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 2bzl_1_A DATA FIRST_RESID 895 DATA SEQUENCE ERFRTLKKKL XXXMVFTEYE QIPKKKANGI FSTAALPENA ERSRIREVVP DATA SEQUENCE YEENRVELIP TKENNTGYIN ASHIKVVVGG AEWHYIATQG PLPHTCHDFW DATA SEQUENCE QMVWEQGVNV IAMVTAEEEG GRTKSHRYWP KXXXKHSSAT YGKFKVTTKF DATA SEQUENCE RTDSVCYATT GLKVKHLLSG QERTVWHLQY TDWPDHGCPE DVQGFLSYLE DATA SEQUENCE EIQSVRRHTN SMLEGTKNRH PPIVVHCSAG VGRTGVLILS ELMIYCLEHN DATA SEQUENCE EKVEVPMMLR LLREQRMFMI QTIAQYKFVY QVLIQFLQNS 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 895 E HA 0.000 nan 4.350 nan 0.000 0.291 895 E C 0.000 176.653 176.600 0.089 0.000 1.382 895 E CA 0.000 56.445 56.400 0.075 0.000 0.976 895 E CB 0.000 29.731 29.700 0.051 0.000 0.812 896 R N -0.526 120.033 120.500 0.099 0.000 2.096 896 R HA -0.023 4.317 4.340 -0.000 0.000 0.240 896 R C 2.285 178.666 176.300 0.135 0.000 1.139 896 R CA 2.192 58.355 56.100 0.104 0.000 0.952 896 R CB -0.508 29.855 30.300 0.104 0.000 0.854 896 R HN 0.467 nan 8.270 nan 0.000 0.436 897 F N 0.964 120.930 119.950 0.026 0.000 2.102 897 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 897 F C 2.853 178.669 175.800 0.027 0.000 1.105 897 F CA 2.516 60.532 58.000 0.027 0.000 1.239 897 F CB -0.423 38.584 39.000 0.011 0.000 0.991 897 F HN 0.056 nan 8.300 nan 0.000 0.474 898 R N 0.192 120.745 120.500 0.089 0.000 2.120 898 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 898 R C 2.144 178.403 176.300 -0.068 0.000 1.123 898 R CA 2.195 58.287 56.100 -0.014 0.000 0.975 898 R CB -2.456 27.885 30.300 0.068 0.000 0.866 898 R HN 0.566 nan 8.270 nan 0.000 0.446 899 T N 0.875 115.414 114.554 -0.024 0.000 2.708 899 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 899 T C 2.228 176.900 174.700 -0.047 0.000 1.037 899 T CA 1.524 63.614 62.100 -0.017 0.000 1.146 899 T CB -0.235 68.647 68.868 0.024 0.000 0.865 899 T HN 0.341 nan 8.240 nan 0.000 0.435 900 L N 0.745 121.930 121.223 -0.063 0.000 2.027 900 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 900 L C 3.575 180.352 176.870 -0.156 0.000 1.074 900 L CA 1.684 56.502 54.840 -0.036 0.000 0.745 900 L CB -0.622 41.429 42.059 -0.014 0.000 0.898 900 L HN 0.457 nan 8.230 nan 0.000 0.433 901 K N 0.812 121.029 120.400 -0.305 0.000 2.063 901 K HA -0.197 4.122 4.320 -0.000 0.000 0.208 901 K C 2.395 178.887 176.600 -0.181 0.000 1.048 901 K CA 2.172 58.281 56.287 -0.297 0.000 0.928 901 K CB -1.379 30.865 32.500 -0.428 0.000 0.713 901 K HN 0.411 nan 8.250 nan 0.000 0.442 902 K N 1.582 121.894 120.400 -0.146 0.000 2.002 902 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 902 K C 2.407 178.938 176.600 -0.114 0.000 1.048 902 K CA 1.901 58.129 56.287 -0.100 0.000 0.930 902 K CB -0.643 31.818 32.500 -0.065 0.000 0.714 902 K HN 0.614 nan 8.250 nan 0.000 0.438 903 K N -0.761 119.550 120.400 -0.148 0.000 2.059 903 K HA -0.098 4.222 4.320 -0.000 0.000 0.212 903 K C 1.239 177.687 176.600 -0.254 0.000 1.050 903 K CA 1.020 57.181 56.287 -0.211 0.000 0.927 903 K CB -0.558 31.741 32.500 -0.334 0.000 0.714 903 K HN 0.272 nan 8.250 nan 0.000 0.447 909 V N -1.109 118.839 119.914 0.057 0.000 2.515 909 V HA -0.028 4.092 4.120 -0.000 0.000 0.250 909 V C 2.216 178.455 176.094 0.243 0.000 1.058 909 V CA 2.138 64.514 62.300 0.126 0.000 1.064 909 V CB -1.790 30.058 31.823 0.042 0.000 0.675 909 V HN 0.931 nan 8.190 nan 0.000 0.461 910 F N 2.622 122.629 119.950 0.095 0.000 2.065 910 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 910 F C 2.455 178.321 175.800 0.111 0.000 1.112 910 F CA 2.806 60.870 58.000 0.106 0.000 1.212 910 F CB -0.664 38.374 39.000 0.063 0.000 0.975 910 F HN 0.152 nan 8.300 nan 0.000 0.476 911 T N -0.267 114.492 114.554 0.341 0.000 2.746 911 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 911 T C 1.789 176.512 174.700 0.038 0.000 1.039 911 T CA 1.517 63.733 62.100 0.194 0.000 1.142 911 T CB -0.451 68.536 68.868 0.198 0.000 0.866 911 T HN 0.482 nan 8.240 nan 0.000 0.444 912 E N -0.056 120.188 120.200 0.074 0.000 2.058 912 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 912 E C 1.999 178.555 176.600 -0.074 0.000 0.997 912 E CA 1.160 57.594 56.400 0.056 0.000 0.801 912 E CB -0.242 29.565 29.700 0.179 0.000 0.746 912 E HN 0.677 nan 8.360 nan 0.000 0.450 913 Y N 1.063 121.183 120.300 -0.299 0.000 2.133 913 Y HA -0.199 4.351 4.550 -0.000 0.000 0.287 913 Y C 2.247 177.902 175.900 -0.409 0.000 1.134 913 Y CA 2.090 59.832 58.100 -0.596 0.000 1.133 913 Y CB -0.130 37.927 38.460 -0.673 0.000 0.987 913 Y HN 0.062 nan 8.280 nan 0.000 0.502 914 E N 0.359 120.324 120.200 -0.391 0.000 2.204 914 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 914 E C 1.962 178.365 176.600 -0.327 0.000 0.990 914 E CA 1.523 57.665 56.400 -0.430 0.000 0.821 914 E CB -0.153 29.243 29.700 -0.506 0.000 0.750 914 E HN 0.642 nan 8.360 nan 0.000 0.477 915 Q N -0.561 119.089 119.800 -0.250 0.000 2.378 915 Q HA 0.070 4.410 4.340 -0.000 0.000 0.205 915 Q C -0.027 175.855 176.000 -0.196 0.000 0.954 915 Q CA 0.193 55.895 55.803 -0.168 0.000 0.901 915 Q CB 0.202 28.884 28.738 -0.094 0.000 0.981 915 Q HN 0.333 nan 8.270 nan 0.000 0.483 916 I N 2.675 123.065 120.570 -0.300 0.000 2.396 916 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 916 I C -2.065 173.899 176.117 -0.254 0.000 1.056 916 I CA -2.202 58.941 61.300 -0.262 0.000 1.365 916 I CB 0.594 38.405 38.000 -0.314 0.000 1.407 916 I HN -0.147 nan 8.210 nan 0.000 0.509 917 P HA -0.018 nan 4.420 nan 0.000 0.264 917 P C 0.295 177.482 177.300 -0.188 0.000 1.183 917 P CA -0.134 62.873 63.100 -0.154 0.000 0.763 917 P CB 0.501 32.135 31.700 -0.111 0.000 0.807 918 K N 2.262 122.532 120.400 -0.217 0.000 2.148 918 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 918 K C 0.876 177.215 176.600 -0.436 0.000 1.050 918 K CA 1.517 57.603 56.287 -0.336 0.000 0.942 918 K CB -0.090 32.165 32.500 -0.409 0.000 0.724 918 K HN 0.619 nan 8.250 nan 0.000 0.446 919 K N -0.451 119.778 120.400 -0.285 0.000 2.548 919 K HA 0.330 4.650 4.320 -0.000 0.000 0.282 919 K C -0.867 175.718 176.600 -0.025 0.000 1.006 919 K CA -0.907 55.300 56.287 -0.134 0.000 0.892 919 K CB 1.602 33.993 32.500 -0.182 0.000 1.499 919 K HN -0.351 nan 8.250 nan 0.000 0.433 920 K N 0.321 120.749 120.400 0.046 0.000 2.489 920 K HA 0.001 4.321 4.320 -0.000 0.000 0.278 920 K C 1.054 177.629 176.600 -0.043 0.000 1.000 920 K CA 0.670 56.904 56.287 -0.088 0.000 1.012 920 K CB 0.917 33.211 32.500 -0.343 0.000 0.903 920 K HN 0.743 nan 8.250 nan 0.000 0.485 921 A N 3.426 126.208 122.820 -0.062 0.000 1.877 921 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 921 A C 1.574 179.136 177.584 -0.038 0.000 1.186 921 A CA 2.144 54.158 52.037 -0.039 0.000 0.620 921 A CB -0.735 18.237 19.000 -0.046 0.000 0.822 921 A HN 0.881 nan 8.150 nan 0.000 0.443 922 N N 0.453 119.105 118.700 -0.079 0.000 2.546 922 N HA 0.465 5.205 4.740 -0.000 0.000 0.286 922 N C 0.522 175.936 175.510 -0.159 0.000 1.259 922 N CA 0.341 53.331 53.050 -0.099 0.000 0.939 922 N CB -0.251 38.178 38.487 -0.097 0.000 1.243 922 N HN 0.701 nan 8.380 nan 0.000 0.511 923 G N 0.071 108.792 108.800 -0.132 0.000 2.432 923 G HA2 0.486 4.446 3.960 -0.000 0.000 0.239 923 G HA3 0.486 4.446 3.960 -0.000 0.000 0.239 923 G C -0.126 174.459 174.900 -0.525 0.000 1.291 923 G CA 0.066 45.060 45.100 -0.177 0.000 0.863 923 G HN 0.558 nan 8.290 nan 0.000 0.560 924 I N 0.918 121.201 120.570 -0.477 0.000 2.474 924 I HA 0.416 4.586 4.170 -0.000 0.000 0.294 924 I C -0.764 175.080 176.117 -0.455 0.000 1.005 924 I CA -0.690 60.241 61.300 -0.615 0.000 1.113 924 I CB 1.911 39.757 38.000 -0.257 0.000 1.289 924 I HN 0.513 nan 8.210 nan 0.000 0.436 925 F N 2.126 122.140 119.950 0.107 0.000 2.520 925 F HA 0.354 4.881 4.527 -0.000 0.000 0.371 925 F C 1.001 176.827 175.800 0.044 0.000 1.540 925 F CA -0.661 57.397 58.000 0.096 0.000 1.091 925 F CB -0.672 38.385 39.000 0.095 0.000 1.488 925 F HN 0.235 nan 8.300 nan 0.000 0.538 926 S N 0.241 116.009 115.700 0.113 0.000 2.353 926 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 926 S C 1.987 176.619 174.600 0.053 0.000 1.035 926 S CA 2.402 60.644 58.200 0.070 0.000 1.025 926 S CB -0.273 62.943 63.200 0.026 0.000 0.902 926 S HN 0.630 nan 8.310 nan 0.000 0.440 927 T N 2.412 116.997 114.554 0.052 0.000 2.708 927 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 927 T C 2.151 176.733 174.700 -0.197 0.000 1.037 927 T CA 1.229 63.319 62.100 -0.016 0.000 1.146 927 T CB -0.572 68.340 68.868 0.072 0.000 0.865 927 T HN 0.461 nan 8.240 nan 0.000 0.435 928 A N 1.276 124.009 122.820 -0.145 0.000 2.024 928 A HA 0.161 4.481 4.320 -0.000 0.000 0.220 928 A C 2.449 179.904 177.584 -0.215 0.000 1.164 928 A CA 1.683 53.519 52.037 -0.335 0.000 0.643 928 A CB -0.787 18.239 19.000 0.044 0.000 0.806 928 A HN 0.515 nan 8.150 nan 0.000 0.451 929 A N -0.778 122.014 122.820 -0.047 0.000 2.169 929 A HA 0.392 4.712 4.320 -0.000 0.000 0.212 929 A C 0.879 178.438 177.584 -0.041 0.000 1.153 929 A CA -0.225 51.811 52.037 -0.003 0.000 0.756 929 A CB -0.384 18.686 19.000 0.117 0.000 0.813 929 A HN 0.435 nan 8.150 nan 0.000 0.471 930 L N 0.178 121.350 121.223 -0.085 0.000 2.499 930 L HA 0.067 4.407 4.340 -0.000 0.000 0.273 930 L C -1.362 175.467 176.870 -0.069 0.000 1.195 930 L CA -1.316 53.483 54.840 -0.068 0.000 0.882 930 L CB 0.429 42.441 42.059 -0.079 0.000 1.133 930 L HN 0.093 nan 8.230 nan 0.000 0.483 931 P HA -0.232 nan 4.420 nan 0.000 0.216 931 P C 1.232 178.516 177.300 -0.027 0.000 1.150 931 P CA 1.270 64.354 63.100 -0.027 0.000 0.843 931 P CB 0.061 31.754 31.700 -0.013 0.000 0.787 932 E N -1.011 119.173 120.200 -0.026 0.000 2.265 932 E HA -0.168 4.181 4.350 -0.000 0.000 0.196 932 E C 1.050 177.642 176.600 -0.013 0.000 0.996 932 E CA 0.968 57.363 56.400 -0.009 0.000 0.832 932 E CB -0.751 28.951 29.700 0.003 0.000 0.756 932 E HN 0.226 nan 8.360 nan 0.000 0.491 933 N N 0.425 119.074 118.700 -0.084 0.000 2.280 933 N HA 0.162 4.901 4.740 -0.000 0.000 0.192 933 N C 1.297 176.760 175.510 -0.079 0.000 1.109 933 N CA 0.691 53.652 53.050 -0.148 0.000 0.855 933 N CB 0.675 38.814 38.487 -0.580 0.000 0.974 933 N HN 0.287 nan 8.380 nan 0.000 0.482 934 A N 1.456 124.250 122.820 -0.043 0.000 1.883 934 