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 3esv_1_F DATA FIRST_RESID -1 DATA SEQUENCE YKDIQMTQTT SSLSASLGDR VTVScRASQD IRNYLNWYQQ KPDGTVKFLI DATA SEQUENCE YYTSRLQPGV PSRFSGSGSG TDYSLTINNL EQEDIGTYFc QQGNTPPWTF DATA SEQUENCE GGGTKLEIKR GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXVQLQQSG PELVKPGASV KIScKDSGYA FNSSWMNWVK QRPGQGLEWI DATA SEQUENCE GRIPGDGDSN YNGKFEGKAI LTADKSSSTA YMQLTSVDSA VYFcARSGLL DATA SEQUENCE RMDYWGQGTS VTVSS 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 -1 Y HA 0.000 nan 4.550 nan 0.000 0.201 -1 Y C 0.000 175.910 175.900 0.017 0.000 1.272 -1 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 -1 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 0 K N 4.139 124.107 120.400 -0.720 0.000 2.543 0 K HA 0.634 5.588 4.320 1.056 0.000 0.255 0 K C -2.044 174.165 176.600 -0.651 0.000 0.934 0 K CA -0.160 55.835 56.287 -0.486 0.000 0.810 0 K CB 1.570 33.935 32.500 -0.224 0.000 1.315 0 K HN 0.825 nan 8.250 nan 0.000 0.433 1 D N 1.889 122.067 120.400 -0.369 0.000 2.779 1 D HA 0.310 5.584 4.640 1.056 0.000 0.331 1 D C -0.986 175.279 176.300 -0.058 0.000 1.331 1 D CA -0.529 53.342 54.000 -0.216 0.000 0.866 1 D CB 0.381 41.095 40.800 -0.143 0.000 1.409 1 D HN 0.395 nan 8.370 nan 0.000 0.486 2 I N 0.625 121.190 120.570 -0.008 0.000 2.330 2 I HA 0.229 5.032 4.170 1.056 0.000 0.289 2 I C -0.437 175.717 176.117 0.061 0.000 1.001 2 I CA -0.728 60.585 61.300 0.021 0.000 1.193 2 I CB 1.368 39.375 38.000 0.011 0.000 1.345 2 I HN 0.157 nan 8.210 nan 0.000 0.461 3 Q N 6.403 126.248 119.800 0.074 0.000 2.304 3 Q HA 0.416 5.390 4.340 1.056 0.000 0.260 3 Q C -0.684 175.367 176.000 0.086 0.000 0.965 3 Q CA 0.129 55.991 55.803 0.099 0.000 0.898 3 Q CB 0.966 29.764 28.738 0.100 0.000 1.196 3 Q HN 0.399 nan 8.270 nan 0.000 0.402 4 M N 2.039 121.699 119.600 0.101 0.000 2.364 4 M HA 0.496 5.609 4.480 1.056 0.000 0.334 4 M C -0.464 175.902 176.300 0.109 0.000 1.107 4 M CA -0.518 54.833 55.300 0.085 0.000 0.988 4 M CB 1.359 34.000 32.600 0.068 0.000 1.673 4 M HN 0.758 nan 8.290 nan 0.000 0.441 5 T N 0.444 115.058 114.554 0.099 0.000 2.912 5 T HA 0.659 5.643 4.350 1.056 0.000 0.299 5 T C -0.724 174.042 174.700 0.110 0.000 1.052 5 T CA -0.887 61.278 62.100 0.107 0.000 0.996 5 T CB 1.853 70.776 68.868 0.092 0.000 1.070 5 T HN 0.623 nan 8.240 nan 0.000 0.465 6 Q N 2.036 121.905 119.800 0.116 0.000 2.674 6 Q HA 0.259 5.233 4.340 1.056 0.000 0.249 6 Q C 1.190 177.245 176.000 0.092 0.000 1.011 6 Q CA -0.574 55.301 55.803 0.120 0.000 0.734 6 Q CB 1.248 30.068 28.738 0.136 0.000 1.201 6 Q HN 1.028 nan 8.270 nan 0.000 0.498 7 T N -2.416 112.186 114.554 0.081 0.000 2.778 7 T HA -0.129 4.855 4.350 1.056 0.000 0.269 7 T C 1.030 175.762 174.700 0.052 0.000 1.050 7 T CA 1.103 63.240 62.100 0.063 0.000 1.137 7 T CB -0.168 68.733 68.868 0.054 0.000 0.860 7 T HN 0.255 nan 8.240 nan 0.000 0.468 8 T N 2.715 117.300 114.554 0.053 0.000 2.747 8 T HA 0.416 5.399 4.350 1.056 0.000 0.301 8 T C 1.274 175.996 174.700 0.037 0.000 0.952 8 T CA 0.003 62.126 62.100 0.039 0.000 0.983 8 T CB 1.174 70.061 68.868 0.032 0.000 0.930 8 T HN 0.532 nan 8.240 nan 0.000 0.494 9 S N 1.888 117.606 115.700 0.029 0.000 2.527 9 S HA 0.128 5.231 4.470 1.056 0.000 0.222 9 S C 0.853 175.457 174.600 0.008 0.000 0.985 9 S CA -0.202 58.010 58.200 0.019 0.000 0.921 9 S CB -0.030 63.185 63.200 0.025 0.000 0.772 9 S HN 0.708 nan 8.310 nan 0.000 0.529 10 S N 0.034 115.741 115.700 0.012 0.000 2.535 10 S HA 0.705 5.808 4.470 1.056 0.000 0.272 10 S C -1.323 173.283 174.600 0.008 0.000 1.149 10 S CA -1.050 57.156 58.200 0.010 0.000 0.888 10 S CB 1.092 64.299 63.200 0.011 0.000 1.110 10 S HN 0.274 nan 8.310 nan 0.000 0.463 11 L N 1.791 123.019 121.223 0.008 0.000 2.381 11 L HA 0.772 5.745 4.340 1.056 0.000 0.268 11 L C -0.359 176.511 176.870 -0.000 0.000 0.997 11 L CA -0.693 54.146 54.840 -0.002 0.000 0.818 11 L CB 2.338 44.388 42.059 -0.015 0.000 1.310 11 L HN 0.804 nan 8.230 nan 0.000 0.416 12 S N 1.510 117.206 115.700 -0.006 0.000 2.552 12 S HA 0.892 5.996 4.470 1.056 0.000 0.314 12 S C -0.708 173.883 174.600 -0.014 0.000 1.099 12 S CA -0.226 57.971 58.200 -0.005 0.000 1.070 12 S CB 1.285 64.483 63.200 -0.003 0.000 0.998 12 S HN 0.740 nan 8.310 nan 0.000 0.474 13 A N 3.422 126.233 122.820 -0.016 0.000 2.552 13 A HA 0.905 5.859 4.320 1.056 0.000 0.288 13 A C -0.759 176.813 177.584 -0.021 0.000 1.193 13 A CA -0.721 51.301 52.037 -0.025 0.000 0.713 13 A CB 1.393 20.368 19.000 -0.041 0.000 1.305 13 A HN 0.669 nan 8.150 nan 0.000 0.424 14 S N -0.332 115.352 115.700 -0.027 0.000 2.578 14 S HA 0.614 5.718 4.470 1.056 0.000 0.301 14 S C -0.265 174.318 174.600 -0.029 0.000 1.091 14 S CA -0.586 57.600 58.200 -0.023 0.000 1.032 14 S CB 1.029 64.216 63.200 -0.022 0.000 1.064 14 S HN 0.561 nan 8.310 nan 0.000 0.508 15 L N 2.005 123.214 121.223 -0.023 0.000 2.525 15 L HA 0.287 5.260 4.340 1.056 0.000 0.278 15 L C 1.555 178.404 176.870 -0.035 0.000 1.218 15 L CA 0.853 55.678 54.840 -0.026 0.000 0.878 15 L CB -0.359 41.690 42.059 -0.016 0.000 1.127 15 L HN 1.117 nan 8.230 nan 0.000 0.492 16 G N 1.195 109.967 108.800 -0.047 0.000 2.234 16 G HA2 -0.220 4.374 3.960 1.056 0.000 0.235 16 G HA3 -0.220 4.374 3.960 1.056 0.000 0.235 16 G C 0.154 175.015 174.900 -0.065 0.000 0.997 16 G CA -0.149 44.919 45.100 -0.052 0.000 0.623 16 G HN 0.610 nan 8.290 nan 0.000 0.514 17 D N 0.112 120.470 120.400 -0.069 0.000 2.371 17 D HA 0.423 5.697 4.640 1.056 0.000 0.242 17 D C 0.862 177.097 176.300 -0.108 0.000 1.218 17 D CA -0.036 53.917 54.000 -0.078 0.000 0.945 17 D CB 0.573 41.330 40.800 -0.071 0.000 1.137 17 D HN 0.488 nan 8.370 nan 0.000 0.464 18 R N 0.692 121.126 120.500 -0.110 0.000 2.215 18 R HA 0.418 5.392 4.340 1.056 0.000 0.336 18 R C -1.417 174.795 176.300 -0.148 0.000 0.996 18 R CA -0.507 55.510 56.100 -0.139 0.000 0.847 18 R CB 0.333 30.563 30.300 -0.117 0.000 1.127 18 R HN 0.108 nan 8.270 nan 0.000 0.465 19 V N 3.719 123.516 119.914 -0.195 0.000 2.547 19 V HA 0.452 5.206 4.120 1.056 0.000 0.299 19 V C -0.125 175.823 176.094 -0.242 0.000 1.040 19 V CA -0.526 61.654 62.300 -0.199 0.000 0.913 19 V CB 2.098 33.793 31.823 -0.214 0.000 0.992 19 V HN 0.826 nan 8.190 nan 0.000 0.449 20 T N 3.326 117.760 114.554 -0.200 0.000 2.848 20 T HA 0.588 5.572 4.350 1.056 0.000 0.285 20 T C -0.706 173.881 174.700 -0.188 0.000 0.995 20 T CA -0.399 61.576 62.100 -0.209 0.000 0.970 20 T CB 1.745 70.530 68.868 -0.138 0.000 0.976 20 T HN 0.341 nan 8.240 nan 0.000 0.441 21 V N 3.012 122.773 119.914 -0.254 0.000 2.417 21 V HA 0.538 5.291 4.120 1.056 0.000 0.291 21 V C 0.022 176.127 176.094 0.017 0.000 1.024 21 V CA -0.642 61.571 62.300 -0.145 0.000 0.861 21 V CB 1.816 33.485 31.823 -0.257 0.000 0.985 21 V HN 0.973 nan 8.190 nan 0.000 0.436 22 S N 2.841 118.632 115.700 0.152 0.000 2.608 22 S HA 0.709 5.812 4.470 1.056 0.000 0.291 22 S C -0.571 174.233 174.600 0.339 0.000 1.146 22 S CA -0.513 57.829 58.200 0.237 0.000 1.043 22 S CB 1.721 64.995 63.200 0.123 0.000 1.037 22 S HN 0.944 nan 8.310 nan 0.000 0.520 23 c N 2.703 121.503 118.600 0.333 0.000 2.880 23 c HA 0.704 5.907 4.570 1.056 0.000 0.320 23 c C -1.455 172.751 174.090 0.193 0.000 1.176 23 c CA -0.601 55.866 56.329 0.230 0.000 1.390 23 c CB 0.847 43.427 42.510 0.117 0.000 1.846 23 c HN 1.017 nan 8.230 nan 0.000 0.478 24 R N 3.104 123.687 120.500 0.137 0.000 2.628 24 R HA 0.748 5.722 4.340 1.056 0.000 0.288 24 R C -0.627 175.736 176.300 0.105 0.000 0.980 24 R CA -0.300 55.877 56.100 0.129 0.000 0.891 24 R CB 2.091 32.447 30.300 0.094 0.000 1.188 24 R HN 0.902 nan 8.270 nan 0.000 0.450 25 A N 0.797 123.688 122.820 0.118 0.000 2.306 25 A HA 0.316 5.269 4.320 1.056 0.000 0.330 25 A C 0.977 178.606 177.584 0.074 0.000 1.146 25 A CA -0.564 51.521 52.037 0.080 0.000 