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 1fnw_1_D DATA FIRST_RESID 901 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K 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 901 Q HA 0.000 nan 4.340 nan 0.000 0.214 901 Q C 0.000 176.111 176.000 0.185 0.000 1.003 901 Q CA 0.000 55.879 55.803 0.127 0.000 1.022 901 Q CB 0.000 28.787 28.738 0.081 0.000 1.108 902 Q N 2.088 122.000 119.800 0.186 0.000 2.293 902 Q HA 0.408 4.748 4.340 -0.000 0.000 0.216 902 Q C -0.900 175.178 176.000 0.129 0.000 1.003 902 Q CA -0.364 55.517 55.803 0.131 0.000 0.995 902 Q CB 0.596 29.367 28.738 0.054 0.000 1.172 902 Q HN 0.584 nan 8.270 nan 0.000 0.518 903 D N 3.037 123.395 120.400 -0.069 0.000 2.450 903 D HA 0.162 4.802 4.640 -0.000 0.000 0.247 903 D C -1.943 174.080 176.300 -0.462 0.000 1.162 903 D CA -0.329 53.454 54.000 -0.361 0.000 0.879 903 D CB 0.128 40.744 40.800 -0.308 0.000 1.163 903 D HN 0.283 nan 8.370 nan 0.000 0.472 904 P HA 0.014 nan 4.420 nan 0.000 0.269 904 P C -0.504 176.503 177.300 -0.489 0.000 1.217 904 P CA -0.206 62.390 63.100 -0.839 0.000 0.783 904 P CB 0.759 31.354 31.700 -1.843 0.000 0.898 905 D N 1.094 121.334 120.400 -0.267 0.000 2.181 905 D HA 0.257 4.897 4.640 -0.000 0.000 0.248 905 D C -1.704 174.524 176.300 -0.119 0.000 1.020 905 D CA -2.484 51.427 54.000 -0.149 0.000 0.891 905 D CB 0.778 41.537 40.800 -0.067 0.000 1.187 905 D HN 0.068 nan 8.370 nan 0.000 0.443 906 P HA -0.079 nan 4.420 nan 0.000 0.227 906 P C 0.294 177.593 177.300 -0.002 0.000 1.145 906 P CA 0.857 63.940 63.100 -0.029 0.000 0.769 906 P CB 0.107 31.801 31.700 -0.010 0.000 0.769 907 S N -2.845 112.854 115.700 -0.001 0.000 2.540 907 S HA 0.131 4.601 4.470 -0.000 0.000 0.218 907 S C 1.405 176.036 174.600 0.052 0.000 0.977 907 S CA -0.168 58.045 58.200 0.023 0.000 0.918 907 S CB -0.294 62.916 63.200 0.016 0.000 0.806 907 S HN 0.175 nan 8.310 nan 0.000 0.496 908 Q N 0.431 120.267 119.800 0.061 0.000 2.317 908 Q HA 0.405 4.745 4.340 -0.000 0.000 0.220 908 Q C -0.242 175.902 176.000 0.241 0.000 0.873 908 Q CA -0.066 55.820 55.803 0.139 0.000 0.936 908 Q CB 0.379 29.199 28.738 0.137 0.000 1.105 908 Q HN 0.498 nan 8.270 nan 0.000 0.520 909 L N 2.286 123.607 121.223 0.163 0.000 2.360 909 L HA 0.160 4.500 4.340 -0.000 0.000 0.276 909 L C 0.109 177.164 176.870 0.308 0.000 1.121 909 L CA -0.185 54.784 54.840 0.215 0.000 0.845 909 L CB 0.281 42.411 42.059 0.118 0.000 1.143 909 L HN 0.220 nan 8.230 nan 0.000 0.452 910 H N 3.505 122.669 119.070 0.156 0.000 2.732 910 H HA 0.258 4.814 4.556 -0.000 0.000 0.351 910 H C -0.347 174.989 175.328 0.013 0.000 1.090 910 H CA -0.719 55.396 56.048 0.111 0.000 1.431 910 H CB 0.778 30.640 29.762 0.167 0.000 1.447 910 H HN 0.470 nan 8.280 nan 0.000 0.582 911 R N 1.348 121.892 120.500 0.073 0.000 2.338 911 R HA 0.082 4.422 4.340 -0.000 0.000 0.317 911 R C 1.178 177.391 176.300 -0.146 0.000 0.968 911 R CA -0.246 55.790 56.100 -0.106 0.000 0.849 911 R CB 1.590 31.858 30.300 -0.053 0.000 1.128 911 R HN 0.775 nan 8.270 nan 0.000 0.448 912 S N 2.026 117.484 115.700 -0.404 0.000 2.369 912 S HA -0.298 4.171 4.470 -0.000 0.000 0.225 912 S C 2.020 176.618 174.600 -0.004 0.000 1.043 912 S CA 1.974 60.069 58.200 -0.176 0.000 1.074 912 S CB -0.672 62.409 63.200 -0.199 0.000 0.962 912 S HN 0.746 nan 8.310 nan 0.000 0.433 913 S N 3.073 118.755 115.700 -0.031 0.000 2.399 913 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 913 S C 1.911 176.524 174.600 0.022 0.000 1.063 913 S CA 1.845 60.047 58.200 0.003 0.000 1.070 913 S CB -1.263 61.929 63.200 -0.013 0.000 0.904 913 S HN 0.572 nan 8.310 nan 0.000 0.456 914 L N 1.191 122.425 121.223 0.020 0.000 2.044 914 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 914 L C 1.004 177.911 176.870 0.063 0.000 1.075 914 L CA 0.325 55.185 54.840 0.033 0.000 0.747 914 L CB -0.708 41.366 42.059 0.025 0.000 0.903 914 L HN 0.194 nan 8.230 nan 0.000 0.435 915 V N 2.069 122.043 119.914 0.100 0.000 2.726 915 V HA -0.190 3.930 4.120 -0.000 0.000 0.304 915 V C 1.205 177.385 176.094 0.143 0.000 1.115 915 V CA 0.395 62.795 62.300 0.168 0.000 1.264 915 V CB 0.134 32.087 31.823 0.218 0.000 0.867 915 V HN 0.424 nan 8.190 nan 0.000 0.498 916 K N 5.530 126.004 120.400 0.124 0.000 2.046 916 K HA 0.001 4.321 4.320 -0.000 0.000 0.197 916 K C 0.423 177.066 176.600 0.072 0.000 1.038 916 K CA 0.146 56.463 56.287 0.050 0.000 1.022 916 K CB -0.193 32.288 32.500 -0.032 0.000 1.283 916 K HN 0.535 nan 8.250 nan 0.000 0.496 917 N N 1.707 120.409 118.700 0.004 0.000 2.412 917 N HA -0.024 4.716 4.740 -0.000 0.000 0.279 917 N C 0.407 176.033 175.510 0.194 0.000 1.287 917 N CA 0.118 53.186 53.050 0.030 0.000 0.948 917 N CB 0.904 39.349 38.487 -0.070 0.000 1.255 917 N HN 0.381 nan 8.380 nan 0.000 0.485 918 L N 3.952 125.291 121.223 0.192 0.000 2.416 918 L HA -0.017 4.323 4.340 -0.000 0.000 0.216 918 L C 2.301 179.261 176.870 0.151 0.000 1.098 918 L CA 0.994 55.949 54.840 0.192 0.000 0.840 918 L CB -0.230 41.905 42.059 0.126 0.000 0.981 918 L HN 0.440 nan 8.230 nan 0.000 0.462 919 Q N -0.539 119.368 119.800 0.179 0.000 2.181 919 Q HA -0.221 4.119 4.340 -0.000 0.000 0.205 919 Q C 1.068 177.299 176.000 0.385 0.000 0.980 919 Q CA 1.697 57.673 55.803 0.288 0.000 0.862 919 Q CB -1.267 27.630 28.738 0.264 0.000 0.905 919 Q HN 0.540 nan 8.270 nan 0.000 0.429 920 N N 0.578 119.419 118.700 0.236 0.000 2.651 920 N HA -0.049 4.691 4.740 -0.000 0.000 0.193 920 N C 1.238 176.911 175.510 0.272 0.000 1.149 920 N CA 0.727 53.901 53.050 0.207 0.000 0.933 920 N CB 0.118 38.714 38.487 0.180 0.000 0.974 920 N HN 0.340 nan 8.380 nan 0.000 0.448 921 I N -1.077 119.611 120.570 0.198 0.000 3.790 921 I HA -0.060 4.110 4.170 -0.000 0.000 0.305 921 I C 1.905 178.185 176.117 0.272 0.000 1.253 921 I CA 0.009 61.328 61.300 0.031 0.000 1.355 921 I CB -0.915 36.772 38.000 -0.522 0.000 1.137 921 I HN -0.008 nan 8.210 nan 0.000 0.435 922 Y N 2.639 123.069 120.300 0.217 0.000 2.034 922 Y HA -0.303 4.247 4.550 -0.000 0.000 0.269 922 Y C 2.490 178.629 175.900 0.399 0.000 1.125 922 Y CA 1.859 60.170 58.100 0.353 0.000 1.097 922 Y CB -0.988 37.653 38.460 0.301 0.000 0.978 922 Y HN 0.008 nan 8.280 nan 0.000 0.480 923 F N 0.263 120.315 119.950 0.170 0.000 2.167 923 F HA -0.336 4.191 4.527 -0.000 0.000 0.301 923 F C 2.342 178.169 175.800 0.045 0.000 1.066 923 F CA 1.715 59.743 58.000 0.046 0.000 1.285 923 F CB -1.245 37.849 39.000 0.156 0.000 1.032 923 F HN 0.139 nan 8.300 nan 0.000 0.495 924 L N -1.964 119.453 121.223 0.324 0.000 2.017 924 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 924 L C 1.969 178.866 176.870 0.043 0.000 1.073 924 L CA 1.502 56.440 54.840 0.163 0.000 0.745 924 L CB -0.769 41.432 42.059 0.237 0.000 0.894 924 L HN 0.119 nan 8.230 nan 0.000 0.432 925 Y N -1.362 119.048 120.300 0.184 0.000 2.462 925 Y HA -0.008 4.542 4.550 -0.000 0.000 0.261 925 Y C 2.278 178.206 175.900 0.047 0.000 1.146 925 Y CA 0.120 58.350 58.100 0.217 0.000 1.283 925 Y CB 0.058 38.593 38.460 0.125 0.000 1.090 925 Y HN 0.122 nan 8.280 nan 0.000 0.526 926 E N 0.629 120.806 120.200 -0.038 0.000 2.127 926 E HA 0.121 4.471 4.350 -0.000 0.000 0.191 926 E C 1.375 177.917 176.600 -0.097 0.000 0.964 926 E CA 0.539 56.782 56.400 -0.263 0.000 0.832 926 E CB -0.291 28.894 29.700 -0.858 0.000 0.790 926 E HN 0.212 nan 8.360 nan 0.000 0.465 927 G N 1.097 109.864 108.800 -0.054 0.000 2.442 927 G HA2 0.084 4.044 3.960 -0.000 0.000 0.249 927 G HA3 0.084 4.044 3.960 -0.000 0.000 0.249 927 G C -0.410 174.530 174.900 0.067 0.000 1.263 927 G CA -0.457 44.653 45.100 0.017 0.000 0.846 927 G HN 0.088 nan 8.290 nan 0.000 0.555 928 D N 2.006 122.445 120.400 0.066 0.000 2.478 928 D HA 0.045 4.685 4.640 -0.000 0.000 0.234 928 D C -1.386 174.843 176.300 -0.119 0.000 1.154 928 D CA 0.121 54.148 54.000 0.045 0.000 0.874 928 D CB 1.196 42.024 40.800 0.047 0.000 1.198 928 D HN 0.209 nan 8.370 nan 0.000 0.455 929 P HA 0.135 nan 4.420 