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 1cs4_1_B DATA FIRST_RESID 878 DATA SEQUENCE YHQSYDCVCV MFASIPDFKE FYTESDVNKE GLECLRLLNE IIADFDDLLS DATA SEQUENCE KPKFSGVEKI KTIGSTYMAA TGLSAIXXXX XXXXXXRQYM HIGTMVEFAY DATA SEQUENCE ALVGKLDAIN KHSFNDFKLR VGINHGPVIA GVIGAQKPQY DIWGNTVNVA DATA SEQUENCE SRMDSTGVLD KIQVTEETSL ILQTLGYTCT CRGIINVKGK GDLKTYFVNT 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 878 Y HA 0.000 nan 4.550 nan 0.000 0.201 878 Y C 0.000 176.053 175.900 0.255 0.000 1.272 878 Y CA 0.000 58.150 58.100 0.083 0.000 1.940 878 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 879 H N 3.057 121.848 119.070 -0.466 0.000 2.523 879 H HA 0.648 5.204 4.556 -0.000 0.000 0.345 879 H C -0.834 174.059 175.328 -0.724 0.000 1.261 879 H CA -0.920 54.887 56.048 -0.402 0.000 1.343 879 H CB 2.023 31.666 29.762 -0.198 0.000 1.650 879 H HN 0.580 nan 8.280 nan 0.000 0.591 880 Q N 0.720 120.431 119.800 -0.147 0.000 2.353 880 Q HA 0.261 4.601 4.340 -0.000 0.000 0.275 880 Q C -1.608 174.403 176.000 0.018 0.000 1.029 880 Q CA -0.567 55.147 55.803 -0.149 0.000 0.848 880 Q CB 2.484 31.164 28.738 -0.098 0.000 1.390 880 Q HN 0.551 nan 8.270 nan 0.000 0.401 881 S N 1.878 117.542 115.700 -0.059 0.000 2.585 881 S HA 0.685 5.155 4.470 -0.000 0.000 0.277 881 S C -1.502 173.038 174.600 -0.099 0.000 1.241 881 S CA -0.078 58.134 58.200 0.021 0.000 1.041 881 S CB 0.455 63.660 63.200 0.009 0.000 0.987 881 S HN 0.465 nan 8.310 nan 0.000 0.512 882 Y N 0.906 121.222 120.300 0.027 0.000 2.576 882 Y HA 0.416 4.966 4.550 -0.000 0.000 0.346 882 Y C 0.807 176.735 175.900 0.046 0.000 1.018 882 Y CA -0.773 57.347 58.100 0.034 0.000 1.050 882 Y CB 1.839 40.319 38.460 0.033 0.000 1.280 882 Y HN 0.625 nan 8.280 nan 0.000 0.474 883 D N -0.054 120.474 120.400 0.214 0.000 2.431 883 D HA 0.069 4.709 4.640 -0.000 0.000 0.227 883 D C -0.319 176.105 176.300 0.206 0.000 1.030 883 D CA 0.933 55.032 54.000 0.165 0.000 0.897 883 D CB 0.837 41.707 40.800 0.118 0.000 1.058 883 D HN 0.302 nan 8.370 nan 0.000 0.500 884 C N 2.205 121.658 119.300 0.254 0.000 3.287 884 C HA 0.451 4.911 4.460 -0.000 0.000 0.260 884 C C -0.771 174.439 174.990 0.367 0.000 1.133 884 C CA -0.439 58.783 59.018 0.341 0.000 1.402 884 C CB -0.862 27.129 27.740 0.418 0.000 1.832 884 C HN -0.171 nan 8.230 nan 0.000 0.509 885 V N 3.438 123.509 119.914 0.261 0.000 2.513 885 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 885 V C 0.352 176.556 176.094 0.184 0.000 1.035 885 V CA -0.500 61.905 62.300 0.176 0.000 0.889 885 V CB 1.586 33.405 31.823 -0.007 0.000 0.988 885 V HN 0.800 nan 8.190 nan 0.000 0.440 886 C N 6.636 126.039 119.300 0.171 0.000 2.246 886 C HA 0.694 5.153 4.460 -0.000 0.000 0.329 886 C C -0.015 174.982 174.990 0.012 0.000 1.221 886 C CA -0.299 58.772 59.018 0.088 0.000 1.697 886 C CB -0.453 27.289 27.740 0.003 0.000 2.312 886 C HN 0.696 nan 8.230 nan 0.000 0.509 887 V N 8.423 128.341 119.914 0.006 0.000 2.472 887 V HA 0.495 4.615 4.120 -0.000 0.000 0.290 887 V C 0.140 176.209 176.094 -0.041 0.000 1.037 887 V CA -0.343 61.924 62.300 -0.056 0.000 0.908 887 V CB 1.509 33.314 31.823 -0.030 0.000 0.985 887 V HN 0.923 nan 8.190 nan 0.000 0.454 888 M N 5.144 124.662 119.600 -0.137 0.000 2.326 888 M HA 0.628 5.108 4.480 -0.000 0.000 0.306 888 M C -2.276 173.897 176.300 -0.211 0.000 1.054 888 M CA -0.383 54.872 55.300 -0.075 0.000 0.922 888 M CB 1.877 34.456 32.600 -0.036 0.000 1.632 888 M HN 0.542 nan 8.290 nan 0.000 0.436 889 F N 3.217 123.169 119.950 0.002 0.000 2.449 889 F HA 0.696 5.222 4.527 -0.000 0.000 0.342 889 F C -0.040 175.774 175.800 0.024 0.000 1.127 889 F CA -0.498 57.510 58.000 0.013 0.000 0.975 889 F CB 2.082 41.078 39.000 -0.006 0.000 1.146 889 F HN 0.664 nan 8.300 nan 0.000 0.444 890 A N 2.899 125.830 122.820 0.185 0.000 2.310 890 A HA 0.746 5.066 4.320 -0.000 0.000 0.304 890 A C -0.596 177.074 177.584 0.143 0.000 1.231 890 A CA -0.444 51.663 52.037 0.117 0.000 0.799 890 A CB 0.800 19.813 19.000 0.022 0.000 1.162 890 A HN 0.607 nan 8.150 nan 0.000 0.486 891 S N 0.958 116.726 115.700 0.113 0.000 2.718 891 S HA 0.710 5.179 4.470 -0.000 0.000 0.300 891 S C -0.130 174.517 174.600 0.077 0.000 1.117 891 S CA -0.404 57.855 58.200 0.099 0.000 1.002 891 S CB 0.948 64.201 63.200 0.089 0.000 1.092 891 S HN 0.572 nan 8.310 nan 0.000 0.542 892 I N 2.306 122.911 120.570 0.059 0.000 2.862 892 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 892 I C -2.166 174.012 176.117 0.102 0.000 1.339 892 I CA -1.760 59.569 61.300 0.048 0.000 1.002 892 I CB 1.350 39.299 38.000 -0.085 0.000 1.618 892 I HN 0.377 nan 8.210 nan 0.000 0.593 893 P HA -0.191 nan 4.420 nan 0.000 0.217 893 P C 0.908 178.307 177.300 0.164 0.000 1.148 893 P CA 1.447 64.621 63.100 0.123 0.000 0.834 893 P CB 0.200 31.960 31.700 0.100 0.000 0.783 894 D N -2.253 118.278 120.400 0.217 0.000 2.348 894 D HA -0.073 4.567 4.640 -0.000 0.000 0.216 894 D C 1.619 178.133 176.300 0.356 0.000 0.970 894 D CA 0.447 54.620 54.000 0.288 0.000 0.889 894 D CB -0.487 40.532 40.800 0.366 0.000 0.912 894 D HN 0.199 nan 8.370 nan 0.000 0.524 895 F N 2.232 122.259 119.950 0.130 0.000 2.095 895 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 895 F C 2.367 178.312 175.800 0.241 0.000 1.104 895 F CA 1.431 59.496 58.000 0.108 0.000 1.232 895 F CB 0.118 39.045 39.000 -0.122 0.000 0.987 895 F HN -0.225 nan 8.300 nan 0.000 0.475 896 K N 0.403 120.922 120.400 0.199 0.000 2.113 896 K HA -0.309 4.011 4.320 -0.000 0.000 0.208 896 K C 2.147 178.803 176.600 0.094 0.000 1.047 896 K CA 2.084 58.447 56.287 0.126 0.000 0.928 896 K CB -0.370 32.203 32.500 0.122 0.000 0.716 896 K HN 0.486 nan 8.250 nan 0.000 0.446 897 E N -0.441 119.827 120.200 0.113 0.000 2.072 897 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 897 E C 1.857 178.506 176.600 0.082 0.000 0.982 897 E CA 0.936 57.395 56.400 0.098 0.000 0.803 897 E CB -0.215 29.556 29.700 0.118 0.000 0.755 897 E HN 0.429 nan 8.360 nan 0.000 0.453 898 F N 0.516 120.439 119.950 -0.045 0.000 2.216 898 F HA -0.146 4.380 4.527 -0.000 0.000 0.300 898 F C 0.684 176.382 175.800 -0.171 0.000 1.085 898 F CA 0.569 58.518 58.000 -0.085 0.000 1.326 898 F CB -0.075 38.921 39.000 -0.008 0.000 1.027 898 F HN 0.020 nan 8.300 nan 0.000 0.497 899 Y N 2.611 122.628 120.300 -0.472 0.000 2.442 899 Y HA 0.314 4.864 4.550 0.000 0.000 0.330 899 Y C -0.075 175.642 175.900 -0.305 0.000 1.129 899 Y CA 0.213 58.035 58.100 -0.463 0.000 1.365 899 Y CB 0.296 38.576 38.460 -0.301 0.000 1.233 899 Y HN 0.117 nan 8.280 nan 0.000 0.529 900 T N 2.733 116.740 114.554 -0.913 0.000 2.923 900 T HA 0.427 4.777 4.350 -0.000 0.000 0.311 900 T C -1.268 173.020 174.700 -0.687 0.000 1.183 900 T CA -1.214 60.509 62.100 -0.628 0.000 1.020 900 T CB 1.674 70.306 68.868 -0.394 0.000 1.165 900 T HN 0.641 nan 8.240 nan 0.000 0.482 901 E N 1.557 121.508 120.200 -0.415 