0.827 25 A CB 1.144 20.189 19.000 0.076 0.000 1.178 25 A HN 0.862 nan 8.150 nan 0.000 0.490 26 S N 0.262 115.998 115.700 0.060 0.000 2.507 26 S HA 0.013 5.117 4.470 1.056 0.000 0.235 26 S C 0.576 175.203 174.600 0.046 0.000 0.988 26 S CA 1.060 59.291 58.200 0.052 0.000 0.944 26 S CB -0.507 62.723 63.200 0.049 0.000 0.762 26 S HN 1.006 nan 8.310 nan 0.000 0.526 27 Q N -0.513 119.317 119.800 0.050 0.000 2.630 27 Q HA 0.378 5.352 4.340 1.056 0.000 0.295 27 Q C -1.989 174.049 176.000 0.064 0.000 0.944 27 Q CA -1.032 54.799 55.803 0.046 0.000 0.766 27 Q CB 0.282 29.039 28.738 0.032 0.000 1.471 27 Q HN -0.011 nan 8.270 nan 0.000 0.416 28 D N 1.512 121.949 120.400 0.062 0.000 2.520 28 D HA 0.015 5.288 4.640 1.056 0.000 0.243 28 D C 0.561 176.917 176.300 0.093 0.000 1.160 28 D CA 0.313 54.364 54.000 0.084 0.000 0.877 28 D CB 0.503 41.342 40.800 0.064 0.000 1.150 28 D HN 0.575 nan 8.370 nan 0.000 0.494 29 I N 0.031 120.676 120.570 0.125 0.000 3.974 29 I HA 0.274 5.078 4.170 1.056 0.000 0.334 29 I C 0.318 176.535 176.117 0.165 0.000 1.437 29 I CA -0.693 60.665 61.300 0.096 0.000 1.113 29 I CB -0.060 37.936 38.000 -0.006 0.000 1.063 29 I HN 0.244 nan 8.210 nan 0.000 0.400 30 R N 2.607 123.208 120.500 0.169 0.000 3.405 30 R HA -0.239 4.734 4.340 1.056 0.000 0.258 30 R C 0.152 176.444 176.300 -0.013 0.000 1.030 30 R CA 0.748 56.940 56.100 0.153 0.000 0.691 30 R CB -2.087 28.370 30.300 0.262 0.000 1.093 30 R HN 0.705 nan 8.270 nan 0.000 0.448 31 N N -2.971 115.689 118.700 -0.065 0.000 2.936 31 N HA -0.243 5.130 4.740 1.056 0.000 0.236 31 N C -0.727 174.365 175.510 -0.698 0.000 0.930 31 N CA 1.870 54.665 53.050 -0.425 0.000 0.966 31 N CB -0.968 37.010 38.487 -0.848 0.000 1.090 31 N HN 0.469 nan 8.380 nan 0.000 0.592 32 Y N 1.402 121.541 120.300 -0.268 0.000 2.532 32 Y HA 0.324 5.504 4.550 1.050 0.000 0.337 32 Y C 0.676 176.310 175.900 -0.443 0.000 1.274 32 Y CA 0.099 58.056 58.100 -0.237 0.000 1.817 32 Y CB 0.240 38.620 38.460 -0.133 0.000 1.769 32 Y HN 0.085 nan 8.280 nan 0.000 0.447 33 L N 4.036 124.970 121.223 -0.482 0.000 2.404 33 L HA 0.524 5.498 4.340 1.056 0.000 0.272 33 L C -1.542 175.070 176.870 -0.430 0.000 0.980 33 L CA -0.393 54.084 54.840 -0.604 0.000 0.836 33 L CB 1.207 42.611 42.059 -1.093 0.000 1.238 33 L HN 0.451 nan 8.230 nan 0.000 0.408 34 N N 3.988 122.462 118.700 -0.377 0.000 2.384 34 N HA 0.490 5.863 4.740 1.056 0.000 0.301 34 N C -1.511 173.818 175.510 -0.301 0.000 1.133 34 N CA -0.209 52.735 53.050 -0.177 0.000 0.853 34 N CB 1.598 40.050 38.487 -0.058 0.000 1.241 34 N HN 0.502 nan 8.380 nan 0.000 0.502 35 W N 0.674 121.945 121.300 -0.048 0.000 2.702 35 W HA 0.454 5.752 4.660 1.064 0.000 0.331 35 W C -0.806 175.650 176.519 -0.104 0.000 1.049 35 W CA -0.527 56.842 57.345 0.041 0.000 1.230 35 W CB 0.976 30.511 29.460 0.125 0.000 1.408 35 W HN 0.364 nan 8.180 nan 0.000 0.492 36 Y N 1.107 121.722 120.300 0.526 0.000 2.485 36 Y HA 0.395 5.874 4.550 1.548 0.000 0.345 36 Y C -0.137 175.875 175.900 0.186 0.000 0.998 36 Y CA -1.437 56.833 58.100 0.282 0.000 1.059 36 Y CB 2.130 40.635 38.460 0.074 0.000 1.234 36 Y HN 0.306 nan 8.280 nan 0.000 0.461 37 Q N 2.769 122.615 119.800 0.078 0.000 2.333 37 Q HA 0.312 5.285 4.340 1.056 0.000 0.268 37 Q C -1.431 174.428 176.000 -0.234 0.000 1.007 37 Q CA -0.880 54.750 55.803 -0.289 0.000 0.810 37 Q CB 1.680 30.179 28.738 -0.399 0.000 1.264 37 Q HN 0.813 nan 8.270 nan 0.000 0.452 38 Q N 4.360 124.045 119.800 -0.192 0.000 2.368 38 Q HA 0.245 5.219 4.340 1.056 0.000 0.256 38 Q C -0.767 175.153 176.000 -0.133 0.000 0.980 38 Q CA -0.719 54.990 55.803 -0.156 0.000 0.887 38 Q CB 0.877 29.609 28.738 -0.011 0.000 1.221 38 Q HN 0.416 nan 8.270 nan 0.000 0.458 39 K N 3.903 124.232 120.400 -0.119 0.000 2.187 39 K HA 0.096 5.050 4.320 1.056 0.000 0.247 39 K C -1.824 174.759 176.600 -0.029 0.000 1.019 39 K CA -1.694 54.551 56.287 -0.069 0.000 0.893 39 K CB 0.080 32.551 32.500 -0.049 0.000 1.025 39 K HN 0.473 nan 8.250 nan 0.000 0.500 40 P HA -0.154 nan 4.420 nan 0.000 0.218 40 P C 0.226 177.536 177.300 0.018 0.000 1.148 40 P CA 1.319 64.425 63.100 0.009 0.000 0.822 40 P CB 0.094 31.801 31.700 0.012 0.000 0.784 41 D N -2.033 118.376 120.400 0.016 0.000 2.363 41 D HA 0.064 5.338 4.640 1.056 0.000 0.226 41 D C 1.465 177.789 176.300 0.041 0.000 1.020 41 D CA 0.767 54.782 54.000 0.025 0.000 0.892 41 D CB -0.998 39.815 40.800 0.023 0.000 0.900 41 D HN 0.231 nan 8.370 nan 0.000 0.531 42 G N -0.859 107.968 108.800 0.044 0.000 2.241 42 G HA2 -0.291 4.303 3.960 1.056 0.000 0.244 42 G HA3 -0.291 4.303 3.960 1.056 0.000 0.244 42 G C 0.538 175.496 174.900 0.097 0.000 0.998 42 G CA 0.323 45.480 45.100 0.095 0.000 0.621 42 G HN 0.661 nan 8.290 nan 0.000 0.519 43 T N 0.467 115.038 114.554 0.030 0.000 2.926 43 T HA 0.471 5.455 4.350 1.056 0.000 0.307 43 T C 0.278 174.854 174.700 -0.208 0.000 1.059 43 T CA 0.525 62.609 62.100 -0.028 0.000 1.122 43 T CB 0.995 69.845 68.868 -0.029 0.000 0.972 43 T HN 0.732 nan 8.240 nan 0.000 0.545 44 V N 6.304 125.983 119.914 -0.392 0.000 2.487 44 V HA 0.520 5.274 4.120 1.056 0.000 0.298 44 V C -0.182 175.575 176.094 -0.562 0.000 1.028 44 V CA -0.800 61.080 62.300 -0.701 0.000 0.860 44 V CB 1.704 32.575 31.823 -1.586 0.000 0.991 44 V HN 0.936 nan 8.190 nan 0.000 0.427 45 K N 4.489 124.700 120.400 -0.316 0.000 2.324 45 K HA 0.579 5.532 4.320 1.056 0.000 0.253 45 K C -0.855 175.820 176.600 0.124 0.000 0.932 45 K CA -0.614 55.618 56.287 -0.092 0.000 0.799 45 K CB 2.474 34.932 32.500 -0.069 0.000 1.154 45 K HN 0.546 nan 8.250 nan 0.000 0.425 46 F N 5.002 124.992 119.950 0.066 0.000 2.471 46 F HA 0.095 5.285 4.527 1.104 0.000 0.365 46 F C 0.201 175.957 175.800 -0.072 0.000 1.095 46 F CA -0.687 57.329 58.000 0.027 0.000 1.174 46 F CB 0.530 39.631 39.000 0.169 0.000 1.105 46 F HN 0.546 nan 8.300 nan 0.000 0.535 47 L N 6.265 127.473 121.223 -0.025 0.000 2.347 47 L HA 0.301 5.275 4.340 1.056 0.000 0.196 47 L C 0.017 176.710 176.870 -0.295 0.000 1.072 47 L CA 0.301 55.016 54.840 -0.209 0.000 0.817 47 L CB 0.274 42.269 42.059 -0.107 0.000 1.029 47 L HN 0.474 nan 8.230 nan 0.000 0.478 48 I N -1.335 119.176 120.570 -0.099 0.000 2.582 48 I HA 0.273 5.077 4.170 1.056 0.000 0.292 48 I C -1.431 174.799 176.117 0.187 0.000 1.066 48 I CA -0.741 60.560 61.300 0.002 0.000 1.053 48 I CB 2.696 40.808 38.000 0.186 0.000 1.241 48 I HN -0.121 nan 8.210 nan 0.000 0.421 49 Y N 5.123 125.434 120.300 0.018 0.000 2.468 49 Y HA 0.336 5.512 4.550 1.042 0.000 0.342 49 Y C -0.092 175.929 175.900 0.202 0.000 1.021 49 Y CA -1.174 57.050 58.100 0.206 0.000 1.079 49 Y CB 0.959 39.563 38.460 0.241 0.000 1.226 49 Y HN 0.488 nan 8.280 nan 0.000 0.460 50 Y N 5.103 124.917 120.300 -0.810 0.000 2.981 50 Y HA -0.373 4.807 4.550 1.050 0.000 0.204 50 Y C 0.933 176.675 175.900 -0.263 0.000 1.265 50 Y CA 1.491 59.190 58.100 -0.668 0.000 0.941 50 Y CB -1.515 36.532 38.460 -0.688 0.000 1.254 50 Y HN 0.984 nan 8.280 nan 0.000 0.469 51 T N -2.071 112.340 114.554 -0.238 0.000 12.209 51 T HA -0.359 4.624 4.350 1.056 0.000 0.417 51 T C 0.952 175.703 174.700 0.086 0.000 1.458 51 T CA 2.941 65.011 62.100 -0.049 0.000 2.409 51 T CB -1.633 67.165 68.868 -0.117 0.000 2.842 51 T HN 1.276 nan 8.240 nan 0.000 0.841 52 S N 0.137 115.859 115.700 0.037 0.000 2.787 52 S HA 0.357 5.461 4.470 1.056 0.000 0.255 52 S C 0.172 174.813 174.600 0.069 0.000 1.051 52 S CA -0.579 57.657 58.200 0.061 0.000 1.124 52 S CB 0.449 63.668 63.200 0.032 0.000 1.104 52 S HN 0.557 nan 8.310 nan 0.000 0.623 53 R N 2.244 122.805 120.500 0.100 0.000 2.272 53 R HA 0.372 5.345 4.340 1.056 0.000 0.334 53 R C -0.546 175.772 176.300 0.029 0.000 1.117 53 R CA -0.142 56.016 56.100 0.096 0.000 0.966 53 R CB 0.215 30.625 30.300 0.184 0.000 1.049 53 R HN 0.394 nan 8.270 nan 0.000 0.477 54 