000 0.294 161 A C -1.025 176.362 177.584 -0.329 0.000 1.062 161 A CA 0.168 52.095 52.037 -0.183 0.000 0.682 161 A CB 1.412 20.399 19.000 -0.020 0.000 1.278 161 A HN 0.737 nan 8.150 nan 0.000 0.410 162 A N -0.289 122.398 122.820 -0.222 0.000 2.602 162 A HA 1.069 5.389 4.320 0.000 0.000 0.290 162 A C 0.001 177.291 177.584 -0.489 0.000 1.114 162 A CA 0.115 51.937 52.037 -0.358 0.000 0.683 162 A CB 1.087 19.873 19.000 -0.356 0.000 1.281 162 A HN 2.810 nan 8.150 nan 0.000 0.416 163 G N -1.364 106.811 108.800 -1.041 0.000 2.336 163 G HA2 0.651 4.611 3.960 0.000 0.000 0.286 163 G HA3 0.651 4.611 3.960 0.000 0.000 0.286 163 G C -1.534 172.885 174.900 -0.803 0.000 1.269 163 G CA 0.356 44.953 45.100 -0.839 0.000 0.873 163 G HN 2.215 nan 8.290 nan 0.000 0.494 164 Y N -2.298 117.768 120.300 -0.391 0.000 2.609 164 Y HA 0.860 5.410 4.550 0.000 0.000 0.336 164 Y C -0.238 175.619 175.900 -0.072 0.000 1.129 164 Y CA -1.343 56.656 58.100 -0.167 0.000 1.040 164 Y CB 1.335 39.698 38.460 -0.161 0.000 1.310 164 Y HN 1.337 nan 8.280 nan 0.000 0.460 165 A N 2.339 125.207 122.820 0.080 0.000 2.303 165 A HA 0.672 4.992 4.320 0.000 0.000 0.320 165 A C -1.797 175.578 177.584 -0.347 0.000 1.192 165 A CA -0.669 51.266 52.037 -0.170 0.000 0.821 165 A CB 1.064 19.927 19.000 -0.229 0.000 1.188 165 A HN 0.806 nan 8.150 nan 0.000 0.492 166 L N 3.523 124.566 121.223 -0.299 0.000 2.265 166 L HA 0.541 4.881 4.340 0.000 0.000 0.289 166 L C -1.376 175.255 176.870 -0.398 0.000 1.033 166 L CA -0.441 54.205 54.840 -0.324 0.000 0.814 166 L CB 0.165 42.103 42.059 -0.201 0.000 1.203 166 L HN 0.558 nan 8.230 nan 0.000 0.423 167 Y N 5.402 125.733 120.300 0.052 0.000 2.636 167 Y HA 0.601 5.151 4.550 0.001 0.000 0.341 167 Y C 1.019 176.934 175.900 0.025 0.000 1.169 167 Y CA -0.117 58.008 58.100 0.042 0.000 1.498 167 Y CB -0.041 38.445 38.460 0.043 0.000 1.362 167 Y HN 0.708 nan 8.280 nan 0.000 0.494 168 G N 0.500 109.354 108.800 0.089 0.000 3.194 168 G HA2 0.174 4.134 3.960 0.000 0.000 0.160 168 G HA3 0.174 4.134 3.960 0.000 0.000 0.160 168 G C 1.033 175.974 174.900 0.068 0.000 1.267 168 G CA -0.086 45.054 45.100 0.067 0.000 0.962 168 G HN 0.423 nan 8.290 nan 0.000 0.612 169 S N -0.546 115.186 115.700 0.054 0.000 2.402 169 S HA 0.249 4.719 4.470 0.000 0.000 0.233 169 S C 1.014 175.642 174.600 0.047 0.000 1.030 169 S CA 1.421 59.649 58.200 0.046 0.000 1.003 169 S CB -0.374 62.852 63.200 0.043 0.000 0.813 169 S HN 1.439 nan 8.310 nan 0.000 0.477 170 A N 0.064 122.916 122.820 0.053 0.000 2.527 170 A HA 0.694 5.014 4.320 0.000 0.000 0.293 170 A C -0.483 177.141 177.584 0.066 0.000 1.117 170 A CA -0.731 51.338 52.037 0.053 0.000 0.723 170 A CB 1.168 20.193 19.000 0.042 0.000 1.313 170 A HN 0.162 nan 8.150 nan 0.000 0.411 171 T N 1.766 116.370 114.554 0.084 0.000 2.767 171 T HA 0.543 4.893 4.350 0.000 0.000 0.288 171 T C -0.243 174.523 174.700 0.110 0.000 0.963 171 T CA 0.182 62.352 62.100 0.116 0.000 1.019 171 T CB 0.324 69.319 68.868 0.213 0.000 0.923 171 T HN 0.618 nan 8.240 nan 0.000 0.468 172 M N 4.427 124.055 119.600 0.048 0.000 2.464 172 M HA 0.639 5.119 4.480 0.000 0.000 0.308 172 M C -1.843 174.455 176.300 -0.003 0.000 1.127 172 M CA -1.059 54.274 55.300 0.055 0.000 0.913 172 M CB 1.806 34.369 32.600 -0.061 0.000 1.689 172 M HN 0.556 nan 8.290 nan 0.000 0.445 173 L N 5.665 126.909 121.223 0.035 0.000 2.276 173 L HA 0.583 4.923 4.340 0.000 0.000 0.286 173 L C -1.517 175.279 176.870 -0.122 0.000 1.024 173 L CA -0.673 54.074 54.840 -0.156 0.000 0.826 173 L CB 1.444 43.213 42.059 -0.483 0.000 1.211 173 L HN 0.575 nan 8.230 nan 0.000 0.422 174 V N 6.236 125.914 119.914 -0.393 0.000 2.368 174 V HA 0.274 4.394 4.120 0.000 0.000 0.266 174 V C -0.117 175.779 176.094 -0.330 0.000 1.045 174 V CA -0.403 61.634 62.300 -0.437 0.000 0.899 174 V CB 1.227 32.535 31.823 -0.857 0.000 1.006 174 V HN 0.524 nan 8.190 nan 0.000 0.470 175 L N 5.703 126.876 121.223 -0.084 0.000 2.313 175 L HA 0.892 5.232 4.340 0.000 0.000 0.283 175 L C 0.060 176.947 176.870 0.028 0.000 1.013 175 L CA -0.357 54.486 54.840 0.004 0.000 0.816 175 L CB 1.382 43.492 42.059 0.084 0.000 1.236 175 L HN 0.668 nan 8.230 nan 0.000 0.419 176 A N 6.688 129.548 122.820 0.067 0.000 2.343 176 A HA 0.884 5.204 4.320 0.000 0.000 0.308 176 A C -0.727 177.046 177.584 0.314 0.000 1.092 176 A CA -0.541 51.576 52.037 0.134 0.000 0.751 176 A CB 0.906 19.968 19.000 0.104 0.000 1.203 176 A HN 0.805 nan 8.150 nan 0.000 0.452 177 M N 0.368 120.116 119.600 0.247 0.000 2.907 177 M HA 0.319 4.799 4.480 0.000 0.000 0.282 177 M C -0.030 176.378 176.300 0.180 0.000 1.259 177 M CA -0.798 54.672 55.300 0.283 0.000 0.753 177 M CB 0.904 33.623 32.600 0.200 0.000 1.744 177 M HN 0.606 nan 8.290 nan 0.000 0.434 178 D N 0.776 121.275 120.400 0.166 0.000 2.172 178 D HA -0.151 4.489 4.640 0.000 0.000 0.196 178 D C 1.832 178.165 176.300 0.055 0.000 0.999 178 D CA 1.643 55.697 54.000 0.090 0.000 0.856 178 D CB -0.240 40.612 40.800 0.086 0.000 0.934 178 D HN 0.712 nan 8.370 nan 0.000 0.453 179 C N -1.522 117.826 119.300 0.079 0.000 2.466 179 C HA 0.516 4.976 4.460 0.000 0.000 0.283 179 C C 1.372 176.402 174.990 0.068 0.000 1.472 179 C CA 0.141 59.204 59.018 0.075 0.000 1.765 179 C CB -1.154 26.647 27.740 0.101 0.000 1.724 179 C HN 0.400 nan 8.230 nan 0.000 0.560 180 G N -0.469 108.360 108.800 0.048 0.000 2.352 180 G HA2 0.194 4.154 3.960 0.000 0.000 0.324 180 G HA3 0.194 4.154 3.960 0.000 0.000 0.324 180 G C -1.105 173.805 174.900 0.016 0.000 1.249 180 G CA -0.249 44.855 45.100 0.007 0.000 1.053 180 G HN 0.765 nan 8.290 nan 0.000 0.492 181 V N 1.174 121.075 119.914 -0.022 0.000 2.398 181 V HA 0.629 4.749 4.120 0.000 0.000 0.286 181 V C 0.030 176.070 176.094 -0.090 0.000 1.026 181 V CA -0.672 61.602 62.300 -0.044 0.000 0.868 181 V CB 1.311 33.098 31.823 -0.061 0.000 0.982 181 V HN 0.691 nan 8.190 nan 0.000 0.443 182 N N 2.537 121.155 118.700 -0.137 0.000 2.238 182 N HA 0.661 5.401 4.740 0.000 0.000 0.302 182 N C -1.275 173.970 175.510 -0.442 0.000 1.072 182 N CA -0.423 52.412 53.050 -0.359 0.000 0.792 182 N CB 1.888 40.044 38.487 -0.552 0.000 1.425 182 N HN 0.621 nan 8.380 nan 0.000 0.478 183 C N 1.832 120.777 119.300 -0.593 0.000 2.345 183 C HA 0.568 5.028 4.460 0.000 0.000 0.323 183 C C -1.019 173.632 174.990 -0.566 0.000 1.276 183 C CA -0.829 57.957 59.018 -0.388 0.000 1.543 183 C CB -0.970 26.662 27.740 -0.180 0.000 2.211 183 C HN 0.628 nan 8.230 nan 0.000 0.493 184 F N 2.901 122.791 119.950 -0.100 0.000 2.499 184 F HA 0.497 5.024 4.527 0.000 0.000 0.333 184 F C 0.169 176.041 175.800 0.119 0.000 1.138 184 F CA -0.670 57.324 58.000 -0.010 0.000 0.945 184 F CB 1.284 40.261 39.000 -0.037 0.000 1.181 184 F HN 0.395 nan 8.300 nan 0.000 0.435 185 M N 4.364 124.102 119.600 0.230 0.000 2.185 185 M HA 0.371 4.851 4.480 0.000 0.000 0.357 185 M C -1.047 175.343 176.300 0.150 0.000 1.260 185 M CA -0.785 54.614 55.300 0.165 0.000 1.124 185 M CB 0.704 33.346 32.600 0.070 0.000 1.600 185 M HN 0.512 nan 8.290 nan 0.000 0.467 186 L N 5.461 126.713 121.223 0.048 0.000 2.361 186 L HA 0.303 4.643 4.340 0.000 0.000 0.278 186 L C -0.679 176.091 176.870 -0.168 0.000 1.113 186 L CA 0.414 55.069 54.840 -0.309 0.000 0.849 186 L CB 0.242 42.020 42.059 -0.469 0.000 1.155 186 L HN 0.612 nan 8.230 nan 0.000 0.452 187 D N 7.491 127.789 120.400 -0.170 0.000 2.380 187 D HA 0.264 4.904 4.640 0.000 0.000 0.230 187 D C -1.830 174.398 176.300 -0.119 0.000 1.154 187 D CA -1.996 51.945 54.000 -0.098 0.000 0.859 187 D CB 1.616 42.379 40.800 -0.062 0.000 1.045 187 D HN 0.410 nan 8.370 nan 0.000 0.495 188 P HA -0.047 nan 4.420 nan 0.000 0.225 188 P C 1.070 178.334 177.300 -0.060 0.000 1.156 188 P CA 0.400 63.450 63.100 -0.083 0.000 0.787 188 P CB 0.271 31.938 31.700 -0.054 0.000 0.802 189 A N 0.985 123.777 122.820 -0.047 0.000 1.940 189 A HA -0.132 4.188 4.320 0.000 0.000 0.219 189 A C 2.041 179.603 177.584 -0.037 0.000 1.176 189 A CA 1.907 53.924 52.037 -0.034 0.000 0.631 189 A CB -1.245 17.741 19.000 -0.025 0.000 0.814 189 A HN 0.424 nan 8.150 nan 0.000 0.446 190 I N -6.207 114.334 120.570 -0.049 0.000 4.338 190 I HA 0.506 4.677 4.170 0.000 0.000 0.329 190 I C 0.951 177.030 176.117 -0.064 0.000 1.378 190 I CA 0.350 61.623 61.300 -0.045 0.000 1.170 190 I CB 0.081 38.062 38.000 -0.031 0.000 1.206 190 I HN 0.334 nan 8.210 nan 0.000 0.432 191 G N 2.106 110.845 108.800 -0.100 0.000 2.323 191 G HA2 -0.214 3.747 3.960 0.000 0.000 0.292 191 G HA3 -0.214 3.747 3.960 0.000 0.000 0.292 191 G C -0.315 174.492 174.900 -0.154 0.000 1.040 191 G CA 0.328 45.344 45.100 -0.140 0.000 0.942 191 G HN 0.578 nan 8.290 nan 0.000 0.506 192 E N -1.072 119.024 120.200 -0.174 0.000 2.238 192 E HA 0.573 4.923 4.350 0.000 0.000 0.267 192 E C -0.505 175.981 176.600 -0.190 0.000 0.887 192 E CA -0.882 55.452 56.400 -0.109 0.000 0.769 192 E CB 1.208 30.898 29.700 -0.017 0.000 1.187 192 E HN 0.102 nan 8.360 nan 0.000 0.416 193 F N 2.191 122.146 119.950 0.007 0.000 2.411 193 F HA 0.273 4.800 4.527 -0.000 0.000 0.355 193 F C 0.423 176.310 175.800 0.146 0.000 1.117 193 F CA -0.555 57.474 58.000 0.048 0.000 1.139 193 F CB 0.646 39.622 39.000 -0.041 0.000 1.120 193 F HN 0.139 nan 8.300 nan 0.000 0.493 194 I N 5.101 125.864 120.570 0.321 0.000 2.354 194 I HA 0.185 4.355 4.170 0.000 0.000 0.292 194 I C -0.325 175.919 176.117 0.212 0.000 0.989 194 I CA -1.134 60.306 61.300 0.233 0.000 1.188 194 I CB 1.283 39.346 38.000 0.104 0.000 1.342 194 I HN 0.341 nan 8.210 nan 0.000 0.457 195 L N 8.683 129.995 121.223 0.149 0.000 2.500 195 L HA 0.137 4.477 4.340 0.000 0.000 0.272 195 L C 0.770 177.525 176.870 -0.192 0.000 1.149 195 L CA 0.640 55.312 54.840 -0.280 0.000 0.897 195 L CB 0.625 42.520 42.059 -0.274 0.000 1.178 195 L HN 0.537 nan 8.230 nan 0.000 0.473 196 V N 0.036 119.803 119.914 -0.245 0.000 3.371 196 V HA 0.449 4.569 4.120 0.000 0.000 0.246 196 V C 0.144 176.146 176.094 -0.154 0.000 1.303 196 V CA 0.073 62.291 62.300 -0.137 0.000 1.156 196 V CB 0.235 32.014 31.823 -0.072 0.000 0.929 196 V HN 0.713 nan 8.190 nan 0.000 0.459 197 D N 1.957 122.223 120.400 -0.223 0.000 2.549 197 D HA 0.442 5.082 4.640 0.000 0.000 0.251 197 D C -1.033 175.125 176.300 -0.237 0.000 1.153 197 D CA -0.257 53.631 54.000 -0.187 0.000 0.861 197 D CB 2.330 43.038 40.800 -0.153 0.000 1.207 197 D HN 0.445 nan 8.370 nan 0.000 0.543 198 K N 0.971 121.269 120.400 -0.169 0.000 2.156 198 K HA 0.223 4.543 4.320 0.000 0.000 0.254 198 K C -0.207 176.338 176.600 -0.092 0.000 0.950 198 K CA -0.824 55.374 56.287 -0.148 0.000 0.849 198 K CB 1.448 33.898 32.500 -0.084 0.000 1.100 198 K HN 0.184 nan 8.250 nan 0.000 0.434 199 D N 1.335 121.695 120.400 -0.066 0.000 2.802 199 D HA -0.155 4.485 4.640 0.000 0.000 0.229 199 D C -0.916 175.352 176.300 -0.054 0.000 1.203 199 D CA 0.410 54.388 54.000 -0.036 0.000 0.712 199 D CB -0.565 40.228 40.800 -0.011 0.000 0.973 199 D HN 0.199 nan 8.370 nan 0.000 0.407 200 V N 2.545 122.415 119.914 -0.073 0.000 2.555 200 V HA 0.171 4.292 4.120 0.000 0.000 0.286 200 V C 0.771 176.828 176.094 -0.061 0.000 1.044 200 V CA 0.176 62.430 62.300 -0.077 0.000 1.026 200 V CB 1.517 33.284 31.823 -0.093 0.000 0.981 200 V HN 0.092 nan 8.190 nan 0.000 0.480 201 K N 4.996 125.361 120.400 -0.058 0.000 2.316 201 K HA 0.541 4.861 4.320 0.000 0.000 0.251 201 K C -0.445 176.127 176.600 -0.048 0.000 0.934 201 K CA -0.700 55.559 56.287 -0.047 0.000 0.802 201 K CB 2.882 35.360 32.500 -0.037 0.000 1.171 201 K HN 0.572 nan 8.250 nan 0.000 0.426 202 I N 1.454 122.003 120.570 -0.036 0.000 2.662 202 I HA 0.077 4.247 4.170 0.000 0.000 0.291 202 I C 0.371 176.478 176.117 -0.017 0.000 1.046 202 I CA -0.377 60.905 61.300 -0.030 0.000 1.361 202 I CB 0.749 38.742 38.000 -0.012 0.000 1.429 202 I HN 0.375 nan 8.210 nan 0.000 0.558 203 K N 4.496 124.888 120.400 -0.013 0.000 2.485 203 K HA -0.106 4.214 4.320 0.000 0.000 0.277 203 K C 0.801 177.411 176.600 0.017 0.000 0.990 203 K CA 0.356 56.643 56.287 0.000 0.000 0.994 203 K CB 0.644 33.147 32.500 0.005 0.000 0.906 203 K HN 0.465 nan 8.250 nan 0.000 0.488 204 K N 2.136 122.548 120.400 0.020 0.000 2.097 204 K HA -0.135 4.185 4.320 0.000 0.000 0.206 204 K C 0.087 176.720 176.600 0.055 0.000 1.049 204 