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 3jqw_1_B DATA FIRST_RESID 902 DATA SEQUENCE VYPIGTEKEP NNSKETASGP IVPGIPVSGT IENTSDQDYF YFDVITPGEV DATA SEQUENCE KIDINKLGYG GATWVVYDEN NNAVSYATDD GQNLSGKFKA DKPGRYYIHL DATA SEQUENCE YMFNGSYMPY RINIEGSVGR 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 902 V HA 0.000 nan 4.120 nan 0.000 0.244 902 V C 0.000 176.027 176.094 -0.112 0.000 1.182 902 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 902 V CB 0.000 31.665 31.823 -0.263 0.000 1.184 903 Y N 4.361 124.680 120.300 0.031 0.000 2.511 903 Y HA 0.460 4.996 4.550 -0.022 0.000 0.332 903 Y C -1.810 174.102 175.900 0.020 0.000 1.177 903 Y CA -1.878 56.235 58.100 0.021 0.000 1.422 903 Y CB -0.476 37.994 38.460 0.016 0.000 1.271 903 Y HN 0.298 nan 8.280 nan 0.000 0.550 904 P HA 0.084 nan 4.420 nan 0.000 0.270 904 P C -0.288 177.058 177.300 0.078 0.000 1.223 904 P CA -0.219 62.934 63.100 0.088 0.000 0.785 904 P CB 0.676 32.410 31.700 0.057 0.000 0.923 905 I N -2.444 118.149 120.570 0.038 0.000 2.612 905 I HA 0.614 4.773 4.170 -0.018 0.000 0.295 905 I C 0.901 177.030 176.117 0.020 0.000 1.011 905 I CA -0.389 60.936 61.300 0.043 0.000 1.326 905 I CB 1.298 39.334 38.000 0.060 0.000 1.427 905 I HN 0.381 nan 8.210 nan 0.000 0.537 906 G N 3.007 111.816 108.800 0.015 0.000 3.274 906 G HA2 0.341 4.290 3.960 -0.018 0.000 0.250 906 G HA3 0.341 4.290 3.960 -0.018 0.000 0.250 906 G C 0.145 175.044 174.900 -0.001 0.000 1.024 906 G CA 0.092 45.186 45.100 -0.009 0.000 0.840 906 G HN 0.652 nan 8.290 nan 0.000 0.522 907 T N 0.383 114.958 114.554 0.035 0.000 2.883 907 T HA 0.440 4.779 4.350 -0.018 0.000 0.301 907 T C -0.654 174.131 174.700 0.142 0.000 1.158 907 T CA -0.780 61.352 62.100 0.054 0.000 1.007 907 T CB 2.530 71.414 68.868 0.026 0.000 1.186 907 T HN 0.377 nan 8.240 nan 0.000 0.499 908 E N 1.095 121.423 120.200 0.212 0.000 2.392 908 E HA 0.366 4.705 4.350 -0.018 0.000 0.259 908 E C -0.994 175.683 176.600 0.130 0.000 1.108 908 E CA -0.601 55.973 56.400 0.290 0.000 0.916 908 E CB 0.585 30.516 29.700 0.385 0.000 0.989 908 E HN 0.390 nan 8.360 nan 0.000 0.432 909 K N 2.221 122.672 120.400 0.085 0.000 2.507 909 K HA 0.222 4.532 4.320 -0.018 0.000 0.253 909 K C -0.844 175.780 176.600 0.039 0.000 0.969 909 K CA -0.657 55.666 56.287 0.059 0.000 0.908 909 K CB 1.443 33.981 32.500 0.063 0.000 1.127 909 K HN 0.413 nan 8.250 nan 0.000 0.437 910 E N 3.488 123.714 120.200 0.044 0.000 2.366 910 E HA 0.168 4.507 4.350 -0.018 0.000 0.266 910 E C -1.898 174.723 176.600 0.035 0.000 1.051 910 E CA -1.650 54.774 56.400 0.041 0.000 0.884 910 E CB 0.432 30.163 29.700 0.052 0.000 1.006 910 E HN 0.429 nan 8.360 nan 0.000 0.417 911 P HA 0.238 nan 4.420 nan 0.000 0.285 911 P C -0.463 176.848 177.300 0.018 0.000 1.259 911 P CA -0.500 62.617 63.100 0.028 0.000 0.794 911 P CB 0.510 32.223 31.700 0.021 0.000 0.940 912 N N 0.621 119.335 118.700 0.023 0.000 2.588 912 N HA 0.035 4.764 4.740 -0.018 0.000 0.298 912 N C -0.277 175.288 175.510 0.092 0.000 1.718 912 N CA -0.474 52.582 53.050 0.011 0.000 0.888 912 N CB -0.782 37.659 38.487 -0.078 0.000 1.389 912 N HN 0.104 nan 8.380 nan 0.000 0.491 913 N N 0.331 119.072 118.700 0.069 0.000 2.383 913 N HA 0.015 4.744 4.740 -0.018 0.000 0.192 913 N C -0.292 175.196 175.510 -0.037 0.000 1.141 913 N CA 0.198 53.335 53.050 0.146 0.000 0.851 913 N CB 0.463 39.007 38.487 0.094 0.000 0.976 913 N HN 0.564 nan 8.380 nan 0.000 0.465 914 S N -1.481 114.002 115.700 -0.362 0.000 2.618 914 S HA 0.408 4.868 4.470 -0.018 0.000 0.277 914 S C 0.706 174.676 174.600 -1.050 0.000 1.138 914 S CA -0.833 56.819 58.200 -0.913 0.000 0.844 914 S CB 2.566 65.481 63.200 -0.475 0.000 1.127 914 S HN -0.189 nan 8.310 nan 0.000 0.474 915 K N 0.618 120.289 120.400 -1.214 0.000 2.089 915 K HA -0.187 4.122 4.320 -0.018 0.000 0.210 915 K C 1.418 177.760 176.600 -0.429 0.000 1.048 915 K CA 2.246 58.100 56.287 -0.722 0.000 0.926 915 K CB -0.295 31.691 32.500 -0.856 0.000 0.714 915 K HN 0.671 nan 8.250 nan 0.000 0.448 916 E N -0.604 119.369 120.200 -0.378 0.000 2.268 916 E HA -0.096 4.243 4.350 -0.018 0.000 0.195 916 E C 1.300 177.828 176.600 -0.120 0.000 0.995 916 E CA 1.415 57.683 56.400 -0.221 0.000 0.836 916 E CB 