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 934 A C 1.955 179.569 177.584 0.051 0.000 1.186 934 A CA 1.314 53.346 52.037 -0.008 0.000 0.624 934 A CB -0.393 18.600 19.000 -0.011 0.000 0.822 934 A HN 0.271 nan 8.150 nan 0.000 0.444 935 E N -0.660 119.583 120.200 0.072 0.000 2.338 935 E HA -0.105 4.244 4.350 -0.000 0.000 0.197 935 E C 1.926 178.693 176.600 0.278 0.000 1.007 935 E CA 0.526 57.004 56.400 0.131 0.000 0.849 935 E CB -0.083 29.650 29.700 0.055 0.000 0.774 935 E HN 0.527 nan 8.360 nan 0.000 0.506 936 R N 0.234 120.875 120.500 0.234 0.000 2.299 936 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 936 R C 0.206 176.608 176.300 0.170 0.000 0.971 936 R CA 0.095 56.336 56.100 0.236 0.000 1.030 936 R CB 0.421 30.922 30.300 0.334 0.000 0.932 936 R HN -0.112 nan 8.270 nan 0.000 0.477 937 S N 0.339 116.134 115.700 0.158 0.000 2.462 937 S HA 0.233 4.703 4.470 -0.000 0.000 0.294 937 S C 0.660 175.285 174.600 0.041 0.000 1.144 937 S CA -0.706 57.548 58.200 0.092 0.000 1.088 937 S CB 2.528 65.785 63.200 0.095 0.000 1.009 937 S HN 0.240 nan 8.310 nan 0.000 0.484 938 R N 3.031 123.530 120.500 -0.001 0.000 2.062 938 R HA 0.139 4.479 4.340 -0.000 0.000 0.229 938 R C -0.052 176.241 176.300 -0.012 0.000 1.128 938 R CA 1.224 57.319 56.100 -0.009 0.000 0.960 938 R CB 0.037 30.316 30.300 -0.034 0.000 0.855 938 R HN 0.619 nan 8.270 nan 0.000 0.432 939 I N 0.919 121.470 120.570 -0.032 0.000 2.355 939 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 939 I C 1.396 177.482 176.117 -0.052 0.000 0.999 939 I CA -0.418 60.850 61.300 -0.053 0.000 1.163 939 I CB 1.804 39.750 38.000 -0.089 0.000 1.316 939 I HN 0.250 nan 8.210 nan 0.000 0.454 940 R N 4.351 124.824 120.500 -0.046 0.000 2.152 940 R HA -0.119 4.220 4.340 -0.000 0.000 0.232 940 R C 1.397 177.655 176.300 -0.071 0.000 1.117 940 R CA 1.594 57.669 56.100 -0.041 0.000 0.981 940 R CB -0.873 29.407 30.300 -0.034 0.000 0.870 940 R HN 0.680 nan 8.270 nan 0.000 0.451 941 E N -0.565 119.576 120.200 -0.098 0.000 2.481 941 E HA 0.130 4.479 4.350 -0.000 0.000 0.195 941 E C -0.319 176.216 176.600 -0.108 0.000 1.047 941 E CA 0.360 56.689 56.400 -0.117 0.000 0.867 941 E CB 0.735 30.343 29.700 -0.154 0.000 0.858 941 E HN 0.338 nan 8.360 nan 0.000 0.513 942 V N 1.914 121.764 119.914 -0.107 0.000 2.313 942 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 942 V C -0.313 175.752 176.094 -0.048 0.000 1.017 942 V CA -0.809 61.459 62.300 -0.052 0.000 0.823 942 V CB 0.965 32.739 31.823 -0.082 0.000 1.010 942 V HN 0.011 nan 8.190 nan 0.000 0.443 943 V N 3.586 123.454 119.914 -0.078 0.000 3.114 943 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 943 V C -2.812 173.223 176.094 -0.098 0.000 1.168 943 V CA -2.462 59.808 62.300 -0.049 0.000 1.015 943 V CB 2.503 34.289 31.823 -0.061 0.000 1.050 943 V HN 0.570 nan 8.190 nan 0.000 0.433 944 P HA 0.311 nan 4.420 nan 0.000 0.275 944 P C -0.879 176.466 177.300 0.074 0.000 1.228 944 P CA -0.020 63.058 63.100 -0.037 0.000 0.786 944 P CB 0.343 32.069 31.700 0.045 0.000 0.927 945 Y N 0.076 120.500 120.300 0.207 0.000 2.457 945 Y HA -0.042 4.508 4.550 -0.000 0.000 0.341 945 Y C 2.248 178.243 175.900 0.158 0.000 1.240 945 Y CA -0.099 58.131 58.100 0.217 0.000 1.437 945 Y CB 0.325 38.867 38.460 0.138 0.000 1.328 945 Y HN 0.423 nan 8.280 nan 0.000 0.588 946 E N 1.588 121.961 120.200 0.289 0.000 2.077 946 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 946 E C 1.878 178.569 176.600 0.152 0.000 0.989 946 E CA 1.758 58.268 56.400 0.182 0.000 0.800 946 E CB -0.045 29.717 29.700 0.103 0.000 0.746 946 E HN 0.741 nan 8.360 nan 0.000 0.452 947 E N 0.359 120.640 120.200 0.134 0.000 2.268 947 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 947 E C 0.596 177.268 176.600 0.120 0.000 0.995 947 E CA 1.298 57.754 56.400 0.093 0.000 0.836 947 E CB -0.303 29.424 29.700 0.044 0.000 0.763 947 E HN 0.418 nan 8.360 nan 0.000 0.491 948 N N 0.925 119.732 118.700 0.179 0.000 2.240 948 N HA -0.015 4.725 4.740 -0.000 0.000 0.240 948 N C 0.100 175.752 175.510 0.236 0.000 1.277 948 N CA -0.464 52.717 53.050 0.218 0.000 0.873 948 N CB -0.186 38.429 38.487 0.213 0.000 1.222 948 N HN 0.138 nan 8.380 nan 0.000 0.507 949 R N 0.123 120.731 120.500 0.181 0.000 2.734 949 R HA 0.264 4.604 4.340 -0.000 0.000 0.266 949 R C -0.570 175.775 176.300 0.076 0.000 1.044 949 R CA -0.404 55.757 56.100 0.101 0.000 1.128 949 R CB 0.416 30.796 30.300 0.133 0.000 1.010 949 R HN -0.178 nan 8.270 nan 0.000 0.461 950 V N 2.902 122.752 119.914 -0.105 0.000 2.427 950 V HA 0.049 4.169 4.120 -0.000 0.000 0.268 950 V C 0.258 176.337 176.094 -0.024 0.000 1.046 950 V CA 0.014 62.231 62.300 -0.139 0.000 0.970 950 V CB 0.574 32.195 31.823 -0.336 0.000 1.001 950 V HN 0.757 nan 8.190 nan 0.000 0.476 951 E N 5.315 125.561 120.200 0.077 0.000 2.167 951 E HA 0.432 4.781 4.350 -0.000 0.000 0.284 951 E C -0.678 175.950 176.600 0.047 0.000 1.016 951 E CA -0.343 56.098 56.400 0.068 0.000 0.817 951 E CB 1.226 30.981 29.700 0.093 0.000 1.080 951 E HN 0.552 nan 8.360 nan 0.000 0.397 952 L N 3.493 124.733 121.223 0.028 0.000 2.399 952 L HA 0.356 4.696 4.340 -0.000 0.000 0.266 952 L C 0.480 177.389 176.870 0.066 0.000 1.114 952 L CA -0.815 54.046 54.840 0.035 0.000 0.804 952 L CB 0.616 42.685 42.059 0.016 0.000 1.146 952 L HN 0.442 nan 8.230 nan 0.000 0.451 953 I N 2.982 123.600 120.570 0.080 0.000 2.662 953 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 953 I C -1.883 174.289 176.117 0.091 0.000 1.161 953 I CA -1.360 59.993 61.300 0.088 0.000 1.415 953 I CB 0.216 38.276 38.000 0.101 0.000 1.385 953 I HN 0.289 nan 8.210 nan 0.000 0.552 954 P HA 0.036 nan 4.420 nan 0.000 0.267 954 P C -0.312 177.042 177.300 0.090 0.000 1.200 954 P CA 0.003 63.155 63.100 0.086 0.000 0.772 954 P CB 0.554 32.299 31.700 0.075 0.000 0.855 955 T N -1.713 112.900 114.554 0.099 0.000 2.910 955 T HA 0.314 4.664 4.350 -0.000 0.000 0.287 955 T C 1.014 175.766 174.700 0.087 0.000 1.050 955 T CA -0.635 61.525 62.100 0.099 0.000 1.011 955 T CB 1.415 70.361 68.868 0.128 0.000 1.195 955 T HN 0.094 nan 8.240 nan 0.000 0.540 956 K N 0.301 120.747 120.400 0.076 0.000 2.032 956 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 956 K C 2.146 178.788 176.600 0.071 0.000 1.048 956 K CA 2.431 58.755 56.287 0.063 0.000 0.927 956 K CB -1.251 31.279 32.500 0.049 0.000 0.712 956 K HN 0.929 nan 8.250 nan 0.000 0.441 957 E N -0.335 119.919 120.200 0.090 0.000 2.216 957 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 957 E C 0.849 177.521 176.600 0.121 0.000 0.988 957 E CA 1.159 57.620 56.400 0.100 0.000 0.834 957 E CB -0.084 29.683 29.700 0.113 0.000 0.772 957 E HN 0.315 nan 8.360 nan 0.000 0.479 958 N N 0.139 118.918 118.700 0.131 0.000 2.841 958 N HA 0.120 4.860 4.740 -0.000 0.000 0.257 958 N C -0.806 174.770 175.510 0.111 0.000 1.396 958 N CA -0.127 53.003 53.050 0.133 0.000 0.823 958 N CB 0.205 38.782 38.487 0.149 0.000 1.162 958 N HN 0.105 nan 8.380 nan 0.000 0.503 959 N N -0.498 118.257 118.700 0.092 0.000 2.396 959 N HA -0.092 4.647 4.740 -0.000 0.000 0.180 959 N C 1.503 177.060 175.510 0.079 0.000 1.028 959 N CA 1.562 54.658 53.050 0.077 0.000 0.893 959 N CB 0.073 38.596 38.487 0.060 0.000 0.967 959 N HN 0.721 nan 8.380 nan 0.000 0.440 960 T N -3.300 111.311 114.554 0.094 0.000 3.086 960 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 960 T C 1.407 176.185 174.700 0.131 0.000 1.074 960 T CA 0.459 62.621 62.100 0.104 0.000 0.988 960 T CB -0.115 68.813 68.868 0.100 0.000 0.988 960 T HN 0.422 nan 8.240 nan 0.000 0.530 961 G N 1.445 110.320 108.800 0.125 0.000 2.338 961 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.296 961 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.296 961 G C -0.316 174.653 174.900 0.115 0.000 1.040 961 G CA 0.226 45.389 45.100 0.105 0.000 1.004 961 G HN 0.804 nan 8.290 nan 0.000 0.509 962 Y N -0.068 120.245 120.300 0.021 0.000 2.313 962 Y HA 0.709 5.259 4.550 -0.000 0.000 0.332 962 Y C 0.179 176.068 175.900 -0.019 0.000 1.071 962 Y CA -1.331 56.775 58.100 0.009 0.000 1.169 962 Y CB 0.860 39.333 38.460 0.021 0.000 1.192 962 Y HN 0.413 nan 8.280 nan 0.000 0.487 963 I N 5.930 125.983 120.570 -0.861 0.000 2.769 963 I HA 0.307 4.477 4.170 -0.000 0.000 0.298 963 I C -1.188 174.306 176.117 -1.038 0.000 1.128 963 I CA -0.943 59.872 61.300 -0.808 0.000 1.031 963 I CB 1.682 39.436 38.000 -0.410 0.000 1.235 963 I HN 0.649 nan 8.210 nan 0.000 0.423 964 N N 6.070 124.345 118.700 -0.708 0.000 2.549 964 N HA 0.496 5.236 4.740 -0.000 0.000 0.267 964 N C -1.232 174.123 175.510 -0.257 0.000 1.182 964 N CA 0.250 53.072 53.050 -0.381 0.000 1.019 964 N CB 0.208 38.615 38.487 -0.133 0.000 1.380 964 N HN 0.681 nan 8.380 nan 0.000 0.505 965 A N 1.555 124.224 122.820 -0.252 0.000 2.589 965 A HA 0.628 4.947 4.320 -0.000 0.000 0.296 965 A C -1.063 176.415 177.584 -0.177 0.000 1.062 965 A CA -0.661 51.252 52.037 -0.206 0.000 0.686 965 A CB 1.106 19.950 19.000 -0.260 0.000 1.282 965 A HN 0.330 nan 8.150 nan 0.000 0.404 966 S N 1.367 116.984 115.700 -0.139 0.000 2.521 966 S HA 0.535 5.005 4.470 -0.000 0.000 0.295 966 S C -0.934 173.625 174.600 -0.067 0.000 1.098 966 S CA -0.588 57.569 58.200 -0.071 0.000 0.999 966 S CB 0.780 63.979 63.200 -0.001 0.000 1.034 966 S HN 0.648 nan 8.310 nan 0.000 0.483 967 H N 2.569 121.705 119.070 0.110 0.000 2.819 967 H HA 0.208 4.764 4.556 -0.000 0.000 0.303 967 H C -0.370 175.062 175.328 0.173 0.000 1.058 967 H CA 0.091 56.251 56.048 0.187 0.000 1.471 967 H CB 0.266 30.116 29.762 0.148 0.000 1.480 967 H HN 0.324 nan 8.280 nan 0.000 0.517 968 I N 4.292 125.075 120.570 0.354 0.000 2.330 968 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 968 I C 0.317 176.632 176.117 0.329 0.000 1.001 968 I CA -0.478 60.998 61.300 0.292 0.000 1.193 968 I CB 0.984 39.151 38.000 0.279 0.000 1.345 968 I HN 0.327 nan 8.210 nan 0.000 0.461 969 K N 5.348 125.860 120.400 0.186 0.000 2.426 969 K HA 0.746 5.066 4.320 -0.000 0.000 0.254 969 K C -1.234 175.431 176.600 0.108 0.000 0.936 969 K CA -0.593 55.762 56.287 0.113 0.000 0.801 969 K CB 3.007 35.478 32.500 -0.049 0.000 1.139 969 K HN 0.282 nan 8.250 nan 0.000 0.424 970 V N 2.845 122.849 119.914 0.150 0.000 