K CA 1.546 57.853 56.287 0.033 0.000 0.933 204 K CB 0.205 32.723 32.500 0.029 0.000 0.717 204 K HN 0.338 nan 8.250 nan 0.000 0.442 205 K N -0.667 119.766 120.400 0.055 0.000 2.513 205 K HA 0.344 4.664 4.320 0.000 0.000 0.251 205 K C -0.943 175.683 176.600 0.044 0.000 0.939 205 K CA -0.748 55.588 56.287 0.082 0.000 0.793 205 K CB 1.966 34.523 32.500 0.095 0.000 1.241 205 K HN 0.176 nan 8.250 nan 0.000 0.431 206 G N 1.639 110.466 108.800 0.046 0.000 2.753 206 G HA2 0.389 4.349 3.960 0.000 0.000 0.285 206 G HA3 0.389 4.349 3.960 0.000 0.000 0.285 206 G C -0.532 174.165 174.900 -0.338 0.000 1.344 206 G CA -0.528 44.540 45.100 -0.053 0.000 1.050 206 G HN 0.599 nan 8.290 nan 0.000 0.532 207 K N -0.841 119.286 120.400 -0.455 0.000 2.564 207 K HA 0.359 4.679 4.320 0.000 0.000 0.201 207 K C -0.604 175.668 176.600 -0.546 0.000 1.086 207 K CA 0.063 55.838 56.287 -0.853 0.000 1.062 207 K CB 0.686 32.933 32.500 -0.421 0.000 0.849 207 K HN 0.289 nan 8.250 nan 0.000 0.529 208 I N 0.839 121.280 120.570 -0.215 0.000 2.769 208 I HA 0.351 4.521 4.170 0.000 0.000 0.298 208 I C -1.022 175.278 176.117 0.305 0.000 1.128 208 I CA -1.449 59.871 61.300 0.033 0.000 1.031 208 I CB 1.725 39.699 38.000 -0.043 0.000 1.235 208 I HN -0.025 nan 8.210 nan 0.000 0.423 209 Y N 2.408 122.860 120.300 0.253 0.000 2.499 209 Y HA 0.824 5.374 4.550 0.000 0.000 0.347 209 Y C -0.681 175.320 175.900 0.169 0.000 0.987 209 Y CA -1.152 57.087 58.100 0.233 0.000 1.044 209 Y CB 1.905 40.486 38.460 0.202 0.000 1.245 209 Y HN 0.409 nan 8.280 nan 0.000 0.461 210 S N 5.094 120.960 115.700 0.276 0.000 2.733 210 S HA 0.813 5.283 4.470 0.000 0.000 0.294 210 S C -1.394 173.292 174.600 0.144 0.000 1.149 210 S CA -0.576 57.773 58.200 0.249 0.000 1.034 210 S CB 0.207 63.655 63.200 0.413 0.000 1.015 210 S HN 1.151 nan 8.310 nan 0.000 0.486 211 L N 2.322 123.505 121.223 -0.067 0.000 2.947 211 L HA 0.666 5.006 4.340 0.000 0.000 0.267 211 L C -1.381 174.848 176.870 -1.070 0.000 1.004 211 L CA -1.116 53.373 54.840 -0.586 0.000 0.937 211 L CB 1.446 43.288 42.059 -0.361 0.000 1.496 211 L HN 0.499 nan 8.230 nan 0.000 0.409 212 N N 1.329 119.250 118.700 -1.297 0.000 2.466 212 N HA 0.120 4.860 4.740 0.000 0.000 0.263 212 N C 0.492 175.821 175.510 -0.302 0.000 1.178 212 N CA 0.261 52.800 53.050 -0.852 0.000 0.983 212 N CB 0.379 38.431 38.487 -0.725 0.000 1.331 212 N HN 0.779 nan 8.380 nan 0.000 0.500 213 E N 1.524 121.627 120.200 -0.161 0.000 2.268 213 E HA -0.103 4.247 4.350 0.000 0.000 0.195 213 E C 1.478 177.936 176.600 -0.237 0.000 0.995 213 E CA 0.637 57.012 56.400 -0.043 0.000 0.836 213 E CB 0.096 29.809 29.700 0.023 0.000 0.763 213 E HN 0.734 nan 8.360 nan 0.000 0.491 214 G N 0.449 109.083 108.800 -0.277 0.000 2.479 214 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 214 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 214 G C 0.651 175.457 174.900 -0.158 0.000 1.115 214 G CA 0.481 45.424 45.100 -0.261 0.000 0.757 214 G HN 0.220 nan 8.290 nan 0.000 0.560 215 Y N 0.677 120.882 120.300 -0.158 0.000 2.811 215 Y HA 0.576 5.126 4.550 -0.000 0.000 0.330 215 Y C 2.042 177.701 175.900 -0.400 0.000 1.081 215 Y CA -1.284 56.729 58.100 -0.145 0.000 1.408 215 Y CB -0.559 37.904 38.460 0.005 0.000 1.235 215 Y HN 0.193 nan 8.280 nan 0.000 0.529 216 A N 1.070 123.528 122.820 -0.604 0.000 1.917 216 A HA -0.276 4.044 4.320 0.000 0.000 0.219 216 A C 2.384 179.650 177.584 -0.529 0.000 1.182 216 A CA 2.085 53.423 52.037 -1.165 0.000 0.633 216 A CB -0.388 18.180 19.000 -0.719 0.000 0.819 216 A HN 0.592 nan 8.150 nan 0.000 0.448 217 K N -0.946 119.321 120.400 -0.221 0.000 2.280 217 K HA -0.153 4.168 4.320 0.000 0.000 0.202 217 K C 0.133 176.724 176.600 -0.015 0.000 1.047 217 K CA 1.711 57.946 56.287 -0.087 0.000 0.942 217 K CB -0.200 32.270 32.500 -0.049 0.000 0.739 217 K HN 0.296 nan 8.250 nan 0.000 0.457 218 D N -0.118 120.299 120.400 0.029 0.000 2.369 218 D HA 0.085 4.725 4.640 0.000 0.000 0.211 218 D C -0.307 176.142 176.300 0.249 0.000 1.077 218 D CA -0.113 53.952 54.000 0.109 0.000 0.842 218 D CB 0.001 40.851 40.800 0.084 0.000 0.947 218 D HN 0.022 nan 8.370 nan 0.000 0.509 219 F N 2.106 122.074 119.950 0.031 0.000 2.602 219 F HA -0.003 4.524 4.527 0.000 0.000 0.367 219 F C 1.427 177.237 175.800 0.017 0.000 1.126 219 F CA -0.839 57.177 58.000 0.026 0.000 1.321 219 F CB 0.176 39.185 39.000 0.016 0.000 1.094 219 F HN -0.156 nan 8.300 nan 0.000 0.594 220 D N 4.737 125.222 120.400 0.141 0.000 2.455 220 D HA 0.008 4.648 4.640 0.000 0.000 0.241 220 D C -1.678 174.623 176.300 0.001 0.000 1.138 220 D CA -1.074 52.959 54.000 0.054 0.000 0.877 220 D CB 1.557 42.384 40.800 0.045 0.000 1.187 220 D HN 0.169 nan 8.370 nan 0.000 0.451 221 P HA -0.123 nan 4.420 nan 0.000 0.221 221 P C 0.732 177.761 177.300 -0.452 0.000 1.145 221 P CA 1.098 64.109 63.100 -0.148 0.000 0.795 221 P CB 0.211 31.854 31.700 -0.095 0.000 0.775 222 A N -0.791 121.677 122.820 -0.587 0.000 1.897 222 A HA -0.107 4.214 4.320 0.000 0.000 0.215 222 A C 2.294 179.761 177.584 -0.195 0.000 1.181 222 A CA 1.500 53.147 52.037 -0.650 0.000 0.620 222 A CB -1.495 17.231 19.000 -0.456 0.000 0.821 222 A HN 0.032 nan 8.150 nan 0.000 0.443 223 V N -0.268 119.631 119.914 -0.025 0.000 2.427 223 V HA -0.194 3.926 4.120 0.000 0.000 0.248 223 V C 2.723 178.854 176.094 0.062 0.000 1.051 223 V CA 2.373 64.719 62.300 0.077 0.000 1.048 223 V CB -1.152 30.542 31.823 -0.214 0.000 0.666 223 V HN 0.587 nan 8.190 nan 0.000 0.456 224 T N -0.309 114.310 114.554 0.108 0.000 2.684 224 T HA -0.274 4.076 4.350 0.000 0.000 0.267 224 T C 1.877 176.638 174.700 0.103 0.000 1.036 224 T CA 2.045 64.273 62.100 0.213 0.000 1.148 224 T CB -0.198 68.776 68.868 0.175 0.000 0.863 224 T HN 0.682 nan 8.240 nan 0.000 0.436 225 E N -0.374 119.853 120.200 0.045 0.000 2.077 225 E HA -0.186 4.164 4.350 0.000 0.000 0.193 225 E C 2.048 178.688 176.600 0.065 0.000 0.989 225 E CA 0.980 57.414 56.400 0.057 0.000 0.800 225 E CB -0.278 29.479 29.700 0.096 0.000 0.746 225 E HN 0.611 nan 8.360 nan 0.000 0.452 226 Y N 0.991 121.277 120.300 -0.023 0.000 2.145 226 