0.000 2.102 901 E HA 0.581 4.931 4.350 -0.000 0.000 0.263 901 E C -0.367 176.130 176.600 -0.172 0.000 0.894 901 E CA -0.701 55.532 56.400 -0.280 0.000 0.746 901 E CB 1.553 31.157 29.700 -0.159 0.000 1.129 901 E HN 0.813 nan 8.360 nan 0.000 0.416 902 S N 1.526 117.133 115.700 -0.156 0.000 2.732 902 S HA 0.318 4.788 4.470 -0.000 0.000 0.293 902 S C 0.212 174.765 174.600 -0.079 0.000 1.159 902 S CA -0.777 57.358 58.200 -0.107 0.000 0.847 902 S CB 1.428 64.560 63.200 -0.113 0.000 1.169 902 S HN 0.246 nan 8.310 nan 0.000 0.501 903 D N 0.496 120.861 120.400 -0.059 0.000 2.234 903 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 903 D C 1.955 178.231 176.300 -0.040 0.000 0.962 903 D CA 0.726 54.701 54.000 -0.042 0.000 0.855 903 D CB -0.264 40.517 40.800 -0.032 0.000 0.951 903 D HN 0.293 nan 8.370 nan 0.000 0.500 904 V N 2.165 122.049 119.914 -0.050 0.000 2.323 904 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 904 V C 1.508 177.575 176.094 -0.045 0.000 1.041 904 V CA 1.638 63.912 62.300 -0.043 0.000 1.025 904 V CB -0.605 31.189 31.823 -0.047 0.000 0.656 904 V HN 0.234 nan 8.190 nan 0.000 0.451 905 N N -0.092 118.566 118.700 -0.070 0.000 2.362 905 N HA -0.026 4.714 4.740 -0.000 0.000 0.211 905 N C 0.342 175.819 175.510 -0.055 0.000 1.170 905 N CA -0.042 52.964 53.050 -0.072 0.000 0.828 905 N CB -0.724 37.685 38.487 -0.130 0.000 1.034 905 N HN 0.485 nan 8.380 nan 0.000 0.475 906 K N 0.228 120.604 120.400 -0.040 0.000 3.148 906 K HA -0.231 4.089 4.320 -0.000 0.000 0.267 906 K C -0.788 175.798 176.600 -0.023 0.000 0.996 906 K CA 0.734 57.008 56.287 -0.021 0.000 0.737 906 K CB -1.593 30.906 32.500 -0.001 0.000 1.308 906 K HN 0.312 nan 8.250 nan 0.000 0.470 907 E N -1.864 118.306 120.200 -0.049 0.000 2.513 907 E HA -0.223 4.127 4.350 -0.000 0.000 0.257 907 E C 0.831 177.396 176.600 -0.058 0.000 1.098 907 E CA 1.713 58.084 56.400 -0.049 0.000 0.752 907 E CB -1.703 27.993 29.700 -0.007 0.000 1.324 907 E HN 0.898 nan 8.360 nan 0.000 0.403 908 G N -1.365 107.349 108.800 -0.143 0.000 2.176 908 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.253 908 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.253 908 G C 0.812 175.744 174.900 0.052 0.000 0.979 908 G CA 0.393 45.372 45.100 -0.202 0.000 0.641 908 G HN 0.459 nan 8.290 nan 0.000 0.530 909 L N 0.741 121.994 121.223 0.051 0.000 2.093 909 L HA 0.197 4.537 4.340 -0.000 0.000 0.208 909 L C 2.450 179.379 176.870 0.098 0.000 1.085 909 L CA 2.717 57.611 54.840 0.090 0.000 0.755 909 L CB -0.193 41.901 42.059 0.058 0.000 0.904 909 L HN 0.232 nan 8.230 nan 0.000 0.435 910 E N -0.793 119.443 120.200 0.059 0.000 2.150 910 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 910 E C 2.321 179.019 176.600 0.163 0.000 0.985 910 E CA 1.379 57.830 56.400 0.085 0.000 0.814 910 E CB -0.687 29.040 29.700 0.045 0.000 0.752 910 E HN 0.590 nan 8.360 nan 0.000 0.466 911 C N 0.515 119.908 119.300 0.155 0.000 2.476 911 C HA 0.003 4.463 4.460 -0.000 0.000 0.278 911 C C 2.779 178.070 174.990 0.501 0.000 1.274 911 C CA 0.113 59.335 59.018 0.339 0.000 1.713 911 C CB -1.088 26.743 27.740 0.152 0.000 2.039 911 C HN 0.366 nan 8.230 nan 0.000 0.484 912 L N 0.603 122.064 121.223 0.395 0.000 2.187 912 L HA -0.170 4.169 4.340 -0.000 0.000 0.213 912 L C 2.872 179.859 176.870 0.195 0.000 1.100 912 L CA 1.306 56.327 54.840 0.301 0.000 0.765 912 L CB -0.730 41.460 42.059 0.219 0.000 0.904 912 L HN 0.412 nan 8.230 nan 0.000 0.437 913 R N 0.352 120.961 120.500 0.181 0.000 2.081 913 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 913 R C 2.308 178.682 176.300 0.125 0.000 1.131 913 R CA 1.360 57.535 56.100 0.124 0.000 0.960 913 R CB -0.176 30.191 30.300 0.112 0.000 0.856 913 R HN 0.207 nan 8.270 nan 0.000 0.436 914 L N 0.904 122.252 121.223 0.209 0.000 2.141 914 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 914 L C 1.977 178.896 176.870 0.083 0.000 1.094 914 L CA 1.347 56.303 54.840 0.193 0.000 0.763 914 L CB -0.451 41.808 42.059 0.333 0.000 0.908 914 L HN 0.231 nan 8.230 nan 0.000 0.437 915 L N -0.172 121.096 121.223 0.076 0.000 2.141 915 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 915 L C 2.169 178.926 176.870 -0.189 0.000 1.094 915 L CA 1.702 56.409 54.840 -0.222 0.000 0.763 915 L CB -0.971 40.881 42.059 -0.345 0.000 0.908 915 L HN 0.438 nan 8.230 nan 0.000 0.437 916 N N -0.603 118.053 118.700 -0.073 0.000 2.188 916 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 916 N C 1.725 177.185 175.510 -0.083 0.000 1.018 916 N CA 1.269 54.281 53.050 -0.063 0.000 0.858 916 N CB 0.021 38.502 38.487 -0.010 0.000 0.989 916 N HN 0.342 nan 8.380 nan 0.000 0.426 917 E N 0.239 120.397 120.200 -0.071 0.000 2.072 917 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 917 E C 2.129 178.631 176.600 -0.163 0.000 0.985 917 E CA 0.639 56.992 56.400 -0.078 0.000 0.801 917 E CB -0.192 29.487 29.700 -0.035 0.000 0.750 917 E HN 0.517 nan 8.360 nan 0.000 0.452 918 I N 1.089 121.500 120.570 -0.264 0.000 2.142 918 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 918 I C 2.225 177.889 176.117 -0.756 0.000 1.078 918 I CA 0.732 61.715 61.300 -0.529 0.000 1.343 918 I CB -0.220 37.421 38.000 -0.598 0.000 1.046 918 I HN 0.061 nan 8.210 nan 0.000 0.405 919 I N 1.097 121.369 120.570 -0.496 0.000 2.361 919 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 919 I C 2.799 178.864 176.117 -0.087 0.000 1.133 919 I CA 1.561 62.696 61.300 -0.275 0.000 1.413 919 I CB -1.736 36.201 38.000 -0.105 0.000 1.073 919 I HN 0.183 nan 8.210 nan 0.000 0.424 920 A N 0.605 123.368 122.820 -0.095 0.000 1.873 920 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 920 A C 2.017 179.610 177.584 0.015 0.000 1.186 920 A CA 1.702 53.732 52.037 -0.013 0.000 0.616 920 A CB -0.588 18.399 19.000 -0.021 0.000 0.823 920 A HN 0.308 nan 8.150 nan 0.000 0.442 921 D N -0.812 119.569 120.400 -0.031 0.000 2.178 921 D HA -0.109 4.530 4.640 -0.000 0.000 0.201 921 D C 1.572 177.972 176.300 0.167 0.000 0.980 921 D CA 0.950 54.977 54.000 0.044 0.000 0.842 921 D CB -0.292 40.523 40.800 0.024 0.000 0.948 921 D HN 0.390 nan 8.370 nan 0.000 0.472 922 F N 1.383 121.252 119.950 -0.136 0.000 2.098 922 F HA -0.074 4.453 4.527 -0.000 0.000 0.294 922 F C 2.194 177.938 175.800 -0.094 0.000 1.107 922 F CA 0.556 58.389 58.000 -0.280 0.000 1.234 922 F CB -1.000 37.666 39.000 -0.557 0.000 1.002 922 F HN -0.102 nan 8.300 nan 0.000 0.472 923 D N 0.342 120.903 120.400 0.269 0.000 2.158 923 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 923 D C 1.538 177.952 176.300 0.191 0.000 0.995 923 D CA 1.652 55.812 54.000 0.267 0.000 0.846 923 D CB -0.529 40.391 40.800 0.200 0.000 0.941 923 D HN 0.428 nan 8.370 nan 0.000 0.456 924 D N -0.421 120.065 120.400 0.143 0.000 2.363 924 D HA -0.069 4.571 4.640 -0.000 0.000 0.226 924 D C 1.875 178.266 176.300 0.153 0.000 1.020 924 D CA 0.093 