nan 0.000 0.279 929 P C -0.533 176.574 177.300 -0.320 0.000 1.282 929 P CA -0.510 62.225 63.100 -0.609 0.000 0.788 929 P CB 0.852 31.835 31.700 -1.194 0.000 1.139 930 V N 0.384 120.097 119.914 -0.334 0.000 2.472 930 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 930 V C 0.540 176.522 176.094 -0.187 0.000 1.037 930 V CA -0.063 62.149 62.300 -0.146 0.000 0.908 930 V CB 1.058 32.811 31.823 -0.116 0.000 0.985 930 V HN 0.855 nan 8.190 nan 0.000 0.454 931 T N 0.839 115.275 114.554 -0.196 0.000 2.916 931 T HA 0.640 4.990 4.350 -0.000 0.000 0.298 931 T C -1.054 173.374 174.700 -0.454 0.000 1.031 931 T CA -0.688 61.333 62.100 -0.132 0.000 0.993 931 T CB 1.642 70.521 68.868 0.018 0.000 1.045 931 T HN 0.668 nan 8.240 nan 0.000 0.454 932 H N 1.729 120.834 119.070 0.059 0.000 3.224 932 H HA 0.287 4.843 4.556 -0.000 0.000 0.331 932 H C -0.924 174.440 175.328 0.060 0.000 1.002 932 H CA -0.562 55.516 56.048 0.051 0.000 1.473 932 H CB 1.811 31.582 29.762 0.015 0.000 1.830 932 H HN 0.670 nan 8.280 nan 0.000 0.485 933 E N 2.043 122.353 120.200 0.184 0.000 2.194 933 E HA 0.034 4.384 4.350 -0.000 0.000 0.284 933 E C 0.222 176.936 176.600 0.190 0.000 1.035 933 E CA -0.405 56.118 56.400 0.205 0.000 0.836 933 E CB 1.078 30.895 29.700 0.194 0.000 1.070 933 E HN 0.628 nan 8.360 nan 0.000 0.401 934 N N 1.403 120.243 118.700 0.234 0.000 2.473 934 N HA -0.216 4.524 4.740 -0.000 0.000 0.298 934 N C -1.128 174.406 175.510 0.041 0.000 1.390 934 N CA 0.917 53.957 53.050 -0.016 0.000 0.659 934 N CB -0.454 37.761 38.487 -0.453 0.000 0.968 934 N HN 0.345 nan 8.380 nan 0.000 0.508 935 V N -0.765 119.215 119.914 0.110 0.000 3.130 935 V HA 0.842 4.961 4.120 -0.000 0.000 0.308 935 V C -0.508 175.732 176.094 0.244 0.000 1.413 935 V CA -0.838 61.558 62.300 0.160 0.000 1.053 935 V CB 2.022 33.965 31.823 0.200 0.000 1.075 935 V HN 0.634 nan 8.190 nan 0.000 0.465 936 K N 0.652 121.201 120.400 0.249 0.000 2.525 936 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 936 K C -0.177 176.305 176.600 -0.197 0.000 0.934 936 K CA 0.191 56.562 56.287 0.141 0.000 0.802 936 K CB 2.271 34.799 32.500 0.047 0.000 1.295 936 K HN 1.399 nan 8.250 nan 0.000 0.433 937 S N 1.211 116.549 115.700 -0.604 0.000 2.563 937 S HA 0.068 4.538 4.470 -0.000 0.000 0.269 937 S C 0.937 175.284 174.600 -0.423 0.000 1.364 937 S CA 0.198 57.817 58.200 -0.969 0.000 1.010 937 S CB 1.004 63.806 63.200 -0.663 0.000 0.877 937 S HN 0.734 nan 8.310 nan 0.000 0.549 938 V N -2.510 117.197 119.914 -0.345 0.000 3.141 938 V HA 0.440 4.560 4.120 -0.000 0.000 0.225 938 V C 0.304 176.317 176.094 -0.135 0.000 1.352 938 V CA 0.433 62.623 62.300 -0.183 0.000 1.316 938 V CB -0.333 31.409 31.823 -0.135 0.000 1.126 938 V HN 0.851 nan 8.190 nan 0.000 0.493 939 D N -0.095 120.222 120.400 -0.139 0.000 2.687 939 D HA 0.590 5.230 4.640 -0.000 0.000 0.264 939 D C -1.413 174.820 176.300 -0.111 0.000 1.091 939 D CA -0.036 53.906 54.000 -0.097 0.000 1.123 939 D CB 2.490 43.246 40.800 -0.073 0.000 1.407 939 D HN 0.693 nan 8.370 nan 0.000 0.591 940 Q N 0.261 120.010 119.800 -0.085 0.000 2.468 940 Q HA 0.236 4.576 4.340 -0.000 0.000 0.263 940 Q C -1.053 174.901 176.000 -0.076 0.000 0.979 940 Q CA -0.623 55.127 55.803 -0.089 0.000 0.932 940 Q CB 1.319 30.006 28.738 -0.085 0.000 1.462 940 Q HN 0.300 nan 8.270 nan 0.000 0.403 941 L N 2.539 123.707 121.223 -0.090 0.000 2.013 941 L HA 0.362 4.702 4.340 -0.000 0.000 0.204 941 L C -0.155 176.667 176.870 -0.080 0.000 1.081 941 L CA 1.429 56.221 54.840 -0.080 0.000 0.751 941 L CB 0.114 42.121 42.059 -0.087 0.000 0.901 941 L HN 0.757 nan 8.230 nan 0.000 0.440 942 L N -0.593 120.555 121.223 -0.126 0.000 2.331 942 L HA 0.288 4.628 4.340 -0.000 0.000 0.275 942 L C 1.540 178.382 176.870 -0.046 0.000 1.022 942 L CA -0.478 54.322 54.840 -0.067 0.000 0.812 942 L CB 1.547 43.578 42.059 -0.047 0.000 1.257 942 L HN -0.020 nan 8.230 nan 0.000 0.435 943 S N -0.113 115.618 115.700 0.051 0.000 2.512 943 S HA -0.172 4.298 4.470 -0.000 0.000 0.253 943 S C 1.021 175.681 174.600 0.099 0.000 0.984 943 S CA 1.198 59.434 58.200 0.059 0.000 0.962 943 S CB -0.699 62.540 63.200 0.064 0.000 0.747 943 S HN 0.728 nan 8.310 nan 0.000 0.525 944 H N 0.058 119.108 119.070 -0.033 0.000 2.567 944 H HA 0.480 5.036 4.556 -0.000 0.000 0.267 944 H C -0.866 174.429 175.328 -0.055 0.000 1.148 944 H CA -0.430 55.596 56.048 -0.036 0.000 1.031 944 H CB -0.426 29.313 29.762 -0.039 0.000 1.691 944 H HN 0.453 nan 8.280 nan 0.000 0.588 945 D N 0.200 120.418 120.400 -0.303 0.000 2.661 945 D HA 0.505 5.145 4.640 -0.000 0.000 0.228 945 D C -0.975 175.237 176.300 -0.146 0.000 1.210 945 D CA -0.743 53.089 54.000 -0.280 0.000 0.826 945 D CB 1.862 42.422 40.800 -0.401 0.000 1.542 945 D HN 0.110 nan 8.370 nan 0.000 0.447 946 L N 0.409 121.582 121.223 -0.084 0.000 2.341 946 L HA 0.642 4.982 4.340 -0.000 0.000 0.267 946 L C -0.500 176.364 176.870 -0.011 0.000 1.009 946 L CA -1.205 53.610 54.840 -0.043 0.000 0.819 946 L CB 1.885 43.973 42.059 0.048 0.000 1.323 946 L HN 0.419 nan 8.230 nan 0.000 0.425 947 I N 0.592 121.090 120.570 -0.121 0.000 2.646 947 I HA 0.437 4.607 4.170 -0.000 0.000 0.299 947 I C -1.413 174.549 176.117 -0.258 0.000 1.036 947 I CA -0.668 60.586 61.300 -0.076 0.000 1.074 947 I CB 2.145 40.089 38.000 -0.093 0.000 1.258 947 I HN 0.352 nan 8.210 nan 0.000 0.430 948 Y N 2.284 122.538 120.300 -0.077 0.000 2.477 948 Y HA 0.251 4.801 4.550 -0.000 0.000 0.347 948 Y C 0.099 175.950 175.900 -0.082 0.000 0.981 948 Y CA -1.041 57.012 58.100 -0.079 0.000 1.033 948 Y CB 1.525 39.925 38.460 -0.100 0.000 1.245 948 Y HN 0.452 nan 8.280 nan 0.000 0.455 949 N N 2.220 120.945 118.700 0.043 0.000 3.331 949 N HA 0.281 5.021 4.740 -0.000 0.000 0.303 949 N C -1.372 174.143 175.510 0.009 0.000 1.326 949 N CA -0.241 52.820 53.050 0.019 0.000 1.207 949 N CB -0.125 38.360 38.487 -0.002 0.000 1.477 949 N HN 0.420 nan 8.380 nan 0.000 0.541 950 V N -1.524 118.378 119.914 -0.019 0.000 2.732 950 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 950 V C 0.392 176.579 176.094 0.155 0.000 1.053 950 V CA -0.793 61.433 62.300 -0.124 0.000 0.957 950 V CB 1.539 32.896 31.823 -0.777 0.000 1.018 950 V HN 0.176 nan 8.190 nan 0.000 0.452 951 S N 1.397 117.190 115.700 0.155 0.000 2.718 951 S HA 0.999 5.469 4.470 -0.000 0.000 0.300 951 S C 0.246 174.741 174.600 -0.175 0.000 1.117 951 S CA 0.088 58.324 58.200 0.060 0.000 1.002 951 S CB 1.603 64.797 63.200 -0.009 0.000 1.092 951 S HN 1.589 nan 8.310 nan 0.000 0.542 952 G N 0.139 108.484 108.800 -0.759 0.000 2.554 952 G HA2 0.483 4.443 3.960 -0.000 0.000 0.306 952 G HA3 0.483 4.443 3.960 -0.000 0.000 0.306 952 G C -2.520 172.011 174.900 -0.615 0.000 1.320 952 G CA -0.726 43.811 45.100 -0.938 0.000 0.800 952 G HN 0.448 nan 8.290 nan 0.000 0.481 953 P HA -0.068 nan 4.420 nan 0.000 0.213 953 P C 0.409 177.581 177.300 -0.214 0.000 1.170 953 P CA 0.967 63.942 63.100 -0.207 0.000 0.898 953 P CB 0.244 31.886 31.700 -0.097 0.000 0.787 954 N N -0.520 118.058 118.700 -0.203 0.000 2.453 954 N HA 0.151 4.891 4.740 -0.000 0.000 0.270 954 N C -0.610 174.863 175.510 -0.062 0.000 1.195 954 N CA -0.110 52.842 53.050 -0.163 0.000 0.902 954 N CB 0.072 38.411 38.487 -0.246 0.000 1.186 954 N HN 0.388 nan 8.380 nan 0.000 0.510 955 Y N -1.941 118.328 120.300 -0.053 0.000 2.583 955 Y HA 0.273 4.823 4.550 -0.000 0.000 0.330 955 Y C -0.841 175.056 175.900 -0.006 0.000 1.185 955 Y CA -1.454 56.628 58.100 -0.030 0.000 1.107 955 Y CB 0.353 38.822 38.460 0.015 0.000 1.344 955 Y HN -0.176 nan 8.280 nan 0.000 0.463 956 D N 0.063 120.582 120.400 0.199 0.000 2.500 956 D HA 0.266 4.906 4.640 -0.000 0.000 0.217 956 D C -0.373 176.013 176.300 0.144 0.000 1.159 956 D CA -0.030 54.047 54.000 0.127 0.000 0.828 956 D CB 0.654 41.479 40.800 0.042 0.000 1.039 956 D HN 0.363 nan 8.370 nan 0.000 0.512 957 K N 0.032 120.539 120.400 0.178 0.000 2.555 957 K HA 0.636 4.956 4.320 -0.000 0.000 0.279 957 