0.093 29.673 29.700 -0.200 0.000 0.763 916 E HN 0.406 nan 8.360 nan 0.000 0.491 917 T N -2.355 112.125 114.554 -0.124 0.000 3.215 917 T HA 0.566 4.905 4.350 -0.018 0.000 0.271 917 T C 0.578 175.299 174.700 0.035 0.000 1.012 917 T CA -0.183 61.895 62.100 -0.037 0.000 0.899 917 T CB 0.229 69.066 68.868 -0.052 0.000 1.089 917 T HN 0.099 nan 8.240 nan 0.000 0.552 918 A N 1.534 124.419 122.820 0.108 0.000 2.498 918 A HA 0.523 4.832 4.320 -0.018 0.000 0.239 918 A C 0.608 178.350 177.584 0.264 0.000 1.068 918 A CA -0.346 51.829 52.037 0.230 0.000 0.766 918 A CB 0.027 19.327 19.000 0.501 0.000 1.003 918 A HN 0.482 nan 8.150 nan 0.000 0.497 919 S N 0.530 116.263 115.700 0.055 0.000 2.545 919 S HA 0.674 5.133 4.470 -0.018 0.000 0.275 919 S C 0.575 175.166 174.600 -0.014 0.000 1.299 919 S CA 0.246 58.482 58.200 0.059 0.000 1.048 919 S CB 1.117 64.309 63.200 -0.014 0.000 0.938 919 S HN 1.597 nan 8.310 nan 0.000 0.496 920 G N 2.470 111.120 108.800 -0.251 0.000 2.320 920 G HA2 0.490 4.439 3.960 -0.018 0.000 0.296 920 G HA3 0.490 4.439 3.960 -0.018 0.000 0.296 920 G C -3.560 171.040 174.900 -0.500 0.000 1.306 920 G CA -0.840 43.793 45.100 -0.778 0.000 0.836 920 G HN 0.455 nan 8.290 nan 0.000 0.517 921 P HA 0.614 nan 4.420 nan 0.000 0.281 921 P C -0.886 176.326 177.300 -0.146 0.000 1.249 921 P CA -0.474 62.385 63.100 -0.402 0.000 0.810 921 P CB 1.548 33.237 31.700 -0.018 0.000 1.008 922 I N 2.269 122.796 120.570 -0.072 0.000 2.385 922 I HA 0.324 4.483 4.170 -0.018 0.000 0.294 922 I C 0.574 176.665 176.117 -0.043 0.000 0.988 922 I CA -0.933 60.336 61.300 -0.052 0.000 1.265 922 I CB 1.079 39.028 38.000 -0.084 0.000 1.388 922 I HN 0.201 nan 8.210 nan 0.000 0.480 923 V N 4.168 124.042 119.914 -0.065 0.000 3.040 923 V HA 0.773 4.882 4.120 -0.018 0.000 0.312 923 V C -2.820 173.211 176.094 -0.104 0.000 1.115 923 V CA -2.525 59.734 62.300 -0.068 0.000 0.998 923 V CB 1.829 33.639 31.823 -0.020 0.000 1.042 923 V HN 0.509 nan 8.190 nan 0.000 0.433 924 P HA 0.382 nan 4.420 nan 0.000 0.269 924 P C 0.985 178.235 177.300 -0.084 0.000 1.209 924 P CA 1.821 64.849 63.100 -0.120 0.000 0.776 924 P CB 0.887 32.518 31.700 -0.115 0.000 0.876 925 G N 1.767 110.517 108.800 -0.084 0.000 2.205 925 G HA2 -0.202 3.747 3.960 -0.018 0.000 0.261 925 G HA3 -0.202 3.747 3.960 -0.018 0.000 0.261 925 G C 0.078 174.943 174.900 -0.058 0.000 0.980 925 G CA -0.294 44.768 45.100 -0.063 0.000 0.632 925 G HN 0.510 nan 8.290 nan 0.000 0.533 926 I N 2.604 123.135 120.570 -0.065 0.000 2.428 926 I HA 0.277 4.436 4.170 -0.018 0.000 0.279 926 I C -2.145 173.927 176.117 -0.075 0.000 1.040 926 I CA -1.892 59.374 61.300 -0.057 0.000 1.171 926 I CB 1.245 39.221 38.000 -0.040 0.000 1.312 926 I HN -0.090 nan 8.210 nan 0.000 0.470 927 P HA 0.158 nan 4.420 nan 0.000 0.272 927 P C -0.421 176.829 177.300 -0.084 0.000 1.223 927 P CA -0.129 62.918 63.100 -0.088 0.000 0.784 927 P CB 1.304 32.959 31.700 -0.075 0.000 0.923 928 V N 2.048 121.899 119.914 -0.105 0.000 2.384 928 V HA 0.246 4.356 4.120 -0.018 0.000 0.287 928 V C 0.424 176.468 176.094 -0.083 0.000 1.020 928 V CA -0.324 61.922 62.300 -0.089 0.000 0.850 928 V CB 1.269 33.010 31.823 -0.136 0.000 0.987 928 V HN 0.505 nan 8.190 nan 0.000 0.436 929 S N 2.781 118.431 115.700 -0.083 0.000 2.585 929 S HA 0.897 5.356 4.470 -0.018 0.000 0.277 929 S C 0.446 174.897 174.600 -0.248 0.000 1.241 929 S CA 0.043 58.139 58.200 -0.173 0.000 1.041 929 S CB 1.690 64.808 63.200 -0.137 0.000 0.987 929 S HN 1.203 nan 8.310 nan 0.000 0.512 930 G N 0.498 108.899 108.800 -0.665 0.000 2.488 930 G HA2 0.581 4.530 3.960 -0.018 0.000 0.301 930 G HA3 0.581 4.530 3.960 -0.018 0.000 0.301 930 G C -1.702 172.566 174.900 -1.054 0.000 1.339 930 G CA -0.571 44.124 45.100 -0.674 0.000 0.803 930 G HN 0.609 nan 8.290 nan 0.000 0.482 931 T N 0.639 114.920 114.554 -0.455 0.000 2.971 931 T HA 0.440 4.779 4.350 -0.018 0.000 0.304 931 T C -0.285 174.485 174.700 0.117 0.000 1.038 931 T CA -0.291 61.660 62.100 -0.248 0.000 1.007 931 T CB 1.351 70.077 68.868 -0.237 0.000 1.055 931 T HN 0.491 nan 8.240 nan 0.000 0.451 932 I N 3.643 124.325 120.570 0.187 0.000 2.329 932 I HA 0.127 4.287 4.170 -0.018 0.000 0.295 932 I C 1.507 177.646 176.117 0.037 0.000 