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 226 Y C 1.960 177.796 175.900 -0.107 0.000 1.145 226 Y CA 1.576 59.665 58.100 -0.019 0.000 1.148 226 Y CB -0.096 38.440 38.460 0.126 0.000 0.981 226 Y HN 0.122 nan 8.280 nan 0.000 0.507 227 I N 0.416 120.908 120.570 -0.131 0.000 2.286 227 I HA -0.283 3.888 4.170 0.000 0.000 0.248 227 I C 2.332 178.279 176.117 -0.283 0.000 1.115 227 I CA 1.314 62.407 61.300 -0.345 0.000 1.392 227 I CB -1.473 36.467 38.000 -0.101 0.000 1.065 227 I HN 0.388 nan 8.210 nan 0.000 0.418 228 Q N 0.653 120.398 119.800 -0.092 0.000 2.135 228 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 228 Q C 2.386 178.370 176.000 -0.028 0.000 0.981 228 Q CA 1.350 57.157 55.803 0.007 0.000 0.856 228 Q CB -0.113 28.630 28.738 0.007 0.000 0.902 228 Q HN 0.537 nan 8.270 nan 0.000 0.425 229 R N 0.173 120.570 120.500 -0.171 0.000 2.096 229 R HA -0.085 4.255 4.340 0.000 0.000 0.235 229 R C 2.146 178.251 176.300 -0.324 0.000 1.127 229 R CA 0.758 56.734 56.100 -0.207 0.000 0.968 229 R CB -0.014 30.129 30.300 -0.261 0.000 0.861 229 R HN 0.034 nan 8.270 nan 0.000 0.440 230 K N 1.007 121.079 120.400 -0.547 0.000 2.103 230 K HA -0.068 4.252 4.320 0.000 0.000 0.204 230 K C 1.801 178.223 176.600 -0.297 0.000 1.052 230 K CA 1.313 57.217 56.287 -0.637 0.000 0.945 230 K CB 0.027 31.942 32.500 -0.975 0.000 0.722 230 K HN 0.156 nan 8.250 nan 0.000 0.443 231 K N -0.844 119.427 120.400 -0.215 0.000 2.262 231 K HA 0.087 4.407 4.320 0.000 0.000 0.200 231 K C 0.046 176.375 176.600 -0.452 0.000 1.049 231 K CA 0.495 56.663 56.287 -0.200 0.000 0.979 231 K CB 0.285 32.744 32.500 -0.069 0.000 0.773 231 K HN -0.048 nan 8.250 nan 0.000 0.474 232 F N 1.111 121.011 119.950 -0.082 0.000 2.769 232 F HA 0.280 4.807 4.527 0.000 0.000 0.358 232 F C -2.573 173.188 175.800 -0.065 0.000 1.285 232 F CA -2.542 55.426 58.000 -0.053 0.000 1.199 232 F CB 1.103 40.076 39.000 -0.045 0.000 1.558 232 F HN -0.277 nan 8.300 nan 0.000 0.583 233 P HA 0.052 nan 4.420 nan 0.000 0.265 233 P C -1.690 175.635 177.300 0.042 0.000 1.193 233 P CA -0.913 62.193 63.100 0.010 0.000 0.765 233 P CB 0.456 32.158 31.700 0.005 0.000 0.823 234 P HA -0.068 nan 4.420 nan 0.000 0.241 234 P C 0.276 177.591 177.300 0.026 0.000 1.191 234 P CA 1.132 64.249 63.100 0.029 0.000 0.771 234 P CB 0.252 31.961 31.700 0.016 0.000 0.929 235 D N -1.477 118.939 120.400 0.025 0.000 2.501 235 D HA 0.020 4.660 4.640 0.000 0.000 0.224 235 D C 0.310 176.627 176.300 0.027 0.000 1.202 235 D CA -0.570 53.445 54.000 0.025 0.000 0.829 235 D CB -0.491 40.325 40.800 0.026 0.000 1.023 235 D HN -0.210 nan 8.370 nan 0.000 0.499 236 N N 0.219 118.936 118.700 0.028 0.000 2.965 236 N HA -0.166 4.574 4.740 0.000 0.000 0.232 236 N C -0.193 175.335 175.510 0.029 0.000 0.913 236 N CA 1.144 54.210 53.050 0.026 0.000 0.981 236 N CB -1.577 36.924 38.487 0.023 0.000 1.077 236 N HN 0.582 nan 8.380 nan 0.000 0.589 237 S N -0.586 115.136 115.700 0.037 0.000 2.614 237 S HA 0.690 5.160 4.470 0.000 0.000 0.265 237 S C 0.699 175.328 174.600 0.048 0.000 1.303 237 S CA -0.119 58.110 58.200 0.049 0.000 1.000 237 S CB 1.877 65.121 63.200 0.073 0.000 0.935 237 S HN 0.470 nan 8.310 nan 0.000 0.551 238 A N 2.174 125.026 122.820 0.053 0.000 2.477 238 A HA 0.531 4.851 4.320 0.000 0.000 0.246 238 A C -2.167 175.474 177.584 0.095 0.000 1.078 238 A CA -1.206 50.859 52.037 0.048 0.000 0.770 238 A CB -1.056 17.962 19.000 0.031 0.000 1.011 238 A HN 0.721 nan 8.150 nan 0.000 0.494 239 P HA 0.184 nan 4.420 nan 0.000 0.272 239 P C -0.657 176.784 177.300 0.234 0.000 1.223 239 P CA 0.018 63.168 63.100 0.085 0.000 0.784 239 P CB 0.172 31.844 31.700 -0.047 0.000 0.923 240 Y N 0.289 120.616 120.300 0.046 0.000 2.379 240 Y HA 0.390 4.940 4.550 0.000 0.000 0.337 240 Y C 1.666 177.612 175.900 0.077 0.000 1.238 240 Y CA -0.167 57.994 58.100 0.101 0.000 1.405 240 Y CB -0.223 38.382 38.460 0.241 0.000 1.310 240 Y HN 0.395 nan 8.280 nan 0.000 0.569 241 G N 0.262 109.121 108.800 0.099 0.000 2.507 241 G HA2 0.533 4.493 3.960 0.000 0.000 0.271 241 G HA3 0.533 4.493 3.960 0.000 0.000 0.271 241 G C -1.077 173.706 174.900 -0.195 0.000 1.189 241 G CA -0.302 44.776 45.100 -0.036 0.000 0.859 241 G HN 0.793 nan 8.290 nan 0.000 0.542 242 A N 1.359 123.989 122.820 -0.318 0.000 2.324 242 A HA 0.899 5.219 4.320 0.000 0.000 0.330 242 A C -0.073 177.351 177.584 -0.267 0.000 1.165 242 A CA -0.754 50.938 52.037 -0.576 0.000 0.813 242 A CB 1.236 19.880 19.000 -0.592 0.000 1.197 242 A HN 0.552 nan 8.150 nan 0.000 0.484 243 R N 0.557 120.940 120.500 -0.196 0.000 2.548 243 R HA 0.379 4.719 4.340 0.000 0.000 0.280 243 R C -2.327 174.023 176.300 0.083 0.000 1.061 243 R CA -0.419 55.648 56.100 -0.055 0.000 0.915 243 R CB 1.626 31.893 30.300 -0.056 0.000 1.210 243 R HN 0.785 nan 8.270 nan 0.000 0.442 244 Y N 2.057 122.333 120.300 -0.041 0.000 2.301 244 Y HA 0.189 4.739 4.550 0.000 0.000 0.325 244 Y C 0.302 176.213 175.900 0.019 0.000 1.103 244 Y CA -0.476 57.635 58.100 0.018 0.000 1.182 244 Y CB 1.227 39.692 38.460 0.009 0.000 1.139 244 Y HN 0.338 nan 8.280 nan 0.000 0.443 245 V N 4.125 123.859 119.914 -0.299 0.000 2.488 245 V HA 0.047 4.167 4.120 0.000 0.000 0.246 245 V C 1.700 177.589 176.094 -0.342 0.000 1.046 245 V CA 2.192 64.350 62.300 -0.235 0.000 1.053 245 V CB -0.627 31.093 31.823 -0.171 0.000 0.679 245 V HN 1.257 nan 8.190 nan 0.000 0.458 246 G N -0.171 108.185 108.800 -0.740 0.000 2.176 246 G HA2 -0.219 3.741 3.960 0.000 0.000 0.232 246 G HA3 -0.219 3.741 3.960 0.000 0.000 0.232 246 G C 0.402 175.174 174.900 -0.213 0.000 0.986 246 G CA 0.286 45.080 45.100 -0.511 0.000 0.643 246 G HN 0.672 nan 8.290 nan 0.000 0.522 247 S N 0.151 115.719 115.700 -0.220 0.000 2.733 247 S HA 0.587 5.057 4.470 0.000 0.000 0.307 247 S C 1.348 175.851 174.600 -0.161 0.000 1.127 247 S CA 0.446 58.580 58.200 -0.110 0.000 1.097 247 S CB 0.762 63.917 63.200 -0.075 0.000 1.003 247 S HN 0.456 nan 8.310 nan 0.000 0.477 248 M N 4.914 124.445 119.600 -0.114 0.000 2.108 248 M HA -0.119 4.361 4.480 0.000 0.000 0.257 248 M C 1.067 177.139 176.300 -0.380 0.000 1.071 248 M CA 2.230 