K C -1.712 174.890 176.600 0.003 0.000 0.986 957 K CA -0.790 55.543 56.287 0.076 0.000 0.880 957 K CB 2.558 35.077 32.500 0.031 0.000 1.474 957 K HN 0.064 nan 8.250 nan 0.000 0.433 958 L N 0.432 121.637 121.223 -0.029 0.000 2.588 958 L HA 0.433 4.773 4.340 -0.000 0.000 0.263 958 L C -1.390 175.470 176.870 -0.017 0.000 0.935 958 L CA -0.284 54.496 54.840 -0.099 0.000 0.891 958 L CB 1.843 43.781 42.059 -0.202 0.000 1.318 958 L HN 0.616 nan 8.230 nan 0.000 0.409 959 K N 2.095 122.458 120.400 -0.061 0.000 2.208 959 K HA 0.769 5.089 4.320 -0.000 0.000 0.247 959 K C -1.337 175.217 176.600 -0.075 0.000 0.953 959 K CA -0.444 55.816 56.287 -0.044 0.000 0.837 959 K CB 2.005 34.458 32.500 -0.078 0.000 1.131 959 K HN 0.621 nan 8.250 nan 0.000 0.431 960 T N 2.627 117.138 114.554 -0.072 0.000 3.008 960 T HA 0.181 4.530 4.350 -0.000 0.000 0.328 960 T C -1.288 173.297 174.700 -0.191 0.000 1.020 960 T CA -0.600 61.428 62.100 -0.120 0.000 1.043 960 T CB 0.484 69.302 68.868 -0.083 0.000 1.010 960 T HN 0.608 nan 8.240 nan 0.000 0.466 961 E N 4.775 124.769 120.200 -0.343 0.000 2.328 961 E HA 0.225 4.575 4.350 -0.000 0.000 0.265 961 E C 0.140 176.625 176.600 -0.192 0.000 1.057 961 E CA 0.016 56.202 56.400 -0.357 0.000 0.916 961 E CB 0.776 30.159 29.700 -0.529 0.000 0.993 961 E HN 0.581 nan 8.360 nan 0.000 0.446 962 L N 2.494 123.657 121.223 -0.100 0.000 2.440 962 L HA 0.228 4.568 4.340 -0.000 0.000 0.262 962 L C 1.897 178.791 176.870 0.041 0.000 1.072 962 L CA -0.716 54.095 54.840 -0.049 0.000 0.798 962 L CB 0.343 42.344 42.059 -0.097 0.000 1.307 962 L HN 0.512 nan 8.230 nan 0.000 0.475 963 K N 0.480 120.890 120.400 0.016 0.000 2.052 963 K HA -0.238 4.082 4.320 -0.000 0.000 0.215 963 K C 0.229 176.848 176.600 0.031 0.000 1.053 963 K CA 2.413 58.713 56.287 0.022 0.000 0.934 963 K CB 0.080 32.584 32.500 0.006 0.000 0.717 963 K HN 0.886 nan 8.250 nan 0.000 0.450 964 N N -3.384 115.346 118.700 0.050 0.000 3.449 964 N HA -0.055 4.685 4.740 -0.000 0.000 0.312 964 N C 0.097 175.662 175.510 0.092 0.000 1.557 964 N CA -0.639 52.433 53.050 0.038 0.000 0.864 964 N CB 0.400 38.883 38.487 -0.007 0.000 1.799 964 N HN -0.048 nan 8.380 nan 0.000 0.554 965 Q N -0.135 119.704 119.800 0.066 0.000 1.927 965 Q HA -0.230 4.110 4.340 -0.000 0.000 0.210 965 Q C 0.675 176.718 176.000 0.073 0.000 1.001 965 Q CA 2.508 58.357 55.803 0.076 0.000 0.862 965 Q CB -0.352 28.411 28.738 0.042 0.000 0.934 965 Q HN 0.629 nan 8.270 nan 0.000 0.420 966 E N 0.476 120.711 120.200 0.058 0.000 2.164 966 E HA -0.280 4.070 4.350 -0.000 0.000 0.206 966 E C 1.765 178.430 176.600 0.107 0.000 1.032 966 E CA 2.176 58.616 56.400 0.067 0.000 0.832 966 E CB -0.374 29.358 29.700 0.052 0.000 0.742 966 E HN 0.489 nan 8.360 nan 0.000 0.460 967 M N -0.254 119.415 119.600 0.117 0.000 2.077 967 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 967 M C 2.144 178.572 176.300 0.214 0.000 1.070 967 M CA 1.801 57.209 55.300 0.181 0.000 1.125 967 M CB -0.123 32.538 32.600 0.101 0.000 1.339 967 M HN 0.172 nan 8.290 nan 0.000 0.409 968 A N 0.751 123.639 122.820 0.113 0.000 1.863 968 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 968 A C 2.229 179.909 177.584 0.160 0.000 1.233 968 A CA 3.495 55.587 52.037 0.092 0.000 0.655 968 A CB -1.945 17.087 19.000 0.053 0.000 0.839 968 A HN 0.728 nan 8.150 nan 0.000 0.454 969 T N -1.449 113.176 114.554 0.119 0.000 2.760 969 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 969 T C 1.804 176.581 174.700 0.127 0.000 1.047 969 T CA 1.654 63.813 62.100 0.098 0.000 1.139 969 T CB -0.723 68.183 68.868 0.063 0.000 0.855 969 T HN 0.384 nan 8.240 nan 0.000 0.471 970 L N -0.865 120.470 121.223 0.187 0.000 2.079 970 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 970 L C 1.629 178.528 176.870 0.048 0.000 1.081 970 L CA 1.648 56.555 54.840 0.112 0.000 0.752 970 L CB -0.261 41.877 42.059 0.131 0.000 0.896 970 L HN 0.252 nan 8.230 nan 0.000 0.433 971 F N -0.732 119.244 119.950 0.044 0.000 2.727 971 F HA 0.112 4.639 4.527 -0.000 0.000 0.302 971 F C 2.052 177.886 175.800 0.056 0.000 1.097 971 F CA -0.057 57.982 58.000 0.065 0.000 1.330 971 F CB -0.438 38.620 39.000 0.097 0.000 1.084 971 F HN -0.030 nan 8.300 nan 0.000 0.578 972 K N 0.568 121.080 120.400 0.185 0.000 2.044 972 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 972 K C 0.257 176.877 176.600 0.035 0.000 1.049 972 K CA 1.936 58.267 56.287 0.072 0.000 0.927 972 K CB -0.037 32.484 32.500 0.036 0.000 0.713 972 K HN 0.038 nan 8.250 nan 0.000 0.443 973 D N 0.514 120.935 120.400 0.035 0.000 2.755 973 D HA 0.137 4.777 4.640 -0.000 0.000 0.257 973 D C -1.010 175.304 176.300 0.024 0.000 1.291 973 D CA 0.095 54.104 54.000 0.016 0.000 0.836 973 D CB 0.740 41.541 40.800 0.000 0.000 1.059 973 D HN -0.014 nan 8.370 nan 0.000 0.486 974 K N 0.510 120.946 120.400 0.060 0.000 2.324 974 K HA 0.341 4.661 4.320 -0.000 0.000 0.253 974 K C -0.240 176.434 176.600 0.123 0.000 0.932 974 K CA -0.702 55.619 56.287 0.057 0.000 0.799 974 K CB 1.276 33.770 32.500 -0.009 0.000 1.154 974 K HN -0.188 nan 8.250 nan 0.000 0.425 975 N N 2.050 120.808 118.700 0.096 0.000 2.438 975 N HA 0.085 4.825 4.740 -0.000 0.000 0.267 975 N C -0.223 175.395 175.510 0.181 0.000 1.222 975 N CA -0.025 53.092 53.050 0.111 0.000 0.930 975 N CB 0.599 39.104 38.487 0.030 0.000 1.083 975 N HN 0.424 nan 8.380 nan 0.000 0.476 976 V N -0.513 119.536 119.914 0.225 0.000 3.181 976 V HA 0.603 4.723 4.120 -0.000 0.000 0.314 976 V C -0.564 175.648 176.094 0.197 0.000 1.173 976 V CA -0.952 61.492 62.300 0.240 0.000 1.052 976 V CB 2.585 34.576 31.823 0.280 0.000 1.123 976 V HN 0.319 nan 8.190 nan 0.000 0.454 977 D N 1.545 122.038 120.400 0.155 0.000 2.481 977 D HA 0.578 5.218 4.640 -0.000 0.000 0.246 977 D C -0.753 175.570 176.300 0.037 0.000 1.109 977 D CA 0.127 54.188 54.000 0.102 0.000 0.845 977 D CB 2.099 42.930 40.800 0.051 0.000 1.160 977 D HN 0.563 nan 8.370 nan 0.000 0.534 978 I N 1.948 122.525 120.570 0.012 0.000 2.412 978 I HA 0.285 4.455 4.170 -0.000 0.000 0.296 978 I C -0.966 175.196 176.117 0.075 0.000 0.987 978 I CA -0.916 60.369 61.300 -0.025 0.000 1.180 978 I CB 1.435 39.348 38.000 -0.146 0.000 1.340 978 I HN 0.264 nan 8.210 nan 0.000 0.455 979 Y N 5.130 125.361 120.300 -0.116 0.000 2.359 979 Y HA 0.652 5.202 4.550 -0.000 0.000 0.336 979 Y C -0.333 175.465 175.900 -0.171 0.000 1.098 979 Y CA -0.614 57.407 58.100 -0.132 0.000 1.272 979 Y CB 1.317 39.713 38.460 -0.107 0.000 1.112 979 Y HN 0.571 nan 8.280 nan 0.000 0.481 980 G N 2.201 110.760 108.800 -0.402 0.000 2.672 980 G HA2 0.546 4.506 3.960 -0.000 0.000 0.292 980 G HA3 0.546 4.506 3.960 -0.000 0.000 0.292 980 G C -1.883 172.751 174.900 -0.444 0.000 1.375 980 G CA -0.902 43.972 45.100 -0.378 0.000 0.890 980 G HN 0.288 nan 8.290 nan 0.000 0.476 981 V N 2.136 121.844 119.914 -0.344 0.000 2.432 981 V HA 0.313 4.433 4.120 -0.000 0.000 0.271 981 V C 0.257 176.268 176.094 -0.139 0.000 1.046 981 V CA -0.610 61.496 62.300 -0.325 0.000 0.945 981 V CB 0.842 32.497 31.823 -0.281 0.000 0.992 981 V HN 0.844 nan 8.190 nan 0.000 0.471 982 E N 6.130 126.224 120.200 -0.177 0.000 2.250 982 E HA 0.448 4.797 4.350 -0.000 0.000 0.265 982 E C -1.162 175.324 176.600 -0.191 0.000 1.033 982 E CA -0.597 55.714 56.400 -0.148 0.000 0.888 982 E CB 1.969 31.537 29.700 -0.221 0.000 1.151 982 E HN 0.609 nan 8.360 nan 0.000 0.412 983 Y N -1.415 118.648 120.300 -0.395 0.000 2.588 983 Y HA 0.534 5.084 4.550 -0.000 0.000 0.343 983 Y C -0.754 174.898 175.900 -0.413 0.000 1.065 983 Y CA -1.125 56.720 58.100 -0.424 0.000 1.038 983 Y CB 0.616 39.017 38.460 -0.099 0.000 1.297 983 Y HN 0.326 nan 8.280 nan 0.000 0.467 984 Y N -0.572 119.782 120.300 0.090 0.000 2.697 984 Y HA 0.174 4.724 4.550 -0.000 0.000 0.268 984 Y C 0.820 176.739 175.900 0.030 0.000 1.092 984 Y CA 0.127 58.208 58.100 -0.031 0.000 1.304 984 Y CB -0.894 37.583 38.460 0.029 0.000 1.446 984 Y HN 0.827 nan 8.280 nan 