54.167 54.000 0.125 0.000 0.892 924 D CB -0.621 40.231 40.800 0.087 0.000 0.900 924 D HN 0.232 nan 8.370 nan 0.000 0.531 925 L N -0.164 121.166 121.223 0.178 0.000 2.291 925 L HA 0.027 4.367 4.340 -0.000 0.000 0.214 925 L C 2.092 179.195 176.870 0.388 0.000 1.120 925 L CA 0.404 55.398 54.840 0.256 0.000 0.799 925 L CB -0.212 41.909 42.059 0.103 0.000 0.925 925 L HN 0.112 nan 8.230 nan 0.000 0.446 926 L N -1.310 120.091 121.223 0.297 0.000 2.275 926 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 926 L C 2.322 179.306 176.870 0.190 0.000 1.119 926 L CA 0.634 55.616 54.840 0.236 0.000 0.790 926 L CB -0.425 41.725 42.059 0.152 0.000 0.919 926 L HN 0.139 nan 8.230 nan 0.000 0.443 927 S N -1.305 114.495 115.700 0.167 0.000 2.527 927 S HA 0.034 4.504 4.470 -0.000 0.000 0.222 927 S C 0.720 175.387 174.600 0.111 0.000 0.985 927 S CA 0.317 58.585 58.200 0.114 0.000 0.921 927 S CB 0.001 63.254 63.200 0.087 0.000 0.772 927 S HN 0.197 nan 8.310 nan 0.000 0.529 928 K N 2.170 122.670 120.400 0.166 0.000 2.368 928 K HA 0.148 4.468 4.320 -0.000 0.000 0.282 928 K C -2.029 174.590 176.600 0.031 0.000 1.035 928 K CA -1.823 54.521 56.287 0.094 0.000 0.973 928 K CB 0.255 32.829 32.500 0.123 0.000 0.957 928 K HN -0.051 nan 8.250 nan 0.000 0.474 929 P HA -0.245 nan 4.420 nan 0.000 0.216 929 P C 0.908 178.154 177.300 -0.089 0.000 1.153 929 P CA 1.732 64.809 63.100 -0.038 0.000 0.858 929 P CB 0.164 31.838 31.700 -0.043 0.000 0.789 930 K N -1.816 118.447 120.400 -0.228 0.000 2.360 930 K HA -0.080 4.239 4.320 -0.000 0.000 0.201 930 K C 0.536 176.929 176.600 -0.345 0.000 1.046 930 K CA 1.330 57.401 56.287 -0.359 0.000 0.945 930 K CB -0.701 31.456 32.500 -0.572 0.000 0.750 930 K HN 0.108 nan 8.250 nan 0.000 0.464 931 F N 1.385 121.372 119.950 0.061 0.000 2.708 931 F HA 0.317 4.844 4.527 -0.000 0.000 0.300 931 F C 1.201 176.992 175.800 -0.015 0.000 1.118 931 F CA -1.063 56.962 58.000 0.042 0.000 1.307 931 F CB 0.422 39.498 39.000 0.126 0.000 0.986 931 F HN -0.075 nan 8.300 nan 0.000 0.522 932 S N 0.268 116.039 115.700 0.119 0.000 2.400 932 S HA -0.172 4.298 4.470 -0.000 0.000 0.232 932 S C 2.382 177.001 174.600 0.030 0.000 1.025 932 S CA 1.501 59.736 58.200 0.058 0.000 0.993 932 S CB -0.519 62.699 63.200 0.029 0.000 0.808 932 S HN 0.539 nan 8.310 nan 0.000 0.478 933 G N 0.794 109.618 108.800 0.039 0.000 2.920 933 G HA2 0.215 4.175 3.960 -0.000 0.000 0.208 933 G HA3 0.215 4.175 3.960 -0.000 0.000 0.208 933 G C 0.257 175.130 174.900 -0.045 0.000 1.159 933 G CA -0.133 44.970 45.100 0.006 0.000 0.784 933 G HN 0.346 nan 8.290 nan 0.000 0.535 934 V N 1.406 121.265 119.914 -0.093 0.000 2.461 934 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 934 V C -0.414 175.549 176.094 -0.219 0.000 1.047 934 V CA -0.622 61.522 62.300 -0.260 0.000 0.955 934 V CB 1.536 32.987 31.823 -0.619 0.000 0.988 934 V HN 0.096 nan 8.190 nan 0.000 0.471 935 E N 3.891 123.968 120.200 -0.205 0.000 2.129 935 E HA 0.276 4.626 4.350 -0.000 0.000 0.268 935 E C -0.312 176.186 176.600 -0.171 0.000 0.900 935 E CA -0.621 55.687 56.400 -0.155 0.000 0.755 935 E CB 1.913 31.542 29.700 -0.118 0.000 1.117 935 E HN 0.589 nan 8.360 nan 0.000 0.410 936 K N 4.245 124.561 120.400 -0.140 0.000 2.368 936 K HA 0.114 4.434 4.320 -0.000 0.000 0.282 936 K C 0.651 177.141 176.600 -0.183 0.000 1.035 936 K CA -0.319 55.863 56.287 -0.175 0.000 0.973 936 K CB 0.519 32.942 32.500 -0.130 0.000 0.957 936 K HN 0.324 nan 8.250 nan 0.000 0.474 937 I N 2.980 123.400 120.570 -0.251 0.000 2.729 937 I HA 0.027 4.197 4.170 -0.000 0.000 0.256 937 I C 0.452 176.435 176.117 -0.222 0.000 1.115 937 I CA 0.980 62.152 61.300 -0.213 0.000 1.446 937 I CB -0.938 36.892 38.000 -0.282 0.000 1.176 937 I HN 0.794 nan 8.210 nan 0.000 0.446 938 K N 0.478 120.697 120.400 -0.301 0.000 2.999 938 K HA 0.253 4.573 4.320 -0.000 0.000 0.295 938 K C -1.056 175.356 176.600 -0.313 0.000 1.082 938 K CA -0.729 55.405 56.287 -0.255 0.000 0.816 938 K CB 0.924 33.317 32.500 -0.179 0.000 1.492 938 K HN -0.041 nan 8.250 nan 0.000 0.362 939 T N -0.527 113.897 114.554 -0.216 0.000 2.797 939 T HA 0.640 4.990 4.350 -0.000 0.000 0.279 939 T C -0.119 174.530 174.700 -0.084 0.000 0.991 939 T CA -0.793 61.210 62.100 -0.163 0.000 0.979 939 T CB 0.494 69.292 68.868 -0.116 0.000 0.943 939 T HN 0.482 nan 8.240 nan 0.000 0.444 940 I N 3.491 124.041 120.570 -0.035 0.000 2.412 940 I HA 0.521 4.691 4.170 -0.000 0.000 0.279 940 I C 1.349 177.462 176.117 -0.007 0.000 1.063 940 I CA -0.205 61.093 61.300 -0.002 0.000 1.193 940 I CB 0.238 38.272 38.000 0.057 0.000 1.370 940 I HN 1.150 nan 8.210 nan 0.000 0.479 941 G N 4.995 113.775 108.800 -0.033 0.000 2.601 941 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.306 941 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.306 941 G C 0.733 175.578 174.900 -0.092 0.000 1.172 941 G CA 0.588 45.659 45.100 -0.048 0.000 0.966 941 G HN 0.697 nan 8.290 nan 0.000 0.542 942 S N -0.341 115.305 115.700 -0.090 0.000 2.568 942 S HA 0.518 4.988 4.470 -0.000 0.000 0.232 942 S C 0.516 175.086 174.600 -0.049 0.000 0.975 942 S CA 1.034 59.124 58.200 -0.184 0.000 0.949 942 S CB 0.668 63.675 63.200 -0.321 0.000 0.829 942 S HN 0.862 nan 8.310 nan 0.000 0.479 943 T N 2.379 116.950 114.554 0.028 0.000 2.837 943 T HA 0.407 4.757 4.350 -0.000 0.000 0.285 943 T C -1.303 173.486 174.700 0.147 0.000 0.984 943 T CA -0.199 61.970 62.100 0.114 0.000 1.049 943 T CB 0.685 69.640 68.868 0.144 0.000 0.947 943 T HN 0.374 nan 8.240 nan 0.000 0.472 944 Y N 3.379 123.712 120.300 0.055 0.000 2.331 944 Y HA 0.585 5.135 4.550 -0.000 0.000 0.338 944 Y C -0.180 175.676 175.900 -0.074 0.000 0.992 944 Y CA -0.978 57.141 58.100 0.032 0.000 1.121 944 Y CB 1.167 39.704 38.460 0.128 0.000 1.184 944 Y HN 0.548 nan 8.280 nan 0.000 0.469 945 M N 6.026 125.439 119.600 -0.312 0.000 2.294 945 M HA 0.814 5.294 4.480 -0.000 0.000 0.335 945 M C -1.668 174.387 176.300 -0.409 0.000 1.079 945 M CA -0.338 54.669 55.300 -0.488 0.000 0.982 945 M CB 1.062 33.283 32.600 -0.632 0.000 1.651 945 M HN 0.779 nan 8.290 nan 0.000 0.437 946 A N 3.463 126.087 122.820 -0.327 0.000 2.593 946 A HA 1.038 5.358 4.320 -0.000 0.000 0.290 946 A C -1.877 175.556 177.584 -0.252 0.000 1.126 946 A CA -0.404 51.486 52.037 -0.245 0.000 0.695 946 A CB 1.666 20.591 19.000 -0.126 0.000 1.290 946 A HN 1.144 nan 8.150 nan 0.000 0.414 947 A N -0.334 122.351 122.820 -0.225 0.000 2.594 947 A HA 0.920 5.240 4.320 -0.000 0.000 0.295 947 A C -0.373 177.125 177.584 -0.142 0.000 1.071 947 A CA 0.168 52.101 52.037 -0.173 0.000 0.685 947 A CB 1.196 20.090 19.000 -0.176 0.000 1.285 947 A HN 2.225 nan 8.150 nan 0.000 0.405 948 T N -2.161 112.357 114.554 -0.061 0.000 2.916 948 T HA 0.710 5.060 4.350 -0.000 0.000 0.292 948 T C 0.775 175.512 174.700 0.061 0.000 1.064 948 T CA 0.108 62.210 62.100 0.004 0.000 1.011 948 T CB 1.434 70.351 68.868 