1.109 932 I CA -0.419 60.971 61.300 0.150 0.000 1.297 932 I CB 0.647 38.716 38.000 0.114 0.000 1.433 932 I HN 0.630 nan 8.210 nan 0.000 0.509 933 E N 4.713 124.974 120.200 0.101 0.000 2.160 933 E HA -0.163 4.177 4.350 -0.018 0.000 0.195 933 E C -0.034 176.697 176.600 0.219 0.000 0.991 933 E CA 1.024 57.531 56.400 0.178 0.000 0.810 933 E CB -0.262 29.542 29.700 0.173 0.000 0.742 933 E HN 0.905 nan 8.360 nan 0.000 0.466 934 N N -3.509 115.283 118.700 0.153 0.000 3.717 934 N HA -0.062 4.668 4.740 -0.018 0.000 0.239 934 N C 0.258 175.841 175.510 0.122 0.000 1.388 934 N CA 0.263 53.397 53.050 0.140 0.000 0.828 934 N CB -0.038 38.528 38.487 0.132 0.000 1.468 934 N HN -0.189 nan 8.380 nan 0.000 0.445 935 T N -3.282 111.341 114.554 0.116 0.000 3.077 935 T HA -0.015 4.324 4.350 -0.018 0.000 0.269 935 T C 0.865 175.649 174.700 0.139 0.000 1.146 935 T CA 1.408 63.587 62.100 0.132 0.000 1.091 935 T CB -0.526 68.420 68.868 0.130 0.000 0.892 935 T HN 0.413 nan 8.240 nan 0.000 0.533 936 S N 0.896 116.670 115.700 0.122 0.000 2.517 936 S HA 0.144 4.604 4.470 -0.018 0.000 0.214 936 S C 0.385 175.062 174.600 0.129 0.000 0.991 936 S CA -0.311 57.958 58.200 0.115 0.000 0.906 936 S CB -0.087 63.168 63.200 0.092 0.000 0.789 936 S HN 0.589 nan 8.310 nan 0.000 0.513 937 D N 2.851 123.336 120.400 0.141 0.000 2.339 937 D HA 0.131 4.761 4.640 -0.018 0.000 0.241 937 D C -0.349 176.063 176.300 0.187 0.000 1.183 937 D CA -0.072 54.018 54.000 0.151 0.000 0.859 937 D CB 0.416 41.302 40.800 0.144 0.000 1.067 937 D HN -0.005 nan 8.370 nan 0.000 0.484 938 Q N 2.906 122.833 119.800 0.211 0.000 2.256 938 Q HA 0.322 4.652 4.340 -0.018 0.000 0.254 938 Q C -0.879 175.263 176.000 0.236 0.000 0.916 938 Q CA -0.420 55.545 55.803 0.270 0.000 0.932 938 Q CB 1.566 30.528 28.738 0.372 0.000 1.207 938 Q HN 0.444 nan 8.270 nan 0.000 0.426 939 D N 2.597 123.099 120.400 0.169 0.000 2.453 939 D HA 0.292 4.921 4.640 -0.018 0.000 0.238 939 D C -0.826 175.462 176.300 -0.020 0.000 1.088 939 D CA -0.185 53.867 54.000 0.088 0.000 0.854 939 D CB 0.548 41.478 40.800 0.217 0.000 1.076 939 D HN 0.297 nan 8.370 nan 0.000 0.533 940 Y N 1.367 121.588 120.300 -0.132 0.000 2.361 940 Y HA 0.557 5.096 4.550 -0.018 0.000 0.332 940 Y C -0.049 175.662 175.900 -0.315 0.000 1.101 940 Y CA -0.706 57.387 58.100 -0.011 0.000 1.137 940 Y CB 1.241 39.729 38.460 0.046 0.000 1.207 940 Y HN 0.193 nan 8.280 nan 0.000 0.463 941 F N 1.258 121.448 119.950 0.400 0.000 2.629 941 F HA 0.529 5.048 4.527 -0.014 0.000 0.316 941 F C -0.886 175.131 175.800 0.361 0.000 1.081 941 F CA -1.416 56.757 58.000 0.289 0.000 0.954 941 F CB 1.748 40.844 39.000 0.160 0.000 1.337 941 F HN 0.413 nan 8.300 nan 0.000 0.474 942 Y N 0.559 121.063 120.300 0.341 0.000 2.581 942 Y HA 0.848 5.389 4.550 -0.015 0.000 0.345 942 Y C -1.649 174.350 175.900 0.164 0.000 1.036 942 Y CA -2.120 55.992 58.100 0.020 0.000 1.042 942 Y CB 1.837 40.162 38.460 -0.225 0.000 1.289 942 Y HN 0.526 nan 8.280 nan 0.000 0.471 943 F N -0.602 119.448 119.950 0.167 0.000 2.662 943 F HA 0.699 5.219 4.527 -0.012 0.000 0.312 943 F C -1.757 174.166 175.800 0.205 0.000 1.113 943 F CA -1.221 56.850 58.000 0.117 0.000 0.951 943 F CB 1.698 40.717 39.000 0.030 0.000 1.344 943 F HN 0.380 nan 8.300 nan 0.000 0.462 944 D N 1.690 122.307 120.400 0.361 0.000 2.278 944 D HA 0.465 5.095 4.640 -0.018 0.000 0.245 944 D C -0.914 175.564 176.300 0.298 0.000 1.052 944 D CA -0.274 53.875 54.000 0.248 0.000 0.834 944 D CB 2.799 43.707 40.800 0.180 0.000 1.194 944 D HN 0.416 nan 8.370 nan 0.000 0.481 945 V N 3.922 124.018 119.914 0.302 0.000 2.407 945 V HA 0.152 4.261 4.120 -0.018 0.000 0.278 945 V C 1.196 177.391 176.094 0.168 0.000 1.037 945 V CA -0.440 62.008 62.300 0.247 0.000 0.900 945 V CB 1.581 33.581 31.823 0.296 0.000 0.983 945 V HN 0.477 nan 8.190 nan 0.000 0.459 946 I N 2.590 123.228 120.570 0.113 0.000 3.339 946 I HA 0.147 4.306 4.170 -0.018 0.000 0.285 946 I C 0.981 177.137 176.117 0.066 0.000 1.201 946 I CA 0.982 62.330 61.300 0.081 0.000 1.434 946 I CB 0.298 38.335 38.000 0.061 0.000 1.152 946 I HN 0.652 nan 8.210 nan 0.000 0.443 947 T N 1.383 115.974 114.554 0.061 0.000 2.916 947 T HA 0.471 4.810 4.350 -0.018 0.000 0.305 947 T C -2.741 