0.000 0.491 985 H N 2.954 122.151 119.070 0.212 0.000 3.187 985 H HA 0.157 4.713 4.556 -0.000 0.000 0.286 985 H C -0.080 175.353 175.328 0.175 0.000 0.944 985 H CA 0.321 56.453 56.048 0.139 0.000 1.429 985 H CB -0.538 29.294 29.762 0.117 0.000 1.483 985 H HN 0.323 nan 8.280 nan 0.000 0.555 986 L N 3.319 124.343 121.223 -0.333 0.000 3.243 986 L HA -0.248 4.092 4.340 -0.000 0.000 0.628 986 L C -0.737 176.122 176.870 -0.019 0.000 1.323 986 L CA 0.270 54.967 54.840 -0.239 0.000 1.069 986 L CB -2.157 39.857 42.059 -0.074 0.000 1.771 986 L HN 0.694 nan 8.230 nan 0.000 0.864 987 c N 1.522 119.939 118.600 -0.304 0.000 2.482 987 c HA 0.823 5.393 4.570 -0.000 0.000 0.317 987 c C -0.248 173.657 174.090 -0.310 0.000 1.197 987 c CA -0.396 55.802 56.329 -0.218 0.000 1.432 987 c CB 1.080 43.385 42.510 -0.342 0.000 2.062 987 c HN 0.339 nan 8.230 nan 0.000 0.471 988 Y N 4.826 125.088 120.300 -0.064 0.000 2.524 988 Y HA 0.773 5.323 4.550 -0.000 0.000 0.344 988 Y C 0.281 176.143 175.900 -0.064 0.000 1.012 988 Y CA -0.961 57.109 58.100 -0.051 0.000 1.068 988 Y CB 1.113 39.553 38.460 -0.034 0.000 1.249 988 Y HN 0.582 nan 8.280 nan 0.000 0.468 989 L N -0.392 120.895 121.223 0.106 0.000 3.731 989 L HA 0.366 4.706 4.340 -0.000 0.000 0.195 989 L C -0.489 176.394 176.870 0.022 0.000 1.236 989 L CA -0.283 54.578 54.840 0.034 0.000 0.985 989 L CB 0.714 42.773 42.059 -0.001 0.000 1.729 989 L HN 0.630 nan 8.230 nan 0.000 0.652 990 C N 1.331 120.638 119.300 0.011 0.000 2.358 990 C HA 0.200 4.660 4.460 -0.000 0.000 0.342 990 C C 1.674 176.672 174.990 0.014 0.000 1.234 990 C CA -0.321 58.700 59.018 0.004 0.000 1.969 990 C CB 0.821 28.558 27.740 -0.005 0.000 2.346 990 C HN 0.743 nan 8.230 nan 0.000 0.525 991 E N 2.478 122.687 120.200 0.014 0.000 2.273 991 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 991 E C 0.282 176.887 176.600 0.010 0.000 1.002 991 E CA 1.315 57.726 56.400 0.018 0.000 0.828 991 E CB -0.181 29.527 29.700 0.013 0.000 0.747 991 E HN 0.671 nan 8.360 nan 0.000 0.491 992 N N 0.779 119.480 118.700 0.003 0.000 2.458 992 N HA 0.268 5.008 4.740 -0.000 0.000 0.274 992 N C -1.038 174.469 175.510 -0.005 0.000 1.242 992 N CA 0.219 53.268 53.050 -0.002 0.000 0.904 992 N CB 1.544 40.029 38.487 -0.003 0.000 1.206 992 N HN 0.159 nan 8.380 nan 0.000 0.510 993 A N 0.790 123.606 122.820 -0.006 0.000 2.340 993 A HA 0.423 4.743 4.320 -0.000 0.000 0.297 993 A C -0.149 177.423 177.584 -0.019 0.000 1.195 993 A CA -0.629 51.402 52.037 -0.010 0.000 0.769 993 A CB 1.327 20.323 19.000 -0.006 0.000 1.163 993 A HN 0.103 nan 8.150 nan 0.000 0.472 994 E N 1.480 121.667 120.200 -0.020 0.000 2.214 994 E HA 0.635 4.985 4.350 -0.000 0.000 0.274 994 E C -0.584 176.001 176.600 -0.026 0.000 0.977 994 E CA -0.963 55.419 56.400 -0.030 0.000 0.827 994 E CB 1.178 30.860 29.700 -0.029 0.000 1.130 994 E HN 0.607 nan 8.360 nan 0.000 0.394 995 R N 0.073 120.550 120.500 -0.037 0.000 3.328 995 R HA -0.069 4.271 4.340 -0.000 0.000 0.287 995 R C -0.775 175.531 176.300 0.011 0.000 1.126 995 R CA -0.049 56.033 56.100 -0.029 0.000 0.764 995 R CB -2.282 28.010 30.300 -0.014 0.000 1.380 995 R HN 0.420 nan 8.270 nan 0.000 0.428 996 S N -0.056 115.637 115.700 -0.012 0.000 2.687 996 S HA 0.862 5.332 4.470 -0.000 0.000 0.283 996 S C 0.194 174.809 174.600 0.025 0.000 1.170 996 S CA -0.113 58.084 58.200 -0.005 0.000 1.008 996 S CB 1.971 65.144 63.200 -0.046 0.000 1.026 996 S HN 0.497 nan 8.310 nan 0.000 0.541 997 A N 0.391 123.197 122.820 -0.023 0.000 2.556 997 A HA 0.770 5.090 4.320 -0.000 0.000 0.294 997 A C -1.168 176.282 177.584 -0.223 0.000 1.091 997 A CA -0.571 51.452 52.037 -0.023 0.000 0.704 997 A CB 1.039 19.980 19.000 -0.100 0.000 1.300 997 A HN 0.819 nan 8.150 nan 0.000 0.406 998 c N 0.763 119.128 118.600 -0.392 0.000 2.797 998 c HA 0.881 5.451 4.570 -0.000 0.000 0.306 998 c C -0.505 173.550 174.090 -0.058 0.000 1.207 998 c CA -0.355 55.736 56.329 -0.397 0.000 1.507 998 c CB 0.871 42.861 42.510 -0.866 0.000 2.028 998 c HN 0.955 nan 8.230 nan 0.000 0.475 999 I N -0.909 119.730 120.570 0.115 0.000 3.181 999 I HA 0.714 4.884 4.170 -0.000 0.000 0.311 999 I C -2.123 174.143 176.117 0.247 0.000 1.287 999 I CA -0.813 60.655 61.300 0.280 0.000 0.958 999 I CB 1.830 39.860 38.000 0.049 0.000 1.294 999 I HN 0.474 nan 8.210 nan 0.000 0.467 1000 Y N 1.530 121.854 120.300 0.040 0.000 2.446 1000 Y HA 0.743 5.293 4.550 -0.000 0.000 0.345 1000 Y C 1.027 176.911 175.900 -0.027 0.000 0.984 1000 Y CA 0.005 58.110 58.100 0.008 0.000 1.058 1000 Y CB 1.490 39.950 38.460 -0.001 0.000 1.220 1000 Y HN 1.092 nan 8.280 nan 0.000 0.455 1001 G N 1.684 110.514 108.800 0.050 0.000 2.602 1001 G HA2 0.015 3.975 3.960 -0.000 0.000 0.317 1001 G HA3 0.015 3.975 3.960 -0.000 0.000 0.317 1001 G C 1.070 175.931 174.900 -0.065 0.000 1.327 1001 G CA 0.830 45.907 45.100 -0.039 0.000 0.971 1001 G HN 1.993 nan 8.290 nan 0.000 0.540 1002 G N -3.406 105.349 108.800 -0.074 0.000 2.162 1002 G HA2 0.066 4.026 3.960 -0.000 0.000 0.260 1002 G HA3 0.066 4.026 3.960 -0.000 0.000 0.260 1002 G C 0.341 175.205 174.900 -0.061 0.000 0.976 1002 G CA 1.061 46.120 45.100 -0.069 0.000 0.655 1002 G HN 1.858 nan 8.290 nan 0.000 0.533 1003 V N 1.581 121.428 119.914 -0.112 0.000 2.427 1003 V HA 0.811 4.931 4.120 -0.000 0.000 0.286 1003 V C 0.491 176.588 176.094 0.006 0.000 1.034 1003 V CA 0.273 62.507 62.300 -0.111 0.000 0.893 1003 V CB 1.541 33.205 31.823 -0.267 0.000 0.982 1003 V HN 0.880 nan 8.190 nan 0.000 0.452 1004 T N 0.883 115.516 114.554 0.132 0.000 2.933 1004 T HA 0.452 4.802 4.350 -0.000 0.000 0.305 1004 T C -0.411 174.430 174.700 0.236 0.000 1.092 1004 T CA -0.954 61.278 62.100 0.221 0.000 1.008 1004 T CB 1.408 70.337 68.868 0.103 0.000 1.102 1004 T HN 0.444 nan 8.240 nan 0.000 0.469 1005 N N 1.247 120.083 118.700 0.227 0.000 2.273 1005 N HA -0.041 4.699 4.740 -0.000 0.000 0.227 1005 N C 0.729 176.323 175.510 0.139 0.000 1.292 1005 N CA -0.050 53.089 53.050 0.148 0.000 0.875 1005 N CB 0.440 38.957 38.487 0.051 0.000 1.105 1005 N HN 0.764 nan 8.380 nan 0.000 0.434 1006 H N 0.459 119.574 119.070 0.073 0.000 2.368 1006 H HA -0.001 4.555 4.556 -0.000 0.000 0.311 1006 H C -0.063 175.312 175.328 0.079 0.000 1.042 1006 H CA 0.482 56.576 56.048 0.076 0.000 1.377 1006 H CB 0.333 30.145 29.762 0.083 0.000 1.473 1006 H HN 0.661 nan 8.280 nan 0.000 0.593 1007 E N 1.502 121.892 120.200 0.317 0.000 2.366 1007 E HA 0.180 4.530 4.350 -0.000 0.000 0.266 1007 E C 0.360 177.014 176.600 0.090 0.000 1.015 1007 E CA 0.351 56.881 56.400 0.217 0.000 0.906 1007 E CB 0.192 29.991 29.700 0.165 0.000 0.979 1007 E HN 0.608 nan 8.360 nan 0.000 0.443 1008 G N 3.622 112.459 108.800 0.061 0.000 2.326 1008 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.286 1008 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.286 1008 G C 0.236 175.151 174.900 0.024 0.000 1.096 1008 G CA 0.534 45.654 45.100 0.034 0.000 1.003 1008 G HN 0.766 nan 8.290 nan 0.000 0.503 1009 N N -1.315 117.396 118.700 0.018 0.000 1.837 1009 N HA -0.033 4.707 4.740 -0.000 0.000 0.228 1009 N C -0.086 175.438 175.510 0.024 0.000 1.442 1009 N CA 0.331 53.387 53.050 0.011 0.000 0.706 1009 N CB 0.073 38.560 38.487 -0.001 0.000 1.030 1009 N HN 0.682 nan 8.380 nan 0.000 0.553 1010 H N 1.695 120.694 119.070 -0.118 0.000 2.556 1010 H HA 0.377 4.933 4.556 -0.000 0.000 0.310 1010 H C -0.009 175.276 175.328 -0.072 0.000 1.057 1010 H CA -0.627 55.344 56.048 -0.128 0.000 1.264 1010 H CB 0.689 30.318 29.762 -0.222 0.000 1.404 1010 H HN 0.022 nan 8.280 nan 0.000 0.462 1011 L N 3.354 124.703 121.223 0.209 0.000 2.464 1011 L HA 0.006 4.346 4.340 -0.000 0.000 0.224 1011 L C 1.523 178.392 176.870 -0.001 0.000 1.219 1011 L CA -0.329 54.553 54.840 0.070 0.000 0.831 1011 L CB 0.596 42.689 42.059 0.056 0.000 1.284 1011 L HN 0.766 nan 8.230 nan 0.000 0.522 1012 E N 0.323 120.514 120.200 -0.015 0.000 2.023 1012 E HA 0.094 4.444 4.350 -0.000 0.000 0.195 1012 E