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 2pso_1_C DATA FIRST_RESID 909 DATA SEQUENCE YLNHLIQGLQ KEAKEKFKGW VTCSSTDNTD LAFKKVGDGN PLKLWKASVE DATA SEQUENCE VEAPPSVVLN RVLRERHLWD EDFVQWKVVE TLDRQTEIYQ YVLNSMAPHP DATA SEQUENCE SRDFVVLRTW KTDLPKGMCT LVSLSVEHEE AQLLGGVRAV VMDSQYLIEX DATA SEQUENCE XXXXXSRLTH ICRIDLKGHS PEWYSKGFGH LCAAEVARIR NSFQ 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 909 Y HA 0.000 nan 4.550 nan 0.000 0.201 909 Y C 0.000 175.896 175.900 -0.006 0.000 1.272 909 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 909 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 910 L N 3.017 124.226 121.223 -0.023 0.000 2.261 910 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 910 L C -0.454 176.414 176.870 -0.004 0.000 1.059 910 L CA -0.835 53.999 54.840 -0.009 0.000 0.816 910 L CB 1.189 43.228 42.059 -0.034 0.000 1.191 910 L HN 0.391 nan 8.230 nan 0.000 0.431 911 N N 1.711 120.451 118.700 0.067 0.000 2.468 911 N HA 0.045 4.785 4.740 -0.000 0.000 0.265 911 N C -0.413 175.280 175.510 0.305 0.000 1.199 911 N CA 0.130 53.248 53.050 0.114 0.000 0.928 911 N CB 0.323 38.859 38.487 0.081 0.000 1.059 911 N HN 0.324 nan 8.380 nan 0.000 0.467 912 H N 2.267 121.344 119.070 0.011 0.000 2.360 912 H HA 0.163 4.719 4.556 -0.000 0.000 0.233 912 H C 0.922 176.258 175.328 0.013 0.000 1.473 912 H CA -0.376 55.679 56.048 0.013 0.000 1.352 912 H CB 0.055 29.826 29.762 0.015 0.000 1.493 912 H HN 0.505 nan 8.280 nan 0.000 0.533 913 L N -1.454 119.823 121.223 0.089 0.000 2.446 913 L HA 0.180 4.520 4.340 -0.000 0.000 0.219 913 L C 1.314 178.189 176.870 0.008 0.000 1.116 913 L CA 0.677 55.543 54.840 0.044 0.000 0.844 913 L CB -0.077 42.002 42.059 0.033 0.000 0.970 913 L HN 0.263 nan 8.230 nan 0.000 0.457 914 I N 0.607 121.157 120.570 -0.033 0.000 2.145 914 I HA -0.364 3.806 4.170 -0.000 0.000 0.244 914 I C 2.958 179.048 176.117 -0.045 0.000 1.075 914 I CA 1.920 63.178 61.300 -0.070 0.000 1.332 914 I CB -0.561 37.340 38.000 -0.164 0.000 1.033 914 I HN 0.410 nan 8.210 nan 0.000 0.410 915 Q N 0.495 120.276 119.800 -0.032 0.000 2.181 915 Q HA -0.161 4.179 4.340 -0.000 0.000 0.205 915 Q C 2.071 178.082 176.000 0.019 0.000 0.980 915 Q CA 1.631 57.438 55.803 0.006 0.000 0.862 915 Q CB -0.739 28.026 28.738 0.045 0.000 0.905 915 Q HN 0.777 nan 8.270 nan 0.000 0.429 916 G N -0.343 108.468 108.800 0.019 0.000 2.411 916 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.213 916 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.213 916 G C 1.394 176.302 174.900 0.013 0.000 1.166 916 G CA 0.559 45.672 45.100 0.021 0.000 0.802 916 G HN 0.497 nan 8.290 nan 0.000 0.533 917 L N 0.203 121.429 121.223 0.005 0.000 2.013 917 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 917 L C 3.120 179.990 176.870 -0.001 0.000 1.073 917 L CA 1.548 56.387 54.840 -0.001 0.000 0.753 917 L CB -0.547 41.506 42.059 -0.010 0.000 0.890 917 L HN 0.256 nan 8.230 nan 0.000 0.432 918 Q N 0.104 119.903 119.800 -0.001 0.000 2.002 918 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 918 Q C 2.685 178.697 176.000 0.020 0.000 0.988 918 Q CA 2.614 58.420 55.803 0.004 0.000 0.843 918 Q CB -0.325 28.419 28.738 0.009 0.000 0.908 918 Q HN 0.587 nan 8.270 nan 0.000 0.420 919 K N 1.339 121.757 120.400 0.030 0.000 2.147 919 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 919 K C 1.559 178.179 176.600 0.034 0.000 1.049 919 K CA 1.697 58.009 56.287 0.040 0.000 0.936 919 K CB -0.733 31.791 32.500 0.039 0.000 0.722 919 K HN 0.475 nan 8.250 nan 0.000 0.446 920 E N -0.137 120.077 120.200 0.023 0.000 2.058 920 E HA -0.145 4.204 4.350 -0.000 0.000 0.194 920 E C 2.295 178.908 176.600 0.023 0.000 0.997 920 E CA 1.158 57.570 56.400 0.019 0.000 0.801 920 E CB -0.229 29.479 29.700 0.012 0.000 0.746 920 E HN 0.530 nan 8.360 nan 0.000 0.450 921 A N 1.267 124.096 122.820 0.015 0.000 1.898 921 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 921 A C 2.051 179.663 177.584 0.047 0.000 1.181 921 A CA 1.466 53.509 52.037 0.010 0.000 0.620 921 A CB -0.321 18.663 19.000 -0.027 0.000 0.819 921 A HN 0.146 nan 8.150 nan 0.000 0.442 922 K N -0.496 119.941 120.400 0.062 0.000 2.009 922 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 922 K C 2.377 179.062 176.600 0.142 0.000 1.049 922 K CA 1.817 58.183 56.287 0.132 0.000 0.929 922 K CB -0.413 32.155 32.500 0.114 0.000 0.714 922 K HN 0.616 nan 8.250 nan 0.000 0.440 923 E N 2.156 122.401 120.200 0.075 0.000 2.085 923 E HA -0.209 4.140 4.350 -0.000 0.000 0.194 923 E C 1.485 178.109 176.600 0.039 0.000 0.994 923 E CA 1.639 58.061 56.400 0.038 0.000 0.801 923 E CB -0.540 29.173 29.700 0.021 0.000 0.743 923 E HN 0.347 nan 8.360 nan 0.000 0.453 924 K N -0.931 119.507 120.400 0.064 0.000 3.233 924 K HA 0.272 4.592 4.320 -0.000 0.000 0.283 924 K C -1.078 175.618 176.600 0.160 0.000 1.209 924 K CA -0.112 56.217 56.287 0.070 0.000 1.197 924 K CB -1.134 31.395 32.500 0.048 0.000 1.431 924 K HN 0.325 nan 8.250 nan 0.000 0.326 925 F N -0.396 119.518 119.950 -0.060 0.000 2.701 925 F HA 0.145 4.672 4.527 -0.001 0.000 0.310 925 F C -1.491 174.243 175.800 -0.110 0.000 0.975 925 F CA -0.689 57.265 58.000 -0.076 0.000 1.118 925 F CB 0.576 39.533 39.000 -0.072 0.000 1.399 925 F HN -0.020 nan 8.300 nan 0.000 0.662 926 K N 4.053 123.969 120.400 -0.807 0.000 2.593 926 K HA 0.463 4.783 4.320 -0.000 0.000 0.208 926 K C 0.733 176.731 176.600 -1.004 0.000 1.051 926 K CA 0.060 55.887 56.287 -0.766 0.000 1.111 926 K CB 0.981 33.234 32.500 -0.413 0.000 0.849 926 K HN 0.682 nan 8.250 nan 0.000 0.479 927 G N -0.033 107.731 108.800 -1.725 0.000 2.583 927 G HA2 0.246 4.206 3.960 -0.000 0.000 0.280 927 G HA3 0.246 4.206 3.960 -0.000 0.000 0.280 927 G C -1.229 173.231 174.900 -0.733 0.000 1.376 927 G CA -0.800 43.688 45.100 -1.019 0.000 1.043 927 G HN 0.166 nan 8.290 nan 0.000 0.538 928 W N -0.092 121.115 121.300 -0.155 0.000 2.322 928 W HA 0.474 5.134 4.660 -0.001 0.000 0.307 928 W C -0.173 176.297 176.519 -0.082 0.000 1.220 928 W CA -0.538 56.713 57.345 -0.158 0.000 1.210 928 W CB 1.174 30.565 29.460 -0.115 0.000 1.223 928 W HN 0.078 nan 8.180 nan 0.000 0.511 929 V N 3.931 123.751 119.914 -0.157 0.000 2.465 929 V HA 0.312 4.431 4.120 -0.000 0.000 0.279 929 V C 0.603 176.545 176.094 -0.254 0.000 1.045 929 V CA -0.801 61.328 62.300 -0.284 0.000 0.938 929 V CB 0.549 31.944 31.823 -0.713 0.000 0.986 929 V HN 0.616 nan 8.190 nan 0.000 0.467 930 T N 1.777 116.296 114.554 -0.058 0.000 2.874 930 T HA 0.581 4.931 4.350 -0.000 0.000 0.281 930 T C -0.233 174.531 174.700 0.107 0.000 0.994 930 T CA -0.629 61.489 62.100 0.030 0.000 1.015 930 T CB 1.199 70.085 68.868 0.030 0.000 1.028 930 T HN 0.665 nan 8.240 nan 0.000 0.523 931 C N 0.994 120.387 