2.638 970 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 970 V C -0.643 175.541 176.094 0.149 0.000 1.052 970 V CA -1.018 61.354 62.300 0.121 0.000 0.885 970 V CB 2.045 33.925 31.823 0.096 0.000 0.999 970 V HN 0.439 nan 8.190 nan 0.000 0.424 971 V N 4.769 124.734 119.914 0.085 0.000 2.398 971 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 971 V C -0.277 175.867 176.094 0.083 0.000 1.026 971 V CA -0.579 61.764 62.300 0.073 0.000 0.868 971 V CB 1.861 33.692 31.823 0.014 0.000 0.982 971 V HN 0.613 nan 8.190 nan 0.000 0.443 972 V N 5.140 125.122 119.914 0.113 0.000 2.325 972 V HA 0.737 4.857 4.120 -0.000 0.000 0.280 972 V C 0.957 177.133 176.094 0.136 0.000 1.016 972 V CA 0.655 63.034 62.300 0.130 0.000 0.818 972 V CB 0.235 32.168 31.823 0.184 0.000 1.019 972 V HN 1.243 nan 8.190 nan 0.000 0.434 973 G N 5.176 114.031 108.800 0.092 0.000 2.595 973 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.297 973 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.297 973 G C 1.034 175.952 174.900 0.031 0.000 1.181 973 G CA 0.631 45.772 45.100 0.068 0.000 0.963 973 G HN 1.273 nan 8.290 nan 0.000 0.541 974 G N 0.857 109.668 108.800 0.018 0.000 2.796 974 G HA2 0.596 4.556 3.960 -0.000 0.000 0.210 974 G HA3 0.596 4.556 3.960 -0.000 0.000 0.210 974 G C 0.829 175.682 174.900 -0.079 0.000 1.146 974 G CA 1.383 46.467 45.100 -0.027 0.000 0.779 974 G HN 1.830 nan 8.290 nan 0.000 0.535 975 A N 0.330 123.098 122.820 -0.087 0.000 2.409 975 A HA 0.638 4.958 4.320 -0.000 0.000 0.262 975 A C 0.189 177.624 177.584 -0.249 0.000 1.113 975 A CA 0.501 52.386 52.037 -0.254 0.000 0.790 975 A CB 0.110 18.885 19.000 -0.375 0.000 1.046 975 A HN 0.553 nan 8.150 nan 0.000 0.496 976 E N 1.628 121.595 120.200 -0.389 0.000 2.187 976 E HA 0.550 4.900 4.350 -0.000 0.000 0.268 976 E C -1.356 174.981 176.600 -0.438 0.000 0.896 976 E CA -0.554 55.690 56.400 -0.260 0.000 0.766 976 E CB 0.873 30.447 29.700 -0.210 0.000 1.142 976 E HN 0.705 nan 8.360 nan 0.000 0.408 977 W N 0.666 121.846 121.300 -0.200 0.000 2.632 977 W HA 0.585 5.245 4.660 -0.000 0.000 0.328 977 W C 0.244 176.673 176.519 -0.149 0.000 1.044 977 W CA -0.540 56.657 57.345 -0.247 0.000 1.225 977 W CB 1.583 30.919 29.460 -0.208 0.000 1.396 977 W HN 0.780 nan 8.180 nan 0.000 0.499 978 H N 2.558 121.512 119.070 -0.194 0.000 2.823 978 H HA 0.360 4.916 4.556 -0.000 0.000 0.332 978 H C -1.515 173.674 175.328 -0.233 0.000 0.980 978 H CA -0.757 55.227 56.048 -0.108 0.000 1.286 978 H CB 0.977 30.694 29.762 -0.075 0.000 1.541 978 H HN 0.475 nan 8.280 nan 0.000 0.521 979 Y N 3.902 124.331 120.300 0.214 0.000 2.509 979 Y HA 0.389 4.939 4.550 -0.000 0.000 0.341 979 Y C 0.011 175.915 175.900 0.007 0.000 1.038 979 Y CA -1.016 57.101 58.100 0.028 0.000 1.089 979 Y CB 1.780 40.271 38.460 0.050 0.000 1.241 979 Y HN 0.453 nan 8.280 nan 0.000 0.468 980 I N 2.434 123.039 120.570 0.059 0.000 2.330 980 I HA 0.507 4.676 4.170 -0.000 0.000 0.289 980 I C -0.419 175.700 176.117 0.004 0.000 1.001 980 I CA -0.696 60.584 61.300 -0.032 0.000 1.193 980 I CB 1.028 38.919 38.000 -0.180 0.000 1.345 980 I HN 0.689 nan 8.210 nan 0.000 0.461 981 A N 4.925 127.747 122.820 0.002 0.000 2.260 981 A HA 0.723 5.043 4.320 -0.000 0.000 0.308 981 A C -0.134 177.425 177.584 -0.041 0.000 1.254 981 A CA -0.197 51.834 52.037 -0.010 0.000 0.874 981 A CB 1.023 20.014 19.000 -0.015 0.000 1.153 981 A HN 0.633 nan 8.150 nan 0.000 0.527 982 T N 0.926 115.469 114.554 -0.017 0.000 2.841 982 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 982 T C -0.556 174.129 174.700 -0.025 0.000 1.166 982 T CA -0.551 61.518 62.100 -0.052 0.000 1.007 982 T CB 1.188 70.005 68.868 -0.084 0.000 1.253 982 T HN 0.878 nan 8.240 nan 0.000 0.511 983 Q N 1.001 120.750 119.800 -0.085 0.000 2.368 983 Q HA 0.569 4.909 4.340 -0.000 0.000 0.237 983 Q C 0.570 176.455 176.000 -0.192 0.000 0.987 983 Q CA -0.797 54.953 55.803 -0.087 0.000 0.896 983 Q CB 0.238 28.916 28.738 -0.100 0.000 1.241 983 Q HN 0.774 nan 8.270 nan 0.000 0.485 984 G N 2.299 111.034 108.800 -0.109 0.000 2.254 984 G HA2 0.230 4.190 3.960 -0.000 0.000 0.253 984 G HA3 0.230 4.190 3.960 -0.000 0.000 0.253 984 G C -2.337 172.379 174.900 -0.307 0.000 1.246 984 G CA -0.822 44.147 45.100 -0.219 0.000 0.946 984 G HN 0.470 nan 8.290 nan 0.000 0.474 985 P HA 0.058 nan 4.420 nan 0.000 0.266 985 P C 0.172 177.358 177.300 -0.190 0.000 1.193 985 P CA 0.027 62.873 63.100 -0.424 0.000 0.770 985 P CB 0.677 31.969 31.700 -0.679 0.000 0.836 986 L N 4.956 126.028 121.223 -0.252 0.000 2.416 986 L HA 0.317 4.657 4.340 -0.000 0.000 0.262 986 L C -1.176 175.488 176.870 -0.343 0.000 1.093 986 L CA -1.969 52.699 54.840 -0.286 0.000 0.801 986 L CB 0.762 42.480 42.059 -0.567 0.000 1.191 986 L HN 0.297 nan 8.230 nan 0.000 0.459 987 P HA -0.184 nan 4.420 nan 0.000 0.218 987 P C 0.689 177.901 177.300 -0.146 0.000 1.146 987 P CA 1.480 64.218 63.100 -0.603 0.000 0.813 987 P CB -0.128 31.355 31.700 -0.362 0.000 0.778 988 H N -2.809 116.231 119.070 -0.049 0.000 2.549 988 H HA 0.298 4.853 4.556 -0.000 0.000 0.279 988 H C 0.457 175.899 175.328 0.190 0.000 1.018 988 H CA 0.910 57.007 56.048 0.082 0.000 1.175 988 H CB -0.593 29.206 29.762 0.062 0.000 1.485 988 H HN 0.131 nan 8.280 nan 0.000 0.543 989 T N -3.469 111.011 114.554 -0.123 0.000 3.091 989 T HA 0.133 4.483 4.350 -0.000 0.000 0.277 989 T C 1.541 176.188 174.700 -0.087 0.000 0.996 989 T CA 0.047 62.066 62.100 -0.135 0.000 0.897 989 T CB -0.948 67.769 68.868 -0.252 0.000 1.109 989 T HN 0.252 nan 8.240 nan 0.000 0.534 990 C N 2.817 122.167 119.300 0.084 0.000 2.413 990 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 990 C C 2.808 177.983 174.990 0.309 0.000 1.248 990 C CA 1.265 60.365 59.018 0.137 0.000 1.742 990 C CB -1.159 26.770 27.740 0.314 0.000 2.017 990 C HN 0.816 nan 8.230 nan 0.000 0.481 991 H N 0.605 119.867 119.070 0.320 0.000 2.423 991 H HA -0.073 4.483 4.556 -0.000 0.000 0.297 991 H C 1.221 176.718 175.328 0.282 0.000 1.075 991 H CA 1.664 57.953 56.048 0.401 0.000 1.342 991 H CB -0.872 29.097 29.762 0.346 0.000 1.395 991 H HN 0.422 nan 8.280 nan 0.000 0.530 992 D N 0.786 120.892 120.400 -0.489 0.000 2.117 992 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 992 D C 2.086 178.265 176.300 -0.201 0.000 0.982 992 D CA 0.852 54.652 54.000 -0.332 0.000 0.828 992 D CB -0.687 39.889 40.800 -0.373 0.000 0.967 992 D HN 0.332 nan 8.370 nan 0.000 0.464 993 F N 0.121 119.849 119.950 -0.369 0.000 2.095 993 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 993 F C 2.080 177.572 175.800 -0.513 0.000 1.104 993 F CA 1.588 59.269 58.000 -0.531 0.000 1.232 993 F CB -0.409 38.117 39.000 -0.789 0.000 0.987 993 F HN -0.044 nan 8.300 nan 0.000 0.475 994 W N 0.591 121.808 121.300 -0.138 0.000 2.402 994 W HA -0.120 4.540 4.660 -0.000 0.000 0.286 994 W C 2.675 178.731 176.519 -0.772 0.000 1.221 994 W CA 1.125 58.246 57.345 -0.373 0.000 1.257 994 W CB -0.620 28.743 29.460 -0.162 0.000 1.120 994 W HN 0.133 nan 8.180 nan 0.000 0.551 995 Q N 0.659 120.272 119.800 -0.312 0.000 2.084 995 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 995 Q C 2.250 178.162 176.000 -0.145 0.000 0.978 995 Q CA 2.026 57.728 55.803 -0.169 0.000 0.844 995 Q CB -0.412 28.413 28.738 0.145 0.000 0.898 995 Q HN 0.355 nan 8.270 nan 0.000 0.426 996 M N -0.335 119.115 119.600 -0.249 0.000 2.080 996 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 996 M C 1.967 178.084 176.300 -0.305 0.000 1.068 996 M CA 1.536 56.665 55.300 -0.285 0.000 1.109 996 M CB -0.035 32.315 32.600 -0.416 0.000 1.342 996 M HN 0.179 nan 8.290 nan 0.000 0.405 997 V N -0.060 119.589 119.914 -0.440 0.000 2.332 997 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 997 V C 2.108 178.127 176.094 -0.125 0.000 1.055 997 V CA 2.199 64.305 62.300 -0.323 0.000 1.038 997 V CB -1.050 30.589 31.823 -0.306 0.000 0.651 997 V HN 0.748 nan 8.190 nan 0.000 0.450 998 W N 1.146 122.288 121.300 -0.263 0.000 2.353 998 W HA -0.171 4.489 4.660 -0.000 0.000 0.319 998 W C 2.419 178.882 176.519 -0.093 0.000 1.207 998 W CA 2.081 59.330 57.345 -0.161 0.000 1.291 998 W CB -0.248 29.081 29.460 -0.219 0.000 1.159 998 W HN 0.342 nan 8.180 nan 0.000 0.478 999 E N -0.372 119.873 120.200 0.074 0.000 2.153 999 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 999 E C 1.935 178.495 176.600 -0.067 0.000 0.988 999 E CA 1.007 57.424 56.400 0.029 0.000 0.811 999 E CB -0.198 29.550 29.700 0.081 0.000 0.746 999 E HN 0.273 nan 8.360 nan 0.000 0.466 1000 Q N -0.773 118.966 119.800 -0.102 0.000 2.360 1000 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 1000 Q C 1.047 176.966 176.000 -0.135 0.000 0.915 1000 Q CA 0.677 56.429 55.803 -0.085 0.000 0.943 1000 Q CB 1.181 29.868 28.738 -0.084 0.000 1.064 1000 Q HN 0.397 nan 8.270 nan 0.000 0.511 1001 G N 1.035 109.705 108.800 -0.217 0.000 2.198 1001 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 1001 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 1001 G C 0.231 175.023 174.900 -0.181 0.000 1.025 1001 G CA 0.307 45.262 45.100 -0.242 0.000 0.769 1001 G HN 0.232 nan 8.290 nan 0.000 0.507 1002 V N 0.739 120.553 119.914 -0.165 0.000 2.585 1002 V HA 0.139 4.259 4.120 -0.000 0.000 0.296 1002 V C 1.238 177.306 176.094 -0.043 0.000 1.035 1002 V CA 0.491 62.719 62.300 -0.120 0.000 1.084 1002 V CB 1.253 32.987 31.823 -0.149 0.000 0.953 1002 V HN 0.433 nan 8.190 nan 0.000 0.483 1003 N N 2.762 121.459 118.700 -0.005 0.000 2.294 1003 N HA 0.140 4.880 4.740 -0.000 0.000 0.186 1003 N C -0.330 175.294 175.510 0.189 0.000 1.107 1003 N CA 0.363 53.476 53.050 0.105 0.000 0.884 1003 N CB 1.449 39.989 38.487 0.088 0.000 1.030 1003 N HN 0.456 nan 8.380 nan 0.000 0.482 1004 V N 1.863 121.831 119.914 0.091 0.000 2.686 1004 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 1004 V C -0.588 175.543 176.094 0.061 0.000 1.065 1004 V CA -0.697 61.662 62.300 0.099 0.000 0.894 1004 V CB 2.650 34.466 31.823 -0.011 0.000 1.004 1004 V HN -0.092 nan 8.190 nan 0.000 0.424 1005 I N 3.511 124.136 120.570 0.092 0.000 2.436 1005 I HA 0.733 4.903 4.170 -0.000 0.000 0.289 1005 I C 0.221 176.310 176.117 -0.047 0.000 1.010 1005 I CA -0.621 60.721 61.300 0.070 0.000 1.098 1005 I CB 1.993 