171.987 174.700 0.047 0.000 1.119 947 T CA -1.366 60.763 62.100 0.048 0.000 1.008 947 T CB 2.210 71.096 68.868 0.030 0.000 1.129 947 T HN -0.285 nan 8.240 nan 0.000 0.480 948 P HA 0.495 nan 4.420 nan 0.000 0.266 948 P C -0.219 177.084 177.300 0.006 0.000 1.193 948 P CA 0.509 63.634 63.100 0.042 0.000 0.770 948 P CB 0.512 32.240 31.700 0.047 0.000 0.836 949 G N 0.594 109.380 108.800 -0.024 0.000 2.316 949 G HA2 0.163 4.113 3.960 -0.018 0.000 0.296 949 G HA3 0.163 4.113 3.960 -0.018 0.000 0.296 949 G C -1.514 173.303 174.900 -0.139 0.000 1.399 949 G CA -0.640 44.422 45.100 -0.065 0.000 0.833 949 G HN 0.287 nan 8.290 nan 0.000 0.565 950 E N -0.593 119.517 120.200 -0.150 0.000 2.392 950 E HA 0.421 4.761 4.350 -0.018 0.000 0.264 950 E C -0.201 176.198 176.600 -0.335 0.000 1.024 950 E CA 0.081 56.350 56.400 -0.218 0.000 0.903 950 E CB 1.728 31.340 29.700 -0.146 0.000 0.963 950 E HN 0.348 nan 8.360 nan 0.000 0.432 951 V N 3.486 123.068 119.914 -0.553 0.000 2.656 951 V HA 0.378 4.488 4.120 -0.018 0.000 0.307 951 V C -0.029 175.807 176.094 -0.430 0.000 1.051 951 V CA -0.786 61.143 62.300 -0.620 0.000 0.893 951 V CB 2.102 33.299 31.823 -1.045 0.000 0.999 951 V HN 0.472 nan 8.190 nan 0.000 0.426 952 K N 3.976 124.204 120.400 -0.285 0.000 2.397 952 K HA 0.767 5.076 4.320 -0.018 0.000 0.253 952 K C -1.715 174.786 176.600 -0.164 0.000 0.932 952 K CA -0.600 55.602 56.287 -0.142 0.000 0.795 952 K CB 1.928 34.367 32.500 -0.103 0.000 1.159 952 K HN 0.639 nan 8.250 nan 0.000 0.424 953 I N 2.854 123.382 120.570 -0.070 0.000 2.498 953 I HA 0.299 4.458 4.170 -0.018 0.000 0.290 953 I C -1.039 175.073 176.117 -0.010 0.000 1.032 953 I CA -0.644 60.540 61.300 -0.195 0.000 1.073 953 I CB 2.032 39.727 38.000 -0.508 0.000 1.251 953 I HN 0.499 nan 8.210 nan 0.000 0.426 954 D N 8.019 128.374 120.400 -0.075 0.000 2.620 954 D HA 0.446 5.075 4.640 -0.018 0.000 0.252 954 D C -0.700 175.585 176.300 -0.025 0.000 1.207 954 D CA -0.175 53.840 54.000 0.025 0.000 0.884 954 D CB 2.669 43.470 40.800 0.002 0.000 1.262 954 D HN 0.273 nan 8.370 nan 0.000 0.552 955 I N 2.260 122.867 120.570 0.062 0.000 2.328 955 I HA 0.166 4.326 4.170 -0.018 0.000 0.287 955 I C 0.145 176.288 176.117 0.045 0.000 1.012 955 I CA -0.582 60.719 61.300 0.002 0.000 1.195 955 I CB 0.951 38.928 38.000 -0.039 0.000 1.350 955 I HN 0.017 nan 8.210 nan 0.000 0.464 956 N N 6.590 125.302 118.700 0.020 0.000 2.497 956 N HA 0.161 4.890 4.740 -0.018 0.000 0.268 956 N C -0.713 174.810 175.510 0.021 0.000 1.171 956 N CA -0.423 52.633 53.050 0.011 0.000 0.948 956 N CB 0.830 39.311 38.487 -0.010 0.000 1.069 956 N HN 0.429 nan 8.380 nan 0.000 0.460 957 K N 2.410 122.804 120.400 -0.010 0.000 2.262 957 K HA 0.220 4.529 4.320 -0.018 0.000 0.282 957 K C 0.309 176.859 176.600 -0.084 0.000 1.066 957 K CA -0.143 56.123 56.287 -0.035 0.000 0.901 957 K CB 0.933 33.396 32.500 -0.062 0.000 1.089 957 K HN 0.437 nan 8.250 nan 0.000 0.476 958 L N 1.708 122.877 121.223 -0.089 0.000 2.728 958 L HA 0.264 4.593 4.340 -0.018 0.000 0.238 958 L C 0.854 177.606 176.870 -0.196 0.000 1.143 958 L CA -0.341 54.422 54.840 -0.129 0.000 0.937 958 L CB 0.497 42.498 42.059 -0.097 0.000 1.225 958 L HN 0.719 nan 8.230 nan 0.000 0.507 959 G N -1.645 107.014 108.800 -0.235 0.000 3.086 959 G HA2 0.510 4.460 3.960 -0.018 0.000 0.282 959 G HA3 0.510 4.460 3.960 -0.018 0.000 0.282 959 G C -1.913 172.740 174.900 -0.411 0.000 1.343 959 G CA -0.374 44.554 45.100 -0.287 0.000 0.895 959 G HN -0.202 nan 8.290 nan 0.000 0.557 960 Y N -0.564 119.744 120.300 0.013 0.000 2.420 960 Y HA 0.687 5.228 4.550 -0.016 0.000 0.334 960 Y C 0.831 176.712 175.900 -0.032 0.000 1.094 960 Y CA 0.306 58.403 58.100 -0.006 0.000 1.126 960 Y CB 2.159 40.626 38.460 0.011 0.000 1.217 960 Y HN 1.158 nan 8.280 nan 0.000 0.462 961 G N -0.130 108.728 108.800 0.097 0.000 2.351 961 G HA2 0.365 4.314 3.960 -0.018 0.000 0.353 961 G HA3 0.365 4.314 3.960 -0.018 0.000 0.353 961 G C -1.028 173.759 174.900 -0.189 0.000 1.358 961 G CA -0.611 44.464 45.100 -0.040 0.000 0.995 961 G HN 0.897 nan 8.290 nan 0.000 0.611 962 G N -0.565 107.976 108.800 -0.431 0.000 2.319 962 G HA2 0.895 4.845 3.960 -0.018 0.000 0.308 962 G HA3 0.895 4.845 3.960 -0.018 0.000 