L N 3.427 124.645 121.223 -0.008 0.000 2.453 54 L HA 0.019 4.992 4.340 1.056 0.000 0.272 54 L C 0.819 177.611 176.870 -0.129 0.000 1.182 54 L CA -0.084 54.712 54.840 -0.074 0.000 0.858 54 L CB 0.245 42.278 42.059 -0.044 0.000 1.120 54 L HN 0.338 nan 8.230 nan 0.000 0.474 55 Q N 3.883 123.537 119.800 -0.244 0.000 2.312 55 Q HA 0.308 5.282 4.340 1.056 0.000 0.236 55 Q C -2.092 173.815 176.000 -0.155 0.000 0.965 55 Q CA -1.969 53.673 55.803 -0.269 0.000 0.894 55 Q CB 0.341 28.783 28.738 -0.495 0.000 1.225 55 Q HN 0.358 nan 8.270 nan 0.000 0.478 56 P HA -0.084 nan 4.420 nan 0.000 0.261 56 P C 0.564 177.833 177.300 -0.052 0.000 1.173 56 P CA 1.206 64.273 63.100 -0.055 0.000 0.760 56 P CB 0.391 32.074 31.700 -0.028 0.000 0.783 57 G N 1.721 110.498 108.800 -0.038 0.000 2.299 57 G HA2 -0.242 4.351 3.960 1.056 0.000 0.237 57 G HA3 -0.242 4.351 3.960 1.056 0.000 0.237 57 G C 0.033 174.902 174.900 -0.052 0.000 1.027 57 G CA 0.008 45.089 45.100 -0.031 0.000 0.619 57 G HN 0.571 nan 8.290 nan 0.000 0.513 58 V N 4.784 124.639 119.914 -0.098 0.000 2.485 58 V HA 0.350 5.104 4.120 1.056 0.000 0.287 58 V C -0.701 175.360 176.094 -0.055 0.000 1.022 58 V CA -0.615 61.589 62.300 -0.159 0.000 1.067 58 V CB 0.716 32.381 31.823 -0.263 0.000 0.967 58 V HN 0.427 nan 8.190 nan 0.000 0.479 59 P HA 0.002 nan 4.420 nan 0.000 0.266 59 P C 0.877 178.287 177.300 0.184 0.000 1.195 59 P CA 0.158 63.338 63.100 0.133 0.000 0.768 59 P CB 0.819 32.644 31.700 0.208 0.000 0.838 60 S N 2.359 118.120 115.700 0.102 0.000 2.493 60 S HA -0.162 4.942 4.470 1.056 0.000 0.243 60 S C 1.658 176.300 174.600 0.068 0.000 0.991 60 S CA 1.014 59.258 58.200 0.073 0.000 0.957 60 S CB -0.541 62.680 63.200 0.034 0.000 0.756 60 S HN 0.583 nan 8.310 nan 0.000 0.521 61 R N -0.890 119.654 120.500 0.074 0.000 2.280 61 R HA 0.091 5.064 4.340 1.056 0.000 0.207 61 R C -0.219 175.997 176.300 -0.140 0.000 1.043 61 R CA 0.377 56.447 56.100 -0.051 0.000 1.006 61 R CB -0.463 29.770 30.300 -0.111 0.000 0.885 61 R HN 0.319 nan 8.270 nan 0.000 0.467 62 F N 1.887 121.791 119.950 -0.078 0.000 2.385 62 F HA 0.312 5.474 4.527 1.059 0.000 0.336 62 F C 0.470 176.205 175.800 -0.108 0.000 1.100 62 F CA -0.219 57.714 58.000 -0.112 0.000 1.116 62 F CB 1.686 40.629 39.000 -0.094 0.000 1.166 62 F HN 0.073 nan 8.300 nan 0.000 0.511 63 S N 1.085 116.794 115.700 0.014 0.000 2.533 63 S HA 0.826 5.929 4.470 1.056 0.000 0.271 63 S C -0.784 173.778 174.600 -0.063 0.000 1.143 63 S CA -0.880 57.310 58.200 -0.017 0.000 0.891 63 S CB 1.485 64.660 63.200 -0.042 0.000 1.105 63 S HN 0.946 nan 8.310 nan 0.000 0.468 64 G N 0.852 109.644 108.800 -0.014 0.000 2.452 64 G HA2 0.674 5.267 3.960 1.056 0.000 0.324 64 G HA3 0.674 5.267 3.960 1.056 0.000 0.324 64 G C -0.897 174.033 174.900 0.051 0.000 1.214 64 G CA -0.721 44.392 45.100 0.022 0.000 0.947 64 G HN 0.857 nan 8.290 nan 0.000 0.478 65 S N -1.135 114.615 115.700 0.084 0.000 2.627 65 S HA 0.982 6.086 4.470 1.056 0.000 0.283 65 S C 0.063 174.706 174.600 0.073 0.000 1.127 65 S CA 0.009 58.235 58.200 0.044 0.000 0.863 65 S CB 2.082 65.275 63.200 -0.013 0.000 1.121 65 S HN 2.038 nan 8.310 nan 0.000 0.479 66 G N 0.253 109.011 108.800 -0.069 0.000 2.347 66 G HA2 0.421 5.014 3.960 1.056 0.000 0.477 66 G HA3 0.421 5.014 3.960 1.056 0.000 0.477 66 G C -1.031 173.597 174.900 -0.453 0.000 1.349 66 G CA 0.030 44.916 45.100 -0.357 0.000 1.000 66 G HN 1.119 nan 8.290 nan 0.000 0.605 67 S N -1.651 113.550 115.700 -0.833 0.000 2.627 67 S HA 0.772 5.876 4.470 1.056 0.000 0.268 67 S C 1.032 175.372 174.600 -0.434 0.000 1.130 67 S CA 1.272 59.217 58.200 -0.424 0.000 0.819 67 S CB 0.815 63.892 63.200 -0.204 0.000 1.100 67 S HN 3.015 nan 8.310 nan 0.000 0.465 68 G N 1.974 110.715 108.800 -0.099 0.000 2.620 68 G HA2 -0.370 4.224 3.960 1.056 0.000 0.315 68 G HA3 -0.370 4.224 3.960 1.056 0.000 0.315 68 G C 1.036 175.991 174.900 0.091 0.000 1.179 68 G CA 1.860 46.949 45.100 -0.018 0.000 0.971 68 G HN 2.029 nan 8.290 nan 0.000 0.544 69 T N -2.332 112.233 114.554 0.018 0.000 2.971 69 T HA 0.380 5.364 4.350 1.056 0.000 0.252 69 T C 0.202 174.977 174.700 0.125 0.000 1.022 69 T CA 1.145 63.333 62.100 0.146 0.000 0.980 69 T CB 0.450 69.365 68.868 0.079 0.000 1.044 69 T HN 0.442 nan 8.240 nan 0.000 0.501 70 D N 1.369 121.664 120.400 -0.175 0.000 2.233 70 D HA 0.523 5.796 4.640 1.056 0.000 0.240 70 D C -1.238 174.795 176.300 -0.445 0.000 1.074 70 D CA -0.210 53.701 54.000 -0.148 0.000 0.838 70 D CB 0.942 41.676 40.800 -0.109 0.000 1.124 70 D HN 0.342 nan 8.370 nan 0.000 0.475 71 Y N -0.106 120.245 120.300 0.085 0.000 2.553 71 Y HA 0.504 5.694 4.550 1.067 0.000 0.347 71 Y C 0.286 176.374 175.900 0.313 0.000 1.019 71 Y CA -0.945 57.252 58.100 0.162 0.000 1.032 71 Y CB 2.131 40.676 38.460 0.142 0.000 1.284 71 Y HN 0.275 nan 8.280 nan 0.000 0.466 72 S N 1.741 117.697 115.700 0.426 0.000 2.546 72 S HA 0.769 5.873 4.470 1.056 0.000 0.274 72 S C -2.043 172.519 174.600 -0.064 0.000 1.121 72 S CA -0.777 57.560 58.200 0.229 0.000 0.887 72 S CB 2.020 65.248 63.200 0.046 0.000 1.094 72 S HN 0.635 nan 8.310 nan 0.000 0.474 73 L N 1.781 122.653 121.223 -0.584 0.000 2.341 73 L HA 0.800 5.774 4.340 1.056 0.000 0.278 73 L C -0.778 175.774 176.870 -0.530 0.000 1.005 73 L CA 0.252 54.578 54.840 -0.856 0.000 0.818 73 L CB 1.757 42.784 42.059 -1.719 0.000 1.259 73 L HN 0.919 nan 8.230 nan 0.000 0.418 74 T N 6.383 120.712 114.554 -0.374 0.000 2.824 74 T HA 0.629 5.613 4.350 1.056 0.000 0.282 74 T C -0.308 174.151 174.700 -0.402 0.000 0.993 74 T CA -0.139 61.764 62.100 -0.328 0.000 0.967 74 T CB 1.048 69.785 68.868 -0.218 0.000 0.960 74 T HN 0.457 nan 8.240 nan 0.000 0.441 75 I N 3.542 123.829 120.570 -0.473 0.000 2.382 75 I HA 0.331 5.135 4.170 1.056 0.000 0.285 75 I C 0.027 175.901 176.117 -0.404 0.000 1.007 75 I CA -0.835 60.084 61.300 -0.634 0.000 1.142 75 I CB 1.118 38.657 38.000 -0.769 0.000 1.289 75 I HN 0.438 nan 8.210 nan 0.000 0.453 76 N N 6.398 124.896 118.700 -0.337 0.000 2.498 76 N HA 0.206 5.580 4.740 1.056 0.000 0.287 76 N C -0.307 175.088 175.510 -0.192 0.000 1.097 76 N CA -0.153 52.769 53.050 -0.214 0.000 0.973 76 N CB 1.076 39.470 38.487 -0.155 0.000 1.153 76 N HN 0.557 nan 8.380 nan 0.000 0.472 77 N N 0.733 119.349 118.700 -0.140 0.000 2.671 77 N HA -0.216 5.157 4.740 1.056 0.000 0.261 77 N C -0.290 175.149 175.510 -0.118 0.000 1.053 77 N CA 0.230 53.216 53.050 -0.106 0.000 0.732 77 N CB -1.291 37.148 38.487 -0.080 0.000 0.887 77 N HN 0.519 nan 8.380 nan 0.000 0.546 78 L N 0.523 121.666 121.223 -0.134 0.000 2.653 78 L HA -0.099 4.874 4.340 1.056 0.000 0.288 78 L C 0.785 177.615 176.870 -0.065 0.000 1.243 78 L CA 1.192 55.957 54.840 -0.125 0.000 0.906 78 L CB 0.353 42.348 42.059 -0.106 0.000 1.154 78 L HN 0.181 nan 8.230 nan 0.000 0.498 79 E N 2.896 123.073 120.200 -0.038 0.000 2.299 79 E HA 0.116 5.100 4.350 1.056 0.000 0.265 79 E C -0.077 176.540 176.600 0.028 0.000 0.911 79 E CA -0.740 55.661 56.400 0.003 0.000 0.789 79 E CB 1.634 31.347 29.700 0.022 0.000 1.246 79 E HN 0.610 nan 8.360 nan 0.000 0.427 80 Q N 1.721 121.538 119.800 0.028 0.000 2.112 80 Q HA -0.248 4.726 4.340 1.056 0.000 0.206 80 Q C 1.587 177.620 176.000 0.055 0.000 0.987 80 Q CA 2.480 58.304 55.803 0.035 0.000 0.858 80 Q CB -0.131 28.623 28.738 0.027 0.000 0.905 80 Q HN 0.660 nan 8.270 nan 0.000 0.420 81 E N -0.944 119.295 120.200 0.065 0.000 2.409 81 E HA -0.169 4.815 4.350 1.056 0.000 0.198 81 E C 0.587 177.262 176.600 0.126 0.000 1.024 81 E CA 1.129 57.576 56.400 0.079 0.000 0.861 81 E CB -0.126 29.620 29.700 0.077 0.000 0.788 81 E HN 0.395 nan 8.360 nan 0.000 0.521 82 D N 0.677 121.175 120.400 0.164 0.000 2.355 82 D HA 0.040 5.314 4.640 1.056 0.000 0.218 82 D C 0.276 176.734 176.300 0.263 0.000 1.004 82 D CA 0.199 54.370 54.000 0.285 0.000 