40.114 38.000 0.203 0.000 1.266 1005 I HN 0.700 nan 8.210 nan 0.000 0.434 1006 A N 7.793 130.587 122.820 -0.043 0.000 2.273 1006 A HA 0.625 4.944 4.320 -0.000 0.000 0.320 1006 A C -0.425 177.081 177.584 -0.132 0.000 1.358 1006 A CA -0.474 51.527 52.037 -0.060 0.000 0.910 1006 A CB 0.628 19.597 19.000 -0.051 0.000 1.159 1006 A HN 0.810 nan 8.150 nan 0.000 0.526 1007 M N 4.396 123.847 119.600 -0.249 0.000 2.055 1007 M HA 0.390 4.870 4.480 -0.000 0.000 0.347 1007 M C -1.161 175.018 176.300 -0.202 0.000 1.123 1007 M CA -0.334 54.667 55.300 -0.498 0.000 1.035 1007 M CB 0.635 32.968 32.600 -0.445 0.000 1.484 1007 M HN 0.299 nan 8.290 nan 0.000 0.428 1008 V N 3.993 123.797 119.914 -0.183 0.000 2.838 1008 V HA 0.332 4.452 4.120 -0.000 0.000 0.356 1008 V C 0.064 176.137 176.094 -0.034 0.000 1.302 1008 V CA -0.123 62.169 62.300 -0.012 0.000 1.495 1008 V CB -0.511 31.320 31.823 0.013 0.000 1.505 1008 V HN 0.953 nan 8.190 nan 0.000 0.574 1009 T N 0.413 114.960 114.554 -0.011 0.000 2.827 1009 T HA 0.651 5.000 4.350 -0.000 0.000 0.328 1009 T C -0.716 174.024 174.700 0.066 0.000 1.598 1009 T CA 0.339 62.444 62.100 0.009 0.000 1.043 1009 T CB 1.688 70.540 68.868 -0.027 0.000 1.447 1009 T HN 0.534 nan 8.240 nan 0.000 0.491 1010 A N 1.601 124.460 122.820 0.065 0.000 2.287 1010 A HA 0.587 4.906 4.320 -0.000 0.000 0.273 1010 A C 1.060 178.703 177.584 0.098 0.000 1.091 1010 A CA -0.064 52.025 52.037 0.086 0.000 0.817 1010 A CB 0.157 19.186 19.000 0.048 0.000 1.069 1010 A HN 0.989 nan 8.150 nan 0.000 0.492 1011 E N -0.160 120.105 120.200 0.108 0.000 2.077 1011 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 1011 E C -0.125 176.501 176.600 0.044 0.000 0.989 1011 E CA 1.519 57.969 56.400 0.084 0.000 0.800 1011 E CB 0.084 29.791 29.700 0.013 0.000 0.746 1011 E HN 0.611 nan 8.360 nan 0.000 0.452 1012 E N 0.117 120.331 120.200 0.023 0.000 2.248 1012 E HA 0.395 4.745 4.350 -0.000 0.000 0.267 1012 E C -1.149 175.453 176.600 0.004 0.000 0.877 1012 E CA -0.547 55.858 56.400 0.010 0.000 0.759 1012 E CB 2.050 31.750 29.700 -0.001 0.000 1.182 1012 E HN 0.160 nan 8.360 nan 0.000 0.418 1013 E N -0.014 120.182 120.200 -0.006 0.000 2.263 1013 E HA 0.528 4.878 4.350 -0.000 0.000 0.268 1013 E C 0.356 176.934 176.600 -0.036 0.000 0.884 1013 E CA -0.568 55.818 56.400 -0.022 0.000 0.766 1013 E CB 2.021 31.704 29.700 -0.029 0.000 1.196 1013 E HN 0.848 nan 8.360 nan 0.000 0.416 1014 G N 2.208 110.985 108.800 -0.039 0.000 2.283 1014 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 1014 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 1014 G C 0.909 175.804 174.900 -0.009 0.000 1.029 1014 G CA 0.723 45.803 45.100 -0.033 0.000 0.840 1014 G HN 1.245 nan 8.290 nan 0.000 0.505 1015 G N -2.741 106.056 108.800 -0.005 0.000 2.162 1015 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.260 1015 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.260 1015 G C 0.321 175.225 174.900 0.005 0.000 0.976 1015 G CA 1.068 46.169 45.100 0.002 0.000 0.655 1015 G HN 1.557 nan 8.290 nan 0.000 0.533 1016 R N -0.123 120.378 120.500 0.001 0.000 2.514 1016 R HA 0.680 5.020 4.340 -0.000 0.000 0.301 1016 R C 0.272 176.576 176.300 0.008 0.000 0.962 1016 R CA -0.036 56.067 56.100 0.005 0.000 0.882 1016 R CB 1.427 31.727 30.300 0.000 0.000 1.143 1016 R HN 0.387 nan 8.270 nan 0.000 0.452 1017 T N 3.648 118.213 114.554 0.018 0.000 2.814 1017 T HA 0.188 4.538 4.350 -0.000 0.000 0.297 1017 T C 0.901 175.618 174.700 0.028 0.000 0.956 1017 T CA -0.439 61.678 62.100 0.030 0.000 1.123 1017 T CB 0.630 69.526 68.868 0.047 0.000 0.902 1017 T HN 0.335 nan 8.240 nan 0.000 0.528 1018 K N 1.249 121.671 120.400 0.036 0.000 2.350 1018 K HA 0.271 4.591 4.320 -0.000 0.000 0.196 1018 K C 0.786 177.430 176.600 0.072 0.000 1.084 1018 K CA 0.189 56.498 56.287 0.037 0.000 0.967 1018 K CB 0.719 33.234 32.500 0.026 0.000 0.950 1018 K HN 0.512 nan 8.250 nan 0.000 0.512 1019 S N -0.061 115.703 115.700 0.107 0.000 2.535 1019 S HA 0.266 4.736 4.470 -0.000 0.000 0.272 1019 S C -1.546 173.155 174.600 0.169 0.000 1.149 1019 S CA -0.680 57.613 58.200 0.155 0.000 0.888 1019 S CB 0.911 64.287 63.200 0.293 0.000 1.110 1019 S HN 0.300 nan 8.310 nan 0.000 0.463 1020 H N 1.622 120.739 119.070 0.078 0.000 2.679 1020 H HA 0.517 5.073 4.556 -0.000 0.000 0.369 1020 H C 0.370 175.758 175.328 0.099 0.000 1.178 1020 H CA 0.221 56.313 56.048 0.072 0.000 1.419 1020 H CB 0.619 30.418 29.762 0.061 0.000 1.458 1020 H HN 0.527 nan 8.280 nan 0.000 0.605 1021 R N 3.324 123.527 120.500 -0.495 0.000 2.325 1021 R HA 0.051 4.391 4.340 -0.000 0.000 0.323 1021 R C -0.714 175.438 176.300 -0.246 0.000 1.177 1021 R CA 0.025 55.783 56.100 -0.569 0.000 1.018 1021 R CB -0.919 28.960 30.300 -0.700 0.000 1.070 1021 R HN 0.746 nan 8.270 nan 0.000 0.495 1022 Y N 1.513 121.850 120.300 0.061 0.000 2.524 1022 Y HA 0.361 4.911 4.550 -0.000 0.000 0.266 1022 Y C -0.769 175.306 175.900 0.292 0.000 1.180 1022 Y CA -1.473 56.676 58.100 0.083 0.000 1.244 1022 Y CB -0.387 37.969 38.460 -0.173 0.000 1.125 1022 Y HN 0.452 nan 8.280 nan 0.000 0.524 1023 W N -0.492 120.688 121.300 -0.201 0.000 2.950 1023 W HA 0.804 5.464 4.660 -0.000 0.000 0.340 1023 W C -3.213 173.327 176.519 0.034 0.000 1.139 1023 W CA -3.248 54.101 57.345 0.006 0.000 1.188 1023 W CB 0.704 30.047 29.460 -0.194 0.000 1.426 1023 W HN -0.345 nan 8.180 nan 0.000 0.531 1024 P HA 0.151 nan 4.420 nan 0.000 0.265 1024 P C 0.255 177.414 177.300 -0.236 0.000 1.193 1024 P CA 0.370 63.441 63.100 -0.048 0.000 0.765 1024 P CB 0.303 32.024 31.700 0.035 0.000 0.823 1030 H N 1.036 120.092 119.070 -0.024 0.000 2.459 1030 H HA 0.259 4.815 4.556 -0.000 0.000 0.332 1030 H C -0.005 175.306 175.328 -0.028 0.000 1.094 1030 H CA 0.294 56.326 56.048 -0.027 0.000 1.224 1030 H CB 2.068 31.808 29.762 -0.035 0.000 1.449 1030 H HN 0.258 nan 8.280 nan 0.000 0.484 1031 S N 1.008 116.762 115.700 0.091 0.000 2.582 1031 S HA 0.126 4.596 4.470 -0.000 0.000 0.234 1031 S C 0.551 175.172 174.600 0.034 0.000 0.961 1031 S CA -0.515 57.712 58.200 0.044 0.000 0.953 1031 S CB -0.036 63.182 63.200 0.031 0.000 0.800 1031 S HN 0.531 nan 8.310 nan 0.000 0.471 1032 S N 0.285 116.004 115.700 0.031 0.000 2.599 1032 S HA 0.930 5.400 4.470 -0.000 0.000 0.294 1032 S C -0.691 173.877 174.600 -0.054 0.000 1.094 1032 S CA -0.564 57.632 58.200 -0.007 0.000 0.931 1032 S CB 1.831 65.017 63.200 -0.023 0.000 1.093 1032 S HN 0.985 nan 8.310 nan 0.000 0.488 1033 A N 1.102 123.867 122.820 -0.092 0.000 2.574 1033 A HA 0.769 5.088 4.320 -0.000 0.000 0.297 1033 A C -0.661 176.712 177.584 -0.351 0.000 1.062 1033 A CA -0.798 51.085 52.037 -0.257 0.000 0.686 1033 A CB 1.527 20.325 19.000 -0.337 0.000 1.285 1033 A HN 0.805 nan 8.150 nan 0.000 0.403 1034 T N 2.062 116.372 114.554 -0.408 0.000 2.770 1034 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 1034 T C -1.412 173.092 174.700 -0.326 0.000 0.988 1034 T CA 0.247 62.190 62.100 -0.263 0.000 0.957 1034 T CB 0.044 68.823 68.868 -0.149 0.000 0.930 1034 T HN 0.360 nan 8.240 nan 0.000 0.443 1035 Y N 2.281 122.667 120.300 0.142 0.000 2.417 1035 Y HA 0.509 5.059 4.550 -0.000 0.000 0.336 1035 Y C 1.386 177.478 175.900 0.321 0.000 0.961 1035 Y CA -0.272 57.993 58.100 0.276 0.000 1.215 1035 Y CB 0.801 39.545 38.460 0.474 0.000 1.120 1035 Y HN 0.987 nan 8.280 nan 0.000 0.499 1036 G N 1.619 110.596 108.800 0.295 0.000 2.634 1036 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.318 1036 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.318 1036 G C 0.881 175.832 174.900 0.085 0.000 1.207 1036 G CA 0.740 45.962 45.100 0.204 0.000 0.987 1036 G HN 0.400 nan 8.290 nan 0.000 0.547 1037 K N 0.084 120.494 120.400 0.016 0.000 2.410 1037 K HA 0.498 4.818 4.320 -0.000 0.000 0.200 1037 K C -0.186 176.038 176.600 -0.625 0.000 1.023 1037 K CA 0.432 56.521 56.287 -0.329 0.000 1.149 1037 K CB -0.157 32.087 32.500 -0.426 0.000 0.859 1037 K HN 0.376 nan 8.250 nan 0.000 0.514 1038 F N 1.143 121.133 119.950 0.067 0.000 2.477 1038 F HA 0.403 4.930 4.527 -0.000 0.000 0.335 1038 F C 0.172 175.946 175.800 -0.043 0.000 1.130 1038 F CA -1.219 56.781 58.000 -0.000 0.000 0.948 1038 F CB 1.582 40.618 39.000 0.060 0.000 1.154 1038 F HN -0.216 nan 8.300 nan 0.000 0.439 1039 K N 3.547 123.966 120.400 0.031 0.000 2.227 1039 K HA 0.652 4.971 4.320 -0.000 0.000 0.280 1039 K C -1.377 175.195 176.600 -0.047 0.000 1.041 1039 K CA -0.363 55.909 56.287 -0.026 0.000 0.905 1039 K CB 1.036 33.500 32.500 -0.059 0.000 1.068 1039 K HN 0.528 nan 8.250 nan 0.000 0.470 1040 V N 3.713 123.591 119.914 -0.060 0.000 2.448 1040 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 1040 V C -0.513 175.564 176.094 -0.027 0.000 1.025 1040 V CA -0.720 61.510 62.300 -0.117 0.000 0.859 1040 V CB 1.840 33.526 31.823 -0.227 0.000 0.988 1040 V HN 0.845 nan 8.190 nan 0.000 0.431 1041 T N 2.779 117.313 114.554 -0.033 0.000 2.812 1041 T HA 0.358 4.708 4.350 -0.000 0.000 0.282 1041 T C -0.014 174.673 174.700 -0.022 0.000 0.990 1041 T CA -0.358 61.736 62.100 -0.011 0.000 0.960 1041 T CB 1.443 70.306 68.868 -0.009 0.000 0.948 1041 T HN 0.636 nan 8.240 nan 0.000 0.438 1042 T N 4.552 119.105 114.554 -0.000 0.000 2.780 1042 T HA 0.244 4.594 4.350 -0.000 0.000 0.294 1042 T C 0.977 175.646 174.700 -0.051 0.000 0.949 1042 T CA -0.662 61.424 62.100 -0.024 0.000 1.074 1042 T CB 0.889 69.784 68.868 0.044 0.000 0.910 1042 T HN 0.348 nan 8.240 nan 0.000 0.501 1043 K N 2.245 122.554 120.400 -0.152 0.000 2.225 1043 K HA 0.266 4.586 4.320 -0.000 0.000 0.204 1043 K C 0.315 176.963 176.600 0.079 0.000 1.047 1043 K CA 0.857 57.116 56.287 -0.047 0.000 0.970 1043 K CB 0.300 32.783 32.500 -0.029 0.000 0.939 1043 K HN 0.698 nan 8.250 nan 0.000 0.472 1044 F N -0.969 118.976 119.950 -0.009 0.000 2.686 1044 F HA 0.645 5.172 4.527 -0.000 0.000 0.311 1044 F C -0.914 174.915 175.800 0.048 0.000 1.128 1044 F CA -1.447 56.564 58.000 0.018 0.000 0.946 1044 F CB 1.459 40.466 39.000 0.011 0.000 1.336 1044 F HN -0.234 nan 8.300 nan 0.000 0.457 1045 R N 0.492 121.169 120.500 0.295 0.000 2.566 1045 R HA 0.630 4.970 4.340 -0.000 0.000 0.271 1045 R C -1.992 174.463 176.300 0.259 0.000 1.071 1045 R CA -0.493 55.750 56.100 0.238 0.000 0.915 1045 R CB 