C -0.114 176.482 176.600 -0.008 0.000 0.964 1012 E CA 0.693 57.072 56.400 -0.034 0.000 0.845 1012 E CB -0.005 29.680 29.700 -0.025 0.000 0.813 1012 E HN 0.232 nan 8.360 nan 0.000 0.476 1013 I N 2.391 122.961 120.570 -0.001 0.000 2.353 1013 I HA 0.165 4.335 4.170 -0.000 0.000 0.293 1013 I C -2.270 173.853 176.117 0.009 0.000 0.992 1013 I CA -2.494 58.808 61.300 0.004 0.000 1.268 1013 I CB 0.612 38.611 38.000 -0.003 0.000 1.387 1013 I HN -0.122 nan 8.210 nan 0.000 0.478 1014 P HA -0.028 nan 4.420 nan 0.000 0.257 1014 P C -0.618 176.676 177.300 -0.010 0.000 1.189 1014 P CA -0.247 62.854 63.100 0.002 0.000 0.780 1014 P CB 0.156 31.856 31.700 0.000 0.000 0.772 1015 K N 4.800 125.192 120.400 -0.014 0.000 2.237 1015 K HA 0.066 4.386 4.320 -0.000 0.000 0.283 1015 K C -0.032 176.547 176.600 -0.035 0.000 1.080 1015 K CA 0.134 56.408 56.287 -0.022 0.000 0.965 1015 K CB -0.271 32.217 32.500 -0.019 0.000 1.098 1015 K HN 0.235 nan 8.250 nan 0.000 0.434 1016 K N 3.666 124.043 120.400 -0.039 0.000 2.276 1016 K HA 0.246 4.566 4.320 -0.000 0.000 0.259 1016 K C -0.004 176.551 176.600 -0.074 0.000 1.001 1016 K CA -0.100 56.154 56.287 -0.056 0.000 0.927 1016 K CB 0.631 33.098 32.500 -0.054 0.000 0.969 1016 K HN 0.508 nan 8.250 nan 0.000 0.490 1017 I N 1.151 121.658 120.570 -0.105 0.000 2.647 1017 I HA 0.170 4.340 4.170 -0.000 0.000 0.295 1017 I C -0.660 175.334 176.117 -0.204 0.000 1.078 1017 I CA -1.281 59.938 61.300 -0.136 0.000 1.048 1017 I CB 2.281 40.202 38.000 -0.132 0.000 1.239 1017 I HN 0.194 nan 8.210 nan 0.000 0.421 1018 V N 6.089 125.879 119.914 -0.206 0.000 2.461 1018 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 1018 V C -0.011 175.875 176.094 -0.348 0.000 1.047 1018 V CA -0.509 61.635 62.300 -0.261 0.000 0.955 1018 V CB 1.395 33.110 31.823 -0.180 0.000 0.988 1018 V HN 0.371 nan 8.190 nan 0.000 0.471 1019 V N 6.086 125.669 119.914 -0.551 0.000 2.334 1019 V HA 0.339 4.459 4.120 -0.000 0.000 0.281 1019 V C 0.205 176.021 176.094 -0.464 0.000 1.016 1019 V CA -0.919 61.018 62.300 -0.605 0.000 0.832 1019 V CB 1.220 32.431 31.823 -1.020 0.000 0.999 1019 V HN 0.801 nan 8.190 nan 0.000 0.439 1020 K N 3.909 124.135 120.400 -0.289 0.000 2.258 1020 K HA 0.588 4.908 4.320 -0.000 0.000 0.284 1020 K C -0.759 175.714 176.600 -0.212 0.000 1.051 1020 K CA -0.409 55.751 56.287 -0.212 0.000 0.923 1020 K CB 1.779 34.169 32.500 -0.185 0.000 1.046 1020 K HN 0.453 nan 8.250 nan 0.000 0.474 1021 V N 2.035 121.866 119.914 -0.138 0.000 2.483 1021 V HA 0.263 4.382 4.120 -0.000 0.000 0.295 1021 V C -0.267 175.709 176.094 -0.196 0.000 1.035 1021 V CA -0.722 61.503 62.300 -0.124 0.000 0.896 1021 V CB 1.793 33.647 31.823 0.051 0.000 0.986 1021 V HN 0.714 nan 8.190 nan 0.000 0.447 1022 S N 5.114 120.631 115.700 -0.304 0.000 2.733 1022 S HA 0.582 5.052 4.470 -0.000 0.000 0.307 1022 S C -0.464 174.066 174.600 -0.117 0.000 1.127 1022 S CA -0.311 57.723 58.200 -0.277 0.000 1.097 1022 S CB 0.709 63.580 63.200 -0.548 0.000 1.003 1022 S HN 0.550 nan 8.310 nan 0.000 0.477 1023 I N 3.077 123.636 120.570 -0.019 0.000 2.287 1023 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 1023 I C -0.429 175.713 176.117 0.042 0.000 1.069 1023 I CA -0.197 61.140 61.300 0.062 0.000 1.237 1023 I CB 0.483 38.550 38.000 0.112 0.000 1.418 1023 I HN 0.540 nan 8.210 nan 0.000 0.481 1024 D N 5.178 125.608 120.400 0.051 0.000 2.947 1024 D HA -0.163 4.477 4.640 -0.000 0.000 0.224 1024 D C 0.988 177.307 176.300 0.030 0.000 1.132 1024 D CA 1.489 55.514 54.000 0.040 0.000 0.801 1024 D CB -1.153 39.664 40.800 0.027 0.000 1.097 1024 D HN 1.028 nan 8.370 nan 0.000 0.431 1025 G N -0.495 108.323 108.800 0.031 0.000 2.420 1025 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.221 1025 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.221 1025 G C 0.491 175.387 174.900 -0.006 0.000 1.117 1025 G CA 0.083 45.199 45.100 0.026 0.000 0.657 1025 G HN 0.864 nan 8.290 nan 0.000 0.512 1026 I N -0.176 120.388 120.570 -0.010 0.000 2.474 1026 I HA 0.595 4.765 4.170 -0.000 0.000 0.287 1026 I C 0.568 176.659 176.117 -0.042 0.000 1.048 1026 I CA -0.485 60.803 61.300 -0.020 0.000 1.383 1026 I CB 1.354 39.349 38.000 -0.008 0.000 1.412 1026 I HN 0.193 nan 8.210 nan 0.000 0.531 1027 Q N 4.422 124.190 119.800 -0.054 0.000 3.004 1027 Q HA 0.125 4.465 4.340 -0.000 0.000 0.256 1027 Q C 0.579 176.556 176.000 -0.037 0.000 1.387 1027 Q CA -0.211 55.548 55.803 -0.073 0.000 0.962 1027 Q CB 0.406 29.095 28.738 -0.082 0.000 1.676 1027 Q HN 0.960 nan 8.270 nan 0.000 0.568 1028 S N 1.849 117.538 115.700 -0.018 0.000 2.387 1028 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 1028 S C 0.446 175.059 174.600 0.021 0.000 1.035 1028 S CA 1.495 59.701 58.200 0.009 0.000 1.014 1028 S CB -0.279 62.939 63.200 0.030 0.000 0.836 1028 S HN 0.653 nan 8.310 nan 0.000 0.466 1029 L N -4.107 117.132 121.223 0.027 0.000 3.041 1029 L HA 0.777 5.116 4.340 -0.000 0.000 0.278 1029 L C -1.291 175.619 176.870 0.067 0.000 1.051 1029 L CA -0.827 54.047 54.840 0.057 0.000 0.957 1029 L CB 1.494 43.613 42.059 0.100 0.000 1.538 1029 L HN -0.226 nan 8.230 nan 0.000 0.393 1030 S N -0.169 115.591 115.700 0.100 0.000 2.537 1030 S HA 0.931 5.401 4.470 -0.000 0.000 0.270 1030 S C -1.258 173.431 174.600 0.149 0.000 1.142 1030 S CA -0.361 57.868 58.200 0.049 0.000 0.870 1030 S CB 1.654 64.821 63.200 -0.055 0.000 1.112 1030 S HN 1.071 nan 8.310 nan 0.000 0.466 1031 F N -0.835 119.046 119.950 -0.116 0.000 2.754 1031 F HA 0.880 5.407 4.527 -0.000 0.000 0.320 1031 F C -1.480 174.174 175.800 -0.243 0.000 1.156 1031 F CA -1.066 56.810 58.000 -0.206 0.000 0.950 1031 F CB 0.540 39.300 39.000 -0.401 0.000 1.388 1031 F HN 0.310 nan 8.300 nan 0.000 0.485 1032 D N 1.155 121.477 120.400 -0.131 0.000 2.350 1032 D HA 0.733 5.373 4.640 -0.000 0.000 0.238 1032 D C -0.562 175.660 176.300 -0.129 0.000 0.989 1032 D CA -0.123 53.767 54.000 -0.184 0.000 0.921 1032 D CB 2.447 43.186 40.800 -0.102 0.000 1.297 1032 D HN 0.845 nan 8.370 nan 0.000 0.490 1033 I N -3.198 117.294 120.570 -0.130 0.000 3.006 1033 I HA 0.569 4.739 4.170 -0.000 0.000 0.306 1033 I C -0.677 175.405 176.117 -0.059 0.000 1.250 1033 I CA -0.947 60.312 61.300 -0.068 0.000 0.996 1033 I CB 2.620 40.591 38.000 -0.048 0.000 1.261 1033 I HN 0.113 nan 8.210 nan 0.000 0.442 1034 E N 0.957 121.136 120.200 -0.035 0.000 2.390 1034 E HA 0.769 5.119 4.350 -0.000 0.000 0.249 1034 E C -0.812 175.756 176.600 -0.053 0.000 0.981 1034 E CA -0.901 55.476 56.400 -0.039 0.000 0.860 1034 E CB 2.083 31.767 29.700 -0.026 0.000 1.278 1034 E HN 0.732 nan 8.360 nan 0.000 0.416 1035 T N -1.099 113.419 114.554 -0.060 0.000 2.717 1035 T HA 0.177 4.527 4.350 -0.000 0.000 0.315 1035 T C -1.098 173.557 174.700 -0.075 0.000 1.746 1035 T CA -0.580 61.463 62.100 -0.095 0.000 1.001 1035 T CB 0.710 69.529 68.868 -0.082 0.000 1.673 1035 T HN 0.501 nan 8.240 nan 0.000 0.498 1036 N N 0.247 118.877 118.700 -0.117 0.000 2.360 1036 N HA 0.163 4.903 4.740 -0.000 0.000 0.211 1036 N C -0.365 175.113 175.510 -0.053 0.000 1.147 1036 N CA -0.037 52.974 53.050 -0.065 0.000 0.866 1036 N CB 0.482 38.827 38.487 -0.237 0.000 1.206 1036 N HN 0.491 nan 8.380 nan 0.000 0.478 1037 K N 1.929 122.254 120.400 -0.125 0.000 2.379 1037 K HA 0.185 4.505 4.320 -0.000 0.000 0.284 1037 K C 0.820 177.405 176.600 -0.025 0.000 1.044 1037 K CA 0.034 56.270 56.287 -0.085 0.000 0.974 1037 K CB 1.495 33.932 32.500 -0.105 0.000 0.962 1037 K HN 0.025 nan 8.250 nan 0.000 0.474 1038 K N 1.495 121.893 120.400 -0.002 0.000 2.097 1038 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 1038 K C 0.441 177.051 176.600 0.016 0.000 1.049 1038 K CA 1.024 57.317 56.287 0.010 0.000 0.933 1038 K CB 0.109 32.618 32.500 0.015 0.000 0.717 1038 K HN 0.443 nan 8.250 nan 0.000 0.442 1039 M N 1.813 121.424 119.600 0.018 0.000 2.072 1039 M HA 0.193 4.673 4.480 -0.000 0.000 0.331 1039 M C -0.475 175.845 176.300 0.033 0.000 1.004 1039 M CA -0.870 54.453 55.300 0.037 0.000 0.952 1039 M CB 1.088 33.716 32.600 0.047 0.000 1.511 1039 M HN -0.160 nan 8.290 nan 0.000 0.422 1040 V N 1.167 121.110 119.914 0.048 0.000 2.850 1040 V HA 0.851 4.971 4.120 -0.000 0.000 0.315 1040 V C 0.378 176.521 176.094 0.081 0.000 1.064 1040 V CA -0.762 61.565 62.300 0.044 0.000 0.979 1040 V CB 1.441 33.287 31.823 0.038 0.000 1.039 1040 V HN 0.891 nan 8.190 nan 0.000 0.452 1041 T N 0.970 115.565 114.554 0.067 0.000 2.884 1041 T HA 0.534 4.884 4.350 -0.000 0.000 0.298 1041 T C 1.316 176.079 174.700 0.106 0.000 0.998 1041 T CA 0.186 62.325 62.100 0.065 0.000 1.124 1041 T CB 1.164 70.054 68.868 0.037 0.000 0.931 1041 T HN 1.600 nan 8.240 nan 0.000 0.531 1042 A N 2.503 125.373 122.820 0.084 0.000 1.892 1042 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 1042 A C 2.358 180.034 177.584 0.153 0.000 1.188 1042 A CA 2.161 54.243 52.037 0.076 0.000 0.631 1042 A CB -1.214 17.751 19.000 -0.058 0.000 0.822 1042 A HN 1.010 nan 8.150 nan 0.000 0.447 1043 Q N -0.587 119.164 119.800 -0.082 0.000 1.900 1043 Q HA -0.325 4.015 4.340 -0.000 0.000 0.219 1043 Q C 2.025 178.023 176.000 -0.003 0.000 1.012 1043 Q CA 2.537 58.058 55.803 -0.470 0.000 0.876 1043 Q CB -0.349 27.893 28.738 -0.826 0.000 0.952 1043 Q HN 0.767 nan 8.270 nan 0.000 0.419 1044 E N -0.306 119.982 120.200 0.147 0.000 2.239 1044 E HA -0.321 4.029 4.350 -0.000 0.000 0.240 1044 E C 1.968 178.813 176.600 0.409 0.000 1.079 1044 E CA 2.567 59.232 56.400 0.443 0.000 0.991 1044 E CB -0.561 29.274 29.700 0.226 0.000 0.863 1044 E HN 0.476 nan 8.360 nan 0.000 0.491 1045 L N 0.444 121.862 121.223 0.325 0.000 1.963 1045 L HA -0.287 4.053 4.340 -0.000 0.000 0.220 1045 L C 2.683 179.779 176.870 0.376 0.000 1.076 1045 L CA 1.845 56.871 54.840 0.310 0.000 0.772 1045 L CB -1.062 41.208 42.059 0.352 0.000 0.892 1045 L HN 0.378 nan 8.230 nan 0.000 0.435 1046 D N -0.707 120.028 120.400 0.558 0.000 2.154 1046 D HA -0.302 4.338 4.640 -0.000 0.000 0.190 1046 D C 1.922 178.523 176.300 0.501 0.000 1.003 1046 D CA 1.868 56.239 54.000 0.618 0.000 0.849 1046 D CB -0.277 41.018 40.800 0.826 0.000 0.942 1046 D HN 0.339 nan 8.370 nan 0.000 0.446 1047 Y N 1.472 121.987 120.300 0.357 0.000 2.026 1047 Y HA -0.263 4.287 4.550 -0.000 0.000 0.253 1047 Y C 2.384 178.437 175.900 0.255 0.000 1.098 1047 Y CA 2.544 60.821 58.100 0.295 0.000 1.074 1047 Y CB -0.791 37.733 38.460 0.105 0.000 0.971 1047 Y HN -0.079 nan 8.280 nan 0.000 0.482 1048 K N -0.559 119.899 120.400 0.096 0.000 2.184 1048 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 1048 K C 1.941 178.564 176.600 0.039 0.000 1.048 1048 K CA 2.202 58.485 56.287 -0.007 0.000 0.931 1048 K CB -0.772 31.831 32.500 0.172 0.000 0.718 1048 K HN 0.312 nan 8.250 nan 0.000 0.465 1049 V N 0.954 120.954 119.914 0.144 0.000 2.244 1049 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 1049 V C 2.316 178.495 176.094 0.141 0.000 1.042 1049 V CA 1.677 64.124 62.300 0.245 0.000 1.006 1049 V CB -0.470 31.493 31.823 0.234 0.000 0.641 1049 V HN 0.303 nan 8.190 nan 0.000 0.446 1050 R N 0.255 120.743 120.500 -0.019 0.000 2.082 1050 R HA -0.236 4.104 4.340 -0.000 0.000 0.234 1050 R C 2.388 178.510 176.300 -0.297 0.000 1.136 1050 R CA 1.857 57.776 56.100 -0.303 0.000 0.935 1050 R CB -0.598 29.434 30.300 -0.446 0.000 0.842 1050 R HN 0.319 nan 8.270 nan 0.000 0.430 1051 K N 0.643 120.856 120.400 -0.312 0.000 2.090 1051 K HA -0.291 4.029 4.320 -0.000 0.000 0.218 1051 K C 1.872 178.334 176.600 -0.230 0.000 1.055 1051 K CA 2.002 58.072 56.287 -0.360 0.000 0.941 1051 K CB -0.911 31.204 32.500 -0.643 0.000 0.722 1051 K HN 0.235 nan 8.250 nan 0.000 0.458 1052 Y N 1.248 121.364 120.300 -0.307 0.000 2.036 1052 Y HA -0.261 4.289 4.550 -0.000 0.000 0.273 1052 Y C 2.339 177.996 175.900 -0.405 0.000 1.135 1052 Y CA 3.286 61.176 58.100 -0.349 0.000 1.106 1052 Y CB -1.165 37.023 38.460 -0.453 0.000 0.976 1052 Y HN 0.387 nan 8.280 nan 0.000 0.483 1053 T N -1.203 113.153 114.554 -0.330 0.000 3.052 1053 T HA -0.180 4.170 4.350 -0.000 0.000 0.270 1053 T C 1.731 176.206 174.700 -0.375 0.000 1.147 1053 T CA 1.700 63.562 62.100 -0.395 0.000 1.089 1053 T CB -0.850 67.863 68.868 -0.259 0.000 0.875 1053 T HN 0.501 nan 8.240 nan 0.000 0.541 1054 I N 0.507 120.861 120.570 -0.360 0.000 3.035 1054 I HA 0.060 4.230 4.170 -0.000 0.000 0.271 1054 I C 1.940 177.952 176.117 -0.175 0.000 1.190 1054 I CA 0.641 61.780 61.300 -0.268 0.000 1.472 1054 I CB -0.010 37.819 38.000 -0.285 0.000 1.116 1054 I HN 0.149 nan 8.210 nan 0.000 0.443 1055 D N 0.536 120.784 120.400 -0.253 0.000 2.301 1055 D HA 0.006 4.646 4.640 -0.000 0.000 0.206 1055 D C 1.452 177.590 176.300 -0.269 0.000 0.979 1055 D CA 0.694 54.568 54.000 -0.210 0.000 0.874 1055 D CB 0.138 40.816 40.800 -0.204 0.000 0.968 1055 D HN 0.311 nan 8.370 nan 0.000 0.510 1056 N N 0.109 118.545 118.700 -0.440 0.000 2.348 1056 N HA 0.017 4.757 4.740 -0.000 0.000 0.183 1056 N C 0.877 176.220 175.510 -0.278 0.000 1.094 1056 N CA 0.323 53.110 53.050 -0.439 0.000 0.885 1056 N CB 0.870 38.878 38.487 -0.797 0.000 1.065 1056 N HN -0.053 nan 8.380 nan 0.000 0.472 1057 K N 1.128 121.386 120.400 -0.237 0.000 2.536 1057 K HA 0.162 4.482 4.320 -0.000 0.000 0.203 1057 K C -0.498 176.139 176.600 0.062 0.000 1.063 1057 K CA -0.160 56.090 56.287 -0.061 0.000 1.063 1057 K CB 0.849 33.315 32.500 -0.056 0.000 0.843 1057 K HN -0.086 nan 8.250 nan 0.000 0.521 1058 Q N 0.476 120.275 119.800 -0.001 0.000 2.437 1058 Q HA -0.210 4.130 4.340 -0.000 0.000 0.354 1058 Q C 0.835 176.933 176.000 0.163 0.000 1.402 1058 Q CA 0.227 56.076 55.803 0.077 0.000 1.020 1058 Q CB -1.983 26.814 28.738 0.100 0.000 1.220 1058 Q HN 0.239 nan 8.270 nan 0.000 0.368 1059 L N -0.215 120.997 121.223 -0.019 0.000 1.973 1059 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 1059 L C 0.367 177.398 176.870 0.268 0.000 1.073 1059 L CA 1.853 56.642 54.840 -0.086 0.000 0.746 1059 L CB 0.061 41.770 42.059 -0.584 0.000 0.891 1059 L HN 0.543 nan 8.230 nan 0.000 0.433 1060 Y N -0.887 119.447 120.300 0.056 0.000 2.446 1060 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 1060 Y C 0.153 176.187 175.900 0.223 0.000 1.055 1060 Y CA -0.894 57.298 58.100 0.153 0.000 1.101 1060 Y CB 1.545 40.115 38.460 0.183 0.000 1.221 1060 Y HN 0.112 nan 8.280 nan 0.000 0.460 1061 T N -1.564 113.092 114.554 0.170 0.000 2.883 1061 T HA 0.171 4.521 4.350 -0.000 0.000 0.301 1061 T C -0.648 173.669 174.700 -0.637 0.000 1.158 1061 T CA -1.220 60.694 62.100 -0.310 0.000 1.007 1061 T CB 1.632 70.438 68.868 -0.104 0.000 1.186 1061 T HN 0.586 nan 8.240 nan 0.000 0.499 1062 N N 1.129 119.235 118.700 -0.990 0.000 2.814 1062 N HA 0.388 5.128 4.740 -0.000 0.000 0.304 1062 N C 0.534 175.951 175.510 -0.155 0.000 1.211 1062 N CA 1.323 54.085 53.050 -0.480 0.000 1.158 1062 N CB -0.985 37.324 38.487 -0.297 0.000 1.458 1062 N HN 1.167 nan 8.380 nan 0.000 0.519 1063 G N 2.151 110.907 108.800 -0.074 0.000 2.332 1063 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.265 1063 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.265 1063 G C -3.148 171.771 174.900 0.032 0.000 1.329 1063 G CA -0.952 44.145 45.100 -0.005 0.000 0.949 1063 G HN 0.281 nan 8.290 nan 0.000 0.476 1064 P HA 0.359 nan 4.420 nan 0.000 0.266 1064 P C -0.104 177.268 177.300 0.119 0.000 1.193 1064 P CA 0.375 63.521 63.100 0.077 0.000 0.770 1064 P CB 1.071 32.801 31.700 0.049 0.000 0.836 1065 S N 1.384 117.201 115.700 0.195 0.000 2.617 1065 S HA 0.213 4.683 4.470 -0.000 0.000 0.283 1065 S C 1.068 175.810 174.600 0.237 0.000 1.189 1065 S CA -0.657 57.729 58.200 0.309 0.000 1.036 1065 S CB 0.578 64.118 63.200 0.567 0.000 1.014 1065 S HN 0.407 nan 8.310 nan 0.000 0.522 1066 K N 1.680 122.247 120.400 0.279 0.000 2.432 1066 K HA 0.046 4.366 4.320 -0.000 0.000 0.196 1066 K C -0.831 175.646 176.600 -0.207 0.000 1.038 1066 K CA 0.738 57.029 56.287 0.006 0.000 0.986 1066 K CB 0.032 32.485 32.500 -0.078 