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 3mkr_1_B DATA FIRST_RESID 905 DATA SEQUENCE GFFVPPTKGT SPTQIWCNNS QLPVDHILAG SFETAMRLLH DQVGVTQFGP DATA SEQUENCE YKQLFLQTYA RGRTTYQALP CLPSMYGYPN RNWKDAGLKN GVPAVGLKLN DATA SEQUENCE DLIQRLQLCY QLTTVGKFEE AVEKFRSILL SVPLLVVDNK QEIAEAQQLI DATA SEQUENCE TICREYIVGL SMETERKKLP KETLEQQKRI CEMAAYFTHS NLQPVHMILV DATA SEQUENCE LRTALNLFFK LKNFRTAAAF ARRLLELGPK PEVAQQTRKI LSACEKNPTD DATA SEQUENCE AYQLNYDMHN PFDICAASYR PIYRGKPVEK CPLSGACYSP EFKGQICKVT DATA SEQUENCE TVTEIGKDVI GLRISPLQFR 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 905 G HA2 0.000 nan 3.960 nan 0.000 0.244 905 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 905 G C 0.000 175.053 174.900 0.255 0.000 0.946 905 G CA 0.000 45.172 45.100 0.121 0.000 0.502 906 F N -0.334 119.634 119.950 0.031 0.000 2.536 906 F HA -0.222 4.305 4.527 -0.000 0.000 0.736 906 F C 0.438 176.284 175.800 0.076 0.000 0.491 906 F CA 1.163 59.198 58.000 0.059 0.000 0.746 906 F CB -1.308 37.742 39.000 0.083 0.000 1.594 906 F HN 0.413 nan 8.300 nan 0.000 0.274 907 F N 2.862 122.912 119.950 0.166 0.000 2.444 907 F HA 0.495 5.022 4.527 -0.000 0.000 0.360 907 F C -0.211 175.610 175.800 0.034 0.000 1.106 907 F CA -0.585 57.439 58.000 0.039 0.000 1.170 907 F CB 0.411 39.435 39.000 0.039 0.000 1.113 907 F HN 0.030 nan 8.300 nan 0.000 0.521 908 V N 8.513 127.855 119.914 -0.953 0.000 2.487 908 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 908 V C -2.046 173.402 176.094 -1.076 0.000 1.028 908 V CA -1.740 60.114 62.300 -0.742 0.000 0.860 908 V CB 1.726 33.342 31.823 -0.344 0.000 0.991 908 V HN 0.648 nan 8.190 nan 0.000 0.427 909 P HA 0.228 nan 4.420 nan 0.000 0.267 909 P C -2.468 174.695 177.300 -0.228 0.000 1.209 909 P CA -0.718 62.151 63.100 -0.385 0.000 0.763 909 P CB 0.341 32.008 31.700 -0.056 0.000 0.816 910 P HA 0.142 nan 4.420 nan 0.000 0.277 910 P C -0.352 176.918 177.300 -0.050 0.000 1.240 910 P CA -0.065 62.980 63.100 -0.093 0.000 0.798 910 P CB 0.761 32.425 31.700 -0.059 0.000 0.979 911 T N 1.047 115.573 114.554 -0.047 0.000 2.829 911 T HA 0.207 4.557 4.350 -0.000 0.000 0.282 911 T C 0.197 174.881 174.700 -0.027 0.000 0.990 911 T CA -0.754 61.327 62.100 -0.033 0.000 1.028 911 T CB 0.132 68.980 68.868 -0.035 0.000 0.951 911 T HN 0.241 nan 8.240 nan 0.000 0.460 912 K N 2.795 123.183 120.400 -0.021 0.000 2.586 912 K HA 0.199 4.518 4.320 -0.000 0.000 0.280 912 K C 0.960 177.541 176.600 -0.031 0.000 0.972 912 K CA 0.203 56.476 56.287 -0.024 0.000 1.040 912 K CB 0.156 32.642 32.500 -0.024 0.000 0.870 912 K HN 0.751 nan 8.250 nan 0.000 0.497 913 G N 1.235 110.014 108.800 -0.035 0.000 2.532 913 G HA2 0.207 4.167 3.960 -0.000 0.000 0.291 913 G HA3 0.207 4.167 3.960 -0.000 0.000 0.291 913 G C -0.716 174.149 174.900 -0.058 0.000 1.349 913 G CA -0.581 44.494 45.100 -0.042 0.000 1.038 913 G HN 0.485 nan 8.290 nan 0.000 0.518 914 T N 0.629 115.141 114.554 -0.071 0.000 2.806 914 T HA 0.443 4.793 4.350 -0.000 0.000 0.290 914 T C 0.811 175.424 174.700 -0.145 0.000 0.966 914 T CA -0.233 61.811 62.100 -0.093 0.000 1.060 914 T CB 1.049 69.867 68.868 -0.084 0.000 0.927 914 T HN 0.783 nan 8.240 nan 0.000 0.485 915 S N 3.731 119.325 115.700 -0.177 0.000 2.572 915 S HA 0.170 4.640 4.470 -0.000 0.000 0.279 915 S C -1.784 172.552 174.600 -0.439 0.000 1.341 915 S CA -1.076 56.952 58.200 -0.287 0.000 1.043 915 S CB 0.756 63.800 63.200 -0.260 0.000 0.887 915 S HN 0.311 nan 8.310 nan 0.000 0.516 916 P HA -0.154 nan 4.420 nan 0.000 0.216 916 P C 1.861 178.492 177.300 -1.114 0.000 1.153 916 P CA 2.083 64.622 63.100 -0.935 0.000 0.858 916 P CB -0.365 30.492 31.700 -1.405 0.000 0.789 917 T N -3.195 110.736 114.554 -1.039 0.000 2.788 917 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 917 T C 1.998 176.525 174.700 -0.288 0.000 1.044 917 T CA 1.266 62.954 62.100 -0.687 0.000 1.139 917 T CB -0.965 67.706 68.868 -0.327 0.000 0.867 917 T HN -0.001 nan 8.240 nan 0.000 0.454 918 Q N 0.793 120.437 119.800 -0.260 0.000 2.084 918 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 918 Q C 2.168 178.109 176.000 -0.099 0.000 0.978 918 Q CA 1.233 56.961 55.803 -0.126 0.000 0.844 918 Q CB -0.602 28.066 28.738 -0.117 0.000 0.898 918 Q HN 0.530 nan 8.270 nan 0.000 0.426 919 I N -0.623 119.845 120.570 -0.170 0.000 2.151 919 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 919 I C 1.877 178.019 176.117 0.043 0.000 1.080 919 I CA 1.265 62.512 61.300 -0.089 0.000 1.339 919 I CB -1.579 36.336 38.000 -0.142 0.000 1.039 919 I HN 0.381 nan 8.210 nan 0.000 0.409 920 W N 0.862 122.093 121.300 -0.115 0.000 2.321 920 W HA -0.205 4.455 4.660 -0.000 0.000 0.306 920 W C 3.017 179.394 176.519 -0.235 0.000 1.217 920 W CA 0.632 57.893 57.345 -0.141 0.000 1.257 920 W CB -1.693 27.689 29.460 -0.131 0.000 1.145 920 W HN 0.212 nan 8.180 nan 0.000 0.509 921 C N 0.155 119.445 119.300 -0.018 0.000 2.446 921 C HA -0.171 4.288 4.460 -0.000 0.000 0.277 921 C C 2.281 177.281 174.990 0.017 0.000 1.275 921 C CA 1.123 60.027 59.018 -0.189 0.000 1.727 921 C CB -1.361 26.391 27.740 0.020 0.000 2.010 921 C HN 0.310 nan 8.230 nan 0.000 0.486 922 N N 1.152 119.869 118.700 0.028 0.000 2.453 922 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 922 N C 1.095 176.615 175.510 0.016 0.000 1.041 922 N CA 0.962 54.030 53.050 0.029 0.000 0.900 922 N CB -0.701 37.792 38.487 0.010 0.000 0.961 922 N HN 0.679 nan 8.380 nan 0.000 0.443 923 N N -1.117 117.593 118.700 0.016 0.000 2.325 923 N HA 0.050 4.790 4.740 -0.000 0.000 0.182 923 N C -0.153 175.340 175.510 -0.027 0.000 1.088 923 N CA -0.108 52.947 53.050 0.007 0.000 0.879 923 N CB 0.546 39.062 38.487 0.048 0.000 0.983 923 N HN -0.057 nan 8.380 nan 0.000 0.471 924 S N -0.616 115.063 115.700 -0.035 0.000 2.595 924 S HA 0.273 4.743 4.470 -0.000 0.000 0.281 924 S C -0.535 174.094 174.600 0.048 0.000 1.117 924 S CA -0.576 57.598 58.200 -0.044 0.000 0.873 924 S CB 1.704 64.871 63.200 -0.056 0.000 1.108 924 S HN -0.045 nan 8.310 nan 0.000 0.477 925 Q N 1.649 121.396 119.800 -0.090 0.000 2.171 925 Q HA 0.319 4.658 4.340 -0.000 0.000 0.218 925 Q C -0.600 175.466 176.000 0.110 0.000 0.822 925 Q CA 0.029 55.773 55.803 -0.098 0.000 0.987 925 Q CB 0.523 28.860 28.738 -0.668 0.000 1.144 925 Q HN 0.590 nan 8.270 nan 0.000 0.494 926 L N 2.330 123.648 121.223 0.159 0.000 2.281 926 L HA 0.176 4.515 4.340 -0.000 0.000 0.285 926 L C -1.526 175.454 176.870 0.183 0.000 1.074 926 L CA -1.575 53.367 54.840 0.170 0.000 0.817 926 L CB 0.517 42.646 42.059 0.117 0.000 1.168 926 L HN -0.183 nan 8.230 nan 0.000 0.434 927 P HA -0.259 nan 4.420 nan 0.000 0.217 927 P C 1.760 179.071 177.300 0.017 0.000 1.162 927 P CA 1.084 64.220 63.100 0.061 0.000 0.901 927 P CB 0.295 32.001 31.700 0.009 0.000 0.793 928 V N -0.037 119.862 119.914 -0.026 0.000 2.469 928 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 928 V C 1.677 177.735 176.094 -0.060 0.000 1.064 928 V CA 2.264 64.517 62.300 -0.078 0.000 1.066 928 V CB -1.142 30.641 31.823 -0.067 0.000 0.667 928 V HN 0.054 nan 8.190 nan 0.000 0.461 929 D N -1.316 119.059 120.400 -0.041 0.000 2.144 929 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 929 D C 2.026 178.282 176.300 -0.073 0.000 0.984 929 D CA 1.427 55.346 54.000 -0.135 0.000 0.834 929 D CB -0.283 40.416 40.800 -0.168 0.000 0.955 929 D HN 0.613 nan 8.370 nan 0.000 0.465 930 H N -0.029 119.061 119.070 0.035 0.000 2.436 930 H HA 0.083 4.639 4.556 -0.000 0.000 0.294 930 H C 2.371 177.794 175.328 0.159 0.000 1.048 930 H CA 0.436 56.551 56.048 0.111 0.000 1.353 930 H CB 0.415 30.229 29.762 0.086 0.000 1.414 930 H HN 0.181 nan 8.280 nan 0.000 0.536 931 I N 0.899 121.555 120.570 0.143 0.000 2.226 931 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 931 I C 2.275 178.563 176.117 0.284 0.000 1.100 931 I CA 0.930 62.287 61.300 0.094 0.000 1.374 931 I CB -0.232 37.551 38.000 -0.361 0.000 1.057 931 I HN 0.133 nan 8.210 nan 0.000 0.413 932 L N 0.592 121.912 121.223 0.163 0.000 2.265 932 L HA -0.140 4.199 4.340 -0.000 0.000 0.215 932 L C 2.454 179.577 176.870 0.422 0.000 1.117 932 L CA 0.943 55.897 54.840 0.190 0.000 0.782 932 L CB -0.491 41.533 42.059 -0.057 0.000 0.914 932 L HN 0.237 nan 8.230 nan 0.000 0.441 933 A N -0.883 122.203 122.820 0.443 0.000 2.275 933 A HA 0.352 4.672 4.320 -0.000 0.000 0.212 933 A C 1.790 179.575 177.584 0.335 0.000 1.201 933 A CA 0.658 52.984 52.037 0.483 0.000 0.843 933 A CB -0.164 19.080 19.000 0.406 0.000 0.873 933 A HN 0.472 nan 8.150 nan 0.000 0.492 934 G N -0.806 108.246 108.800 0.419 0.000 2.179 934 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 934 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 934 G C 0.653 175.621 174.900 0.115 0.000 0.977 934 G CA 0.598 45.843 45.100 0.241 0.000 0.641 934 G HN 1.069 nan 8.290 nan 0.000 0.533 935 S N 0.907 116.777 115.700 0.283 0.000 4.139 935 S HA 0.517 4.987 4.470 -0.000 0.000 0.215 935 S C 1.648 176.498 174.600 0.417 0.000 1.390 935 S CA -0.335 58.023 58.200 0.264 0.000 0.885 935 S CB -0.637 62.737 63.200 0.291 0.000 1.560 935 S HN 0.255 nan 8.310 nan 0.000 0.449 936 F N 2.040 122.051 119.950 0.103 0.000 2.075 936 F HA -0.045 4.481 4.527 -0.000 0.000 0.297 936 F C 2.378 178.188 175.800 0.017 0.000 1.113 936 F CA 1.344 59.424 58.000 0.133 0.000 1.218 936 F CB -1.067 37.961 39.000 0.046 0.000 0.984 936 F HN 0.555 nan 8.300 nan 0.000 0.472 937 E N -0.462 119.834 120.200 0.159 0.000 2.118 937 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 937 E C 2.043 178.633 176.600 -0.016 0.000 0.992 937 E CA 1.845 58.247 56.400 0.004 0.000 0.804 937 E CB -0.101 29.590 29.700 -0.015 0.000 0.741 937 E HN 0.265 nan 8.360 nan 0.000 0.458 938 T N -0.133 114.441 114.554 0.033 0.000 2.812 938 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 938 T C 1.689 176.317 174.700 -0.120 0.000 1.042 938 T CA 1.082 63.155 62.100 -0.044 0.000 1.140 938 T CB -0.188 68.693 68.868 0.021 0.000 0.870 938 T HN 0.353 nan 8.240 nan 0.000 0.445 939 A N 1.245 124.075 122.820 0.017 0.000 1.873 939 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 939 A C 2.295 179.914 177.584 0.059 0.000 1.186 939 A CA 1.438 53.498 52.037 0.037 0.000 0.616 939 A CB -0.637 18.448 19.000 0.142 0.000 0.823 939 A HN 0.460 nan 8.150 nan 0.000 0.442 940 M N -1.293 118.309 119.600 0.002 0.000 2.213 940 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 940 M C 2.355 178.662 176.300 0.011 0.000 1.062 940 M CA 1.812 56.973 55.300 -0.231 0.000 1.105 940 M CB -0.273 31.815 32.600 -0.853 0.000 1.385 940 M HN 0.506 nan 8.290 nan 0.000 0.417 941 R N 0.475 120.959 120.500 -0.027 0.000 2.075 941 R HA -0.143 4.196 4.340 -0.000 0.000 0.232 941 R C 2.004 178.368 176.300 0.106 0.000 1.126 941 R CA 1.242 57.357 56.100 0.025 0.000 0.963 941 R CB -0.142 30.133 30.300 -0.043 0.000 0.858 941 R HN 0.204 nan 8.270 nan 0.000 0.435 942 L N 0.764 122.007 121.223 0.035 0.000 2.012 942 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 942 L C 2.143 179.083 176.870 0.116 0.000 1.073 942 L CA 1.414 56.279 54.840 0.042 0.000 0.748 942 L CB -0.757 41.275 42.059 -0.045 0.000 0.891 942 L HN 0.252 nan 8.230 nan 0.000 0.431 943 L N -1.349 119.972 121.223 0.163 0.000 2.141 943 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 943 L C 2.526 179.515 176.870 0.199 0.000 1.094 943 L CA 1.676 56.623 54.840 0.178 0.000 0.763 943 L CB -1.039 41.165 42.059 0.242 0.000 0.908 943 L HN 0.470 nan 8.230 nan 0.000 0.437 944 H N -1.083 118.110 119.070 0.205 0.000 2.363 944 H HA -0.097 4.458 4.556 -0.000 0.000 0.301 944 H C 1.620 176.999 175.328 0.085 