119.300 0.155 0.000 2.707 931 C HA 0.761 5.221 4.460 -0.000 0.000 0.313 931 C C 0.819 175.894 174.990 0.142 0.000 1.209 931 C CA -0.909 58.227 59.018 0.196 0.000 1.635 931 C CB 1.611 29.504 27.740 0.254 0.000 2.206 931 C HN 1.050 nan 8.230 nan 0.000 0.485 932 S N 1.485 117.277 115.700 0.153 0.000 2.562 932 S HA 0.495 4.965 4.470 -0.000 0.000 0.281 932 S C -0.164 174.545 174.600 0.182 0.000 1.333 932 S CA 0.181 58.459 58.200 0.130 0.000 1.052 932 S CB 0.328 63.596 63.200 0.113 0.000 0.884 932 S HN 1.140 nan 8.310 nan 0.000 0.506 933 S N 2.989 118.763 115.700 0.123 0.000 2.584 933 S HA 0.466 4.936 4.470 -0.000 0.000 0.280 933 S C -0.286 174.350 174.600 0.060 0.000 1.162 933 S CA -0.283 58.000 58.200 0.137 0.000 0.951 933 S CB 0.926 64.185 63.200 0.099 0.000 1.108 933 S HN 1.041 nan 8.310 nan 0.000 0.464 934 T N 0.891 115.467 114.554 0.036 0.000 2.732 934 T HA 0.470 4.820 4.350 -0.000 0.000 0.287 934 T C 0.293 174.991 174.700 -0.003 0.000 0.993 934 T CA 0.851 62.952 62.100 0.001 0.000 0.966 934 T CB 0.217 69.070 68.868 -0.024 0.000 1.047 934 T HN 0.961 nan 8.240 nan 0.000 0.527 935 D N 0.212 120.606 120.400 -0.011 0.000 2.907 935 D HA -0.216 4.424 4.640 -0.000 0.000 0.226 935 D C 0.211 176.500 176.300 -0.019 0.000 1.141 935 D CA 1.345 55.336 54.000 -0.015 0.000 0.779 935 D CB -1.880 38.910 40.800 -0.018 0.000 1.095 935 D HN 0.944 nan 8.370 nan 0.000 0.430 936 N N -0.500 118.190 118.700 -0.016 0.000 2.738 936 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 936 N C -1.018 174.475 175.510 -0.029 0.000 1.047 936 N CA 1.680 54.718 53.050 -0.020 0.000 0.707 936 N CB -1.023 37.450 38.487 -0.023 0.000 0.937 936 N HN 0.642 nan 8.380 nan 0.000 0.545 937 T N -2.691 111.848 114.554 -0.025 0.000 2.907 937 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 937 T C -0.719 173.962 174.700 -0.031 0.000 1.043 937 T CA -1.053 61.025 62.100 -0.037 0.000 1.003 937 T CB 2.085 70.930 68.868 -0.039 0.000 1.084 937 T HN -0.013 nan 8.240 nan 0.000 0.483 938 D N 1.603 121.974 120.400 -0.048 0.000 2.232 938 D HA 0.531 5.170 4.640 -0.000 0.000 0.242 938 D C -0.782 175.494 176.300 -0.040 0.000 1.093 938 D CA -0.401 53.572 54.000 -0.045 0.000 0.845 938 D CB 1.776 42.531 40.800 -0.074 0.000 1.124 938 D HN 0.361 nan 8.370 nan 0.000 0.467 939 L N 1.795 123.022 121.223 0.007 0.000 2.346 939 L HA 0.761 5.101 4.340 -0.000 0.000 0.276 939 L C -1.035 175.911 176.870 0.126 0.000 1.006 939 L CA -0.610 54.270 54.840 0.066 0.000 0.817 939 L CB 1.549 43.651 42.059 0.072 0.000 1.272 939 L HN 0.510 nan 8.230 nan 0.000 0.421 940 A N 3.613 126.553 122.820 0.201 0.000 2.587 940 A HA 0.822 5.142 4.320 -0.000 0.000 0.293 940 A C -1.464 176.365 177.584 0.408 0.000 1.087 940 A CA -0.489 51.685 52.037 0.229 0.000 0.692 940 A CB 1.192 20.246 19.000 0.090 0.000 1.291 940 A HN 0.703 nan 8.150 nan 0.000 0.407 941 F N -0.300 119.731 119.950 0.136 0.000 2.631 941 F HA 0.913 5.441 4.527 0.000 0.000 0.328 941 F C -0.462 175.232 175.800 -0.178 0.000 1.067 941 F CA -0.937 56.931 58.000 -0.220 0.000 0.969 941 F CB 1.857 40.234 39.000 -1.038 0.000 1.332 941 F HN 0.666 nan 8.300 nan 0.000 0.490 942 K N 1.211 121.432 120.400 -0.298 0.000 2.525 942 K HA 0.642 4.961 4.320 -0.000 0.000 0.254 942 K C -1.446 174.965 176.600 -0.316 0.000 0.934 942 K CA -0.682 55.278 56.287 -0.545 0.000 0.802 942 K CB 2.009 33.810 32.500 -1.166 0.000 1.295 942 K HN 1.081 nan 8.250 nan 0.000 0.433 943 K N 2.034 122.292 120.400 -0.237 0.000 2.234 943 K HA 0.379 4.699 4.320 -0.000 0.000 0.282 943 K C -0.412 176.058 176.600 -0.216 0.000 1.039 943 K CA -0.507 55.680 56.287 -0.167 0.000 0.928 943 K CB 1.008 33.453 32.500 -0.091 0.000 1.039 943 K HN 0.392 nan 8.250 nan 0.000 0.470 944 V N 2.037 121.847 119.914 -0.173 0.000 2.406 944 V HA 0.419 4.539 4.120 -0.000 0.000 0.272 944 V C 1.300 177.328 176.094 -0.110 0.000 1.043 944 V CA -0.846 61.362 62.300 -0.153 0.000 0.915 944 V CB 1.258 33.010 31.823 -0.119 0.000 0.988 944 V HN 0.978 nan 8.190 nan 0.000 0.466 945 G N 2.351 111.085 108.800 -0.108 0.000 2.661 945 G HA2 0.177 4.137 3.960 -0.000 0.000 0.292 945 G HA3 0.177 4.137 3.960 -0.000 0.000 0.292 945 G C 0.242 175.106 174.900 -0.060 0.000 0.781 945 G CA 0.062 45.115 45.100 -0.077 0.000 1.860 945 G HN 0.848 nan 8.290 nan 0.000 0.512 946 D N 0.882 121.252 120.400 -0.050 0.000 2.348 946 D HA 0.163 4.803 4.640 -0.000 0.000 0.283 946 D C 1.939 178.222 176.300 -0.028 0.000 1.096 946 D CA 1.309 55.286 54.000 -0.040 0.000 0.863 946 D CB 0.230 41.005 40.800 -0.042 0.000 1.465 946 D HN 0.589 nan 8.370 nan 0.000 0.515 947 G N 0.716 109.500 108.800 -0.026 0.000 2.284 947 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.230 947 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.230 947 G C 0.331 175.221 174.900 -0.017 0.000 1.021 947 G CA 0.139 45.228 45.100 -0.018 0.000 0.619 947 G HN 0.386 nan 8.290 nan 0.000 0.510 948 N N 1.661 120.348 118.700 -0.020 0.000 2.422 948 N HA 0.494 5.234 4.740 -0.000 0.000 0.266 948 N C -1.331 174.164 175.510 -0.025 0.000 1.007 948 N CA -1.499 51.540 53.050 -0.018 0.000 0.941 948 N CB 1.857 40.335 38.487 -0.015 0.000 1.115 948 N HN 0.024 nan 8.380 nan 0.000 0.492 949 P HA 0.031 nan 4.420 nan 0.000 0.228 949 P C 0.225 177.507 177.300 -0.030 0.000 1.151 949 P CA 0.597 63.685 63.100 -0.020 0.000 0.770 949 P CB 0.319 32.017 31.700 -0.005 0.000 0.786 950 L N -0.070 121.137 121.223 -0.027 0.000 2.456 950 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 950 L C 0.947 177.775 176.870 -0.071 0.000 1.189 950 L CA 0.156 54.976 54.840 -0.034 0.000 0.846 950 L CB 0.215 42.259 42.059 -0.025 0.000 1.111 950 L HN -0.133 nan 8.230 nan 0.000 0.475 951 K N 2.178 122.514 120.400 -0.107 0.000 2.118 951 K HA 0.411 4.731 4.320 -0.000 0.000 0.264 951 K C -0.827 175.641 176.600 -0.220 0.000 1.000 951 K CA -0.853 55.283 56.287 -0.251 0.000 0.929 951 K CB 1.223 33.402 32.500 -0.536 0.000 1.021 951 K HN 0.191 nan 8.250 nan 0.000 0.463 952 L N 2.783 123.868 121.223 -0.230 0.000 2.276 952 L HA 0.336 4.675 4.340 -0.000 0.000 0.286 952 L C -1.573 175.280 176.870 -0.028 0.000 1.061 952 L CA -0.024 54.785 54.840 -0.052 0.000 0.807 952 L CB 0.202 42.209 42.059 -0.087 0.000 1.177 952 L HN 0.484 nan 8.230 nan 0.000 0.429 953 W N 5.138 126.611 121.300 0.289 0.000 2.573 953 W HA 0.552 5.212 4.660 0.000 0.000 0.326 953 W C -0.216 176.389 176.519 0.144 0.000 1.049 953 W CA -0.636 56.875 57.345 0.277 0.000 1.220 953 W CB 1.317 30.873 29.460 0.160 0.000 1.373 953 W HN 0.368 nan 8.180 nan 0.000 0.507 954 K N 2.208 122.762 120.400 0.257 0.000 2.274 954 K HA 0.807 5.127 4.320 -0.000 0.000 0.262 954 K C -0.987 175.544 176.600 -0.115 0.000 0.961 954 K CA -0.548 55.627 56.287 -0.187 0.000 0.833 954 K CB 1.092 33.052 