2.474 32.868 30.300 0.157 0.000 1.228 1045 R HN 0.941 nan 8.270 nan 0.000 0.449 1046 T N 2.396 117.113 114.554 0.271 0.000 2.786 1046 T HA 0.179 4.528 4.350 -0.000 0.000 0.283 1046 T C -1.309 173.486 174.700 0.158 0.000 0.992 1046 T CA -0.482 61.743 62.100 0.208 0.000 0.954 1046 T CB 1.247 70.258 68.868 0.239 0.000 0.934 1046 T HN 0.419 nan 8.240 nan 0.000 0.440 1047 D N 1.602 122.056 120.400 0.091 0.000 2.349 1047 D HA 0.315 4.955 4.640 -0.000 0.000 0.232 1047 D C 0.192 176.464 176.300 -0.047 0.000 1.071 1047 D CA -0.533 53.489 54.000 0.036 0.000 0.832 1047 D CB 1.121 41.944 40.800 0.038 0.000 1.086 1047 D HN 0.309 nan 8.370 nan 0.000 0.504 1048 S N 2.007 117.596 115.700 -0.185 0.000 2.583 1048 S HA 0.170 4.640 4.470 -0.000 0.000 0.239 1048 S C 1.384 175.796 174.600 -0.313 0.000 0.966 1048 S CA -0.142 57.860 58.200 -0.329 0.000 0.973 1048 S CB 0.107 62.877 63.200 -0.717 0.000 0.794 1048 S HN 0.539 nan 8.310 nan 0.000 0.463 1049 V N -0.304 119.503 119.914 -0.179 0.000 0.550 1049 V HA -0.444 3.675 4.120 -0.000 0.000 0.092 1049 V C 2.119 178.137 176.094 -0.127 0.000 2.065 1049 V CA 1.960 64.192 62.300 -0.114 0.000 3.496 1049 V CB -2.353 29.424 31.823 -0.077 0.000 0.788 1049 V HN 0.760 nan 8.190 nan 0.000 0.820 1050 C N 0.886 120.098 119.300 -0.147 0.000 2.500 1050 C HA 0.534 4.994 4.460 -0.000 0.000 0.273 1050 C C 0.949 175.920 174.990 -0.032 0.000 1.428 1050 C CA 0.736 59.703 59.018 -0.085 0.000 1.766 1050 C CB -1.763 26.043 27.740 0.110 0.000 1.817 1050 C HN 1.161 nan 8.230 nan 0.000 0.543 1051 Y N -1.854 118.452 120.300 0.010 0.000 2.689 1051 Y HA 0.756 5.306 4.550 -0.000 0.000 0.333 1051 Y C -0.759 175.215 175.900 0.122 0.000 1.208 1051 Y CA -1.072 57.061 58.100 0.056 0.000 1.055 1051 Y CB 0.632 39.219 38.460 0.211 0.000 1.304 1051 Y HN 0.134 nan 8.280 nan 0.000 0.455 1052 A N 0.738 123.769 122.820 0.352 0.000 2.455 1052 A HA 0.768 5.088 4.320 -0.000 0.000 0.300 1052 A C -1.368 176.433 177.584 0.361 0.000 1.040 1052 A CA -0.808 51.394 52.037 0.276 0.000 0.697 1052 A CB 1.595 20.712 19.000 0.196 0.000 1.265 1052 A HN 0.739 nan 8.150 nan 0.000 0.407 1053 T N 2.354 117.123 114.554 0.359 0.000 2.770 1053 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 1053 T C -0.346 174.541 174.700 0.311 0.000 0.988 1053 T CA -0.061 62.270 62.100 0.385 0.000 0.957 1053 T CB 1.076 70.231 68.868 0.478 0.000 0.930 1053 T HN 0.600 nan 8.240 nan 0.000 0.443 1054 T N 2.446 117.123 114.554 0.204 0.000 2.807 1054 T HA 0.591 4.940 4.350 -0.000 0.000 0.279 1054 T C 0.584 175.093 174.700 -0.318 0.000 0.993 1054 T CA -0.749 61.335 62.100 -0.026 0.000 0.970 1054 T CB 1.457 70.324 68.868 -0.002 0.000 0.950 1054 T HN 0.671 nan 8.240 nan 0.000 0.441 1055 G N 2.915 111.099 108.800 -1.028 0.000 2.320 1055 G HA2 0.598 4.558 3.960 -0.000 0.000 0.300 1055 G HA3 0.598 4.558 3.960 -0.000 0.000 0.300 1055 G C -0.642 173.750 174.900 -0.847 0.000 1.126 1055 G CA -0.490 43.708 45.100 -1.503 0.000 0.896 1055 G HN 0.646 nan 8.290 nan 0.000 0.436 1056 L N 1.847 122.779 121.223 -0.485 0.000 2.334 1056 L HA 0.554 4.894 4.340 -0.000 0.000 0.276 1056 L C 0.274 177.049 176.870 -0.158 0.000 1.014 1056 L CA -1.008 53.701 54.840 -0.218 0.000 0.815 1056 L CB 2.391 44.425 42.059 -0.041 0.000 1.268 1056 L HN 0.345 nan 8.230 nan 0.000 0.428 1057 K N 2.240 122.587 120.400 -0.089 0.000 2.235 1057 K HA 0.582 4.901 4.320 -0.000 0.000 0.266 1057 K C -1.496 175.103 176.600 -0.002 0.000 0.980 1057 K CA -0.487 55.790 56.287 -0.017 0.000 0.849 1057 K CB 1.778 34.279 32.500 0.002 0.000 1.098 1057 K HN 0.376 nan 8.250 nan 0.000 0.445 1058 V N 4.807 124.767 119.914 0.077 0.000 2.417 1058 V HA 0.341 4.460 4.120 -0.000 0.000 0.291 1058 V C -0.401 175.826 176.094 0.222 0.000 1.024 1058 V CA -0.796 61.562 62.300 0.097 0.000 0.861 1058 V CB 1.505 33.430 31.823 0.170 0.000 0.985 1058 V HN 0.698 nan 8.190 nan 0.000 0.436 1059 K N 2.948 123.414 120.400 0.110 0.000 2.358 1059 K HA 0.424 4.744 4.320 -0.000 0.000 0.260 1059 K C -0.901 175.642 176.600 -0.095 0.000 0.956 1059 K CA -0.801 55.511 56.287 0.040 0.000 0.834 1059 K CB 0.946 33.446 32.500 -0.001 0.000 1.102 1059 K HN 0.834 nan 8.250 nan 0.000 0.431 1060 H N 5.344 124.113 119.070 -0.502 0.000 2.934 1060 H HA 0.118 4.674 4.556 -0.000 0.000 0.273 1060 H C 0.723 175.766 175.328 -0.476 0.000 1.121 1060 H CA -0.060 55.512 56.048 -0.792 0.000 1.451 1060 H CB 0.365 29.351 29.762 -1.294 0.000 1.469 1060 H HN 0.694 nan 8.280 nan 0.000 0.476 1061 L N 4.449 125.306 121.223 -0.610 0.000 2.201 1061 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 1061 L C 2.862 179.438 176.870 -0.490 0.000 1.105 1061 L CA 1.088 55.666 54.840 -0.436 0.000 0.775 1061 L CB -0.656 41.205 42.059 -0.329 0.000 0.913 1061 L HN 0.605 nan 8.230 nan 0.000 0.440 1062 L N -0.946 119.797 121.223 -0.799 0.000 2.093 1062 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 1062 L C 2.636 179.271 176.870 -0.390 0.000 1.085 1062 L CA 2.468 56.964 54.840 -0.572 0.000 0.755 1062 L CB -1.468 40.230 42.059 -0.603 0.000 0.904 1062 L HN 0.535 nan 8.230 nan 0.000 0.435 1063 S N -2.686 112.752 115.700 -0.436 0.000 2.502 1063 S HA 0.403 4.873 4.470 -0.000 0.000 0.215 1063 S C 1.779 176.336 174.600 -0.071 0.000 1.009 1063 S CA 1.163 59.286 58.200 -0.127 0.000 0.908 1063 S CB 0.357 63.601 63.200 0.074 0.000 0.801 1063 S HN 2.159 nan 8.310 nan 0.000 0.505 1064 G N 1.040 109.763 108.800 -0.129 0.000 2.184 1064 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 1064 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 1064 G C -0.064 174.858 174.900 0.037 0.000 0.975 1064 G CA 0.344 45.412 45.100 -0.054 0.000 0.642 1064 G HN 0.622 nan 8.290 nan 0.000 0.536 1065 Q N 0.341 120.211 119.800 0.117 0.000 2.394 1065 Q HA 0.550 4.889 4.340 -0.000 0.000 0.248 1065 Q C 0.144 176.351 176.000 0.346 0.000 0.992 1065 Q CA 0.414 56.381 55.803 0.274 0.000 0.888 1065 Q CB 0.677 29.700 28.738 0.475 0.000 1.257 1065 Q HN 0.616 nan 8.270 nan 0.000 0.462 1066 E N 0.932 121.352 120.200 0.367 0.000 2.343 1066 E HA 0.558 4.908 4.350 -0.000 0.000 0.270 1066 E C -1.130 175.673 176.600 0.338 0.000 0.895 1066 E CA -0.794 55.812 56.400 0.342 0.000 0.767 1066 E CB 2.603 32.413 29.700 0.183 0.000 1.248 1066 E HN 0.295 nan 8.360 nan 0.000 0.440 1067 R N 0.800 121.494 120.500 0.323 0.000 2.626 1067 R HA 0.341 4.681 4.340 -0.000 0.000 0.274 1067 R C -1.315 175.078 176.300 0.157 0.000 1.031 1067 R CA -0.438 55.778 56.100 0.194 0.000 0.898 1067 R CB 2.049 32.415 30.300 0.111 0.000 1.222 1067 R HN 0.491 nan 8.270 nan 0.000 0.455 1068 T N 2.823 117.450 114.554 0.121 0.000 2.794 1068 T HA 0.307 4.657 4.350 -0.000 0.000 0.296 1068 T C -0.498 174.261 174.700 0.098 0.000 0.949 1068 T CA -0.212 61.925 62.100 0.061 0.000 1.101 1068 T CB 1.029 69.941 68.868 0.073 0.000 0.905 1068 T HN 0.209 nan 8.240 nan 0.000 0.516 1069 V N 3.903 123.837 119.914 0.035 0.000 2.495 1069 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 1069 V C -0.925 175.184 176.094 0.025 0.000 1.031 1069 V CA -1.122 61.272 62.300 0.157 0.000 0.871 1069 V CB 1.626 33.627 31.823 0.296 0.000 0.988 1069 V HN 0.864 nan 8.190 nan 0.000 0.432 1070 W N 2.980 124.363 121.300 0.138 0.000 2.361 1070 W HA 0.543 5.203 4.660 -0.000 0.000 0.309 1070 W C 0.072 176.665 176.519 0.122 0.000 1.122 1070 W CA -0.283 57.136 57.345 0.124 0.000 1.208 1070 W CB 0.668 30.204 29.460 0.126 0.000 1.246 1070 W HN 0.638 nan 8.180 nan 0.000 0.490 1071 H N 3.733 122.896 119.070 0.155 0.000 2.595 1071 H HA 0.498 5.054 4.556 -0.000 0.000 0.313 1071 H C -1.027 174.339 175.328 0.063 0.000 1.023 1071 H CA -0.483 55.578 56.048 0.023 0.000 1.218 1071 H CB 0.545 30.171 29.762 -0.226 0.000 1.403 1071 H HN 0.366 nan 8.280 nan 0.000 0.477 1072 L N 5.717 126.845 121.223 -0.158 0.000 2.295 1072 L HA 0.335 4.674 4.340 -0.000 0.000 0.281 1072 L C -0.358 176.552 176.870 0.066 0.000 1.018 1072 L CA -0.480 54.402 54.840 0.071 0.000 0.841 1072 L CB 1.459 43.554 42.059 0.061 0.000 1.218 1072 L HN 0.612 nan 8.230 nan 0.000 0.424 1073 Q N 3.036 122.905 119.800 0.115 0.000 2.325 1073 Q HA 0.259 4.599 4.340 -0.000 0.000 0.262 1073 Q C -1.493 174.562 176.000 0.092 0.000 0.968 1073 Q CA -0.685 55.149 55.803 0.051 0.000 0.877 1073 Q CB 1.796 30.591 28.738 0.096 0.000 1.253 1073 Q HN 0.549 nan 8.270 nan 0.000 0.448 1074 Y N 3.138 123.250 120.300 -0.314 0.000 2.336 1074 Y HA 0.133 4.683 4.550 -0.000 0.000 0.335 1074 Y C 0.700 176.546 175.900 -0.091 0.000 1.046 1074 Y CA 0.447 58.267 58.100 -0.466 0.000 1.198 1074 Y CB 1.110 39.050 38.460 -0.866 0.000 1.182 1074 Y HN 0.734 nan 8.280 nan 0.000 0.502 1075 T N -0.549 113.744 114.554 -0.437 0.000 3.040 1075 T HA 0.103 4.453 4.350 -0.000 0.000 0.266 1075 T C 0.557 175.040 174.700 -0.361 0.000 1.005 1075 T CA 0.065 62.011 62.100 -0.256 0.000 0.906 1075 T CB 0.071 68.876 68.868 -0.104 0.000 1.082 1075 T HN 0.580 nan 8.240 nan 0.000 0.531 1076 D N 0.101 120.019 120.400 -0.803 0.000 2.339 1076 D HA 0.118 4.758 4.640 -0.000 0.000 0.217 1076 D C -0.403 175.758 176.300 -0.232 0.000 1.050 1076 D CA -0.413 53.284 54.000 -0.506 0.000 0.856 1076 D CB 0.058 40.556 40.800 -0.502 0.000 0.922 1076 D HN 0.436 nan 8.370 nan 0.000 0.518 1077 W N 3.278 124.444 121.300 -0.223 0.000 2.368 1077 W HA 0.185 4.845 4.660 -0.000 0.000 0.316 1077 W C -2.123 174.343 176.519 -0.089 0.000 1.375 1077 W CA -1.669 55.659 57.345 -0.029 0.000 1.261 1077 W CB 0.485 29.980 29.460 0.059 0.000 1.298 1077 W HN 0.022 nan 8.180 nan 0.000 0.539 1078 P HA 0.028 nan 4.420 nan 0.000 0.274 1078 P C 0.331 177.684 177.300 0.087 0.000 1.256 1078 P CA 0.112 63.214 63.100 0.003 0.000 0.795 1078 P CB 1.254 32.903 31.700 -0.085 0.000 1.038 1079 D N -1.517 118.847 120.400 -0.059 0.000 2.178 1079 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 1079 D C 0.481 176.539 176.300 -0.403 0.000 0.980 1079 D CA 1.695 55.544 54.000 -0.252 0.000 0.842 1079 D CB -0.158 40.392 40.800 -0.417 0.000 0.948 1079 D HN 0.442 nan 8.370 nan 0.000 0.472 1080 H N -1.648 117.469 119.070 0.079 0.000 2.690 1080 H HA 0.515 5.071 4.556 -0.000 0.000 0.368 1080 H C 1.245 176.606 175.328 0.055 0.000 1.150 1080 H CA -0.079 56.010 56.048 0.069 0.000 1.174 1080 H CB 1.794 31.577 29.762 0.035 0.000 1.684 