0.082 0.000 1.152 948 T HN 2.613 nan 8.240 nan 0.000 0.510 949 G N 0.282 109.060 108.800 -0.037 0.000 2.157 949 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 949 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 949 G C 0.557 175.386 174.900 -0.118 0.000 0.979 949 G CA 0.237 45.208 45.100 -0.214 0.000 0.650 949 G HN 0.801 nan 8.290 nan 0.000 0.529 950 L N 0.453 121.597 121.223 -0.131 0.000 2.509 950 L HA 0.145 4.485 4.340 -0.000 0.000 0.222 950 L C 2.453 179.345 176.870 0.037 0.000 1.123 950 L CA 1.141 55.870 54.840 -0.185 0.000 0.856 950 L CB 0.085 42.021 42.059 -0.206 0.000 0.985 950 L HN 0.260 nan 8.230 nan 0.000 0.456 951 S N -0.190 115.516 115.700 0.011 0.000 2.528 951 S HA 0.181 4.651 4.470 -0.000 0.000 0.219 951 S C 1.178 175.808 174.600 0.049 0.000 0.985 951 S CA 0.332 58.548 58.200 0.026 0.000 0.914 951 S CB 0.103 63.297 63.200 -0.010 0.000 0.776 951 S HN 0.400 nan 8.310 nan 0.000 0.526 952 A N 1.485 124.342 122.820 0.063 0.000 2.372 952 A HA 0.613 4.933 4.320 -0.000 0.000 0.271 952 A C 0.617 178.241 177.584 0.067 0.000 1.470 952 A CA -0.386 51.675 52.037 0.039 0.000 0.827 952 A CB -0.206 18.779 19.000 -0.025 0.000 1.405 952 A HN 0.158 nan 8.150 nan 0.000 0.536 965 Q N -0.523 119.228 119.800 -0.082 0.000 2.167 965 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 965 Q C 0.305 176.204 176.000 -0.168 0.000 0.970 965 Q CA 1.662 57.330 55.803 -0.224 0.000 0.855 965 Q CB 0.234 28.680 28.738 -0.487 0.000 0.911 965 Q HN 0.464 nan 8.270 nan 0.000 0.438 966 Y N -1.004 119.352 120.300 0.092 0.000 2.641 966 Y HA 0.133 4.682 4.550 -0.000 0.000 0.248 966 Y C 1.661 177.540 175.900 -0.035 0.000 1.170 966 Y CA -0.599 57.509 58.100 0.013 0.000 1.201 966 Y CB 0.337 38.756 38.460 -0.068 0.000 1.232 966 Y HN 0.146 nan 8.280 nan 0.000 0.537 967 M N -0.087 119.633 119.600 0.200 0.000 2.374 967 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 967 M C 1.950 178.328 176.300 0.129 0.000 1.067 967 M CA 1.768 57.154 55.300 0.143 0.000 1.103 967 M CB -0.527 32.148 32.600 0.125 0.000 1.402 967 M HN 0.309 nan 8.290 nan 0.000 0.444 968 H N 0.716 119.834 119.070 0.081 0.000 2.491 968 H HA -0.001 4.555 4.556 -0.000 0.000 0.290 968 H C 1.778 177.129 175.328 0.039 0.000 1.050 968 H CA 1.465 57.548 56.048 0.059 0.000 1.309 968 H CB -1.006 28.783 29.762 0.046 0.000 1.392 968 H HN 0.545 nan 8.280 nan 0.000 0.554 969 I N 1.089 121.385 120.570 -0.456 0.000 2.353 969 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 969 I C 2.814 178.838 176.117 -0.154 0.000 1.119 969 I CA 1.088 62.174 61.300 -0.357 0.000 1.417 969 I CB -0.330 37.378 38.000 -0.487 0.000 1.078 969 I HN 0.358 nan 8.210 nan 0.000 0.421 970 G N -0.043 108.731 108.800 -0.044 0.000 2.464 970 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 970 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 970 G C 1.627 176.616 174.900 0.148 0.000 1.138 970 G CA 0.849 46.004 45.100 0.092 0.000 0.793 970 G HN 0.235 nan 8.290 nan 0.000 0.539 971 T N 1.017 115.656 114.554 0.141 0.000 2.867 971 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 971 T C 2.280 177.106 174.700 0.210 0.000 1.057 971 T CA 1.367 63.598 62.100 0.218 0.000 1.136 971 T CB -0.140 68.853 68.868 0.208 0.000 0.874 971 T HN 0.224 nan 8.240 nan 0.000 0.466 972 M N 1.019 120.666 119.600 0.079 0.000 2.117 972 M HA -0.024 4.456 4.480 -0.000 0.000 0.262 972 M C 2.060 178.375 176.300 0.025 0.000 1.065 972 M CA 1.315 56.630 55.300 0.025 0.000 1.114 972 M CB -0.501 32.075 32.600 -0.040 0.000 1.361 972 M HN 0.034 nan 8.290 nan 0.000 0.408 973 V N 0.258 120.148 119.914 -0.041 0.000 2.427 973 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 973 V C 2.354 178.446 176.094 -0.005 0.000 1.051 973 V CA 1.693 63.905 62.300 -0.147 0.000 1.048 973 V CB -0.823 30.796 31.823 -0.339 0.000 0.666 973 V HN 0.439 nan 8.190 nan 0.000 0.456 974 E N -0.662 119.683 120.200 0.241 0.000 2.204 974 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 974 E C 1.946 178.767 176.600 0.367 0.000 0.989 974 E CA 1.081 57.742 56.400 0.435 0.000 0.824 974 E CB -0.233 29.754 29.700 0.478 0.000 0.756 974 E HN 0.654 nan 8.360 nan 0.000 0.477 975 F N 1.255 121.193 119.950 -0.020 0.000 2.259 975 F HA -0.019 4.508 4.527 0.000 0.000 0.298 975 F C 2.172 177.749 175.800 -0.370 0.000 1.088 975 F CA 1.052 58.761 58.000 -0.484 0.000 1.358 975 F CB -0.132 38.506 39.000 -0.604 0.000 1.040 975 F HN -0.044 nan 8.300 nan 0.000 0.505 976 A N -0.619 122.056 122.820 -0.241 0.000 1.930 976 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 976 A C 2.065 179.427 177.584 -0.370 0.000 1.175 976 A CA 1.590 53.402 52.037 -0.375 0.000 0.627 976 A CB -1.505 17.291 19.000 -0.341 0.000 0.815 976 A HN 0.545 nan 8.150 nan 0.000 0.443 977 Y N -0.139 120.075 120.300 -0.143 0.000 2.181 977 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 977 Y C 2.946 178.752 175.900 -0.157 0.000 1.146 977 Y CA 0.849 58.890 58.100 -0.098 0.000 1.164 977 Y CB -0.239 38.221 38.460 0.000 0.000 0.982 977 Y HN 0.364 nan 8.280 nan 0.000 0.515 978 A N 0.350 123.139 122.820 -0.051 0.000 1.908 978 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 978 A C 2.183 179.554 177.584 -0.355 0.000 1.181 978 A CA 1.630 53.576 52.037 -0.152 0.000 0.627 978 A CB -1.097 17.809 19.000 -0.156 0.000 0.818 978 A HN 0.483 nan 8.150 nan 0.000 0.445 979 L N -0.515 120.308 121.223 -0.668 0.000 2.042 979 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 979 L C 2.518 179.111 176.870 -0.461 0.000 1.076 979 L CA 1.220 55.515 54.840 -0.908 0.000 0.749 979 L CB -0.759 40.519 42.059 -1.302 0.000 0.893 979 L HN 0.252 nan 8.230 nan 0.000 0.432 980 V N 0.412 120.161 119.914 -0.274 0.000 2.392 980 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 980 V C 2.581 178.656 176.094 -0.032 0.000 1.059 980 V CA 2.057 64.299 62.300 -0.096 0.000 1.051 980 V CB -1.166 30.641 31.823 -0.025 0.000 0.658 980 V HN 0.593 nan 8.190 nan 0.000 0.455 981 G N -0.815 107.961 108.800 -0.041 0.000 2.448 981 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 981 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 981 G C 1.661 176.569 174.900 0.013 0.000 1.135 981 G CA 0.284 45.381 45.100 -0.005 0.000 0.784 981 G HN 0.342 nan 8.290 nan 0.000 0.543 982 K N -0.191 120.214 120.400 0.007 0.000 2.116 982 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 982 K C 2.281 178.979 176.600 0.164 0.000 1.052 982 K CA 0.301 56.647 56.287 0.098 0.000 0.952 982 K CB -0.488 32.111 32.500 0.165 0.000 0.729 982 K HN 0.326 nan 8.250 nan 0.000 0.446 983 L N 1.896 123.237 121.223 0.197 0.000 2.156 983 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 983 L C 1.321 178.261 176.870 0.116 0.000 1.095 983 L CA 1.770 56.727 54.840 0.194 0.000 0.770 983 L CB -0.382 41.814 42.059 0.228 0.000 0.914 983 L HN 0.036 nan 8.230 nan 0.000 0.439 984 D N -0.363 120.079 