0.000 1.074 944 H CA 1.873 58.017 56.048 0.160 0.000 1.354 944 H CB 0.354 30.244 29.762 0.214 0.000 1.397 944 H HN 0.254 nan 8.280 nan 0.000 0.516 945 D N -0.254 120.260 120.400 0.191 0.000 2.183 945 D HA -0.074 4.565 4.640 -0.000 0.000 0.205 945 D C 2.097 178.428 176.300 0.051 0.000 0.962 945 D CA 0.769 54.835 54.000 0.110 0.000 0.849 945 D CB -0.068 40.824 40.800 0.153 0.000 0.978 945 D HN 0.557 nan 8.370 nan 0.000 0.488 946 Q N 0.080 119.921 119.800 0.068 0.000 2.062 946 Q HA 0.041 4.380 4.340 -0.000 0.000 0.196 946 Q C 0.752 176.767 176.000 0.025 0.000 0.967 946 Q CA 0.687 56.524 55.803 0.057 0.000 0.832 946 Q CB 0.569 29.357 28.738 0.083 0.000 0.899 946 Q HN 0.063 nan 8.270 nan 0.000 0.442 947 V N -1.389 118.536 119.914 0.018 0.000 3.284 947 V HA 0.464 4.583 4.120 -0.000 0.000 0.309 947 V C 0.414 176.476 176.094 -0.054 0.000 1.190 947 V CA -0.434 61.865 62.300 -0.003 0.000 1.038 947 V CB 1.712 33.547 31.823 0.020 0.000 1.198 947 V HN 0.284 nan 8.190 nan 0.000 0.465 948 G N 0.333 109.085 108.800 -0.081 0.000 4.637 948 G HA2 0.429 4.389 3.960 -0.000 0.000 0.308 948 G HA3 0.429 4.389 3.960 -0.000 0.000 0.308 948 G C -0.341 174.452 174.900 -0.178 0.000 1.377 948 G CA -0.075 44.925 45.100 -0.167 0.000 1.176 948 G HN 0.389 nan 8.290 nan 0.000 0.601 949 V N 0.749 120.560 119.914 -0.172 0.000 2.529 949 V HA 0.251 4.371 4.120 -0.000 0.000 0.292 949 V C 1.088 177.022 176.094 -0.267 0.000 1.028 949 V CA 0.590 62.692 62.300 -0.330 0.000 1.074 949 V CB 1.069 32.506 31.823 -0.643 0.000 0.958 949 V HN 0.408 nan 8.190 nan 0.000 0.481 950 T N 2.407 116.818 114.554 -0.238 0.000 3.048 950 T HA 0.063 4.413 4.350 -0.000 0.000 0.254 950 T C 0.716 175.433 174.700 0.028 0.000 0.942 950 T CA -0.074 62.046 62.100 0.033 0.000 0.931 950 T CB 0.266 69.168 68.868 0.057 0.000 1.220 950 T HN 0.521 nan 8.240 nan 0.000 0.503 951 Q N 1.271 121.009 119.800 -0.104 0.000 2.636 951 Q HA 0.407 4.747 4.340 -0.000 0.000 0.233 951 Q C -0.598 175.388 176.000 -0.023 0.000 1.143 951 Q CA -0.602 55.195 55.803 -0.009 0.000 0.969 951 Q CB -0.842 27.887 28.738 -0.015 0.000 1.185 951 Q HN 0.308 nan 8.270 nan 0.000 0.546 952 F N 0.581 120.557 119.950 0.044 0.000 2.805 952 F HA 0.171 4.698 4.527 -0.000 0.000 0.301 952 F C 1.839 177.654 175.800 0.025 0.000 1.196 952 F CA 0.633 58.657 58.000 0.040 0.000 1.439 952 F CB -0.026 38.896 39.000 -0.129 0.000 1.117 952 F HN 0.656 nan 8.300 nan 0.000 0.581 953 G N 1.785 110.676 108.800 0.152 0.000 2.459 953 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.217 953 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.217 953 G C -0.516 174.432 174.900 0.080 0.000 1.183 953 G CA 0.509 45.663 45.100 0.089 0.000 0.776 953 G HN 0.228 nan 8.290 nan 0.000 0.552 954 P HA 0.052 nan 4.420 nan 0.000 0.252 954 P C -0.208 177.085 177.300 -0.012 0.000 1.265 954 P CA 0.478 63.580 63.100 0.003 0.000 0.775 954 P CB -0.160 31.510 31.700 -0.050 0.000 1.128 955 Y N -0.340 119.995 120.300 0.058 0.000 2.467 955 Y HA 0.207 4.756 4.550 -0.000 0.000 0.250 955 Y C 2.382 178.353 175.900 0.118 0.000 1.155 955 Y CA -0.164 58.017 58.100 0.136 0.000 1.249 955 Y CB 0.420 39.008 38.460 0.213 0.000 1.146 955 Y HN -0.178 nan 8.280 nan 0.000 0.524 956 K N 0.115 120.614 120.400 0.165 0.000 2.009 956 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 956 K C 1.816 178.521 176.600 0.175 0.000 1.049 956 K CA 1.868 58.215 56.287 0.101 0.000 0.929 956 K CB 0.159 32.697 32.500 0.064 0.000 0.714 956 K HN 0.186 nan 8.250 nan 0.000 0.440 957 Q N 0.425 120.316 119.800 0.151 0.000 2.124 957 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 957 Q C 2.116 178.226 176.000 0.184 0.000 0.977 957 Q CA 0.950 56.840 55.803 0.145 0.000 0.850 957 Q CB -0.343 28.451 28.738 0.093 0.000 0.901 957 Q HN 0.314 nan 8.270 nan 0.000 0.429 958 L N -0.537 120.823 121.223 0.229 0.000 2.017 958 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 958 L C 2.300 179.312 176.870 0.237 0.000 1.073 958 L CA 1.542 56.524 54.840 0.237 0.000 0.745 958 L CB -1.376 40.881 42.059 0.329 0.000 0.894 958 L HN 0.154 nan 8.230 nan 0.000 0.432 959 F N -0.656 119.327 119.950 0.056 0.000 2.051 959 F HA -0.255 4.272 4.527 -0.000 0.000 0.296 959 F C 2.466 178.313 175.800 0.078 0.000 1.122 959 F CA 0.720 58.659 58.000 -0.102 0.000 1.201 959 F CB -0.295 38.428 39.000 -0.463 0.000 0.978 959 F HN -0.040 nan 8.300 nan 0.000 0.472 960 L N 0.418 121.857 121.223 0.360 0.000 2.013 960 L HA -0.290 4.049 4.340 -0.000 0.000 0.212 960 L C 2.445 179.536 176.870 0.369 0.000 1.073 960 L CA 1.949 57.040 54.840 0.418 0.000 0.753 960 L CB -1.608 40.633 42.059 0.304 0.000 0.890 960 L HN 0.366 nan 8.230 nan 0.000 0.432 961 Q N -0.696 119.246 119.800 0.237 0.000 2.061 961 Q HA -0.210 4.129 4.340 -0.000 0.000 0.204 961 Q C 1.936 178.019 176.000 0.139 0.000 0.984 961 Q CA 2.569 58.469 55.803 0.161 0.000 0.846 961 Q CB -0.001 28.806 28.738 0.115 0.000 0.902 961 Q HN 0.423 nan 8.270 nan 0.000 0.421 962 T N 0.480 115.113 114.554 0.133 0.000 2.708 962 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 962 T C 1.452 176.235 174.700 0.138 0.000 1.037 962 T CA 1.555 63.704 62.100 0.082 0.000 1.146 962 T CB -0.658 68.211 68.868 0.002 0.000 0.865 962 T HN 0.532 nan 8.240 nan 0.000 0.435 963 Y N 2.235 122.615 120.300 0.133 0.000 2.165 963 Y HA -0.085 4.465 4.550 -0.000 0.000 0.286 963 Y C 2.371 178.357 175.900 0.143 0.000 1.155 963 Y CA 0.904 59.127 58.100 0.205 0.000 1.164 963 Y CB -0.707 37.985 38.460 0.386 0.000 0.978 963 Y HN 0.167 nan 8.280 nan 0.000 0.513 964 A N 1.004 123.762 122.820 -0.104 0.000 2.178 964 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 964 A C 2.056 179.548 177.584 -0.154 0.000 1.157 964 A CA 1.380 53.288 52.037 -0.215 0.000 0.689 964 A CB -0.779 18.231 19.000 0.015 0.000 0.787 964 A HN 0.708 nan 8.150 nan 0.000 0.465 965 R N -1.508 118.940 120.500 -0.088 0.000 2.432 965 R HA 0.283 4.623 4.340 -0.000 0.000 0.260 965 R C 1.534 177.813 176.300 -0.036 0.000 0.935 965 R CA 0.744 56.816 56.100 -0.048 0.000 1.080 965 R CB -0.611 29.679 30.300 -0.016 0.000 1.155 965 R HN 0.113 nan 8.270 nan 0.000 0.531 966 G N 1.700 110.466 108.800 -0.057 0.000 2.408 966 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 966 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 966 G C 0.324 175.309 174.900 0.142 0.000 1.150 966 G CA 0.156 45.300 45.100 0.073 0.000 0.776 966 G HN 0.388 nan 8.290 nan 0.000 0.542 967 R N 0.484 120.964 120.500 -0.033 0.000 2.621 967 R HA 0.481 4.821 4.340 -0.000 0.000 0.284 967 R C -0.539 175.734 176.300 -0.045 0.000 0.998 967 R CA -0.508 55.539 56.100 -0.089 0.000 0.895 967 R CB 0.729 30.811 30.300 -0.363 0.000 1.195 967 R HN 0.067 nan 8.270 nan 0.000 0.450 968 T N -1.029 113.515 114.554 -0.017 0.000 2.771 968 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 968 T C 0.146 174.894 174.700 0.080 0.000 1.005 968 T CA -0.391 61.732 62.100 0.037 0.000 0.944 968 T CB 1.594 70.489 68.868 0.045 0.000 1.147 968 T HN 0.637 nan 8.240 nan 0.000 0.534 969 T N 0.418 115.015 114.554 0.073 0.000 2.889 969 T HA 0.588 4.938 4.350 -0.000 0.000 0.315 969 T C -2.224 172.511 174.700 0.057 0.000 1.291 969 T CA -0.852 61.221 62.100 -0.044 0.000 1.028 969 T CB 1.045 69.825 68.868 -0.148 0.000 1.235 969 T HN 0.964 nan 8.240 nan 0.000 0.491 970 Y N 0.357 120.578 120.300 -0.132 0.000 2.565 970 Y HA 0.663 5.213 4.550 -0.000 0.000 0.330 970 Y C -0.792 175.044 175.900 -0.107 0.000 1.150 970 Y CA -1.241 56.801 58.100 -0.098 0.000 1.055 970 Y CB 0.969 39.385 38.460 -0.073 0.000 1.337 970 Y HN 0.578 nan 8.280 nan 0.000 0.457 971 Q N 1.570 121.377 119.800 0.012 0.000 2.306 971 Q HA 0.730 5.070 4.340 -0.000 0.000 0.241 971 Q C -0.164 175.863 176.000 0.044 0.000 0.948 971 Q CA 0.073 55.845 55.803 -0.052 0.000 0.886 971 Q CB 1.946 30.666 28.738 -0.030 0.000 1.227 971 Q HN 0.959 nan 8.270 nan 0.000 0.457 972 A N 1.839 124.649 122.820 -0.016 0.000 2.899 972 A HA 0.331 4.651 4.320 -0.000 0.000 0.209 972 A C -0.696 176.892 177.584 0.007 0.000 2.128 972 A CA -0.227 51.828 52.037 0.031 0.000 1.768 972 A CB -0.230 18.772 19.000 0.004 0.000 1.238 972 A HN 0.515 nan 8.150 nan 0.000 0.375 973 L N 1.600 122.817 121.223 -0.010 0.000 2.380 973 L HA 0.371 4.711 4.340 -0.000 0.000 0.273 973 L C -2.250 174.607 176.870 -0.022 0.000 1.138 973 L CA -1.613 53.219 54.840 -0.012 0.000 0.832 973 L CB -0.006 42.045 42.059 -0.014 0.000 1.124 973 L HN 0.227 nan 8.230 nan 0.000 0.454 974 P HA 0.133 nan 4.420 nan 0.000 0.269 974 P C 0.357 177.642 177.300 -0.025 0.000 1.209 974 P CA -0.165 62.922 63.100 -0.021 0.000 0.776 974 P CB 0.426 32.117 31.700 -0.015 0.000 0.876 975 C N -1.020 118.263 119.300 -0.029 0.000 5.467 975 C HA -0.175 4.285 4.460 -0.000 0.000 0.269 975 C C 0.709 175.678 174.990 -0.035 0.000 1.868 975 C CA 0.189 59.190 59.018 -0.029 0.000 1.676 975 C CB -2.624 25.102 27.740 -0.023 0.000 2.513 975 C HN 0.525 nan 8.230 nan 0.000 0.533 976 L N 0.544 121.741 121.223 -0.042 0.000 2.358 976 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 976 L C -1.885 174.942 176.870 -0.071 0.000 1.032 976 L CA -1.700 53.111 54.840 -0.049 0.000 0.805 976 L CB 0.204 42.236 42.059 -0.044 0.000 1.253 976 L HN -0.138 nan 8.230 nan 0.000 0.452 977 P HA 0.041 nan 4.420 nan 0.000 0.264 977 P C -0.626 176.575 177.300 -0.167 0.000 1.193 977 P CA 0.173 63.208 63.100 -0.108 0.000 0.763 977 P CB 0.516 32.165 31.700 -0.084 0.000 0.810 978 S N 2.267 117.829 115.700 -0.230 0.000 2.580 978 S HA 0.192 4.661 4.470 -0.000 0.000 0.266 978 S C 0.400 174.715 174.600 -0.474 0.000 1.354 978 S CA -0.219 57.783 58.200 -0.331 0.000 1.008 978 S CB 0.105 63.097 63.200 -0.347 0.000 0.898 978 S HN 0.359 nan 8.310 nan 0.000 0.555 979 M N 1.130 120.355 119.600 -0.625 0.000 2.342 979 M HA 0.420 4.900 4.480 -0.000 0.000 0.332 979 M C -1.211 174.592 176.300 -0.827 0.000 1.166 979 M CA 0.066 54.914 55.300 -0.752 0.000 1.086 979 M CB 0.506 32.382 32.600 -1.208 0.000 1.541 979 M HN 0.559 nan 8.290 nan 0.000 0.462 980 Y N 0.027 120.063 120.300 -0.439 0.000 2.429 980 Y HA 0.678 5.228 4.550 -0.000 0.000 0.342 980 Y C 0.588 176.195 175.900 -0.487 0.000 1.004 980 Y CA -0.980 56.848 58.100 -0.453 0.000 1.075 980 Y CB 1.925 40.102 38.460 -0.471 0.000 1.214 980 Y HN 0.711 nan 8.280 nan 0.000 0.455 981 G N 1.347 110.015 108.800 -0.219 0.000 2.417 981 G HA2 0.493 4.453 3.960 -0.000 0.000 0.334 981 G HA3 0.493 4.453 3.960 -0.000 0.000 0.334 981 G C -1.924 172.724 174.900 -0.419 0.000 1.150 981 G CA -0.488 44.549 45.100 -0.105 0.000 0.923 981 G HN 0.578 nan 8.290 nan 0.000 0.485 982 Y N 1.371 121.757 120.300 0.144 0.000 2.662 982 Y HA 0.299 4.849 4.550 -0.000 0.000 0.358 982 Y C -1.958 174.169 175.900 0.379 0.000 1.041 982 Y CA -2.471 55.752 58.100 0.204 0.000 1.184 982 Y CB 1.108 39.471 38.460 -0.161 0.000 1.114 982 Y HN 0.318 nan 8.280 nan 0.000 0.650 983 P HA -0.054 nan 4.420 nan 0.000 0.262 983 P C -0.425 177.072 177.300 0.329 0.000 1.182 983 P CA 0.534 63.789 63.100 0.259 0.000 0.761 983 P CB 0.896 32.661 31.700 0.109 0.000 0.795 984 N N 2.653 121.543 118.700 0.316 0.000 2.417 984 N HA 0.172 4.912 4.740 -0.000 0.000 0.300 984 N C 1.507 177.167 175.510 0.249 0.000 1.102 984 N CA -0.639 52.581 53.050 0.283 0.000 0.886 984 N CB 1.576 40.273 38.487 0.350 0.000 1.203 984 N HN 0.400 nan 8.380 nan 0.000 0.496 985 R N 0.282 120.855 120.500 0.121 0.000 2.193 985 R HA 0.016 4.355 4.340 -0.000 0.000 0.213 985 R C 0.161 176.538 176.300 0.128 0.000 1.055 985 R CA 0.897 57.071 56.100 0.124 0.000 0.995 985 R CB -0.312 29.999 30.300 0.019 0.000 0.893 985 R HN 0.422 nan 8.270 nan 0.000 