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_G 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 XXXXQLQQSG 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 0.000 175.915 175.900 0.025 0.000 1.272 -1 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 -1 Y CB 0.000 38.475 38.460 0.024 0.000 1.050 0 K N 3.967 123.903 120.400 -0.773 0.000 2.557 0 K HA 0.609 4.932 4.320 0.006 0.000 0.257 0 K C -2.142 174.044 176.600 -0.690 0.000 0.933 0 K CA -0.159 55.815 56.287 -0.522 0.000 0.820 0 K CB 1.501 33.860 32.500 -0.235 0.000 1.330 0 K HN 0.818 nan 8.250 nan 0.000 0.432 1 D N 2.026 122.190 120.400 -0.393 0.000 2.768 1 D HA 0.333 4.977 4.640 0.006 0.000 0.327 1 D C -0.892 175.376 176.300 -0.054 0.000 1.302 1 D CA -0.544 53.326 54.000 -0.217 0.000 0.897 1 D CB 0.400 41.130 40.800 -0.116 0.000 1.420 1 D HN 0.395 nan 8.370 nan 0.000 0.494 2 I N 0.457 121.025 120.570 -0.003 0.000 2.321 2 I HA 0.250 4.423 4.170 0.006 0.000 0.291 2 I C -0.370 175.784 176.117 0.062 0.000 0.998 2 I CA -0.699 60.615 61.300 0.023 0.000 1.227 2 I CB 1.352 39.361 38.000 0.014 0.000 1.368 2 I HN 0.151 nan 8.210 nan 0.000 0.466 3 Q N 6.231 126.076 119.800 0.075 0.000 2.261 3 Q HA 0.510 4.853 4.340 0.006 0.000 0.252 3 Q C -0.775 175.276 176.000 0.084 0.000 0.915 3 Q CA -0.165 55.699 55.803 0.101 0.000 0.915 3 Q CB 1.371 30.172 28.738 0.105 0.000 1.204 3 Q HN 0.401 nan 8.270 nan 0.000 0.421 4 M N 1.665 121.324 119.600 0.098 0.000 2.294 4 M HA 0.480 4.963 4.480 0.006 0.000 0.335 4 M C -0.751 175.613 176.300 0.106 0.000 1.079 4 M CA -0.343 55.006 55.300 0.082 0.000 0.982 4 M CB 1.556 34.194 32.600 0.064 0.000 1.651 4 M HN 0.543 nan 8.290 nan 0.000 0.437 5 T N 2.896 117.508 114.554 0.096 0.000 2.876 5 T HA 0.562 4.915 4.350 0.006 0.000 0.289 5 T C -0.399 174.366 174.700 0.109 0.000 1.014 5 T CA -0.703 61.459 62.100 0.103 0.000 0.986 5 T CB 1.884 70.805 68.868 0.089 0.000 1.021 5 T HN 0.513 nan 8.240 nan 0.000 0.458 6 Q N 1.529 121.397 119.800 0.112 0.000 2.771 6 Q HA 0.248 4.592 4.340 0.006 0.000 0.247 6 Q C 0.554 176.608 176.000 0.090 0.000 0.986 6 Q CA -0.338 55.535 55.803 0.117 0.000 0.713 6 Q CB 1.054 29.870 28.738 0.129 0.000 1.241 6 Q HN 0.693 nan 8.270 nan 0.000 0.488 7 T N -0.236 114.366 114.554 0.079 0.000 2.803 7 T HA -0.090 4.263 4.350 0.006 0.000 0.269 7 T C 0.847 175.578 174.700 0.051 0.000 1.052 7 T CA 1.252 63.389 62.100 0.061 0.000 1.136 7 T CB 0.091 68.991 68.868 0.053 0.000 0.864 7 T HN 0.342 nan 8.240 nan 0.000 0.467 8 T N 1.980 116.565 114.554 0.052 0.000 2.733 8 T HA 0.326 4.679 4.350 0.006 0.000 0.294 8 T C 1.188 175.910 174.700 0.037 0.000 0.956 8 T CA -0.406 61.716 62.100 0.038 0.000 0.987 8 T CB 1.269 70.155 68.868 0.029 0.000 0.920 8 T HN 0.305 nan 8.240 nan 0.000 0.470 9 S N 1.657 117.374 115.700 0.029 0.000 2.502 9 S HA 0.237 4.711 4.470 0.006 0.000 0.215 9 S C 0.884 175.490 174.600 0.010 0.000 1.009 9 S CA -0.450 57.762 58.200 0.020 0.000 0.908 9 S CB 0.348 63.565 63.200 0.027 0.000 0.801 9 S HN 0.491 nan 8.310 nan 0.000 0.505 10 S N 0.488 116.197 115.700 0.014 0.000 2.536 10 S HA 0.761 5.234 4.470 0.006 0.000 0.287 10 S C -1.667 172.938 174.600 0.007 0.000 1.101 10 S CA -0.668 57.538 58.200 0.011 0.000 0.950 10 S CB 1.563 64.771 63.200 0.013 0.000 1.056 10 S HN 0.406 nan 8.310 nan 0.000 0.481 11 L N 3.580 124.806 121.223 0.005 0.000 2.505 11 L HA 0.715 5.059 4.340 0.006 0.000 0.266 11 L C -0.886 175.981 176.870 -0.005 0.000 0.954 11 L CA 0.053 54.889 54.840 -0.006 0.000 0.852 11 L CB 2.010 44.057 42.059 -0.020 0.000 1.282 11 L HN 0.650 nan 8.230 nan 0.000 0.403 12 S N 3.722 119.416 115.700 -0.010 0.000 2.498 12 S HA 0.987 5.461 4.470 0.006 0.000 0.317 12 S C -0.621 173.968 174.600 -0.020 0.000 1.090 12 S CA 0.340 58.534 58.200 -0.009 0.000 1.089 12 S CB 0.972 64.169 63.200 -0.005 0.000 0.997 12 S HN 1.136 nan 8.310 nan 0.000 0.470 13 A N 3.515 126.321 122.820 -0.022 0.000 2.552 13 A HA 0.900 5.223 4.320 0.006 0.000 0.288 13 A C -0.743 176.824 177.584 -0.028 0.000 1.193 13 A CA -0.746 51.272 52.037 -0.033 0.000 0.713 13 A CB 1.380 20.348 19.000 -0.052 0.000 1.305 13 A HN 0.704 nan 8.150 nan 0.000 0.424 14 S N -0.283 115.396 115.700 -0.035 0.000 2.578 14 S HA 0.609 5.082 4.470 0.006 0.000 0.301 14 S C -0.312 174.265 174.600 -0.038 0.000 1.091 14 S CA -0.567 57.615 58.200 -0.030 0.000 1.032 14 S CB 1.052 64.235 63.200 -0.028 0.000 1.064 14 S HN 0.554 nan 8.310 nan 0.000 0.508 15 L N 2.066 123.271 121.223 -0.031 0.000 2.525 15 L HA 0.306 4.650 4.340 0.006 0.000 0.278 15 L C 1.555 178.399 176.870 -0.043 0.000 1.218 15 L CA 0.770 55.589 54.840 -0.035 0.000 0.878 15 L CB -0.311 41.734 42.059 -0.023 0.000 1.127 15 L HN 1.114 nan 8.230 nan 0.000 0.492 16 G N 1.306 110.072 108.800 -0.056 0.000 2.241 16 G HA2 -0.225 3.739 3.960 0.006 0.000 0.244 16 G HA3 -0.225 3.739 3.960 0.006 0.000 0.244 16 G C 0.130 174.987 174.900 -0.071 0.000 0.998 16 G CA -0.161 44.904 45.100 -0.059 0.000 0.621 16 G HN 0.609 nan 8.290 nan 0.000 0.519 17 D N 0.188 120.543 120.400 -0.075 0.000 2.360 17 D HA 0.448 5.091 4.640 0.006 0.000 0.242 17 D C 0.839 177.071 176.300 -0.113 0.000 1.184 17 D CA -0.140 53.810 54.000 -0.083 0.000 0.930 17 D CB 0.664 41.419 40.800 -0.076 0.000 1.161 17 D HN 0.486 nan 8.370 nan 0.000 0.447 18 R N 0.805 121.237 120.500 -0.113 0.000 2.229 18 R HA 0.446 4.789 4.340 0.006 0.000 0.328 18 R C -1.335 174.875 176.300 -0.150 0.000 1.009 18 R CA -0.500 55.515 56.100 -0.140 0.000 0.864 18 R CB 0.498 30.727 30.300 -0.119 0.000 1.085 18 R HN 0.132 nan 8.270 nan 0.000 0.453 19 V N 3.481 123.275 119.914 -0.200 0.000 2.667 19 V HA 0.484 4.607 4.120 0.006 0.000 0.308 19 V C -0.358 175.591 176.094 -0.241 0.000 1.048 19 V CA -0.572 61.604 62.300 -0.207 0.000 0.928 19 V CB 2.336 34.018 31.823 -0.236 0.000 1.004 19 V HN 0.877 nan 8.190 nan 0.000 0.444 20 T N 2.895 117.326 114.554 -0.204 0.000 2.879 20 T HA 0.559 4.913 4.350 0.006 0.000 0.290 20 T C -0.797 173.790 174.700 -0.188 0.000 0.993 20 T CA -0.394 61.581 62.100 -0.209 0.000 0.975 20 T CB 1.699 70.482 68.868 -0.141 0.000 0.981 20 T HN 0.335 nan 8.240 nan 0.000 0.439 21 V N 3.080 122.843 119.914 -0.252 0.000 2.417 21 V HA 0.573 4.697 4.120 0.006 0.000 0.291 21 V C 0.083 176.189 176.094 0.021 0.000 1.024 21 V CA -0.623 61.594 62.300 -0.137 0.000 0.861 21 V CB 1.756 33.444 31.823 -0.225 0.000 0.985 21 V HN 0.984 nan 8.190 nan 0.000 0.436 22 S N 2.712 118.505 115.700 0.155 0.000 2.638 22 S HA 0.744 5.218 4.470 0.006 0.000 0.298 22 S C -0.579 174.224 174.600 0.338 0.000 1.111 22 S CA -0.565 57.776 58.200 0.235 0.000 1.027 22 S CB 1.832 65.105 63.200 0.120 0.000 1.064 22 S HN 0.964 nan 8.310 nan 0.000 0.525 23 c N 2.159 120.953 118.600 0.324 0.000 2.985 23 c HA 0.669 5.242 4.570 0.006 0.000 0.332 23 c C -1.597 172.613 174.090 0.199 0.000 1.164 23 c CA -0.587 55.881 56.329 0.231 0.000 1.347 23 c CB 0.809 43.404 42.510 0.141 0.000 1.764 23 c HN 1.025 nan 8.230 nan 0.000 0.489 24 R N 3.166 123.751 120.500 0.142 0.000 2.621 24 R HA 0.759 5.103 4.340 0.006 0.000 0.292 24 R C -0.495 175.872 176.300 0.111 0.000 0.969 24 R CA -0.298 55.883 56.100 0.134 0.000 0.887 24 R CB 2.076 32.434 30.300 0.096 0.000 1.180 24 R HN 0.907 nan 8.270 nan 0.000 0.450 25 A N 0.812 123.709 122.820 0.127 0.000 2.306 25 A HA 0.305 4.628 4.320 0.006 0.000 0.330 25 A C 0.962 178.592 177.584 0.077 0.000 1.146 25 A CA -0.578 51.510 52.037 0.084 0.000 0.827 25 A CB 1.070 20.120 19.000 0.084 0.000 1.178 25 A HN 0.862 nan 8.150 nan 0.000 0.490 26 S N 0.148 115.885 115.700 0.061 0.000 2.515 26 S HA 0.049 4.523 4.470 0.006 0.000 0.231 26 S C 0.542 175.170 174.600 0.047 0.000 0.987 26 S CA 0.956 59.189 58.200 0.054 0.000 0.936 26 S CB -0.534 62.697 