120.400 0.070 0.000 2.144 984 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 984 D C 2.210 178.517 176.300 0.012 0.000 0.978 984 D CA 1.312 55.330 54.000 0.030 0.000 0.833 984 D CB -0.017 40.791 40.800 0.012 0.000 0.961 984 D HN 0.431 nan 8.370 nan 0.000 0.470 985 A N 1.001 123.844 122.820 0.039 0.000 1.902 985 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 985 A C 2.183 179.826 177.584 0.098 0.000 1.181 985 A CA 0.757 52.829 52.037 0.058 0.000 0.623 985 A CB -0.449 18.603 19.000 0.087 0.000 0.818 985 A HN 0.119 nan 8.150 nan 0.000 0.443 986 I N 0.705 121.329 120.570 0.090 0.000 2.226 986 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 986 I C 1.877 178.021 176.117 0.044 0.000 1.100 986 I CA 1.300 62.654 61.300 0.091 0.000 1.374 986 I CB -1.481 36.569 38.000 0.084 0.000 1.057 986 I HN 0.335 nan 8.210 nan 0.000 0.413 987 N N 1.098 119.805 118.700 0.011 0.000 2.166 987 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 987 N C 1.834 177.234 175.510 -0.184 0.000 1.019 987 N CA 1.080 54.083 53.050 -0.079 0.000 0.856 987 N CB -0.331 38.114 38.487 -0.070 0.000 0.993 987 N HN 0.392 nan 8.380 nan 0.000 0.426 988 K N 0.058 120.333 120.400 -0.208 0.000 2.147 988 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 988 K C 1.263 177.498 176.600 -0.610 0.000 1.049 988 K CA 1.335 57.393 56.287 -0.382 0.000 0.936 988 K CB 0.013 32.289 32.500 -0.372 0.000 0.722 988 K HN 0.359 nan 8.250 nan 0.000 0.446 989 H N -1.691 117.207 119.070 -0.286 0.000 2.520 989 H HA 0.062 4.618 4.556 -0.000 0.000 0.279 989 H C 1.549 176.689 175.328 -0.313 0.000 0.990 989 H CA 1.086 56.953 56.048 -0.301 0.000 1.288 989 H CB 0.650 30.336 29.762 -0.127 0.000 1.446 989 H HN 0.207 nan 8.280 nan 0.000 0.538 990 S N -0.234 115.400 115.700 -0.110 0.000 2.568 990 S HA 0.044 4.514 4.470 -0.000 0.000 0.232 990 S C 0.000 174.682 174.600 0.137 0.000 0.975 990 S CA -0.605 57.633 58.200 0.064 0.000 0.949 990 S CB -0.783 62.467 63.200 0.083 0.000 0.829 990 S HN 0.345 nan 8.310 nan 0.000 0.479 991 F N 0.739 120.662 119.950 -0.045 0.000 3.090 991 F HA -0.200 4.327 4.527 -0.000 0.000 0.282 991 F C 0.650 176.366 175.800 -0.139 0.000 0.923 991 F CA 0.458 58.413 58.000 -0.074 0.000 0.977 991 F CB -2.348 36.628 39.000 -0.039 0.000 0.954 991 F HN 0.398 nan 8.300 nan 0.000 0.695 992 N N 0.164 118.779 118.700 -0.142 0.000 2.906 992 N HA 0.419 5.158 4.740 -0.000 0.000 0.327 992 N C -0.471 174.840 175.510 -0.332 0.000 1.344 992 N CA -0.315 52.516 53.050 -0.365 0.000 0.823 992 N CB 1.585 39.576 38.487 -0.827 0.000 1.351 992 N HN 0.110 nan 8.380 nan 0.000 0.604 993 D N -0.150 119.985 120.400 -0.442 0.000 2.997 993 D HA 0.251 4.891 4.640 -0.000 0.000 0.362 993 D C -1.102 175.110 176.300 -0.147 0.000 1.298 993 D CA -0.295 53.575 54.000 -0.218 0.000 0.756 993 D CB -0.462 40.265 40.800 -0.122 0.000 1.216 993 D HN 0.169 nan 8.370 nan 0.000 0.496 994 F N 1.256 121.200 119.950 -0.010 0.000 2.471 994 F HA 0.377 4.905 4.527 0.000 0.000 0.353 994 F C 1.156 176.969 175.800 0.023 0.000 1.113 994 F CA 0.013 58.022 58.000 0.015 0.000 1.262 994 F CB 0.738 39.748 39.000 0.018 0.000 1.146 994 F HN -0.212 nan 8.300 nan 0.000 0.578 995 K N 2.322 122.872 120.400 0.251 0.000 2.375 995 K HA 0.579 4.899 4.320 -0.000 0.000 0.249 995 K C -1.442 175.227 176.600 0.115 0.000 0.942 995 K CA -1.092 55.277 56.287 0.137 0.000 0.806 995 K CB 2.570 35.123 32.500 0.088 0.000 1.227 995 K HN 0.344 nan 8.250 nan 0.000 0.430 996 L N 1.857 123.121 121.223 0.068 0.000 2.357 996 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 996 L C -0.481 176.404 176.870 0.024 0.000 1.080 996 L CA -0.030 54.834 54.840 0.040 0.000 0.803 996 L CB 1.014 43.063 42.059 -0.016 0.000 1.174 996 L HN 0.523 nan 8.230 nan 0.000 0.443 997 R N 3.461 123.982 120.500 0.034 0.000 2.435 997 R HA 0.626 4.965 4.340 -0.000 0.000 0.308 997 R C -1.915 174.411 176.300 0.043 0.000 0.975 997 R CA -0.528 55.595 56.100 0.039 0.000 0.867 997 R CB 1.220 31.553 30.300 0.056 0.000 1.171 997 R HN 0.507 nan 8.270 nan 0.000 0.470 998 V N 2.639 122.570 119.914 0.028 0.000 2.630 998 V HA 0.753 4.873 4.120 -0.000 0.000 0.305 998 V C 0.416 176.547 176.094 0.062 0.000 1.046 998 V CA -0.690 61.627 62.300 0.029 0.000 0.934 998 V CB 1.900 33.698 31.823 -0.042 0.000 1.003 998 V HN 0.891 nan 8.190 nan 0.000 0.451 999 G N 3.655 112.505 108.800 0.084 0.000 2.707 999 G HA2 0.773 4.733 3.960 -0.000 0.000 0.299 999 G HA3 0.773 4.733 3.960 -0.000 0.000 0.299 999 G C -1.338 173.620 174.900 0.097 0.000 1.442 999 G CA -0.394 44.759 45.100 0.087 0.000 1.009 999 G HN 0.552 nan 8.290 nan 0.000 0.515 1000 I N 1.460 122.063 120.570 0.055 0.000 2.730 1000 I HA 0.522 4.691 4.170 -0.000 0.000 0.298 1000 I C -0.723 175.421 176.117 0.045 0.000 1.089 1000 I CA -1.011 60.314 61.300 0.042 0.000 1.041 1000 I CB 2.929 40.921 38.000 -0.014 0.000 1.235 1000 I HN 0.511 nan 8.210 nan 0.000 0.423 1001 N N 2.709 121.445 118.700 0.061 0.000 2.927 1001 N HA 0.509 5.249 4.740 -0.000 0.000 0.248 1001 N C -1.672 173.902 175.510 0.106 0.000 1.443 1001 N CA -0.570 52.517 53.050 0.062 0.000 0.870 1001 N CB 1.724 40.225 38.487 0.023 0.000 1.444 1001 N HN 0.707 nan 8.380 nan 0.000 0.519 1002 H N -0.724 118.332 119.070 -0.023 0.000 3.016 1002 H HA 0.816 5.372 4.556 -0.000 0.000 0.362 1002 H C -0.447 174.890 175.328 0.015 0.000 1.233 1002 H CA -0.337 55.707 56.048 -0.007 0.000 1.124 1002 H CB 1.351 31.092 29.762 -0.036 0.000 1.850 1002 H HN 0.878 nan 8.280 nan 0.000 0.549 1003 G N 0.484 109.281 108.800 -0.005 0.000 2.345 1003 G HA2 0.189 4.149 3.960 -0.000 0.000 0.285 1003 G HA3 0.189 4.149 3.960 -0.000 0.000 0.285 1003 G C -3.394 171.551 174.900 0.075 0.000 1.297 1003 G CA -0.710 44.370 45.100 -0.033 0.000 0.875 1003 G HN 0.591 nan 8.290 nan 0.000 0.506 1004 P HA 0.525 nan 4.420 nan 0.000 0.278 1004 P C -0.045 177.310 177.300 0.092 0.000 1.238 1004 P CA -0.022 63.139 63.100 0.103 0.000 0.794 1004 P CB 1.725 33.476 31.700 0.085 0.000 0.955 1005 V N 0.242 120.230 119.914 0.123 0.000 3.103 1005 V HA 0.643 4.763 4.120 -0.000 0.000 0.311 1005 V C -1.084 175.101 176.094 0.152 0.000 1.322 1005 V CA -1.005 61.354 62.300 0.098 0.000 1.063 1005 V CB 2.276 34.108 31.823 0.015 0.000 1.090 1005 V HN 0.260 nan 8.190 nan 0.000 0.462 1006 I N 1.484 122.141 120.570 0.145 0.000 2.466 1006 I HA 0.805 4.975 4.170 -0.000 0.000 0.289 1006 I C 0.141 176.338 176.117 0.133 0.000 1.026 1006 I CA -0.381 61.021 61.300 0.170 0.000 1.078 1006 I CB 1.298 39.389 38.000 0.151 0.000 1.249 1006 I HN 1.135 nan 8.210 nan 0.000 0.429 1007 A N 4.156 127.032 122.820 0.093 0.000 2.340 1007 A HA 1.012 5.332 4.320 -0.000 0.000 0.331 1007 A C 0.121 177.644 177.584 -0.101 0.000 1.140 1007 A CA 0.012 51.979 52.037 -0.117 0.000 0.801 1007 A CB 1.814 20.772 19.000 -0.069 0.000 1.234 1007 A HN 1.021 nan 8.150 nan 0.000 0.469 1008 G N -0.761 107.873 108.800 -0.278 0.000 