0.880 82 D CB 0.024 40.959 40.800 0.225 0.000 0.911 82 D HN 0.193 nan 8.370 nan 0.000 0.528 83 I N 0.734 121.390 120.570 0.143 0.000 2.692 83 I HA 0.312 5.115 4.170 1.056 0.000 0.284 83 I C 1.367 177.521 176.117 0.062 0.000 1.159 83 I CA 0.832 62.200 61.300 0.112 0.000 1.423 83 I CB 0.672 38.710 38.000 0.062 0.000 1.380 83 I HN 0.073 nan 8.210 nan 0.000 0.580 84 G N 3.619 112.445 108.800 0.043 0.000 2.352 84 G HA2 0.214 4.807 3.960 1.056 0.000 0.283 84 G HA3 0.214 4.807 3.960 1.056 0.000 0.283 84 G C -1.233 173.608 174.900 -0.097 0.000 1.308 84 G CA -0.831 44.226 45.100 -0.071 0.000 0.892 84 G HN 0.483 nan 8.290 nan 0.000 0.504 85 T N 0.975 115.421 114.554 -0.181 0.000 2.770 85 T HA 0.600 5.583 4.350 1.056 0.000 0.283 85 T C -1.184 173.312 174.700 -0.339 0.000 0.988 85 T CA 0.009 61.986 62.100 -0.204 0.000 0.957 85 T CB 0.836 69.591 68.868 -0.189 0.000 0.930 85 T HN 0.375 nan 8.240 nan 0.000 0.443 86 Y N 2.428 122.651 120.300 -0.127 0.000 2.320 86 Y HA 0.568 5.755 4.550 1.061 0.000 0.334 86 Y C -0.245 175.664 175.900 0.014 0.000 1.055 86 Y CA -1.093 57.061 58.100 0.089 0.000 1.143 86 Y CB 0.693 39.252 38.460 0.165 0.000 1.193 86 Y HN 0.538 nan 8.280 nan 0.000 0.477 87 F N 2.256 122.488 119.950 0.470 0.000 2.520 87 F HA 0.550 5.795 4.527 1.196 0.000 0.322 87 F C -0.015 175.987 175.800 0.335 0.000 1.103 87 F CA -1.252 56.977 58.000 0.381 0.000 0.926 87 F CB 1.091 40.260 39.000 0.282 0.000 1.154 87 F HN 0.524 nan 8.300 nan 0.000 0.453 88 c N 1.798 120.482 118.600 0.140 0.000 2.351 88 c HA 0.835 6.038 4.570 1.056 0.000 0.359 88 c C -0.597 173.424 174.090 -0.115 0.000 1.193 88 c CA -0.571 55.476 56.329 -0.470 0.000 2.270 88 c CB 1.488 43.384 42.510 -1.023 0.000 2.369 88 c HN 0.871 nan 8.230 nan 0.000 0.553 89 Q N 1.662 121.284 119.800 -0.297 0.000 2.280 89 Q HA 0.332 5.305 4.340 1.056 0.000 0.259 89 Q C -1.491 174.252 176.000 -0.429 0.000 0.964 89 Q CA 0.018 55.575 55.803 -0.409 0.000 0.844 89 Q CB 2.111 30.515 28.738 -0.556 0.000 1.334 89 Q HN 1.007 nan 8.270 nan 0.000 0.423 90 Q N 1.274 120.850 119.800 -0.372 0.000 2.261 90 Q HA 0.627 5.601 4.340 1.056 0.000 0.252 90 Q C 0.322 176.103 176.000 -0.365 0.000 0.915 90 Q CA 0.093 55.707 55.803 -0.315 0.000 0.915 90 Q CB 1.259 29.886 28.738 -0.185 0.000 1.204 90 Q HN 0.678 nan 8.270 nan 0.000 0.421 91 G N 1.875 110.433 108.800 -0.402 0.000 3.774 91 G HA2 0.000 4.594 3.960 1.056 0.000 0.287 91 G HA3 0.000 4.594 3.960 1.056 0.000 0.287 91 G C 0.385 175.034 174.900 -0.419 0.000 1.030 91 G CA -0.160 44.466 45.100 -0.789 0.000 0.824 91 G HN 0.684 nan 8.290 nan 0.000 0.518 92 N N 0.377 119.003 118.700 -0.123 0.000 2.336 92 N HA 0.028 5.401 4.740 1.056 0.000 0.177 92 N C 0.247 175.767 175.510 0.017 0.000 1.018 92 N CA 0.970 53.945 53.050 -0.124 0.000 0.878 92 N CB 0.530 39.021 38.487 0.006 0.000 0.997 92 N HN 0.034 nan 8.380 nan 0.000 0.433 93 T N 1.523 116.160 114.554 0.138 0.000 3.011 93 T HA 0.405 5.389 4.350 1.056 0.000 0.303 93 T C -2.875 171.744 174.700 -0.134 0.000 0.997 93 T CA -1.134 60.971 62.100 0.007 0.000 1.007 93 T CB 2.303 71.144 68.868 -0.044 0.000 1.017 93 T HN -0.083 nan 8.240 nan 0.000 0.443 94 P HA 0.256 nan 4.420 nan 0.000 0.271 94 P C -2.292 174.744 177.300 -0.440 0.000 1.218 94 P CA -1.200 61.361 63.100 -0.900 0.000 0.780 94 P CB -0.133 30.942 31.700 -1.041 0.000 0.901 95 P HA 0.042 nan 4.420 nan 0.000 0.275 95 P C -0.626 176.453 177.300 -0.368 0.000 1.227 95 P CA -0.322 62.505 63.100 -0.455 0.000 0.781 95 P CB 0.603 32.409 31.700 0.176 0.000 0.906 96 W N 1.645 122.533 121.300 -0.686 0.000 2.193 96 W HA 0.202 5.481 4.660 1.031 0.000 0.338 96 W C 0.792 177.204 176.519 -0.178 0.000 1.310 96 W CA -0.441 56.587 57.345 -0.528 0.000 1.243 96 W CB 0.330 29.326 29.460 -0.772 0.000 1.165 96 W HN 0.317 nan 8.180 nan 0.000 0.566 97 T N -0.005 114.582 114.554 0.056 0.000 2.900 97 T HA 0.680 5.664 4.350 1.056 0.000 0.295 97 T C -1.031 173.641 174.700 -0.047 0.000 1.044 97 T CA -0.978 61.209 62.100 0.145 0.000 0.995 97 T CB 1.485 70.452 68.868 0.164 0.000 1.072 97 T HN 0.139 nan 8.240 nan 0.000 0.473 98 F N 0.239 120.279 119.950 0.149 0.000 2.556 98 F HA 0.743 5.966 4.527 1.161 0.000 0.327 98 F C 1.129 177.022 175.800 0.155 0.000 1.059 98 F CA -0.740 57.339 58.000 0.133 0.000 0.953 98 F CB 1.576 40.649 39.000 0.122 0.000 1.227 98 F HN 0.989 nan 8.300 nan 0.000 0.478 99 G N -0.166 108.853 108.800 0.365 0.000 2.588 99 G HA2 0.398 4.991 3.960 1.056 0.000 0.281 99 G HA3 0.398 4.991 3.960 1.056 0.000 0.281 99 G C 0.928 176.045 174.900 0.361 0.000 1.236 99 G CA -0.281 44.983 45.100 0.273 0.000 0.969 99 G HN 0.928 nan 8.290 nan 0.000 0.504 100 G N -1.471 107.478 108.800 0.248 0.000 2.744 100 G HA2 0.461 5.054 3.960 1.056 0.000 0.211 100 G HA3 0.461 5.054 3.960 1.056 0.000 0.211 100 G C 1.004 176.000 174.900 0.160 0.000 1.143 100 G CA 0.974 46.215 45.100 0.236 0.000 0.788 100 G HN 1.969 nan 8.290 nan 0.000 0.534 101 G N -1.675 107.123 108.800 -0.002 0.000 2.705 101 G HA2 0.096 4.690 3.960 1.056 0.000 0.686 101 G HA3 0.096 4.690 3.960 1.056 0.000 0.686 101 G C -0.519 174.232 174.900 -0.248 0.000 1.285 101 G CA -0.322 44.438 45.100 -0.567 0.000 0.800 101 G HN 0.630 nan 8.290 nan 0.000 0.611 102 T N 2.128 116.565 114.554 -0.196 0.000 2.892 102 T HA 0.452 5.436 4.350 1.056 0.000 0.311 102 T C 0.298 174.986 174.700 -0.019 0.000 1.033 102 T CA -0.571 61.507 62.100 -0.035 0.000 0.991 102 T CB 1.325 70.229 68.868 0.060 0.000 0.981 102 T HN 0.716 nan 8.240 nan 0.000 0.457 103 K N 3.676 124.057 120.400 -0.031 0.000 2.349 103 K HA 0.385 5.338 4.320 1.056 0.000 0.288 103 K C -0.669 175.958 176.600 0.045 0.000 1.058 103 K CA -0.674 55.612 56.287 -0.002 0.000 0.953 103 K CB 0.400 32.895 32.500 -0.009 0.000 0.997 103 K HN 0.330 nan 8.250 nan 0.000 0.477 104 L N 4.638 125.916 121.223 0.093 0.000 2.282 104 L HA 0.351 5.324 4.340 1.056 0.000 0.288 104 L C -1.017 175.890 176.870 0.063 0.000 1.033 104 L CA 0.283 55.177 54.840 0.090 0.000 0.807 104 L CB 1.211 43.370 42.059 0.167 0.000 1.209 104 L HN 0.717 nan 8.230 nan 0.000 0.423 105 E N 4.870 125.091 120.200 0.035 0.000 2.359 105 E HA 0.483 5.467 4.350 1.056 0.000 0.266 105 E C -1.166 175.444 176.600 0.016 0.000 0.920 105 E CA -1.064 55.352 56.400 0.026 0.000 0.788 105 E CB 2.340 32.052 29.700 0.019 0.000 1.279 105 E HN 0.358 nan 8.360 nan 0.000 0.438 106 I N 2.265 122.843 120.570 0.014 0.000 2.396 106 I HA 0.153 4.956 4.170 1.056 0.000 0.292 106 I C 0.535 176.654 176.117 0.003 0.000 0.999 106 I CA -0.434 60.870 61.300 0.006 0.000 1.310 106 I CB 0.854 38.858 38.000 0.007 0.000 1.404 106 I HN 0.548 nan 8.210 nan 0.000 0.496 107 K N 5.265 125.665 120.400 -0.001 0.000 2.098 107 K HA 0.712 5.666 4.320 1.056 0.000 0.244 107 K C 0.226 176.825 176.600 -0.001 0.000 1.014 107 K CA -0.675 55.611 56.287 -0.001 0.000 0.917 107 K CB 0.462 32.959 32.500 -0.005 0.000 1.072 107 K HN 0.573 nan 8.250 nan 0.000 0.477 108 R N 0.037 120.536 120.500 -0.000 0.000 2.637 108 R HA 0.589 5.562 4.340 1.056 0.000 0.269 108 R C 0.534 176.832 176.300 -0.002 0.000 1.089 108 R CA 0.108 56.208 56.100 -0.000 0.000 1.177 108 R CB 0.009 30.310 30.300 0.001 0.000 1.091 108 R HN 0.984 nan 8.270 nan 0.000 0.540 1003 Q N 1.619 121.559 119.800 0.233 0.000 2.224 1003 Q HA 0.107 5.080 4.340 1.056 0.000 0.203 1003 Q C 0.061 176.075 176.000 0.023 0.000 0.970 1003 Q CA 1.357 57.104 55.803 -0.094 0.000 0.865 1003 Q CB -0.005 28.358 28.738 -0.625 0.000 0.922 1003 Q HN 0.732 nan 8.270 nan 0.000 0.445 1004 L N 2.582 123.951 121.223 0.243 0.000 2.297 1004 L HA 0.346 5.320 4.340 1.056 0.000 0.277 1004 L C -0.718 176.211 176.870 0.098 0.000 1.040 1004 L CA -0.329 54.594 54.840 0.139 0.000 0.867 1004 L CB 1.411 43.587 42.059 0.195 0.000 1.244 1004 L HN 0.076 nan 8.230 nan 0.000 0.433 1005 Q N 3.546 123.361 119.800 