63.200 0.051 0.000 0.766 26 S HN 1.002 nan 8.310 nan 0.000 0.528 27 Q N -0.617 119.214 119.800 0.051 0.000 2.687 27 Q HA 0.354 4.697 4.340 0.006 0.000 0.295 27 Q C -2.007 174.032 176.000 0.064 0.000 0.920 27 Q CA -1.039 54.792 55.803 0.047 0.000 0.766 27 Q CB 0.170 28.928 28.738 0.033 0.000 1.467 27 Q HN -0.017 nan 8.270 nan 0.000 0.415 28 D N 1.543 121.981 120.400 0.062 0.000 2.520 28 D HA 0.010 4.653 4.640 0.006 0.000 0.243 28 D C 0.542 176.897 176.300 0.093 0.000 1.160 28 D CA 0.377 54.427 54.000 0.084 0.000 0.877 28 D CB 0.485 41.323 40.800 0.063 0.000 1.150 28 D HN 0.568 nan 8.370 nan 0.000 0.494 29 I N 0.069 120.715 120.570 0.127 0.000 3.927 29 I HA 0.271 4.444 4.170 0.006 0.000 0.332 29 I C 0.300 176.515 176.117 0.164 0.000 1.485 29 I CA -0.710 60.647 61.300 0.094 0.000 1.131 29 I CB -0.048 37.945 38.000 -0.012 0.000 1.092 29 I HN 0.231 nan 8.210 nan 0.000 0.410 30 R N 2.504 123.107 120.500 0.173 0.000 3.301 30 R HA -0.238 4.105 4.340 0.006 0.000 0.249 30 R C 0.105 176.428 176.300 0.038 0.000 0.964 30 R CA 0.738 56.939 56.100 0.169 0.000 0.653 30 R CB -2.171 28.292 30.300 0.272 0.000 1.043 30 R HN 0.695 nan 8.270 nan 0.000 0.454 31 N N -2.776 115.913 118.700 -0.018 0.000 2.900 31 N HA -0.246 4.497 4.740 0.006 0.000 0.240 31 N C -0.755 174.397 175.510 -0.597 0.000 0.953 31 N CA 1.833 54.676 53.050 -0.345 0.000 0.950 31 N CB -0.937 37.082 38.487 -0.779 0.000 1.102 31 N HN 0.489 nan 8.380 nan 0.000 0.593 32 Y N 1.175 121.342 120.300 -0.222 0.000 2.623 32 Y HA 0.323 4.875 4.550 0.003 0.000 0.341 32 Y C 0.657 176.296 175.900 -0.435 0.000 1.292 32 Y CA 0.006 57.974 58.100 -0.220 0.000 1.840 32 Y CB 0.274 38.642 38.460 -0.154 0.000 1.865 32 Y HN 0.082 nan 8.280 nan 0.000 0.440 33 L N 3.547 124.490 121.223 -0.467 0.000 2.376 33 L HA 0.530 4.873 4.340 0.006 0.000 0.275 33 L C -1.439 175.181 176.870 -0.417 0.000 0.987 33 L CA -0.377 54.106 54.840 -0.595 0.000 0.828 33 L CB 1.153 42.564 42.059 -1.079 0.000 1.249 33 L HN 0.418 nan 8.230 nan 0.000 0.409 34 N N 4.068 122.545 118.700 -0.371 0.000 2.430 34 N HA 0.467 5.211 4.740 0.006 0.000 0.298 34 N C -1.493 173.809 175.510 -0.346 0.000 1.130 34 N CA -0.188 52.749 53.050 -0.188 0.000 0.894 34 N CB 1.561 40.002 38.487 -0.077 0.000 1.209 34 N HN 0.512 nan 8.380 nan 0.000 0.503 35 W N 0.760 122.015 121.300 -0.073 0.000 2.656 35 W HA 0.451 5.114 4.660 0.005 0.000 0.327 35 W C -0.772 175.666 176.519 -0.136 0.000 1.041 35 W CA -0.522 56.831 57.345 0.014 0.000 1.229 35 W CB 0.968 30.485 29.460 0.096 0.000 1.397 35 W HN 0.373 nan 8.180 nan 0.000 0.479 36 Y N 1.093 121.682 120.300 0.482 0.000 2.536 36 Y HA 0.408 4.961 4.550 0.005 0.000 0.347 36 Y C -0.174 175.798 175.900 0.120 0.000 1.000 36 Y CA -1.393 56.848 58.100 0.236 0.000 1.051 36 Y CB 2.243 40.732 38.460 0.049 0.000 1.259 36 Y HN 0.298 nan 8.280 nan 0.000 0.468 37 Q N 2.649 122.464 119.800 0.025 0.000 2.325 37 Q HA 0.310 4.653 4.340 0.006 0.000 0.270 37 Q C -1.524 174.335 176.000 -0.235 0.000 1.020 37 Q CA -0.884 54.713 55.803 -0.343 0.000 0.785 37 Q CB 1.782 30.224 28.738 -0.493 0.000 1.259 37 Q HN 0.810 nan 8.270 nan 0.000 0.452 38 Q N 4.335 124.030 119.800 -0.175 0.000 2.368 38 Q HA 0.282 4.626 4.340 0.006 0.000 0.256 38 Q C -0.914 175.025 176.000 -0.101 0.000 0.980 38 Q CA -0.427 55.303 55.803 -0.121 0.000 0.887 38 Q CB 0.977 29.731 28.738 0.027 0.000 1.221 38 Q HN 0.482 nan 8.270 nan 0.000 0.458 39 K N 4.063 124.413 120.400 -0.083 0.000 2.180 39 K HA 0.086 4.410 4.320 0.006 0.000 0.251 39 K C -1.841 174.759 176.600 -0.001 0.000 1.014 39 K CA -1.535 54.728 56.287 -0.040 0.000 0.913 39 K CB 0.355 32.842 32.500 -0.022 0.000 1.008 39 K HN 0.449 nan 8.250 nan 0.000 0.490 40 P HA -0.168 nan 4.420 nan 0.000 0.223 40 P C 0.216 177.538 177.300 0.036 0.000 1.144 40 P CA 1.237 64.354 63.100 0.028 0.000 0.783 40 P CB 0.067 31.784 31.700 0.028 0.000 0.771 41 D N -2.060 118.361 120.400 0.035 0.000 2.340 41 D HA 0.073 4.716 4.640 0.006 0.000 0.220 41 D C 1.465 177.803 176.300 0.064 0.000 1.039 41 D CA 0.581 54.607 54.000 0.044 0.000 0.866 41 D CB -0.789 40.034 40.800 0.039 0.000 0.913 41 D HN 0.205 nan 8.370 nan 0.000 0.523 42 G N 0.259 109.103 108.800 0.072 0.000 2.217 42 G HA2 -0.279 3.684 3.960 0.006 0.000 0.246 42 G HA3 -0.279 3.684 3.960 0.006 0.000 0.246 42 G C 0.549 175.542 174.900 0.155 0.000 0.990 42 G CA 0.428 45.605 45.100 0.128 0.000 0.627 42 G HN 0.795 nan 8.290 nan 0.000 0.522 43 T N -0.864 113.742 114.554 0.087 0.000 2.918 43 T HA 0.598 4.951 4.350 0.006 0.000 0.302 43 T C 0.169 174.808 174.700 -0.102 0.000 1.045 43 T CA -0.007 62.130 62.100 0.062 0.000 1.114 43 T CB 2.399 71.299 68.868 0.054 0.000 0.965 43 T HN 0.868 nan 8.240 nan 0.000 0.540 44 V N 2.932 122.703 119.914 -0.238 0.000 2.513 44 V HA 0.579 4.703 4.120 0.006 0.000 0.299 44 V C 0.134 175.992 176.094 -0.393 0.000 1.035 44 V CA -0.855 61.109 62.300 -0.560 0.000 0.889 44 V CB 1.603 32.559 31.823 -1.446 0.000 0.988 44 V HN 1.008 nan 8.190 nan 0.000 0.440 45 K N 4.215 124.464 120.400 -0.250 0.000 2.426 45 K HA 0.450 4.773 4.320 0.006 0.000 0.254 45 K C -1.070 175.589 176.600 0.100 0.000 0.936 45 K CA -0.619 55.625 56.287 -0.072 0.000 0.801 45 K CB 1.620 34.071 32.500 -0.083 0.000 1.139 45 K HN 0.664 nan 8.250 nan 0.000 0.424 46 F N 6.994 126.948 119.950 0.007 0.000 2.466 46 F HA 0.098 4.627 4.527 0.004 0.000 0.363 46 F C 0.284 176.007 175.800 -0.129 0.000 1.109 46 F CA -0.439 57.545 58.000 -0.027 0.000 1.161 46 F CB 0.482 39.532 39.000 0.083 0.000 1.117 46 F HN 0.562 nan 8.300 nan 0.000 0.539 47 L N 6.346 127.493 121.223 -0.127 0.000 2.269 47 L HA 0.278 4.621 4.340 0.006 0.000 0.200 47 L C 0.077 176.724 176.870 -0.373 0.000 1.069 47 L CA 0.385 55.050 54.840 -0.291 0.000 0.804 47 L CB 0.169 42.117 42.059 -0.185 0.000 0.987 47 L HN 0.471 nan 8.230 nan 0.000 0.468 48 I N -1.394 119.049 120.570 -0.211 0.000 2.619 48 I HA 0.275 4.448 4.170 0.006 0.000 0.292 48 I C -1.485 174.696 176.117 0.107 0.000 1.100 48 I CA -0.751 60.504 61.300 -0.075 0.000 1.043 48 I CB 2.740 40.830 38.000 0.150 0.000 1.239 48 I HN -0.145 nan 8.210 nan 0.000 0.420 49 Y N 5.293 125.575 120.300 -0.031 0.000 2.468 49 Y HA 0.341 4.894 4.550 0.005 0.000 0.342 49 Y C -0.081 175.931 175.900 0.185 0.000 1.021 49 Y CA -1.339 56.870 58.100 0.182 0.000 1.079 49 Y CB 1.078 39.692 38.460 0.255 0.000 1.226 49 Y HN 0.519 nan 8.280 nan 0.000 0.460 50 Y N 5.787 125.589 120.300 -0.829 0.000 3.001 50 Y HA -0.405 4.151 4.550 0.010 0.000 0.199 50 Y C 0.930 176.652 175.900 -0.296 0.000 1.320 50 Y CA 1.314 58.976 58.100 -0.730 0.000 0.974 50 Y CB -1.189 36.773 38.460 -0.829 0.000 1.291 50 Y HN 1.047 nan 8.280 nan 0.000 0.465 51 T N -1.823 112.580 114.554 -0.252 0.000 12.481 51 T HA -0.382 3.971 4.350 0.006 0.000 0.418 51 T C 0.792 175.532 174.700 0.067 0.000 1.450 51 T CA 2.553 64.621 62.100 -0.054 0.000 2.393 51 T CB -1.532 67.259 68.868 -0.128 0.000 2.837 51 T HN 1.263 nan 8.240 nan 0.000 0.792 52 S N 0.264 115.965 115.700 0.003 0.000 2.893 52 S HA 0.401 4.874 4.470 0.006 0.000 0.258 52 S C 0.013 174.637 174.600 0.041 0.000 1.034 52 S CA -0.636 57.584 58.200 0.032 0.000 1.167 52 S CB 0.530 63.732 63.200 0.004 0.000 1.137 52 S HN 0.559 nan 8.310 nan 0.000 0.650 53 R N 1.849 122.389 120.500 0.067 0.000 2.220 53 R HA 0.432 4.775 4.340 0.006 0.000 0.340 53 R C -0.641 175.662 176.300 0.004 0.000 1.076 53 R CA -0.280 55.862 56.100 0.070 0.000 0.920 53 R CB 0.622 31.016 30.300 0.156 0.000 1.062 53 R HN 0.363 nan 8.270 nan 0.000 0.469 54 L N 3.752 124.957 121.223 -0.030 0.000 2.410 54 L HA 0.043 4.386 4.340 0.006 0.000 0.273 54 L C 0.742 177.521 176.870 -0.152 0.000 1.152 54 L CA -0.142 54.640 54.840 -0.097 0.000 0.855 54 L CB 0.504 42.527 42.059 -0.060 0.000 1.129 54 L HN 0.365 nan 8.230 nan 0.000 0.463 55 Q N 3.593 123.226 119.800 -0.278 0.000 2.368 55 Q HA 0.304 4.648 4.340 0.006 0.000 0.237 55 Q C -2.074 173.813 176.000 -0.189 0.000 0.987 55 Q CA -1.967 53.653 55.803 -0.306 0.000 0.896 55 Q CB 0.193 28.602 28.738 -0.548 0.000 1.241 55 Q HN 0.323 nan 8.270 nan 0.000 0.485 56 P HA -0.065 nan 4.420 nan 0.000 0.264 56 P C 0.651 177.899 177.300 -0.086 0.000 1.179 56 P CA 1.547 64.599 63.100 -0.080 0.000 0.763 56 P CB 0.282 31.954 31.700 -0.046 0.000 0.806 57 G N 1.091 109.856 108.800 -0.058 0.000 2.328 57 G HA2 -0.284 3.679 3.960 0.006 0.000 0.256 57 G HA3 -0.284 3.679 3.960 0.006 0.000 0.256 57 G C 0.218 175.078 174.900 -0.067 0.000 1.014 57 G CA 0.172 45.241 45.100 -0.051 0.000 0.620 57 G HN 0.570 nan 8.290 nan 0.000 0.530 58 V N 4.598 124.442 119.914 -0.117 0.000 2.493 58 V HA 0.296 4.419 4.120 0.006 0.000 0.292 58 V C -0.714 175.352 176.094 -0.047 0.000 1.016 58 V CA -0.498 61.701 62.300 -0.169 0.000 1.097 58 V CB 0.557 32.217 31.823 -0.271 0.000 0.947 58 V HN 0.413 nan 8.190 nan 0.000 0.479 59 P HA 0.052 nan 4.420 nan 0.000 0.266 59 P C 1.002 178.416 177.300 0.190 0.000 1.195 59 P CA 0.073 63.261 63.100 0.147 0.000 0.768 59 P CB 0.745 32.574 31.700 0.215 0.000 0.838 60 S N 3.644 119.402 115.700 0.096 0.000 2.420 60 S HA -0.254 4.219 4.470 0.006 0.000 0.237 60 S C 1.638 176.274 174.600 0.060 0.000 1.023 60 S CA 1.119 59.358 58.200 0.065 0.000 0.991 60 S CB -0.884 62.332 63.200 0.027 0.000 0.792 60 S HN 0.651 nan 8.310 nan 0.000 0.488 61 R N 0.050 120.579 120.500 0.048 0.000 2.241 61 R HA 0.084 4.427 4.340 0.006 0.000 0.224 61 R C -0.252 175.955 176.300 -0.155 0.000 1.101 61 R CA 0.509 56.564 56.100 -0.076 0.000 0.995 61 R CB -0.675 29.535 30.300 -0.150 0.000 0.870 61 R HN 0.413 nan 8.270 nan 0.000 0.463 62 F N 1.742 121.644 119.950 -0.081 0.000 2.384 62 F HA 0.308 4.839 4.527 0.006 0.000 0.338 62 F C 0.544 176.276 175.800 -0.113 0.000 1.103 62 F CA -0.146 57.786 58.000 -0.113 0.000 1.157 62 F CB 1.664 40.608 39.000 -0.094 0.000 1.167 62 F HN 0.094 nan 8.300 nan 0.000 0.529 63 S N 1.021 116.736 115.700 0.024 0.000 2.537 63 S HA 0.863 5.337 4.470 0.006 0.000 0.270 63 S C -0.836 173.719 174.600 -0.076 0.000 1.142 63 S CA -0.804 57.383 58.200 -0.021 0.000 0.870 63 S CB 1.550 64.722 63.200 -0.046 0.000 1.112 63 S HN 0.969 nan 8.310 nan 0.000 0.466 64 G N 0.496 109.274 108.800 -0.037 0.000 2.481 64 G HA2 0.798 4.761 3.960 0.006 0.000 0.315 64 G HA3 0.798 4.761 3.960 0.006 0.000 0.315 64 G C -0.710 174.207 174.900 0.027 0.000 1.231 64 G CA -0.482 44.610 45.100 -0.013 0.000 0.968 64 G HN 1.677 nan 8.290 nan 0.000 0.482 65 S N -1.046 114.695 115.700 0.068 0.000 2.656 65 S HA 0.964 5.437 4.470 0.006 0.000 0.273 65 S C -0.144 174.485 174.600 0.049 0.000 1.168 65 S CA -0.114 58.104 58.200 0.030 0.000 0.817 65 S CB 1.690 64.875 63.200 -0.026 0.000 1.146 65 S HN 2.577 nan 8.310 nan 0.000 0.475 66 G N -0.357 108.387 108.800 -0.093 0.000 2.347 66 G HA2 0.475 4.438 3.960 0.006 0.000 0.477 66 G HA3 0.475 4.438 3.960 0.006 0.000 0.477 66 G C -0.717 173.892 174.900 -0.486 0.000 1.349 66 G CA 0.066 44.943 45.100 -0.373 0.000 1.000 66 G HN 1.925 nan 8.290 nan 0.000 0.605 67 S N -1.749 113.455 115.700 -0.826 0.000 2.627 67 S HA 0.777 5.251 4.470 0.006 0.000 0.268 67 S C 1.053 175.402 174.600 -0.418 0.000 1.130 67 S CA 1.246 59.182 58.200 -0.440 0.000 0.819 67 S CB 0.814 63.889 63.200 -0.208 0.000 1.100 67 S HN 3.039 nan 8.310 nan 0.000 0.465 68 G N 1.950 110.697 108.800 -0.088 0.000 2.602 68 G HA2 -0.372 3.591 3.960 0.006 0.000 0.310 68 G HA3 -0.372 3.591 3.960 0.006 0.000 0.310 68 G C 1.062 176.025 174.900 0.104 0.000 1.183 68 G CA 1.848 46.944 45.100 -0.007 0.000 0.979 68 G HN 2.049 nan 8.290 nan 0.000 0.545 69 T N -2.274 112.299 114.554 0.033 0.000 2.990 69 T HA 0.372 4.726 4.350 0.006 0.000 0.249 69 T C 0.288 175.067 174.700 0.132 0.000 1.039 69 T CA 1.219 63.404 62.100 0.143 0.000 1.036 69 T CB 0.386 69.299 68.868 0.076 0.000 0.994 69 T HN 0.429 nan 8.240 nan 0.000 0.489 70 D N 1.402 121.714 120.400 -0.147 0.000 2.280 70 D HA 0.524 5.167 4.640 0.006 0.000 0.236 70 D C -1.260 174.780 176.300 -0.434 0.000 1.082 70 D CA -0.222 53.693 54.000 -0.140 0.000 0.834 70 D CB 0.810 41.547 40.800 -0.105 0.000 1.100 70 D HN 0.349 nan 8.370 nan 0.000 0.486 71 Y N -0.035 120.316 120.300 0.085 0.000 2.512 71 Y HA 0.528 5.081 4.550 0.005 0.000 0.348 71 Y C 0.294 176.384 175.900 0.316 0.000 0.990 71 Y CA -0.954 57.245 58.100 0.164 0.000 1.033 71 Y CB 2.116 40.665 38.460 0.148 0.000 1.259 71 Y HN 0.273 nan 8.280 nan 0.000 0.461 72 S N 1.764 117.720 115.700 0.427 0.000 2.564 72 S HA 0.769 5.242 4.470 0.006 0.000 0.274 72 S C -2.035 172.506 174.600 -0.098 0.000 1.124 72 S CA -0.798 57.542 58.200 0.233 0.000 0.869 72 S CB 2.021 65.249 63.200 0.048 0.000 1.105 72 S HN 0.643 nan 8.310 nan 0.000 0.472 73 L N 1.698 122.540 121.223 -0.634 0.000 2.333 73 L HA 0.793 5.137 4.340 0.006 0.000 0.280 73 L C -0.776 175.779 176.870 -0.524 0.000 1.004 73 L CA 0.249 54.550 54.840 -0.899 0.000 0.820 73 L CB 1.739 42.755 42.059 -1.738 0.000 1.247 73 L HN 0.906 nan 8.230 nan 0.000 0.416 74 T N 6.413 120.750 114.554 -0.361 0.000 2.807 74 T HA 0.620 4.974 4.350 0.006 0.000 0.279 74 T C -0.255 174.234 174.700 -0.352 0.000 0.993 74 T CA -0.120 61.797 62.100 -0.304 0.000 0.970 74 T CB 1.019 69.763 68.868 -0.207 0.000 0.950 74 T HN 0.461 nan 8.240 nan 0.000 0.441 75 I N 3.770 124.087 120.570 -0.420 0.000 2.382 75 I HA 0.320 4.494 4.170 0.006 0.000 0.285 75 I C -0.049 175.835 176.117 -0.389 0.000 1.007 75 I CA -0.883 60.073 61.300 -0.573 0.000 1.142 75 I CB 1.083 38.657 38.000 -0.709 0.000 1.289 75 I HN 0.446 nan 8.210 nan 0.000 0.453 76 N N 6.056 124.556 118.700 -0.334 0.000 2.524 76 N HA 0.212 4.956 4.740 0.006 0.000 0.283 76 N C -0.208 175.177 175.510 -0.209 0.000 1.142 76 N CA -0.209 52.709 53.050 -0.220 0.000 0.984 76 N CB 0.904 39.295 38.487 -0.160 0.000 1.155 76 N HN 0.504 nan 8.380 nan 0.000 0.467 77 N N 0.567 119.176 118.700 -0.151 0.000 2.642 77 N HA -0.222 4.521 4.740 0.006 0.000 0.269 77 N C -0.442 174.986 175.510 -0.138 0.000 1.073 77 N CA 0.264 53.242 53.050 -0.120 0.000 0.748 77 N CB -1.037 37.394 38.487 -0.093 0.000 0.894 77 N HN 0.494 nan 8.380 nan 0.000 0.548 78 L N 0.789 121.924 121.223 -0.147 0.000 2.578 78 L HA -0.056 4.287 4.340 0.006 0.000 0.279 78 L C 0.852 177.673 176.870 -0.082 0.000 1.227 78 L CA 1.129 55.883 54.840 -0.142 0.000 0.900 78 L CB 0.359 42.344 42.059 -0.122 0.000 1.144 78 L HN 0.216 nan 8.230 nan 0.000 0.496 79 E N 2.667 122.832 120.200 -0.059 0.000 2.320 79 E HA 0.144 4.497 4.350 0.006 0.000 0.264 79 E C -0.145 176.465 176.600 0.016 0.000 0.923 79 E CA -0.766 55.626 56.400 -0.013 0.000 0.796 79 E CB 1.515 31.218 29.700 0.005 0.000 1.262 79 E HN 0.559 nan 8.360 nan 0.000 0.428 80 Q N 1.636 121.448 119.800 0.021 0.000 2.112 80 Q HA -0.254 4.089 4.340 0.006 0.000 0.206 80 Q C 1.619 177.652 176.000 0.054 0.000 0.987 80 Q CA 2.474 58.296 55.803 0.031 0.000 0.858 80 Q CB -0.141 28.612 28.738 0.025 0.000 0.905 80 Q HN 0.664 nan 8.270 nan 0.000 0.420 81 E N -0.993 119.246 120.200 0.064 0.000 2.472 81 E HA -0.166 4.187 4.350 0.006 0.000 0.200 81 E C 0.404 177.086 176.600 0.135 0.000 1.046 81 E CA 1.121 57.572 56.400 0.084 0.000 0.871 81 E CB -0.065 29.683 29.700 0.080 0.000 0.806 81 E HN 0.384 nan 8.360 nan 0.000 0.533 82 D N 1.590 122.085 120.400 0.158 0.000 2.349 82 D HA 0.073 4.717 4.640 0.006 0.000 0.215 82 D C 1.161 177.624 176.300 0.272 0.000 1.016 82 D CA 0.067 54.230 54.000 0.272 0.000 0.870 82 D CB -0.129 40.776 40.800 0.175 0.000 0.917 82 D HN 0.470 nan 8.370 nan 0.000 0.524 83 I N -1.261 119.402 