32.500 -0.901 0.000 1.102 954 K HN 0.542 nan 8.250 nan 0.000 0.436 955 A N 2.624 125.354 122.820 -0.149 0.000 2.374 955 A HA 0.580 4.900 4.320 -0.000 0.000 0.305 955 A C -1.127 176.374 177.584 -0.138 0.000 1.053 955 A CA -0.628 51.333 52.037 -0.127 0.000 0.726 955 A CB 1.895 20.825 19.000 -0.117 0.000 1.229 955 A HN 0.578 nan 8.150 nan 0.000 0.431 956 S N -0.076 115.549 115.700 -0.126 0.000 2.568 956 S HA 0.833 5.303 4.470 -0.000 0.000 0.302 956 S C -0.355 174.187 174.600 -0.096 0.000 1.082 956 S CA -0.195 57.935 58.200 -0.118 0.000 1.009 956 S CB 1.618 64.742 63.200 -0.127 0.000 1.069 956 S HN 1.714 nan 8.310 nan 0.000 0.500 957 V N -1.513 118.345 119.914 -0.094 0.000 3.206 957 V HA 1.004 5.124 4.120 -0.000 0.000 0.305 957 V C -0.384 175.660 176.094 -0.084 0.000 1.257 957 V CA -1.028 61.222 62.300 -0.084 0.000 1.057 957 V CB 0.980 32.750 31.823 -0.087 0.000 1.075 957 V HN 0.873 nan 8.190 nan 0.000 0.443 958 E N -0.247 119.908 120.200 -0.075 0.000 2.266 958 E HA 0.740 5.090 4.350 -0.000 0.000 0.277 958 E C -0.649 175.898 176.600 -0.089 0.000 1.018 958 E CA -0.317 56.036 56.400 -0.077 0.000 0.840 958 E CB 1.805 31.467 29.700 -0.064 0.000 1.082 958 E HN 1.996 nan 8.360 nan 0.000 0.395 959 V N 1.220 121.068 119.914 -0.109 0.000 2.569 959 V HA 0.642 4.762 4.120 -0.000 0.000 0.301 959 V C 0.280 176.279 176.094 -0.158 0.000 1.044 959 V CA 0.277 62.493 62.300 -0.139 0.000 0.874 959 V CB 1.337 33.050 31.823 -0.183 0.000 1.002 959 V HN 1.086 nan 8.190 nan 0.000 0.424 960 E N 4.727 124.845 120.200 -0.137 0.000 2.614 960 E HA 0.650 5.000 4.350 -0.000 0.000 0.321 960 E C 0.122 176.618 176.600 -0.174 0.000 1.354 960 E CA 0.526 56.855 56.400 -0.120 0.000 1.469 960 E CB 0.296 29.954 29.700 -0.069 0.000 1.197 960 E HN 1.843 nan 8.360 nan 0.000 0.497 961 A N 0.914 123.599 122.820 -0.226 0.000 2.608 961 A HA 0.735 5.055 4.320 -0.000 0.000 0.292 961 A C -3.090 174.362 177.584 -0.220 0.000 1.066 961 A CA -1.412 50.452 52.037 -0.289 0.000 0.676 961 A CB 1.321 19.956 19.000 -0.607 0.000 1.277 961 A HN 0.261 nan 8.150 nan 0.000 0.413 962 P HA 0.297 nan 4.420 nan 0.000 0.271 962 P C -2.022 175.197 177.300 -0.136 0.000 1.216 962 P CA -0.966 62.059 63.100 -0.125 0.000 0.776 962 P CB 0.309 31.957 31.700 -0.088 0.000 0.881 963 P HA -0.279 nan 4.420 nan 0.000 0.217 963 P C 1.505 178.760 177.300 -0.076 0.000 1.162 963 P CA 2.196 65.246 63.100 -0.084 0.000 0.901 963 P CB -0.338 31.332 31.700 -0.050 0.000 0.793 964 S N -1.190 114.477 115.700 -0.054 0.000 2.368 964 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 964 S C 2.000 176.568 174.600 -0.055 0.000 1.030 964 S CA 1.686 59.864 58.200 -0.038 0.000 0.999 964 S CB -1.813 61.379 63.200 -0.014 0.000 0.844 964 S HN -0.022 nan 8.310 nan 0.000 0.459 965 V N 1.689 121.562 119.914 -0.068 0.000 2.427 965 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 965 V C 2.573 178.620 176.094 -0.078 0.000 1.051 965 V CA 1.311 63.579 62.300 -0.053 0.000 1.048 965 V CB -0.957 30.829 31.823 -0.062 0.000 0.666 965 V HN 0.415 nan 8.190 nan 0.000 0.456 966 V N -0.228 119.582 119.914 -0.173 0.000 2.307 966 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 966 V C 2.380 178.390 176.094 -0.139 0.000 1.045 966 V CA 1.795 63.977 62.300 -0.197 0.000 1.024 966 V CB -0.471 31.212 31.823 -0.233 0.000 0.651 966 V HN 0.461 nan 8.190 nan 0.000 0.449 967 L N 0.599 121.745 121.223 -0.128 0.000 2.127 967 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 967 L C 2.250 179.001 176.870 -0.199 0.000 1.089 967 L CA 2.365 57.113 54.840 -0.153 0.000 0.757 967 L CB -0.890 41.112 42.059 -0.095 0.000 0.899 967 L HN 0.464 nan 8.230 nan 0.000 0.434 968 N N 0.399 119.014 118.700 -0.141 0.000 2.270 968 N HA -0.163 4.577 4.740 -0.000 0.000 0.181 968 N C 1.998 177.434 175.510 -0.123 0.000 1.016 968 N CA 1.785 54.748 53.050 -0.145 0.000 0.870 968 N CB -0.059 38.382 38.487 -0.076 0.000 0.979 968 N HN 0.302 nan 8.380 nan 0.000 0.431 969 R N -0.074 120.409 120.500 -0.028 0.000 2.235 969 R HA 0.132 4.472 4.340 -0.000 0.000 0.213 969 R C 2.091 178.466 176.300 0.125 0.000 1.059 969 R CA 1.386 57.529 56.100 0.072 0.000 0.997 969 R CB -1.261 29.235 30.300 0.327 0.000 0.884 969 R HN 0.201 nan 8.270 nan 0.000 0.462 970 V N -0.020 119.857 119.914 -0.061 0.000 2.992 970 V HA 0.080 4.200 4.120 -0.000 0.000 0.250 970 V C 2.362 178.317 176.094 -0.232 0.000 1.090 970 V CA 0.725 62.981 62.300 -0.075 0.000 1.101 970 V CB -0.132 31.417 31.823 -0.457 0.000 0.743 970 V HN 0.413 nan 8.190 nan 0.000 0.468 971 L N -0.387 120.621 121.223 -0.357 0.000 2.007 971 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 971 L C 2.775 179.381 176.870 -0.439 0.000 1.073 971 L CA 1.458 56.008 54.840 -0.484 0.000 0.744 971 L CB -0.241 41.463 42.059 -0.591 0.000 0.898 971 L HN 0.238 nan 8.230 nan 0.000 0.435 972 R N -0.333 119.955 120.500 -0.353 0.000 2.191 972 R HA 0.109 4.449 4.340 -0.000 0.000 0.196 972 R C 0.811 176.853 176.300 -0.430 0.000 0.991 972 R CA 0.310 56.231 56.100 -0.298 0.000 1.075 972 R CB -0.242 29.953 30.300 -0.176 0.000 1.040 972 R HN 0.325 nan 8.270 nan 0.000 0.526 973 E N 1.679 121.612 120.200 -0.445 0.000 2.422 973 E HA 0.118 4.468 4.350 -0.000 0.000 0.267 973 E C 1.268 177.323 176.600 -0.907 0.000 1.466 973 E CA -0.076 55.925 56.400 -0.665 0.000 1.767 973 E CB 0.017 29.471 29.700 -0.410 0.000 1.471 973 E HN 0.252 nan 8.360 nan 0.000 0.446 974 R N 0.413 120.193 120.500 -1.200 0.000 2.276 974 R HA -0.038 4.302 4.340 -0.000 0.000 0.196 974 R C 1.477 176.629 176.300 -1.915 0.000 0.961 974 R CA 1.111 56.048 56.100 -1.938 0.000 1.024 974 R CB -1.042 27.904 30.300 -2.256 0.000 0.940 974 R HN 0.513 nan 8.270 nan 0.000 0.480 975 H N -2.030 116.316 119.070 -1.207 0.000 2.533 975 H HA 0.320 4.876 4.556 -0.000 0.000 0.271 975 H C 1.303 176.286 175.328 -0.574 0.000 1.000 975 H CA 0.148 55.721 56.048 -0.791 0.000 1.149 975 H CB 0.166 29.568 29.762 -0.599 0.000 1.375 975 H HN 0.230 nan 8.280 nan 0.000 0.582 976 L N -0.075 120.644 121.223 -0.840 0.000 2.298 976 L HA 0.072 4.412 4.340 -0.000 0.000 0.209 976 L C 1.363 178.075 176.870 -0.263 0.000 1.084 976 L CA 0.602 55.158 54.840 -0.475 0.000 0.816 976 L CB -0.247 41.555 42.059 -0.429 0.000 0.967 976 L HN 0.710 nan 8.230 nan 0.000 0.460 977 W N -3.456 117.676 121.300 -0.279 0.000 2.714 977 W HA 0.424 5.084 4.660 0.000 0.000 0.353 977 W C -0.324 176.107 176.519 -0.148 0.000 0.999 977 W CA -0.367 56.865 57.345 -0.188 0.000 1.629 977 W CB 0.278 29.634 29.460 -0.173 0.000 1.106 977 W HN -0.025 nan 8.180 nan 0.000 0.545 978 D N 1.864 122.035 120.400 -0.382 0.000 2.629 978 D HA 0.125 4.765 4.640 -0.000 0.000 0.250 978 D C 0.298 176.525 176.300 -0.121 0.000 1.126 978 D CA -0.119 53.768 54.000 -0.187 0.000 