0.026 0.000 2.322 1005 Q HA 0.304 5.278 4.340 1.056 0.000 0.256 1005 Q C -0.676 175.319 176.000 -0.008 0.000 0.960 1005 Q CA -0.293 55.520 55.803 0.018 0.000 0.934 1005 Q CB 1.852 30.590 28.738 0.000 0.000 1.200 1005 Q HN 0.541 nan 8.270 nan 0.000 0.435 1006 Q N 0.819 120.625 119.800 0.009 0.000 2.221 1006 Q HA 0.303 5.277 4.340 1.056 0.000 0.242 1006 Q C -0.020 175.991 176.000 0.019 0.000 0.940 1006 Q CA -0.550 55.261 55.803 0.013 0.000 0.896 1006 Q CB 1.360 30.111 28.738 0.021 0.000 1.226 1006 Q HN 0.661 nan 8.270 nan 0.000 0.463 1007 S N 0.045 115.766 115.700 0.034 0.000 2.589 1007 S HA 0.327 5.431 4.470 1.056 0.000 0.265 1007 S C 0.583 175.198 174.600 0.025 0.000 1.342 1007 S CA -0.568 57.650 58.200 0.031 0.000 1.005 1007 S CB 0.464 63.692 63.200 0.046 0.000 0.909 1007 S HN 0.717 nan 8.310 nan 0.000 0.555 1008 G N 0.636 109.448 108.800 0.019 0.000 2.683 1008 G HA2 0.445 5.038 3.960 1.056 0.000 0.260 1008 G HA3 0.445 5.038 3.960 1.056 0.000 0.260 1008 G C -2.402 172.506 174.900 0.013 0.000 1.238 1008 G CA -1.399 43.709 45.100 0.013 0.000 0.934 1008 G HN 0.689 nan 8.290 nan 0.000 0.534 1009 P HA 0.148 nan 4.420 nan 0.000 0.266 1009 P C -0.666 176.642 177.300 0.013 0.000 1.195 1009 P CA 0.316 63.422 63.100 0.011 0.000 0.768 1009 P CB 1.116 32.820 31.700 0.007 0.000 0.838 1010 E N 1.654 121.864 120.200 0.018 0.000 2.227 1010 E HA 0.530 5.514 4.350 1.056 0.000 0.268 1010 E C -0.840 175.769 176.600 0.016 0.000 0.907 1010 E CA -0.906 55.502 56.400 0.013 0.000 0.786 1010 E CB 2.123 31.828 29.700 0.008 0.000 1.191 1010 E HN 0.281 nan 8.360 nan 0.000 0.411 1011 L N 2.650 123.880 121.223 0.010 0.000 2.518 1011 L HA 0.315 5.288 4.340 1.056 0.000 0.262 1011 L C -1.121 175.753 176.870 0.006 0.000 0.982 1011 L CA -0.695 54.152 54.840 0.011 0.000 0.873 1011 L CB 1.268 43.333 42.059 0.010 0.000 1.198 1011 L HN 0.378 nan 8.230 nan 0.000 0.427 1012 V N 1.605 121.523 119.914 0.007 0.000 3.158 1012 V HA 0.846 5.599 4.120 1.056 0.000 0.311 1012 V C -0.656 175.440 176.094 0.003 0.000 1.181 1012 V CA -0.974 61.327 62.300 0.001 0.000 1.054 1012 V CB 1.975 33.795 31.823 -0.005 0.000 1.085 1012 V HN 0.650 nan 8.190 nan 0.000 0.446 1013 K N 0.468 120.867 120.400 -0.001 0.000 2.095 1013 K HA 0.776 5.729 4.320 1.056 0.000 0.252 1013 K C -2.951 173.648 176.600 -0.001 0.000 0.977 1013 K CA -2.296 53.990 56.287 -0.000 0.000 0.900 1013 K CB -0.196 32.302 32.500 -0.002 0.000 1.060 1013 K HN 0.476 nan 8.250 nan 0.000 0.449 1014 P HA 0.064 nan 4.420 nan 0.000 0.266 1014 P C 0.559 177.855 177.300 -0.006 0.000 1.195 1014 P CA 0.979 64.079 63.100 -0.001 0.000 0.768 1014 P CB 0.531 32.231 31.700 0.000 0.000 0.838 1015 G N 0.767 109.561 108.800 -0.009 0.000 2.225 1015 G HA2 -0.184 4.410 3.960 1.056 0.000 0.254 1015 G HA3 -0.184 4.410 3.960 1.056 0.000 0.254 1015 G C 0.517 175.406 174.900 -0.019 0.000 0.988 1015 G CA 0.146 45.237 45.100 -0.014 0.000 0.625 1015 G HN 0.847 nan 8.290 nan 0.000 0.527 1016 A N -0.209 122.600 122.820 -0.019 0.000 2.257 1016 A HA 0.926 5.879 4.320 1.056 0.000 0.290 1016 A C 0.784 178.348 177.584 -0.033 0.000 1.201 1016 A CA 0.963 52.986 52.037 -0.024 0.000 0.863 1016 A CB 0.800 19.788 19.000 -0.021 0.000 1.256 1016 A HN 2.037 nan 8.150 nan 0.000 0.506 1017 S N -1.832 113.844 115.700 -0.041 0.000 2.599 1017 S HA 0.764 5.868 4.470 1.056 0.000 0.287 1017 S C -0.752 173.811 174.600 -0.062 0.000 1.105 1017 S CA 0.028 58.194 58.200 -0.057 0.000 0.899 1017 S CB 1.165 64.328 63.200 -0.062 0.000 1.100 1017 S HN 2.114 nan 8.310 nan 0.000 0.482 1018 V N -1.391 118.471 119.914 -0.086 0.000 2.888 1018 V HA 0.772 5.525 4.120 1.056 0.000 0.309 1018 V C -1.088 174.938 176.094 -0.113 0.000 1.114 1018 V CA -0.885 61.363 62.300 -0.087 0.000 0.940 1018 V CB 1.640 33.411 31.823 -0.086 0.000 1.021 1018 V HN 1.141 nan 8.190 nan 0.000 0.426 1019 K N 4.438 124.790 120.400 -0.080 0.000 2.483 1019 K HA 0.686 5.639 4.320 1.056 0.000 0.256 1019 K C -0.636 175.959 176.600 -0.009 0.000 0.961 1019 K CA -0.726 55.520 56.287 -0.068 0.000 0.873 1019 K CB 1.411 33.880 32.500 -0.052 0.000 1.107 1019 K HN 0.951 nan 8.250 nan 0.000 0.432 1020 I N 0.681 121.222 120.570 -0.049 0.000 2.577 1020 I HA 0.526 5.330 4.170 1.056 0.000 0.305 1020 I C -0.150 176.048 176.117 0.136 0.000 0.986 1020 I CA -0.580 60.739 61.300 0.032 0.000 1.189 1020 I CB 1.904 39.909 38.000 0.009 0.000 1.355 1020 I HN 0.506 nan 8.210 nan 0.000 0.476 1021 S N 4.122 119.913 115.700 0.151 0.000 2.648 1021 S HA 0.696 5.800 4.470 1.056 0.000 0.305 1021 S C -0.710 173.935 174.600 0.075 0.000 1.094 1021 S CA -0.737 57.476 58.200 0.021 0.000 0.983 1021 S CB 1.745 64.872 63.200 -0.123 0.000 1.101 1021 S HN 0.981 nan 8.310 nan 0.000 0.514 1022 c N 2.018 120.580 118.600 -0.065 0.000 2.781 1022 c HA 0.591 5.794 4.570 1.056 0.000 0.348 1022 c C -0.659 173.321 174.090 -0.185 0.000 1.051 1022 c CA -0.545 55.733 56.329 -0.085 0.000 1.347 1022 c CB -0.425 41.996 42.510 -0.148 0.000 1.846 1022 c HN 1.070 nan 8.230 nan 0.000 0.473 1023 K N 3.724 124.014 120.400 -0.183 0.000 2.227 1023 K HA 0.394 5.348 4.320 1.056 0.000 0.280 1023 K C -0.578 175.898 176.600 -0.206 0.000 1.041 1023 K CA -0.047 56.091 56.287 -0.250 0.000 0.905 1023 K CB 0.686 33.068 32.500 -0.197 0.000 1.068 1023 K HN 0.761 nan 8.250 nan 0.000 0.470 1024 D N 2.441 122.663 120.400 -0.297 0.000 2.317 1024 D HA 0.048 5.321 4.640 1.056 0.000 0.234 1024 D C 0.569 176.733 176.300 -0.227 0.000 1.112 1024 D CA -0.306 53.580 54.000 -0.190 0.000 0.840 1024 D CB 1.454 42.204 40.800 -0.084 0.000 1.078 1024 D HN 0.544 nan 8.370 nan 0.000 0.486 1025 S N 1.789 117.381 115.700 -0.179 0.000 2.558 1025 S HA 0.202 5.305 4.470 1.056 0.000 0.217 1025 S C 1.224 175.669 174.600 -0.258 0.000 0.975 1025 S CA -0.125 57.952 58.200 -0.205 0.000 0.912 1025 S CB 0.095 63.215 63.200 -0.133 0.000 0.776 1025 S HN 0.399 nan 8.310 nan 0.000 0.526 1026 G N 0.112 108.791 108.800 -0.203 0.000 2.516 1026 G HA2 0.419 5.012 3.960 1.056 0.000 0.276 1026 G HA3 0.419 5.012 3.960 1.056 0.000 0.276 1026 G C -0.274 174.473 174.900 -0.255 0.000 1.390 1026 G CA -0.548 44.466 45.100 -0.142 0.000 1.050 1026 G HN 0.381 nan 8.290 nan 0.000 0.519 1027 Y N -0.902 119.398 120.300 -0.001 0.000 2.557 1027 Y HA 0.434 5.617 4.550 1.056 0.000 0.247 1027 Y C 1.896 177.819 175.900 0.038 0.000 1.164 1027 Y CA 0.213 58.324 58.100 0.019 0.000 1.218 1027 Y CB 0.890 39.352 38.460 0.003 0.000 1.210 1027 Y HN 0.454 nan 8.280 nan 0.000 0.529 1028 A N -0.932 121.974 122.820 0.143 0.000 2.500 1028 A HA 0.130 5.083 4.320 1.056 0.000 0.267 1028 A C 1.318 178.949 177.584 0.078 0.000 1.290 1028 A CA -0.341 51.752 52.037 0.094 0.000 0.928 1028 A CB -0.897 18.137 19.000 0.058 0.000 1.066 1028 A HN 0.463 nan 8.150 nan 0.000 0.516 1029 F N 1.677 121.606 119.950 -0.035 0.000 2.065 1029 F HA -0.230 4.928 4.527 1.051 0.000 0.298 1029 F C 1.735 177.507 175.800 -0.047 0.000 1.112 1029 F CA 2.299 60.270 58.000 -0.048 0.000 1.212 1029 F CB -0.025 38.936 39.000 -0.065 0.000 0.975 1029 F HN 0.324 nan 8.300 nan 0.000 0.476 1030 N N -0.167 118.491 118.700 -0.070 0.000 2.550 1030 N HA -0.066 5.307 4.740 1.056 0.000 0.186 1030 N C 1.052 176.434 175.510 -0.214 0.000 1.110 1030 N CA 1.126 54.062 53.050 -0.190 0.000 0.912 1030 N CB -0.275 38.215 38.487 0.005 0.000 0.968 1030 N HN 0.378 nan 8.380 nan 0.000 0.448 1031 S N -1.424 114.174 115.700 -0.169 0.000 2.651 1031 S HA 0.389 5.492 4.470 1.056 0.000 0.246 1031 S C 0.082 174.567 174.600 -0.191 0.000 1.039 1031 S CA -0.632 57.468 58.200 -0.167 0.000 1.013 1031 S CB 0.525 63.676 63.200 -0.082 0.000 0.861 1031 S HN -0.136 nan 8.310 nan 0.000 0.485 1032 S N 0.363 115.911 115.700 -0.253 0.000 2.564 1032 S HA 0.544 5.647 4.470 1.056 0.000 0.274 1032 S C -1.370 173.096 174.600 -0.224 0.000 1.124 1032 S CA -0.912 57.178 