120.570 0.156 0.000 2.754 83 I HA 0.464 4.637 4.170 0.006 0.000 0.285 83 I C 0.804 176.987 176.117 0.109 0.000 1.166 83 I CA -0.022 61.359 61.300 0.136 0.000 1.417 83 I CB 0.770 38.816 38.000 0.075 0.000 1.382 83 I HN 0.012 nan 8.210 nan 0.000 0.588 84 G N 3.629 112.490 108.800 0.102 0.000 2.350 84 G HA2 0.207 4.171 3.960 0.006 0.000 0.282 84 G HA3 0.207 4.171 3.960 0.006 0.000 0.282 84 G C -1.083 173.809 174.900 -0.013 0.000 1.314 84 G CA -0.683 44.413 45.100 -0.007 0.000 0.915 84 G HN 0.733 nan 8.290 nan 0.000 0.499 85 T N 0.993 115.473 114.554 -0.125 0.000 2.770 85 T HA 0.597 4.951 4.350 0.006 0.000 0.283 85 T C -1.193 173.314 174.700 -0.321 0.000 0.988 85 T CA -0.044 61.958 62.100 -0.164 0.000 0.957 85 T CB 0.863 69.624 68.868 -0.178 0.000 0.930 85 T HN 0.390 nan 8.240 nan 0.000 0.443 86 Y N 2.498 122.705 120.300 -0.155 0.000 2.313 86 Y HA 0.572 5.125 4.550 0.005 0.000 0.332 86 Y C -0.202 175.673 175.900 -0.041 0.000 1.071 86 Y CA -1.107 57.026 58.100 0.055 0.000 1.169 86 Y CB 0.607 39.166 38.460 0.165 0.000 1.192 86 Y HN 0.533 nan 8.280 nan 0.000 0.487 87 F N 2.081 122.293 119.950 0.436 0.000 2.532 87 F HA 0.582 5.112 4.527 0.006 0.000 0.321 87 F C -0.067 175.902 175.800 0.281 0.000 1.089 87 F CA -1.268 56.941 58.000 0.348 0.000 0.926 87 F CB 1.158 40.314 39.000 0.259 0.000 1.168 87 F HN 0.519 nan 8.300 nan 0.000 0.459 88 c N 1.600 120.269 118.600 0.114 0.000 2.358 88 c HA 0.844 5.418 4.570 0.006 0.000 0.354 88 c C -0.675 173.352 174.090 -0.105 0.000 1.183 88 c CA -0.589 55.451 56.329 -0.483 0.000 2.150 88 c CB 1.494 43.410 42.510 -0.991 0.000 2.361 88 c HN 0.876 nan 8.230 nan 0.000 0.535 89 Q N 1.743 121.381 119.800 -0.270 0.000 2.281 89 Q HA 0.343 4.686 4.340 0.006 0.000 0.263 89 Q C -1.485 174.265 176.000 -0.416 0.000 0.989 89 Q CA 0.001 55.590 55.803 -0.356 0.000 0.852 89 Q CB 2.125 30.596 28.738 -0.447 0.000 1.337 89 Q HN 0.999 nan 8.270 nan 0.000 0.418 90 Q N 1.343 120.916 119.800 -0.378 0.000 2.286 90 Q HA 0.594 4.938 4.340 0.006 0.000 0.257 90 Q C 0.288 176.017 176.000 -0.452 0.000 0.941 90 Q CA 0.123 55.720 55.803 -0.343 0.000 0.912 90 Q CB 1.242 29.858 28.738 -0.203 0.000 1.192 90 Q HN 0.681 nan 8.270 nan 0.000 0.410 91 G N 2.198 110.679 108.800 -0.533 0.000 3.899 91 G HA2 0.000 3.964 3.960 0.006 0.000 0.293 91 G HA3 0.000 3.964 3.960 0.006 0.000 0.293 91 G C 0.389 174.871 174.900 -0.696 0.000 1.054 91 G CA -0.174 44.277 45.100 -1.082 0.000 0.846 91 G HN 0.688 nan 8.290 nan 0.000 0.525 92 N N 0.351 118.895 118.700 -0.259 0.000 2.305 92 N HA 0.020 4.764 4.740 0.006 0.000 0.179 92 N C 0.286 175.813 175.510 0.029 0.000 1.019 92 N CA 0.978 53.925 53.050 -0.171 0.000 0.869 92 N CB 0.531 39.009 38.487 -0.015 0.000 1.000 92 N HN 0.029 nan 8.380 nan 0.000 0.431 93 T N 1.649 116.322 114.554 0.198 0.000 2.949 93 T HA 0.411 4.765 4.350 0.006 0.000 0.300 93 T C -2.874 171.819 174.700 -0.011 0.000 0.988 93 T CA -1.155 61.006 62.100 0.102 0.000 0.993 93 T CB 2.275 71.139 68.868 -0.008 0.000 0.984 93 T HN -0.065 nan 8.240 nan 0.000 0.442 94 P HA 0.245 nan 4.420 nan 0.000 0.271 94 P C -2.351 174.702 177.300 -0.411 0.000 1.218 94 P CA -1.280 61.284 63.100 -0.893 0.000 0.780 94 P CB -0.170 30.859 31.700 -1.118 0.000 0.901 95 P HA 0.019 nan 4.420 nan 0.000 0.276 95 P C -0.493 176.650 177.300 -0.262 0.000 1.243 95 P CA -0.242 62.637 63.100 -0.368 0.000 0.768 95 P CB 0.480 32.286 31.700 0.178 0.000 0.856 96 W N 2.429 123.328 121.300 -0.669 0.000 2.314 96 W HA 0.102 4.764 4.660 0.003 0.000 0.339 96 W C 0.914 177.283 176.519 -0.249 0.000 1.293 96 W CA -0.477 56.537 57.345 -0.551 0.000 1.288 96 W CB 0.226 29.203 29.460 -0.806 0.000 1.186 96 W HN 0.340 nan 8.180 nan 0.000 0.566 97 T N 0.225 114.780 114.554 0.001 0.000 2.893 97 T HA 0.688 5.041 4.350 0.006 0.000 0.291 97 T C -0.986 173.644 174.700 -0.116 0.000 1.028 97 T CA -0.986 61.165 62.100 0.084 0.000 0.995 97 T CB 1.553 70.511 68.868 0.150 0.000 1.051 97 T HN 0.144 nan 8.240 nan 0.000 0.470 98 F N 0.160 120.194 119.950 0.141 0.000 2.556 98 F HA 0.730 5.261 4.527 0.006 0.000 0.327 98 F C 1.136 177.025 175.800 0.148 0.000 1.059 98 F CA -0.740 57.335 58.000 0.126 0.000 0.953 98 F CB 1.588 40.658 39.000 0.116 0.000 1.227 98 F HN 0.991 nan 8.300 nan 0.000 0.478 99 G N -0.189 108.827 108.800 0.360 0.000 2.562 99 G HA2 0.396 4.359 3.960 0.006 0.000 0.275 99 G HA3 0.396 4.359 3.960 0.006 0.000 0.275 99 G C 0.933 176.045 174.900 0.353 0.000 1.196 99 G CA -0.304 44.955 45.100 0.266 0.000 0.908 99 G HN 0.944 nan 8.290 nan 0.000 0.524 100 G N -1.178 107.768 108.800 0.244 0.000 2.625 100 G HA2 0.443 4.406 3.960 0.006 0.000 0.214 100 G HA3 0.443 4.406 3.960 0.006 0.000 0.214 100 G C 1.053 176.056 174.900 0.171 0.000 1.132 100 G CA 0.992 46.230 45.100 0.229 0.000 0.782 100 G HN 1.977 nan 8.290 nan 0.000 0.538 101 G N -1.814 107.015 108.800 0.048 0.000 2.716 101 G HA2 0.116 4.080 3.960 0.006 0.000 0.686 101 G HA3 0.116 4.080 3.960 0.006 0.000 0.686 101 G C -0.508 174.262 174.900 -0.216 0.000 1.337 101 G CA -0.321 44.505 45.100 -0.456 0.000 0.829 101 G HN 0.712 nan 8.290 nan 0.000 0.599 102 T N 1.831 116.267 114.554 -0.197 0.000 2.890 102 T HA 0.473 4.826 4.350 0.006 0.000 0.295 102 T C 0.173 174.863 174.700 -0.017 0.000 0.993 102 T CA -0.631 61.447 62.100 -0.037 0.000 0.979 102 T CB 1.551 70.450 68.868 0.053 0.000 0.967 102 T HN 0.717 nan 8.240 nan 0.000 0.441 103 K N 3.461 123.849 120.400 -0.019 0.000 2.312 103 K HA 0.420 4.744 4.320 0.006 0.000 0.287 103 K C -0.752 175.880 176.600 0.055 0.000 1.062 103 K CA -0.711 55.584 56.287 0.015 0.000 0.934 103 K CB 0.417 32.920 32.500 0.005 0.000 1.027 103 K HN 0.347 nan 8.250 nan 0.000 0.478 104 L N 5.457 126.746 121.223 0.110 0.000 2.287 104 L HA 0.328 4.672 4.340 0.006 0.000 0.287 104 L C -0.768 176.146 176.870 0.073 0.000 1.022 104 L CA 0.227 55.123 54.840 0.094 0.000 0.814 104 L CB 1.005 43.155 42.059 0.152 0.000 1.217 104 L HN 0.799 nan 8.230 nan 0.000 0.420 105 E N 4.706 124.929 120.200 0.039 0.000 2.423 105 E HA 0.512 4.865 4.350 0.006 0.000 0.269 105 E C -1.229 175.380 176.600 0.016 0.000 0.948 105 E CA -1.087 55.331 56.400 0.031 0.000 0.802 105 E CB 1.603 31.318 29.700 0.025 0.000 1.339 105 E HN 0.324 nan 8.360 nan 0.000 0.445 106 I N 2.317 122.895 120.570 0.014 0.000 2.472 106 I HA 0.131 4.304 4.170 0.006 0.000 0.290 106 I C 0.807 176.925 176.117 0.002 0.000 1.016 106 I CA -0.751 60.552 61.300 0.004 0.000 1.348 106 I CB 0.746 38.750 38.000 0.006 0.000 1.417 106 I HN 0.654 nan 8.210 nan 0.000 0.521 107 K N 6.605 127.002 120.400 -0.004 0.000 2.188 107 K HA 0.002 4.325 4.320 0.006 0.000 0.246 107 K C -0.161 176.438 176.600 -0.002 0.000 1.026 107 K CA -0.396 55.888 56.287 -0.005 0.000 0.871 107 K CB 0.045 32.539 32.500 -0.010 0.000 1.042 107 K HN 0.592 nan 8.250 nan 0.000 0.509 108 R N -1.498 119.001 120.500 -0.002 0.000 2.345 108 R HA -0.138 4.205 4.340 0.006 0.000 0.283 108 R C -0.006 176.295 176.300 0.001 0.000 1.032 108 R CA 1.057 57.157 56.100 -0.001 0.000 0.946 108 R CB -2.165 28.134 30.300 -0.003 0.000 2.534 108 R HN 1.138 nan 8.270 nan 0.000 0.523 1004 L N 1.715 122.989 121.223 0.084 0.000 2.298 1004 L HA 0.654 4.997 4.340 0.006 0.000 0.284 1004 L C 0.289 177.175 176.870 0.026 0.000 1.013 1004 L CA -0.837 54.021 54.840 0.029 0.000 0.824 1004 L CB 2.327 44.400 42.059 0.023 0.000 1.221 1004 L HN 0.799 nan 8.230 nan 0.000 0.418 1005 Q N 3.996 123.790 119.800 -0.010 0.000 2.372 1005 Q HA 0.360 4.703 4.340 0.006 0.000 0.259 1005 Q C -1.073 174.916 176.000 -0.018 0.000 0.993 1005 Q CA -0.579 55.222 55.803 -0.004 0.000 0.854 1005 Q CB 1.441 30.174 28.738 -0.010 0.000 1.231 1005 Q HN 0.582 nan 8.270 nan 0.000 0.462 1006 Q N 1.450 121.250 119.800 -0.001 0.000 2.214 