57.385 55.300 -0.241 0.000 1.093 248 M CB -0.270 32.273 32.600 -0.095 0.000 1.345 248 M HN 0.643 nan 8.290 nan 0.000 0.403 249 V N 0.497 120.238 119.914 -0.287 0.000 2.358 249 V HA -0.212 3.908 4.120 0.000 0.000 0.246 249 V C 2.674 178.552 176.094 -0.360 0.000 1.047 249 V CA 1.768 63.823 62.300 -0.409 0.000 1.035 249 V CB -1.406 30.238 31.823 -0.298 0.000 0.658 249 V HN 0.653 nan 8.190 nan 0.000 0.452 250 A N -0.045 122.643 122.820 -0.220 0.000 1.877 250 A HA -0.256 4.064 4.320 0.000 0.000 0.216 250 A C 2.041 179.540 177.584 -0.142 0.000 1.186 250 A CA 2.076 54.037 52.037 -0.128 0.000 0.620 250 A CB -0.596 18.349 19.000 -0.092 0.000 0.822 250 A HN 0.549 nan 8.150 nan 0.000 0.443 251 D N -0.378 119.871 120.400 -0.252 0.000 2.117 251 D HA -0.076 4.564 4.640 0.000 0.000 0.198 251 D C 2.098 178.222 176.300 -0.295 0.000 0.982 251 D CA 1.420 55.274 54.000 -0.244 0.000 0.828 251 D CB -0.287 40.332 40.800 -0.303 0.000 0.967 251 D HN 0.230 nan 8.370 nan 0.000 0.464 252 V N 0.767 120.392 119.914 -0.481 0.000 2.427 252 V HA -0.226 3.894 4.120 0.000 0.000 0.248 252 V C 2.312 178.301 176.094 -0.175 0.000 1.051 252 V CA 1.517 63.581 62.300 -0.394 0.000 1.048 252 V CB -0.530 31.001 31.823 -0.486 0.000 0.666 252 V HN 0.191 nan 8.190 nan 0.000 0.456 253 H N 0.579 119.484 119.070 -0.274 0.000 2.353 253 H HA -0.128 4.428 4.556 0.000 0.000 0.300 253 H C 2.460 177.786 175.328 -0.003 0.000 1.090 253 H CA 2.158 58.159 56.048 -0.078 0.000 1.327 253 H CB -0.107 29.639 29.762 -0.027 0.000 1.383 253 H HN 0.219 nan 8.280 nan 0.000 0.508 254 R N -0.449 120.047 120.500 -0.007 0.000 2.096 254 R HA -0.122 4.218 4.340 0.000 0.000 0.235 254 R C 1.768 178.099 176.300 0.051 0.000 1.127 254 R CA 1.803 57.933 56.100 0.051 0.000 0.968 254 R CB -0.265 30.087 30.300 0.087 0.000 0.861 254 R HN 0.368 nan 8.270 nan 0.000 0.440 255 T N 1.853 116.414 114.554 0.012 0.000 2.684 255 T HA -0.187 4.163 4.350 0.000 0.000 0.267 255 T C 1.711 176.411 174.700 0.001 0.000 1.036 255 T CA 1.404 63.528 62.100 0.039 0.000 1.148 255 T CB -0.263 68.638 68.868 0.056 0.000 0.863 255 T HN 0.183 nan 8.240 nan 0.000 0.436 256 L N 0.877 122.068 121.223 -0.054 0.000 2.083 256 L HA -0.020 4.321 4.340 0.000 0.000 0.209 256 L C 2.338 179.119 176.870 -0.147 0.000 1.083 256 L CA 1.464 56.258 54.840 -0.078 0.000 0.752 256 L CB -0.396 41.630 42.059 -0.055 0.000 0.899 256 L HN 0.077 nan 8.230 nan 0.000 0.433 257 V N -1.872 117.895 119.914 -0.245 0.000 2.599 257 V HA -0.163 3.957 4.120 0.000 0.000 0.245 257 V C 1.568 177.427 176.094 -0.391 0.000 1.046 257 V CA 1.321 63.399 62.300 -0.370 0.000 1.065 257 V CB -0.369 31.133 31.823 -0.535 0.000 0.703 257 V HN 0.436 nan 8.190 nan 0.000 0.464 258 Y N 0.009 120.251 120.300 -0.097 0.000 2.442 258 Y HA 0.547 5.097 4.550 0.000 0.000 0.250 258 Y C 1.347 177.213 175.900 -0.057 0.000 1.113 258 Y CA 0.345 58.402 58.100 -0.071 0.000 1.273 258 Y CB 0.452 38.872 38.460 -0.067 0.000 1.138 258 Y HN 0.305 nan 8.280 nan 0.000 0.522 259 G N -0.157 108.690 108.800 0.079 0.000 2.795 259 G HA2 0.316 4.276 3.960 0.000 0.000 0.664 259 G HA3 0.316 4.276 3.960 0.000 0.000 0.664 259 G C 0.127 175.077 174.900 0.083 0.000 1.381 259 G CA -0.441 44.694 45.100 0.059 0.000 0.853 259 G HN 1.123 nan 8.290 nan 0.000 0.545 260 G N -1.210 107.650 108.800 0.100 0.000 2.337 260 G HA2 0.450 4.410 3.960 0.000 0.000 0.197 260 G HA3 0.450 4.410 3.960 0.000 0.000 0.197 260 G C -0.673 174.348 174.900 0.202 0.000 1.238 260 G CA 0.130 45.326 45.100 0.160 0.000 1.119 260 G HN 2.235 nan 8.290 nan 0.000 0.514 261 I N -0.369 120.355 120.570 0.257 0.000 2.656 261 I HA 0.709 4.879 4.170 0.000 0.000 0.292 261 I C -1.522 174.754 176.117 0.265 0.000 1.144 261 I CA -1.138 60.303 61.300 0.235 0.000 1.038 261 I CB 1.712 39.863 38.000 0.251 0.000 1.244 261 I HN 0.780 nan 8.210 nan 0.000 0.420 262 F N 8.364 128.347 119.950 0.054 0.000 2.482 262 F HA 0.766 5.293 4.527 -0.000 0.000 0.331 262 F C -1.895 173.898 175.800 -0.012 0.000 1.115 262 F CA -0.698 57.336 58.000 0.057 0.000 0.955 262 F CB 1.349 40.382 39.000 0.056 0.000 1.136 262 F HN 0.181 nan 8.300 nan 0.000 0.452 263 L N 7.012 127.710 121.223 -0.876 0.000 2.385 263 L HA 0.404 4.744 4.340 0.000 0.000 0.273 263 L C -1.503 174.830 176.870 -0.894 0.000 0.990 263 L CA -0.724 53.637 54.840 -0.798 0.000 0.821 263 L CB 1.695 43.416 42.059 -0.564 0.000 1.279 263 L HN 0.577 nan 8.230 nan 0.000 0.412 264 Y N 4.078 124.002 120.300 -0.628 0.000 2.535 264 Y HA 0.449 4.999 4.550 0.000 0.000 0.351 264 Y C -2.548 173.223 175.900 -0.215 0.000 1.050 264 Y CA -2.577 55.325 58.100 -0.329 0.000 1.168 264 Y CB 0.877 39.250 38.460 -0.145 0.000 1.116 264 Y HN 0.391 nan 8.280 nan 0.000 0.654 265 P HA 0.351 nan 4.420 nan 0.000 0.279 265 P C -0.499 176.832 177.300 0.052 0.000 1.252 265 P CA -0.353 62.714 63.100 -0.055 0.000 0.811 265 P CB 1.433 33.039 31.700 -0.156 0.000 1.035 266 A N 2.505 125.356 122.820 0.051 0.000 2.477 266 A HA 0.347 4.667 4.320 0.000 0.000 0.246 266 A C 0.611 178.245 177.584 0.084 0.000 1.078 266 A CA 0.023 52.104 52.037 0.073 0.000 0.770 266 A CB -0.757 18.282 19.000 0.066 0.000 1.011 266 A HN 0.772 nan 8.150 nan 0.000 0.494 267 N N 1.470 120.223 118.700 0.089 0.000 3.294 267 N HA 0.416 5.156 4.740 0.000 0.000 0.355 267 N C 0.136 175.689 175.510 0.071 0.000 1.497 267 N CA -0.650 52.454 53.050 0.089 0.000 0.707 267 N CB 0.118 38.675 38.487 0.116 0.000 1.732 267 N HN 0.268 nan 8.380 nan 0.000 0.640 268 K N -0.134 120.305 120.400 0.064 0.000 2.076 268 K HA 0.046 4.366 4.320 0.000 0.000 0.204 268 K C 1.650 178.272 176.600 0.036 0.000 1.051 268 K CA 1.066 57.380 56.287 0.045 0.000 0.949 268 K CB -0.157 32.366 32.500 0.039 0.000 0.726 268 K HN 0.581 nan 8.250 nan 0.000 0.443 269 K N 0.468 120.890 120.400 0.037 0.000 2.147 269 K HA -0.015 4.305 4.320 0.000 0.000 0.205 269 K C -0.338 176.280 176.600 0.030 0.000 1.049 269 K CA 1.172 57.474 56.287 0.024 0.000 0.936 269 K CB 0.190 32.696 32.500 0.011 0.000 0.722 269 K HN -0.023 nan 8.250 nan 0.000 0.446 270 S N 1.846 117.574 115.700 0.047 0.000 2.312 270 S HA 0.212 4.683 4.470 0.000 0.000 0.173 270 