2.367 1008 G HA2 0.501 4.461 3.960 -0.000 0.000 0.272 1008 G HA3 0.501 4.461 3.960 -0.000 0.000 0.272 1008 G C -1.392 173.524 174.900 0.027 0.000 1.271 1008 G CA 0.137 45.197 45.100 -0.066 0.000 0.893 1008 G HN 1.301 nan 8.290 nan 0.000 0.485 1009 V N 0.445 120.453 119.914 0.157 0.000 3.019 1009 V HA 0.883 5.002 4.120 -0.000 0.000 0.317 1009 V C -0.100 176.137 176.094 0.239 0.000 1.094 1009 V CA -0.764 61.672 62.300 0.227 0.000 1.000 1009 V CB 1.863 33.816 31.823 0.218 0.000 1.060 1009 V HN 0.915 nan 8.190 nan 0.000 0.443 1010 I N 0.564 121.266 120.570 0.220 0.000 2.775 1010 I HA 0.712 4.882 4.170 -0.000 0.000 0.295 1010 I C -0.083 176.099 176.117 0.108 0.000 1.287 1010 I CA 0.387 61.761 61.300 0.123 0.000 1.029 1010 I CB 1.930 39.938 38.000 0.013 0.000 1.282 1010 I HN 1.051 nan 8.210 nan 0.000 0.426 1011 G N 3.832 112.670 108.800 0.064 0.000 2.730 1011 G HA2 0.041 4.001 3.960 -0.000 0.000 0.686 1011 G HA3 0.041 4.001 3.960 -0.000 0.000 0.686 1011 G C 0.136 175.068 174.900 0.054 0.000 1.343 1011 G CA -0.082 45.050 45.100 0.052 0.000 0.826 1011 G HN 1.337 nan 8.290 nan 0.000 0.582 1012 A N -0.304 122.540 122.820 0.040 0.000 2.095 1012 A HA 0.237 4.557 4.320 -0.000 0.000 0.212 1012 A C 2.080 179.687 177.584 0.038 0.000 1.162 1012 A CA 1.887 53.946 52.037 0.037 0.000 0.753 1012 A CB -0.163 18.852 19.000 0.025 0.000 0.840 1012 A HN 0.899 nan 8.150 nan 0.000 0.468 1013 Q N 0.136 119.959 119.800 0.039 0.000 1.917 1013 Q HA -0.089 4.250 4.340 -0.000 0.000 0.205 1013 Q C -0.071 175.953 176.000 0.040 0.000 0.988 1013 Q CA 1.278 57.102 55.803 0.036 0.000 0.851 1013 Q CB -0.019 28.739 28.738 0.034 0.000 0.916 1013 Q HN 0.558 nan 8.270 nan 0.000 0.424 1014 K N 0.092 120.520 120.400 0.047 0.000 2.444 1014 K HA 0.388 4.708 4.320 -0.000 0.000 0.252 1014 K C -2.537 174.103 176.600 0.066 0.000 0.993 1014 K CA -1.860 54.456 56.287 0.049 0.000 0.847 1014 K CB 1.894 34.418 32.500 0.040 0.000 1.340 1014 K HN 0.138 nan 8.250 nan 0.000 0.446 1015 P HA 0.086 nan 4.420 nan 0.000 0.238 1015 P C -1.285 176.072 177.300 0.095 0.000 1.794 1015 P CA -0.177 62.977 63.100 0.089 0.000 1.088 1015 P CB 0.202 31.948 31.700 0.077 0.000 1.923 1016 Q N 1.764 121.624 119.800 0.100 0.000 2.368 1016 Q HA 0.239 4.579 4.340 -0.000 0.000 0.256 1016 Q C -0.734 175.330 176.000 0.108 0.000 0.980 1016 Q CA -0.798 55.056 55.803 0.086 0.000 0.887 1016 Q CB 1.396 30.163 28.738 0.049 0.000 1.221 1016 Q HN 0.387 nan 8.270 nan 0.000 0.458 1017 Y N 2.727 123.010 120.300 -0.028 0.000 2.442 1017 Y HA 0.078 4.628 4.550 -0.000 0.000 0.330 1017 Y C -0.258 175.538 175.900 -0.173 0.000 1.129 1017 Y CA 0.867 58.930 58.100 -0.062 0.000 1.365 1017 Y CB 0.548 38.969 38.460 -0.065 0.000 1.233 1017 Y HN 0.603 nan 8.280 nan 0.000 0.529 1018 D N 4.788 124.730 120.400 -0.763 0.000 2.626 1018 D HA 0.436 5.076 4.640 -0.000 0.000 0.278 1018 D C -1.427 174.139 176.300 -1.224 0.000 1.211 1018 D CA -0.482 52.958 54.000 -0.935 0.000 0.903 1018 D CB 1.728 41.916 40.800 -1.021 0.000 1.408 1018 D HN 0.558 nan 8.370 nan 0.000 0.454 1019 I N -2.539 117.353 120.570 -1.130 0.000 2.647 1019 I HA 0.678 4.848 4.170 -0.000 0.000 0.295 1019 I C -0.957 174.717 176.117 -0.738 0.000 1.078 1019 I CA -0.732 60.119 61.300 -0.747 0.000 1.048 1019 I CB 2.464 40.204 38.000 -0.434 0.000 1.239 1019 I HN 0.166 nan 8.210 nan 0.000 0.421 1020 W N 3.313 124.529 121.300 -0.140 0.000 2.902 1020 W HA 0.778 5.438 4.660 0.000 0.000 0.346 1020 W C 0.110 176.600 176.519 -0.048 0.000 1.139 1020 W CA -0.761 56.536 57.345 -0.081 0.000 1.139 1020 W CB 2.341 31.749 29.460 -0.086 0.000 1.439 1020 W HN 1.043 nan 8.180 nan 0.000 0.558 1021 G N 0.615 109.548 108.800 0.221 0.000 2.347 1021 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.321 1021 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.321 1021 G C -0.120 174.827 174.900 0.078 0.000 1.412 1021 G CA -0.326 44.848 45.100 0.123 0.000 0.990 1021 G HN 0.530 nan 8.290 nan 0.000 0.637 1022 N N -0.832 117.898 118.700 0.050 0.000 2.223 1022 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 1022 N C 2.188 177.707 175.510 0.015 0.000 1.016 1022 N CA 2.863 55.929 53.050 0.025 0.000 0.863 1022 N CB 0.033 38.528 38.487 0.013 0.000 0.983 1022 N HN 0.515 nan 8.380 nan 0.000 0.429 1023 T N -0.592 113.972 114.554 0.018 0.000 2.746 1023 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 1023 T C 1.829 176.551 174.700 0.036 0.000 1.039 1023 T CA 1.465 63.570 62.100 0.008 0.000 1.142 1023 T CB -0.296 68.577 68.868 0.008 0.000 0.866 1023 T HN 0.076 nan 8.240 nan 0.000 0.444 1024 V N 2.332 122.279 119.914 0.054 0.000 2.379 1024 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 1024 V C 2.372 178.518 176.094 0.087 0.000 1.044 1024 V CA 1.293 63.659 62.300 0.109 0.000 1.036 1024 V CB -0.645 31.219 31.823 0.069 0.000 0.664 1024 V HN 0.411 nan 8.190 nan 0.000 0.453 1025 N N 0.716 119.429 118.700 0.021 0.000 2.084 1025 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 1025 N C 1.826 177.291 175.510 -0.074 0.000 1.030 1025 N CA 1.475 54.500 53.050 -0.041 0.000 0.849 1025 N CB -0.678 37.799 38.487 -0.018 0.000 1.012 1025 N HN 0.373 nan 8.380 nan 0.000 0.423 1026 V N 1.618 121.511 119.914 -0.035 0.000 2.407 1026 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 1026 V C 2.433 178.506 176.094 -0.035 0.000 1.055 1026 V CA 1.662 63.938 62.300 -0.040 0.000 1.049 1026 V CB -1.035 30.771 31.823 -0.028 0.000 0.662 1026 V HN 0.295 nan 8.190 nan 0.000 0.455 1027 A N -0.494 122.338 122.820 0.019 0.000 1.908 1027 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 1027 A C 2.564 180.142 177.584 -0.011 0.000 1.181 1027 A CA 2.334 54.434 52.037 0.105 0.000 0.627 1027 A CB -0.882 18.293 19.000 0.292 0.000 0.818 1027 A HN 0.486 nan 8.150 nan 0.000 0.445 1028 S N -1.039 114.443 115.700 -0.364 0.000 2.399 1028 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 1028 S C 2.132 176.514 174.600 -0.363 0.000 1.022 1028 S CA 1.212 58.905 58.200 -0.844 0.000 0.983 1028 S CB -0.348 62.227 63.200 -1.041 0.000 0.803 1028 S HN 0.526 nan 8.310 nan 0.000 0.480 1029 R N 0.351 120.728 120.500 -0.205 0.000 2.153 1029 R HA 0.171 4.511 4.340 -0.000 0.000 0.218 1029 R C 2.012 178.269 176.300 -0.072 0.000 1.072 1029 R CA 0.631 56.659 56.100 -0.119 0.000 0.990 1029 R CB -0.602 29.645 30.300 -0.088 0.000 0.889 1029 R HN 0.459 nan 8.270 nan 0.000 0.452 1030 M N 0.723 120.292 119.600 -0.050 0.000 2.460 1030 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 1030 M C 1.365 177.675 176.300 0.017 0.000 1.071 1030 M CA 1.207 56.500 55.300 -0.012 0.000 1.096 1030 M CB -0.660 31.946 32.600 0.011 0.000 1.408 1030 M HN 0.012 nan 8.290 nan 0.000 0.463 1031 D N -0.036 120.365 120.400 0.001 0.000 2.320 1031 D HA -0.053 4.587 4.640 -0.000 0.000 0.228 1031 D C 1.870 178.175 176.300 0.008 0.000 0.978 1031 D CA 1.735 55.752 54.000 0.029 0.000 0.905 