58.200 -0.183 0.000 0.869 1032 S CB 0.674 63.831 63.200 -0.073 0.000 1.105 1032 S HN 0.565 nan 8.310 nan 0.000 0.472 1033 W N 2.204 123.455 121.300 -0.082 0.000 2.238 1033 W HA 0.526 5.822 4.660 1.060 0.000 0.321 1033 W C 0.196 176.661 176.519 -0.090 0.000 1.293 1033 W CA -0.316 56.990 57.345 -0.065 0.000 1.204 1033 W CB 0.630 30.101 29.460 0.018 0.000 1.167 1033 W HN 0.354 nan 8.180 nan 0.000 0.553 1034 M N 5.456 125.153 119.600 0.162 0.000 2.066 1034 M HA 0.277 5.391 4.480 1.056 0.000 0.340 1034 M C -0.688 175.627 176.300 0.025 0.000 1.053 1034 M CA -0.411 54.898 55.300 0.015 0.000 0.983 1034 M CB -0.078 32.520 32.600 -0.004 0.000 1.520 1034 M HN 0.312 nan 8.290 nan 0.000 0.428 1035 N N 3.277 121.924 118.700 -0.088 0.000 2.495 1035 N HA 0.417 5.790 4.740 1.056 0.000 0.280 1035 N C -1.554 173.740 175.510 -0.360 0.000 1.168 1035 N CA -0.041 52.972 53.050 -0.062 0.000 0.978 1035 N CB 1.030 39.566 38.487 0.082 0.000 1.191 1035 N HN 0.608 nan 8.380 nan 0.000 0.497 1036 W N 0.168 121.310 121.300 -0.264 0.000 2.739 1036 W HA 0.500 5.797 4.660 1.062 0.000 0.331 1036 W C -0.784 175.573 176.519 -0.270 0.000 1.049 1036 W CA -0.564 56.640 57.345 -0.235 0.000 1.234 1036 W CB 1.318 30.636 29.460 -0.238 0.000 1.404 1036 W HN -0.019 nan 8.180 nan 0.000 0.477 1037 V N 3.004 122.960 119.914 0.070 0.000 2.656 1037 V HA 0.466 5.219 4.120 1.056 0.000 0.307 1037 V C -0.444 175.702 176.094 0.087 0.000 1.051 1037 V CA -1.561 60.750 62.300 0.019 0.000 0.893 1037 V CB 1.844 33.625 31.823 -0.070 0.000 0.999 1037 V HN 0.415 nan 8.190 nan 0.000 0.426 1038 K N 3.461 123.824 120.400 -0.061 0.000 2.182 1038 K HA 0.617 5.571 4.320 1.056 0.000 0.262 1038 K C -0.887 175.618 176.600 -0.158 0.000 0.957 1038 K CA -0.529 55.633 56.287 -0.207 0.000 0.842 1038 K CB 1.636 34.020 32.500 -0.193 0.000 1.099 1038 K HN 0.805 nan 8.250 nan 0.000 0.438 1039 Q N 4.426 124.113 119.800 -0.189 0.000 2.292 1039 Q HA 0.325 5.299 4.340 1.056 0.000 0.270 1039 Q C -1.435 174.509 176.000 -0.093 0.000 1.024 1039 Q CA -0.767 54.982 55.803 -0.091 0.000 0.768 1039 Q CB 1.517 30.269 28.738 0.023 0.000 1.250 1039 Q HN 0.601 nan 8.270 nan 0.000 0.447 1040 R N 3.386 123.863 120.500 -0.038 0.000 2.778 1040 R HA 0.531 5.505 4.340 1.056 0.000 0.277 1040 R C -2.546 173.771 176.300 0.029 0.000 0.977 1040 R CA -2.111 53.980 56.100 -0.016 0.000 0.950 1040 R CB 1.503 31.802 30.300 -0.000 0.000 1.165 1040 R HN 0.460 nan 8.270 nan 0.000 0.474 1041 P HA 0.003 nan 4.420 nan 0.000 0.262 1041 P C 0.313 177.649 177.300 0.059 0.000 1.199 1041 P CA 0.952 64.082 63.100 0.050 0.000 0.763 1041 P CB 0.569 32.292 31.700 0.038 0.000 0.790 1042 G N 2.875 111.723 108.800 0.079 0.000 2.153 1042 G HA2 -0.249 4.344 3.960 1.056 0.000 0.252 1042 G HA3 -0.249 4.344 3.960 1.056 0.000 0.252 1042 G C 0.492 175.445 174.900 0.088 0.000 0.994 1042 G CA -0.156 44.992 45.100 0.079 0.000 0.698 1042 G HN 0.535 nan 8.290 nan 0.000 0.521 1043 Q N -0.390 119.468 119.800 0.097 0.000 2.141 1043 Q HA 0.426 5.400 4.340 1.056 0.000 0.248 1043 Q C 1.592 177.666 176.000 0.124 0.000 0.834 1043 Q CA 0.586 56.447 55.803 0.096 0.000 1.096 1043 Q CB 0.385 29.164 28.738 0.067 0.000 1.189 1043 Q HN 1.524 nan 8.270 nan 0.000 0.471 1044 G N 1.635 110.550 108.800 0.192 0.000 2.614 1044 G HA2 -0.308 4.286 3.960 1.056 0.000 0.303 1044 G HA3 -0.308 4.286 3.960 1.056 0.000 0.303 1044 G C -0.349 174.574 174.900 0.038 0.000 1.270 1044 G CA 0.019 45.285 45.100 0.276 0.000 0.988 1044 G HN 0.325 nan 8.290 nan 0.000 0.551 1045 L N 0.279 121.449 121.223 -0.089 0.000 2.408 1045 L HA 0.598 5.571 4.340 1.056 0.000 0.268 1045 L C -0.419 176.370 176.870 -0.135 0.000 0.986 1045 L CA -0.607 53.990 54.840 -0.405 0.000 0.820 1045 L CB 2.288 43.631 42.059 -1.193 0.000 1.303 1045 L HN 0.655 nan 8.230 nan 0.000 0.411 1046 E N 1.752 121.933 120.200 -0.033 0.000 2.199 1046 E HA 0.156 5.139 4.350 1.056 0.000 0.265 1046 E C -1.643 175.107 176.600 0.251 0.000 0.882 1046 E CA -0.708 55.839 56.400 0.244 0.000 0.759 1046 E CB 2.504 32.400 29.700 0.327 0.000 1.148 1046 E HN 0.415 nan 8.360 nan 0.000 0.412 1047 W N 5.397 126.875 121.300 0.298 0.000 2.356 1047 W HA 0.207 5.451 4.660 0.973 0.000 0.311 1047 W C 0.012 176.576 176.519 0.074 0.000 1.328 1047 W CA -0.056 57.428 57.345 0.232 0.000 1.251 1047 W CB 0.330 29.997 29.460 0.345 0.000 1.280 1047 W HN 0.647 nan 8.180 nan 0.000 0.524 1048 I N 4.835 124.981 120.570 -0.707 0.000 2.385 1048 I HA 0.270 5.074 4.170 1.056 0.000 0.244 1048 I C 1.515 176.986 176.117 -1.077 0.000 1.089 1048 I CA 1.116 61.876 61.300 -0.900 0.000 1.410 1048 I CB -0.506 37.021 38.000 -0.788 0.000 1.117 1048 I HN 0.592 nan 8.210 nan 0.000 0.429 1049 G N 0.573 108.424 108.800 -1.582 0.000 2.325 1049 G HA2 0.478 5.071 3.960 1.056 0.000 0.295 1049 G HA3 0.478 5.071 3.960 1.056 0.000 0.295 1049 G C -1.576 172.846 174.900 -0.798 0.000 1.274 1049 G CA -0.778 43.410 45.100 -1.519 0.000 0.857 1049 G HN 0.283 nan 8.290 nan 0.000 0.499 1050 R N -1.282 118.990 120.500 -0.381 0.000 2.716 1050 R HA 0.845 5.819 4.340 1.056 0.000 0.271 1050 R C -1.185 175.175 176.300 0.100 0.000 1.028 1050 R CA -0.914 55.190 56.100 0.007 0.000 0.883 1050 R CB 1.588 31.976 30.300 0.147 0.000 1.250 1050 R HN 0.976 nan 8.270 nan 0.000 0.465 1051 I N -0.471 120.289 120.570 0.317 0.000 3.939 1051 I HA 0.566 5.370 4.170 1.056 0.000 0.268 1051 I C -2.480 173.772 176.117 0.225 0.000 1.087 1051 I CA -1.988 59.488 61.300 0.293 0.000 1.350 1051 I CB 2.795 40.876 38.000 0.135 0.000 1.285 1051 I HN 0.568 nan 8.210 nan 0.000 0.417 1052 P HA 0.257 nan 4.420 nan 0.000 0.427 1052 P C 0.830 178.030 177.300 -0.167 0.000 1.088 1052 P CA 0.574 63.518 63.100 -0.259 0.000 1.694 1052 P CB 0.859 32.227 31.700 -0.554 0.000 1.305 1053 G N 1.778 110.444 108.800 -0.222 0.000 2.469 1053 G HA2 -0.243 4.351 3.960 1.056 0.000 0.219 1053 G HA3 -0.243 4.351 3.960 1.056 0.000 0.219 1053 G C 0.724 175.562 174.900 -0.104 0.000 1.150 1053 G CA 1.868 46.877 45.100 -0.150 0.000 0.763 1053 G HN 0.374 nan 8.290 nan 0.000 0.561 1054 D N -3.032 117.295 120.400 -0.121 0.000 2.527 1054 D HA 0.299 5.573 4.640 1.056 0.000 0.224 1054 D C 1.456 177.731 176.300 -0.041 0.000 1.217 1054 D CA 0.530 54.489 54.000 -0.069 0.000 0.819 1054 D CB -0.386 40.372 40.800 -0.069 0.000 1.061 1054 D HN 0.538 nan 8.370 nan 0.000 0.515 1055 G N 0.551 109.322 108.800 -0.048 0.000 2.189 1055 G HA2 -0.318 4.276 3.960 1.056 0.000 0.267 1055 G HA3 -0.318 4.276 3.960 1.056 0.000 0.267 1055 G C -0.018 174.902 174.900 0.034 0.000 0.975 1055 G CA 0.218 45.319 45.100 0.001 0.000 0.644 1055 G HN 0.577 nan 8.290 nan 0.000 0.537 1056 D N 0.743 121.154 120.400 0.018 0.000 2.449 1056 D HA 0.518 5.792 4.640 1.056 0.000 0.236 1056 D C 0.300 176.725 176.300 0.208 0.000 1.149 1056 D CA 0.952 55.016 54.000 0.107 0.000 0.878 1056 D CB 0.679 41.545 40.800 0.109 0.000 1.198 1056 D HN 0.187 nan 8.370 nan 0.000 0.446 1057 S N 2.351 118.181 115.700 0.216 0.000 2.546 1057 S HA 0.516 5.620 4.470 1.056 0.000 0.274 1057 S C -1.077 173.583 174.600 0.101 0.000 1.121 1057 S CA -1.016 57.274 58.200 0.149 0.000 0.887 1057 S CB 1.396 64.642 63.200 0.077 0.000 1.094 1057 S HN 0.457 nan 8.310 nan 0.000 0.474 1058 N N 1.191 119.852 118.700 -0.065 0.000 2.258 1058 N HA 0.518 5.891 4.740 1.056 0.000 0.299 1058 N C -1.827 173.576 175.510 -0.179 0.000 1.047 1058 N CA -0.376 52.668 53.050 -0.010 0.000 0.814 1058 N CB 1.522 39.992 38.487 -0.027 0.000 1.413 1058 N HN 0.494 nan 8.380 nan 0.000 0.478 1059 Y N -0.102 120.216 120.300 0.029 0.000 2.485 1059 Y HA 0.297 5.484 4.550 1.061 0.000 0.345 1059 Y C 0.611 176.564 175.900 0.088 0.000 0.998 1059 Y CA -1.013 57.063 58.100 -0.040 0.000 1.059 1059 Y CB 1.342 39.796 38.460 -0.010 0.000 1.234 1059 Y HN 0.406 nan 8.280 nan 0.000 0.461 1060 N N 1.062 119.906 