0.459 986 N N 1.720 120.480 118.700 0.100 0.000 2.538 986 N HA -0.033 4.706 4.740 -0.000 0.000 0.291 986 N C 0.780 176.311 175.510 0.034 0.000 1.323 986 N CA -0.772 52.279 53.050 0.001 0.000 0.934 986 N CB -0.348 38.139 38.487 0.000 0.000 1.255 986 N HN 0.486 nan 8.380 nan 0.000 0.509 987 W N 0.928 122.257 121.300 0.047 0.000 2.341 987 W HA -0.067 4.593 4.660 -0.001 0.000 0.283 987 W C 0.556 177.101 176.519 0.043 0.000 1.215 987 W CA 0.244 57.624 57.345 0.058 0.000 1.211 987 W CB -0.539 28.955 29.460 0.057 0.000 1.131 987 W HN 0.093 nan 8.180 nan 0.000 0.552 988 K N 1.069 121.176 120.400 -0.489 0.000 2.007 988 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 988 K C 1.770 178.278 176.600 -0.153 0.000 1.047 988 K CA 2.053 58.074 56.287 -0.444 0.000 0.937 988 K CB -0.468 31.608 32.500 -0.706 0.000 0.718 988 K HN 0.177 nan 8.250 nan 0.000 0.438 989 D N 0.315 120.635 120.400 -0.133 0.000 2.360 989 D HA 0.018 4.658 4.640 -0.000 0.000 0.210 989 D C 0.160 176.458 176.300 -0.004 0.000 1.047 989 D CA -0.054 53.911 54.000 -0.058 0.000 0.854 989 D CB 0.076 40.837 40.800 -0.066 0.000 0.936 989 D HN -0.013 nan 8.370 nan 0.000 0.514 990 A N 1.365 124.202 122.820 0.028 0.000 2.515 990 A HA 0.457 4.777 4.320 -0.000 0.000 0.263 990 A C 1.175 178.801 177.584 0.069 0.000 1.096 990 A CA 0.244 52.323 52.037 0.071 0.000 0.769 990 A CB 0.161 19.241 19.000 0.133 0.000 1.040 990 A HN 0.261 nan 8.150 nan 0.000 0.505 991 G N 0.607 109.437 108.800 0.049 0.000 2.820 991 G HA2 0.293 4.252 3.960 -0.000 0.000 0.158 991 G HA3 0.293 4.252 3.960 -0.000 0.000 0.158 991 G C 0.630 175.558 174.900 0.047 0.000 1.715 991 G CA -0.223 44.901 45.100 0.041 0.000 1.057 991 G HN 0.653 nan 8.290 nan 0.000 0.525 992 L N -0.033 121.206 121.223 0.028 0.000 2.857 992 L HA 0.413 4.753 4.340 -0.000 0.000 0.249 992 L C 1.178 178.047 176.870 -0.001 0.000 1.172 992 L CA 0.567 55.416 54.840 0.016 0.000 0.980 992 L CB -0.008 42.056 42.059 0.007 0.000 1.299 992 L HN 0.388 nan 8.230 nan 0.000 0.535 993 K N -0.875 119.533 120.400 0.012 0.000 2.574 993 K HA 0.232 4.552 4.320 -0.000 0.000 0.215 993 K C 0.479 177.095 176.600 0.026 0.000 1.485 993 K CA 0.138 56.429 56.287 0.006 0.000 1.006 993 K CB 0.885 33.386 32.500 0.002 0.000 1.254 993 K HN 0.233 nan 8.250 nan 0.000 0.580 994 N N 0.899 119.624 118.700 0.042 0.000 2.238 994 N HA 0.077 4.817 4.740 -0.000 0.000 0.222 994 N C 0.312 175.877 175.510 0.092 0.000 1.133 994 N CA -0.183 52.899 53.050 0.054 0.000 0.854 994 N CB 1.117 39.626 38.487 0.035 0.000 1.041 994 N HN 0.040 nan 8.380 nan 0.000 0.510 995 G N 0.249 109.133 108.800 0.139 0.000 2.483 995 G HA2 0.394 4.354 3.960 -0.000 0.000 0.248 995 G HA3 0.394 4.354 3.960 -0.000 0.000 0.248 995 G C -0.727 174.368 174.900 0.326 0.000 1.248 995 G CA -0.068 45.176 45.100 0.240 0.000 0.838 995 G HN 0.094 nan 8.290 nan 0.000 0.566 996 V N 4.088 124.127 119.914 0.208 0.000 2.808 996 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 996 V C -2.179 173.689 176.094 -0.377 0.000 1.099 996 V CA -1.903 60.350 62.300 -0.078 0.000 0.920 996 V CB 2.947 34.736 31.823 -0.057 0.000 1.014 996 V HN 0.734 nan 8.190 nan 0.000 0.425 997 P HA 0.089 nan 4.420 nan 0.000 0.265 997 P C -0.196 176.843 177.300 -0.435 0.000 1.187 997 P CA 0.294 62.708 63.100 -1.144 0.000 0.766 997 P CB 0.714 31.359 31.700 -1.758 0.000 0.820 998 A N 3.656 126.340 122.820 -0.227 0.000 2.536 998 A HA 0.154 4.474 4.320 -0.000 0.000 0.234 998 A C 0.253 177.769 177.584 -0.114 0.000 1.076 998 A CA -0.161 51.828 52.037 -0.080 0.000 0.769 998 A CB -0.241 18.751 19.000 -0.013 0.000 1.020 998 A HN 0.424 nan 8.150 nan 0.000 0.508 999 V N 1.386 121.267 119.914 -0.056 0.000 2.383 999 V HA 0.512 4.632 4.120 -0.000 0.000 0.275 999 V C 1.174 177.247 176.094 -0.036 0.000 1.036 999 V CA 0.597 62.864 62.300 -0.054 0.000 0.889 999 V CB 1.180 32.985 31.823 -0.030 0.000 0.985 999 V HN 1.132 nan 8.190 nan 0.000 0.459 1000 G N 4.414 113.189 108.800 -0.042 0.000 3.863 1000 G HA2 0.481 4.441 3.960 -0.000 0.000 0.290 1000 G HA3 0.481 4.441 3.960 -0.000 0.000 0.290 1000 G C -0.616 174.273 174.900 -0.018 0.000 1.018 1000 G CA 0.075 45.159 45.100 -0.026 0.000 0.824 1000 G HN 0.527 nan 8.290 nan 0.000 0.507 1001 L N -0.155 121.057 121.223 -0.018 0.000 2.676 1001 L HA 0.557 4.896 4.340 -0.000 0.000 0.262 1001 L C -1.406 175.459 176.870 -0.009 0.000 0.932 1001 L CA -0.662 54.171 54.840 -0.011 0.000 0.932 1001 L CB 1.443 43.497 42.059 -0.009 0.000 1.355 1001 L HN -0.021 nan 8.230 nan 0.000 0.421 1002 K N 3.549 123.945 120.400 -0.007 0.000 2.350 1002 K HA 0.437 4.757 4.320 -0.000 0.000 0.241 1002 K C 0.241 176.839 176.600 -0.003 0.000 0.994 1002 K CA -1.020 55.265 56.287 -0.004 0.000 0.839 1002 K CB 2.165 34.663 32.500 -0.003 0.000 1.244 1002 K HN 0.510 nan 8.250 nan 0.000 0.443 1003 L N 1.938 123.161 121.223 0.000 0.000 2.013 1003 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 1003 L C 1.499 178.367 176.870 -0.004 0.000 1.073 1003 L CA 1.989 56.829 54.840 0.001 0.000 0.753 1003 L CB -0.764 41.298 42.059 0.005 0.000 0.890 1003 L HN 0.654 nan 8.230 nan 0.000 0.432 1004 N N -0.125 118.573 118.700 -0.004 0.000 2.149 1004 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 1004 N C 1.405 176.905 175.510 -0.017 0.000 1.019 1004 N CA 1.661 54.707 53.050 -0.008 0.000 0.857 1004 N CB -0.244 38.241 38.487 -0.005 0.000 0.997 1004 N HN 0.506 nan 8.380 nan 0.000 0.426 1005 D N 1.125 121.515 120.400 -0.017 0.000 2.123 1005 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 1005 D C 2.198 178.477 176.300 -0.036 0.000 0.992 1005 D CA 0.619 54.605 54.000 -0.024 0.000 0.833 1005 D CB -0.254 40.534 40.800 -0.019 0.000 0.954 1005 D HN 0.294 nan 8.370 nan 0.000 0.455 1006 L N 0.495 121.700 121.223 -0.031 0.000 2.056 1006 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 1006 L C 2.643 179.477 176.870 -0.060 0.000 1.078 1006 L CA 0.646 55.461 54.840 -0.041 0.000 0.749 1006 L CB -0.353 41.694 42.059 -0.021 0.000 0.901 1006 L HN -0.007 nan 8.230 nan 0.000 0.433 1007 I N -0.139 120.406 120.570 -0.042 0.000 2.226 1007 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 1007 I C 2.735 178.807 176.117 -0.075 0.000 1.100 1007 I CA 1.146 62.418 61.300 -0.047 0.000 1.374 1007 I CB -0.254 37.737 38.000 -0.015 0.000 1.057 1007 I HN 0.330 nan 8.210 nan 0.000 0.413 1008 Q N 1.788 121.551 119.800 -0.062 0.000 2.061 1008 Q HA -0.208 4.131 4.340 -0.000 0.000 0.204 1008 Q C 2.135 178.067 176.000 -0.112 0.000 0.984 1008 Q CA 1.792 57.554 55.803 -0.068 0.000 0.846 1008 Q CB -0.294 28.416 28.738 -0.047 0.000 0.902 1008 Q HN 0.354 nan 8.270 nan 0.000 0.421 1009 R N -0.341 120.083 120.500 -0.128 0.000 2.241 1009 R HA -0.082 4.258 4.340 -0.000 0.000 0.224 1009 R C 2.035 178.160 176.300 -0.292 0.000 1.101 1009 R CA 0.767 56.763 56.100 -0.174 0.000 0.995 1009 R CB -0.399 29.812 30.300 -0.148 0.000 0.870 1009 R HN 0.240 nan 8.270 nan 0.000 0.463 1010 L N 1.160 122.186 121.223 -0.327 0.000 2.191 1010 L HA -0.178 4.161 4.340 -0.000 0.000 0.212 1010 L C 2.089 178.525 176.870 -0.725 0.000 1.103 1010 L CA 1.717 56.209 54.840 -0.579 0.000 0.769 1010 L CB -0.259 41.513 42.059 -0.479 0.000 0.908 1010 L HN 0.103 nan 8.230 nan 0.000 0.438 1011 Q N -0.808 118.777 119.800 -0.359 0.000 2.119 1011 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 1011 Q C 2.328 178.230 176.000 -0.163 0.000 0.972 1011 Q CA 1.383 57.091 55.803 -0.159 0.000 0.847 1011 Q CB -0.434 28.278 28.738 -0.044 0.000 0.903 1011 Q HN 0.523 nan 8.270 nan 0.000 0.433 1012 L N -0.054 121.034 121.223 -0.224 0.000 2.141 1012 L HA -0.183 4.156 4.340 -0.000 0.000 0.209 1012 L C 2.116 178.817 176.870 -0.283 0.000 1.094 1012 L CA 0.863 55.586 54.840 -0.195 0.000 0.763 1012 L CB -0.117 41.832 42.059 -0.184 0.000 0.908 1012 L HN 0.274 nan 8.230 nan 0.000 0.437 1013 C N -1.072 117.912 119.300 -0.527 0.000 2.453 1013 C HA -0.198 4.262 4.460 -0.000 0.000 0.277 1013 C C 2.500 177.224 174.990 -0.443 0.000 1.262 1013 C CA 0.370 58.892 59.018 -0.826 0.000 1.718 1013 C CB -1.163 25.421 27.740 -1.926 0.000 2.031 1013 C HN 0.503 nan 8.230 nan 0.000 0.480 1014 Y N 0.946 121.055 120.300 -0.319 0.000 2.165 1014 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 1014 Y C 2.863 178.784 175.900 0.035 0.000 1.155 1014 Y CA 1.278 59.366 58.100 -0.020 0.000 1.164 1014 Y CB -0.412 38.064 38.460 0.027 0.000 0.978 1014 Y HN 0.464 nan 8.280 nan 0.000 0.513 1015 Q N -0.149 119.717 119.800 0.110 0.000 2.002 1015 Q HA -0.236 4.103 4.340 -0.000 0.000 0.204 1015 Q C 2.209 178.218 176.000 0.015 0.000 0.988 1015 Q CA 1.644 57.478 55.803 0.051 0.000 0.843 1015 Q CB -0.360 28.376 28.738 -0.004 0.000 0.908 1015 Q HN 0.318 nan 8.270 nan 0.000 0.420 1016 L N 0.289 121.482 121.223 -0.051 0.000 2.051 1016 L HA -0.253 4.086 4.340 -0.000 0.000 0.214 1016 L C 2.352 179.147 176.870 -0.123 0.000 1.076 1016 L CA 1.947 56.740 54.840 -0.077 0.000 0.758 1016 L CB -1.217 40.777 42.059 -0.109 0.000 0.890 1016 L HN 0.283 nan 8.230 nan 0.000 0.433 1017 T N -1.500 112.971 114.554 -0.139 0.000 2.643 1017 T HA -0.197 4.152 4.350 -0.000 0.000 0.264 1017 T C 1.807 176.380 174.700 -0.212 0.000 1.045 1017 T CA 2.002 63.900 62.100 -0.336 0.000 1.155 1017 T CB -0.439 68.205 68.868 -0.373 0.000 0.863 1017 T HN 0.381 nan 8.240 nan 0.000 0.420 1018 T N 1.468 116.098 114.554 0.126 0.000 2.685 1018 T HA -0.098 4.251 4.350 -0.000 0.000 0.268 1018 T C 1.786 176.519 174.700 0.055 0.000 1.034 1018 T CA 1.031 63.230 62.100 0.164 0.000 1.149 1018 T CB -0.556 68.402 68.868 0.150 0.000 0.860 1018 T HN 0.184 nan 8.240 nan 0.000 0.449 1019 V N 0.695 120.622 119.914 0.022 0.000 3.636 1019 V HA 0.376 4.495 4.120 -0.000 0.000 0.279 1019 V C 1.565 177.687 176.094 0.046 0.000 1.263 1019 V CA 0.876 63.194 62.300 0.030 0.000 1.182 1019 V CB -1.128 30.708 31.823 0.020 0.000 0.955 1019 V HN 0.774 nan 8.190 nan 0.000 0.443 1020 G N 1.064 109.873 108.800 0.014 0.000 2.155 1020 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 1020 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 1020 G C 0.442 175.483 174.900 0.235 0.000 0.983 1020 G CA 0.528 45.728 45.100 0.168 0.000 0.676 1020 G HN 0.559 nan 8.290 nan 0.000 0.528 1021 K N 0.469 120.896 120.400 0.045 0.000 3.006 1021 K HA 0.371 4.691 4.320 -0.000 0.000 0.262 1021 K C 1.198 177.858 176.600 0.101 0.000 1.289 1021 K CA -0.653 55.697 56.287 0.105 0.000 1.245 1021 K CB -0.313 32.212 32.500 0.041 0.000 1.614 1021 K HN 0.262 nan 8.250 nan 0.000 0.322 1022 F N 1.276 121.269 119.950 0.071 0.000 2.115 1022 F HA -0.275 4.252 4.527 -0.000 0.000 0.300 1022 F C 2.068 177.916 175.800 0.080 0.000 1.092 1022 F CA 1.482 59.535 58.000 0.089 0.000 1.245 1022 F CB -0.282 38.764 39.000 0.076 0.000 0.995 1022 F HN 0.390 nan 8.300 nan 0.000 0.481 1023 E N -0.232 120.119 120.200 0.251 0.000 2.077 1023 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 1023 E C 2.161 178.824 176.600 0.105 0.000 0.989 1023 E CA 1.361 57.851 56.400 0.150 0.000 0.800 1023 E CB -0.358 29.407 29.700 0.109 0.000 0.746 1023 E HN 0.539 nan 8.360 nan 0.000 0.452 1024 E N 0.379 120.626 120.200 0.079 0.000 2.152 1024 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 1024 E C 1.997 178.608 176.600 0.017 0.000 0.983 1024 E CA 0.655 57.075 56.400 0.034 0.000 0.818 1024 E CB 0.037 29.744 29.700 0.012 0.000 0.758 1024 E HN 0.190 nan 8.360 nan 0.000 0.467 1025 A N 0.375 123.216 122.820 0.036 0.000 1.933 1025 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 1025 A C 2.334 180.044 177.584 0.210 0.000 1.175 1025 A CA 1.193 53.251 52.037 0.034 0.000 0.628 1025 A CB -0.513 18.525 