1006 Q HA 0.342 4.686 4.340 0.006 0.000 0.251 1006 Q C -0.208 175.805 176.000 0.021 0.000 0.936 1006 Q CA -0.611 55.199 55.803 0.011 0.000 0.894 1006 Q CB 1.698 30.444 28.738 0.014 0.000 1.252 1006 Q HN 0.837 nan 8.270 nan 0.000 0.448 1007 S N 0.118 115.841 115.700 0.040 0.000 2.589 1007 S HA 0.331 4.805 4.470 0.006 0.000 0.265 1007 S C 0.587 175.204 174.600 0.029 0.000 1.342 1007 S CA -0.561 57.661 58.200 0.037 0.000 1.005 1007 S CB 0.529 63.761 63.200 0.055 0.000 0.909 1007 S HN 0.717 nan 8.310 nan 0.000 0.555 1008 G N 0.771 109.585 108.800 0.023 0.000 2.683 1008 G HA2 0.443 4.406 3.960 0.006 0.000 0.260 1008 G HA3 0.443 4.406 3.960 0.006 0.000 0.260 1008 G C -2.364 172.546 174.900 0.017 0.000 1.238 1008 G CA -1.383 43.727 45.100 0.016 0.000 0.934 1008 G HN 0.687 nan 8.290 nan 0.000 0.534 1009 P HA 0.130 nan 4.420 nan 0.000 0.267 1009 P C -0.684 176.627 177.300 0.018 0.000 1.200 1009 P CA 0.344 63.454 63.100 0.017 0.000 0.772 1009 P CB 0.975 32.683 31.700 0.013 0.000 0.855 1010 E N 1.220 121.433 120.200 0.022 0.000 2.238 1010 E HA 0.495 4.849 4.350 0.006 0.000 0.267 1010 E C -0.944 175.668 176.600 0.019 0.000 0.887 1010 E CA -0.901 55.509 56.400 0.017 0.000 0.769 1010 E CB 2.274 31.980 29.700 0.011 0.000 1.187 1010 E HN 0.271 nan 8.360 nan 0.000 0.416 1011 L N 3.034 124.265 121.223 0.013 0.000 2.404 1011 L HA 0.455 4.799 4.340 0.006 0.000 0.272 1011 L C -1.140 175.734 176.870 0.008 0.000 0.980 1011 L CA -0.806 54.042 54.840 0.014 0.000 0.836 1011 L CB 1.496 43.562 42.059 0.012 0.000 1.238 1011 L HN 0.372 nan 8.230 nan 0.000 0.408 1012 V N 1.391 121.311 119.914 0.009 0.000 3.130 1012 V HA 0.714 4.837 4.120 0.006 0.000 0.310 1012 V C -0.569 175.528 176.094 0.004 0.000 1.158 1012 V CA -1.044 61.257 62.300 0.002 0.000 1.029 1012 V CB 1.947 33.767 31.823 -0.005 0.000 1.057 1012 V HN 0.579 nan 8.190 nan 0.000 0.436 1013 K N 1.404 121.804 120.400 -0.001 0.000 2.154 1013 K HA 0.524 4.847 4.320 0.006 0.000 0.264 1013 K C -2.661 173.938 176.600 -0.001 0.000 1.008 1013 K CA -1.991 54.295 56.287 -0.000 0.000 0.937 1013 K CB 0.907 33.405 32.500 -0.003 0.000 1.002 1013 K HN 0.525 nan 8.250 nan 0.000 0.469 1014 P HA 0.008 nan 4.420 nan 0.000 0.266 1014 P C 0.723 178.020 177.300 -0.005 0.000 1.195 1014 P CA 0.771 63.872 63.100 0.001 0.000 0.768 1014 P CB 0.483 32.185 31.700 0.002 0.000 0.838 1015 G N 0.977 109.772 108.800 -0.007 0.000 2.320 1015 G HA2 -0.240 3.723 3.960 0.006 0.000 0.242 1015 G HA3 -0.240 3.723 3.960 0.006 0.000 0.242 1015 G C 0.627 175.517 174.900 -0.017 0.000 1.033 1015 G CA 0.213 45.305 45.100 -0.012 0.000 0.620 1015 G HN 0.840 nan 8.290 nan 0.000 0.517 1016 A N -0.275 122.535 122.820 -0.017 0.000 2.296 1016 A HA 0.840 5.164 4.320 0.006 0.000 0.276 1016 A C 0.827 178.393 177.584 -0.030 0.000 1.356 1016 A CA 1.248 53.272 52.037 -0.022 0.000 0.825 1016 A CB 0.634 19.622 19.000 -0.019 0.000 1.308 1016 A HN 1.762 nan 8.150 nan 0.000 0.515 1017 S N -2.521 113.156 115.700 -0.038 0.000 2.632 1017 S HA 0.689 5.162 4.470 0.006 0.000 0.289 1017 S C -1.007 173.557 174.600 -0.059 0.000 1.115 1017 S CA 0.088 58.256 58.200 -0.053 0.000 0.889 1017 S CB 1.371 64.535 63.200 -0.059 0.000 1.116 1017 S HN 1.961 nan 8.310 nan 0.000 0.486 1018 V N 0.675 120.539 119.914 -0.083 0.000 2.971 1018 V HA 0.769 4.892 4.120 0.006 0.000 0.309 1018 V C -1.159 174.864 176.094 -0.118 0.000 1.130 1018 V CA -0.893 61.354 62.300 -0.088 0.000 0.964 1018 V CB 1.665 33.434 31.823 -0.089 0.000 1.029 1018 V HN 0.952 nan 8.190 nan 0.000 0.427 1019 K N 4.331 124.676 120.400 -0.092 0.000 2.535 1019 K HA 0.706 5.029 4.320 0.006 0.000 0.253 1019 K C -0.903 175.679 176.600 -0.030 0.000 0.953 1019 K CA -0.724 55.509 56.287 -0.089 0.000 0.863 1019 K CB 1.649 34.102 32.500 -0.078 0.000 1.111 1019 K HN 0.978 nan 8.250 nan 0.000 0.431 1020 I N 0.632 121.165 120.570 -0.061 0.000 2.525 1020 I HA 0.559 4.733 4.170 0.006 0.000 0.301 1020 I C -0.169 176.029 176.117 0.136 0.000 0.992 1020 I CA -0.653 60.665 61.300 0.030 0.000 1.162 1020 I CB 2.006 40.011 38.000 0.010 0.000 1.332 1020 I HN 0.537 nan 8.210 nan 0.000 0.458 1021 S N 4.120 119.926 115.700 0.177 0.000 2.664 1021 S HA 0.681 5.154 4.470 0.006 0.000 0.304 1021 S C -0.665 174.004 174.600 0.114 0.000 1.099 1021 S CA -0.710 57.536 58.200 0.076 0.000 1.003 1021 S CB 1.752 64.920 63.200 -0.053 0.000 1.092 1021 S HN 0.957 nan 8.310 nan 0.000 0.525 1022 c N 2.138 120.722 118.600 -0.026 0.000 2.660 1022 c HA 0.686 5.260 4.570 0.006 0.000 0.336 1022 c C -0.746 173.239 174.090 -0.174 0.000 1.058 1022 c CA -0.579 55.710 56.329 -0.066 0.000 1.368 1022 c CB -0.187 42.247 42.510 -0.126 0.000 1.884 1022 c HN 1.048 nan 8.230 nan 0.000 0.454 1023 K N 3.902 124.205 120.400 -0.161 0.000 2.276 1023 K HA 0.455 4.778 4.320 0.006 0.000 0.285 1023 K C -0.411 176.085 176.600 -0.172 0.000 1.062 1023 K CA 0.362 56.526 56.287 -0.205 0.000 0.918 1023 K CB 0.529 32.946 32.500 -0.139 0.000 1.055 1023 K HN 0.749 nan 8.250 nan 0.000 0.477 1024 D N 2.445 122.692 120.400 -0.255 0.000 2.280 1024 D HA 0.208 4.851 4.640 0.006 0.000 0.236 1024 D C -0.292 175.936 176.300 -0.119 0.000 1.082 1024 D CA -0.180 53.733 54.000 -0.145 0.000 0.834 1024 D CB 1.438 42.195 40.800 -0.072 0.000 1.100 1024 D HN 0.534 nan 8.370 nan 0.000 0.486 1025 S N 1.592 117.258 115.700 -0.057 0.000 2.558 1025 S HA 0.228 4.702 4.470 0.006 0.000 0.217 1025 S C 1.016 175.617 174.600 0.002 0.000 0.975 1025 S CA -0.191 57.989 58.200 -0.032 0.000 0.912 1025 S CB 0.339 63.531 63.200 -0.014 0.000 0.776 1025 S HN 0.603 nan 8.310 nan 0.000 0.526 1026 G N 0.513 109.321 108.800 0.013 0.000 2.563 1026 G HA2 0.340 4.303 3.960 0.006 0.000 0.283 1026 G HA3 0.340 4.303 3.960 0.006 0.000 0.283 1026 G C 0.080 175.096 174.900 0.194 0.000 1.309 1026 G CA -0.618 44.541 45.100 0.098 0.000 1.022 1026 G HN 0.598 nan 8.290 nan 0.000 0.501 1027 Y N -3.002 117.277 120.300 -0.036 0.000 2.607 1027 Y HA 0.638 5.191 4.550 0.005 0.000 0.266 1027 Y C 1.162 177.061 175.900 -0.002 0.000 1.178 1027 Y CA -0.201 57.892 58.100 -0.011 0.000 1.226 1027 Y CB 0.364 38.816 38.460 -0.014 0.000 1.144 1027 Y HN 0.371 nan 8.280 nan 0.000 0.528 1028 A N -0.165 122.532 122.820 -0.205 0.000 2.610 1028 A HA 0.194 4.518 4.320 0.006 0.000 0.291 1028 A C 0.844 178.362 177.584 -0.110 0.000 1.116 1028 A CA -0.484 51.389 52.037 -0.274 0.000 0.963 1028 A CB -0.835 17.920 19.000 -0.408 0.000 1.220 1028 A HN 0.593 nan 8.150 nan 0.000 0.530 1029 F N 1.684 121.550 119.950 -0.140 0.000 2.069 1029 F HA -0.204 4.326 4.527 0.006 0.000 0.298 1029 F C 1.681 177.414 175.800 -0.112 0.000 1.113 1029 F CA 2.300 60.233 58.000 -0.111 0.000 1.214 1029 F CB 0.018 38.971 39.000 -0.077 0.000 0.978 1029 F HN 0.313 nan 8.300 nan 0.000 0.474 1030 N N -0.137 118.493 118.700 -0.118 0.000 2.512 1030 N HA -0.069 4.674 4.740 0.006 0.000 0.183 1030 N C 1.087 176.435 175.510 -0.270 0.000 1.073 1030 N CA 1.153 54.069 53.050 -0.223 0.000 0.911 1030 N CB -0.306 38.158 38.487 -0.038 0.000 0.964 1030 N HN 0.383 nan 8.380 nan 0.000 0.447 1031 S N -1.526 114.021 115.700 -0.255 0.000 2.651 1031 S HA 0.410 4.883 4.470 0.006 0.000 0.246 1031 S C 0.096 174.527 174.600 -0.282 0.000 1.039 1031 S CA -0.638 57.408 58.200 -0.256 0.000 1.013 1031 S CB 0.532 63.615 63.200 -0.195 0.000 0.861 1031 S HN -0.130 nan 8.310 nan 0.000 0.485 1032 S N 0.173 115.672 115.700 -0.335 0.000 2.588 1032 S HA 0.562 5.036 4.470 0.006 0.000 0.275 1032 S C -1.396 173.027 174.600 -0.294 0.000 1.130 1032 S CA -0.964 57.079 58.200 -0.261 0.000 0.855 1032 S CB 0.642 63.747 63.200 -0.159 0.000 1.116 1032 S HN 0.558 nan 8.310 nan 0.000 0.472 1033 W N 1.876 123.106 121.300 -0.116 0.000 2.261 1033 W HA 0.575 5.238 4.660 0.005 0.000 