118.700 0.240 0.000 2.442 1060 N HA 0.030 5.404 4.740 1.056 0.000 0.265 1060 N C 1.143 176.879 175.510 0.376 0.000 1.138 1060 N CA 0.741 54.054 53.050 0.439 0.000 0.956 1060 N CB 1.615 40.430 38.487 0.547 0.000 1.067 1060 N HN 0.989 nan 8.380 nan 0.000 0.474 1061 G N 4.180 113.182 108.800 0.336 0.000 2.545 1061 G HA2 -0.298 4.295 3.960 1.056 0.000 0.222 1061 G HA3 -0.298 4.295 3.960 1.056 0.000 0.222 1061 G C 1.362 176.327 174.900 0.108 0.000 1.126 1061 G CA 0.706 45.943 45.100 0.228 0.000 0.754 1061 G HN 0.617 nan 8.290 nan 0.000 0.583 1062 K N -0.271 120.147 120.400 0.029 0.000 2.280 1062 K HA -0.028 4.926 4.320 1.056 0.000 0.202 1062 K C 1.440 177.740 176.600 -0.500 0.000 1.047 1062 K CA 0.760 56.839 56.287 -0.346 0.000 0.942 1062 K CB -0.205 31.912 32.500 -0.638 0.000 0.739 1062 K HN 0.541 nan 8.250 nan 0.000 0.457 1063 F N 0.260 120.222 119.950 0.019 0.000 2.688 1063 F HA 0.197 5.366 4.527 1.071 0.000 0.310 1063 F C 1.673 177.450 175.800 -0.039 0.000 1.098 1063 F CA -0.404 57.597 58.000 0.001 0.000 1.228 1063 F CB 0.285 39.299 39.000 0.023 0.000 1.042 1063 F HN -0.065 nan 8.300 nan 0.000 0.557 1064 E N 0.784 121.022 120.200 0.063 0.000 2.070 1064 E HA -0.204 4.779 4.350 1.056 0.000 0.197 1064 E C 2.415 178.895 176.600 -0.201 0.000 1.004 1064 E CA 1.455 57.769 56.400 -0.144 0.000 0.805 1064 E CB -0.366 29.268 29.700 -0.109 0.000 0.744 1064 E HN 0.500 nan 8.360 nan 0.000 0.451 1065 G N 0.555 109.289 108.800 -0.111 0.000 2.683 1065 G HA2 -0.169 4.424 3.960 1.056 0.000 0.213 1065 G HA3 -0.169 4.424 3.960 1.056 0.000 0.213 1065 G C 1.551 176.405 174.900 -0.078 0.000 1.142 1065 G CA 0.346 45.383 45.100 -0.106 0.000 0.793 1065 G HN 0.022 nan 8.290 nan 0.000 0.534 1066 K N 0.821 121.202 120.400 -0.033 0.000 2.067 1066 K HA 0.389 5.342 4.320 1.056 0.000 0.203 1066 K C 1.030 177.625 176.600 -0.008 0.000 1.048 1066 K CA 0.907 57.199 56.287 0.009 0.000 0.954 1066 K CB -0.115 32.444 32.500 0.099 0.000 0.737 1066 K HN 0.161 nan 8.250 nan 0.000 0.444 1067 A N 0.806 123.637 122.820 0.018 0.000 2.340 1067 A HA 0.651 5.604 4.320 1.056 0.000 0.331 1067 A C -1.058 176.522 177.584 -0.007 0.000 1.140 1067 A CA -0.753 51.264 52.037 -0.032 0.000 0.801 1067 A CB 0.796 19.771 19.000 -0.042 0.000 1.234 1067 A HN 0.187 nan 8.150 nan 0.000 0.469 1068 I N 2.558 123.105 120.570 -0.038 0.000 2.447 1068 I HA 0.326 5.129 4.170 1.056 0.000 0.287 1068 I C -0.750 175.370 176.117 0.005 0.000 1.023 1068 I CA -0.205 61.115 61.300 0.033 0.000 1.083 1068 I CB 1.247 39.221 38.000 -0.043 0.000 1.245 1068 I HN 0.529 nan 8.210 nan 0.000 0.434 1069 L N 6.210 127.507 121.223 0.123 0.000 2.307 1069 L HA 0.714 5.687 4.340 1.056 0.000 0.284 1069 L C 0.420 177.338 176.870 0.080 0.000 1.023 1069 L CA -0.353 54.473 54.840 -0.023 0.000 0.810 1069 L CB 1.849 43.840 42.059 -0.114 0.000 1.231 1069 L HN 0.691 nan 8.230 nan 0.000 0.423 1070 T N -0.382 114.244 114.554 0.119 0.000 2.838 1070 T HA 0.928 5.911 4.350 1.056 0.000 0.292 1070 T C -0.819 174.053 174.700 0.288 0.000 1.113 1070 T CA -0.878 61.322 62.100 0.166 0.000 1.008 1070 T CB 2.409 71.344 68.868 0.112 0.000 1.259 1070 T HN 0.796 nan 8.240 nan 0.000 0.520 1071 A N 0.502 123.494 122.820 0.287 0.000 2.566 1071 A HA 0.663 5.616 4.320 1.056 0.000 0.297 1071 A C -1.933 175.853 177.584 0.336 0.000 1.059 1071 A CA -0.752 51.518 52.037 0.389 0.000 0.691 1071 A CB 1.783 20.992 19.000 0.349 0.000 1.282 1071 A HN 0.899 nan 8.150 nan 0.000 0.401 1072 D N 1.283 121.904 120.400 0.369 0.000 2.427 1072 D HA 0.421 5.695 4.640 1.056 0.000 0.226 1072 D C 0.859 177.297 176.300 0.230 0.000 1.076 1072 D CA -0.294 53.854 54.000 0.246 0.000 0.849 1072 D CB 1.058 41.995 40.800 0.227 0.000 1.052 1072 D HN 0.434 nan 8.370 nan 0.000 0.515 1073 K N 1.169 121.702 120.400 0.222 0.000 2.063 1073 K HA -0.149 4.804 4.320 1.056 0.000 0.208 1073 K C 1.925 178.595 176.600 0.117 0.000 1.048 1073 K CA 1.560 57.980 56.287 0.222 0.000 0.928 1073 K CB -0.039 32.544 32.500 0.138 0.000 0.713 1073 K HN 0.495 nan 8.250 nan 0.000 0.442 1074 S N 0.734 116.474 115.700 0.068 0.000 2.382 1074 S HA -0.122 4.982 4.470 1.056 0.000 0.228 1074 S C 1.921 176.507 174.600 -0.023 0.000 1.027 1074 S CA 1.438 59.653 58.200 0.026 0.000 0.991 1074 S CB -0.245 62.971 63.200 0.027 0.000 0.823 1074 S HN 0.295 nan 8.310 nan 0.000 0.469 1075 S N -0.248 115.422 115.700 -0.050 0.000 2.554 1075 S HA 0.390 5.494 4.470 1.056 0.000 0.226 1075 S C 0.441 174.869 174.600 -0.286 0.000 0.980 1075 S CA 0.089 58.218 58.200 -0.118 0.000 0.939 1075 S CB -0.290 62.872 63.200 -0.063 0.000 0.832 1075 S HN 0.347 nan 8.310 nan 0.000 0.486 1076 S N 1.277 116.733 115.700 -0.406 0.000 3.559 1076 S HA -0.121 4.983 4.470 1.056 0.000 0.369 1076 S C -0.156 173.625 174.600 -1.365 0.000 0.987 1076 S CA 1.000 58.564 58.200 -1.059 0.000 1.187 1076 S CB -1.954 60.850 63.200 -0.659 0.000 0.914 1076 S HN 0.811 nan 8.310 nan 0.000 0.480 1077 T N 1.418 115.416 114.554 -0.926 0.000 2.841 1077 T HA 0.704 5.688 4.350 1.056 0.000 0.285 1077 T C -0.037 174.503 174.700 -0.267 0.000 0.991 1077 T CA 0.017 61.752 62.100 -0.609 0.000 0.966 1077 T CB 1.887 70.477 68.868 -0.463 0.000 0.962 1077 T HN 0.532 nan 8.240 nan 0.000 0.438 1078 A N 3.025 125.788 122.820 -0.095 0.000 2.324 1078 A HA 0.852 5.806 4.320 1.056 0.000 0.330 1078 A C -1.466 176.167 177.584 0.081 0.000 1.165 1078 A CA -0.627 51.575 52.037 0.276 0.000 0.813 1078 A CB 0.596 19.908 19.000 0.519 0.000 1.197 1078 A HN 0.799 nan 8.150 nan 0.000 0.484 1079 Y N 0.123 120.592 120.300 0.283 0.000 2.536 1079 Y HA 0.683 5.868 4.550 1.058 0.000 0.347 1079 Y C -0.018 175.719 175.900 -0.273 0.000 1.000 1079 Y CA -0.715 57.426 58.100 0.069 0.000 1.051 1079 Y CB 2.400 40.862 38.460 0.003 0.000 1.259 1079 Y HN 0.709 nan 8.280 nan 0.000 0.468 1080 M N 3.049 122.380 119.600 -0.448 0.000 2.204 1080 M HA 0.387 5.500 4.480 1.056 0.000 0.293 1080 M C -1.619 174.418 176.300 -0.439 0.000 0.994 1080 M CA -0.338 54.507 55.300 -0.758 0.000 0.925 1080 M CB 1.800 33.416 32.600 -1.641 0.000 1.577 1080 M HN 0.836 nan 8.290 nan 0.000 0.439 1081 Q N 3.395 123.017 119.800 -0.297 0.000 2.241 1081 Q HA 0.801 5.775 4.340 1.056 0.000 0.262 1081 Q C -2.000 173.868 176.000 -0.220 0.000 1.014 1081 Q CA -0.803 54.870 55.803 -0.216 0.000 0.885 1081 Q CB 1.790 30.442 28.738 -0.142 0.000 1.311 1081 Q HN 0.745 nan 8.270 nan 0.000 0.461 1082 L N 1.079 122.293 121.223 -0.016 0.000 2.703 1082 L HA 0.329 5.302 4.340 1.056 0.000 0.257 1082 L C -0.629 176.245 176.870 0.006 0.000 0.923 1082 L CA -0.213 54.627 54.840 -0.001 0.000 0.936 1082 L CB 1.778 43.835 42.059 -0.003 0.000 1.482 1082 L HN 0.924 nan 8.230 nan 0.000 0.432 1083 T N -2.690 111.875 114.554 0.019 0.000 2.888 1083 T HA 0.507 5.490 4.350 1.056 0.000 0.288 1083 T C 1.008 175.726 174.700 0.030 0.000 1.063 1083 T CA 0.147 62.257 62.100 0.017 0.000 1.010 1083 T CB 1.507 70.382 68.868 0.010 0.000 1.214 1083 T HN 0.596 nan 8.240 nan 0.000 0.533 1084 S N -0.228 115.487 115.700 0.025 0.000 2.469 1084 S HA -0.073 5.030 4.470 1.056 0.000 0.238 1084 S C 1.771 176.395 174.600 0.039 0.000 0.998 1084 S CA 0.834 59.052 58.200 0.030 0.000 0.957 1084 S CB -0.931 62.282 63.200 0.021 0.000 0.764 1084 S HN 0.566 nan 8.310 nan 0.000 0.514 1085 V N 2.183 122.121 119.914 0.039 0.000 3.041 1085 V HA -0.038 4.716 4.120 1.056 0.000 0.260 1085 V C 1.558 177.706 176.094 0.089 0.000 1.105 1085 V CA 1.416 63.744 62.300 0.047 0.000 1.125 1085 V CB -0.550 31.290 31.823 0.027 0.000 0.730 1085 V HN 0.470 nan 8.190 nan 0.000 0.479 1086 D N -0.317 120.150 120.400 0.111 0.000 2.340 1086 D HA 0.058 5.331 4.640 1.056 0.000 0.220 1086 D C 0.877 177.309 176.300 0.220 0.000 1.039 1086 D CA 0.238 54.358 54.000 0.201 0.000 0.866 1086 D CB 0.246 41.142 40.800 0.160 0.000 0.913 1086 D HN 0.309 nan 8.370 nan 