0.852 978 D CB 2.515 43.113 40.800 -0.338 0.000 1.335 978 D HN -0.013 nan 8.370 nan 0.000 0.518 979 E N 1.787 121.987 120.200 -0.000 0.000 2.400 979 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 979 E C 0.008 176.650 176.600 0.070 0.000 1.012 979 E CA 0.323 56.738 56.400 0.024 0.000 0.875 979 E CB 0.499 30.220 29.700 0.034 0.000 0.859 979 E HN 0.407 nan 8.360 nan 0.000 0.498 980 D N -0.090 120.371 120.400 0.101 0.000 2.395 980 D HA -0.021 4.618 4.640 -0.000 0.000 0.213 980 D C -0.341 176.055 176.300 0.159 0.000 1.110 980 D CA -0.127 53.949 54.000 0.126 0.000 0.835 980 D CB 0.104 40.982 40.800 0.130 0.000 0.965 980 D HN 0.098 nan 8.370 nan 0.000 0.505 981 F N 2.230 122.166 119.950 -0.022 0.000 2.685 981 F HA -0.037 4.489 4.527 -0.000 0.000 0.349 981 F C 1.242 177.104 175.800 0.104 0.000 1.294 981 F CA -0.129 57.852 58.000 -0.031 0.000 1.201 981 F CB -0.040 38.795 39.000 -0.274 0.000 1.615 981 F HN -0.295 nan 8.300 nan 0.000 0.674 982 V N 2.248 122.223 119.914 0.102 0.000 2.278 982 V HA -0.119 4.001 4.120 -0.000 0.000 0.238 982 V C 0.805 177.040 176.094 0.235 0.000 1.039 982 V CA 1.138 63.545 62.300 0.179 0.000 1.017 982 V CB -0.358 31.529 31.823 0.107 0.000 0.657 982 V HN 0.381 nan 8.190 nan 0.000 0.462 983 Q N 0.701 120.557 119.800 0.093 0.000 2.636 983 Q HA 0.268 4.607 4.340 -0.000 0.000 0.233 983 Q C -0.990 175.013 176.000 0.005 0.000 1.143 983 Q CA -0.284 55.525 55.803 0.009 0.000 0.969 983 Q CB 0.515 29.227 28.738 -0.044 0.000 1.185 983 Q HN 0.722 nan 8.270 nan 0.000 0.546 984 W N 0.791 122.003 121.300 -0.147 0.000 2.438 984 W HA 0.732 5.391 4.660 -0.000 0.000 0.324 984 W C -0.605 175.804 176.519 -0.183 0.000 1.119 984 W CA -0.727 56.499 57.345 -0.200 0.000 1.221 984 W CB 0.702 30.163 29.460 0.003 0.000 1.253 984 W HN 0.154 nan 8.180 nan 0.000 0.555 985 K N 3.264 123.489 120.400 -0.292 0.000 2.635 985 K HA 0.449 4.769 4.320 -0.000 0.000 0.266 985 K C -1.442 175.021 176.600 -0.228 0.000 1.033 985 K CA -0.716 55.409 56.287 -0.270 0.000 0.919 985 K CB 0.612 32.967 32.500 -0.242 0.000 1.289 985 K HN 0.761 nan 8.250 nan 0.000 0.463 986 V N 3.284 123.165 119.914 -0.055 0.000 2.475 986 V HA -0.009 4.111 4.120 -0.000 0.000 0.292 986 V C 1.454 177.545 176.094 -0.005 0.000 1.003 986 V CA 0.234 62.578 62.300 0.074 0.000 1.120 986 V CB 0.931 32.885 31.823 0.218 0.000 0.937 986 V HN 0.701 nan 8.190 nan 0.000 0.476 987 V N 3.944 123.832 119.914 -0.043 0.000 3.125 987 V HA 0.200 4.320 4.120 -0.000 0.000 0.249 987 V C 0.699 176.680 176.094 -0.189 0.000 1.113 987 V CA 0.951 63.158 62.300 -0.155 0.000 1.106 987 V CB 0.313 31.985 31.823 -0.252 0.000 0.768 987 V HN 0.990 nan 8.190 nan 0.000 0.468 988 E N -0.740 119.408 120.200 -0.087 0.000 2.388 988 E HA 0.250 4.600 4.350 -0.000 0.000 0.289 988 E C -1.336 175.311 176.600 0.078 0.000 0.944 988 E CA -0.375 56.019 56.400 -0.011 0.000 0.792 988 E CB 1.814 31.506 29.700 -0.014 0.000 1.239 988 E HN 0.137 nan 8.360 nan 0.000 0.412 989 T N 5.436 120.045 114.554 0.093 0.000 2.762 989 T HA 0.260 4.610 4.350 -0.000 0.000 0.303 989 T C 1.241 175.995 174.700 0.090 0.000 0.977 989 T CA -0.401 61.770 62.100 0.117 0.000 0.961 989 T CB 0.560 69.499 68.868 0.119 0.000 0.944 989 T HN 0.474 nan 8.240 nan 0.000 0.481 990 L N 2.077 123.352 121.223 0.086 0.000 2.131 990 L HA 0.128 4.467 4.340 -0.000 0.000 0.206 990 L C 0.973 177.859 176.870 0.026 0.000 1.087 990 L CA 1.066 55.940 54.840 0.057 0.000 0.767 990 L CB -0.052 42.040 42.059 0.055 0.000 0.917 990 L HN 0.742 nan 8.230 nan 0.000 0.441 991 D N -3.309 117.095 120.400 0.006 0.000 2.992 991 D HA 0.030 4.670 4.640 -0.000 0.000 0.349 991 D C 0.653 176.933 176.300 -0.033 0.000 1.393 991 D CA -0.655 53.334 54.000 -0.018 0.000 0.887 991 D CB 0.204 40.974 40.800 -0.049 0.000 1.447 991 D HN -0.150 nan 8.370 nan 0.000 0.524 992 R N -0.713 119.755 120.500 -0.053 0.000 2.120 992 R HA -0.025 4.314 4.340 -0.000 0.000 0.234 992 R C 1.070 177.266 176.300 -0.173 0.000 1.123 992 R CA 1.254 57.336 56.100 -0.031 0.000 0.975 992 R CB -0.462 29.824 30.300 -0.022 0.000 0.866 992 R HN 0.457 nan 8.270 nan 0.000 0.446 993 Q N 0.773 120.292 119.800 -0.468 0.000 2.139 993 Q HA 0.102 4.442 4.340 -0.000 0.000 0.219 993 Q C -0.365 174.778 176.000 -1.429 0.000 0.805 993 Q CA 0.158 55.237 55.803 -1.205 0.000 1.024 993 Q CB 1.990 30.224 28.738 -0.840 0.000 1.163 993 Q HN 0.339 nan 8.270 nan 0.000 0.485 994 T N -1.143 112.984 114.554 -0.712 0.000 2.952 994 T HA 0.520 4.870 4.350 -0.000 0.000 0.305 994 T C -0.955 173.743 174.700 -0.002 0.000 1.064 994 T CA -0.560 61.344 62.100 -0.326 0.000 1.008 994 T CB 2.338 71.117 68.868 -0.148 0.000 1.078 994 T HN 0.279 nan 8.240 nan 0.000 0.459 995 E N 3.145 123.478 120.200 0.221 0.000 2.442 995 E HA 0.687 5.037 4.350 -0.000 0.000 0.271 995 E C -1.417 175.339 176.600 0.259 0.000 1.002 995 E CA -1.317 55.245 56.400 0.269 0.000 0.864 995 E CB 1.702 31.642 29.700 0.399 0.000 1.573 995 E HN 0.606 nan 8.360 nan 0.000 0.456 996 I N 1.409 122.117 120.570 0.231 0.000 2.418 996 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 996 I C -1.563 174.702 176.117 0.248 0.000 1.008 996 I CA -0.868 60.558 61.300 0.210 0.000 1.104 996 I CB 1.412 39.480 38.000 0.112 0.000 1.264 996 I HN 0.503 nan 8.210 nan 0.000 0.438 997 Y N 5.854 126.246 120.300 0.153 0.000 2.485 997 Y HA 0.457 5.007 4.550 -0.000 0.000 0.345 997 Y C -0.604 175.412 175.900 0.193 0.000 0.998 997 Y CA -0.432 57.785 58.100 0.195 0.000 1.059 997 Y CB 1.880 40.500 38.460 0.267 0.000 1.234 997 Y HN 0.476 nan 8.280 nan 0.000 0.461 998 Q N 5.545 125.211 119.800 -0.224 0.000 2.337 998 Q HA 0.459 4.798 4.340 -0.000 0.000 0.270 998 Q C -2.099 173.842 176.000 -0.099 0.000 1.043 998 Q CA -0.781 54.954 55.803 -0.113 0.000 0.794 998 Q CB 2.137 30.804 28.738 -0.120 0.000 1.281 998 Q HN 0.751 nan 8.270 nan 0.000 0.446 999 Y N -0.379 119.888 120.300 -0.056 0.000 2.638 999 Y HA 0.759 5.308 4.550 -0.000 0.000 0.335 999 Y C -1.839 174.040 175.900 -0.036 0.000 1.155 999 Y CA -1.109 56.891 58.100 -0.167 0.000 1.046 999 Y CB 1.077 39.285 38.460 -0.419 0.000 1.303 999 Y HN 0.198 nan 8.280 nan 0.000 0.460 1000 V N 3.158 123.116 119.914 0.073 0.000 2.604 1000 V HA 0.551 4.671 4.120 -0.000 0.000 0.305 1000 V C -0.558 175.625 176.094 0.149 0.000 1.043 1000 V CA -0.891 61.481 62.300 0.119 0.000 0.888 1000 V CB 1.712 33.576 31.823 0.068 0.000 0.995 1000 V HN 0.742 nan 8.190 nan 0.000 0.429 1001 L N 3.809 125.174 121.223 0.236 0.000 2.341 1001 L HA 0.566 4.905 4.340 -0.000 0.000 0.278 1001 L C -0.065 176.921 176.870 0.194 0.000 1.005 1001 L CA -0.405 54.567 54.840 0.220 0.000 0.818 1001 L CB 1.796 44.020 42.059 0.276 0.000 1.259 1001 L HN 0.648 nan 8.230 nan 0.000 0.418 1002 N N 0.394 119.189 118.700 0.158 0.000 