0.323 1033 W C 0.157 176.605 176.519 -0.118 0.000 1.243 1033 W CA -0.301 56.988 57.345 -0.094 0.000 1.210 1033 W CB 0.680 30.137 29.460 -0.004 0.000 1.149 1033 W HN 0.360 nan 8.180 nan 0.000 0.562 1034 M N 5.144 124.831 119.600 0.145 0.000 2.072 1034 M HA 0.299 4.783 4.480 0.006 0.000 0.331 1034 M C -0.837 175.473 176.300 0.017 0.000 1.004 1034 M CA -0.449 54.850 55.300 -0.001 0.000 0.952 1034 M CB 0.074 32.660 32.600 -0.024 0.000 1.511 1034 M HN 0.309 nan 8.290 nan 0.000 0.422 1035 N N 3.260 121.900 118.700 -0.101 0.000 2.489 1035 N HA 0.445 5.188 4.740 0.006 0.000 0.284 1035 N C -1.579 173.679 175.510 -0.421 0.000 1.158 1035 N CA -0.098 52.898 53.050 -0.091 0.000 0.965 1035 N CB 1.101 39.659 38.487 0.117 0.000 1.195 1035 N HN 0.604 nan 8.380 nan 0.000 0.506 1036 W N 0.191 121.296 121.300 -0.324 0.000 2.785 1036 W HA 0.514 5.177 4.660 0.006 0.000 0.333 1036 W C -0.740 175.601 176.519 -0.296 0.000 1.062 1036 W CA -0.560 56.623 57.345 -0.270 0.000 1.233 1036 W CB 1.319 30.619 29.460 -0.267 0.000 1.413 1036 W HN -0.014 nan 8.180 nan 0.000 0.489 1037 V N 2.813 122.758 119.914 0.050 0.000 2.735 1037 V HA 0.472 4.595 4.120 0.006 0.000 0.310 1037 V C -0.543 175.619 176.094 0.113 0.000 1.061 1037 V CA -1.606 60.709 62.300 0.025 0.000 0.913 1037 V CB 1.929 33.712 31.823 -0.067 0.000 1.005 1037 V HN 0.408 nan 8.190 nan 0.000 0.428 1038 K N 3.236 123.623 120.400 -0.022 0.000 2.235 1038 K HA 0.564 4.888 4.320 0.006 0.000 0.266 1038 K C -0.770 175.752 176.600 -0.128 0.000 0.980 1038 K CA -0.496 55.691 56.287 -0.167 0.000 0.849 1038 K CB 1.608 34.020 32.500 -0.148 0.000 1.098 1038 K HN 0.801 nan 8.250 nan 0.000 0.445 1039 Q N 4.189 123.904 119.800 -0.142 0.000 2.316 1039 Q HA 0.361 4.705 4.340 0.006 0.000 0.264 1039 Q C -1.092 174.863 176.000 -0.076 0.000 0.987 1039 Q CA -0.728 55.039 55.803 -0.060 0.000 0.852 1039 Q CB 1.397 30.183 28.738 0.080 0.000 1.287 1039 Q HN 0.587 nan 8.270 nan 0.000 0.448 1040 R N 3.035 123.524 120.500 -0.019 0.000 2.930 1040 R HA 0.540 4.883 4.340 0.006 0.000 0.257 1040 R C -2.545 173.774 176.300 0.032 0.000 1.107 1040 R CA -2.268 53.830 56.100 -0.004 0.000 0.999 1040 R CB 1.167 31.475 30.300 0.013 0.000 1.209 1040 R HN 0.519 nan 8.270 nan 0.000 0.486 1041 P HA -0.034 nan 4.420 nan 0.000 0.261 1041 P C 0.327 177.661 177.300 0.057 0.000 1.173 1041 P CA 1.320 64.445 63.100 0.043 0.000 0.760 1041 P CB 0.425 32.146 31.700 0.035 0.000 0.783 1042 G N 2.166 111.007 108.800 0.068 0.000 2.231 1042 G HA2 -0.215 3.748 3.960 0.006 0.000 0.206 1042 G HA3 -0.215 3.748 3.960 0.006 0.000 0.206 1042 G C 0.513 175.481 174.900 0.113 0.000 0.996 1042 G CA 0.138 45.285 45.100 0.078 0.000 0.645 1042 G HN 0.435 nan 8.290 nan 0.000 0.498 1043 Q N -1.759 118.119 119.800 0.129 0.000 2.342 1043 Q HA -0.161 4.183 4.340 0.006 0.000 0.196 1043 Q C 1.200 177.359 176.000 0.266 0.000 0.629 1043 Q CA 1.708 57.635 55.803 0.208 0.000 1.365 1043 Q CB -2.273 26.625 28.738 0.266 0.000 1.406 1043 Q HN 1.975 nan 8.270 nan 0.000 0.840 1044 G N 0.925 109.840 108.800 0.192 0.000 2.484 1044 G HA2 0.381 4.344 3.960 0.006 0.000 0.235 1044 G HA3 0.381 4.344 3.960 0.006 0.000 0.235 1044 G C 0.007 174.919 174.900 0.019 0.000 1.282 1044 G CA -0.194 45.012 45.100 0.177 0.000 0.857 1044 G HN 0.078 nan 8.290 nan 0.000 0.571 1045 L N 1.063 122.237 121.223 -0.082 0.000 2.362 1045 L HA 0.522 4.865 4.340 0.006 0.000 0.271 1045 L C -0.103 176.734 176.870 -0.055 0.000 1.002 1045 L CA -0.644 54.010 54.840 -0.311 0.000 0.818 1045 L CB 2.290 43.742 42.059 -1.012 0.000 1.298 1045 L HN 0.531 nan 8.230 nan 0.000 0.420 1046 E N 1.448 121.664 120.200 0.027 0.000 2.234 1046 E HA 0.163 4.516 4.350 0.006 0.000 0.266 1046 E C -1.735 175.035 176.600 0.284 0.000 0.877 1046 E CA -0.705 55.856 56.400 0.269 0.000 0.758 1046 E CB 2.556 32.445 29.700 0.316 0.000 1.170 1046 E HN 0.417 nan 8.360 nan 0.000 0.415 1047 W N 5.147 126.626 121.300 0.298 0.000 2.345 1047 W HA 0.250 4.913 4.660 0.006 0.000 0.308 1047 W C -0.017 176.536 176.519 0.057 0.000 1.273 1047 W CA -0.089 57.385 57.345 0.215 0.000 1.243 1047 W CB 0.373 30.003 29.460 0.283 0.000 1.260 1047 W HN 0.651 nan 8.180 nan 0.000 0.509 1048 I N 4.893 125.073 120.570 -0.650 0.000 2.494 1048 I HA 0.277 4.450 4.170 0.006 0.000 0.250 1048 I C 1.478 177.014 176.117 -0.969 0.000 1.112 1048 I CA 1.054 61.864 61.300 -0.816 0.000 1.438 1048 I CB -0.466 37.070 38.000 -0.773 0.000 1.111 1048 I HN 0.596 nan 8.210 nan 0.000 0.431 1049 G N 0.809 108.628 108.800 -1.634 0.000 2.317 1049 G HA2 0.421 4.384 3.960 0.006 0.000 0.293 1049 G HA3 0.421 4.384 3.960 0.006 0.000 0.293 1049 G C -1.557 172.757 174.900 -0.976 0.000 1.287 1049 G CA -0.848 43.267 45.100 -1.641 0.000 0.850 1049 G HN 0.255 nan 8.290 nan 0.000 0.515 1050 R N -1.203 119.003 120.500 -0.490 0.000 2.734 1050 R HA 0.867 5.211 4.340 0.006 0.000 0.271 1050 R C -1.047 175.296 176.300 0.072 0.000 1.021 1050 R CA -0.935 55.136 56.100 -0.049 0.000 0.893 1050 R CB 1.813 32.190 30.300 0.128 0.000 1.244 1050 R HN 0.976 nan 8.270 nan 0.000 0.464 1051 I N -0.440 120.306 120.570 0.292 0.000 3.784 1051 I HA 0.579 4.752 4.170 0.006 0.000 0.282 1051 I C -2.507 173.712 176.117 0.169 0.000 1.135 1051 I CA -2.020 59.436 61.300 0.261 0.000 1.237 1051 I CB 2.894 40.962 38.000 0.114 0.000 1.324 1051 I HN 0.562 nan 8.210 nan 0.000 0.437 1052 P HA 0.252 nan 4.420 nan 0.000 0.508 1052 P C 0.827 178.016 177.300 -0.185 0.000 1.021 1052 P CA 0.589 63.533 63.100 -0.260 0.000 2.265 1052 P CB 0.825 32.242 31.700 -0.471 0.000 1.196 1053 G N 1.738 110.389 108.800 -0.248 0.000 2.505 1053 G HA2 -0.248 3.715 3.960 0.006 0.000 0.220 1053 G HA3 -0.248 3.715 3.960 0.006 0.000 0.220 1053 G C 0.727 175.549 174.900 -0.129 0.000 1.145 1053 G CA 1.930 46.923 45.100 -0.179 0.000 0.761 1053 G HN 0.390 nan 8.290 nan 0.000 0.571 1054 D N -3.215 117.098 120.400 -0.146 0.000 2.556 1054 D HA 0.289 4.932 4.640 0.006 0.000 0.237 1054 D C 1.427 177.691 176.300 -0.059 0.000 1.296 1054 D CA 0.526 54.472 54.000 -0.089 0.000 0.807 1054 D CB -0.466 40.281 40.800 -0.088 0.000 1.084 1054 D HN 0.544 nan 8.370 nan 0.000 0.510 1055 G N 0.574 109.333 108.800 -0.068 0.000 2.168 1055 G HA2 -0.319 3.645 3.960 0.006 0.000 0.263 1055 G HA3 -0.319 3.645 3.960 0.006 0.000 0.263 1055 G C -0.051 174.860 174.900 0.018 0.000 0.977 1055 G CA 0.268 45.358 45.100 -0.016 0.000 0.659 1055 G HN 0.592 nan 8.290 nan 0.000 0.533 1056 D N 1.019 121.420 120.400 0.000 0.000 2.443 1056 D HA 0.506 5.150 4.640 0.006 0.000 0.239 1056 D C 0.648 177.078 176.300 0.217 0.000 1.136 1056 D CA 0.980 55.039 54.000 0.099 0.000 0.879 1056 D CB 0.779 41.642 40.800 0.105 0.000 1.195 1056 D HN 0.727 nan 8.370 nan 0.000 0.443 1057 S N 2.443 118.276 115.700 0.222 0.000 2.564 1057 S HA 0.667 5.141 4.470 0.006 0.000 0.274 1057 S C -0.967 173.687 174.600 0.091 0.000 1.124 1057 S CA -1.120 57.175 58.200 0.158 0.000 0.869 1057 S CB 1.641 64.881 63.200 0.067 0.000 1.105 1057 S HN 0.424 nan 8.310 nan 0.000 0.472 1058 N N 0.548 119.187 118.700 -0.103 0.000 2.225 1058 N HA 0.533 5.276 4.740 0.006 0.000 0.298 1058 N C -1.959 173.416 175.510 -0.225 0.000 1.076 1058 N CA -0.349 52.680 53.050 -0.036 0.000 0.792 1058 N CB 1.558 40.010 38.487 -0.058 0.000 1.498 1058 N HN 0.686 nan 8.380 nan 0.000 0.474 1059 Y N -0.272 120.044 120.300 0.027 0.000 2.499 1059 Y HA 0.300 4.854 4.550 0.006 0.000 0.347 1059 Y C 0.541 176.510 175.900 0.115 0.000 0.987 1059 Y CA -1.008 57.076 58.100 -0.027 0.000 1.044 1059 Y CB 1.361 39.816 38.460 -0.007 0.000 1.245 1059 Y HN 0.414 nan 8.280 nan 0.000 0.461 1060 N N 0.968 119.837 118.700 0.281 0.000 2.497 1060 N HA 0.013 4.756 4.740 0.006 0.000 0.268 1060 N C 1.127 176.870 175.510 0.388 0.000 1.171 