1080 H HN 0.161 nan 8.280 nan 0.000 0.538 1081 G N 0.574 109.492 108.800 0.196 0.000 2.509 1081 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.259 1081 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.259 1081 G C -0.551 174.354 174.900 0.008 0.000 1.169 1081 G CA 0.056 45.206 45.100 0.083 0.000 0.953 1081 G HN 0.863 nan 8.290 nan 0.000 0.563 1082 C N 0.705 119.835 119.300 -0.285 0.000 3.171 1082 C HA 0.744 5.204 4.460 -0.000 0.000 0.308 1082 C C -2.381 172.033 174.990 -0.960 0.000 1.334 1082 C CA -0.594 57.887 59.018 -0.895 0.000 1.473 1082 C CB 1.598 28.849 27.740 -0.814 0.000 1.866 1082 C HN 0.800 nan 8.230 nan 0.000 0.465 1083 P HA 0.130 nan 4.420 nan 0.000 0.268 1083 P C 0.603 177.739 177.300 -0.274 0.000 1.205 1083 P CA 0.462 63.137 63.100 -0.709 0.000 0.771 1083 P CB 0.539 31.889 31.700 -0.583 0.000 0.858 1084 E N 1.362 121.487 120.200 -0.126 0.000 2.158 1084 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 1084 E C 0.495 177.133 176.600 0.063 0.000 0.982 1084 E CA 0.819 57.211 56.400 -0.014 0.000 0.823 1084 E CB -0.590 29.098 29.700 -0.020 0.000 0.766 1084 E HN 0.523 nan 8.360 nan 0.000 0.468 1085 D N 0.317 120.765 120.400 0.081 0.000 2.517 1085 D HA 0.096 4.736 4.640 -0.000 0.000 0.220 1085 D C 0.971 177.416 176.300 0.240 0.000 1.158 1085 D CA -0.061 54.023 54.000 0.139 0.000 0.992 1085 D CB 0.566 41.444 40.800 0.129 0.000 1.058 1085 D HN 0.118 nan 8.370 nan 0.000 0.516 1086 V N 3.253 123.299 119.914 0.220 0.000 2.407 1086 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 1086 V C 2.448 178.683 176.094 0.235 0.000 1.055 1086 V CA 1.368 63.799 62.300 0.219 0.000 1.049 1086 V CB -0.347 31.514 31.823 0.063 0.000 0.662 1086 V HN 0.535 nan 8.190 nan 0.000 0.455 1087 Q N 0.331 120.247 119.800 0.194 0.000 2.124 1087 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 1087 Q C 2.453 178.606 176.000 0.256 0.000 0.977 1087 Q CA 1.890 57.806 55.803 0.190 0.000 0.850 1087 Q CB -0.800 28.024 28.738 0.144 0.000 0.901 1087 Q HN 0.693 nan 8.270 nan 0.000 0.429 1088 G N -0.038 108.946 108.800 0.306 0.000 2.422 1088 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 1088 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 1088 G C 1.310 176.536 174.900 0.543 0.000 1.146 1088 G CA 0.435 45.783 45.100 0.414 0.000 0.769 1088 G HN 0.342 nan 8.290 nan 0.000 0.547 1089 F N 0.761 120.923 119.950 0.355 0.000 2.163 1089 F HA 0.136 4.663 4.527 -0.000 0.000 0.297 1089 F C 2.478 178.370 175.800 0.154 0.000 1.094 1089 F CA 0.808 58.934 58.000 0.210 0.000 1.290 1089 F CB -0.014 39.113 39.000 0.211 0.000 1.017 1089 F HN 0.023 nan 8.300 nan 0.000 0.483 1090 L N -0.627 120.733 121.223 0.229 0.000 2.042 1090 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 1090 L C 2.501 179.401 176.870 0.049 0.000 1.076 1090 L CA 1.550 56.451 54.840 0.101 0.000 0.749 1090 L CB -0.831 41.326 42.059 0.165 0.000 0.893 1090 L HN 0.071 nan 8.230 nan 0.000 0.432 1091 S N -1.392 114.394 115.700 0.143 0.000 2.382 1091 S HA -0.236 4.234 4.470 -0.000 0.000 0.228 1091 S C 1.802 176.366 174.600 -0.060 0.000 1.027 1091 S CA 1.139 59.432 58.200 0.155 0.000 0.991 1091 S CB -0.405 63.006 63.200 0.351 0.000 0.823 1091 S HN 0.434 nan 8.310 nan 0.000 0.469 1092 Y N 2.102 122.194 120.300 -0.347 0.000 2.145 1092 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 1092 Y C 1.952 177.525 175.900 -0.546 0.000 1.145 1092 Y CA 1.301 58.946 58.100 -0.758 0.000 1.148 1092 Y CB -0.255 37.877 38.460 -0.546 0.000 0.981 1092 Y HN 0.125 nan 8.280 nan 0.000 0.507 1093 L N 0.222 121.128 121.223 -0.528 0.000 2.042 1093 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 1093 L C 2.318 179.000 176.870 -0.313 0.000 1.076 1093 L CA 1.786 56.340 54.840 -0.476 0.000 0.749 1093 L CB -0.536 41.319 42.059 -0.340 0.000 0.893 1093 L HN 0.336 nan 8.230 nan 0.000 0.432 1094 E N -0.318 119.761 120.200 -0.203 0.000 2.110 1094 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 1094 E C 2.028 178.540 176.600 -0.147 0.000 0.988 1094 E CA 1.201 57.537 56.400 -0.106 0.000 0.804 1094 E CB 0.028 29.721 29.700 -0.013 0.000 0.745 1094 E HN 0.364 nan 8.360 nan 0.000 0.458 1095 E N 1.193 121.254 120.200 -0.232 0.000 2.077 1095 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 1095 E C 1.851 178.287 176.600 -0.274 0.000 0.989 1095 E CA 1.007 57.280 56.400 -0.212 0.000 0.800 1095 E CB -0.156 29.378 29.700 -0.276 0.000 0.746 1095 E HN 0.221 nan 8.360 nan 0.000 0.452 1096 I N 0.282 120.606 120.570 -0.409 0.000 2.163 1096 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 1096 I C 2.718 178.685 176.117 -0.251 0.000 1.085 1096 I CA 1.648 62.731 61.300 -0.361 0.000 1.347 1096 I CB -0.673 37.068 38.000 -0.430 0.000 1.044 1096 I HN 0.215 nan 8.210 nan 0.000 0.408 1097 Q N 0.157 119.841 119.800 -0.193 0.000 2.061 1097 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 1097 Q C 2.465 178.370 176.000 -0.158 0.000 0.984 1097 Q CA 2.279 58.011 55.803 -0.118 0.000 0.846 1097 Q CB -0.649 28.059 28.738 -0.050 0.000 0.902 1097 Q HN 0.661 nan 8.270 nan 0.000 0.421 1098 S N -1.150 114.451 115.700 -0.165 0.000 2.359 1098 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 1098 S C 1.894 176.260 174.600 -0.391 0.000 1.035 1098 S CA 1.787 59.885 58.200 -0.170 0.000 1.018 1098 S CB -0.527 62.619 63.200 -0.089 0.000 0.876 1098 S HN 0.507 nan 8.310 nan 0.000 0.448 1099 V N 2.221 121.820 119.914 -0.526 0.000 2.453 1099 V HA -0.044 4.076 4.120 -0.000 0.000 0.247 1099 V C 2.698 178.265 176.094 -0.878 0.000 1.048 1099 V CA 1.938 63.616 62.300 -1.037 0.000 1.049 1099 V CB -0.785 30.640 31.823 -0.664 0.000 0.672 1099 V HN 0.472 nan 8.190 nan 0.000 0.457 1100 R N 0.298 120.514 120.500 -0.473 0.000 2.081 1100 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 1100 R C 2.524 178.629 176.300 -0.325 0.000 1.131 1100 R CA 1.985 57.883 56.100 -0.337 0.000 0.960 1100 R CB -0.278 29.889 30.300 -0.223 0.000 0.856 1100 R HN 0.440 nan 8.270 nan 0.000 0.436 1101 R N -0.083 120.241 120.500 -0.292 0.000 2.070 1101 R HA -0.200 4.140 4.340 -0.000 0.000 0.233 1101 R C 2.490 178.687 176.300 -0.171 0.000 1.137 1101 R CA 2.227 58.212 56.100 -0.192 0.000 0.945 1101 R CB -0.462 29.766 30.300 -0.119 0.000 0.845 1101 R HN 0.536 nan 8.270 nan 0.000 0.430 1102 H N -0.692 118.270 119.070 -0.181 0.000 2.423 1102 H HA -0.010 4.546 4.556 -0.000 0.000 0.297 1102 H C 1.851 177.084 175.328 -0.158 0.000 1.075 1102 H CA 1.745 57.691 56.048 -0.169 0.000 1.342 1102 H CB -0.933 28.714 29.762 -0.191 0.000 1.395 1102 H HN 0.314 nan 8.280 nan 0.000 0.530 1103 T N -2.235 112.226 114.554 -0.156 0.000 2.962 1103 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 1103 T C 1.310 175.953 174.700 -0.095 0.000 1.088 1103 T CA 1.015 63.089 62.100 -0.044 0.000 1.127 1103 T CB -0.224 68.581 68.868 -0.106 0.000 0.883 1103 T HN 0.328 nan 8.240 nan 0.000 0.493 1104 N N 1.297 119.889 118.700 -0.180 0.000 2.270 1104 N HA 0.145 4.885 4.740 -0.000 0.000 0.198 1104 N C 1.833 177.225 175.510 -0.197 0.000 1.117 1104 N CA 0.650 53.539 53.050 -0.268 0.000 0.845 1104 N CB 0.248 38.460 38.487 -0.459 0.000 0.980 1104 N HN 0.681 nan 8.380 nan 0.000 0.486 1105 S N 0.195 115.835 115.700 -0.099 0.000 2.383 1105 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 1105 S C 1.687 176.255 174.600 -0.053 0.000 1.030 1105 S CA 0.826 58.991 58.200 -0.058 0.000 1.002 1105 S CB -0.126 63.065 63.200 -0.015 0.000 0.829 1105 S HN 0.101 nan 8.310 nan 0.000 0.467 1106 M N 1.081 120.650 119.600 -0.052 0.000 2.619 1106 M HA 0.301 4.781 4.480 -0.000 0.000 0.251 1106 M C 1.460 177.729 176.300 -0.052 0.000 1.106 1106 M CA 0.489 55.766 55.300 -0.038 0.000 1.086 1106 M CB -1.231 31.356 32.600 -0.022 0.000 1.465 1106 M HN 0.363 nan 8.290 nan 0.000 0.506 1107 L N -0.530 120.637 121.223 -0.093 0.000 2.567 1107 L HA 0.088 4.428 4.340 -0.000 0.000 0.225 1107 L C 0.430 177.287 176.870 -0.022 0.000 1.119 1107 L CA -0.041 54.749 54.840 -0.083 0.000 0.871 1107 L CB -0.238 41.702 42.059 -0.199 0.000 1.036 1107 L HN 0.249 nan 8.230 nan 0.000 0.459 1108 E N 0.879 121.063 120.200 -0.026 0.000 2.415 1108 E HA 0.170 4.520 4.350 -0.000 0.000 0.263 1108 E C 1.026 177.630 176.600 0.007 0.000 0.995 1108 E CA 0.633 57.036 56.400 0.006 0.000 0.915 1108 E CB 0.454 30.151 29.700 -0.006 0.000 0.951 1108 E HN 0.314 nan 8.360 nan 0.000 0.449 1109 G N 2.820 111.628 108.800 0.013 0.000 2.148 1109 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 1109 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 1109 G C 0.355 175.257 174.900 0.003 0.000 0.981 1109 G CA 0.575 45.678 45.100 0.004 0.000 0.670 1109 G HN 0.669 nan 8.290 nan 0.000 0.528 1110 T N -4.936 109.624 114.554 0.010 0.000 2.910 1110 T HA 0.793 5.142 4.350 -0.000 0.000 0.287 1110 T C 0.710 175.415 174.700 0.007 0.000 1.050 1110 T CA 0.712 62.816 62.100 0.006 0.000 1.011 1110 T CB 1.880 70.751 68.868 0.004 0.000 1.195 1110 T HN 1.111 nan 8.240 nan 0.000 0.540 1111 K N 0.393 120.792 120.400 -0.002 0.000 2.410 1111 K HA 0.340 4.660 4.320 -0.000 0.000 0.200 1111 K C 0.436 177.035 176.600 -0.002 0.000 1.023 1111 K CA -0.352 55.928 56.287 -0.012 0.000 1.149 1111 K CB -1.085 31.403 32.500 -0.020 0.000 0.859 1111 K HN 0.707 nan 8.250 nan 0.000 0.514 1112 N N 1.904 120.614 118.700 0.017 0.000 2.454 1112 N HA 0.044 4.784 4.740 -0.000 0.000 0.260 1112 N C 0.229 175.779 175.510 0.068 0.000 1.218 1112 N CA -0.130 52.933 53.050 0.022 0.000 0.904 1112 N CB 0.827 39.318 38.487 0.007 0.000 1.065 1112 N HN 0.444 nan 8.380 nan 0.000 0.462 1113 R N 1.921 122.442 120.500 0.036 0.000 2.489 1113 R HA 0.106 4.445 4.340 -0.000 0.000 0.287 1113 R C -0.236 176.134 176.300 0.117 0.000 1.053 1113 R CA -0.318 55.810 56.100 0.047 0.000 1.036 1113 R CB -0.994 29.309 30.300 0.004 0.000 0.966 1113 R HN 0.605 nan 8.270 nan 0.000 0.432 1114 H N 3.587 122.599 119.070 -0.096 0.000 2.803 1114 H HA 0.220 4.776 4.556 -0.000 0.000 0.330 1114 H C -1.559 173.711 175.328 -0.096 0.000 1.057 1114 H CA -1.474 54.504 56.048 -0.116 0.000 1.458 1114 H CB 1.023 30.683 29.762 -0.171 0.000 1.470 1114 H HN 0.610 nan 8.280 nan 0.000 0.560 1115 P HA 0.094 nan 4.420 nan 0.000 0.274 1115 P C -2.609 174.599 177.300 -0.153 0.000 1.246 1115 P CA -1.542 61.512 63.100 -0.076 0.000 0.795 1115 P CB 0.329 31.961 31.700 -0.114 0.000 1.006 1116 P HA 0.218 nan 4.420 nan 0.000 0.274 1116 P C -0.121 177.011 177.300 -0.281 0.000 1.237 1116 P CA -0.186 62.611 63.100 -0.504 0.000 0.793 1116 P CB 0.545 31.675 31.700 -0.949 0.000 0.977 1117 I N -1.253 119.186 120.570 -0.219 0.000 2.488 1117 I HA 0.464 4.634 4.170 -0.000 0.000 0.299 1117 I C -0.393 175.695 176.117 -0.047 0.000 0.984 1117 I CA -1.193 60.044 61.300 -0.105 0.000 1.250 1117 I CB 1.507 39.474 38.000 -0.055 0.000 1.389 1117 I HN -0.068 nan 8.210 nan 0.000 0.488 1118 V N 6.218 126.108 119.914 -0.040 0.000 2.498 1118 V HA 0.318 4.438 4.120 -0.000 0.000 0.279 1118 V C 0.177 176.309 176.094 0.064 0.000 1.048 1118 V CA -0.384 61.908 62.300 -0.013 0.000 0.967 1118 V CB 1.375 33.160 31.823 -0.063 0.000 0.988 1118 V HN 0.581 nan 8.190 nan 0.000 0.473 1119 V N 5.694 125.655 119.914 0.079 0.000 2.487 1119 V HA 0.604 4.724 4.120 -0.000 0.000 0.298 1119 V C -0.525 175.625 176.094 0.095 0.000 1.028 1119 V CA -0.605 61.728 62.300 0.055 0.000 0.860 1119 V CB 1.566 33.394 31.823 0.008 0.000 0.991 1119 V HN 1.168 nan 8.190 nan 0.000 0.427 1120 H N 2.353 121.420 119.070 -0.004 0.000 2.980 1120 H HA 0.847 5.403 4.556 -0.000 0.000 0.367 1120 H C -0.144 175.166 175.328 -0.029 0.000 1.206 1120 H CA -0.215 55.817 56.048 -0.027 0.000 1.126 1120 H CB 1.595 31.333 29.762 -0.040 0.000 1.838 1120 H HN 0.744 nan 8.280 nan 0.000 0.552 1121 C N 0.000 119.337 119.300 0.061 0.000 3.890 1121 C HA 0.622 5.082 4.460 -0.000 0.000 0.125 1121 C C 1.818 176.871 174.990 0.104 0.000 2.769 1121 C CA 0.367 59.375 59.018 -0.018 0.000 1.792 1121 C CB 0.881 28.539 27.740 -0.136 0.000 3.410 1121 C HN 0.795 nan 8.230 nan 0.000 0.429 1122 S N 0.417 116.116 115.700 -0.001 0.000 2.310 1122 S HA 0.287 4.757 4.470 -0.000 0.000 0.205 1122 S C 1.884 176.473 174.600 -0.018 0.000 1.020 1122 S CA 1.178 59.379 58.200 0.002 0.000 0.939 1122 S CB -0.739 62.441 63.200 -0.033 0.000 0.919 1122 S HN 1.080 nan 8.310 nan 0.000 0.501 1123 A N -0.441 122.352 122.820 -0.045 0.000 2.218 1123 A HA 0.494 4.814 4.320 -0.000 0.000 0.209 1123 A C 1.441 179.000 177.584 -0.043 0.000 1.168 1123 A CA 0.918 52.923 52.037 -0.053 0.000 0.804 1123 A CB -0.744 18.210 19.000 -0.076 0.000 0.834 1123 A HN 1.345 nan 8.150 nan 0.000 0.482 1124 G N -1.285 107.497 108.800 -0.030 0.000 2.147 1124 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 1124 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 1124 G C 0.807 175.692 174.900 -0.026 0.000 1.005 1124 G CA 0.877 45.965 45.100 -0.019 0.000 0.713 1124 G HN 1.601 nan 8.290 nan 0.000 0.515 1125 V N -4.319 115.577 119.914 -0.030 0.000 3.229 1125 V HA 0.621 4.741 4.120 -0.000 0.000 0.239 1125 V C 2.167 178.257 176.094 -0.007 0.000 1.390 1125 V CA 1.454 63.753 62.300 -0.001 0.000 1.231 1125 V CB -0.488 31.367 31.823 0.052 0.000 1.025 1125 V HN 0.868 nan 8.190 nan 0.000 0.461 1126 G N 1.177 109.946 108.800 -0.051 0.000 2.654 1126 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 1126 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 1126 G C 1.551 176.373 174.900 -0.131 0.000 1.310 1126 G CA 0.815 45.872 45.100 -0.072 0.000 0.866 1126 G HN 0.429 nan 8.290 nan 0.000 0.558 1127 R N -0.232 120.095 120.500 -0.290 0.000 2.115 1127 R HA 0.019 4.359 4.340 -0.000 0.000 0.230 1127 R C 2.834 179.040 176.300 -0.157 0.000 1.111 1127 R CA 1.416 57.270 56.100 -0.409 0.000 0.976 1127 R CB -0.586 29.252 30.300 -0.770 0.000 0.870 1127 R HN 0.294 nan 8.270 nan 0.000 0.445 1128 T N 0.096 114.577 114.554 -0.122 0.000 2.684 1128 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 1128 T C 1.919 176.576 174.700 -0.072 0.000 1.036 1128 T CA 1.658 63.714 62.100 -0.074 0.000 1.148 1128 T CB -0.513 68.320 68.868 -0.059 0.000 0.863 1128 T HN 0.560 nan 8.240 nan 0.000 0.436 1129 G N 0.785 109.557 108.800 -0.048 0.000 2.422 1129 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 1129 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 1129 G C 1.709 176.612 174.900 0.004 0.000 1.146 1129 G CA 0.802 45.886 45.100 -0.025 0.000 0.769 1129 G HN 0.438 nan 8.290 nan 0.000 0.547 1130 V N 0.811 120.756 119.914 0.050 0.000 2.287 1130 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 1130 V C 2.684 178.883 176.094 0.175 0.000 1.053 1130 V CA 1.807 64.186 62.300 0.132 0.000 1.027 1130 V CB -0.506 31.445 31.823 0.215 0.000 0.646 1130 V HN 0.412 nan 8.190 nan 0.000 0.447 1131 L N -0.616 120.724 121.223 0.195 0.000 1.994 1131 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 1131 L C 2.296 179.132 176.870 -0.056 0.000 1.071 1131 L CA 1.876 56.826 54.840 0.184 0.000 0.745 1131 L CB -0.200 41.927 42.059 0.113 0.000 0.892 1131 L HN 0.211 nan 8.230 nan 0.000 0.431 1132 I N -0.798 119.647 120.570 -0.208 0.000 2.202 1132 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 1132 I C 2.380 178.316 176.117 -0.302 0.000 1.091 1132 I CA 0.959 61.982 61.300 -0.461 0.000 1.368 1132 I CB -0.248 37.358 38.000 -0.657 0.000 1.058 1132 I HN 0.316 nan 8.210 nan 0.000 0.410 1133 L N 0.310 121.427 121.223 -0.177 0.000 2.046 1133 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 1133 L C 2.591 179.363 176.870 -0.162 0.000 1.077 1133 L CA 1.823 56.575 54.840 -0.146 0.000 0.747 1133 L CB -0.593 41.422 42.059 -0.073 0.000 0.896 1133 L HN 0.080 nan 8.230 nan 0.000 0.432 1134 S N -0.571 115.067 115.700 -0.104 0.000 2.353 1134 S HA -0.268 4.202 4.470 -0.000 0.000 0.222 1134 S C 1.885 176.380 174.600 -0.175 0.000 1.035 1134 S CA 1.600 59.740 58.200 -0.100 0.000 1.025 1134 S CB -0.358 62.888 63.200 0.076 0.000 0.902 1134 S HN 0.590 nan 8.310 nan 0.000 0.440 1135 E N 0.807 120.895 120.200 -0.187 0.000 2.058 1135 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 1135 E C 2.001 178.364 176.600 -0.396 0.000 0.997 1135 E CA 0.991 57.243 56.400 -0.246 0.000 0.801 1135 E CB -0.161 29.434 29.700 -0.174 0.000 0.746 1135 E HN 0.417 nan 8.360 nan 0.000 0.450 1136 L N -0.028 120.917 121.223 -0.463 0.000 2.056 1136 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 1136 L C 2.622 179.335 176.870 -0.261 0.000 1.078 1136 L CA 0.731 55.249 54.840 -0.537 0.000 0.749 1136 L CB -0.311 41.479 42.059 -0.449 0.000 0.901 1136 L HN 0.300 nan 8.230 nan 0.000 0.433 1137 M N -0.695 118.775 119.600 -0.217 0.000 2.254 1137 M HA -0.115 4.365 4.480 -0.000 0.000 0.265 1137 M C 2.309 178.512 176.300 -0.162 0.000 1.066 1137 M CA 1.578 56.781 55.300 -0.163 0.000 1.123 1137 M CB -0.775 31.706 32.600 -0.198 0.000 1.388 1137 M HN 0.198 nan 8.290 nan 0.000 0.425 1138 I N -1.170 119.250 120.570 -0.249 0.000 2.179 1138 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 1138 I C 2.487 178.468 176.117 -0.226 0.000 1.088 1138 I CA 1.320 62.362 61.300 -0.431 0.000 1.357 1138 I CB -0.568 37.040 38.000 -0.654 0.000 1.051 1138 I HN 0.149 nan 8.210 nan 0.000 0.409 1139 Y N 1.085 121.278 120.300 -0.178 0.000 2.114 1139 Y HA -0.381 4.169 4.550 -0.000 0.000 0.282 1139 Y C 2.797 178.773 175.900 0.127 0.000 1.165 1139 Y CA 1.911 60.042 58.100 0.052 0.000 1.148 1139 Y CB -0.474 38.022 38.460 0.060 0.000 0.972 1139 Y HN 0.209 nan 8.280 nan 0.000 0.504 1140 C N 0.143 119.528 119.300 0.142 0.000 2.413 1140 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 1140 C C 2.782 177.795 174.990 0.039 0.000 1.248 1140 C CA 1.276 60.348 59.018 0.089 0.000 1.742 1140 C CB -1.507 26.268 27.740 0.058 0.000 2.017 1140 C HN 0.602 nan 8.230 nan 0.000 0.481 1141 L N 0.362 121.599 121.223 0.023 0.000 2.056 1141 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 1141 L C 2.635 179.552 176.870 0.079 0.000 1.078 1141 L CA 1.555 56.439 54.840 0.073 0.000 0.749 1141 L CB -0.758 41.384 42.059 0.138 0.000 0.901 1141 L HN 0.405 nan 8.230 nan 0.000 0.433 1142 E N -0.646 119.585 120.200 0.051 0.000 2.160 1142 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 1142 E C 1.185 177.595 176.600 -0.316 0.000 0.991 1142 E CA 1.274 57.638 56.400 -0.060 0.000 0.810 1142 E CB -0.017 29.622 29.700 -0.101 0.000 0.742 1142 E HN 0.609 nan 8.360 nan 0.000 0.466 1143 H N -0.495 118.459 119.070 -0.195 0.000 2.592 1143 H HA 0.206 4.761 4.556 -0.000 0.000 0.279 1143 H C -0.345 174.937 175.328 -0.077 0.000 1.089 1143 H CA -0.279 55.663 56.048 -0.178 0.000 1.150 1143 H CB 0.381 29.942 29.762 -0.336 0.000 1.575 1143 H HN 0.042 nan 8.280 nan 0.000 0.547 1144 N N 1.705 120.423 118.700 0.031 0.000 2.721 1144 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 1144 N C -0.903 174.639 175.510 0.054 0.000 1.072 1144 N CA 0.657 53.730 53.050 0.038 0.000 0.710 1144 N CB -0.771 37.730 38.487 0.024 0.000 0.993 1144 N HN 0.561 nan 8.380 nan 0.000 0.547 1145 E N 0.702 120.942 120.200 0.067 0.000 2.354 1145 E HA 0.210 4.560 4.350 -0.000 0.000 0.269 1145 E C 1.044 177.677 176.600 0.055 0.000 1.036 1145 E CA 0.017 56.460 56.400 0.072 0.000 0.876 1145 E CB 0.426 30.186 29.700 0.101 0.000 1.009 1145 E HN 0.399 nan 8.360 nan 0.000 0.416 1146 K N 2.145 122.574 120.400 0.049 0.000 2.142 1146 K HA 0.370 4.690 4.320 -0.000 0.000 0.250 1146 K C -0.406 176.216 176.600 0.037 0.000 1.148 1146 K CA -0.357 55.954 56.287 0.040 0.000 1.040 1146 K CB -0.168 32.353 32.500 0.036 0.000 1.569 1146 K HN 0.268 nan 8.250 nan 0.000 0.361 1147 V N 2.720 122.655 119.914 0.035 0.000 2.623 1147 V HA 0.302 4.422 4.120 -0.000 0.000 0.304 1147 V C -0.658 175.449 176.094 0.021 0.000 1.054 1147 V CA -1.221 61.095 62.300 0.027 0.000 0.882 1147 V CB 1.852 33.689 31.823 0.023 0.000 1.002 1147 V HN 0.769 nan 8.190 nan 0.000 0.424 1148 E N 2.506 122.723 120.200 0.029 0.000 2.331 1148 E HA 0.280 4.630 4.350 -0.000 0.000 0.272 1148 E C 0.982 177.600 176.600 0.029 0.000 1.036 1148 E CA -0.250 56.175 56.400 0.041 0.000 0.864 1148 E CB 2.250 31.988 29.700 0.063 0.000 1.035 1148 E HN 0.372 nan 8.360 nan 0.000 0.408 1149 V N 4.329 124.250 119.914 0.012 0.000 2.252 1149 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 1149 V C -0.777 175.377 176.094 0.100 0.000 1.056 1149 V CA 2.151 64.425 62.300 -0.042 0.000 1.022 1149 V CB -1.421 30.230 31.823 -0.286 0.000 0.641 1149 V HN 0.626 nan 8.190 nan 0.000 0.445 1150 P HA -0.181 nan 4.420 nan 0.000 0.218 1150 P C 1.770 179.127 177.300 