0.000 0.782 1066 K HN 0.647 nan 8.250 nan 0.000 0.485 1067 Y N 0.022 120.418 120.300 0.161 0.000 2.393 1067 Y HA 0.184 4.734 4.550 -0.000 0.000 0.341 1067 Y C 0.829 176.721 175.900 -0.014 0.000 0.988 1067 Y CA -1.193 56.983 58.100 0.126 0.000 1.078 1067 Y CB 1.833 40.439 38.460 0.243 0.000 1.203 1067 Y HN -0.101 nan 8.280 nan 0.000 0.453 1068 E N 1.409 121.620 120.200 0.018 0.000 2.051 1068 E HA -0.032 4.318 4.350 -0.000 0.000 0.189 1068 E C 0.109 176.499 176.600 -0.350 0.000 0.979 1068 E CA 1.266 57.577 56.400 -0.149 0.000 0.803 1068 E CB 0.223 29.879 29.700 -0.073 0.000 0.761 1068 E HN 0.674 nan 8.360 nan 0.000 0.451 1069 T N -2.339 112.138 114.554 -0.128 0.000 2.893 1069 T HA 0.786 5.135 4.350 -0.000 0.000 0.293 1069 T C -0.131 174.692 174.700 0.204 0.000 1.027 1069 T CA -0.475 61.587 62.100 -0.064 0.000 0.988 1069 T CB 1.872 70.760 68.868 0.033 0.000 1.043 1069 T HN 0.146 nan 8.240 nan 0.000 0.461 1070 G N 1.854 110.905 108.800 0.418 0.000 2.766 1070 G HA2 0.613 4.573 3.960 -0.000 0.000 0.297 1070 G HA3 0.613 4.573 3.960 -0.000 0.000 0.297 1070 G C -1.784 173.167 174.900 0.084 0.000 1.431 1070 G CA -0.960 44.353 45.100 0.355 0.000 1.042 1070 G HN 1.183 nan 8.290 nan 0.000 0.542 1071 Y N 0.601 120.653 120.300 -0.413 0.000 2.534 1071 Y HA 0.796 5.346 4.550 -0.000 0.000 0.345 1071 Y C -1.231 174.292 175.900 -0.628 0.000 1.031 1071 Y CA -1.945 55.852 58.100 -0.506 0.000 1.022 1071 Y CB 1.594 39.996 38.460 -0.096 0.000 1.292 1071 Y HN 0.638 nan 8.280 nan 0.000 0.459 1072 I N 4.093 124.533 120.570 -0.216 0.000 2.392 1072 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 1072 I C -0.982 175.391 176.117 0.427 0.000 0.985 1072 I CA -0.843 60.518 61.300 0.102 0.000 1.221 1072 I CB 1.136 39.417 38.000 0.467 0.000 1.366 1072 I HN 0.861 nan 8.210 nan 0.000 0.467 1073 K N 6.743 127.335 120.400 0.320 0.000 2.270 1073 K HA 0.473 4.793 4.320 -0.000 0.000 0.255 1073 K C -1.846 174.818 176.600 0.108 0.000 0.936 1073 K CA -0.521 55.967 56.287 0.336 0.000 0.809 1073 K CB 1.308 33.985 32.500 0.295 0.000 1.131 1073 K HN 0.394 nan 8.250 nan 0.000 0.427 1074 F N 3.806 123.648 119.950 -0.180 0.000 2.492 1074 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 1074 F C 0.146 175.690 175.800 -0.426 0.000 1.079 1074 F CA -0.861 56.927 58.000 -0.353 0.000 0.967 1074 F CB 1.452 40.089 39.000 -0.606 0.000 1.169 1074 F HN 0.267 nan 8.300 nan 0.000 0.472 1075 I N 4.272 124.756 120.570 -0.144 0.000 2.563 1075 I HA 0.259 4.429 4.170 -0.000 0.000 0.276 1075 I C -2.720 173.341 176.117 -0.093 0.000 1.074 1075 I CA -1.840 59.383 61.300 -0.129 0.000 1.124 1075 I CB 1.522 39.474 38.000 -0.080 0.000 1.225 1075 I HN 0.242 nan 8.210 nan 0.000 0.482 1076 P HA 0.090 nan 4.420 nan 0.000 0.276 1076 P C 0.697 177.982 177.300 -0.024 0.000 1.235 1076 P CA -0.525 62.553 63.100 -0.037 0.000 0.772 1076 P CB 0.908 32.595 31.700 -0.023 0.000 0.871 1077 K N 3.726 124.119 120.400 -0.012 0.000 2.293 1077 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 1077 K C 0.487 177.086 176.600 -0.002 0.000 1.045 1077 K CA 2.451 58.732 56.287 -0.009 0.000 0.933 1077 K CB -0.258 32.239 32.500 -0.005 0.000 0.736 1077 K HN 0.611 nan 8.250 nan 0.000 0.463 1078 N N -1.605 117.098 118.700 0.005 0.000 2.218 1078 N HA 0.032 4.772 4.740 -0.000 0.000 0.224 1078 N C 0.493 176.013 175.510 0.017 0.000 1.248 1078 N CA -0.415 52.642 53.050 0.011 0.000 0.875 1078 N CB 0.129 38.625 38.487 0.016 0.000 1.165 1078 N HN -0.159 nan 8.380 nan 0.000 0.485 1079 K N 0.875 121.288 120.400 0.021 0.000 2.488 1079 K HA 0.333 4.653 4.320 -0.000 0.000 0.255 1079 K C -0.297 176.318 176.600 0.024 0.000 1.036 1079 K CA -0.466 55.843 56.287 0.037 0.000 0.990 1079 K CB 0.420 32.960 32.500 0.068 0.000 1.304 1079 K HN 0.181 nan 8.250 nan 0.000 0.505 1080 E N -0.185 120.046 120.200 0.051 0.000 2.345 1080 E HA 0.205 4.555 4.350 -0.000 0.000 0.259 1080 E C -0.628 175.968 176.600 -0.008 0.000 1.117 1080 E CA -0.561 55.867 56.400 0.047 0.000 0.913 1080 E CB 0.968 30.724 29.700 0.093 0.000 1.057 1080 E HN 0.603 nan 8.360 nan 0.000 0.432 1081 S N 0.864 116.556 115.700 -0.012 0.000 2.616 1081 S HA 0.637 5.107 4.470 -0.000 0.000 0.277 1081 S C -0.517 174.107 174.600 0.040 0.000 1.234 1081 S CA -0.781 57.360 58.200 -0.099 0.000 1.028 1081 S CB 0.347 63.532 63.200 -0.024 0.000 0.988 1081 S HN 0.463 nan 8.310 nan 0.000 0.522 1082 F N -1.954 118.057 119.950 0.100 0.000 2.711 1082 F HA 0.895 5.422 4.527 -0.000 0.000 0.313 1082 F C -1.476 174.356 175.800 0.054 0.000 1.141 1082 F CA -1.730 56.282 58.000 0.020 0.000 0.941 1082 F CB 0.702 39.611 39.000 -0.152 0.000 1.349 1082 F HN 0.849 nan 8.300 nan 0.000 0.464 1083 W N -0.175 121.217 121.300 0.153 0.000 3.075 1083 W HA 0.765 5.425 4.660 -0.000 0.000 0.334 1083 W C -2.741 173.827 176.519 0.082 0.000 1.243 1083 W CA -2.274 55.078 57.345 0.012 0.000 1.170 1083 W CB 0.996 30.449 29.460 -0.012 0.000 1.452 1083 W HN 0.647 nan 8.180 nan 0.000 0.572 1084 F N 1.527 121.721 119.950 0.407 0.000 2.518 1084 F HA 0.145 4.672 4.527 -0.000 0.000 0.323 1084 F C 0.359 176.393 175.800 0.390 0.000 1.129 1084 F CA -1.008 57.119 58.000 0.211 0.000 0.920 1084 F CB 2.038 41.179 39.000 0.235 0.000 1.160 1084 F HN 0.120 nan 8.300 nan 0.000 0.440 1085 D N 3.992 124.702 120.400 0.517 0.000 2.338 1085 D HA 0.072 4.712 4.640 -0.000 0.000 0.255 1085 D C 0.933 177.553 176.300 0.533 0.000 1.237 1085 D CA 0.131 54.407 54.000 0.459 0.000 0.883 1085 D CB 0.539 41.442 40.800 0.172 0.000 1.087 1085 D HN 0.552 nan 8.370 nan 0.000 0.485 1086 F N 2.596 122.778 119.950 0.387 0.000 2.411 1086 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 1086 F C 0.490 176.065 175.800 -0.375 0.000 1.077 1086 F CA 0.369 58.423 58.000 0.090 0.000 1.439 1086 F CB 0.099 39.105 39.000 0.010 0.000 1.085 1086 F HN 0.235 nan 8.300 nan 0.000 0.564 1087 F N -0.416 119.648 119.950 0.190 0.000 2.551 1087 F HA 0.400 4.927 4.527 -0.000 0.000 0.316 1087 F C -2.152 173.523 175.800 -0.208 0.000 1.089 1087 F CA -3.330 54.606 58.000 -0.107 0.000 0.915 1087 F CB 0.961 39.977 39.000 0.027 0.000 1.186 1087 F HN -0.386 nan 8.300 nan 0.000 0.456 1088 P HA 0.143 nan 4.420 nan 0.000 0.279 1088 P C -0.742 176.749 177.300 0.319 0.000 1.282 1088 P CA -0.355 62.571 63.100 -0.290 0.000 0.788 1088 P CB 0.955 31.962 31.700 -1.155 0.000 1.139 1089 E N 0.254 120.613 120.200 0.264 0.000 2.408 1089 E HA 0.028 4.378 4.350 -0.000 0.000 0.259 1089 E C -1.601 175.100 176.600 0.168 0.000 1.110 1089 E CA -1.316 55.111 56.400 0.045 0.000 0.929 1089 E CB -0.456 29.266 29.700 0.037 0.000 0.971 1089 E HN 0.329 nan 8.360 nan 0.000 0.438 1090 P HA -0.207 nan 4.420 nan 0.000 0.217 1090 P C -0.524 176.876 177.300 0.167 0.000 1.158 1090 P CA 1.548 64.719 63.100 0.119 0.000 0.887 1090 P CB 0.248 31.974 31.700 0.043 0.000 0.792 1091 E N -0.956 119.310 120.200 0.110 0.000 2.145 1091 E HA 0.411 4.761 4.350 -0.000 0.000 0.262 1091 E C -0.559 176.075 176.600 0.056 0.000 0.883 1091 E CA -0.649 55.757 56.400 0.011 0.000 0.748 1091 E CB 0.800 30.482 29.700 -0.031 0.000 1.140 1091 E HN 0.094 nan 8.360 nan 0.000 0.417 1092 F N -0.385 119.560 119.950 -0.008 0.000 2.824 1092 F HA 0.738 5.265 4.527 -0.000 0.000 0.330 1092 F C -0.689 175.116 175.800 0.007 0.000 1.175 1092 F CA -0.945 57.055 58.000 0.001 0.000 0.974 1092 F CB 1.245 40.233 39.000 -0.020 0.000 1.430 1092 F HN 0.157 nan 8.300 nan 0.000 0.507 1093 T N -2.291 112.383 114.554 0.201 0.000 2.903 1093 T HA 0.338 4.688 4.350 -0.000 0.000 0.299 1093 T C 0.025 174.934 174.700 0.349 0.000 1.093 1093 T CA -0.667 61.521 62.100 0.146 0.000 1.002 1093 T CB 2.036 70.974 68.868 0.116 0.000 1.127 1093 T HN 0.815 nan 8.240 nan 0.000 0.488 1094 Q N 1.148 121.111 119.800 0.271 0.000 2.014 1094 Q HA -0.177 4.163 4.340 -0.000 0.000 0.207 1094 Q C 2.607 178.538 176.000 -0.115 0.000 0.993 1094 Q CA 2.341 58.242 55.803 0.164 0.000 0.850 1094 Q CB -0.511 28.324 28.738 0.161 0.000 0.916 1094 Q HN 