S C -2.277 172.353 174.600 0.050 0.000 1.488 270 S CA -1.075 57.153 58.200 0.048 0.000 1.239 270 S CB 1.863 65.102 63.200 0.065 0.000 1.215 270 S HN 0.179 nan 8.310 nan 0.000 0.438 271 P HA -0.038 nan 4.420 nan 0.000 0.225 271 P C 0.146 177.467 177.300 0.036 0.000 1.148 271 P CA 0.982 64.107 63.100 0.042 0.000 0.779 271 P CB -0.057 31.663 31.700 0.034 0.000 0.780 272 N N -0.668 118.046 118.700 0.023 0.000 2.234 272 N HA 0.299 5.040 4.740 0.000 0.000 0.227 272 N C 0.794 176.302 175.510 -0.003 0.000 1.151 272 N CA 0.225 53.280 53.050 0.008 0.000 0.865 272 N CB 0.587 39.072 38.487 -0.002 0.000 1.066 272 N HN 0.060 nan 8.380 nan 0.000 0.515 273 G N 1.590 110.401 108.800 0.019 0.000 2.697 273 G HA2 -0.348 3.612 3.960 0.000 0.000 0.240 273 G HA3 -0.348 3.612 3.960 0.000 0.000 0.240 273 G C 0.244 175.111 174.900 -0.054 0.000 1.346 273 G CA 0.169 45.280 45.100 0.018 0.000 0.887 273 G HN 0.277 nan 8.290 nan 0.000 0.569 274 K N -1.319 118.947 120.400 -0.223 0.000 2.403 274 K HA 0.298 4.618 4.320 0.000 0.000 0.199 274 K C 1.409 177.818 176.600 -0.318 0.000 1.199 274 K CA -0.179 55.930 56.287 -0.297 0.000 0.924 274 K CB 0.074 32.332 32.500 -0.404 0.000 1.137 274 K HN 0.483 nan 8.250 nan 0.000 0.510 275 L N 3.031 124.001 121.223 -0.421 0.000 2.473 275 L HA 0.120 4.460 4.340 0.000 0.000 0.268 275 L C 0.348 177.125 176.870 -0.156 0.000 1.215 275 L CA -0.339 54.360 54.840 -0.235 0.000 0.823 275 L CB 0.263 42.229 42.059 -0.155 0.000 1.099 275 L HN 0.087 nan 8.230 nan 0.000 0.483 276 R N 1.608 122.015 120.500 -0.156 0.000 2.312 276 R HA 0.158 4.499 4.340 0.000 0.000 0.311 276 R C 0.683 176.777 176.300 -0.344 0.000 1.004 276 R CA -0.678 55.250 56.100 -0.286 0.000 0.902 276 R CB 1.189 31.203 30.300 -0.477 0.000 1.073 276 R HN 0.486 nan 8.270 nan 0.000 0.457 277 L N 3.850 124.908 121.223 -0.275 0.000 1.970 277 L HA -0.171 4.169 4.340 0.000 0.000 0.212 277 L C 1.843 178.584 176.870 -0.215 0.000 1.071 277 L CA 1.931 56.658 54.840 -0.187 0.000 0.751 277 L CB -0.376 41.608 42.059 -0.124 0.000 0.889 277 L HN 0.597 nan 8.230 nan 0.000 0.432 278 L N -1.199 119.825 121.223 -0.333 0.000 2.093 278 L HA -0.174 4.166 4.340 0.000 0.000 0.208 278 L C 2.036 178.878 176.870 -0.047 0.000 1.085 278 L CA 1.774 56.519 54.840 -0.159 0.000 0.755 278 L CB -0.817 41.175 42.059 -0.111 0.000 0.904 278 L HN 0.567 nan 8.230 nan 0.000 0.435 279 Y N -3.384 116.942 120.300 0.044 0.000 2.527 279 Y HA 0.382 4.932 4.550 0.000 0.000 0.247 279 Y C 1.628 177.561 175.900 0.055 0.000 1.138 279 Y CA -0.509 57.626 58.100 0.059 0.000 1.228 279 Y CB -0.062 38.418 38.460 0.033 0.000 1.252 279 Y HN -0.000 nan 8.280 nan 0.000 0.531 280 E N -0.096 120.097 120.200 -0.011 0.000 2.756 280 E HA 0.055 4.405 4.350 0.000 0.000 0.192 280 E C 1.460 178.065 176.600 0.009 0.000 1.022 280 E CA 0.766 57.186 56.400 0.033 0.000 1.224 280 E CB -0.204 29.511 29.700 0.024 0.000 1.252 280 E HN 0.336 nan 8.360 nan 0.000 0.494 281 C N 1.450 120.736 119.300 -0.024 0.000 2.462 281 C HA -0.045 4.415 4.460 0.000 0.000 0.278 281 C C 2.440 177.448 174.990 0.029 0.000 1.253 281 C CA 0.845 59.868 59.018 0.010 0.000 1.713 281 C CB -1.267 26.465 27.740 -0.013 0.000 2.049 281 C HN 0.469 nan 8.230 nan 0.000 0.477 282 N N 1.079 119.792 118.700 0.022 0.000 2.036 282 N HA -0.138 4.602 4.740 0.000 0.000 0.195 282 N C -1.041 174.512 175.510 0.072 0.000 1.037 282 N CA 1.532 54.618 53.050 0.061 0.000 0.855 282 N CB -0.754 37.785 38.487 0.087 0.000 1.033 282 N HN 0.409 nan 8.380 nan 0.000 0.423 283 P HA -0.109 nan 4.420 nan 0.000 0.217 283 P C 1.150 178.500 177.300 0.084 0.000 1.150 283 P CA 1.173 64.284 63.100 0.018 0.000 0.832 283 P CB 0.114 31.787 31.700 -0.044 0.000 0.787 284 M N -1.091 118.550 119.600 0.068 0.000 2.175 284 M HA -0.020 4.460 4.480 0.000 0.000 0.264 284 M C 2.117 178.468 176.300 0.085 0.000 1.063 284 M CA 1.525 56.867 55.300 0.071 0.000 1.119 284 M CB -2.039 30.563 32.600 0.004 0.000 1.377 284 M HN -0.120 nan 8.290 nan 0.000 0.415 285 A N -0.629 122.244 122.820 0.088 0.000 1.908 285 A HA -0.236 4.084 4.320 0.000 0.000 0.218 285 A C 2.196 179.842 177.584 0.103 0.000 1.181 285 A CA 1.660 53.748 52.037 0.086 0.000 0.627 285 A CB -1.165 17.886 19.000 0.085 0.000 0.818 285 A HN 0.519 nan 8.150 nan 0.000 0.445 286 Y N 0.133 120.434 120.300 0.002 0.000 2.263 286 Y HA -0.090 4.460 4.550 0.000 0.000 0.292 286 Y C 2.321 178.216 175.900 -0.009 0.000 1.130 286 Y CA 1.684 59.778 58.100 -0.010 0.000 1.179 286 Y CB -0.105 38.332 38.460 -0.037 0.000 0.998 286 Y HN 0.069 nan 8.280 nan 0.000 0.532 287 V N 0.050 120.029 119.914 0.110 0.000 2.270 287 V HA -0.333 3.787 4.120 0.000 0.000 0.245 287 V C 2.413 178.497 176.094 -0.017 0.000 1.043 287 V CA 1.900 64.221 62.300 0.035 0.000 1.014 287 V CB -0.671 31.228 31.823 0.126 0.000 0.645 287 V HN 0.390 nan 8.190 nan 0.000 0.447 288 M N -0.251 119.362 119.600 0.021 0.000 2.088 288 M HA -0.252 4.228 4.480 0.000 0.000 0.256 288 M C 2.191 178.468 176.300 -0.037 0.000 1.071 288 M CA 1.910 57.213 55.300 0.005 0.000 1.097 288 M CB -1.317 31.299 32.600 0.028 0.000 1.315 288 M HN 0.461 nan 8.290 nan 0.000 0.406 289 E N -0.352 119.807 120.200 -0.068 0.000 2.051 289 E HA -0.180 4.170 4.350 0.000 0.000 0.192 289 E C 1.965 178.478 176.600 -0.146 0.000 0.991 289 E CA 0.865 57.206 56.400 -0.099 0.000 0.799 289 E CB -0.088 29.550 29.700 -0.103 0.000 0.748 289 E HN 0.386 nan 8.360 nan 0.000 0.449 290 K N 0.233 120.486 120.400 -0.246 0.000 2.280 290 K HA -0.081 4.239 4.320 0.000 0.000 0.202 290 K C 1.637 178.167 176.600 -0.117 0.000 1.047 290 K CA 0.816 56.969 56.287 -0.222 0.000 0.942 290 K CB -0.054 32.256 32.500 -0.315 0.000 0.739 290 K HN 0.055 nan 8.250 nan 0.000 0.457 291 A N 0.150 122.917 122.820 -0.087 0.000 2.307 291 A HA 0.319 4.639 4.320 0.000 0.000 0.218 291 A C 1.197 178.756 177.584 -0.042 0.000 1.228 291 A CA 0.716 52.720 52.037 -0.055 0.000 0.857 291 A CB -0.139 18.837 19.000 -0.040 0.000 0.897 291 A HN 0.334 nan 8.150 nan 0.000 0.495 292 G N -1.828 106.945 108.800 -0.045 0.000 2.137 292 G HA2 -0.004 3.957 3.960 0.000 0.000 0.237 292 G HA3 -0.004 3.957 3.960 