1060 N CA 0.799 54.121 53.050 0.454 0.000 0.948 1060 N CB 1.696 40.509 38.487 0.543 0.000 1.069 1060 N HN 1.006 nan 8.380 nan 0.000 0.460 1061 G N 3.733 112.746 108.800 0.355 0.000 2.485 1061 G HA2 -0.266 3.697 3.960 0.006 0.000 0.221 1061 G HA3 -0.266 3.697 3.960 0.006 0.000 0.221 1061 G C 1.305 176.284 174.900 0.131 0.000 1.115 1061 G CA 0.739 45.985 45.100 0.243 0.000 0.751 1061 G HN 0.690 nan 8.290 nan 0.000 0.567 1062 K N -0.775 119.665 120.400 0.066 0.000 2.283 1062 K HA 0.059 4.382 4.320 0.006 0.000 0.202 1062 K C 1.055 177.389 176.600 -0.443 0.000 1.048 1062 K CA 0.616 56.734 56.287 -0.282 0.000 0.948 1062 K CB -0.048 32.122 32.500 -0.549 0.000 0.742 1062 K HN 0.473 nan 8.250 nan 0.000 0.458 1063 F N 0.334 120.303 119.950 0.033 0.000 2.688 1063 F HA 0.190 4.721 4.527 0.006 0.000 0.310 1063 F C 1.268 177.055 175.800 -0.022 0.000 1.098 1063 F CA -0.354 57.655 58.000 0.016 0.000 1.228 1063 F CB 0.388 39.411 39.000 0.037 0.000 1.042 1063 F HN -0.075 nan 8.300 nan 0.000 0.557 1064 E N 0.587 120.840 120.200 0.087 0.000 2.209 1064 E HA -0.160 4.193 4.350 0.006 0.000 0.196 1064 E C 2.303 178.789 176.600 -0.189 0.000 0.993 1064 E CA 1.221 57.552 56.400 -0.114 0.000 0.819 1064 E CB -0.157 29.499 29.700 -0.073 0.000 0.745 1064 E HN 0.531 nan 8.360 nan 0.000 0.477 1065 G N 0.582 109.324 108.800 -0.096 0.000 2.762 1065 G HA2 -0.111 3.853 3.960 0.006 0.000 0.209 1065 G HA3 -0.111 3.853 3.960 0.006 0.000 0.209 1065 G C 1.544 176.401 174.900 -0.072 0.000 1.134 1065 G CA 0.002 45.042 45.100 -0.099 0.000 0.781 1065 G HN -0.009 nan 8.290 nan 0.000 0.528 1066 K N 0.957 121.344 120.400 -0.021 0.000 2.098 1066 K HA 0.384 4.708 4.320 0.006 0.000 0.203 1066 K C 0.980 177.582 176.600 0.004 0.000 1.051 1066 K CA 0.933 57.231 56.287 0.019 0.000 0.957 1066 K CB -0.085 32.480 32.500 0.109 0.000 0.738 1066 K HN 0.193 nan 8.250 nan 0.000 0.447 1067 A N 0.581 123.416 122.820 0.026 0.000 2.340 1067 A HA 0.679 5.002 4.320 0.006 0.000 0.331 1067 A C -1.005 176.570 177.584 -0.015 0.000 1.140 1067 A CA -0.744 51.281 52.037 -0.020 0.000 0.801 1067 A CB 0.714 19.708 19.000 -0.010 0.000 1.234 1067 A HN 0.237 nan 8.150 nan 0.000 0.469 1068 I N 2.445 122.993 120.570 -0.037 0.000 2.478 1068 I HA 0.285 4.458 4.170 0.006 0.000 0.287 1068 I C -1.021 175.099 176.117 0.005 0.000 1.042 1068 I CA -0.228 61.085 61.300 0.022 0.000 1.067 1068 I CB 1.727 39.697 38.000 -0.051 0.000 1.233 1068 I HN 0.491 nan 8.210 nan 0.000 0.431 1069 L N 6.276 127.574 121.223 0.124 0.000 2.295 1069 L HA 0.657 5.000 4.340 0.006 0.000 0.285 1069 L C 0.195 177.107 176.870 0.069 0.000 1.035 1069 L CA -0.367 54.460 54.840 -0.022 0.000 0.806 1069 L CB 1.693 43.686 42.059 -0.110 0.000 1.214 1069 L HN 0.620 nan 8.230 nan 0.000 0.426 1070 T N -0.249 114.366 114.554 0.101 0.000 2.864 1070 T HA 0.923 5.276 4.350 0.006 0.000 0.289 1070 T C -0.734 174.137 174.700 0.285 0.000 1.082 1070 T CA -0.892 61.304 62.100 0.160 0.000 1.009 1070 T CB 2.442 71.378 68.868 0.114 0.000 1.234 1070 T HN 0.744 nan 8.240 nan 0.000 0.526 1071 A N 0.538 123.531 122.820 0.289 0.000 2.547 1071 A HA 0.666 4.989 4.320 0.006 0.000 0.297 1071 A C -1.833 175.956 177.584 0.341 0.000 1.056 1071 A CA -0.714 51.554 52.037 0.386 0.000 0.688 1071 A CB 1.872 21.068 19.000 0.326 0.000 1.282 1071 A HN 0.824 nan 8.150 nan 0.000 0.400 1072 D N 1.451 122.071 120.400 0.366 0.000 2.460 1072 D HA 0.364 5.007 4.640 0.006 0.000 0.232 1072 D C 0.792 177.219 176.300 0.211 0.000 1.079 1072 D CA -0.303 53.845 54.000 0.248 0.000 0.864 1072 D CB 1.057 42.009 40.800 0.253 0.000 1.048 1072 D HN 0.472 nan 8.370 nan 0.000 0.523 1073 K N 0.864 121.394 120.400 0.218 0.000 2.063 1073 K HA -0.155 4.169 4.320 0.006 0.000 0.208 1073 K C 1.917 178.586 176.600 0.116 0.000 1.048 1073 K CA 1.589 58.005 56.287 0.216 0.000 0.928 1073 K CB -0.026 32.555 32.500 0.135 0.000 0.713 1073 K HN 0.421 nan 8.250 nan 0.000 0.442 1074 S N 0.577 116.320 115.700 0.071 0.000 2.442 1074 S HA -0.106 4.368 4.470 0.006 0.000 0.236 1074 S C 1.775 176.375 174.600 0.001 0.000 1.007 1074 S CA 1.318 59.539 58.200 0.035 0.000 0.965 1074 S CB -0.194 63.025 63.200 0.031 0.000 0.773 1074 S HN 0.280 nan 8.310 nan 0.000 0.504 1075 S N -0.520 115.164 115.700 -0.026 0.000 2.650 1075 S HA 0.401 4.874 4.470 0.006 0.000 0.240 1075 S C 0.400 174.856 174.600 -0.239 0.000 1.007 1075 S CA 0.109 58.257 58.200 -0.085 0.000 0.984 1075 S CB -0.272 62.903 63.200 -0.042 0.000 0.910 1075 S HN 0.350 nan 8.310 nan 0.000 0.509 1076 S N 1.178 116.668 115.700 -0.349 0.000 3.559 1076 S HA -0.125 4.348 4.470 0.006 0.000 0.369 1076 S C -0.100 173.690 174.600 -1.350 0.000 0.987 1076 S CA 1.096 58.735 58.200 -0.935 0.000 1.187 1076 S CB -1.955 60.948 63.200 -0.496 0.000 0.914 1076 S HN 0.810 nan 8.310 nan 0.000 0.480 1077 T N 1.430 115.399 114.554 -0.975 0.000 2.841 1077 T HA 0.694 5.047 4.350 0.006 0.000 0.285 1077 T C -0.002 174.479 174.700 -0.366 0.000 0.991 1077 T CA 0.064 61.754 62.100 -0.682 0.000 0.966 1077 T CB 1.833 70.410 68.868 -0.485 0.000 0.962 1077 T HN 0.506 nan 8.240 nan 0.000 0.438 1078 A N 3.106 125.836 122.820 -0.150 0.000 2.312 1078 A HA 0.867 5.191 4.320 0.006 0.000 0.328 1078 A C -1.468 176.114 177.584 -0.004 0.000 1.158 1078 A CA -0.605 51.572 52.037 0.234 0.000 0.821 1078 A CB 0.618 19.940 19.000 0.536 0.000 1.170 1078 A HN 0.807 nan 8.150 nan 0.000 0.490 1079 Y N -0.064 120.386 120.300 0.251 0.000 2.545 1079 Y HA 0.664 5.218 4.550 0.006 0.000 0.348 1079 Y C -0.062 175.639 175.900 -0.333 0.000 1.002 1079 Y CA -0.692 57.422 58.100 0.023 0.000 1.039 1079 Y CB 2.395 40.843 38.460 -0.020 0.000 1.271 1079 Y HN 0.718 nan 8.280 nan 0.000 0.467 1080 M N 3.238 122.532 119.600 -0.511 0.000 2.204 1080 M HA 0.415 4.898 4.480 0.006 0.000 0.293 1080 M C -1.571 174.455 176.300 -0.457 0.000 0.994 1080 M CA -0.390 54.435 55.300 -0.791 0.000 0.925 1080 M CB 1.811 33.414 32.600 -1.662 0.000 1.577 1080 M HN 0.863 nan 8.290 nan 0.000 0.439 1081 Q N 4.432 124.049 119.800 -0.305 0.000 2.241 1081 Q HA 0.892 5.235 4.340 0.006 0.000 0.262 1081 Q C -1.966 173.906 176.000 -0.212 0.000 1.014 1081 Q CA -0.745 54.927 55.803 -0.218 0.000 0.885 1081 Q CB 1.856 30.506 28.738 -0.147 0.000 1.311 1081 Q HN 0.885 nan 8.270 nan 0.000 0.461 1082 L N 1.353 122.569 121.223 -0.012 0.000 2.703 1082 L HA 0.369 4.713 4.340 0.006 0.000 0.257 1082 L C -0.927 175.949 176.870 0.009 0.000 0.923 1082 L CA -0.655 54.187 54.840 0.003 0.000 0.936 1082 L CB 2.311 44.371 42.059 0.001 0.000 1.482 1082 L HN 0.927 nan 8.230 nan 0.000 0.432 1083 T N -3.088 111.478 114.554 0.020 0.000 2.888 1083 T HA 0.343 4.696 4.350 0.006 0.000 0.288 1083 T C 0.978 175.697 174.700 0.032 0.000 1.063 1083 T CA 0.030 62.141 62.100 0.018 0.000 1.010 1083 T CB 1.719 70.594 68.868 0.011 0.000 1.214 1083 T HN 0.624 nan 8.240 nan 0.000 0.533 1084 S N -0.112 115.604 115.700 0.026 0.000 2.469 1084 S HA -0.102 4.371 4.470 0.006 0.000 0.238 1084 S C 1.887 176.512 174.600 0.042 0.000 0.998 1084 S CA 0.982 59.202 58.200 0.032 0.000 0.957 1084 S CB -0.794 62.420 63.200 0.023 0.000 0.764 1084 S HN 0.702 nan 8.310 nan 0.000 0.514 1085 V N 1.945 121.883 119.914 0.040 0.000 3.141 1085 V HA -0.045 4.079 4.120 0.006 0.000 0.265 1085 V C 1.136 177.283 176.094 0.088 0.000 1.126 1085 V CA 1.584 63.912 62.300 0.047 0.000 1.141 1085 V CB -0.536 31.303 31.823 0.026 0.000 0.743 1085 V HN 0.422 nan 8.190 nan 0.000 0.492 1086 D N -0.279 120.187 120.400 0.111 0.000 2.348 1086 D HA 0.074 4.717 4.640 0.006 0.000 0.211 1086 D C 1.007 177.445 176.300 0.229 0.000 0.998 1086 D CA 0.233 54.354 54.000 0.201 0.000 0.873 1086 D CB 0.215 41.112 40.800 0.163 0.000 0.925 1086 D HN 0.385 nan 8.370 nan 0.000 0.524 1087 S N 0.605 