0.962 nan 8.270 nan 0.000 0.417 1095 S N 1.327 116.860 115.700 -0.278 0.000 2.378 1095 S HA -0.299 4.170 4.470 -0.000 0.000 0.229 1095 S C 1.923 176.320 174.600 -0.337 0.000 1.052 1095 S CA 1.751 59.585 58.200 -0.611 0.000 1.084 1095 S CB -0.489 62.606 63.200 -0.175 0.000 0.950 1095 S HN 0.245 nan 8.310 nan 0.000 0.440 1096 K N 0.409 120.756 120.400 -0.089 0.000 2.057 1096 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 1096 K C 2.050 178.600 176.600 -0.084 0.000 1.049 1096 K CA 1.735 57.998 56.287 -0.039 0.000 0.931 1096 K CB -0.795 31.747 32.500 0.069 0.000 0.714 1096 K HN 0.579 nan 8.250 nan 0.000 0.440 1097 Y N 1.745 121.934 120.300 -0.186 0.000 2.163 1097 Y HA -0.040 4.510 4.550 -0.000 0.000 0.288 1097 Y C 1.845 177.469 175.900 -0.460 0.000 1.136 1097 Y CA 1.273 59.220 58.100 -0.254 0.000 1.147 1097 Y CB -0.405 37.917 38.460 -0.230 0.000 0.987 1097 Y HN -0.016 nan 8.280 nan 0.000 0.509 1098 L N 0.468 121.320 121.223 -0.618 0.000 2.740 1098 L HA -0.206 4.134 4.340 -0.000 0.000 0.242 1098 L C 1.740 177.851 176.870 -1.265 0.000 1.175 1098 L CA 0.710 54.974 54.840 -0.961 0.000 0.859 1098 L CB -0.657 40.901 42.059 -0.836 0.000 0.992 1098 L HN 0.386 nan 8.230 nan 0.000 0.454 1099 M N -0.233 118.775 119.600 -0.986 0.000 2.618 1099 M HA -0.012 4.468 4.480 -0.000 0.000 0.240 1099 M C 1.993 177.951 176.300 -0.570 0.000 1.123 1099 M CA 0.753 55.633 55.300 -0.701 0.000 1.060 1099 M CB -0.020 32.387 32.600 -0.322 0.000 1.535 1099 M HN 0.371 nan 8.290 nan 0.000 0.507 1100 I N -2.992 117.058 120.570 -0.866 0.000 3.176 1100 I HA -0.171 3.999 4.170 -0.000 0.000 0.275 1100 I C 0.949 176.574 176.117 -0.821 0.000 1.298 1100 I CA 1.373 62.086 61.300 -0.978 0.000 1.445 1100 I CB -0.530 36.627 38.000 -1.404 0.000 1.075 1100 I HN 0.259 nan 8.210 nan 0.000 0.482 1101 Y N 0.774 120.758 120.300 -0.527 0.000 2.467 1101 Y HA 0.228 4.778 4.550 -0.000 0.000 0.250 1101 Y C 2.339 178.153 175.900 -0.143 0.000 1.155 1101 Y CA -0.531 57.376 58.100 -0.322 0.000 1.249 1101 Y CB 0.309 38.625 38.460 -0.239 0.000 1.146 1101 Y HN 0.072 nan 8.280 nan 0.000 0.524 1102 K N 1.441 121.858 120.400 0.028 0.000 2.057 1102 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 1102 K C 1.428 178.040 176.600 0.020 0.000 1.049 1102 K CA 2.056 58.413 56.287 0.117 0.000 0.931 1102 K CB -0.128 32.470 32.500 0.163 0.000 0.714 1102 K HN 0.362 nan 8.250 nan 0.000 0.440 1103 D N 0.372 120.746 120.400 -0.042 0.000 2.354 1103 D HA -0.239 4.401 4.640 -0.000 0.000 0.216 1103 D C 0.202 176.480 176.300 -0.038 0.000 0.970 1103 D CA 0.953 54.922 54.000 -0.051 0.000 0.905 1103 D CB -0.898 39.845 40.800 -0.096 0.000 0.903 1103 D HN 0.353 nan 8.370 nan 0.000 0.508 1104 N N -0.101 118.581 118.700 -0.029 0.000 2.725 1104 N HA -0.268 4.471 4.740 -0.000 0.000 0.251 1104 N C -0.891 174.607 175.510 -0.019 0.000 1.031 1104 N CA 0.871 53.901 53.050 -0.034 0.000 0.720 1104 N CB -1.064 37.377 38.487 -0.077 0.000 0.930 1104 N HN 0.420 nan 8.380 nan 0.000 0.543 1105 E N -0.086 120.093 120.200 -0.035 0.000 2.413 1105 E HA 0.299 4.649 4.350 -0.000 0.000 0.263 1105 E C -0.544 176.078 176.600 0.036 0.000 1.015 1105 E CA 0.491 56.874 56.400 -0.028 0.000 0.916 1105 E CB 0.605 30.211 29.700 -0.158 0.000 0.947 1105 E HN 0.286 nan 8.360 nan 0.000 0.440 1106 T N 4.187 118.791 114.554 0.082 0.000 2.912 1106 T HA 0.632 4.982 4.350 -0.000 0.000 0.299 1106 T C -1.381 173.399 174.700 0.134 0.000 1.052 1106 T CA -0.756 61.408 62.100 0.106 0.000 0.996 1106 T CB 0.617 69.544 68.868 0.098 0.000 1.070 1106 T HN 0.421 nan 8.240 nan 0.000 0.465 1107 L N -0.080 121.226 121.223 0.138 0.000 2.465 1107 L HA 0.779 5.119 4.340 -0.000 0.000 0.257 1107 L C -0.858 176.071 176.870 0.098 0.000 0.988 1107 L CA -1.122 53.797 54.840 0.132 0.000 0.827 1107 L CB 0.791 42.957 42.059 0.179 0.000 1.397 1107 L HN 0.472 nan 8.230 nan 0.000 0.410 1108 D N 1.164 121.607 120.400 0.072 0.000 2.417 1108 D HA 0.138 4.778 4.640 -0.000 0.000 0.250 1108 D C 1.118 177.444 176.300 0.043 0.000 1.166 1108 D CA 0.268 54.297 54.000 0.049 0.000 0.881 1108 D CB 0.947 41.768 40.800 0.035 0.000 1.164 1108 D HN 0.740 nan 8.370 nan 0.000 0.467 1109 N N 4.362 123.081 118.700 0.032 0.000 2.062 1109 N HA -0.255 4.485 4.740 -0.000 0.000 0.191 1109 N C 1.436 176.946 175.510 0.000 0.000 1.042 1109 N CA 0.936 53.996 53.050 0.017 0.000 0.845 1109 N CB -0.395 38.095 38.487 0.005 0.000 1.024 1109 N HN 0.309 nan 8.380 nan 0.000 0.424 1110 K N 0.798 121.197 120.400 -0.001 0.000 2.127 1110 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 1110 K C 1.883 178.477 176.600 -0.011 0.000 1.050 1110 K CA 2.455 58.737 56.287 -0.007 0.000 0.929 1110 K CB -0.776 31.723 32.500 -0.002 0.000 0.715 1110 K HN 0.648 nan 8.250 nan 0.000 0.457 1111 T N -3.460 111.092 114.554 -0.004 0.000 3.040 1111 T HA 0.270 4.620 4.350 -0.000 0.000 0.250 1111 T C 0.488 175.180 174.700 -0.013 0.000 1.058 1111 T CA -0.397 61.699 62.100 -0.007 0.000 0.988 1111 T CB 0.230 69.098 68.868 0.001 0.000 0.993 1111 T HN -0.041 nan 8.240 nan 0.000 0.519 1112 S N 1.455 117.149 115.700 -0.010 0.000 2.654 1112 S HA 0.576 5.046 4.470 -0.000 0.000 0.283 1112 S C -0.379 174.185 174.600 -0.059 0.000 1.180 1112 S CA -0.852 57.335 58.200 -0.020 0.000 1.021 1112 S CB 1.704 64.918 63.200 0.024 0.000 1.018 1112 S HN 0.478 nan 8.310 nan 0.000 0.532 1113 Q N 0.436 120.182 119.800 -0.089 0.000 2.445 1113 Q HA 0.688 5.028 4.340 -0.000 0.000 0.281 1113 Q C -1.166 174.710 176.000 -0.208 0.000 1.101 1113 Q CA -0.763 54.962 55.803 -0.130 0.000 0.833 1113 Q CB 1.929 30.606 28.738 -0.101 0.000 1.416 1113 Q HN 0.546 nan 8.270 nan 0.000 0.451 1114 I N 0.874 121.299 120.570 -0.243 0.000 2.571 1114 I HA 0.328 4.497 4.170 -0.000 0.000 0.289 1114 I C -1.015 174.967 176.117 -0.225 0.000 1.115 1114 I CA -0.485 60.615 61.300 -0.334 0.000 1.045 1114 I CB 2.152 39.878 38.000 -0.457 0.000 1.238 1114 I HN 0.471 nan 8.210 nan 0.000 0.424 1115 E N 5.260 125.386 120.200 -0.124 0.000 2.222 1115 E HA 0.668 5.018 4.350 -0.000 0.000 0.267 1115 E C -1.293 175.334 176.600 0.045 0.000 0.884 1115 E CA -0.827 55.559 56.400 -0.024 0.000 0.764 1115 E CB 3.490 33.315 29.700 0.208 0.000 1.169 1115 E HN 0.209 nan 8.360 nan 0.000 0.413 1116 V N 2.679 122.531 119.914 -0.103 0.000 2.815 1116 V HA 0.469 4.589 4.120 -0.000 0.000 0.314 1116 V C -1.277 174.650 176.094 -0.278 0.000 1.064 1116 V CA -0.767 61.490 62.300 -0.072 0.000 0.952 1116 V CB 1.125 32.961 31.823 0.022 0.000 1.020 1116 V HN 0.570 nan 8.190 nan 0.000 0.439 1117 Y N 3.346 123.317 120.300 -0.549 0.000 2.433 1117 Y HA 0.782 5.332 4.550 -0.000 0.000 0.337 1117 Y C -0.345 175.334 175.900 -0.367 0.000 1.026 1117 Y CA -0.783 57.009 58.100 -0.513 0.000 1.037 1117 Y CB 1.781 39.733 38.460 -0.847 0.000 1.245 1117 Y HN 0.385 nan 8.280 nan 0.000 0.443 1118 L N 1.663 122.895 121.223 0.015 0.000 2.341 1118 L HA 0.861 5.201 4.340 -0.000 0.000 0.254 1118 L C -0.706 176.277 176.870 0.189 0.000 1.040 1118 L CA -1.210 53.724 54.840 0.156 0.000 0.837 1118 L CB 2.897 45.109 42.059 0.256 0.000 1.425 1118 L HN 0.663 nan 8.230 nan 0.000 0.414 1119 T N -4.188 110.505 114.554 0.232 0.000 2.881 1119 T HA 0.265 4.615 4.350 -0.000 0.000 0.291 1119 T C 0.286 175.048 174.700 0.103 0.000 0.990 1119 T CA -0.533 61.648 62.100 0.136 0.000 0.976 1119 T CB 1.557 70.474 68.868 0.082 0.000 0.970 1119 T HN 0.535 nan 8.240 nan 0.000 0.438 1120 T N 1.464 116.031 114.554 0.023 0.000 3.035 1120 T HA 0.039 4.389 4.350 -0.000 0.000 0.268 1120 T C 1.171 175.825 174.700 -0.076 0.000 1.109 1120 T CA 0.401 62.438 62.100 -0.104 0.000 1.119 1120 T CB -0.315 68.495 68.868 -0.097 0.000 0.900 1120 T HN 0.710 nan 8.240 nan 0.000 0.503 1121 K N 0.000 120.385 120.400 -0.025 0.000 2.780 1121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1121 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1121 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 1121 K HN 0.000 nan 8.250 nan 0.000 0.543