2.476 1002 N HA 0.425 5.165 4.740 -0.000 0.000 0.275 1002 N C -0.851 174.750 175.510 0.151 0.000 1.190 1002 N CA -0.578 52.555 53.050 0.138 0.000 0.977 1002 N CB 1.491 40.044 38.487 0.110 0.000 1.200 1002 N HN 0.506 nan 8.380 nan 0.000 0.515 1003 S N 0.657 116.445 115.700 0.148 0.000 2.509 1003 S HA 0.321 4.791 4.470 -0.000 0.000 0.297 1003 S C 1.309 176.010 174.600 0.168 0.000 1.118 1003 S CA -0.658 57.648 58.200 0.176 0.000 1.074 1003 S CB 1.658 64.985 63.200 0.212 0.000 1.038 1003 S HN 0.607 nan 8.310 nan 0.000 0.498 1004 M N 1.381 121.094 119.600 0.188 0.000 2.156 1004 M HA 0.402 4.882 4.480 -0.000 0.000 0.264 1004 M C 1.101 177.496 176.300 0.158 0.000 1.067 1004 M CA 1.765 57.162 55.300 0.161 0.000 1.131 1004 M CB -1.637 31.061 32.600 0.162 0.000 1.368 1004 M HN 0.868 nan 8.290 nan 0.000 0.416 1005 A N 0.134 123.091 122.820 0.228 0.000 2.274 1005 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 1005 A C -2.055 175.560 177.584 0.052 0.000 1.191 1005 A CA -1.149 50.968 52.037 0.133 0.000 0.889 1005 A CB -0.511 18.567 19.000 0.130 0.000 1.294 1005 A HN 0.368 nan 8.150 nan 0.000 0.506 1006 P HA 0.114 nan 4.420 nan 0.000 0.262 1006 P C -0.693 176.521 177.300 -0.144 0.000 1.647 1006 P CA 0.542 63.592 63.100 -0.083 0.000 0.865 1006 P CB -0.777 30.865 31.700 -0.096 0.000 1.834 1007 H N 0.235 119.313 119.070 0.014 0.000 2.505 1007 H HA 0.338 4.894 4.556 -0.000 0.000 0.355 1007 H C -1.591 173.741 175.328 0.007 0.000 1.179 1007 H CA -1.588 54.456 56.048 -0.006 0.000 1.343 1007 H CB -0.112 29.659 29.762 0.015 0.000 1.501 1007 H HN 0.101 nan 8.280 nan 0.000 0.569 1008 P HA 0.050 nan 4.420 nan 0.000 0.272 1008 P C -0.424 176.938 177.300 0.104 0.000 1.240 1008 P CA -0.553 62.597 63.100 0.083 0.000 0.791 1008 P CB 0.705 32.429 31.700 0.040 0.000 0.978 1009 S N -0.592 115.159 115.700 0.087 0.000 2.640 1009 S HA 0.647 5.117 4.470 -0.000 0.000 0.262 1009 S C 0.338 175.005 174.600 0.111 0.000 1.232 1009 S CA -0.638 57.627 58.200 0.109 0.000 0.988 1009 S CB -0.043 63.215 63.200 0.096 0.000 1.034 1009 S HN 0.642 nan 8.310 nan 0.000 0.569 1010 R N 0.631 121.231 120.500 0.167 0.000 2.358 1010 R HA 0.461 4.800 4.340 -0.000 0.000 0.309 1010 R C -0.898 175.526 176.300 0.207 0.000 1.026 1010 R CA -0.729 55.484 56.100 0.189 0.000 0.909 1010 R CB -0.182 30.361 30.300 0.404 0.000 1.153 1010 R HN 0.812 nan 8.270 nan 0.000 0.515 1011 D N 1.651 122.061 120.400 0.016 0.000 2.312 1011 D HA 0.327 4.967 4.640 -0.000 0.000 0.252 1011 D C -1.056 175.137 176.300 -0.178 0.000 1.150 1011 D CA -0.055 53.936 54.000 -0.015 0.000 0.870 1011 D CB 0.433 41.203 40.800 -0.050 0.000 1.153 1011 D HN 0.372 nan 8.370 nan 0.000 0.457 1012 F N 2.575 122.351 119.950 -0.290 0.000 2.460 1012 F HA 0.310 4.836 4.527 -0.000 0.000 0.341 1012 F C -0.001 175.612 175.800 -0.312 0.000 1.130 1012 F CA -0.828 56.929 58.000 -0.405 0.000 0.962 1012 F CB 1.861 40.270 39.000 -0.984 0.000 1.171 1012 F HN -0.032 nan 8.300 nan 0.000 0.436 1013 V N 4.897 124.802 119.914 -0.015 0.000 2.409 1013 V HA 0.650 4.770 4.120 -0.000 0.000 0.291 1013 V C -0.862 175.309 176.094 0.129 0.000 1.020 1013 V CA -0.747 61.585 62.300 0.052 0.000 0.848 1013 V CB 1.961 33.807 31.823 0.038 0.000 0.990 1013 V HN 0.488 nan 8.190 nan 0.000 0.430 1014 V N 6.031 126.070 119.914 0.207 0.000 2.711 1014 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 1014 V C -0.759 175.499 176.094 0.274 0.000 1.097 1014 V CA -0.650 61.809 62.300 0.265 0.000 0.906 1014 V CB 2.189 34.229 31.823 0.362 0.000 1.015 1014 V HN 0.757 nan 8.190 nan 0.000 0.427 1015 L N 7.765 129.125 121.223 0.228 0.000 2.313 1015 L HA 0.659 4.998 4.340 -0.000 0.000 0.282 1015 L C 0.132 177.143 176.870 0.236 0.000 1.092 1015 L CA 0.461 55.431 54.840 0.216 0.000 0.831 1015 L CB 0.396 42.556 42.059 0.169 0.000 1.159 1015 L HN 0.761 nan 8.230 nan 0.000 0.442 1016 R N 2.602 123.263 120.500 0.267 0.000 2.628 1016 R HA 0.676 5.016 4.340 -0.000 0.000 0.288 1016 R C -0.965 175.546 176.300 0.353 0.000 0.980 1016 R CA -0.742 55.536 56.100 0.297 0.000 0.891 1016 R CB 1.613 32.083 30.300 0.282 0.000 1.188 1016 R HN 0.556 nan 8.270 nan 0.000 0.450 1017 T N 2.163 116.893 114.554 0.293 0.000 2.916 1017 T HA 0.780 5.130 4.350 -0.000 0.000 0.292 1017 T C -1.797 173.085 174.700 0.304 0.000 1.055 1017 T CA -0.654 61.533 62.100 0.145 0.000 1.009 1017 T CB 1.021 69.879 68.868 -0.016 0.000 1.118 1017 T HN 0.707 nan 8.240 nan 0.000 0.497 1018 W N 1.804 123.117 121.300 0.021 0.000 3.213 1018 W HA 0.845 5.505 4.660 -0.000 0.000 0.318 1018 W C -1.840 174.684 176.519 0.009 0.000 1.248 1018 W CA -1.034 56.316 57.345 0.008 0.000 1.187 1018 W CB 0.901 30.350 29.460 -0.019 0.000 1.403 1018 W HN 0.581 nan 8.180 nan 0.000 0.556 1019 K N 0.548 121.051 120.400 0.172 0.000 2.375 1019 K HA 0.633 4.953 4.320 -0.000 0.000 0.249 1019 K C 0.424 177.099 176.600 0.126 0.000 0.942 1019 K CA -0.267 56.067 56.287 0.079 0.000 0.806 1019 K CB 2.483 35.006 32.500 0.037 0.000 1.227 1019 K HN 0.588 nan 8.250 nan 0.000 0.430 1020 T N -3.660 110.949 114.554 0.092 0.000 2.954 1020 T HA 0.172 4.522 4.350 -0.000 0.000 0.252 1020 T C 0.491 175.215 174.700 0.041 0.000 0.983 1020 T CA 0.249 62.394 62.100 0.075 0.000 0.941 1020 T CB -0.191 68.728 68.868 0.085 0.000 1.141 1020 T HN 0.509 nan 8.240 nan 0.000 0.500 1021 D N 1.773 122.191 120.400 0.030 0.000 2.494 1021 D HA 0.675 5.315 4.640 -0.000 0.000 0.217 1021 D C -0.292 176.017 176.300 0.014 0.000 1.153 1021 D CA -0.289 53.721 54.000 0.017 0.000 0.954 1021 D CB -0.458 40.348 40.800 0.010 0.000 1.034 1021 D HN 0.479 nan 8.370 nan 0.000 0.518 1022 L N 1.151 122.383 121.223 0.015 0.000 2.445 1022 L HA 0.492 4.832 4.340 -0.000 0.000 0.262 1022 L C -2.309 174.567 176.870 0.010 0.000 0.974 1022 L CA -2.267 52.581 54.840 0.014 0.000 0.822 1022 L CB 3.009 45.081 42.059 0.021 0.000 1.339 1022 L HN 0.158 nan 8.230 nan 0.000 0.409 1023 P HA -0.087 nan 4.420 nan 0.000 0.260 1023 P C 0.319 177.621 177.300 0.003 0.000 1.147 1023 P CA 0.987 64.090 63.100 0.005 0.000 0.758 1023 P CB 0.192 31.896 31.700 0.006 0.000 0.744 1024 K N 2.091 122.491 120.400 0.000 0.000 3.281 1024 K HA -0.101 4.219 4.320 -0.000 0.000 0.295 1024 K C 0.986 177.584 176.600 -0.005 0.000 1.233 1024 K CA 2.010 58.295 56.287 -0.003 0.000 0.866 1024 K CB -2.551 29.947 32.500 -0.004 0.000 1.265 1024 K HN 1.401 nan 8.250 nan 0.000 0.482 1025 G N -1.219 107.580 108.800 -0.002 0.000 2.248 1025 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.263 1025 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.263 1025 G C 0.011 174.910 174.900 -0.002 0.000 1.082 1025 G CA 0.274 45.372 45.100 -0.003 0.000 0.863 1025 G HN 1.005 nan 8.290 nan 0.000 0.495 1026 M N -0.156 119.447 119.600 0.006 0.000 