116.385 115.700 0.132 0.000 2.516 1087 S HA 0.454 4.928 4.470 0.006 0.000 0.282 1087 S C 0.366 175.002 174.600 0.060 0.000 1.286 1087 S CA -0.172 58.093 58.200 0.109 0.000 1.066 1087 S CB 1.142 64.379 63.200 0.063 0.000 0.884 1087 S HN 0.384 nan 8.310 nan 0.000 0.491 1088 A N 3.031 125.869 122.820 0.030 0.000 2.375 1088 A HA 0.560 4.883 4.320 0.006 0.000 0.299 1088 A C -1.682 175.792 177.584 -0.184 0.000 1.044 1088 A CA -0.715 51.234 52.037 -0.147 0.000 0.585 1088 A CB 0.456 19.238 19.000 -0.364 0.000 1.438 1088 A HN 0.553 nan 8.150 nan 0.000 0.574 1089 V N 0.848 120.597 119.914 -0.275 0.000 2.417 1089 V HA 0.569 4.692 4.120 0.006 0.000 0.291 1089 V C -1.343 174.532 176.094 -0.366 0.000 1.024 1089 V CA -0.193 61.969 62.300 -0.231 0.000 0.861 1089 V CB 0.854 32.569 31.823 -0.179 0.000 0.985 1089 V HN 0.654 nan 8.190 nan 0.000 0.436 1090 Y N 4.328 124.539 120.300 -0.150 0.000 2.377 1090 Y HA 0.695 5.248 4.550 0.005 0.000 0.339 1090 Y C -0.305 175.511 175.900 -0.141 0.000 1.011 1090 Y CA -0.662 57.424 58.100 -0.022 0.000 1.093 1090 Y CB 1.592 40.104 38.460 0.087 0.000 1.201 1090 Y HN 0.495 nan 8.280 nan 0.000 0.455 1091 F N 1.779 121.838 119.950 0.181 0.000 2.522 1091 F HA 0.644 5.174 4.527 0.006 0.000 0.324 1091 F C -0.070 175.559 175.800 -0.284 0.000 1.077 1091 F CA -1.203 56.808 58.000 0.018 0.000 0.944 1091 F CB 1.315 40.377 39.000 0.104 0.000 1.175 1091 F HN 0.535 nan 8.300 nan 0.000 0.468 1092 c N 0.967 119.329 118.600 -0.397 0.000 2.454 1092 c HA 1.011 5.584 4.570 0.006 0.000 0.336 1092 c C -0.418 173.295 174.090 -0.629 0.000 1.189 1092 c CA -0.899 54.817 56.329 -1.023 0.000 1.877 1092 c CB 0.498 42.126 42.510 -1.472 0.000 2.348 1092 c HN 1.125 nan 8.230 nan 0.000 0.508 1093 A N 2.451 124.857 122.820 -0.691 0.000 2.513 1093 A HA 0.750 5.073 4.320 0.006 0.000 0.296 1093 A C -0.710 176.646 177.584 -0.379 0.000 1.052 1093 A CA -0.494 51.144 52.037 -0.666 0.000 0.714 1093 A CB 0.969 19.070 19.000 -1.499 0.000 1.279 1093 A HN 1.015 nan 8.150 nan 0.000 0.397 1094 R N 0.893 121.290 120.500 -0.171 0.000 2.500 1094 R HA 0.678 5.022 4.340 0.006 0.000 0.275 1094 R C -0.003 176.309 176.300 0.021 0.000 1.051 1094 R CA 0.576 56.651 56.100 -0.042 0.000 1.088 1094 R CB 0.878 31.178 30.300 0.001 0.000 1.063 1094 R HN 1.003 nan 8.270 nan 0.000 0.511 1095 S N 0.834 116.582 115.700 0.080 0.000 2.546 1095 S HA 0.572 5.046 4.470 0.006 0.000 0.274 1095 S C -0.113 174.573 174.600 0.143 0.000 1.121 1095 S CA -0.902 57.362 58.200 0.108 0.000 0.887 1095 S CB 1.880 65.160 63.200 0.134 0.000 1.094 1095 S HN 0.739 nan 8.310 nan 0.000 0.474 1096 G N 0.369 109.230 108.800 0.101 0.000 2.616 1096 G HA2 0.453 4.416 3.960 0.006 0.000 0.268 1096 G HA3 0.453 4.416 3.960 0.006 0.000 0.268 1096 G C 0.573 175.570 174.900 0.161 0.000 1.213 1096 G CA -1.008 44.139 45.100 0.080 0.000 0.926 1096 G HN 0.783 nan 8.290 nan 0.000 0.523 1097 L N -0.404 120.881 121.223 0.104 0.000 2.395 1097 L HA 0.103 4.447 4.340 0.006 0.000 0.218 1097 L C 2.309 179.274 176.870 0.158 0.000 1.130 1097 L CA 0.443 55.379 54.840 0.160 0.000 0.826 1097 L CB -0.246 41.837 42.059 0.040 0.000 0.941 1097 L HN 0.414 nan 8.230 nan 0.000 0.451 1098 L N -1.699 119.582 121.223 0.096 0.000 2.453 1098 L HA 0.086 4.430 4.340 0.006 0.000 0.190 1098 L C 2.223 179.142 176.870 0.082 0.000 1.093 1098 L CA 0.121 55.010 54.840 0.082 0.000 0.834 1098 L CB -0.176 41.913 42.059 0.051 0.000 1.090 1098 L HN 0.084 nan 8.230 nan 0.000 0.489 1099 R N 0.372 120.879 120.500 0.012 0.000 0.604 1099 R HA 0.062 4.405 4.340 0.006 0.000 0.044 1099 R C 0.150 176.449 176.300 -0.002 0.000 0.427 1099 R CA 0.534 56.583 56.100 -0.086 0.000 2.173 1099 R CB -0.268 29.798 30.300 -0.390 0.000 0.474 1099 R HN 0.062 nan 8.270 nan 0.000 0.809 1100 M N 2.190 121.696 119.600 -0.157 0.000 2.080 1100 M HA 0.060 4.543 4.480 0.006 0.000 0.350 1100 M C -0.171 176.156 176.300 0.044 0.000 1.143 1100 M CA -0.311 54.947 55.300 -0.069 0.000 1.064 1100 M CB 1.441 33.920 32.600 -0.201 0.000 1.429 1100 M HN 0.409 nan 8.290 nan 0.000 0.418 1101 D N 1.100 121.534 120.400 0.056 0.000 2.277 1101 D HA -0.092 4.551 4.640 0.006 0.000 0.208 1101 D C -0.553 175.890 176.300 0.239 0.000 0.962 1101 D CA 1.125 55.286 54.000 0.268 0.000 0.865 1101 D CB -0.003 41.005 40.800 0.347 0.000 0.939 1101 D HN 0.360 nan 8.370 nan 0.000 0.510 1102 Y N -1.034 119.413 120.300 0.245 0.000 2.373 1102 Y HA 0.434 4.987 4.550 0.005 0.000 0.336 1102 Y C -1.007 175.008 175.900 0.192 0.000 0.979 1102 Y CA -1.267 56.982 58.100 0.249 0.000 1.080 1102 Y CB 1.275 39.815 38.460 0.134 0.000 1.190 1102 Y HN -0.204 nan 8.280 nan 0.000 0.446 1103 W N 1.448 122.831 121.300 0.140 0.000 2.689 1103 W HA 0.716 5.379 4.660 0.005 0.000 0.340 1103 W C 0.453 177.034 176.519 0.104 0.000 1.060 1103 W CA -1.131 56.255 57.345 0.068 0.000 1.218 1103 W CB 1.538 30.988 29.460 -0.017 0.000 1.410 1103 W HN 0.673 nan 8.180 nan 0.000 0.528 1104 G N 1.078 110.054 108.800 0.293 0.000 2.588 1104 G HA2 0.231 4.194 3.960 0.006 0.000 0.281 1104 G HA3 0.231 4.194 3.960 0.006 0.000 0.281 1104 G C 0.570 175.668 174.900 0.329 0.000 1.236 1104 G CA -0.401 44.821 45.100 0.203 0.000 0.969 1104 G HN 0.519 nan 8.290 nan 0.000 0.504 1105 Q N -0.316 119.595 119.800 0.185 0.000 2.451 1105 Q HA 0.249 4.592 4.340 0.006 0.000 0.206 1105 Q C 0.799 176.809 176.000 0.017 0.000 0.947 1105 Q CA 0.918 56.825 55.803 0.174 0.000 0.937 1105 Q CB -0.188 28.603 28.738 0.088 0.000 1.025 1105 Q HN 1.763 nan 8.270 nan 0.000 0.511 1106 G N 0.209 108.883 108.800 -0.210 0.000 2.692 1106 G HA2 -0.132 3.831 3.960 0.006 0.000 0.686 1106 G HA3 -0.132 3.831 3.960 0.006 0.000 0.686 1106 G C -0.953 173.755 174.900 -0.320 0.000 1.243 1106 G CA -0.266 44.374 45.100 -0.766 0.000 0.782 1106 G HN 0.193 nan 8.290 nan 0.000 0.625 1107 T N 0.943 115.355 114.554 -0.236 0.000 2.881 1107 T HA 0.621 4.974 4.350 0.006 0.000 0.291 1107 T C 0.278 174.973 174.700 -0.009 0.000 0.990 1107 T CA 0.280 62.348 62.100 -0.053 0.000 0.976 1107 T CB 1.603 70.500 68.868 0.048 0.000 0.970 1107 T HN 1.283 nan 8.240 nan 0.000 0.438 1108 S N 2.807 118.502 115.700 -0.008 0.000 2.523 1108 S HA 0.533 5.006 4.470 0.006 0.000 0.275 1108 S C -0.332 174.310 174.600 0.070 0.000 1.281 1108 S CA -0.450 57.761 58.200 0.020 0.000 1.050 1108 S CB 0.115 63.316 63.200 0.002 0.000 0.937 1108 S HN 0.489 nan 8.310 nan 0.000 0.492 1109 V N 5.458 125.445 119.914 0.123 0.000 2.483 1109 V HA 0.437 4.560 4.120 0.006 0.000 0.297 1109 V C -0.160 175.998 176.094 0.106 0.000 1.027 1109 V CA -0.660 61.718 62.300 0.130 0.000 0.855 1109 V CB 1.925 33.873 31.823 0.209 0.000 0.995 1109 V HN 0.945 nan 8.190 nan 0.000 0.424 1110 T N 4.365 118.958 114.554 0.065 0.000 2.792 1110 T HA 0.522 4.875 4.350 0.006 0.000 0.280 1110 T C -0.340 174.386 174.700 0.042 0.000 0.990 1110 T CA -0.383 61.748 62.100 0.051 0.000 0.960 1110 T CB 1.692 70.581 68.868 0.034 0.000 0.939 1110 T HN 0.308 nan 8.240 nan 0.000 0.439 1111 V N 3.428 123.368 119.914 0.044 0.000 2.333 1111 V HA 0.664 4.788 4.120 0.006 0.000 0.274 1111 V C 0.134 176.242 176.094 0.024 0.000 1.028 1111 V CA -0.298 62.021 62.300 0.032 0.000 0.851 1111 V CB 1.161 33.007 31.823 0.037 0.000 1.000 1111 V HN 0.909 nan 8.190 nan 0.000 0.456 1112 S N 3.719 119.429 115.700 0.017 0.000 2.546 1112 S HA 0.834 5.307 4.470 0.006 0.000 0.274 1112 S C 0.029 174.634 174.600 0.009 0.000 1.121 1112 S CA 0.245 58.453 58.200 0.014 0.000 0.887 1112 S CB 1.806 65.014 63.200 0.014 0.000 1.094 1112 S HN 1.026 nan 8.310 nan 0.000 0.474 1113 S N 0.000 115.705 115.700 0.008 0.000 2.498 1113 S HA 0.000 4.473 4.470 0.006 0.000 0.327 1113 S CA 0.000 58.203 58.200 0.005 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