1031 D CB -0.014 40.815 40.800 0.048 0.000 1.051 1031 D HN 0.280 nan 8.370 nan 0.000 0.471 1032 S N -0.976 114.700 115.700 -0.040 0.000 2.465 1032 S HA -0.147 4.323 4.470 -0.000 0.000 0.241 1032 S C 1.722 176.319 174.600 -0.005 0.000 1.000 1032 S CA 1.661 59.843 58.200 -0.030 0.000 0.964 1032 S CB -0.975 62.187 63.200 -0.064 0.000 0.763 1032 S HN 0.407 nan 8.310 nan 0.000 0.512 1033 T N -2.204 112.350 114.554 0.001 0.000 3.182 1033 T HA 0.548 4.898 4.350 -0.000 0.000 0.277 1033 T C 0.812 175.546 174.700 0.057 0.000 1.013 1033 T CA -0.042 62.067 62.100 0.016 0.000 0.900 1033 T CB 0.241 69.104 68.868 -0.007 0.000 1.098 1033 T HN 0.383 nan 8.240 nan 0.000 0.543 1034 G N 0.929 109.777 108.800 0.079 0.000 2.508 1034 G HA2 0.575 4.535 3.960 -0.000 0.000 0.278 1034 G HA3 0.575 4.535 3.960 -0.000 0.000 0.278 1034 G C -0.973 174.018 174.900 0.152 0.000 1.389 1034 G CA -0.509 44.685 45.100 0.156 0.000 1.050 1034 G HN 0.381 nan 8.290 nan 0.000 0.522 1035 V N -0.225 119.777 119.914 0.147 0.000 2.823 1035 V HA 0.339 4.459 4.120 -0.000 0.000 0.312 1035 V C 0.165 176.248 176.094 -0.017 0.000 1.072 1035 V CA -0.726 61.589 62.300 0.025 0.000 0.937 1035 V CB 1.933 33.684 31.823 -0.119 0.000 1.013 1035 V HN 0.587 nan 8.190 nan 0.000 0.430 1036 L N 3.255 124.469 121.223 -0.016 0.000 2.490 1036 L HA 0.161 4.501 4.340 -0.000 0.000 0.274 1036 L C 0.958 177.804 176.870 -0.040 0.000 1.201 1036 L CA 0.625 55.461 54.840 -0.007 0.000 0.869 1036 L CB -0.089 41.976 42.059 0.011 0.000 1.123 1036 L HN 0.805 nan 8.230 nan 0.000 0.484 1037 D N 0.790 121.177 120.400 -0.022 0.000 3.076 1037 D HA -0.147 4.493 4.640 -0.000 0.000 0.218 1037 D C -0.243 176.021 176.300 -0.061 0.000 1.156 1037 D CA 1.215 55.197 54.000 -0.030 0.000 0.921 1037 D CB -0.231 40.554 40.800 -0.024 0.000 1.113 1037 D HN 0.419 nan 8.370 nan 0.000 0.418 1038 K N 0.023 120.376 120.400 -0.079 0.000 2.385 1038 K HA 0.597 4.917 4.320 -0.000 0.000 0.248 1038 K C 0.240 176.849 176.600 0.014 0.000 0.955 1038 K CA -0.676 55.554 56.287 -0.095 0.000 0.816 1038 K CB 2.014 34.305 32.500 -0.348 0.000 1.250 1038 K HN -0.004 nan 8.250 nan 0.000 0.434 1039 I N 2.119 122.729 120.570 0.066 0.000 2.359 1039 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 1039 I C 0.118 176.357 176.117 0.203 0.000 1.018 1039 I CA -0.581 60.752 61.300 0.054 0.000 1.173 1039 I CB 1.464 39.410 38.000 -0.091 0.000 1.326 1039 I HN 0.356 nan 8.210 nan 0.000 0.462 1040 Q N 6.639 126.559 119.800 0.200 0.000 2.256 1040 Q HA 0.583 4.923 4.340 -0.000 0.000 0.254 1040 Q C -1.008 175.011 176.000 0.031 0.000 0.916 1040 Q CA -0.581 55.296 55.803 0.123 0.000 0.932 1040 Q CB 1.800 30.587 28.738 0.082 0.000 1.207 1040 Q HN 0.622 nan 8.270 nan 0.000 0.426 1041 V N 0.149 120.066 119.914 0.006 0.000 3.102 1041 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 1041 V C 0.010 176.124 176.094 0.033 0.000 1.135 1041 V CA -0.720 61.588 62.300 0.013 0.000 1.022 1041 V CB 1.352 33.173 31.823 -0.003 0.000 1.056 1041 V HN 0.902 nan 8.190 nan 0.000 0.436 1042 T N -1.825 112.747 114.554 0.030 0.000 2.788 1042 T HA 0.323 4.673 4.350 -0.000 0.000 0.287 1042 T C 0.937 175.679 174.700 0.070 0.000 1.007 1042 T CA 0.695 62.820 62.100 0.042 0.000 1.005 1042 T CB 1.252 70.119 68.868 -0.001 0.000 1.012 1042 T HN 1.037 nan 8.240 nan 0.000 0.530 1043 E N 0.742 121.004 120.200 0.104 0.000 2.038 1043 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 1043 E C 2.091 178.651 176.600 -0.066 0.000 1.000 1043 E CA 1.708 58.147 56.400 0.066 0.000 0.803 1043 E CB -0.104 29.677 29.700 0.135 0.000 0.750 1043 E HN 0.793 nan 8.360 nan 0.000 0.448 1044 E N -0.176 120.007 120.200 -0.028 0.000 2.153 1044 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 1044 E C 2.048 178.692 176.600 0.075 0.000 0.988 1044 E CA 1.570 57.963 56.400 -0.012 0.000 0.811 1044 E CB -0.645 29.027 29.700 -0.046 0.000 0.746 1044 E HN 0.232 nan 8.360 nan 0.000 0.466 1045 T N 1.098 115.706 114.554 0.091 0.000 2.904 1045 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 1045 T C 1.960 176.603 174.700 -0.095 0.000 1.059 1045 T CA 1.305 63.461 62.100 0.093 0.000 1.137 1045 T CB -0.163 68.776 68.868 0.119 0.000 0.879 1045 T HN 0.263 nan 8.240 nan 0.000 0.467 1046 S N 0.906 116.517 115.700 -0.149 0.000 2.368 1046 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 1046 S C 1.994 176.449 174.600 -0.242 0.000 1.030 1046 S CA 0.789 58.827 58.200 -0.269 0.000 0.999 1046 S CB -0.460 62.366 63.200 -0.623 0.000 0.844 1046 S HN 0.440 nan 8.310 nan 0.000 0.459 1047 L N 1.093 122.187 121.223 -0.215 0.000 2.017 1047 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 1047 L C 2.439 179.228 176.870 -0.136 0.000 1.073 1047 L CA 0.921 55.666 54.840 -0.158 0.000 0.745 1047 L CB -0.641 41.346 42.059 -0.120 0.000 0.894 1047 L HN 0.326 nan 8.230 nan 0.000 0.432 1048 I N 0.091 120.545 120.570 -0.194 0.000 2.286 1048 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 1048 I C 2.503 178.537 176.117 -0.138 0.000 1.115 1048 I CA 1.648 62.789 61.300 -0.265 0.000 1.392 1048 I CB -0.923 36.742 38.000 -0.557 0.000 1.065 1048 I HN 0.281 nan 8.210 nan 0.000 0.418 1049 L N -0.106 121.050 121.223 -0.112 0.000 2.201 1049 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 1049 L C 2.591 179.540 176.870 0.133 0.000 1.105 1049 L CA 0.970 55.818 54.840 0.014 0.000 0.775 1049 L CB -0.395 41.611 42.059 -0.089 0.000 0.913 1049 L HN 0.339 nan 8.230 nan 0.000 0.440 1050 Q N -0.721 119.097 119.800 0.031 0.000 2.137 1050 Q HA -0.141 4.199 4.340 -0.000 0.000 0.198 1050 Q C 2.239 178.258 176.000 0.031 0.000 0.960 1050 Q CA 1.859 57.683 55.803 0.036 0.000 0.847 1050 Q CB -0.191 28.538 28.738 -0.016 0.000 0.915 1050 Q HN 0.597 nan 8.270 nan 0.000 0.448 1051 T N -1.219 113.346 114.554 0.020 0.000 3.007 1051 T HA -0.012 4.338 4.350 -0.000 0.000 0.270 1051 T C 1.681 176.407 174.700 0.044 0.000 1.107 1051 T CA 0.609 62.727 62.100 0.030 0.000 1.118 1051 T CB -0.087 68.805 68.868 0.041 0.000 0.889 1051 T HN 0.141 nan 8.240 nan 0.000 0.506 1052 L N 0.027 121.290 121.223 0.066 0.000 2.529 1052 L HA 0.420 4.760 4.340 -0.000 0.000 0.223 1052 L C 2.012 178.868 176.870 -0.024 0.000 1.113 1052 L CA 0.497 55.377 54.840 0.066 0.000 0.861 1052 L CB -0.090 42.065 42.059 0.161 0.000 1.012 1052 L HN 0.595 nan 8.230 nan 0.000 0.461 1053 G N -1.355 107.430 108.800 -0.024 0.000 2.159 1053 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.170 1053 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.170 1053 G C -0.266 174.538 174.900 -0.160 0.000 1.007 1053 G CA -0.703 44.330 45.100 -0.112 0.000 0.672 1053 G HN 0.131 nan 8.290 nan 0.000 0.507 1054 Y N 1.424 121.732 120.300 0.014 0.000 2.334 1054 Y HA 0.617 5.167 4.550 -0.000 0.000 0.328 1054 Y C 1.086 177.000 175.900 0.023 0.000 1.130 1054 Y CA 0.012 58.130 58.100 0.030 0.000 1.163 1054 Y CB 1.619 40.101 38.460 