2.146 1026 M HA 0.342 4.822 4.480 -0.000 0.000 0.357 1026 M C 0.325 176.639 176.300 0.024 0.000 1.261 1026 M CA -0.109 55.198 55.300 0.012 0.000 1.106 1026 M CB 0.948 33.557 32.600 0.015 0.000 1.612 1026 M HN 0.276 nan 8.290 nan 0.000 0.470 1027 C N 3.223 122.538 119.300 0.025 0.000 2.329 1027 C HA 0.750 5.210 4.460 -0.000 0.000 0.329 1027 C C 0.518 175.548 174.990 0.066 0.000 1.275 1027 C CA -0.368 58.677 59.018 0.045 0.000 1.726 1027 C CB 1.234 28.989 27.740 0.024 0.000 2.291 1027 C HN 0.902 nan 8.230 nan 0.000 0.514 1028 T N 1.959 116.573 114.554 0.100 0.000 2.876 1028 T HA 0.695 5.045 4.350 -0.000 0.000 0.289 1028 T C -1.100 173.705 174.700 0.176 0.000 1.014 1028 T CA -0.652 61.525 62.100 0.128 0.000 0.986 1028 T CB 1.455 70.393 68.868 0.117 0.000 1.021 1028 T HN 0.448 nan 8.240 nan 0.000 0.458 1029 L N 4.109 125.442 121.223 0.184 0.000 2.343 1029 L HA 0.800 5.140 4.340 -0.000 0.000 0.278 1029 L C -0.731 176.285 176.870 0.242 0.000 0.996 1029 L CA -0.813 54.139 54.840 0.187 0.000 0.831 1029 L CB 1.512 43.557 42.059 -0.024 0.000 1.232 1029 L HN 0.867 nan 8.230 nan 0.000 0.413 1030 V N 2.437 122.495 119.914 0.240 0.000 2.604 1030 V HA 0.920 5.040 4.120 -0.000 0.000 0.305 1030 V C -0.602 175.638 176.094 0.242 0.000 1.043 1030 V CA -0.014 62.430 62.300 0.240 0.000 0.888 1030 V CB 1.974 33.911 31.823 0.190 0.000 0.995 1030 V HN 0.856 nan 8.190 nan 0.000 0.429 1031 S N 5.854 121.714 115.700 0.266 0.000 2.548 1031 S HA 0.930 5.400 4.470 -0.000 0.000 0.286 1031 S C -0.791 173.959 174.600 0.251 0.000 1.098 1031 S CA -0.687 57.674 58.200 0.269 0.000 0.930 1031 S CB 1.548 64.938 63.200 0.317 0.000 1.070 1031 S HN 1.478 nan 8.310 nan 0.000 0.480 1032 L N -1.100 120.259 121.223 0.226 0.000 2.466 1032 L HA 0.790 5.130 4.340 -0.000 0.000 0.258 1032 L C -0.355 176.629 176.870 0.190 0.000 0.973 1032 L CA -0.729 54.231 54.840 0.200 0.000 0.826 1032 L CB 1.723 43.876 42.059 0.156 0.000 1.372 1032 L HN 0.432 nan 8.230 nan 0.000 0.409 1033 S N 1.038 116.839 115.700 0.169 0.000 2.549 1033 S HA 0.670 5.140 4.470 -0.000 0.000 0.283 1033 S C -0.001 174.662 174.600 0.106 0.000 1.320 1033 S CA -0.014 58.266 58.200 0.134 0.000 1.058 1033 S CB 0.603 63.855 63.200 0.088 0.000 0.882 1033 S HN 0.876 nan 8.310 nan 0.000 0.498 1034 V N 1.662 121.639 119.914 0.104 0.000 3.165 1034 V HA 0.704 4.824 4.120 -0.000 0.000 0.309 1034 V C -0.928 175.216 176.094 0.084 0.000 1.267 1034 V CA -1.049 61.307 62.300 0.094 0.000 1.067 1034 V CB 1.781 33.673 31.823 0.116 0.000 1.082 1034 V HN 0.711 nan 8.190 nan 0.000 0.451 1035 E N 0.552 120.800 120.200 0.080 0.000 2.199 1035 E HA 0.531 4.881 4.350 -0.000 0.000 0.269 1035 E C -1.547 175.123 176.600 0.116 0.000 0.899 1035 E CA -0.631 55.815 56.400 0.076 0.000 0.772 1035 E CB 1.584 31.305 29.700 0.035 0.000 1.155 1035 E HN 0.787 nan 8.360 nan 0.000 0.408 1036 H N 1.488 120.573 119.070 0.025 0.000 2.717 1036 H HA 0.189 4.744 4.556 -0.000 0.000 0.366 1036 H C 0.547 175.884 175.328 0.015 0.000 1.132 1036 H CA 0.377 56.441 56.048 0.026 0.000 1.180 1036 H CB 1.842 31.625 29.762 0.036 0.000 1.678 1036 H HN 0.782 nan 8.280 nan 0.000 0.537 1037 E N 2.782 122.792 120.200 -0.316 0.000 2.267 1037 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 1037 E C 0.847 177.491 176.600 0.073 0.000 0.998 1037 E CA 1.768 58.097 56.400 -0.118 0.000 0.830 1037 E CB -0.179 29.406 29.700 -0.192 0.000 0.751 1037 E HN 0.783 nan 8.360 nan 0.000 0.491 1038 E N -1.464 118.942 120.200 0.343 0.000 2.569 1038 E HA 0.490 4.840 4.350 -0.000 0.000 0.205 1038 E C -0.100 176.582 176.600 0.136 0.000 1.006 1038 E CA 0.271 56.811 56.400 0.233 0.000 0.985 1038 E CB 1.358 31.205 29.700 0.245 0.000 1.060 1038 E HN 0.390 nan 8.360 nan 0.000 0.460 1039 A N 2.175 125.075 122.820 0.132 0.000 3.317 1039 A HA 0.137 4.457 4.320 -0.000 0.000 0.307 1039 A C -0.085 177.520 177.584 0.034 0.000 1.003 1039 A CA -0.733 51.334 52.037 0.050 0.000 0.882 1039 A CB -0.095 18.927 19.000 0.036 0.000 1.136 1039 A HN 0.201 nan 8.150 nan 0.000 0.488 1040 Q N 0.268 120.081 119.800 0.021 0.000 2.454 1040 Q HA 0.445 4.785 4.340 -0.000 0.000 0.247 1040 Q C -0.173 175.824 176.000 -0.006 0.000 1.028 1040 Q CA -0.681 55.126 55.803 0.007 0.000 0.910 1040 Q CB 0.723 29.463 28.738 0.003 0.000 1.276 1040 Q HN 0.395 nan 8.270 nan 0.000 0.489 1041 L N 1.533 122.750 121.223 -0.010 0.000 2.737 1041 L HA -0.122 4.218 4.340 -0.000 0.000 0.279 1041 L C 0.704 177.564 176.870 -0.017 0.000 1.200 1041 L CA 1.211 56.041 54.840 -0.016 0.000 0.952 1041 L CB 0.354 42.402 42.059 -0.017 0.000 1.240 1041 L HN 0.821 nan 8.230 nan 0.000 0.486 1042 L N 4.303 125.515 121.223 -0.019 0.000 2.638 1042 L HA 0.647 4.987 4.340 -0.000 0.000 0.232 1042 L C 1.103 177.967 176.870 -0.010 0.000 1.099 1042 L CA 1.074 55.902 54.840 -0.019 0.000 0.883 1042 L CB -0.975 41.067 42.059 -0.029 0.000 1.136 1042 L HN 0.783 nan 8.230 nan 0.000 0.492 1043 G N -1.976 106.820 108.800 -0.006 0.000 3.264 1043 G HA2 0.522 4.482 3.960 -0.000 0.000 0.168 1043 G HA3 0.522 4.482 3.960 -0.000 0.000 0.168 1043 G C 0.873 175.774 174.900 0.002 0.000 1.145 1043 G CA 0.582 45.686 45.100 0.007 0.000 0.855 1043 G HN 0.440 nan 8.290 nan 0.000 0.629 1044 G N -1.039 107.766 108.800 0.008 0.000 2.664 1044 G HA2 0.361 4.321 3.960 -0.000 0.000 0.216 1044 G HA3 0.361 4.321 3.960 -0.000 0.000 0.216 1044 G C -0.154 174.737 174.900 -0.016 0.000 1.243 1044 G CA 0.740 45.840 45.100 0.001 0.000 0.859 1044 G HN 0.675 nan 8.290 nan 0.000 0.574 1045 V N 1.629 121.530 119.914 -0.021 0.000 2.435 1045 V HA 0.503 4.623 4.120 -0.000 0.000 0.290 1045 V C -0.302 175.736 176.094 -0.092 0.000 1.030 1045 V CA -1.096 61.175 62.300 -0.048 0.000 0.881 1045 V CB 1.694 33.492 31.823 -0.042 0.000 0.983 1045 V HN 0.182 nan 8.190 nan 0.000 0.445 1046 R N 2.714 123.148 120.500 -0.110 0.000 2.298 1046 R HA 0.606 4.946 4.340 -0.000 0.000 0.310 1046 R C 0.133 176.293 176.300 -0.234 0.000 1.068 1046 R CA -0.021 55.975 56.100 -0.173 0.000 0.957 1046 R CB 1.449 31.680 30.300 -0.116 0.000 1.003 1046 R HN 0.886 nan 8.270 nan 0.000 0.454 1047 A N 2.924 125.477 122.820 -0.444 0.000 2.302 1047 A HA 0.394 4.714 4.320 -0.000 0.000 0.285 1047 A C -0.235 177.195 177.584 -0.257 0.000 1.105 1047 A CA -0.550 51.221 52.037 -0.443 0.000 0.816 1047 A CB 0.946 19.370 19.000 -0.960 0.000 1.067 1047 A HN 0.441 nan 8.150 nan 0.000 0.489 1048 V N 2.903 122.750 119.914 -0.113 0.000 2.277 1048 V HA 0.169 4.289 4.120 -0.000 0.000 0.269 1048 V C -0.121 176.007 176.094 0.057 0.000 1.036 1048 V CA -0.454 61.833 62.300 -0.022 0.000 0.821 1048 V CB 0.904 32.727 31.823 -0.001 0.000 1.052 1048 V HN 0.565 nan 8.190 nan 0.000 0.462 1049 V N 7.273 127.263 119.914 0.127 0.000 2.390 1049 V HA 0.076 4.196 4.120 -0.000 