0.094 0.000 1.149 1150 P CA 1.565 64.789 63.100 0.208 0.000 0.817 1150 P CB -0.082 31.734 31.700 0.192 0.000 0.785 1151 M N -1.260 118.379 119.600 0.066 0.000 2.175 1151 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 1151 M C 2.158 178.473 176.300 0.024 0.000 1.063 1151 M CA 1.616 56.937 55.300 0.034 0.000 1.119 1151 M CB -0.961 31.656 32.600 0.028 0.000 1.377 1151 M HN -0.212 nan 8.290 nan 0.000 0.415 1152 M N -0.581 119.032 119.600 0.021 0.000 2.175 1152 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 1152 M C 1.686 177.994 176.300 0.013 0.000 1.063 1152 M CA 1.515 56.815 55.300 0.000 0.000 1.119 1152 M CB -0.707 31.874 32.600 -0.032 0.000 1.377 1152 M HN 0.336 nan 8.290 nan 0.000 0.415 1153 L N -0.009 121.244 121.223 0.050 0.000 2.056 1153 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 1153 L C 2.255 179.142 176.870 0.028 0.000 1.078 1153 L CA 1.844 56.724 54.840 0.067 0.000 0.749 1153 L CB -0.728 41.424 42.059 0.155 0.000 0.901 1153 L HN 0.289 nan 8.230 nan 0.000 0.433 1154 R N -0.768 119.740 120.500 0.012 0.000 2.083 1154 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 1154 R C 2.341 178.641 176.300 0.000 0.000 1.137 1154 R CA 1.940 58.035 56.100 -0.009 0.000 0.951 1154 R CB -0.768 29.523 30.300 -0.015 0.000 0.851 1154 R HN 0.411 nan 8.270 nan 0.000 0.434 1155 L N 1.075 122.301 121.223 0.006 0.000 2.042 1155 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 1155 L C 2.097 178.982 176.870 0.026 0.000 1.076 1155 L CA 1.412 56.258 54.840 0.011 0.000 0.749 1155 L CB -0.122 41.942 42.059 0.008 0.000 0.893 1155 L HN 0.221 nan 8.230 nan 0.000 0.432 1156 L N -0.847 120.390 121.223 0.024 0.000 2.072 1156 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 1156 L C 2.706 179.613 176.870 0.061 0.000 1.079 1156 L CA 1.059 55.919 54.840 0.034 0.000 0.752 1156 L CB -0.480 41.584 42.059 0.009 0.000 0.906 1156 L HN 0.211 nan 8.230 nan 0.000 0.436 1157 R N -0.023 120.505 120.500 0.048 0.000 2.189 1157 R HA -0.097 4.243 4.340 -0.000 0.000 0.223 1157 R C 1.823 178.208 176.300 0.142 0.000 1.092 1157 R CA 0.649 56.788 56.100 0.065 0.000 0.989 1157 R CB -0.092 30.207 30.300 -0.001 0.000 0.876 1157 R HN 0.433 nan 8.270 nan 0.000 0.457 1158 E N 0.542 120.794 120.200 0.087 0.000 2.418 1158 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 1158 E C 1.415 178.098 176.600 0.137 0.000 1.026 1158 E CA 0.810 57.234 56.400 0.041 0.000 0.862 1158 E CB 0.230 29.917 29.700 -0.022 0.000 0.799 1158 E HN 0.524 nan 8.360 nan 0.000 0.518 1159 Q N -0.205 119.737 119.800 0.236 0.000 2.402 1159 Q HA 0.174 4.514 4.340 -0.000 0.000 0.231 1159 Q C 0.782 176.976 176.000 0.322 0.000 0.888 1159 Q CA 0.086 56.063 55.803 0.290 0.000 0.938 1159 Q CB 1.099 29.938 28.738 0.169 0.000 1.086 1159 Q HN -0.098 nan 8.270 nan 0.000 0.543 1160 R N 1.481 122.104 120.500 0.204 0.000 2.508 1160 R HA 0.269 4.609 4.340 -0.000 0.000 0.283 1160 R C -0.865 175.409 176.300 -0.043 0.000 1.120 1160 R CA -0.286 55.797 56.100 -0.028 0.000 0.958 1160 R CB 1.183 31.471 30.300 -0.019 0.000 1.215 1160 R HN 0.071 nan 8.270 nan 0.000 0.427 1161 M N 3.098 122.559 119.600 -0.233 0.000 2.252 1161 M HA 0.182 4.662 4.480 -0.000 0.000 0.329 1161 M C -0.442 175.858 176.300 -0.001 0.000 1.101 1161 M CA 0.864 56.058 55.300 -0.177 0.000 1.117 1161 M CB -0.016 32.395 32.600 -0.314 0.000 1.563 1161 M HN 0.823 nan 8.290 nan 0.000 0.445 1162 F N -1.899 118.042 119.950 -0.015 0.000 2.794 1162 F HA -0.208 4.318 4.527 -0.000 0.000 0.335 1162 F C 0.154 175.957 175.800 0.004 0.000 0.653 1162 F CA 0.097 58.088 58.000 -0.015 0.000 1.266 1162 F CB -1.296 37.684 39.000 -0.033 0.000 1.666 1162 F HN 0.621 nan 8.300 nan 0.000 0.314 1163 M N 2.229 121.905 119.600 0.127 0.000 2.290 1163 M HA 0.161 4.641 4.480 -0.000 0.000 0.356 1163 M C 0.819 177.205 176.300 0.144 0.000 1.448 1163 M CA 0.599 55.958 55.300 0.099 0.000 0.993 1163 M CB -0.673 31.960 32.600 0.055 0.000 1.934 1163 M HN 0.209 nan 8.290 nan 0.000 0.461 1164 I N 2.899 123.554 120.570 0.142 0.000 7.989 1164 I HA -0.282 3.888 4.170 -0.000 0.000 0.126 1164 I C 0.863 177.139 176.117 0.265 0.000 1.847 1164 I CA 0.103 61.522 61.300 0.198 0.000 2.041 1164 I CB -0.480 37.698 38.000 0.297 0.000 3.747 1164 I HN 0.720 nan 8.210 nan 0.000 0.170 1165 Q N 2.643 122.542 119.800 0.165 0.000 2.396 1165 Q HA 0.102 4.442 4.340 -0.000 0.000 0.209 1165 Q C 0.945 177.028 176.000 0.139 0.000 0.906 1165 Q CA 1.381 57.286 55.803 0.170 0.000 0.927 1165 Q CB 1.023 29.796 28.738 0.059 0.000 1.069 1165 Q HN 0.867 nan 8.270 nan 0.000 0.523 1166 T N -3.222 111.334 114.554 0.003 0.000 2.906 1166 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 1166 T C 0.740 175.184 174.700 -0.426 0.000 1.075 1166 T CA -0.751 61.276 62.100 -0.120 0.000 1.005 1166 T CB 1.274 70.137 68.868 -0.008 0.000 1.136 1166 T HN -0.119 nan 8.240 nan 0.000 0.498 1167 I N 1.879 122.194 120.570 -0.425 0.000 2.394 1167 I HA 0.116 4.286 4.170 -0.000 0.000 0.251 1167 I C 2.514 178.585 176.117 -0.078 0.000 1.136 1167 I CA 1.775 62.840 61.300 -0.390 0.000 1.425 1167 I CB -1.013 36.902 38.000 -0.142 0.000 1.079 1167 I HN 0.895 nan 8.210 nan 0.000 0.425 1168 A N -0.399 122.416 122.820 -0.009 0.000 1.902 1168 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 1168 A C 2.253 179.903 177.584 0.110 0.000 1.181 1168 A CA 1.929 54.001 52.037 0.058 0.000 0.623 1168 A CB -0.710 18.324 19.000 0.057 0.000 0.818 1168 A HN 0.601 nan 8.150 nan 0.000 0.443 1169 Q N -2.094 117.776 119.800 0.116 0.000 2.050 1169 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 1169 Q C 2.037 178.174 176.000 0.228 0.000 0.980 1169 Q CA 1.926 57.858 55.803 0.215 0.000 0.840 1169 Q CB -0.342 28.498 28.738 0.169 0.000 0.898 1169 Q HN 0.843 nan 8.270 nan 0.000 0.424 1170 Y N 1.350 121.640 120.300 -0.017 0.000 2.145 1170 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 1170 Y C 2.423 178.420 175.900 0.161 0.000 1.145 1170 Y CA 1.646 59.769 58.100 0.038 0.000 1.148 1170 Y CB 0.116 38.514 38.460 -0.104 0.000 0.981 1170 Y HN -0.081 nan 8.280 nan 0.000 0.507 1171 K N -0.278 120.234 120.400 0.186 0.000 2.074 1171 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 1171 K C 2.121 178.794 176.600 0.122 0.000 1.048 1171 K CA 1.865 58.236 56.287 0.140 0.000 0.926 1171 K CB -0.603 31.966 32.500 0.115 0.000 0.713 1171 K HN 0.434 nan 8.250 nan 0.000 0.444 1172 F N 0.858 120.790 119.950 -0.029 0.000 2.171 1172 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 1172 F C 1.819 177.553 175.800 -0.110 0.000 1.090 1172 F CA 1.041 58.981 58.000 -0.099 0.000 1.293 1172 F CB 0.026 38.924 39.000 -0.169 0.000 1.013 1172 F HN -0.192 nan 8.300 nan 0.000 0.486 1173 V N -0.436 119.400 119.914 -0.131 0.000 2.287 1173 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 1173 V C 1.977 177.872 176.094 -0.331 0.000 1.053 1173 V CA 2.163 64.297 62.300 -0.277 0.000 1.027 1173 V CB -1.079 30.575 31.823 -0.281 0.000 0.646 1173 V HN 0.384 nan 8.190 nan 0.000 0.447 1174 Y N 0.494 120.623 120.300 -0.284 0.000 2.181 1174 Y HA -0.276 4.274 4.550 -0.000 0.000 0.288 1174 Y C 2.776 178.557 175.900 -0.198 0.000 1.146 1174 Y CA 1.985 59.949 58.100 -0.227 0.000 1.164 1174 Y CB -0.340 37.995 38.460 -0.208 0.000 0.982 1174 Y HN 0.288 nan 8.280 nan 0.000 0.515 1175 Q N -0.797 118.956 119.800 -0.077 0.000 2.135 1175 Q HA -0.182 4.157 4.340 -0.000 0.000 0.204 1175 Q C 2.340 178.222 176.000 -0.197 0.000 0.981 1175 Q CA 1.808 57.531 55.803 -0.134 0.000 0.856 1175 Q CB -0.371 28.267 28.738 -0.166 0.000 0.902 1175 Q HN 0.333 nan 8.270 nan 0.000 0.425 1176 V N 1.020 120.719 119.914 -0.357 0.000 2.358 1176 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 1176 V C 2.127 178.188 176.094 -0.054 0.000 1.047 1176 V CA 1.476 63.623 62.300 -0.256 0.000 1.035 1176 V CB -0.427 31.200 31.823 -0.328 0.000 0.658 1176 V HN 0.350 nan 8.190 nan 0.000 0.452 1177 L N -0.775 120.402 121.223 -0.076 0.000 2.056 1177 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 1177 L C 2.355 179.309 176.870 0.139 0.000 1.078 1177 L CA 1.605 56.457 54.840 0.021 0.000 0.749 1177 L CB -0.542 41.467 42.059 -0.084 0.000 0.901 1177 L HN 0.260 nan 8.230 nan 0.000 0.433 1178 I N -0.366 120.249 120.570 0.076 0.000 2.226 1178 I HA -0.299 3.870 4.170 -0.000 0.000 0.245 1178 I C 2.702 178.942 176.117 0.204 0.000 1.100 1178 I CA 1.142 62.509 61.300 0.111 0.000 1.374 1178 I CB -0.177 37.812 38.000 -0.018 0.000 1.057 1178 I HN 0.277 nan 8.210 nan 0.000 0.413 1179 Q N 0.694 120.572 119.800 0.130 0.000 2.119 1179 Q HA -0.218 4.122 4.340 -0.000 0.000 0.201 1179 Q C 2.022 178.103 176.000 0.134 0.000 0.972 1179 Q CA 1.687 57.562 55.803 0.121 0.000 0.847 1179 Q CB -0.481 28.306 28.738 0.081 0.000 0.903 1179 Q HN 0.515 nan 8.270 nan 0.000 0.433 1180 F N -0.206 119.767 119.950 0.039 0.000 2.095 1180 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 1180 F C 1.484 177.311 175.800 0.043 0.000 1.104 1180 F CA 1.395 59.414 58.000 0.032 0.000 1.232 1180 F CB -0.064 38.944 39.000 0.014 0.000 0.987 1180 F HN 0.096 nan 8.300 nan 0.000 0.475 1181 L N -0.264 120.971 121.223 0.019 0.000 2.093 1181 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 1181 L C 2.649 179.432 176.870 -0.145 0.000 1.085 1181 L CA 1.268 56.072 54.840 -0.060 0.000 0.755 1181 L CB -1.125 41.096 42.059 0.270 0.000 0.904 1181 L HN 0.085 nan 8.230 nan 0.000 0.435 1182 Q N -0.402 119.390 119.800 -0.014 0.000 2.050 1182 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 1182 Q C 2.058 177.977 176.000 -0.135 0.000 0.980 1182 Q CA 1.623 57.374 55.803 -0.086 0.000 0.840 1182 Q CB -0.727 28.040 28.738 0.047 0.000 0.898 1182 Q HN 0.608 nan 8.270 nan 0.000 0.424 1183 N N 0.370 118.991 118.700 -0.132 0.000 2.205 1183 N HA -0.036 4.704 4.740 -0.000 0.000 0.186 1183 N C 0.930 176.306 175.510 -0.223 0.000 1.015 1183 N CA 0.933 53.894 53.050 -0.149 0.000 0.862 1183 N CB -0.319 38.094 38.487 -0.122 0.000 0.986 1183 N HN 0.239 nan 8.380 nan 0.000 0.429 1184 S N 0.000 115.490 115.700 -0.350 0.000 2.498 1184 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1184 S CA 0.000 57.997 58.200 -0.338 0.000 1.107 1184 S CB 0.000 62.911 63.200 -0.482 0.000 0.593 1184 S HN 0.000 nan 8.310 nan 0.000 0.517