19.000 0.063 0.000 0.814 1025 A HN 0.201 nan 8.150 nan 0.000 0.444 1026 V N 0.207 120.257 119.914 0.226 0.000 2.427 1026 V HA -0.248 3.871 4.120 -0.000 0.000 0.248 1026 V C 2.388 178.578 176.094 0.160 0.000 1.051 1026 V CA 2.156 64.595 62.300 0.233 0.000 1.048 1026 V CB -0.808 31.108 31.823 0.156 0.000 0.666 1026 V HN 0.627 nan 8.190 nan 0.000 0.456 1027 E N 0.056 120.309 120.200 0.087 0.000 2.017 1027 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 1027 E C 2.307 178.916 176.600 0.014 0.000 0.997 1027 E CA 1.324 57.748 56.400 0.039 0.000 0.804 1027 E CB -0.208 29.502 29.700 0.016 0.000 0.757 1027 E HN 0.355 nan 8.360 nan 0.000 0.448 1028 K N 0.542 120.920 120.400 -0.037 0.000 2.063 1028 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 1028 K C 1.754 178.291 176.600 -0.104 0.000 1.048 1028 K CA 1.259 57.473 56.287 -0.121 0.000 0.928 1028 K CB -0.505 31.850 32.500 -0.241 0.000 0.713 1028 K HN 0.114 nan 8.250 nan 0.000 0.442 1029 F N 0.082 119.980 119.950 -0.088 0.000 2.102 1029 F HA -0.200 4.326 4.527 -0.000 0.000 0.298 1029 F C 2.532 178.295 175.800 -0.061 0.000 1.105 1029 F CA 1.162 59.107 58.000 -0.091 0.000 1.239 1029 F CB -0.036 38.926 39.000 -0.063 0.000 0.991 1029 F HN -0.006 nan 8.300 nan 0.000 0.474 1030 R N -0.110 120.486 120.500 0.160 0.000 2.096 1030 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 1030 R C 2.400 178.702 176.300 0.003 0.000 1.127 1030 R CA 1.521 57.657 56.100 0.060 0.000 0.968 1030 R CB -0.584 29.734 30.300 0.030 0.000 0.861 1030 R HN 0.105 nan 8.270 nan 0.000 0.440 1031 S N -0.154 115.541 115.700 -0.008 0.000 2.383 1031 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 1031 S C 1.799 176.379 174.600 -0.033 0.000 1.030 1031 S CA 1.423 59.598 58.200 -0.042 0.000 1.002 1031 S CB -0.186 62.987 63.200 -0.045 0.000 0.829 1031 S HN 0.400 nan 8.310 nan 0.000 0.467 1032 I N 0.839 121.400 120.570 -0.015 0.000 2.286 1032 I HA -0.099 4.070 4.170 -0.000 0.000 0.245 1032 I C 2.373 178.500 176.117 0.017 0.000 1.104 1032 I CA 0.786 62.081 61.300 -0.008 0.000 1.397 1032 I CB -0.353 37.637 38.000 -0.017 0.000 1.072 1032 I HN 0.308 nan 8.210 nan 0.000 0.417 1033 L N 0.770 122.015 121.223 0.036 0.000 2.013 1033 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 1033 L C 2.465 179.349 176.870 0.024 0.000 1.073 1033 L CA 1.762 56.624 54.840 0.036 0.000 0.753 1033 L CB -0.153 41.928 42.059 0.037 0.000 0.890 1033 L HN 0.260 nan 8.230 nan 0.000 0.432 1034 L N -1.418 119.790 121.223 -0.025 0.000 2.291 1034 L HA -0.127 4.213 4.340 -0.000 0.000 0.214 1034 L C 2.341 179.240 176.870 0.050 0.000 1.120 1034 L CA 0.569 55.370 54.840 -0.065 0.000 0.799 1034 L CB -0.277 41.568 42.059 -0.357 0.000 0.925 1034 L HN 0.182 nan 8.230 nan 0.000 0.446 1035 S N -0.864 114.856 115.700 0.034 0.000 2.496 1035 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 1035 S C 2.024 176.665 174.600 0.069 0.000 0.996 1035 S CA 0.251 58.490 58.200 0.065 0.000 0.927 1035 S CB 0.226 63.441 63.200 0.025 0.000 0.774 1035 S HN 0.132 nan 8.310 nan 0.000 0.524 1036 V N 3.266 123.217 119.914 0.061 0.000 2.332 1036 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 1036 V C -0.917 175.215 176.094 0.063 0.000 1.055 1036 V CA 1.570 63.901 62.300 0.052 0.000 1.038 1036 V CB -1.631 30.220 31.823 0.047 0.000 0.651 1036 V HN 0.372 nan 8.190 nan 0.000 0.450 1037 P HA -0.032 nan 4.420 nan 0.000 0.239 1037 P C 1.010 178.351 177.300 0.068 0.000 1.184 1037 P CA 1.054 64.205 63.100 0.085 0.000 0.760 1037 P CB -0.093 31.673 31.700 0.110 0.000 0.884 1038 L N -1.236 120.025 121.223 0.063 0.000 2.700 1038 L HA 0.223 4.563 4.340 -0.000 0.000 0.234 1038 L C 1.026 177.902 176.870 0.010 0.000 1.156 1038 L CA -0.217 54.637 54.840 0.025 0.000 0.946 1038 L CB -0.099 41.979 42.059 0.031 0.000 1.216 1038 L HN -0.077 nan 8.230 nan 0.000 0.493 1039 L N -0.474 120.761 121.223 0.020 0.000 2.431 1039 L HA 0.425 4.764 4.340 -0.000 0.000 0.260 1039 L C -0.183 176.694 176.870 0.012 0.000 1.098 1039 L CA -0.659 54.188 54.840 0.012 0.000 0.800 1039 L CB 1.802 43.871 42.059 0.016 0.000 1.210 1039 L HN -0.296 nan 8.230 nan 0.000 0.465 1040 V N 1.995 121.911 119.914 0.005 0.000 2.454 1040 V HA 0.227 4.346 4.120 -0.000 0.000 0.267 1040 V C -0.062 176.037 176.094 0.009 0.000 0.993 1040 V CA -0.381 61.923 62.300 0.007 0.000 0.836 1040 V CB 1.528 33.343 31.823 -0.014 0.000 1.055 1040 V HN 0.401 nan 8.190 nan 0.000 0.452 1041 V N 3.272 123.196 119.914 0.015 0.000 2.953 1041 V HA 0.302 4.422 4.120 -0.000 0.000 0.304 1041 V C 0.864 176.966 176.094 0.013 0.000 1.073 1041 V CA 0.336 62.643 62.300 0.012 0.000 1.064 1041 V CB 1.904 33.733 31.823 0.011 0.000 1.047 1041 V HN 0.845 nan 8.190 nan 0.000 0.478 1042 D N 1.534 121.939 120.400 0.009 0.000 2.468 1042 D HA 0.045 4.685 4.640 -0.000 0.000 0.243 1042 D C 0.169 176.474 176.300 0.008 0.000 0.994 1042 D CA 0.626 54.631 54.000 0.009 0.000 0.932 1042 D CB 0.290 41.093 40.800 0.006 0.000 1.078 1042 D HN 0.739 nan 8.370 nan 0.000 0.473 1043 N N 0.190 118.893 118.700 0.006 0.000 2.483 1043 N HA 0.096 4.836 4.740 -0.000 0.000 0.285 1043 N C 0.394 175.905 175.510 0.001 0.000 1.210 1043 N CA -0.686 52.367 53.050 0.004 0.000 0.931 1043 N CB 1.715 40.204 38.487 0.003 0.000 1.220 1043 N HN -0.271 nan 8.380 nan 0.000 0.542 1044 K N -0.814 119.585 120.400 -0.001 0.000 2.209 1044 K HA -0.231 4.089 4.320 -0.000 0.000 0.204 1044 K C 1.646 178.244 176.600 -0.002 0.000 1.048 1044 K CA 1.475 57.759 56.287 -0.005 0.000 0.940 1044 K CB -0.021 32.476 32.500 -0.006 0.000 0.729 1044 K HN 0.798 nan 8.250 nan 0.000 0.451 1045 Q N -0.138 119.663 119.800 0.002 0.000 2.245 1045 Q HA -0.107 4.232 4.340 -0.000 0.000 0.201 1045 Q C 1.583 177.587 176.000 0.007 0.000 0.955 1045 Q CA 1.234 57.039 55.803 0.005 0.000 0.870 1045 Q CB 0.044 28.786 28.738 0.006 0.000 0.945 1045 Q HN 0.306 nan 8.270 nan 0.000 0.461 1046 E N 0.589 120.793 120.200 0.006 0.000 2.204 1046 E HA -0.096 4.253 4.350 -0.000 0.000 0.194 1046 E C 1.734 178.338 176.600 0.007 0.000 0.989 1046 E CA 1.026 57.431 56.400 0.008 0.000 0.824 1046 E CB 0.033 29.737 29.700 0.007 0.000 0.756 1046 E HN 0.516 nan 8.360 nan 0.000 0.477 1047 I N 0.154 120.726 120.570 0.003 0.000 2.439 1047 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 1047 I C 2.360 178.479 176.117 0.004 0.000 1.139 1047 I CA 0.662 61.962 61.300 -0.000 0.000 1.438 1047 I CB -0.159 37.834 38.000 -0.012 0.000 1.085 1047 I HN 0.123 nan 8.210 nan 0.000 0.427 1048 A N 0.619 123.443 122.820 0.005 0.000 1.898 1048 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 1048 A C 2.182 179.777 177.584 0.017 0.000 1.181 1048 A CA 1.334 53.377 52.037 0.010 0.000 0.620 1048 A CB -0.466 18.540 19.000 0.010 0.000 0.819 1048 A HN 0.392 nan 8.150 nan 0.000 0.442 1049 E N -0.095 120.116 120.200 0.018 0.000 2.110 1049 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 1049 E C 2.294 178.909 176.600 0.026 0.000 0.988 1049 E CA 0.922 57.337 56.400 0.024 0.000 0.804 1049 E CB -0.284 29.428 29.700 0.021 0.000 0.745 1049 E HN 0.624 nan 8.360 nan 0.000 0.458 1050 A N 1.400 124.233 122.820 0.021 0.000 1.877 1050 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 1050 A C 2.148 179.749 177.584 0.027 0.000 1.186 1050 A CA 1.161 53.211 52.037 0.023 0.000 0.620 1050 A CB -0.303 18.709 19.000 0.019 0.000 0.822 1050 A HN 0.109 nan 8.150 nan 0.000 0.443 1051 Q N -0.255 119.559 119.800 0.023 0.000 2.084 1051 Q HA -0.221 4.118 4.340 -0.000 0.000 0.202 1051 Q C 2.184 178.204 176.000 0.033 0.000 0.978 1051 Q CA 1.870 57.688 55.803 0.025 0.000 0.844 1051 Q CB -0.423 28.325 28.738 0.017 0.000 0.898 1051 Q HN 0.843 nan 8.270 nan 0.000 0.426 1052 Q N 0.097 119.919 119.800 0.036 0.000 2.167 1052 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 1052 Q C 2.068 178.105 176.000 0.061 0.000 0.970 1052 Q CA 0.663 56.495 55.803 0.048 0.000 0.855 1052 Q CB -0.122 28.645 28.738 0.049 0.000 0.911 1052 Q HN 0.159 nan 8.270 nan 0.000 0.438 1053 L N 0.699 121.954 121.223 0.053 0.000 2.093 1053 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 1053 L C 1.880 178.787 176.870 0.062 0.000 1.085 1053 L CA 1.465 56.340 54.840 0.058 0.000 0.755 1053 L CB -0.284 41.798 42.059 0.040 0.000 0.904 1053 L HN 0.180 nan 8.230 nan 0.000 0.435 1054 I N -1.030 119.570 120.570 0.051 0.000 2.179 1054 I HA -0.310 3.859 4.170 -0.000 0.000 0.242 1054 I C 2.223 178.367 176.117 0.046 0.000 1.088 1054 I CA 1.654 62.983 61.300 0.047 0.000 1.357 1054 I CB -0.615 37.409 38.000 0.039 0.000 1.051 1054 I HN 0.251 nan 8.210 nan 0.000 0.409 1055 T N 1.373 115.955 114.554 0.047 0.000 2.665 1055 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 1055 T C 1.890 176.628 174.700 0.063 0.000 1.035 1055 T CA 1.624 63.752 62.100 0.047 0.000 1.151 1055 T CB -0.345 68.553 68.868 0.050 0.000 0.862 1055 T HN 0.244 nan 8.240 nan 0.000 0.438 1056 I N 0.643 121.272 120.570 0.099 0.000 2.163 1056 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 1056 I C 2.767 178.931 176.117 0.078 0.000 1.085 1056 I CA 1.012 62.412 61.300 0.166 0.000 1.347 1056 I CB -0.594 37.535 38.000 0.214 0.000 1.044 1056 I HN 0.355 nan 8.210 nan 0.000 0.408 1057 C N 0.959 120.273 119.300 0.023 0.000 2.413 1057 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 1057 C C 3.007 177.909 174.990 -0.147 0.000 1.236 1057 C CA 1.621 60.586 59.018 -0.089 0.000 1.735 1057 C CB -1.242 26.547 27.740 0.082 0.000 2.031 1057 C HN 0.569 nan 8.230 nan 0.000 0.474 1058 R N 1.502 121.973 120.500 -0.049 0.000 2.075 1058 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 1058 R C 1.832 178.089 176.300 -0.073 0.000 1.126 1058 R CA 1.717 57.786 56.100 -0.051 0.000 0.963 1058 R CB -0.797 29.490 30.300 -0.023 0.000 0.858 1058 R HN 0.428 nan 8.270 nan 0.000 0.435 1059 E N 0.355 120.530 120.200 -0.042 0.000 2.065 1059 E HA -0.239 4.111 4.350 -0.000 0.000 0.201 1059 E C 1.885 178.416 176.600 -0.116 0.000 1.016 1059 E CA 1.783 58.153 56.400 -0.050 0.000 0.818 1059 E CB -0.378 29.324 29.700 0.004 0.000 0.749 1059 E HN 0.481 nan 8.360 nan 0.000 0.453 1060 Y N 0.475 120.593 120.300 -0.303 0.000 2.263 1060 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 1060 Y C 2.355 178.066 175.900 -0.315 0.000 1.130 1060 Y CA 0.691 58.558 58.100 -0.388 0.000 1.179 1060 Y CB -0.192 37.659 38.460 -1.015 0.000 0.998 1060 Y HN 0.005 nan 8.280 nan 0.000 0.532 1061 I N -0.766 119.698 120.570 -0.176 0.000 2.179 1061 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 1061 I C 2.477 178.548 176.117 -0.075 0.000 1.088 1061 I CA 1.590 62.843 61.300 -0.079 0.000 1.357 1061 I CB -0.694 37.280 38.000 -0.043 0.000 1.051 1061 I HN 0.178 nan 8.210 nan 0.000 0.409 1062 V N 0.340 120.192 119.914 -0.103 0.000 2.548 1062 V HA -0.016 4.104 4.120 -0.000 0.000 0.249 1062 V C 2.233 178.147 176.094 -0.300 0.000 1.055 1062 V CA 1.899 64.125 62.300 -0.123 0.000 1.065 1062 V CB -1.091 30.671 31.823 -0.102 0.000 0.681 1062 V HN 0.389 nan 8.190 nan 0.000 0.462 1063 G N 0.587 109.205 108.800 -0.304 0.000 2.433 1063 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.216 1063 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.216 1063 G C 1.561 175.929 174.900 -0.887 0.000 1.186 1063 G CA 1.301 46.042 45.100 -0.598 0.000 0.779 1063 G HN 0.534 nan 8.290 nan 0.000 0.543 1064 L N 0.725 121.785 121.223 -0.273 0.000 2.141 1064 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 1064 L C 3.135 179.924 176.870 -0.135 0.000 1.094 1064 L CA 1.046 55.899 54.840 0.021 0.000 0.763 1064 L CB -0.433 41.838 42.059 0.353 0.000 0.908 1064 L HN 0.192 nan 8.230 nan 0.000 0.437 1065 S