0.000 0.260 1049 V C 1.250 177.454 176.094 0.182 0.000 1.043 1049 V CA 0.377 62.821 62.300 0.239 0.000 1.047 1049 V CB 0.338 32.379 31.823 0.363 0.000 1.066 1049 V HN 0.871 nan 8.190 nan 0.000 0.481 1050 M N 1.764 121.456 119.600 0.153 0.000 2.236 1050 M HA 0.094 4.574 4.480 -0.000 0.000 0.266 1050 M C 0.084 176.468 176.300 0.140 0.000 1.070 1050 M CA 1.466 56.838 55.300 0.119 0.000 1.137 1050 M CB 0.179 32.831 32.600 0.086 0.000 1.378 1050 M HN 0.528 nan 8.290 nan 0.000 0.426 1051 D N -0.239 120.266 120.400 0.175 0.000 2.990 1051 D HA 0.316 4.956 4.640 -0.000 0.000 0.227 1051 D C -1.303 175.145 176.300 0.247 0.000 1.249 1051 D CA -0.039 54.072 54.000 0.185 0.000 0.891 1051 D CB 2.146 43.037 40.800 0.151 0.000 1.647 1051 D HN -0.115 nan 8.370 nan 0.000 0.530 1052 S N 2.376 118.242 115.700 0.276 0.000 2.609 1052 S HA 0.183 4.653 4.470 -0.000 0.000 0.250 1052 S C -1.460 173.352 174.600 0.353 0.000 1.112 1052 S CA -0.793 57.627 58.200 0.368 0.000 1.102 1052 S CB 0.636 64.135 63.200 0.499 0.000 1.124 1052 S HN 0.336 nan 8.310 nan 0.000 0.460 1053 Q N 3.841 123.820 119.800 0.298 0.000 2.333 1053 Q HA 0.417 4.757 4.340 -0.000 0.000 0.267 1053 Q C -1.625 174.503 176.000 0.213 0.000 1.012 1053 Q CA -0.740 55.224 55.803 0.268 0.000 0.824 1053 Q CB 1.065 29.915 28.738 0.185 0.000 1.290 1053 Q HN 0.639 nan 8.270 nan 0.000 0.449 1054 Y N 2.334 122.690 120.300 0.092 0.000 2.341 1054 Y HA 0.373 4.923 4.550 -0.000 0.000 0.340 1054 Y C -0.177 175.735 175.900 0.020 0.000 0.997 1054 Y CA -0.697 57.412 58.100 0.015 0.000 1.149 1054 Y CB 1.224 39.624 38.460 -0.099 0.000 1.171 1054 Y HN 0.474 nan 8.280 nan 0.000 0.494 1055 L N 6.080 127.360 121.223 0.095 0.000 2.295 1055 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 1055 L C -0.660 176.227 176.870 0.027 0.000 1.018 1055 L CA -0.401 54.474 54.840 0.058 0.000 0.841 1055 L CB 0.770 42.844 42.059 0.026 0.000 1.218 1055 L HN 0.509 nan 8.230 nan 0.000 0.424 1056 I N 3.990 124.578 120.570 0.029 0.000 2.307 1056 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 1056 I C 0.376 176.483 176.117 -0.017 0.000 1.054 1056 I CA -0.256 61.040 61.300 -0.006 0.000 1.218 1056 I CB 0.670 38.660 38.000 -0.017 0.000 1.398 1056 I HN 0.709 nan 8.210 nan 0.000 0.475 1065 R N 1.286 121.741 120.500 -0.076 0.000 2.207 1065 R HA 0.811 5.151 4.340 -0.000 0.000 0.334 1065 R C -0.347 175.907 176.300 -0.077 0.000 1.013 1065 R CA -0.577 55.476 56.100 -0.077 0.000 0.858 1065 R CB 0.371 30.629 30.300 -0.070 0.000 1.094 1065 R HN 1.514 nan 8.270 nan 0.000 0.457 1066 L N 2.386 123.556 121.223 -0.088 0.000 2.283 1066 L HA 0.472 4.812 4.340 -0.000 0.000 0.287 1066 L C -0.414 176.405 176.870 -0.085 0.000 1.073 1066 L CA 0.378 55.170 54.840 -0.079 0.000 0.822 1066 L CB 1.794 43.794 42.059 -0.098 0.000 1.186 1066 L HN 0.710 nan 8.230 nan 0.000 0.436 1067 T N 4.806 119.315 114.554 -0.076 0.000 2.791 1067 T HA 0.251 4.601 4.350 -0.000 0.000 0.288 1067 T C -0.789 173.834 174.700 -0.128 0.000 0.999 1067 T CA -0.166 61.869 62.100 -0.108 0.000 0.952 1067 T CB 0.108 68.909 68.868 -0.112 0.000 0.938 1067 T HN 0.570 nan 8.240 nan 0.000 0.444 1068 H N 4.490 123.354 119.070 -0.342 0.000 2.581 1068 H HA 0.477 5.033 4.556 -0.000 0.000 0.308 1068 H C -0.657 174.505 175.328 -0.277 0.000 1.040 1068 H CA -0.889 54.837 56.048 -0.537 0.000 1.231 1068 H CB 0.440 29.727 29.762 -0.793 0.000 1.396 1068 H HN 0.507 nan 8.280 nan 0.000 0.467 1069 I N 6.919 127.420 120.570 -0.115 0.000 2.321 1069 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 1069 I C 0.196 176.284 176.117 -0.049 0.000 0.998 1069 I CA -0.542 60.721 61.300 -0.062 0.000 1.227 1069 I CB 0.626 38.669 38.000 0.071 0.000 1.368 1069 I HN 0.599 nan 8.210 nan 0.000 0.466 1070 C N 4.964 124.232 119.300 -0.053 0.000 3.236 1070 C HA 0.798 5.258 4.460 -0.000 0.000 0.312 1070 C C -0.654 174.501 174.990 0.275 0.000 1.374 1070 C CA -0.905 58.166 59.018 0.089 0.000 1.455 1070 C CB 2.500 30.216 27.740 -0.040 0.000 1.834 1070 C HN 0.975 nan 8.230 nan 0.000 0.460 1071 R N 1.709 122.380 120.500 0.284 0.000 2.772 1071 R HA 0.664 5.004 4.340 -0.000 0.000 0.288 1071 R C -2.072 174.346 176.300 0.195 0.000 1.365 1071 R CA -0.327 55.913 56.100 0.234 0.000 1.023 1071 R CB 0.771 31.157 30.300 0.142 0.000 1.261 1071 R HN 0.911 nan 8.270 nan 0.000 0.422 1072 I N 2.287 122.939 120.570 0.137 0.000 2.509 1072 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 1072 I C -0.525 175.582 176.117 -0.017 0.000 1.020 1072 I CA -0.809 60.577 61.300 0.143 0.000 1.088 1072 I CB 2.174 40.406 38.000 0.388 0.000 1.267 1072 I HN 0.393 nan 8.210 nan 0.000 0.430 1073 D N 7.015 127.429 120.400 0.023 0.000 2.479 1073 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 1073 D C -0.823 175.478 176.300 0.002 0.000 1.131 1073 D CA -0.353 53.645 54.000 -0.002 0.000 0.916 1073 D CB 0.655 41.456 40.800 0.000 0.000 1.022 1073 D HN 0.224 nan 8.370 nan 0.000 0.515 1074 L N 4.203 125.447 121.223 0.035 0.000 2.313 1074 L HA 0.179 4.519 4.340 -0.000 0.000 0.282 1074 L C 0.870 177.762 176.870 0.036 0.000 1.092 1074 L CA -0.214 54.656 54.840 0.050 0.000 0.831 1074 L CB 0.776 42.912 42.059 0.129 0.000 1.159 1074 L HN 0.048 nan 8.230 nan 0.000 0.442 1075 K N 3.543 123.940 120.400 -0.006 0.000 2.339 1075 K HA 0.448 4.768 4.320 -0.000 0.000 0.286 1075 K C 0.585 177.155 176.600 -0.050 0.000 1.050 1075 K CA 0.167 56.440 56.287 -0.023 0.000 0.956 1075 K CB 0.573 33.049 32.500 -0.040 0.000 0.990 1075 K HN 0.819 nan 8.250 nan 0.000 0.475 1076 G N 2.880 111.650 108.800 -0.049 0.000 2.643 1076 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.280 1076 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.280 1076 G C -0.734 174.020 174.900 -0.243 0.000 1.120 1076 G CA -0.211 44.823 45.100 -0.110 0.000 1.165 1076 G HN 0.813 nan 8.290 nan 0.000 0.540 1077 H N -0.061 118.919 119.070 -0.150 0.000 3.436 1077 H HA 0.870 5.425 4.556 -0.000 0.000 0.312 1077 H C 0.997 176.283 175.328 -0.069 0.000 1.675 1077 H CA 0.297 56.208 56.048 -0.228 0.000 1.361 1077 H CB 1.016 30.458 29.762 -0.533 0.000 1.731 1077 H HN 0.776 nan 8.280 nan 0.000 0.732 1078 S N 0.421 116.236 115.700 0.192 0.000 2.672 1078 S HA 0.265 4.735 4.470 -0.000 0.000 0.276 1078 S C -1.598 173.142 174.600 0.234 0.000 1.207 1078 S CA -1.423 56.897 58.200 0.200 0.000 1.002 1078 S CB -0.013 63.332 63.200 0.242 0.000 0.998 1078 S HN 0.410 nan 8.310 nan 0.000 0.542 1079 P HA 0.072 nan 4.420 nan 0.000 0.215 1079 P C 1.574 178.973 177.300 0.166 0.000 1.157 1079 P CA 1.817 65.004 63.100 0.144 0.000 0.859 1079 P CB 0.017 31.775 31.700 0.098 0.000 0.786 1080 E N -1.160 119.144 120.200 0.174 0.000 2.347 1080 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 1080 E C 1.733 178.452 176.600 