0.308 962 G C 0.105 174.236 174.900 -1.283 0.000 1.117 962 G CA 0.939 45.493 45.100 -0.909 0.000 0.903 962 G HN 1.909 nan 8.290 nan 0.000 0.436 963 A N 2.003 124.389 122.820 -0.723 0.000 2.515 963 A HA 0.951 5.260 4.320 -0.018 0.000 0.296 963 A C -0.320 177.107 177.584 -0.262 0.000 1.094 963 A CA -0.562 51.182 52.037 -0.489 0.000 0.718 963 A CB 2.286 21.106 19.000 -0.300 0.000 1.307 963 A HN 1.094 nan 8.150 nan 0.000 0.408 964 T N 0.173 114.491 114.554 -0.394 0.000 2.731 964 T HA 0.771 5.110 4.350 -0.018 0.000 0.300 964 T C -2.009 172.478 174.700 -0.356 0.000 1.283 964 T CA -0.293 61.597 62.100 -0.349 0.000 1.005 964 T CB 1.050 69.782 68.868 -0.226 0.000 1.420 964 T HN 1.336 nan 8.240 nan 0.000 0.503 965 W N 0.812 121.980 121.300 -0.221 0.000 3.062 965 W HA 0.770 5.421 4.660 -0.015 0.000 0.336 965 W C -2.296 174.178 176.519 -0.075 0.000 1.224 965 W CA -1.028 56.227 57.345 -0.151 0.000 1.159 965 W CB 0.534 29.925 29.460 -0.114 0.000 1.454 965 W HN 0.545 nan 8.180 nan 0.000 0.569 966 V N 1.793 121.936 119.914 0.381 0.000 2.760 966 V HA 0.436 4.545 4.120 -0.018 0.000 0.309 966 V C -0.449 175.727 176.094 0.136 0.000 1.077 966 V CA -0.935 61.375 62.300 0.017 0.000 0.910 966 V CB 1.682 33.296 31.823 -0.348 0.000 1.008 966 V HN 0.419 nan 8.190 nan 0.000 0.424 967 V N 4.347 124.258 119.914 -0.005 0.000 2.427 967 V HA 0.525 4.634 4.120 -0.018 0.000 0.286 967 V C -1.020 174.896 176.094 -0.296 0.000 1.034 967 V CA -0.555 61.738 62.300 -0.011 0.000 0.893 967 V CB 1.360 33.194 31.823 0.017 0.000 0.982 967 V HN 0.753 nan 8.190 nan 0.000 0.452 968 Y N 2.233 122.602 120.300 0.116 0.000 2.468 968 Y HA 0.500 5.039 4.550 -0.018 0.000 0.342 968 Y C 0.400 176.345 175.900 0.073 0.000 1.021 968 Y CA -1.199 56.951 58.100 0.083 0.000 1.079 968 Y CB 1.409 39.941 38.460 0.121 0.000 1.226 968 Y HN 0.822 nan 8.280 nan 0.000 0.460 969 D N -0.176 120.286 120.400 0.103 0.000 2.447 969 D HA 0.035 4.664 4.640 -0.018 0.000 0.265 969 D C 0.847 177.091 176.300 -0.094 0.000 1.250 969 D CA -0.341 53.505 54.000 -0.257 0.000 1.046 969 D CB 0.525 41.158 40.800 -0.278 0.000 1.095 969 D HN 0.645 nan 8.370 nan 0.000 0.555 970 E N -1.199 118.870 120.200 -0.219 0.000 2.204 970 E HA -0.151 4.188 4.350 -0.018 0.000 0.195 970 E C 0.913 177.491 176.600 -0.036 0.000 0.990 970 E CA 0.927 57.290 56.400 -0.061 0.000 0.821 970 E CB -0.060 29.568 29.700 -0.120 0.000 0.750 970 E HN 0.336 nan 8.360 nan 0.000 0.477 971 N N 1.229 119.903 118.700 -0.045 0.000 2.449 971 N HA -0.045 4.685 4.740 -0.018 0.000 0.191 971 N C -0.388 175.117 175.510 -0.009 0.000 1.161 971 N CA 0.463 53.498 53.050 -0.025 0.000 0.863 971 N CB 0.091 38.571 38.487 -0.011 0.000 0.980 971 N HN 0.196 nan 8.380 nan 0.000 0.458 972 N N 0.319 119.023 118.700 0.006 0.000 2.741 972 N HA -0.212 4.517 4.740 -0.018 0.000 0.250 972 N C -0.557 175.064 175.510 0.185 0.000 1.115 972 N CA 0.613 53.673 53.050 0.016 0.000 0.724 972 N CB -1.888 36.525 38.487 -0.124 0.000 1.090 972 N HN 0.426 nan 8.380 nan 0.000 0.558 973 N N 0.571 119.387 118.700 0.193 0.000 2.426 973 N HA 0.515 5.244 4.740 -0.018 0.000 0.275 973 N C -0.338 175.277 175.510 0.174 0.000 1.019 973 N CA -0.141 53.022 53.050 0.188 0.000 0.941 973 N CB 0.916 39.460 38.487 0.095 0.000 1.123 973 N HN 0.309 nan 8.380 nan 0.000 0.486 974 A N 2.507 125.380 122.820 0.088 0.000 2.488 974 A HA 0.234 4.544 4.320 -0.018 0.000 0.249 974 A C 1.208 178.703 177.584 -0.149 0.000 1.083 974 A CA -0.152 51.709 52.037 -0.294 0.000 0.768 974 A CB -0.033 18.682 19.000 -0.475 0.000 1.017 974 A HN 0.805 nan 8.150 nan 0.000 0.496 975 V N -0.329 119.440 119.914 -0.243 0.000 3.604 975 V HA 0.477 4.586 4.120 -0.018 0.000 0.277 975 V C 0.505 176.516 176.094 -0.137 0.000 1.399 975 V CA 0.776 62.976 62.300 -0.167 0.000 1.034 975 V CB -0.295 31.359 31.823 -0.281 0.000 0.824 975 V HN 0.939 nan 8.190 nan 0.000 0.439 976 S N -0.558 115.022 115.700 -0.200 0.000 2.562 976 S HA 0.735 5.194 4.470 -0.018 0.000 0.274 976 S C -1.993 172.528 174.600 -0.132 0.000 1.160 976 S CA -0.352 57.858 58.200 0.016 0.000 0.933 976 S CB 1.463 64.813 63.200 0.250 0.000 1.100 976 S HN 0.328 nan 8.310 nan 0.000 0.468 977 Y N 2.029 122.264 120.300 -0.107 0.000 2.376 977 Y HA 0.679 5.219 