0.037 0.000 1.207 1054 Y HN 0.065 nan 8.280 nan 0.000 0.471 1055 T N 2.268 116.952 114.554 0.216 0.000 2.902 1055 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 1055 T C -0.809 173.985 174.700 0.158 0.000 1.009 1055 T CA -0.512 61.673 62.100 0.142 0.000 1.051 1055 T CB 0.524 69.459 68.868 0.111 0.000 0.999 1055 T HN 0.610 nan 8.240 nan 0.000 0.474 1056 C N 1.857 121.237 119.300 0.132 0.000 2.698 1056 C HA 0.726 5.186 4.460 -0.000 0.000 0.309 1056 C C 0.303 175.439 174.990 0.243 0.000 1.186 1056 C CA -0.790 58.334 59.018 0.175 0.000 1.474 1056 C CB 1.843 29.641 27.740 0.096 0.000 2.020 1056 C HN 0.899 nan 8.230 nan 0.000 0.474 1057 T N 1.127 115.853 114.554 0.288 0.000 2.797 1057 T HA 0.290 4.640 4.350 -0.000 0.000 0.279 1057 T C -0.248 174.563 174.700 0.185 0.000 0.991 1057 T CA -0.197 62.050 62.100 0.244 0.000 0.979 1057 T CB 1.012 70.015 68.868 0.225 0.000 0.943 1057 T HN 0.835 nan 8.240 nan 0.000 0.444 1058 C N 4.810 124.122 119.300 0.021 0.000 2.566 1058 C HA 0.246 4.706 4.460 -0.000 0.000 0.393 1058 C C 2.118 176.938 174.990 -0.284 0.000 1.309 1058 C CA -0.412 58.359 59.018 -0.412 0.000 1.801 1058 C CB -0.619 26.892 27.740 -0.382 0.000 2.493 1058 C HN 0.936 nan 8.230 nan 0.000 0.575 1059 R N 3.306 123.532 120.500 -0.455 0.000 2.161 1059 R HA 0.238 4.578 4.340 -0.000 0.000 0.213 1059 R C 0.995 177.163 176.300 -0.220 0.000 1.055 1059 R CA 1.430 57.333 56.100 -0.328 0.000 0.996 1059 R CB -0.237 29.629 30.300 -0.725 0.000 0.901 1059 R HN 1.142 nan 8.270 nan 0.000 0.456 1060 G N 0.210 108.834 108.800 -0.292 0.000 2.352 1060 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.324 1060 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.324 1060 G C -1.403 173.387 174.900 -0.184 0.000 1.249 1060 G CA -0.400 44.584 45.100 -0.193 0.000 1.053 1060 G HN 0.077 nan 8.290 nan 0.000 0.492 1061 I N 1.689 122.189 120.570 -0.116 0.000 2.328 1061 I HA 0.518 4.688 4.170 -0.000 0.000 0.287 1061 I C 0.649 176.723 176.117 -0.071 0.000 1.012 1061 I CA -0.581 60.664 61.300 -0.090 0.000 1.195 1061 I CB 1.140 39.103 38.000 -0.062 0.000 1.350 1061 I HN 0.640 nan 8.210 nan 0.000 0.464 1062 I N 2.143 122.669 120.570 -0.074 0.000 2.441 1062 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 1062 I C -0.059 176.032 176.117 -0.044 0.000 0.994 1062 I CA -0.756 60.512 61.300 -0.055 0.000 1.144 1062 I CB 1.655 39.620 38.000 -0.058 0.000 1.314 1062 I HN 0.426 nan 8.210 nan 0.000 0.445 1063 N N 5.435 124.115 118.700 -0.033 0.000 2.402 1063 N HA 0.177 4.917 4.740 -0.000 0.000 0.252 1063 N C -0.946 174.547 175.510 -0.027 0.000 1.118 1063 N CA -0.126 52.907 53.050 -0.027 0.000 0.945 1063 N CB 1.148 39.622 38.487 -0.021 0.000 1.147 1063 N HN 0.516 nan 8.380 nan 0.000 0.495 1064 V N 3.534 123.430 119.914 -0.030 0.000 2.498 1064 V HA 0.059 4.179 4.120 -0.000 0.000 0.279 1064 V C 0.610 176.687 176.094 -0.028 0.000 1.048 1064 V CA -0.790 61.491 62.300 -0.032 0.000 0.967 1064 V CB 1.206 33.007 31.823 -0.037 0.000 0.988 1064 V HN 0.576 nan 8.190 nan 0.000 0.473 1065 K N 4.006 124.389 120.400 -0.028 0.000 2.402 1065 K HA 0.309 4.629 4.320 -0.000 0.000 0.279 1065 K C 1.065 177.650 176.600 -0.026 0.000 1.082 1065 K CA 1.272 57.544 56.287 -0.025 0.000 1.080 1065 K CB -0.382 32.102 32.500 -0.026 0.000 0.899 1065 K HN 1.039 nan 8.250 nan 0.000 0.469 1066 G N 4.274 113.062 108.800 -0.020 0.000 2.217 1066 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 1066 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 1066 G C 0.798 175.688 174.900 -0.018 0.000 0.990 1066 G CA 0.376 45.465 45.100 -0.018 0.000 0.627 1066 G HN 0.570 nan 8.290 nan 0.000 0.522 1067 K N 0.289 120.676 120.400 -0.021 0.000 2.436 1067 K HA 0.463 4.783 4.320 -0.000 0.000 0.198 1067 K C 1.502 178.090 176.600 -0.019 0.000 1.174 1067 K CA 1.318 57.592 56.287 -0.020 0.000 0.951 1067 K CB 0.712 33.197 32.500 -0.025 0.000 1.040 1067 K HN 1.653 nan 8.250 nan 0.000 0.536 1068 G N 2.091 110.879 108.800 -0.020 0.000 2.568 1068 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.222 1068 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.222 1068 G C -1.322 173.565 174.900 -0.023 0.000 1.321 1068 G CA -0.457 44.632 45.100 -0.019 0.000 0.893 1068 G HN 0.133 nan 8.290 nan 0.000 0.569 1069 D N 1.024 121.411 120.400 -0.022 0.000 2.401 1069 D HA 0.493 5.133 4.640 -0.000 0.000 0.254 1069 D C 0.512 176.795 176.300 -0.028 0.000 1.192 1069 D CA 0.667 54.651 54.000 -0.026 0.000 0.885 1069 D CB 0.599 41.385 40.800 -0.024 0.000 1.147 1069 D HN 0.527 nan 8.370 nan 0.000 0.478 1070 L N 2.168 123.368 121.223 -0.038 0.000 2.386 1070 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 1070 L C 0.277 177.112 176.870 -0.058 0.000 0.993 1070 L CA -0.958 53.858 54.840 -0.039 0.000 0.819 1070 L CB 2.254 44.290 42.059 -0.039 0.000 1.294 1070 L HN 0.105 nan 8.230 nan 0.000 0.414 1071 K N 2.315 122.687 120.400 -0.046 0.000 2.262 1071 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 1071 K C -0.299 176.243 176.600 -0.096 0.000 1.066 1071 K CA -0.289 55.943 56.287 -0.092 0.000 0.901 1071 K CB 1.012 33.486 32.500 -0.044 0.000 1.089 1071 K HN 0.720 nan 8.250 nan 0.000 0.476 1072 T N 0.364 114.770 114.554 -0.246 0.000 2.938 1072 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 1072 T C -0.788 173.599 174.700 -0.522 0.000 1.028 1072 T CA -0.603 61.362 62.100 -0.225 0.000 1.005 1072 T CB 0.765 69.496 68.868 -0.229 0.000 1.157 1072 T HN 0.406 nan 8.240 nan 0.000 0.550 1073 Y N -1.359 118.763 120.300 -0.298 0.000 2.588 1073 Y HA 0.639 5.189 4.550 -0.000 0.000 0.343 1073 Y C -0.932 174.763 175.900 -0.340 0.000 1.065 1073 Y CA -1.620 56.309 58.100 -0.284 0.000 1.038 1073 Y CB 2.021 40.415 38.460 -0.109 0.000 1.297 1073 Y HN 0.698 nan 8.280 nan 0.000 0.467 1074 F N 1.111 121.152 119.950 0.152 0.000 2.482 1074 F HA 0.574 5.101 4.527 0.000 0.000 0.331 1074 F C -0.273 175.582 175.800 0.092 0.000 1.115 1074 F CA -1.282 56.768 58.000 0.083 0.000 0.955 1074 F CB 1.425 40.456 39.000 0.051 0.000 1.136 1074 F HN 0.026 nan 8.300 nan 0.000 0.452 1075 V N 3.509 123.576 119.914 0.255 0.000 2.715 1075 V HA 0.062 4.182 4.120 -0.000 0.000 0.299 1075 V C 0.127 176.342 176.094 0.202 0.000 1.054 1075 V CA -0.532 61.867 62.300 0.164 0.000 1.077 1075 V CB 0.511 32.361 31.823 0.044 0.000 0.972 1075 V HN 0.634 nan 8.190 nan 0.000 0.484 1076 N N 2.213 121.041 118.700 0.213 0.000 2.495 1076 N HA 0.574 5.314 4.740 -0.000 0.000 0.280 1076 N C -0.065 175.579 175.510 0.223 0.000 1.168 1076 N CA -0.208 52.956 53.050 0.190 0.000 0.978 1076 N CB 1.712 40.292 38.487 0.155 0.000 1.191 1076 N HN 0.770 nan 8.380 nan 0.000 0.497 1077 T N 0.000 114.648 114.554 0.157 0.000 3.816 1077 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1077 T CA 0.000 62.167 62.100 0.111 0.000 1.349 1077 T CB 0.000 68.949 68.868 0.136 0.000 0.612 1077 T HN 0.000 nan 8.240 nan 0.000 0.658