0.198 0.000 1.008 1080 E CA 0.849 57.343 56.400 0.157 0.000 0.852 1080 E CB -1.763 28.020 29.700 0.139 0.000 0.783 1080 E HN 0.382 nan 8.360 nan 0.000 0.505 1081 W N -0.128 121.218 121.300 0.077 0.000 2.407 1081 W HA -0.044 4.616 4.660 -0.000 0.000 0.305 1081 W C 2.635 179.196 176.519 0.069 0.000 1.196 1081 W CA 2.843 60.227 57.345 0.065 0.000 1.311 1081 W CB -0.408 29.086 29.460 0.057 0.000 1.135 1081 W HN 0.427 nan 8.180 nan 0.000 0.514 1082 Y N -1.044 119.487 120.300 0.384 0.000 2.509 1082 Y HA 0.081 4.631 4.550 -0.000 0.000 0.293 1082 Y C 2.128 178.139 175.900 0.184 0.000 1.133 1082 Y CA 1.664 59.915 58.100 0.252 0.000 1.283 1082 Y CB -0.910 37.710 38.460 0.267 0.000 1.001 1082 Y HN 0.083 nan 8.280 nan 0.000 0.555 1083 S N -1.520 114.255 115.700 0.124 0.000 2.524 1083 S HA 0.346 4.816 4.470 -0.000 0.000 0.215 1083 S C 1.755 176.410 174.600 0.091 0.000 0.986 1083 S CA 1.133 59.370 58.200 0.062 0.000 0.911 1083 S CB 0.029 63.221 63.200 -0.013 0.000 0.805 1083 S HN 0.847 nan 8.310 nan 0.000 0.501 1084 K N -0.238 120.178 120.400 0.026 0.000 2.834 1084 K HA 0.524 4.844 4.320 -0.000 0.000 0.226 1084 K C 1.918 178.344 176.600 -0.290 0.000 1.764 1084 K CA 0.477 56.733 56.287 -0.052 0.000 1.093 1084 K CB -1.571 30.963 32.500 0.057 0.000 2.090 1084 K HN 0.152 nan 8.250 nan 0.000 0.450 1085 G N 0.653 109.272 108.800 -0.301 0.000 2.596 1085 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.223 1085 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.223 1085 G C 1.555 175.960 174.900 -0.824 0.000 1.120 1085 G CA 1.616 46.410 45.100 -0.512 0.000 0.752 1085 G HN 0.538 nan 8.290 nan 0.000 0.596 1086 F N 2.065 121.251 119.950 -1.273 0.000 2.234 1086 F HA 0.097 4.624 4.527 -0.000 0.000 0.299 1086 F C 2.560 177.636 175.800 -1.207 0.000 1.087 1086 F CA 1.498 58.756 58.000 -1.236 0.000 1.340 1086 F CB -0.179 38.178 39.000 -1.072 0.000 1.031 1086 F HN 0.123 nan 8.300 nan 0.000 0.500 1087 G N -1.249 106.562 108.800 -1.648 0.000 2.394 1087 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 1087 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 1087 G C 1.172 175.483 174.900 -0.983 0.000 1.165 1087 G CA 0.984 44.938 45.100 -1.910 0.000 0.784 1087 G HN 0.504 nan 8.290 nan 0.000 0.535 1088 H N -0.140 118.565 119.070 -0.608 0.000 2.423 1088 H HA 0.139 4.695 4.556 -0.000 0.000 0.297 1088 H C 2.538 177.642 175.328 -0.373 0.000 1.075 1088 H CA 0.616 56.442 56.048 -0.370 0.000 1.342 1088 H CB 0.022 29.629 29.762 -0.259 0.000 1.395 1088 H HN 0.215 nan 8.280 nan 0.000 0.530 1089 L N -0.529 120.442 121.223 -0.420 0.000 2.083 1089 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 1089 L C 2.146 178.780 176.870 -0.393 0.000 1.083 1089 L CA 0.738 55.349 54.840 -0.382 0.000 0.752 1089 L CB -0.244 41.526 42.059 -0.481 0.000 0.899 1089 L HN 0.475 nan 8.230 nan 0.000 0.433 1090 C N -0.619 118.331 119.300 -0.584 0.000 2.440 1090 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 1090 C C 3.070 177.916 174.990 -0.240 0.000 1.295 1090 C CA 0.670 59.430 59.018 -0.430 0.000 1.738 1090 C CB -0.968 26.459 27.740 -0.522 0.000 1.987 1090 C HN 0.610 nan 8.230 nan 0.000 0.492 1091 A N 0.415 123.099 122.820 -0.227 0.000 1.929 1091 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 1091 A C 2.338 179.864 177.584 -0.097 0.000 1.176 1091 A CA 1.761 53.719 52.037 -0.132 0.000 0.628 1091 A CB -0.727 18.219 19.000 -0.089 0.000 0.816 1091 A HN 0.536 nan 8.150 nan 0.000 0.444 1092 A N -0.545 122.217 122.820 -0.095 0.000 1.898 1092 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 1092 A C 2.142 179.703 177.584 -0.040 0.000 1.181 1092 A CA 2.292 54.296 52.037 -0.055 0.000 0.620 1092 A CB -1.017 17.957 19.000 -0.044 0.000 0.819 1092 A HN 0.698 nan 8.150 nan 0.000 0.442 1093 E N -0.751 119.420 120.200 -0.047 0.000 2.017 1093 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 1093 E C 2.112 178.627 176.600 -0.142 0.000 0.997 1093 E CA 1.616 57.999 56.400 -0.028 0.000 0.804 1093 E CB -1.286 28.421 29.700 0.011 0.000 0.757 1093 E HN 0.357 nan 8.360 nan 0.000 0.448 1094 V N 0.647 120.478 119.914 -0.139 0.000 2.568 1094 V HA -0.119 4.001 4.120 -0.000 0.000 0.253 1094 V C 2.775 178.778 176.094 -0.152 0.000 1.072 1094 V CA 1.884 64.082 62.300 -0.170 0.000 1.084 1094 V CB -0.671 31.080 31.823 -0.121 0.000 0.676 1094 V HN 0.707 nan 8.190 nan 0.000 0.469 1095 A N -0.225 122.532 122.820 -0.105 0.000 1.873 1095 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 1095 A C 2.328 179.872 177.584 -0.067 0.000 1.186 1095 A CA 1.607 53.600 52.037 -0.073 0.000 0.616 1095 A CB -0.488 18.484 19.000 -0.046 0.000 0.823 1095 A HN 0.496 nan 8.150 nan 0.000 0.442 1096 R N -0.552 119.916 120.500 -0.053 0.000 2.152 1096 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 1096 R C 1.910 178.195 176.300 -0.025 0.000 1.117 1096 R CA 1.291 57.395 56.100 0.008 0.000 0.981 1096 R CB -0.485 29.876 30.300 0.102 0.000 0.870 1096 R HN 0.591 nan 8.270 nan 0.000 0.451 1097 I N 0.362 120.784 120.570 -0.247 0.000 2.226 1097 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 1097 I C 2.799 178.865 176.117 -0.084 0.000 1.100 1097 I CA 1.223 62.281 61.300 -0.405 0.000 1.374 1097 I CB -0.300 37.288 38.000 -0.687 0.000 1.057 1097 I HN 0.155 nan 8.210 nan 0.000 0.413 1098 R N 1.142 121.594 120.500 -0.079 0.000 2.115 1098 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 1098 R C 1.761 178.094 176.300 0.056 0.000 1.100 1098 R CA 1.369 57.459 56.100 -0.017 0.000 0.980 1098 R CB -0.125 30.140 30.300 -0.059 0.000 0.875 1098 R HN 0.332 nan 8.270 nan 0.000 0.445 1099 N N 0.454 119.174 118.700 0.033 0.000 2.459 1099 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 1099 N C 1.309 176.853 175.510 0.057 0.000 1.046 1099 N CA 1.342 54.417 53.050 0.042 0.000 0.904 1099 N CB 0.027 38.528 38.487 0.024 0.000 0.964 1099 N HN 0.256 nan 8.380 nan 0.000 0.444 1100 S N -0.992 114.760 115.700 0.086 0.000 2.671 1100 S HA 0.145 4.615 4.470 -0.000 0.000 0.220 1100 S C 0.386 174.876 174.600 -0.184 0.000 0.951 1100 S CA -0.253 57.943 58.200 -0.007 0.000 0.932 1100 S CB -0.530 62.701 63.200 0.051 0.000 0.777 1100 S HN 0.129 nan 8.310 nan 0.000 0.508 1101 F N 1.213 121.144 119.950 -0.031 0.000 2.764 1101 F HA 0.495 5.022 4.527 0.000 0.000 0.310 1101 F C 0.769 176.551 175.800 -0.031 0.000 1.124 1101 F CA -0.596 57.382 58.000 -0.036 0.000 1.252 1101 F CB 0.493 39.464 39.000 -0.048 0.000 1.010 1101 F HN 0.222 nan 8.300 nan 0.000 0.518 1102 Q N 0.000 119.841 119.800 0.069 0.000 2.315 1102 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1102 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 1102 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 1102 Q HN 0.000 nan 8.270 nan 0.000 0.481