4.550 -0.017 0.000 0.340 977 Y C 0.636 176.173 175.900 -0.606 0.000 0.965 977 Y CA -0.540 57.384 58.100 -0.293 0.000 1.078 977 Y CB 1.853 40.198 38.460 -0.192 0.000 1.193 977 Y HN 0.859 nan 8.280 nan 0.000 0.452 978 A N 1.996 124.220 122.820 -0.994 0.000 2.445 978 A HA 0.487 4.796 4.320 -0.018 0.000 0.242 978 A C -0.043 177.243 177.584 -0.496 0.000 1.075 978 A CA -0.058 51.261 52.037 -1.196 0.000 0.777 978 A CB -0.020 17.880 19.000 -1.834 0.000 1.013 978 A HN 0.695 nan 8.150 nan 0.000 0.493 979 T N 1.698 116.050 114.554 -0.337 0.000 2.797 979 T HA 0.395 4.734 4.350 -0.018 0.000 0.279 979 T C -0.768 173.852 174.700 -0.133 0.000 0.991 979 T CA -0.218 61.779 62.100 -0.172 0.000 0.979 979 T CB 1.113 69.923 68.868 -0.097 0.000 0.943 979 T HN 0.686 nan 8.240 nan 0.000 0.444 980 D N 2.234 122.579 120.400 -0.092 0.000 2.313 980 D HA 0.176 4.806 4.640 -0.018 0.000 0.239 980 D C 0.505 176.789 176.300 -0.027 0.000 1.142 980 D CA -0.761 53.208 54.000 -0.053 0.000 0.847 980 D CB 0.995 41.778 40.800 -0.029 0.000 1.082 980 D HN 0.542 nan 8.370 nan 0.000 0.480 981 D N 2.822 123.212 120.400 -0.017 0.000 2.328 981 D HA 0.184 4.813 4.640 -0.018 0.000 0.221 981 D C 1.273 177.572 176.300 -0.001 0.000 1.072 981 D CA 0.462 54.458 54.000 -0.007 0.000 0.850 981 D CB 0.187 40.985 40.800 -0.003 0.000 0.922 981 D HN 0.577 nan 8.370 nan 0.000 0.516 982 G N 0.601 109.402 108.800 0.000 0.000 3.349 982 G HA2 -0.281 3.668 3.960 -0.018 0.000 0.202 982 G HA3 -0.281 3.668 3.960 -0.018 0.000 0.202 982 G C 0.974 175.875 174.900 0.002 0.000 1.588 982 G CA 0.160 45.265 45.100 0.008 0.000 1.198 982 G HN 0.347 nan 8.290 nan 0.000 0.588 983 Q N 0.679 120.476 119.800 -0.005 0.000 2.246 983 Q HA 0.245 4.575 4.340 -0.018 0.000 0.222 983 Q C -0.200 175.791 176.000 -0.017 0.000 0.851 983 Q CA 0.044 55.835 55.803 -0.019 0.000 0.945 983 Q CB 0.672 29.398 28.738 -0.020 0.000 1.122 983 Q HN 0.542 nan 8.270 nan 0.000 0.508 984 N N 0.467 119.165 118.700 -0.004 0.000 2.284 984 N HA 0.427 5.157 4.740 -0.018 0.000 0.289 984 N C -1.280 174.246 175.510 0.027 0.000 1.179 984 N CA -0.407 52.652 53.050 0.015 0.000 0.774 984 N CB 2.081 40.579 38.487 0.018 0.000 1.548 984 N HN -0.045 nan 8.380 nan 0.000 0.473 985 L N 1.447 122.720 121.223 0.082 0.000 2.316 985 L HA 0.438 4.767 4.340 -0.018 0.000 0.280 985 L C 0.092 177.128 176.870 0.276 0.000 1.006 985 L CA -0.521 54.373 54.840 0.089 0.000 0.836 985 L CB 1.285 43.409 42.059 0.108 0.000 1.221 985 L HN 0.586 nan 8.230 nan 0.000 0.418 986 S N 1.572 117.347 115.700 0.124 0.000 2.566 986 S HA 1.008 5.467 4.470 -0.018 0.000 0.298 986 S C -0.329 174.401 174.600 0.216 0.000 1.083 986 S CA -0.550 57.797 58.200 0.245 0.000 0.978 986 S CB 2.652 65.921 63.200 0.116 0.000 1.073 986 S HN 0.763 nan 8.310 nan 0.000 0.491 987 G N 0.853 109.901 108.800 0.412 0.000 2.547 987 G HA2 0.600 4.549 3.960 -0.018 0.000 0.291 987 G HA3 0.600 4.549 3.960 -0.018 0.000 0.291 987 G C -2.147 172.973 174.900 0.366 0.000 1.471 987 G CA -1.015 44.294 45.100 0.348 0.000 0.798 987 G HN 0.776 nan 8.290 nan 0.000 0.504 988 K N -0.956 119.619 120.400 0.291 0.000 2.495 988 K HA 0.828 5.138 4.320 -0.018 0.000 0.268 988 K C -1.312 175.495 176.600 0.344 0.000 1.008 988 K CA -0.917 55.499 56.287 0.216 0.000 0.882 988 K CB 2.727 35.272 32.500 0.076 0.000 1.443 988 K HN 0.830 nan 8.250 nan 0.000 0.447 989 F N -1.690 118.288 119.950 0.047 0.000 2.741 989 F HA 0.515 5.033 4.527 -0.015 0.000 0.311 989 F C -1.689 174.116 175.800 0.009 0.000 1.149 989 F CA -1.191 56.834 58.000 0.042 0.000 0.930 989 F CB 1.433 40.471 39.000 0.063 0.000 1.312 989 F HN 0.274 nan 8.300 nan 0.000 0.450 990 K N 2.093 122.537 120.400 0.073 0.000 2.240 990 K HA 0.785 5.094 4.320 -0.018 0.000 0.271 990 K C -0.809 175.862 176.600 0.118 0.000 1.018 990 K CA -0.655 55.619 56.287 -0.023 0.000 0.874 990 K CB 1.552 34.073 32.500 0.034 0.000 1.098 990 K HN 0.972 nan 8.250 nan 0.000 0.458 991 A N 4.432 127.250 122.820 -0.003 0.000 2.350 991 A HA 0.126 4.435 4.320 -0.018 0.000 0.293 991 A C 0.066 177.743 177.584 0.155 0.000 1.231 991 A CA -0.316 51.828 52.037 0.178 0.000 0.883 991 A CB 0.111 19.159 19.000 0.081 0.000 1.133 991 A HN 0.962 nan 8.150 nan 0.000 0.533 992 D N 1.499 122.015 