N -0.095 115.497 115.700 -0.180 0.000 2.368 1065 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 1065 S C 1.933 176.296 174.600 -0.396 0.000 1.029 1065 S CA 1.396 59.508 58.200 -0.146 0.000 0.988 1065 S CB -0.186 63.013 63.200 -0.002 0.000 0.838 1065 S HN 0.371 nan 8.310 nan 0.000 0.462 1066 M N 1.474 120.562 119.600 -0.853 0.000 2.086 1066 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 1066 M C 2.157 178.044 176.300 -0.688 0.000 1.067 1066 M CA 1.996 56.493 55.300 -1.337 0.000 1.116 1066 M CB -0.215 31.588 32.600 -1.327 0.000 1.348 1066 M HN 0.256 nan 8.290 nan 0.000 0.407 1067 E N 0.152 119.970 120.200 -0.637 0.000 2.058 1067 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 1067 E C 1.711 178.122 176.600 -0.315 0.000 0.997 1067 E CA 2.740 58.890 56.400 -0.417 0.000 0.801 1067 E CB -0.453 29.044 29.700 -0.339 0.000 0.746 1067 E HN 0.689 nan 8.360 nan 0.000 0.450 1068 T N -1.659 112.717 114.554 -0.298 0.000 2.929 1068 T HA -0.120 4.230 4.350 -0.000 0.000 0.271 1068 T C 1.697 176.323 174.700 -0.124 0.000 1.085 1068 T CA 1.182 63.158 62.100 -0.207 0.000 1.125 1068 T CB -0.148 68.647 68.868 -0.121 0.000 0.874 1068 T HN 0.068 nan 8.240 nan 0.000 0.494 1069 E N 1.286 121.416 120.200 -0.116 0.000 2.060 1069 E HA 0.024 4.373 4.350 -0.000 0.000 0.189 1069 E C 2.415 178.986 176.600 -0.047 0.000 0.974 1069 E CA 0.515 56.895 56.400 -0.033 0.000 0.808 1069 E CB -0.337 29.402 29.700 0.065 0.000 0.768 1069 E HN 0.562 nan 8.360 nan 0.000 0.453 1070 R N 1.304 121.749 120.500 -0.090 0.000 2.117 1070 R HA -0.150 4.189 4.340 -0.000 0.000 0.243 1070 R C 1.892 178.153 176.300 -0.066 0.000 1.143 1070 R CA 1.620 57.677 56.100 -0.072 0.000 0.968 1070 R CB -0.009 30.232 30.300 -0.098 0.000 0.863 1070 R HN -0.029 nan 8.270 nan 0.000 0.444 1071 K N -0.156 120.190 120.400 -0.091 0.000 2.439 1071 K HA -0.066 4.254 4.320 -0.000 0.000 0.197 1071 K C 1.761 178.330 176.600 -0.053 0.000 1.041 1071 K CA 0.904 57.144 56.287 -0.079 0.000 0.970 1071 K CB 0.208 32.639 32.500 -0.116 0.000 0.773 1071 K HN 0.239 nan 8.250 nan 0.000 0.479 1072 K N 0.045 120.419 120.400 -0.043 0.000 2.202 1072 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 1072 K C 0.333 176.923 176.600 -0.017 0.000 1.051 1072 K CA -0.096 56.176 56.287 -0.024 0.000 0.977 1072 K CB 0.141 32.632 32.500 -0.015 0.000 0.792 1072 K HN -0.069 nan 8.250 nan 0.000 0.469 1073 L N 3.001 124.214 121.223 -0.015 0.000 2.516 1073 L HA -0.033 4.307 4.340 -0.000 0.000 0.288 1073 L C -1.940 174.919 176.870 -0.017 0.000 1.246 1073 L CA -0.763 54.070 54.840 -0.011 0.000 0.844 1073 L CB -0.383 41.670 42.059 -0.009 0.000 1.106 1073 L HN 0.117 nan 8.230 nan 0.000 0.509 1074 P HA 0.165 nan 4.420 nan 0.000 0.277 1074 P C -1.372 175.912 177.300 -0.027 0.000 1.240 1074 P CA -0.583 62.505 63.100 -0.020 0.000 0.798 1074 P CB 0.530 32.219 31.700 -0.017 0.000 0.979 1075 K N 1.407 121.790 120.400 -0.028 0.000 3.122 1075 K HA 0.299 4.618 4.320 -0.000 0.000 0.193 1075 K C -0.008 176.570 176.600 -0.035 0.000 1.141 1075 K CA -0.600 55.666 56.287 -0.035 0.000 0.975 1075 K CB 0.807 33.288 32.500 -0.031 0.000 1.173 1075 K HN 0.161 nan 8.250 nan 0.000 0.546 1076 E N 0.987 121.164 120.200 -0.037 0.000 2.280 1076 E HA 0.052 4.402 4.350 -0.000 0.000 0.197 1076 E C 0.277 176.847 176.600 -0.049 0.000 0.913 1076 E CA 0.656 57.034 56.400 -0.036 0.000 0.995 1076 E CB -0.076 29.608 29.700 -0.028 0.000 0.991 1076 E HN 0.268 nan 8.360 nan 0.000 0.484 1077 T N 2.625 117.146 114.554 -0.054 0.000 2.802 1077 T HA 0.017 4.366 4.350 -0.000 0.000 0.305 1077 T C 1.377 176.016 174.700 -0.102 0.000 1.053 1077 T CA -0.109 61.950 62.100 -0.069 0.000 1.058 1077 T CB 0.749 69.580 68.868 -0.062 0.000 0.988 1077 T HN -0.025 nan 8.240 nan 0.000 0.539 1078 L N 1.020 122.163 121.223 -0.135 0.000 2.109 1078 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 1078 L C 2.309 179.047 176.870 -0.219 0.000 1.086 1078 L CA 1.738 56.446 54.840 -0.221 0.000 0.760 1078 L CB -0.612 41.273 42.059 -0.290 0.000 0.910 1078 L HN 0.556 nan 8.230 nan 0.000 0.437 1079 E N -0.213 119.894 120.200 -0.156 0.000 2.077 1079 E HA -0.234 4.115 4.350 -0.000 0.000 0.193 1079 E C 2.248 178.789 176.600 -0.097 0.000 0.989 1079 E CA 1.438 57.766 56.400 -0.119 0.000 0.800 1079 E CB -0.197 29.456 29.700 -0.078 0.000 0.746 1079 E HN 0.597 nan 8.360 nan 0.000 0.452 1080 Q N -0.332 119.418 119.800 -0.084 0.000 2.135 1080 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 1080 Q C 2.218 178.169 176.000 -0.081 0.000 0.981 1080 Q CA 1.557 57.320 55.803 -0.066 0.000 0.856 1080 Q CB -0.076 28.629 28.738 -0.054 0.000 0.902 1080 Q HN 0.373 nan 8.270 nan 0.000 0.425 1081 Q N 0.085 119.818 119.800 -0.111 0.000 2.187 1081 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 1081 Q C 1.728 177.630 176.000 -0.164 0.000 0.957 1081 Q CA 0.826 56.551 55.803 -0.129 0.000 0.857 1081 Q CB 0.206 28.859 28.738 -0.141 0.000 0.929 1081 Q HN 0.217 nan 8.270 nan 0.000 0.453 1082 K N 0.218 120.510 120.400 -0.180 0.000 2.148 1082 K HA -0.133 4.186 4.320 -0.000 0.000 0.204 1082 K C 2.048 178.570 176.600 -0.130 0.000 1.050 1082 K CA 0.885 57.062 56.287 -0.183 0.000 0.942 1082 K CB 0.007 32.408 32.500 -0.164 0.000 0.724 1082 K HN -0.062 nan 8.250 nan 0.000 0.446 1083 R N 1.848 122.295 120.500 -0.089 0.000 2.075 1083 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 1083 R C 1.833 178.096 176.300 -0.062 0.000 1.126 1083 R CA 1.279 57.352 56.100 -0.044 0.000 0.963 1083 R CB -0.522 29.766 30.300 -0.020 0.000 0.858 1083 R HN 0.138 nan 8.270 nan 0.000 0.435 1084 I N -0.317 120.207 120.570 -0.078 0.000 2.142 1084 I HA -0.358 3.812 4.170 -0.000 0.000 0.240 1084 I C 2.225 178.287 176.117 -0.092 0.000 1.078 1084 I CA 1.346 62.602 61.300 -0.072 0.000 1.343 1084 I CB -0.397 37.565 38.000 -0.064 0.000 1.046 1084 I HN 0.227 nan 8.210 nan 0.000 0.405 1085 C N 0.907 120.119 119.300 -0.146 0.000 2.398 1085 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 1085 C C 2.671 177.605 174.990 -0.094 0.000 1.222 1085 C CA 1.056 59.968 59.018 -0.178 0.000 1.746 1085 C CB -1.171 26.198 27.740 -0.618 0.000 2.039 1085 C HN 0.507 nan 8.230 nan 0.000 0.470 1086 E N 0.282 120.345 120.200 -0.228 0.000 2.038 1086 E HA -0.256 4.093 4.350 -0.000 0.000 0.195 1086 E C 2.169 178.158 176.600 -1.018 0.000 1.000 1086 E CA 1.537 57.633 56.400 -0.508 0.000 0.803 1086 E CB -0.274 29.262 29.700 -0.273 0.000 0.750 1086 E HN 0.647 nan 8.360 nan 0.000 0.448 1087 M N 0.412 119.752 119.600 -0.432 0.000 2.117 1087 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 1087 M C 2.553 178.766 176.300 -0.146 0.000 1.065 1087 M CA 1.488 56.695 55.300 -0.156 0.000 1.114 1087 M CB -0.329 32.261 32.600 -0.017 0.000 1.361 1087 M HN 0.143 nan 8.290 nan 0.000 0.408 1088 A N 0.355 123.113 122.820 -0.102 0.000 1.940 1088 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 1088 A C 2.330 179.871 177.584 -0.071 0.000 1.176 1088 A CA 1.982 54.015 52.037 -0.006 0.000 0.631 1088 A CB -0.849 18.183 19.000 0.052 0.000 0.814 1088 A HN 0.526 nan 8.150 nan 0.000 0.446 1089 A N -1.647 121.057 122.820 -0.194 0.000 2.016 1089 A HA 0.094 4.413 4.320 -0.000 0.000 0.217 1089 A C 1.976 179.519 177.584 -0.068 0.000 1.162 1089 A CA 1.175 52.995 52.037 -0.361 0.000 0.662 1089 A CB -0.617 17.959 19.000 -0.706 0.000 0.812 1089 A HN 0.535 nan 8.150 nan 0.000 0.450 1090 Y N -1.263 119.082 120.300 0.075 0.000 2.242 1090 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 1090 Y C 2.082 178.135 175.900 0.256 0.000 1.137 1090 Y CA 0.270 58.494 58.100 0.207 0.000 1.181 1090 Y CB -1.136 37.333 38.460 0.014 0.000 0.989 1090 Y HN 0.455 nan 8.280 nan 0.000 0.527 1091 F N 0.464 120.476 119.950 0.103 0.000 2.126 1091 F HA -0.314 4.213 4.527 -0.000 0.000 0.299 1091 F C 2.252 178.037 175.800 -0.024 0.000 1.096 1091 F CA 1.381 59.375 58.000 -0.009 0.000 1.255 1091 F CB -0.133 38.814 39.000 -0.087 0.000 0.997 1091 F HN -0.025 nan 8.300 nan 0.000 0.479 1092 T N -1.130 113.486 114.554 0.103 0.000 2.792 1092 T HA -0.303 4.047 4.350 -0.000 0.000 0.268 1092 T C 0.863 175.493 174.700 -0.117 0.000 1.059 1092 T CA 1.862 63.870 62.100 -0.152 0.000 1.136 1092 T CB -0.531 68.113 68.868 -0.374 0.000 0.846 1092 T HN 0.398 nan 8.240 nan 0.000 0.489 1093 H N 0.039 119.186 119.070 0.129 0.000 2.551 1093 H HA 0.384 4.940 4.556 -0.000 0.000 0.271 1093 H C 0.886 176.274 175.328 0.099 0.000 0.984 1093 H CA -0.276 55.850 56.048 0.130 0.000 1.164 1093 H CB 0.306 30.209 29.762 0.235 0.000 1.437 1093 H HN 0.136 nan 8.280 nan 0.000 0.550 1094 S N 1.388 117.197 115.700 0.181 0.000 2.576 1094 S HA 0.070 4.540 4.470 -0.000 0.000 0.276 1094 S C 0.373 174.970 174.600 -0.004 0.000 1.339 1094 S CA -0.578 57.682 58.200 0.099 0.000 1.039 1094 S CB 0.379 63.673 63.200 0.158 0.000 0.902 1094 S HN 0.385 nan 8.310 nan 0.000 0.516 1095 N N 2.980 121.669 118.700 -0.018 0.000 2.918 1095 N HA 0.310 5.050 4.740 -0.000 0.000 0.247 1095 N C -0.423 175.060 175.510 -0.046 0.000 1.117 1095 N CA -0.032 53.005 53.050 -0.023 0.000 1.005 1095 N CB 0.084 38.583 38.487 0.020 0.000 1.297 1095 N HN 0.431 nan 8.380 nan 0.000 0.513 1096 L N 0.196 121.345 121.223 -0.124 0.000 2.805 1096 L HA 0.423 4.762 4.340 -0.000 0.000 0.242 1096 L C 0.988 177.888 176.870 0.051 0.000 1.180 1096 L CA -1.073 53.682 54.840 -0.141 0.000 1.001 1096 L CB 0.294 42.122 42.059 -0.384 0.000 1.864 1096 L HN 0.260 nan 8.230 nan 0.000 0.551 1097 Q N -0.888 118.992 119.800 0.133 0.000 2.205 1097 Q HA 0.334 4.673 4.340 -0.000 0.000 0.249 1097 Q C -2.328 173.614 176.000 -0.097 0.000 0.948 1097 Q CA -1.889 53.900 55.803 -0.024 0.000 0.895 1097 Q CB 1.052 29.696 28.738 -0.157 0.000 1.249 1097 Q HN 0.147 nan 8.270 nan 0.000 0.458 1098 P HA -0.313 nan 4.420 nan 0.000 0.219 1098 P C 1.558 178.758 177.300 -0.166 0.000 1.158 1098 P CA 1.525 64.549 63.100 -0.126 0.000 0.895 1098 P CB 0.051 31.686 31.700 -0.108 0.000 0.792 1099 V N -1.236 118.528 119.914 -0.251 0.000 2.490 1099 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 1099 V C 2.060 177.986 176.094 -0.279 0.000 1.061 1099 V CA 2.082 64.204 62.300 -0.295 0.000 1.064 1099 V CB -0.947 30.638 31.823 -0.397 0.000 0.670 1099 V HN 0.199 nan 8.190 nan 0.000 0.461 1100 H N -1.467 117.541 119.070 -0.104 0.000 2.370 1100 H HA 0.103 4.659 4.556 -0.000 0.000 0.304 1100 H C 2.147 177.339 175.328 -0.227 0.000 1.055 1100 H CA 1.686 57.658 56.048 -0.127 0.000 1.373 1100 H CB -0.416 29.308 29.762 -0.063 0.000 1.423 1100 H HN 0.383 nan 8.280 nan 0.000 0.533 1101 M N 0.460 119.996 119.600 -0.108 0.000 2.195 1101 M HA -0.158 4.322 4.480 -0.000 0.000 0.260 1101 M C 2.076 178.255 176.300 -0.202 0.000 1.066 1101 M CA 1.398 56.581 55.300 -0.196 0.000 1.089 1101 M CB -0.173 32.336 32.600 -0.151 0.000 1.377 1101 M HN 0.124 nan 8.290 nan 0.000 0.411 1102 I N -1.103 119.376 120.570 -0.151 0.000 2.286 1102 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 1102 I C 1.932 177.973 176.117 -0.127 0.000 1.104 1102 I CA 0.582 61.804 61.300 -0.130 0.000 1.397 1102 I CB -0.240 37.697 38.000 -0.104 0.000 1.072 1102 I HN 0.238 nan 8.210 nan 0.000 0.417 1103 L N 0.394 121.551 121.223 -0.110 0.000 2.083 1103 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 1103 L C 2.472 179.260 176.870 -0.137 0.000 1.083 1103 L CA 1.747 56.540 54.840 -0.078 0.000 0.752 1103 L CB -0.719 41.339 42.059 -0.002 0.000 0.899 1103 L HN 0.252 nan 8.230 nan 0.000 0.433 1104 V N -3.280 116.471 119.914 -0.272 0.000 2.788 1104 V HA -0.085 4.035 4.120 -0.000 0.000 0.251 1104 V C 2.160 178.063 176.094 -0.319 0.000 1.068 1104 V CA 0.950 63.025 62.300 -0.376 0.000 1.090 1104 V CB -0.214 31.111 31.823 -0.830 0.000 0.710 1104 V HN 0.331 nan 8.190 nan 0.000 0.467 1105 L N 0.064 121.104 121.223 -0.305 0.000 2.109 1105 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 1105 L C 2.958 179.704 176.870 -0.206 0.000 1.086 1105 L CA 1.959 56.602 54.840 -0.328 0.000 0.760 1105 L CB -0.480 41.428 42.059 -0.250 0.000 0.910 1105 L HN 0.331 nan 8.230 nan 0.000 0.437 1106 R N -0.514 119.906 120.500 -0.135 0.000 2.091 1106 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 1106 R C 2.169 178.442 176.300 -0.045 0.000 1.136 1106 R CA 2.074 58.133 56.100 -0.070 0.000 0.959 1106 R CB -0.235 30.032 30.300 -0.054 0.000 0.856 1106 R HN 0.223 nan 8.270 nan 0.000 0.437 1107 T N 0.500 115.017 114.554 -0.062 0.000 2.674 1107 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 1107 T C 1.788 176.494 174.700 0.009 0.000 1.039 1107 T CA 1.432 63.520 62.100 -0.020 0.000 1.150 1107 T CB -0.339 68.515 68.868 -0.024 0.000 0.864 1107 T HN 0.481 nan 8.240 nan 0.000 0.427 1108 A N 1.361 124.133 122.820 -0.081 0.000 1.908 1108 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 1108 A C 2.238 179.933 177.584 0.185 0.000 1.181 1108 A CA 1.486 53.496 52.037 -0.044 0.000 0.627 1108 A CB -0.932 17.723 19.000 -0.575 0.000 0.818 1108 A HN 0.409 nan 8.150 nan 0.000 0.445 1109 L N 0.746 122.038 121.223 0.115 0.000 1.990 1109 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 1109 L C 1.978 179.023 176.870 0.290 0.000 1.072 1109 L CA 2.515 57.501 54.840 0.243 0.000 0.755 1109 L CB -0.864 41.270 42.059 0.125 0.000 0.889 1109 L HN 0.400 nan 8.230 nan 0.000 0.432 1110 N N -0.380 118.437 118.700 0.196 0.000 2.084 1110 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 1110 N C 1.967 177.639 175.510 0.270 0.000 1.030 1110 N CA 1.865 55.042 53.050 0.213 0.000 0.849 1110 N CB -0.463 38.097 38.487 0.123 0.000 1.012 1110 N HN 0.396 nan 8.380 nan 0.000 0.423 1111 L N -0.272 121.097 121.223 0.243 0.000 2.012 1111 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 1111 L C 2.104 179.093 176.870 0.199 0.000 1.073 1111 L CA 1.218 56.174 54.840 0.194 0.000 0.748 1111 L CB -0.514 41.654 42.059 0.181 0.000 0.891 1111 L HN 0.030 nan 8.230 nan 0.000 0.431 1112 F N -1.150 118.880 119.950 0.134 0.000 2.365 1112 F HA -0.196 4.330 4.527 -0.000 0.000 0.300 1112 F C 2.219 178.049 175.800 0.051 0.000 1.090 1112 F CA 0.998 59.056 58.000 0.096 0.000 1.408 1112 F CB -0.525 38.572 39.000 0.161 0.000 1.060 1112 F HN -0.041 nan 8.300 nan 0.000 0.534 1113 F N 1.194 121.257 119.950 0.189 0.000 2.098 1113 F HA -0.123 4.404 4.527 -0.000 0.000 0.294 1113 F C 2.234 178.050 175.800 0.026 0.000 1.107 1113 F CA 1.667 59.757 58.000 0.151 0.000 1.234 1113 F CB -0.512 38.626 39.000 0.231 0.000 1.002 1113 F HN -0.238 nan 8.300 nan 0.000 0.472 1114 K N -0.114 120.346 120.400 0.100 0.000 2.152 1114 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 1114 K C 1.663 178.181 176.600 -0.138 0.000 1.048 1114 K CA 1.272 57.550 56.287 -0.016 0.000 0.933 1114 K CB -0.474 32.068 32.500 0.069 0.000 0.721 1114 K HN 0.254 nan 8.250 nan 0.000 0.447 1115 L N 1.548 122.670 121.223 -0.169 0.000 2.645 1115 L HA 0.024 4.364 4.340 -0.000 0.000 0.235 1115 L C -0.277 176.407 176.870 -0.309 0.000 1.150 1115 L CA 0.783 55.519 54.840 -0.174 0.000 0.911 1115 L CB -0.446 41.480 42.059 -0.223 0.000 1.077 1115 L HN 0.047 nan 8.230 nan 0.000 0.438 1116 K N -0.074 119.948 120.400 -0.629 0.000 2.948 1116 K HA -0.298 4.022 4.320 -0.000 0.000 0.253 1116 K C 0.145 176.084 176.600 -1.102 0.000 0.970 1116 K CA 1.007 56.541 56.287 -1.255 0.000 0.716 1116 K CB -1.943 30.195 32.500 -0.604 0.000 1.249 1116 K HN 0.567 nan 8.250 nan 0.000 0.483 1117 N N 0.275 118.545 118.700 -0.716 0.000 3.271 1117 N HA 0.139 4.879 4.740 -0.000 0.000 0.303 1117 N C 0.471 175.897 175.510 -0.140 0.000 1.415 1117 N CA -0.316 52.555 53.050 -0.299 0.000 1.159 1117 N CB 0.167 38.598 38.487 -0.094 0.000 1.432 1117 N HN 0.148 nan 8.380 nan 0.000 0.521 1118 F N 0.223 120.202 119.950 0.048 0.000 2.202 1118 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 1118 F C 2.654 178.501 175.800 0.078 0.000 1.082 1118 F CA 0.738 58.790 58.000 0.087 0.000 1.313 1118 F CB 0.013 39.039 39.000 0.044 0.000 1.024 1118 F HN 0.282 nan 8.300 nan 0.000 0.495 1119 R N 0.127 120.749 120.500 0.203 0.000 2.075 1119 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 1119 R C 2.053 178.381 176.300 0.047 0.000 1.126 1119 R CA 1.786 57.957 56.100 0.118 0.000 0.963 1119 R CB -0.474 29.876 30.300 0.083 0.000 0.858 1119 R HN 0.124 nan 8.270 nan 0.000 0.435 1120 T N 0.328 114.896 114.554 0.024 0.000 2.904 1120 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 1120 T C 1.641 176.101 174.700 -0.400 0.000 1.059 1120 T CA 1.039 63.033 62.100 -0.176 0.000 1.137 1120 T CB -0.069 68.769 68.868 -0.050 0.000 0.879 1120 T HN 0.427 nan 8.240 nan 0.000 0.467 1121 A N 1.461 124.243 122.820 -0.063 0.000 1.902 1121 A HA 0.141 4.460 4.320 -0.000 0.000 0.217 1121 A C 2.613 180.244 177.584 0.078 0.000 1.181 1121 A CA 1.774 53.851 52.037 0.067 0.000 0.623 1121 A CB -1.032 18.185 19.000 0.362 0.000 0.818 1121 A HN 0.493 nan 8.150 nan 0.000 0.443 1122 A N -0.242 122.634 122.820 0.094 0.000 1.978 1122 A HA 0.147 4.467 4.320 -0.000 0.000 0.220 1122 A C 2.427 180.033 177.584 0.037 0.000 1.170 1122 A CA 2.035 54.122 52.037 0.083 0.000 0.636 1122 A CB -0.819 18.232 19.000 0.085 0.000 0.810 1122 A HN 1.019 nan 8.150 nan 0.000 0.448 1123 A N -1.177 121.621 122.820 -0.038 0.000 1.929 1123 A HA 0.068 4.387 4.320 -0.000 0.000 0.216 1123 A C 2.048 179.675 177.584 0.072 0.000 1.176 1123 A CA 1.097 53.118 52.037 -0.027 0.000 0.628 1123 A CB -0.685 18.252 19.000 -0.105 0.000 0.816 1123 A HN 0.546 nan 8.150 nan 0.000 0.444 1124 F N 0.070 119.993 119.950 -0.044 0.000 2.134 1124 F HA -0.175 4.352 4.527 -0.001 0.000 0.299 1124 F C 2.894 178.661 175.800 -0.055 0.000 1.097 1124 F CA 0.415 58.363 58.000 -0.087 0.000 1.264 1124 F CB -0.099 38.809 39.000 -0.153 0.000 1.001 1124 F HN 0.325 nan 8.300 nan 0.000 0.479 1125 A N 0.570 123.493 122.820 0.172 0.000 1.908 1125 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 1125 A C 2.126 179.742 177.584 0.053 0.000 1.181 1125 A CA 1.491 53.580 52.037 0.086 0.000 0.627 1125 A CB -0.658 18.384 19.000 0.070 0.000 0.818 1125 A HN 0.295 nan 8.150 nan 0.000 0.445 1126 R N -1.335 119.199 120.500 0.056 0.000 2.115 1126 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 1126 R C 2.464 178.781 176.300 0.027 0.000 1.100 1126 R CA 1.077 57.198 56.100 0.035 0.000 0.980 1126 R CB -0.220 30.101 30.300 0.035 0.000 0.875 1126 R HN 0.460 nan 8.270 nan 0.000 0.445 1127 R N 0.757 121.283 120.500 0.043 0.000 2.115 1127 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 1127 R C 2.144 178.434 176.300 -0.016 0.000 1.100 1127 R CA 0.805 56.914 56.100 0.015 0.000 0.980 1127 R CB -0.111 30.206 30.300 0.028 0.000 0.875 1127 R HN 0.106 nan 8.270 nan 0.000 0.445 1128 L N 1.227 122.442 121.223 -0.013 0.000 2.027 1128 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 1128 L C 1.959 178.810 176.870 -0.033 0.000 1.074 1128 L CA 1.640 56.456 54.840 -0.039 0.000 0.745 1128 L CB -0.623 41.414 42.059 -0.035 0.000 0.898 1128 L HN 0.148 nan 8.230 nan 0.000 0.433 1129 L N -0.290 120.922 121.223 -0.018 0.000 2.079 1129 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 1129 L C 2.600 179.457 176.870 -0.021 0.000 1.081 1129 L CA 1.750 56.578 54.840 -0.019 0.000 0.752 1129 L CB -0.653 41.400 42.059 -0.010 0.000 0.896 1129 L HN 0.470 nan 8.230 nan 0.000 0.433 1130 E N 0.452 120.641 120.200 -0.019 0.000 2.338 1130 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 1130 E C 2.127 178.709 176.600 -0.030 0.000 1.007 1130 E CA 0.521 56.909 56.400 -0.020 0.000 0.849 1130 E CB 0.092 29.783 29.700 -0.015 0.000 0.774 1130 E HN 0.536 nan 8.360 nan 0.000 0.506 1131 L N -0.194 121.005 121.223 -0.039 0.000 2.554 1131 L HA 0.102 4.442 4.340 -0.000 0.000 0.226 1131 L C 1.009 177.850 176.870 -0.049 0.000 1.137 1131 L CA 0.417 55.227 54.840 -0.050 0.000 0.863 1131 L CB -0.043 41.976 42.059 -0.066 0.000 0.985 1131 L HN 0.272 nan 8.230 nan 0.000 0.451 1132 G N 1.708 110.484 108.800 -0.041 0.000 2.385 1132 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.294 1132 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.294 1132 G C -1.995 172.879 174.900 -0.044 0.000 1.070 1132 G CA -0.357 44.719 45.100 -0.038 0.000 1.172 1132 G HN 0.211 nan 8.290 nan 0.000 0.516 1133 P HA 0.365 nan 4.420 nan 0.000 0.279 1133 P C 0.552 177.828 177.300 -0.039 0.000 1.282 1133 P CA -0.657 62.414 63.100 -0.047 0.000 0.788 1133 P CB 0.718 32.391 31.700 -0.046 0.000 1.139 1134 K N 0.214 120.592 120.400 -0.038 0.000 2.336 1134 K HA 0.065 4.384 4.320 -0.000 0.000 0.262 1134 K C -1.874 174.710 176.600 -0.027 0.000 0.992 1134 K CA -0.711 55.557 56.287 -0.031 0.000 0.927 1134 K CB -0.756 31.726 32.500 -0.029 0.000 0.956 1134 K HN 0.095 nan 8.250 nan 0.000 0.495 1135 P HA -0.263 nan 4.420 nan 0.000 0.215 1135 P C 1.055 178.343 177.300 -0.020 0.000 1.163 1135 P CA 1.607 64.695 63.100 -0.021 0.000 0.894 1135 P CB 0.073 31.762 31.700 -0.018 0.000 0.791 1136 E N -0.517 119.671 120.200 -0.019 0.000 2.058 1136 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 1136 E C 1.811 178.398 176.600 -0.022 0.000 0.997 1136 E CA 1.294 57.682 56.400 -0.019 0.000 0.801 1136 E CB -0.347 29.344 29.700 -0.015 0.000 0.746 1136 E HN -0.054 nan 8.360 nan 0.000 0.450 1137 V N 1.048 120.947 119.914 -0.024 0.000 2.358 1137 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 1137 V C 2.413 178.489 176.094 -0.030 0.000 1.047 1137 V CA 1.711 63.995 62.300 -0.028 0.000 1.035 1137 V CB -0.759 31.046 31.823 -0.030 0.000 0.658 1137 V HN 0.426 nan 8.190 nan 0.000 0.452 1138 A N -0.674 122.129 122.820 -0.028 0.000 1.877 1138 A HA -0.311 4.009 4.320 -0.000 0.000 0.216 1138 A C 2.186 179.754 177.584 -0.026 0.000 1.186 1138 A CA 2.126 54.147 52.037 -0.027 0.000 0.620 1138 A CB -0.520 18.465 19.000 -0.024 0.000 0.822 1138 A HN 0.606 nan 8.150 nan 0.000 0.443 1139 Q N -0.692 119.093 119.800 -0.025 0.000 2.030 1139 Q HA -0.255 4.084 4.340 -0.000 0.000 0.204 1139 Q C 2.365 178.345 176.000 -0.033 0.000 0.986 1139 Q CA 1.999 57.787 55.803 -0.026 0.000 0.843 1139 Q CB -0.245 28.480 28.738 -0.022 0.000 0.904 1139 Q HN 0.790 nan 8.270 nan 0.000 0.420 1140 Q N -0.471 119.308 119.800 -0.036 0.000 2.096 1140 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 1140 Q C 2.121 178.084 176.000 -0.061 0.000 0.982 1140 Q CA 1.863 57.637 55.803 -0.049 0.000 0.850 1140 Q CB -0.151 28.561 28.738 -0.044 0.000 0.901 1140 Q HN 0.367 nan 8.270 nan 0.000 0.422 1141 T N 0.579 115.104 114.554 -0.048 0.000 2.788 1141 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 1141 T C 1.651 176.327 174.700 -0.040 0.000 1.044 1141 T CA 1.025 63.099 62.100 -0.044 0.000 1.139 1141 T CB -0.113 68.739 68.868 -0.028 0.000 0.867 1141 T HN 0.252 nan 8.240 nan 0.000 0.454 1142 R N 0.895 121.375 120.500 -0.034 0.000 2.115 1142 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 1142 R C 2.553 178.830 176.300 -0.038 0.000 1.111 1142 R CA 0.939 57.023 56.100 -0.027 0.000 0.976 1142 R CB -0.184 30.103 30.300 -0.022 0.000 0.870 1142 R HN 0.352 nan 8.270 nan 0.000 0.445 1143 K N 1.359 121.727 120.400 -0.053 0.000 2.025 1143 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 1143 K C 2.032 178.569 176.600 -0.104 0.000 1.049 1143 K CA 1.256 57.504 56.287 -0.066 0.000 0.933 1143 K CB -0.026 32.433 32.500 -0.069 0.000 0.714 1143 K HN 0.085 