0.000 0.000 0.237 292 G C 0.622 175.514 174.900 -0.014 0.000 1.002 292 G CA 0.371 45.455 45.100 -0.028 0.000 0.702 292 G HN 1.327 nan 8.290 nan 0.000 0.515 293 G N -1.371 107.421 108.800 -0.014 0.000 2.753 293 G HA2 0.829 4.789 3.960 0.000 0.000 0.285 293 G HA3 0.829 4.789 3.960 0.000 0.000 0.285 293 G C -0.241 174.662 174.900 0.005 0.000 1.344 293 G CA -0.885 44.218 45.100 0.004 0.000 1.050 293 G HN 0.386 nan 8.290 nan 0.000 0.532 294 M N -0.695 118.915 119.600 0.017 0.000 2.619 294 M HA 0.637 5.117 4.480 0.000 0.000 0.297 294 M C -0.942 175.368 176.300 0.017 0.000 1.229 294 M CA -0.831 54.478 55.300 0.014 0.000 0.860 294 M CB 2.873 35.483 32.600 0.017 0.000 1.741 294 M HN 0.670 nan 8.290 nan 0.000 0.462 295 A N 1.262 124.089 122.820 0.013 0.000 2.466 295 A HA 0.698 5.019 4.320 0.000 0.000 0.284 295 A C -1.005 176.578 177.584 -0.002 0.000 1.049 295 A CA -0.556 51.489 52.037 0.012 0.000 0.760 295 A CB 1.665 20.685 19.000 0.034 0.000 1.274 295 A HN 0.718 nan 8.150 nan 0.000 0.412 296 T N 0.257 114.793 114.554 -0.031 0.000 2.907 296 T HA 0.552 4.902 4.350 0.000 0.000 0.292 296 T C 1.276 175.931 174.700 -0.074 0.000 1.043 296 T CA 0.453 62.526 62.100 -0.045 0.000 1.003 296 T CB 1.391 70.233 68.868 -0.043 0.000 1.084 296 T HN 1.223 nan 8.240 nan 0.000 0.483 297 T N 0.314 114.824 114.554 -0.072 0.000 3.067 297 T HA 0.347 4.697 4.350 0.000 0.000 0.261 297 T C 1.623 176.226 174.700 -0.161 0.000 1.110 297 T CA 1.175 63.223 62.100 -0.087 0.000 1.113 297 T CB -0.187 68.648 68.868 -0.056 0.000 0.917 297 T HN 1.499 nan 8.240 nan 0.000 0.499 298 G N 1.047 109.711 108.800 -0.227 0.000 2.316 298 G HA2 -0.177 3.783 3.960 0.000 0.000 0.203 298 G HA3 -0.177 3.783 3.960 0.000 0.000 0.203 298 G C 0.910 175.498 174.900 -0.520 0.000 0.999 298 G CA 0.207 44.960 45.100 -0.578 0.000 0.649 298 G HN 0.510 nan 8.290 nan 0.000 0.489 299 K N 0.343 120.632 120.400 -0.186 0.000 2.474 299 K HA 0.302 4.622 4.320 0.000 0.000 0.202 299 K C 0.715 177.312 176.600 -0.004 0.000 1.248 299 K CA 0.890 57.164 56.287 -0.020 0.000 0.946 299 K CB 0.935 33.457 32.500 0.038 0.000 1.102 299 K HN 0.665 nan 8.250 nan 0.000 0.541 300 E N -0.231 119.955 120.200 -0.024 0.000 2.454 300 E HA 0.534 4.884 4.350 0.000 0.000 0.279 300 E C -1.486 175.109 176.600 -0.009 0.000 1.029 300 E CA -1.140 55.257 56.400 -0.005 0.000 0.831 300 E CB 1.078 30.782 29.700 0.006 0.000 1.405 300 E HN -0.049 nan 8.360 nan 0.000 0.463 301 A N 0.990 123.813 122.820 0.005 0.000 2.477 301 A HA 0.260 4.580 4.320 0.000 0.000 0.246 301 A C 1.140 178.732 177.584 0.013 0.000 1.078 301 A CA -0.284 51.760 52.037 0.011 0.000 0.770 301 A CB 0.462 19.475 19.000 0.022 0.000 1.011 301 A HN 0.484 nan 8.150 nan 0.000 0.494 302 V N 3.300 123.222 119.914 0.014 0.000 2.332 302 V HA -0.268 3.853 4.120 0.000 0.000 0.248 302 V C 2.297 178.413 176.094 0.037 0.000 1.055 302 V CA 2.233 64.543 62.300 0.018 0.000 1.038 302 V CB -0.864 30.971 31.823 0.021 0.000 0.651 302 V HN 0.829 nan 8.190 nan 0.000 0.450 303 L N -0.180 121.077 121.223 0.055 0.000 2.549 303 L HA -0.129 4.211 4.340 0.000 0.000 0.230 303 L C 1.652 178.564 176.870 0.070 0.000 1.162 303 L CA 0.964 55.853 54.840 0.082 0.000 0.834 303 L CB -0.472 41.649 42.059 0.103 0.000 0.947 303 L HN 0.392 nan 8.230 nan 0.000 0.452 304 D N -0.967 119.461 120.400 0.046 0.000 2.379 304 D HA 0.072 4.712 4.640 0.000 0.000 0.208 304 D C 0.594 176.910 176.300 0.026 0.000 1.065 304 D CA 0.237 54.260 54.000 0.038 0.000 0.848 304 D CB 0.632 41.451 40.800 0.031 0.000 0.949 304 D HN -0.006 nan 8.370 nan 0.000 0.509 305 V N 3.140 123.067 119.914 0.021 0.000 2.450 305 V HA 0.001 4.121 4.120 0.000 0.000 0.281 305 V C 0.869 176.966 176.094 0.004 0.000 1.019 305 V CA 0.014 62.319 62.300 0.008 0.000 1.062 305 V CB 0.447 32.270 31.823 -0.001 0.000 0.979 305 V HN 0.019 nan 8.190 nan 0.000 0.477 306 I N 8.554 129.123 120.570 -0.002 0.000 2.363 306 I HA 0.257 4.427 4.170 0.000 0.000 0.292 306 I C -1.729 174.373 176.117 -0.025 0.000 1.075 306 I CA -1.471 59.820 61.300 -0.014 0.000 1.333 306 I CB 0.880 38.874 38.000 -0.010 0.000 1.415 306 I HN 0.456 nan 8.210 nan 0.000 0.502 307 P HA 0.200 nan 4.420 nan 0.000 0.276 307 P C 0.366 177.638 177.300 -0.047 0.000 1.244 307 P CA -0.200 62.871 63.100 -0.049 0.000 0.801 307 P CB 1.271 32.929 31.700 -0.070 0.000 1.006 308 T N -4.052 110.479 114.554 -0.038 0.000 3.016 308 T HA 0.182 4.532 4.350 0.000 0.000 0.271 308 T C 0.003 174.687 174.700 -0.028 0.000 0.968 308 T CA -0.027 62.055 62.100 -0.029 0.000 0.891 308 T CB 0.056 68.914 68.868 -0.017 0.000 1.149 308 T HN 0.372 nan 8.240 nan 0.000 0.524 309 D N 1.099 121.477 120.400 -0.036 0.000 2.896 309 D HA 0.290 4.931 4.640 0.000 0.000 0.241 309 D C 1.292 177.548 176.300 -0.073 0.000 1.188 309 D CA -0.707 53.272 54.000 -0.034 0.000 0.879 309 D CB 2.155 42.950 40.800 -0.008 0.000 1.553 309 D HN 0.282 nan 8.370 nan 0.000 0.515 310 I N 1.052 121.550 120.570 -0.119 0.000 2.567 310 I HA -0.119 4.051 4.170 0.000 0.000 0.257 310 I C 0.616 176.562 176.117 -0.286 0.000 1.184 310 I CA 1.072 62.242 61.300 -0.218 0.000 1.451 310 I CB -0.105 37.718 38.000 -0.295 0.000 1.089 310 I HN 0.249 nan 8.210 nan 0.000 0.441 311 H N 2.309 121.391 119.070 0.020 0.000 2.487 311 H HA 0.248 4.804 4.556 0.001 0.000 0.290 311 H C 0.296 175.597 175.328 -0.044 0.000 1.081 311 H CA -0.299 55.770 56.048 0.034 0.000 1.116 311 H CB -0.072 29.729 29.762 0.066 0.000 1.560 311 H HN 0.625 nan 8.280 nan 0.000 0.548 312 Q N 1.159 120.957 119.800 -0.003 0.000 2.373 312 Q HA 0.226 4.566 4.340 0.000 0.000 0.255 312 Q C -0.396 175.563 176.000 -0.068 0.000 0.980 312 Q CA -0.325 55.463 55.803 -0.025 0.000 0.882 312 Q CB 1.415 30.131 28.738 -0.035 0.000 1.249 312 Q HN 0.198 nan 8.270 nan 0.000 0.438 313 R N 0.682 121.150 120.500 -0.053 0.000 2.549 313 R HA 0.765 5.105 4.340 0.000 0.000 0.267 313 R C -0.962 175.297 176.300 -0.068 0.000 1.045 313 R CA -0.299 55.756 56.100 -0.075 0.000 1.115 313 R CB 1.563 31.826 30.300 -0.061 0.000 1.121 313 R HN 0.785 nan 8.270 nan 0.000 0.543 314 A N 1.899 124.673 122.820 -0.076 0.000 2.517 314 A HA 0.529 