120.400 0.192 0.000 2.333 992 D HA 0.017 4.646 4.640 -0.018 0.000 0.208 992 D C 0.403 176.776 176.300 0.121 0.000 0.984 992 D CA 0.964 55.041 54.000 0.129 0.000 0.873 992 D CB 0.413 41.281 40.800 0.114 0.000 0.935 992 D HN 0.822 nan 8.370 nan 0.000 0.521 993 K N 0.593 121.089 120.400 0.161 0.000 2.512 993 K HA 0.583 4.892 4.320 -0.018 0.000 0.263 993 K C -3.165 173.536 176.600 0.168 0.000 0.966 993 K CA -1.780 54.586 56.287 0.132 0.000 0.851 993 K CB 1.714 34.271 32.500 0.095 0.000 1.395 993 K HN -0.375 nan 8.250 nan 0.000 0.440 994 P HA 0.310 nan 4.420 nan 0.000 0.270 994 P C -0.397 176.980 177.300 0.127 0.000 1.223 994 P CA 0.073 63.255 63.100 0.137 0.000 0.785 994 P CB 0.722 32.473 31.700 0.086 0.000 0.923 995 G N -0.317 108.568 108.800 0.141 0.000 2.336 995 G HA2 0.295 4.244 3.960 -0.018 0.000 0.300 995 G HA3 0.295 4.244 3.960 -0.018 0.000 0.300 995 G C -1.795 173.104 174.900 -0.003 0.000 1.375 995 G CA -0.981 44.127 45.100 0.012 0.000 0.885 995 G HN 0.607 nan 8.290 nan 0.000 0.599 996 R N -0.436 119.957 120.500 -0.180 0.000 2.349 996 R HA 0.706 5.036 4.340 -0.018 0.000 0.299 996 R C -1.170 174.793 176.300 -0.562 0.000 1.027 996 R CA -0.523 55.410 56.100 -0.277 0.000 0.958 996 R CB 0.661 30.776 30.300 -0.309 0.000 1.047 996 R HN 0.510 nan 8.270 nan 0.000 0.468 997 Y N 2.375 122.233 120.300 -0.736 0.000 2.570 997 Y HA 0.418 4.958 4.550 -0.016 0.000 0.345 997 Y C -1.030 174.361 175.900 -0.849 0.000 1.014 997 Y CA -0.629 57.036 58.100 -0.725 0.000 1.063 997 Y CB 1.816 39.745 38.460 -0.885 0.000 1.272 997 Y HN 0.459 nan 8.280 nan 0.000 0.477 998 Y N 1.709 122.045 120.300 0.061 0.000 2.391 998 Y HA 0.579 5.120 4.550 -0.015 0.000 0.341 998 Y C -0.587 175.520 175.900 0.344 0.000 0.965 998 Y CA -0.987 57.253 58.100 0.235 0.000 1.067 998 Y CB 1.516 40.136 38.460 0.266 0.000 1.199 998 Y HN 0.305 nan 8.280 nan 0.000 0.450 999 I N 3.377 124.261 120.570 0.523 0.000 2.331 999 I HA 0.206 4.365 4.170 -0.018 0.000 0.292 999 I C -0.218 176.186 176.117 0.479 0.000 0.998 999 I CA -0.452 61.104 61.300 0.426 0.000 1.267 999 I CB 0.916 39.059 38.000 0.239 0.000 1.386 999 I HN 0.644 nan 8.210 nan 0.000 0.476 1000 H N 7.292 126.535 119.070 0.288 0.000 2.581 1000 H HA 0.425 4.970 4.556 -0.018 0.000 0.308 1000 H C -1.520 173.904 175.328 0.160 0.000 1.040 1000 H CA -0.992 55.035 56.048 -0.035 0.000 1.231 1000 H CB 1.419 31.190 29.762 0.015 0.000 1.396 1000 H HN 0.433 nan 8.280 nan 0.000 0.467 1001 L N 7.634 128.886 121.223 0.049 0.000 2.307 1001 L HA 0.358 4.687 4.340 -0.018 0.000 0.284 1001 L C -1.675 175.173 176.870 -0.038 0.000 1.023 1001 L CA -0.540 54.285 54.840 -0.026 0.000 0.810 1001 L CB 0.698 42.730 42.059 -0.046 0.000 1.231 1001 L HN 0.659 nan 8.230 nan 0.000 0.423 1002 Y N 2.629 122.817 120.300 -0.186 0.000 2.638 1002 Y HA 0.660 5.200 4.550 -0.017 0.000 0.335 1002 Y C -1.229 174.646 175.900 -0.041 0.000 1.155 1002 Y CA -1.500 56.541 58.100 -0.098 0.000 1.046 1002 Y CB 1.357 39.743 38.460 -0.122 0.000 1.303 1002 Y HN 0.684 nan 8.280 nan 0.000 0.460 1003 M N 3.438 123.098 119.600 0.100 0.000 2.243 1003 M HA 0.416 4.886 4.480 -0.018 0.000 0.324 1003 M C -1.237 175.139 176.300 0.127 0.000 1.031 1003 M CA -0.851 54.406 55.300 -0.072 0.000 0.949 1003 M CB 1.199 33.763 32.600 -0.060 0.000 1.615 1003 M HN 0.856 nan 8.290 nan 0.000 0.430 1004 F N 1.445 121.460 119.950 0.108 0.000 2.717 1004 F HA 0.494 5.010 4.527 -0.018 0.000 0.295 1004 F C 0.110 175.970 175.800 0.100 0.000 1.117 1004 F CA -0.423 57.672 58.000 0.158 0.000 1.361 1004 F CB 0.232 39.338 39.000 0.178 0.000 1.112 1004 F HN 0.481 nan 8.300 nan 0.000 0.594 1005 N N 0.630 119.236 118.700 -0.157 0.000 2.701 1005 N HA 0.499 5.229 4.740 -0.018 0.000 0.258 1005 N C -0.598 174.865 175.510 -0.078 0.000 1.262 1005 N CA 0.487 53.532 53.050 -0.007 0.000 0.780 1005 N CB 1.417 39.980 38.487 0.126 0.000 1.380 1005 N HN 0.618 nan 8.380 nan 0.000 0.548 1006 G N -0.054 108.744 108.800 -0.003 0.000 2.341 1006 G HA2 0.108 4.057 3.960 -0.018 0.000 0.293 1006 G HA3 0.108 4.057 3.960 -0.018 0.000 0.293 1006 G C -0.279 174.659 174.900 0.064 0.000 1.298 1006 G CA 0.218 45.331 45.100 0.022 0.000 0.868 1006 G HN 0.215 nan 8.290 nan 0.000 0.540 1007 S N -1.951 113.811 115.700 