nan 8.250 nan 0.000 0.438 1144 I N 1.258 121.733 120.570 -0.157 0.000 2.252 1144 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 1144 I C 2.370 178.421 176.117 -0.110 0.000 1.102 1144 I CA 0.490 61.623 61.300 -0.278 0.000 1.385 1144 I CB -0.240 37.561 38.000 -0.331 0.000 1.064 1144 I HN 0.217 nan 8.210 nan 0.000 0.414 1145 L N 1.023 122.222 121.223 -0.041 0.000 2.083 1145 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 1145 L C 2.705 179.585 176.870 0.017 0.000 1.083 1145 L CA 2.235 57.085 54.840 0.016 0.000 0.752 1145 L CB -0.700 41.367 42.059 0.013 0.000 0.899 1145 L HN 0.341 nan 8.230 nan 0.000 0.433 1146 S N -0.789 114.907 115.700 -0.007 0.000 2.406 1146 S HA -0.042 4.427 4.470 -0.000 0.000 0.228 1146 S C 2.135 176.729 174.600 -0.009 0.000 1.020 1146 S CA 0.654 58.849 58.200 -0.008 0.000 0.965 1146 S CB -0.929 62.261 63.200 -0.015 0.000 0.798 1146 S HN 0.500 nan 8.310 nan 0.000 0.488 1147 A N 1.304 124.123 122.820 -0.002 0.000 1.865 1147 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 1147 A C 2.491 180.060 177.584 -0.025 0.000 1.191 1147 A CA 1.625 53.674 52.037 0.020 0.000 0.623 1147 A CB -1.636 17.431 19.000 0.112 0.000 0.826 1147 A HN 0.706 nan 8.150 nan 0.000 0.444 1148 C N -0.206 119.144 119.300 0.083 0.000 2.410 1148 C HA -0.070 4.390 4.460 -0.000 0.000 0.281 1148 C C 2.435 177.424 174.990 -0.003 0.000 1.318 1148 C CA 1.117 60.181 59.018 0.076 0.000 1.776 1148 C CB -1.136 26.760 27.740 0.259 0.000 1.942 1148 C HN 0.564 nan 8.230 nan 0.000 0.508 1149 E N 0.790 120.988 120.200 -0.003 0.000 2.358 1149 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 1149 E C 1.950 178.527 176.600 -0.037 0.000 1.010 1149 E CA 0.560 56.956 56.400 -0.007 0.000 0.856 1149 E CB -0.272 29.429 29.700 0.001 0.000 0.795 1149 E HN 0.657 nan 8.360 nan 0.000 0.504 1150 K N 0.538 120.891 120.400 -0.078 0.000 2.288 1150 K HA -0.047 4.272 4.320 -0.000 0.000 0.201 1150 K C 0.753 177.290 176.600 -0.105 0.000 1.048 1150 K CA 0.519 56.753 56.287 -0.087 0.000 0.956 1150 K CB 0.145 32.583 32.500 -0.104 0.000 0.746 1150 K HN -0.108 nan 8.250 nan 0.000 0.461 1151 N N -0.008 118.604 118.700 -0.146 0.000 2.700 1151 N HA 0.071 4.811 4.740 -0.000 0.000 0.242 1151 N C -2.836 172.682 175.510 0.014 0.000 1.541 1151 N CA -1.565 51.427 53.050 -0.096 0.000 0.764 1151 N CB 0.942 39.322 38.487 -0.178 0.000 1.319 1151 N HN -0.170 nan 8.380 nan 0.000 0.518 1152 P HA 0.082 nan 4.420 nan 0.000 0.235 1152 P C -0.583 176.781 177.300 0.106 0.000 1.720 1152 P CA 0.478 63.632 63.100 0.091 0.000 1.003 1152 P CB -0.267 31.463 31.700 0.050 0.000 1.968 1153 T N 0.292 114.945 114.554 0.165 0.000 2.956 1153 T HA 0.225 4.575 4.350 -0.000 0.000 0.312 1153 T C -1.496 173.258 174.700 0.089 0.000 1.151 1153 T CA -0.627 61.537 62.100 0.107 0.000 1.024 1153 T CB 1.397 70.304 68.868 0.066 0.000 1.140 1153 T HN -0.068 nan 8.240 nan 0.000 0.473 1154 D N 3.202 123.613 120.400 0.019 0.000 2.280 1154 D HA 0.463 5.102 4.640 -0.000 0.000 0.243 1154 D C 1.077 177.293 176.300 -0.142 0.000 1.129 1154 D CA -0.185 53.785 54.000 -0.051 0.000 0.848 1154 D CB 1.911 42.717 40.800 0.011 0.000 1.107 1154 D HN 0.660 nan 8.370 nan 0.000 0.471 1155 A N 3.607 126.247 122.820 -0.300 0.000 1.835 1155 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 1155 A C 0.329 177.557 177.584 -0.592 0.000 1.199 1155 A CA 1.202 52.908 52.037 -0.552 0.000 0.615 1155 A CB -0.491 17.962 19.000 -0.911 0.000 0.838 1155 A HN 0.619 nan 8.150 nan 0.000 0.444 1156 Y N -1.106 119.147 120.300 -0.079 0.000 2.361 1156 Y HA 0.511 5.060 4.550 -0.000 0.000 0.332 1156 Y C 0.314 176.199 175.900 -0.025 0.000 1.101 1156 Y CA -1.037 57.029 58.100 -0.055 0.000 1.137 1156 Y CB 0.878 39.289 38.460 -0.080 0.000 1.207 1156 Y HN 0.330 nan 8.280 nan 0.000 0.463 1157 Q N 2.975 122.864 119.800 0.148 0.000 2.288 1157 Q HA 0.438 4.778 4.340 -0.000 0.000 0.258 1157 Q C -1.732 174.346 176.000 0.130 0.000 0.957 1157 Q CA 0.085 55.956 55.803 0.114 0.000 0.919 1157 Q CB 0.417 29.206 28.738 0.087 0.000 1.185 1157 Q HN 0.712 nan 8.270 nan 0.000 0.408 1158 L N 2.994 124.310 121.223 0.156 0.000 2.313 1158 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 1158 L C 0.142 177.153 176.870 0.234 0.000 1.010 1158 L CA -1.150 53.793 54.840 0.171 0.000 0.814 1158 L CB 1.309 43.475 42.059 0.177 0.000 1.304 1158 L HN 0.661 nan 8.230 nan 0.000 0.441 1159 N N 1.383 120.233 118.700 0.249 0.000 3.050 1159 N HA 0.119 4.859 4.740 -0.000 0.000 0.289 1159 N C -1.505 174.323 175.510 0.530 0.000 1.209 1159 N CA 0.158 53.398 53.050 0.317 0.000 1.154 1159 N CB -0.423 38.220 38.487 0.260 0.000 1.444 1159 N HN 0.473 nan 8.380 nan 0.000 0.529 1160 Y N 0.393 120.926 120.300 0.389 0.000 2.436 1160 Y HA 0.288 4.838 4.550 -0.000 0.000 0.327 1160 Y C -2.110 174.058 175.900 0.447 0.000 1.138 1160 Y CA -1.075 57.353 58.100 0.546 0.000 1.042 1160 Y CB 1.312 40.038 38.460 0.443 0.000 1.302 1160 Y HN 0.110 nan 8.280 nan 0.000 0.439 1161 D N 6.782 127.172 120.400 -0.017 0.000 2.481 1161 D HA 0.163 4.803 4.640 -0.000 0.000 0.246 1161 D C 0.101 175.917 176.300 -0.807 0.000 1.109 1161 D CA -0.415 53.410 54.000 -0.292 0.000 0.845 1161 D CB 2.012 42.856 40.800 0.074 0.000 1.160 1161 D HN 0.961 nan 8.370 nan 0.000 0.534 1162 M N 3.493 122.508 119.600 -0.975 0.000 2.492 1162 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 1162 M C 0.293 176.218 176.300 -0.625 0.000 1.090 1162 M CA 1.109 55.947 55.300 -0.770 0.000 1.110 1162 M CB 0.214 32.451 32.600 -0.605 0.000 1.407 1162 M HN 0.334 nan 8.290 nan 0.000 0.470 1163 H N -1.277 117.686 119.070 -0.177 0.000 2.594 1163 H HA 0.311 4.867 4.556 -0.000 0.000 0.279 1163 H C -0.436 174.846 175.328 -0.076 0.000 1.042 1163 H CA -0.034 55.959 56.048 -0.092 0.000 1.177 1163 H CB -0.158 29.564 29.762 -0.065 0.000 1.524 1163 H HN 0.442 nan 8.280 nan 0.000 0.537 1164 N N 2.140 120.817 118.700 -0.038 0.000 2.446 1164 N HA 0.177 4.917 4.740 -0.000 0.000 0.265 1164 N C -2.833 172.718 175.510 0.068 0.000 0.975 1164 N CA -1.788 51.313 53.050 0.085 0.000 0.928 1164 N CB 1.669 40.257 38.487 0.168 0.000 1.160 1164 N HN -0.197 nan 8.380 nan 0.000 0.495 1165 P HA -0.116 nan 4.420 nan 0.000 0.257 1165 P C -0.673 176.732 177.300 0.175 0.000 1.153 1165 P CA 0.916 64.057 63.100 0.068 0.000 0.762 1165 P CB 0.202 31.957 31.700 0.093 0.000 0.743 1166 F N 1.774 121.680 119.950 -0.072 0.000 2.282 1166 F HA 0.378 4.904 4.527 -0.000 0.000 0.289 1166 F C 0.409 176.115 175.800 -0.158 0.000 0.959 1166 F CA -0.516 57.353 58.000 -0.218 0.000 1.129 1166 F CB 0.909 39.765 39.000 -0.241 0.000 1.864 1166 F HN 0.135 nan 8.300 nan 0.000 0.569 1167 D N 0.464 120.878 120.400 0.023 0.000 2.595 1167 D HA 0.164 4.804 4.640 -0.000 0.000 0.116 1167 D C -1.025 175.129 176.300 -0.242 0.000 0.921 1167 D CA -0.100 53.851 54.000 -0.081 0.000 1.468 1167 D CB 0.280 41.035 40.800 -0.075 0.000 3.232 1167 D HN 0.175 nan 8.370 nan 0.000 0.781 1168 I N 1.226 121.658 120.570 -0.232 0.000 2.529 1168 I HA 0.136 4.305 4.170 -0.000 0.000 0.284 1168 I C 1.199 177.129 176.117 -0.313 0.000 1.082 1168 I CA -0.434 60.674 61.300 -0.320 0.000 1.406 1168 I CB 0.982 38.852 38.000 -0.217 0.000 1.405 1168 I HN 0.427 nan 8.210 nan 0.000 0.548 1169 C N 6.607 125.706 119.300 -0.335 0.000 2.555 1169 C HA 0.351 4.811 4.460 -0.000 0.000 0.385 1169 C C 1.642 176.366 174.990 -0.443 0.000 1.296 1169 C CA -0.572 58.212 59.018 -0.390 0.000 1.757 1169 C CB -0.625 26.930 27.740 -0.309 0.000 2.445 1169 C HN 0.937 nan 8.230 nan 0.000 0.571 1170 A N 4.242 126.647 122.820 -0.691 0.000 2.248 1170 A HA 0.277 4.597 4.320 -0.000 0.000 0.210 1170 A C 1.873 179.124 177.584 -0.554 0.000 1.174 1170 A CA 1.602 53.326 52.037 -0.522 0.000 0.750 1170 A CB -0.169 18.398 19.000 -0.721 0.000 0.780 1170 A HN 1.296 nan 8.150 nan 0.000 0.478 1171 A N -0.744 121.644 122.820 -0.720 0.000 1.988 1171 A HA 0.220 4.539 4.320 -0.000 0.000 0.201 1171 A C 2.199 179.272 177.584 -0.852 0.000 1.410 1171 A CA 1.234 52.825 52.037 -0.745 0.000 0.832 1171 A CB -0.430 17.988 19.000 -0.971 0.000 0.981 1171 A HN 0.838 nan 8.150 nan 0.000 0.492 1172 S N -2.438 112.855 115.700 -0.679 0.000 2.492 1172 S HA 0.146 4.616 4.470 -0.000 0.000 0.218 1172 S C 0.334 174.746 174.600 -0.313 0.000 1.016 1172 S CA 0.400 58.380 58.200 -0.367 0.000 0.916 1172 S CB -0.652 62.499 63.200 -0.083 0.000 0.791 1172 S HN 0.692 nan 8.310 nan 0.000 0.513 1173 Y N 1.994 122.179 120.300 -0.193 0.000 3.038 1173 Y HA -0.226 4.324 4.550 -0.000 0.000 0.176 1173 Y C 0.287 176.044 175.900 -0.239 0.000 1.628 1173 Y CA 0.340 58.317 58.100 -0.205 0.000 1.020 1173 Y CB -1.368 37.026 38.460 -0.111 0.000 1.423 1173 Y HN 0.608 nan 8.280 nan 0.000 0.418 1174 R N 1.647 121.988 120.500 -0.264 0.000 2.668 1174 R HA 0.548 4.888 4.340 -0.000 0.000 0.272 1174 R C -3.461 172.453 176.300 -0.643 0.000 1.019 1174 R CA -2.006 53.847 56.100 -0.412 0.000 0.894 1174 R CB 2.749 32.951 30.300 -0.163 0.000 1.228 1174 R HN -0.055 nan 8.270 nan 0.000 0.460 1175 P HA 0.191 nan 4.420 nan 0.000 0.271 1175 P C -0.455 176.419 177.300 -0.711 0.000 1.220 1175 P CA -0.090 62.343 63.100 -1.112 0.000 0.768 1175 P CB 0.751 31.489 31.700 -1.604 0.000 0.848 1176 I N 4.512 124.726 120.570 -0.593 0.000 2.460 1176 I HA 0.219 4.389 4.170 -0.000 0.000 0.277 1176 I C 0.416 176.403 176.117 -0.216 0.000 1.057 1176 I CA -0.994 60.139 61.300 -0.278 0.000 1.179 1176 I CB 0.182 38.088 38.000 -0.157 0.000 1.329 1176 I HN 0.267 nan 8.210 nan 0.000 0.478 1177 Y N 5.420 125.740 120.300 0.033 0.000 2.469 1177 Y HA -0.025 4.525 4.550 -0.000 0.000 0.353 1177 Y C 1.972 177.915 175.900 0.072 0.000 1.269 1177 Y CA -0.244 57.919 58.100 0.105 0.000 1.504 1177 Y CB 0.378 38.901 38.460 0.105 0.000 1.369 1177 Y HN 0.555 nan 8.280 nan 0.000 0.654 1178 R N 0.684 121.341 120.500 0.261 0.000 2.467 1178 R HA -0.298 4.042 4.340 -0.000 0.000 0.188 1178 R C 1.358 177.720 176.300 0.105 0.000 0.993 1178 R CA 1.927 58.117 56.100 0.150 0.000 0.511 1178 R CB -1.908 28.470 30.300 0.130 0.000 0.776 1178 R HN 0.915 nan 8.270 nan 0.000 0.297 1179 G N 2.613 111.470 108.800 0.094 0.000 3.448 1179 G HA2 0.101 4.061 3.960 -0.000 0.000 0.261 1179 G HA3 0.101 4.061 3.960 -0.000 0.000 0.261 1179 G C -0.013 174.926 174.900 0.065 0.000 1.173 1179 G CA -0.501 44.640 45.100 0.067 0.000 0.835 1179 G HN 0.205 nan 8.290 nan 0.000 0.534 1180 K N 1.575 122.025 120.400 0.082 0.000 2.219 1180 K HA 0.225 4.545 4.320 -0.000 0.000 0.258 1180 K C -2.212 174.418 176.600 0.050 0.000 1.008 1180 K CA -2.002 54.328 56.287 0.071 0.000 0.928 1180 K CB 0.607 33.163 32.500 0.094 0.000 0.983 1180 K HN 0.064 nan 8.250 nan 0.000 0.484 1181 P HA 0.069 nan 4.420 nan 0.000 0.271 1181 P C -0.604 176.721 177.300 0.041 0.000 1.220 1181 P CA -0.221 62.902 63.100 0.039 0.000 0.768 1181 P CB 0.530 32.251 31.700 0.035 0.000 0.848 1182 V N -0.020 119.919 119.914 0.042 0.000 2.971 1182 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 1182 V C -0.592 175.541 176.094 0.066 0.000 1.130 1182 V CA -0.924 61.405 62.300 0.049 0.000 0.964 1182 V CB 2.714 34.552 31.823 0.025 0.000 1.029 1182 V HN 0.322 nan 8.190 nan 0.000 0.427 1183 E N 2.218 122.481 120.200 0.105 0.000 2.158 1183 E HA 0.575 4.924 4.350 -0.000 0.000 0.271 1183 E C -1.068 175.632 176.600 0.166 0.000 0.911 1183 E CA -0.529 55.940 56.400 0.116 0.000 0.767 1183 E CB 2.571 32.345 29.700 0.123 0.000 1.120 1183 E HN 0.718 nan 8.360 nan 0.000 0.405 1184 K N 0.844 121.316 120.400 0.120 0.000 2.259 1184 K HA 0.324 4.644 4.320 -0.000 0.000 0.252 1184 K C -0.273 176.398 176.600 0.118 0.000 0.936 1184 K CA -0.733 55.633 56.287 0.132 