0.000 0.523 1087 S N 0.745 116.517 115.700 0.120 0.000 2.465 1087 S HA 0.483 5.587 4.470 1.056 0.000 0.280 1087 S C 0.277 174.901 174.600 0.040 0.000 1.232 1087 S CA -0.288 57.967 58.200 0.092 0.000 1.066 1087 S CB 0.907 64.139 63.200 0.052 0.000 0.929 1087 S HN 0.353 nan 8.310 nan 0.000 0.494 1088 A N 3.426 126.250 122.820 0.007 0.000 2.438 1088 A HA 0.643 5.597 4.320 1.056 0.000 0.301 1088 A C -1.549 175.895 177.584 -0.234 0.000 1.101 1088 A CA -0.680 51.246 52.037 -0.185 0.000 0.621 1088 A CB 0.618 19.370 19.000 -0.412 0.000 1.350 1088 A HN 0.498 nan 8.150 nan 0.000 0.496 1089 V N 0.759 120.474 119.914 -0.332 0.000 2.398 1089 V HA 0.542 5.295 4.120 1.056 0.000 0.286 1089 V C -1.364 174.443 176.094 -0.479 0.000 1.026 1089 V CA -0.190 61.925 62.300 -0.309 0.000 0.868 1089 V CB 0.897 32.545 31.823 -0.292 0.000 0.982 1089 V HN 0.651 nan 8.190 nan 0.000 0.443 1090 Y N 4.307 124.481 120.300 -0.211 0.000 2.352 1090 Y HA 0.676 5.860 4.550 1.056 0.000 0.339 1090 Y C -0.290 175.514 175.900 -0.160 0.000 0.992 1090 Y CA -0.630 57.432 58.100 -0.062 0.000 1.100 1090 Y CB 1.483 39.983 38.460 0.067 0.000 1.192 1090 Y HN 0.495 nan 8.280 nan 0.000 0.458 1091 F N 1.970 122.027 119.950 0.178 0.000 2.492 1091 F HA 0.635 5.862 4.527 1.167 0.000 0.327 1091 F C 0.031 175.686 175.800 -0.242 0.000 1.079 1091 F CA -1.215 56.808 58.000 0.038 0.000 0.967 1091 F CB 1.209 40.298 39.000 0.149 0.000 1.169 1091 F HN 0.511 nan 8.300 nan 0.000 0.472 1092 c N 0.950 119.349 118.600 -0.336 0.000 2.397 1092 c HA 1.006 6.210 4.570 1.056 0.000 0.343 1092 c C -0.366 173.393 174.090 -0.552 0.000 1.188 1092 c CA -0.905 54.869 56.329 -0.925 0.000 1.992 1092 c CB 0.455 42.171 42.510 -1.324 0.000 2.358 1092 c HN 1.116 nan 8.230 nan 0.000 0.518 1093 A N 2.949 125.392 122.820 -0.627 0.000 2.513 1093 A HA 0.776 5.730 4.320 1.056 0.000 0.296 1093 A C -0.470 176.898 177.584 -0.360 0.000 1.052 1093 A CA -0.486 51.179 52.037 -0.619 0.000 0.714 1093 A CB 1.129 19.271 19.000 -1.431 0.000 1.279 1093 A HN 1.170 nan 8.150 nan 0.000 0.397 1094 R N 1.174 121.580 120.500 -0.155 0.000 2.573 1094 R HA 0.838 5.811 4.340 1.056 0.000 0.272 1094 R C -0.641 175.661 176.300 0.003 0.000 1.009 1094 R CA 0.485 56.565 56.100 -0.035 0.000 1.059 1094 R CB 1.258 31.577 30.300 0.031 0.000 1.112 1094 R HN 1.307 nan 8.270 nan 0.000 0.517 1095 S N -0.054 115.693 115.700 0.078 0.000 2.564 1095 S HA 0.610 5.713 4.470 1.056 0.000 0.274 1095 S C 0.024 174.714 174.600 0.151 0.000 1.124 1095 S CA -0.533 57.721 58.200 0.090 0.000 0.869 1095 S CB 1.579 64.824 63.200 0.076 0.000 1.105 1095 S HN 0.885 nan 8.310 nan 0.000 0.472 1096 G N 0.079 108.944 108.800 0.108 0.000 2.611 1096 G HA2 0.448 5.042 3.960 1.056 0.000 0.273 1096 G HA3 0.448 5.042 3.960 1.056 0.000 0.273 1096 G C 0.476 175.494 174.900 0.197 0.000 1.305 1096 G CA -0.963 44.200 45.100 0.104 0.000 1.010 1096 G HN 0.773 nan 8.290 nan 0.000 0.509 1097 L N -0.723 120.589 121.223 0.148 0.000 2.558 1097 L HA 0.236 5.209 4.340 1.056 0.000 0.225 1097 L C 1.803 178.786 176.870 0.187 0.000 1.128 1097 L CA 0.358 55.331 54.840 0.222 0.000 0.868 1097 L CB -0.130 41.988 42.059 0.098 0.000 1.006 1097 L HN 0.325 nan 8.230 nan 0.000 0.454 1098 L N -1.767 119.525 121.223 0.116 0.000 2.858 1098 L HA 0.194 5.168 4.340 1.056 0.000 0.251 1098 L C 1.665 178.580 176.870 0.076 0.000 1.149 1098 L CA -0.034 54.859 54.840 0.090 0.000 0.955 1098 L CB 0.375 42.469 42.059 0.060 0.000 1.289 1098 L HN 0.149 nan 8.230 nan 0.000 0.542 1099 R N -0.517 120.007 120.500 0.039 0.000 2.366 1099 R HA 0.425 5.398 4.340 1.056 0.000 0.113 1099 R C -0.338 175.962 176.300 0.001 0.000 1.519 1099 R CA -0.697 55.394 56.100 -0.015 0.000 1.310 1099 R CB 0.195 30.312 30.300 -0.305 0.000 1.109 1099 R HN -0.083 nan 8.270 nan 0.000 0.432 1100 M N 2.553 122.030 119.600 -0.205 0.000 2.111 1100 M HA 0.054 5.168 4.480 1.056 0.000 0.351 1100 M C 0.527 176.804 176.300 -0.037 0.000 1.214 1100 M CA -0.011 55.189 55.300 -0.167 0.000 1.120 1100 M CB 1.148 33.503 32.600 -0.408 0.000 1.443 1100 M HN 0.368 nan 8.290 nan 0.000 0.429 1101 D N 2.329 122.730 120.400 0.001 0.000 2.087 1101 D HA -0.195 5.079 4.640 1.056 0.000 0.192 1101 D C -0.471 176.093 176.300 0.440 0.000 0.993 1101 D CA 1.694 55.853 54.000 0.264 0.000 0.828 1101 D CB 0.287 41.221 40.800 0.222 0.000 0.968 1101 D HN 0.483 nan 8.370 nan 0.000 0.448 1102 Y N -1.088 119.325 120.300 0.189 0.000 2.462 1102 Y HA 0.375 5.568 4.550 1.072 0.000 0.346 1102 Y C -1.243 174.769 175.900 0.186 0.000 0.976 1102 Y CA -1.024 57.226 58.100 0.250 0.000 1.044 1102 Y CB 1.179 39.726 38.460 0.145 0.000 1.230 1102 Y HN -0.175 nan 8.280 nan 0.000 0.455 1103 W N 3.376 124.406 121.300 -0.449 0.000 2.689 1103 W HA 0.681 4.844 4.660 -0.829 0.000 0.340 1103 W C 0.282 176.685 176.519 -0.194 0.000 1.060 1103 W CA -0.986 56.207 57.345 -0.253 0.000 1.218 1103 W CB 1.492 30.782 29.460 -0.283 0.000 1.410 1103 W HN 0.799 nan 8.180 nan 0.000 0.528 1104 G N 1.209 110.133 108.800 0.208 0.000 2.621 1104 G HA2 0.194 4.788 3.960 1.056 0.000 0.271 1104 G HA3 0.194 4.788 3.960 1.056 0.000 0.271 1104 G C 0.648 175.709 174.900 0.268 0.000 1.236 1104 G CA -0.365 44.844 45.100 0.181 0.000 0.958 1104 G HN 0.538 nan 8.290 nan 0.000 0.512 1105 Q N -0.356 119.547 119.800 0.172 0.000 2.451 1105 Q HA 0.251 5.225 4.340 1.056 0.000 0.206 1105 Q C 0.805 176.855 176.000 0.084 0.000 0.947 1105 Q CA 0.960 56.862 55.803 0.165 0.000 0.937 1105 Q CB -0.178 28.611 28.738 0.085 0.000 1.025 1105 Q HN 1.770 nan 8.270 nan 0.000 0.511 1106 G N 0.206 108.948 108.800 -0.098 0.000 2.675 1106 G HA2 -0.131 4.462 3.960 1.056 0.000 0.686 1106 G HA3 -0.131 4.462 3.960 1.056 0.000 0.686 1106 G C -0.958 173.765 174.900 -0.295 0.000 1.215 1106 G CA -0.274 44.437 45.100 -0.647 0.000 0.777 1106 G HN 0.185 nan 8.290 nan 0.000 0.638 1107 T N 0.932 115.341 114.554 -0.242 0.000 2.840 1107 T HA 0.620 5.604 4.350 1.056 0.000 0.287 1107 T C 0.225 174.910 174.700 -0.025 0.000 0.991 1107 T CA 0.259 62.324 62.100 -0.058 0.000 0.964 1107 T CB 1.603 70.503 68.868 0.053 0.000 0.954 1107 T HN 1.226 nan 8.240 nan 0.000 0.438 1108 S N 2.800 118.487 115.700 -0.023 0.000 2.489 1108 S HA 0.526 5.630 4.470 1.056 0.000 0.277 1108 S C -0.324 174.312 174.600 0.059 0.000 1.230 1108 S CA -0.497 57.706 58.200 0.004 0.000 1.053 1108 S CB 0.143 63.334 63.200 -0.014 0.000 0.955 1108 S HN 0.488 nan 8.310 nan 0.000 0.488 1109 V N 5.903 125.886 119.914 0.115 0.000 2.376 1109 V HA 0.378 5.131 4.120 1.056 0.000 0.287 1109 V C -0.122 176.029 176.094 0.095 0.000 1.015 1109 V CA -0.660 61.712 62.300 0.120 0.000 0.834 1109 V CB 1.602 33.541 31.823 0.193 0.000 1.001 1109 V HN 0.942 nan 8.190 nan 0.000 0.428 1110 T N 4.615 119.201 114.554 0.054 0.000 2.771 1110 T HA 0.522 5.505 4.350 1.056 0.000 0.281 1110 T C -0.149 174.572 174.700 0.036 0.000 0.982 1110 T CA -0.358 61.767 62.100 0.042 0.000 0.978 1110 T CB 1.584 70.468 68.868 0.027 0.000 0.930 1110 T HN 0.299 nan 8.240 nan 0.000 0.447 1111 V N 3.361 123.297 119.914 0.038 0.000 2.394 1111 V HA 0.663 5.416 4.120 1.056 0.000 0.282 1111 V C 0.213 176.319 176.094 0.021 0.000 1.031 1111 V CA -0.487 61.829 62.300 0.028 0.000 0.881 1111 V CB 1.441 33.283 31.823 0.033 0.000 0.982 1111 V HN 0.918 nan 8.190 nan 0.000 0.451 1112 S N 3.695 119.403 115.700 0.014 0.000 2.571 1112 S HA 0.789 5.892 4.470 1.056 0.000 0.284 1112 S C 0.066 174.670 174.600 0.007 0.000 1.128 1112 S CA 0.176 58.383 58.200 0.011 0.000 0.970 1112 S CB 1.515 64.721 63.200 0.010 0.000 1.039 1112 S HN 1.124 nan 8.310 nan 0.000 0.485 1113 S N 0.000 115.704 115.700 0.007 0.000 2.498 1113 S HA 0.000 5.104 4.470 1.056 0.000 0.327 1113 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1113 S CB 0.000 63.203 63.200 0.004 0.000 0.593 1113 S HN 0.000 nan 8.310 nan 0.000 0.517