0.103 0.000 2.566 1007 S HA 0.427 4.886 4.470 -0.018 0.000 0.234 1007 S C 0.124 174.861 174.600 0.229 0.000 1.075 1007 S CA 0.983 59.267 58.200 0.140 0.000 0.926 1007 S CB 0.058 63.336 63.200 0.128 0.000 0.811 1007 S HN 1.245 nan 8.310 nan 0.000 0.518 1008 Y N 0.716 121.046 120.300 0.049 0.000 2.390 1008 Y HA 0.558 5.097 4.550 -0.017 0.000 0.324 1008 Y C -1.390 174.538 175.900 0.047 0.000 1.151 1008 Y CA -0.922 57.209 58.100 0.052 0.000 1.053 1008 Y CB 1.668 40.157 38.460 0.049 0.000 1.277 1008 Y HN 0.219 nan 8.280 nan 0.000 0.432 1009 M N 9.852 129.244 119.600 -0.347 0.000 1.996 1009 M HA 0.549 5.019 4.480 -0.018 0.000 0.268 1009 M C -3.101 173.035 176.300 -0.273 0.000 0.888 1009 M CA -1.951 53.210 55.300 -0.232 0.000 0.939 1009 M CB 1.367 33.919 32.600 -0.079 0.000 1.736 1009 M HN 0.206 nan 8.290 nan 0.000 0.407 1010 P HA 0.363 nan 4.420 nan 0.000 0.272 1010 P C -1.806 175.413 177.300 -0.134 0.000 1.223 1010 P CA 0.174 63.087 63.100 -0.311 0.000 0.784 1010 P CB 0.316 31.872 31.700 -0.239 0.000 0.923 1011 Y N -1.294 118.935 120.300 -0.119 0.000 2.670 1011 Y HA 0.731 5.269 4.550 -0.020 0.000 0.334 1011 Y C -1.001 174.841 175.900 -0.097 0.000 1.185 1011 Y CA -1.474 56.565 58.100 -0.102 0.000 1.053 1011 Y CB 1.489 39.895 38.460 -0.090 0.000 1.298 1011 Y HN 0.234 nan 8.280 nan 0.000 0.459 1012 R N 2.299 122.862 120.500 0.106 0.000 2.538 1012 R HA 0.637 4.966 4.340 -0.018 0.000 0.292 1012 R C -2.009 174.300 176.300 0.016 0.000 1.008 1012 R CA -0.657 55.453 56.100 0.016 0.000 0.896 1012 R CB 1.488 31.760 30.300 -0.047 0.000 1.187 1012 R HN 0.925 nan 8.270 nan 0.000 0.440 1013 I N 4.178 124.715 120.570 -0.055 0.000 2.331 1013 I HA 0.263 4.423 4.170 -0.018 0.000 0.292 1013 I C -0.235 175.771 176.117 -0.185 0.000 0.998 1013 I CA -0.752 60.434 61.300 -0.190 0.000 1.267 1013 I CB 1.406 39.174 38.000 -0.386 0.000 1.386 1013 I HN 0.441 nan 8.210 nan 0.000 0.476 1014 N N 7.512 126.101 118.700 -0.185 0.000 2.372 1014 N HA 0.519 5.249 4.740 -0.018 0.000 0.285 1014 N C -1.029 174.342 175.510 -0.233 0.000 1.008 1014 N CA -0.451 52.494 53.050 -0.174 0.000 0.880 1014 N CB 3.119 41.535 38.487 -0.120 0.000 1.239 1014 N HN 0.504 nan 8.380 nan 0.000 0.484 1015 I N 0.795 121.210 120.570 -0.258 0.000 2.493 1015 I HA 0.317 4.476 4.170 -0.018 0.000 0.298 1015 I C -0.461 175.506 176.117 -0.250 0.000 0.998 1015 I CA -0.417 60.686 61.300 -0.328 0.000 1.137 1015 I CB 1.575 39.285 38.000 -0.483 0.000 1.310 1015 I HN 0.395 nan 8.210 nan 0.000 0.445 1016 E N 4.132 124.185 120.200 -0.245 0.000 2.369 1016 E HA 0.754 5.093 4.350 -0.018 0.000 0.270 1016 E C -0.381 176.090 176.600 -0.215 0.000 0.909 1016 E CA -0.501 55.786 56.400 -0.189 0.000 0.775 1016 E CB 2.071 31.688 29.700 -0.139 0.000 1.270 1016 E HN 0.951 nan 8.360 nan 0.000 0.445 1017 G N 0.803 109.502 108.800 -0.169 0.000 2.416 1017 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.203 1017 G HA3 -0.214 3.735 3.960 -0.018 0.000 0.203 1017 G C -0.525 174.287 174.900 -0.148 0.000 1.227 1017 G CA -0.271 44.726 45.100 -0.172 0.000 1.041 1017 G HN 0.407 nan 8.290 nan 0.000 0.546 1018 S N 0.194 115.805 115.700 -0.148 0.000 4.087 1018 S HA 0.544 5.004 4.470 -0.018 0.000 0.213 1018 S C -0.162 174.409 174.600 -0.048 0.000 1.415 1018 S CA 0.095 58.244 58.200 -0.084 0.000 0.893 1018 S CB -0.791 62.369 63.200 -0.066 0.000 1.529 1018 S HN 1.263 nan 8.310 nan 0.000 0.457 1019 V N 2.537 122.422 119.914 -0.049 0.000 2.709 1019 V HA 0.906 5.016 4.120 -0.018 0.000 0.308 1019 V C 0.356 176.465 176.094 0.026 0.000 1.062 1019 V CA -0.011 62.296 62.300 0.011 0.000 0.901 1019 V CB 1.270 33.026 31.823 -0.113 0.000 1.003 1019 V HN 0.867 nan 8.190 nan 0.000 0.425 1020 G N 3.537 112.388 108.800 0.084 0.000 2.674 1020 G HA2 0.005 3.955 3.960 -0.018 0.000 0.686 1020 G HA3 0.005 3.955 3.960 -0.018 0.000 0.686 1020 G C -1.110 173.824 174.900 0.057 0.000 1.195 1020 G CA -0.545 44.596 45.100 0.069 0.000 0.776 1020 G HN 0.816 nan 8.290 nan 0.000 0.654 1021 R N 0.000 120.535 120.500 0.059 0.000 2.786 1021 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 1021 R CA 0.000 56.127 56.100 0.046 0.000 0.921 1021 R CB 0.000 30.333 30.300 0.054 0.000 0.687 1021 R HN 0.000 nan 8.270 nan 0.000 0.535