0.000 0.810 1184 K CB 2.185 34.723 32.500 0.064 0.000 1.143 1184 K HN 0.549 nan 8.250 nan 0.000 0.427 1185 C N 4.808 124.205 119.300 0.162 0.000 2.596 1185 C HA 0.086 4.546 4.460 -0.000 0.000 0.414 1185 C C -0.589 174.430 174.990 0.048 0.000 1.396 1185 C CA -1.348 57.730 59.018 0.100 0.000 1.698 1185 C CB -0.173 27.649 27.740 0.136 0.000 2.572 1185 C HN 0.716 nan 8.230 nan 0.000 0.604 1186 P HA -0.092 nan 4.420 nan 0.000 0.230 1186 P C 1.298 178.604 177.300 0.010 0.000 1.158 1186 P CA 1.143 64.246 63.100 0.005 0.000 0.769 1186 P CB 0.072 31.760 31.700 -0.020 0.000 0.807 1187 L N 0.147 121.381 121.223 0.017 0.000 2.347 1187 L HA 0.070 4.409 4.340 -0.000 0.000 0.196 1187 L C 2.222 179.110 176.870 0.031 0.000 1.072 1187 L CA 1.754 56.608 54.840 0.025 0.000 0.817 1187 L CB -0.638 41.439 42.059 0.030 0.000 1.029 1187 L HN 0.032 nan 8.230 nan 0.000 0.478 1188 S N -1.162 114.559 115.700 0.035 0.000 2.501 1188 S HA 0.113 4.583 4.470 -0.000 0.000 0.220 1188 S C 1.497 176.110 174.600 0.023 0.000 0.997 1188 S CA 0.688 58.907 58.200 0.030 0.000 0.919 1188 S CB 0.388 63.607 63.200 0.031 0.000 0.778 1188 S HN 0.689 nan 8.310 nan 0.000 0.523 1189 G N 1.086 109.902 108.800 0.028 0.000 2.179 1189 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.260 1189 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.260 1189 G C 0.363 175.261 174.900 -0.004 0.000 0.977 1189 G CA 0.051 45.160 45.100 0.016 0.000 0.641 1189 G HN 1.389 nan 8.290 nan 0.000 0.533 1190 A N -0.622 122.196 122.820 -0.004 0.000 2.561 1190 A HA 0.438 4.757 4.320 -0.000 0.000 0.234 1190 A C 0.930 178.426 177.584 -0.148 0.000 1.055 1190 A CA 1.095 53.075 52.037 -0.095 0.000 0.756 1190 A CB 0.123 19.088 19.000 -0.057 0.000 0.986 1190 A HN 1.152 nan 8.150 nan 0.000 0.505 1191 C N 1.097 120.187 119.300 -0.349 0.000 2.391 1191 C HA 0.803 5.263 4.460 -0.000 0.000 0.339 1191 C C -0.549 174.053 174.990 -0.647 0.000 1.205 1191 C CA -0.260 58.577 59.018 -0.302 0.000 1.937 1191 C CB -0.096 27.530 27.740 -0.191 0.000 2.341 1191 C HN 0.754 nan 8.230 nan 0.000 0.516 1192 Y N 0.055 120.298 120.300 -0.095 0.000 2.562 1192 Y HA 0.437 4.987 4.550 -0.000 0.000 0.345 1192 Y C 0.422 176.325 175.900 0.006 0.000 1.045 1192 Y CA -0.683 57.345 58.100 -0.120 0.000 1.028 1192 Y CB 1.253 39.641 38.460 -0.121 0.000 1.297 1192 Y HN 0.665 nan 8.280 nan 0.000 0.463 1193 S N 2.487 118.338 115.700 0.251 0.000 2.576 1193 S HA 0.127 4.596 4.470 -0.000 0.000 0.276 1193 S C -1.906 172.858 174.600 0.273 0.000 1.339 1193 S CA -1.075 57.260 58.200 0.226 0.000 1.039 1193 S CB 1.039 64.376 63.200 0.229 0.000 0.902 1193 S HN 0.553 nan 8.310 nan 0.000 0.516 1194 P HA -0.251 nan 4.420 nan 0.000 0.219 1194 P C 0.865 178.188 177.300 0.040 0.000 1.151 1194 P CA 1.621 64.772 63.100 0.084 0.000 0.850 1194 P CB 0.022 31.747 31.700 0.042 0.000 0.784 1195 E N -0.126 120.062 120.200 -0.020 0.000 2.065 1195 E HA -0.190 4.160 4.350 -0.000 0.000 0.201 1195 E C 1.733 178.155 176.600 -0.296 0.000 1.016 1195 E CA 1.397 57.653 56.400 -0.241 0.000 0.818 1195 E CB -1.216 28.175 29.700 -0.515 0.000 0.749 1195 E HN 0.368 nan 8.360 nan 0.000 0.453 1196 F N 1.218 121.142 119.950 -0.043 0.000 2.771 1196 F HA 0.038 4.564 4.527 -0.000 0.000 0.299 1196 F C 1.001 176.719 175.800 -0.137 0.000 1.177 1196 F CA 0.146 58.084 58.000 -0.105 0.000 1.450 1196 F CB -0.554 38.356 39.000 -0.150 0.000 1.114 1196 F HN -0.172 nan 8.300 nan 0.000 0.587 1197 K N 0.644 121.070 120.400 0.042 0.000 2.489 1197 K HA 0.247 4.567 4.320 -0.000 0.000 0.278 1197 K C 1.348 177.931 176.600 -0.029 0.000 1.000 1197 K CA 1.038 57.325 56.287 0.001 0.000 1.012 1197 K CB 0.098 32.601 32.500 0.006 0.000 0.903 1197 K HN 0.373 nan 8.250 nan 0.000 0.485 1198 G N 2.153 110.928 108.800 -0.041 0.000 2.217 1198 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.246 1198 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.246 1198 G C -0.068 174.802 174.900 -0.050 0.000 0.990 1198 G CA 0.244 45.320 45.100 -0.039 0.000 0.627 1198 G HN 0.637 nan 8.290 nan 0.000 0.522 1199 Q N -0.094 119.664 119.800 -0.068 0.000 2.212 1199 Q HA 0.594 4.934 4.340 -0.000 0.000 0.238 1199 Q C 0.374 176.305 176.000 -0.116 0.000 0.955 1199 Q CA -0.979 54.782 55.803 -0.071 0.000 0.906 1199 Q CB 1.143 29.861 28.738 -0.033 0.000 1.215 1199 Q HN 0.205 nan 8.270 nan 0.000 0.478 1200 I N 1.306 121.823 120.570 -0.088 0.000 2.517 1200 I HA -0.043 4.126 4.170 -0.000 0.000 0.285 1200 I C 0.565 176.598 176.117 -0.139 0.000 1.106 1200 I CA -0.340 60.905 61.300 -0.092 0.000 1.402 1200 I CB -0.169 37.801 38.000 -0.051 0.000 1.399 1200 I HN 0.717 nan 8.210 nan 0.000 0.535 1201 C N 7.698 126.904 119.300 -0.156 0.000 2.563 1201 C HA -0.049 4.410 4.460 -0.000 0.000 0.411 1201 C C 2.096 177.072 174.990 -0.023 0.000 1.386 1201 C CA -0.051 58.882 59.018 -0.141 0.000 1.703 1201 C CB -0.417 27.311 27.740 -0.019 0.000 2.596 1201 C HN 0.984 nan 8.230 nan 0.000 0.605 1202 K N 3.415 123.849 120.400 0.057 0.000 2.228 1202 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 1202 K C 1.596 178.238 176.600 0.069 0.000 1.051 1202 K CA 1.218 57.539 56.287 0.057 0.000 0.960 1202 K CB 0.121 32.654 32.500 0.055 0.000 0.743 1202 K HN 0.747 nan 8.250 nan 0.000 0.458 1203 V N 0.425 120.402 119.914 0.106 0.000 2.302 1203 V HA -0.167 3.952 4.120 -0.000 0.000 0.243 1203 V C 2.077 178.193 176.094 0.036 0.000 1.036 1203 V CA 2.067 64.403 62.300 0.060 0.000 1.020 1203 V CB -0.325 31.529 31.823 0.050 0.000 0.657 1203 V HN 0.363 nan 8.190 nan 0.000 0.453 1204 T N -1.955 112.621 114.554 0.037 0.000 2.857 1204 T HA -0.116 4.233 4.350 -0.000 0.000 0.266 1204 T C 1.470 176.158 174.700 -0.019 0.000 1.048 1204 T CA 1.717 63.821 62.100 0.007 0.000 1.139 1204 T CB -0.124 68.752 68.868 0.012 0.000 0.874 1204 T HN 0.560 nan 8.240 nan 0.000 0.455 1205 T N -0.464 114.082 114.554 -0.014 0.000 6.412 1205 T HA -0.193 4.157 4.350 -0.000 0.000 0.279 1205 T C 0.857 175.534 174.700 -0.038 0.000 2.177 1205 T CA 1.389 63.474 62.100 -0.025 0.000 3.599 1205 T CB -1.450 67.400 68.868 -0.029 0.000 1.259 1205 T HN 0.514 nan 8.240 nan 0.000 1.146 1206 V N -3.426 116.459 119.914 -0.047 0.000 3.392 1206 V HA 0.526 4.646 4.120 -0.000 0.000 0.285 1206 V C 0.572 176.604 176.094 -0.104 0.000 1.582 1206 V CA 0.549 62.807 62.300 -0.069 0.000 1.034 1206 V CB 1.259 33.062 31.823 -0.033 0.000 0.846 1206 V HN 0.309 nan 8.190 nan 0.000 0.431 1207 T N 1.651 116.162 114.554 -0.071 0.000 2.934 1207 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 1207 T C -0.572 174.078 174.700 -0.083 0.000 1.005 1207 T CA -0.138 61.916 62.100 -0.077 0.000 1.041 1207 T CB 1.804 70.649 68.868 -0.039 0.000 1.042 1207 T HN 0.634 nan 8.240 nan 0.000 0.505 1208 E N 3.073 123.220 120.200 -0.088 0.000 2.092 1208 E HA 0.257 4.607 4.350 -0.000 0.000 0.271 1208 E C 1.098 177.645 176.600 -0.087 0.000 0.919 1208 E CA -0.344 56.004 56.400 -0.087 0.000 0.760 1208 E CB 0.483 30.141 29.700 -0.071 0.000 1.106 1208 E HN 0.609 nan 8.360 nan 0.000 0.408 1209 I N 3.549 124.042 120.570 -0.129 0.000 2.143 1209 I HA -0.330 3.839 4.170 -0.000 0.000 0.245 1209 I C 1.974 178.064 176.117 -0.046 0.000 1.068 1209 I CA 1.862 63.084 61.300 -0.131 0.000 1.326 1209 I CB -0.263 37.564 38.000 -0.288 0.000 1.028 1209 I HN 0.700 nan 8.210 nan 0.000 0.412 1210 G N -0.089 108.686 108.800 -0.040 0.000 2.426 1210 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.214 1210 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.214 1210 G C 0.738 175.629 174.900 -0.016 0.000 1.156 1210 G CA -0.225 44.867 45.100 -0.014 0.000 0.802 1210 G HN 0.084 nan 8.290 nan 0.000 0.534 1211 K N 1.717 122.096 120.400 -0.034 0.000 2.490 1211 K HA -0.119 4.200 4.320 -0.000 0.000 0.264 1211 K C -0.787 175.792 176.600 -0.035 0.000 1.027 1211 K CA 0.691 56.950 56.287 -0.047 0.000 1.139 1211 K CB 0.075 32.521 32.500 -0.090 0.000 0.792 1211 K HN 0.215 nan 8.250 nan 0.000 0.479 1212 D N 1.292 121.676 120.400 -0.027 0.000 2.256 1212 D HA 0.325 4.965 4.640 -0.000 0.000 0.250 1212 D C -0.298 175.987 176.300 -0.023 0.000 1.093 1212 D CA -0.266 53.725 54.000 -0.014 0.000 0.882 1212 D CB 0.944 41.744 40.800 -0.001 0.000 1.185 1212 D HN 0.257 nan 8.370 nan 0.000 0.437 1213 V N 0.030 119.935 119.914 -0.015 0.000 3.181 1213 V HA 0.436 4.556 4.120 -0.000 0.000 0.308 1213 V C 0.878 176.974 176.094 0.004 0.000 1.214 1213 V CA -0.824 61.468 62.300 -0.013 0.000 1.053 1213 V CB 1.434 33.242 31.823 -0.026 0.000 1.069 1213 V HN 0.526 nan 8.190 nan 0.000 0.441 1214 I N 1.338 121.918 120.570 0.016 0.000 2.439 1214 I HA 0.393 4.563 4.170 -0.000 0.000 0.251 1214 I C 1.293 177.413 176.117 0.005 0.000 1.139 1214 I CA 1.825 63.138 61.300 0.022 0.000 1.438 1214 I CB -0.165 37.865 38.000 0.050 0.000 1.085 1214 I HN 1.225 nan 8.210 nan 0.000 0.427 1215 G N 0.992 109.795 108.800 0.005 0.000 2.576 1215 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 1215 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 1215 G C -0.906 173.992 174.900 -0.002 0.000 1.242 1215 G CA -0.905 44.192 45.100 -0.005 0.000 0.819 1215 G HN 0.078 nan 8.290 nan 0.000 0.655 1216 L N 0.901 122.124 121.223 0.000 0.000 2.578 1216 L HA 0.496 4.836 4.340 -0.000 0.000 0.279 1216 L C 0.496 177.359 176.870 -0.012 0.000 1.227 1216 L CA 0.386 55.232 54.840 0.010 0.000 0.900 1216 L CB 0.159 42.227 42.059 0.013 0.000 1.144 1216 L HN 0.593 nan 8.230 nan 0.000 0.496 1217 R N 7.411 127.924 120.500 0.021 0.000 2.422 1217 R HA 0.361 4.700 4.340 -0.000 0.000 0.307 1217 R C -0.078 176.267 176.300 0.075 0.000 1.004 1217 R CA -0.208 55.901 56.100 0.016 0.000 0.882 1217 R CB 0.821 31.196 30.300 0.125 0.000 1.164 1217 R HN 0.890 nan 8.270 nan 0.000 0.489 1218 I N -1.911 118.683 120.570 0.041 0.000 3.994 1218 I HA 0.370 4.539 4.170 -0.000 0.000 0.323 1218 I C -0.182 175.968 176.117 0.056 0.000 1.501 1218 I CA -0.330 61.004 61.300 0.057 0.000 1.112 1218 I CB 1.156 39.176 38.000 0.034 0.000 1.254 1218 I HN 0.194 nan 8.210 nan 0.000 0.495 1219 S N 1.766 117.506 115.700 0.067 0.000 2.543 1219 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 1219 S C -2.290 172.392 174.600 0.136 0.000 1.152 1219 S CA -0.771 57.470 58.200 0.069 0.000 0.910 1219 S CB 1.868 65.079 63.200 0.018 0.000 1.105 1219 S HN 0.012 nan 8.310 nan 0.000 0.465 1220 P HA -0.062 nan 4.420 nan 0.000 0.220 1220 P C 1.643 179.070 177.300 0.212 0.000 1.148 1220 P CA 0.814 64.086 63.100 0.287 0.000 0.803 1220 P CB -0.037 31.756 31.700 0.156 0.000 0.782 1221 L N -0.323 120.949 121.223 0.082 0.000 2.089 1221 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 1221 L C 2.581 179.428 176.870 -0.038 0.000 1.079 1221 L CA 1.624 56.480 54.840 0.026 0.000 0.758 1221 L CB -1.140 40.920 42.059 0.001 0.000 0.891 1221 L HN 0.040 nan 8.230 nan 0.000 0.433 1222 Q N -0.849 118.857 119.800 -0.156 0.000 2.541 1222 Q HA -0.054 4.286 4.340 -0.000 0.000 0.215 1222 Q C -0.333 175.306 176.000 -0.602 0.000 0.977 1222 Q CA 0.510 56.081 55.803 -0.387 0.000 0.934 1222 Q CB 0.084 28.512 28.738 -0.517 0.000 0.988 1222 Q HN 0.384 nan 8.270 nan 0.000 0.521 1223 F N 0.802 120.763 119.950 0.017 0.000 2.371 1223 F HA 0.322 4.849 4.527 -0.000 0.000 0.343 1223 F C 0.358 176.168 175.800 0.016 0.000 1.150 1223 F CA -0.871 57.140 58.000 0.019 0.000 1.220 1223 F CB 0.508 39.522 39.000 0.023 0.000 1.475 1223 F HN -0.179 nan 8.300 nan 0.000 0.521 1224 R N 0.000 120.559 120.500 0.099 0.000 2.786 1224 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1224 R CA 0.000 56.143 56.100 0.071 0.000 0.921 1224 R CB 0.000 30.319 30.300 0.031 0.000 0.687 1224 R HN 0.000 nan 8.270 nan 0.000 0.535