4.849 4.320 0.000 0.000 0.297 314 A C -2.706 174.848 177.584 -0.050 0.000 1.050 314 A CA -1.756 50.250 52.037 -0.052 0.000 0.694 314 A CB 1.604 20.575 19.000 -0.049 0.000 1.277 314 A HN 0.383 nan 8.150 nan 0.000 0.400 315 P HA 0.373 nan 4.420 nan 0.000 0.272 315 P C -0.668 176.614 177.300 -0.029 0.000 1.230 315 P CA -0.178 62.909 63.100 -0.021 0.000 0.788 315 P CB 1.010 32.697 31.700 -0.021 0.000 0.949 316 V N 3.210 123.108 119.914 -0.028 0.000 2.711 316 V HA 0.517 4.637 4.120 0.000 0.000 0.304 316 V C -1.469 174.546 176.094 -0.133 0.000 1.097 316 V CA -0.591 61.691 62.300 -0.030 0.000 0.906 316 V CB 1.479 33.346 31.823 0.074 0.000 1.015 316 V HN 0.230 nan 8.190 nan 0.000 0.427 317 I N 7.996 128.458 120.570 -0.180 0.000 2.447 317 I HA 0.755 4.926 4.170 0.000 0.000 0.287 317 I C -0.720 175.319 176.117 -0.131 0.000 1.023 317 I CA -0.349 60.765 61.300 -0.310 0.000 1.083 317 I CB 1.743 39.359 38.000 -0.641 0.000 1.245 317 I HN 0.644 nan 8.210 nan 0.000 0.434 318 L N 4.082 125.288 121.223 -0.028 0.000 2.479 318 L HA 1.158 5.498 4.340 0.000 0.000 0.255 318 L C -0.071 176.853 176.870 0.089 0.000 1.026 318 L CA -0.290 54.583 54.840 0.054 0.000 0.842 318 L CB 1.611 43.738 42.059 0.114 0.000 1.444 318 L HN 0.830 nan 8.230 nan 0.000 0.409 319 G N -0.296 108.548 108.800 0.073 0.000 2.236 319 G HA2 0.141 4.101 3.960 0.000 0.000 0.231 319 G HA3 0.141 4.101 3.960 0.000 0.000 0.231 319 G C -1.036 173.903 174.900 0.066 0.000 1.334 319 G CA -0.366 44.783 45.100 0.083 0.000 1.137 319 G HN 0.917 nan 8.290 nan 0.000 0.482 320 S N 3.092 118.841 115.700 0.082 0.000 2.549 320 S HA 0.355 4.825 4.470 0.000 0.000 0.286 320 S C -0.888 173.757 174.600 0.075 0.000 1.314 320 S CA 0.093 58.337 58.200 0.073 0.000 1.062 320 S CB 1.624 64.877 63.200 0.089 0.000 0.865 320 S HN 0.539 nan 8.310 nan 0.000 0.498 321 P HA -0.116 nan 4.420 nan 0.000 0.217 321 P C 0.571 177.913 177.300 0.069 0.000 1.150 321 P CA 1.108 64.239 63.100 0.052 0.000 0.832 321 P CB 0.094 31.816 31.700 0.037 0.000 0.787 322 D N -0.240 120.211 120.400 0.084 0.000 2.144 322 D HA -0.128 4.512 4.640 0.000 0.000 0.200 322 D C 1.707 178.094 176.300 0.145 0.000 0.978 322 D CA 0.997 55.060 54.000 0.105 0.000 0.833 322 D CB -0.654 40.211 40.800 0.108 0.000 0.961 322 D HN 0.171 nan 8.370 nan 0.000 0.470 323 D N -0.130 120.374 120.400 0.173 0.000 2.149 323 D HA -0.066 4.574 4.640 0.000 0.000 0.201 323 D C 2.202 178.592 176.300 0.150 0.000 0.972 323 D CA 0.421 54.567 54.000 0.243 0.000 0.835 323 D CB 0.156 41.135 40.800 0.299 0.000 0.966 323 D HN 0.085 nan 8.370 nan 0.000 0.476 324 V N 1.354 121.320 119.914 0.087 0.000 2.379 324 V HA -0.155 3.965 4.120 0.000 0.000 0.245 324 V C 2.687 178.822 176.094 0.069 0.000 1.044 324 V CA 0.824 63.145 62.300 0.035 0.000 1.036 324 V CB -0.345 31.488 31.823 0.018 0.000 0.664 324 V HN 0.164 nan 8.190 nan 0.000 0.453 325 L N 0.044 121.309 121.223 0.070 0.000 2.012 325 L HA -0.267 4.073 4.340 0.000 0.000 0.210 325 L C 2.620 179.533 176.870 0.071 0.000 1.073 325 L CA 2.333 57.212 54.840 0.064 0.000 0.748 325 L CB -0.654 41.441 42.059 0.060 0.000 0.891 325 L HN 0.458 nan 8.230 nan 0.000 0.431 326 E N 0.016 120.281 120.200 0.108 0.000 2.118 326 E HA -0.294 4.056 4.350 0.000 0.000 0.195 326 E C 2.143 178.795 176.600 0.087 0.000 0.992 326 E CA 1.407 57.894 56.400 0.145 0.000 0.804 326 E CB -0.150 29.704 29.700 0.258 0.000 0.741 326 E HN 0.388 nan 8.360 nan 0.000 0.458 327 F N 1.123 120.922 119.950 -0.252 0.000 2.102 327 F HA -0.144 4.383 4.527 0.000 0.000 0.298 327 F C 1.856 177.560 175.800 -0.159 0.000 1.105 327 F CA 1.352 59.052 58.000 -0.499 0.000 1.239 327 F CB -0.181 38.367 39.000 -0.753 0.000 0.991 327 F HN 0.000 nan 8.300 nan 0.000 0.474 328 L N 0.133 121.314 121.223 -0.070 0.000 2.042 328 L HA -0.254 4.086 4.340 0.000 0.000 0.210 328 L C 2.465 179.305 176.870 -0.051 0.000 1.076 328 L CA 1.602 56.402 54.840 -0.067 0.000 0.749 328 L CB -0.768 41.305 42.059 0.023 0.000 0.893 328 L HN 0.102 nan 8.230 nan 0.000 0.432 329 K N -0.213 120.170 120.400 -0.028 0.000 1.991 329 K HA -0.183 4.137 4.320 0.000 0.000 0.212 329 K C 2.034 178.622 176.600 -0.020 0.000 1.049 329 K CA 1.644 57.928 56.287 -0.005 0.000 0.932 329 K CB -0.489 32.024 32.500 0.022 0.000 0.717 329 K HN 0.054 nan 8.250 nan 0.000 0.441 330 V N 0.660 120.549 119.914 -0.041 0.000 2.282 330 V HA -0.299 3.821 4.120 0.000 0.000 0.249 330 V C 2.114 178.204 176.094 -0.007 0.000 1.057 330 V CA 1.981 64.275 62.300 -0.009 0.000 1.032 330 V CB -0.579 31.238 31.823 -0.010 0.000 0.645 330 V HN 0.314 nan 8.190 nan 0.000 0.447 331 Y N 1.009 121.085 120.300 -0.373 0.000 2.242 331 Y HA -0.202 4.348 4.550 0.000 0.000 0.291 331 Y C 2.472 178.308 175.900 -0.107 0.000 1.137 331 Y CA 2.028 59.918 58.100 -0.350 0.000 1.181 331 Y CB -0.033 38.076 38.460 -0.584 0.000 0.989 331 Y HN 0.357 nan 8.280 nan 0.000 0.527 332 E N -0.047 120.163 120.200 0.017 0.000 2.358 332 E HA -0.150 4.200 4.350 0.000 0.000 0.195 332 E C 1.935 178.493 176.600 -0.070 0.000 1.010 332 E CA 0.643 57.036 56.400 -0.012 0.000 0.856 332 E CB -0.019 29.706 29.700 0.041 0.000 0.795 332 E HN 0.396 nan 8.360 nan 0.000 0.504 333 K N 0.545 120.906 120.400 -0.065 0.000 2.217 333 K HA -0.107 4.213 4.320 0.000 0.000 0.202 333 K C 0.692 177.132 176.600 -0.266 0.000 1.051 333 K CA 1.010 57.214 56.287 -0.140 0.000 0.952 333 K CB 0.096 32.514 32.500 -0.137 0.000 0.736 333 K HN 0.193 nan 8.250 nan 0.000 0.453 334 H N -0.376 118.569 119.070 -0.208 0.000 2.519 334 H HA 0.255 4.811 4.556 0.000 0.000 0.289 334 H C 0.421 175.586 175.328 -0.271 0.000 1.040 334 H CA 0.459 56.371 56.048 -0.226 0.000 1.165 334 H CB 0.703 30.311 29.762 -0.257 0.000 1.462 334 H HN 0.170 nan 8.280 nan 0.000 0.555 335 S N -1.436 114.167 115.700 -0.162 0.000 2.378 335 S HA -0.246 4.224 4.470 0.000 0.000 0.240 335 S C 0.757 175.214 174.600 -0.239 0.000 1.229 335 S CA 1.237 59.346 58.200 -0.151 0.000 1.607 335 S CB -1.055 62.086 63.200 -0.098 0.000 2.074 335 S HN 0.890 nan 8.310 nan 0.000 0.620 336 A N 0.000 122.508 122.820 -0.520 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486