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_A DATA FIRST_RESID 903 DATA SEQUENCE YPIGTEKEPN NSKETASGPI VPGIPVSGTI ENTSDQDYFY FDVITPGEVK DATA SEQUENCE IDINKLGYGG ATWVVYDENN NAVSYATDDG QNLSGKFKAD KPGRYYIHLY DATA SEQUENCE MFNGSYMPYR INIEGSV 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 903 Y HA 0.000 nan 4.550 nan 0.000 0.201 903 Y C 0.000 175.912 175.900 0.020 0.000 1.272 903 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 903 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 904 P HA 0.351 nan 4.420 nan 0.000 0.274 904 P C 0.064 177.391 177.300 0.045 0.000 1.231 904 P CA -0.352 62.770 63.100 0.037 0.000 0.790 904 P CB 1.067 32.767 31.700 0.001 0.000 0.951 905 I N -2.266 118.318 120.570 0.024 0.000 2.577 905 I HA 0.677 4.849 4.170 0.003 0.000 0.300 905 I C 0.831 176.963 176.117 0.024 0.000 0.990 905 I CA -0.427 60.895 61.300 0.037 0.000 1.283 905 I CB 1.719 39.750 38.000 0.051 0.000 1.411 905 I HN 0.386 nan 8.210 nan 0.000 0.515 906 G N 2.282 111.100 108.800 0.030 0.000 3.228 906 G HA2 0.308 4.270 3.960 0.003 0.000 0.245 906 G HA3 0.308 4.270 3.960 0.003 0.000 0.245 906 G C 0.181 175.093 174.900 0.019 0.000 1.051 906 G CA 0.262 45.369 45.100 0.010 0.000 0.809 906 G HN 0.716 nan 8.290 nan 0.000 0.531 907 T N 0.303 114.891 114.554 0.057 0.000 2.885 907 T HA 0.403 4.755 4.350 0.003 0.000 0.322 907 T C -0.853 173.950 174.700 0.173 0.000 1.387 907 T CA -0.593 61.556 62.100 0.081 0.000 1.041 907 T CB 1.643 70.534 68.868 0.040 0.000 1.287 907 T HN 0.357 nan 8.240 nan 0.000 0.491 908 E N 1.861 122.219 120.200 0.263 0.000 2.422 908 E HA 0.277 4.629 4.350 0.003 0.000 0.260 908 E C -0.491 176.176 176.600 0.111 0.000 1.108 908 E CA -0.519 56.045 56.400 0.273 0.000 0.943 908 E CB 0.583 30.473 29.700 0.317 0.000 0.961 908 E HN 0.428 nan 8.360 nan 0.000 0.443 909 K N 1.569 122.001 120.400 0.053 0.000 2.616 909 K HA 0.132 4.454 4.320 0.003 0.000 0.241 909 K C -1.002 175.608 176.600 0.017 0.000 0.961 909 K CA -0.464 55.845 56.287 0.036 0.000 0.942 909 K CB 1.089 33.612 32.500 0.039 0.000 1.153 909 K HN 0.411 nan 8.250 nan 0.000 0.452 910 E N 3.775 123.991 120.200 0.027 0.000 2.366 910 E HA 0.176 4.528 4.350 0.003 0.000 0.266 910 E C -2.064 174.549 176.600 0.021 0.000 1.051 910 E CA -1.660 54.756 56.400 0.026 0.000 0.884 910 E CB 0.659 30.383 29.700 0.041 0.000 1.006 910 E HN 0.537 nan 8.360 nan 0.000 0.417 911 P HA 0.193 nan 4.420 nan 0.000 0.286 911 P C -0.419 176.883 177.300 0.004 0.000 1.269 911 P CA -0.469 62.641 63.100 0.016 0.000 0.787 911 P CB 0.443 32.149 31.700 0.010 0.000 0.920 912 N N 1.248 119.952 118.700 0.007 0.000 2.571 912 N HA 0.044 4.786 4.740 0.003 0.000 0.298 912 N C -0.279 175.273 175.510 0.071 0.000 1.671 912 N CA -0.475 52.571 53.050 -0.008 0.000 0.900 912 N CB -0.677 37.749 38.487 -0.102 0.000 1.365 912 N HN 0.095 nan 8.380 nan 0.000 0.493 913 N N 0.198 118.929 118.700 0.050 0.000 2.322 913 N HA 0.023 4.765 4.740 0.003 0.000 0.194 913 N C -0.302 175.179 175.510 -0.048 0.000 1.126 913 N CA 0.155 53.282 53.050 0.128 0.000 0.845 913 N CB 0.578 39.113 38.487 0.080 0.000 0.976 913 N HN 0.558 nan 8.380 nan 0.000 0.475 914 S N -1.313 114.159 115.700 -0.381 0.000 2.618 914 S HA 0.317 4.788 4.470 0.003 0.000 0.277 914 S C 0.761 174.733 174.600 -1.048 0.000 1.138 914 S CA -0.877 56.786 58.200 -0.895 0.000 0.844 914 S CB 2.893 65.814 63.200 -0.465 0.000 1.127 914 S HN -0.045 nan 8.310 nan 0.000 0.474 915 K N 0.523 120.202 120.400 -1.203 0.000 2.113 915 K HA -0.188 4.134 4.320 0.003 0.000 0.208 915 K C 1.025 177.363 176.600 -0.436 0.000 1.047 915 K CA 2.154 57.983 56.287 -0.763 0.000 0.928 915 K CB -0.332 31.660 32.500 -0.846 0.000 0.716 915 K HN 0.695 nan 8.250 nan 0.000 0.446 916 E N -0.286 119.689 120.200 -0.374 0.000 2.347 916 E HA -0.069 4.283 4.350 0.003 0.000 0.196 916 E C 1.049 177.582 176.600 -0.111 0.000 1.008 916 E CA 1.389 57.661 56.400 -0.213 0.000 0.852 916 E CB 0.280 29.861 29.700 -0.198 0.000 0.783 916 E HN 0.504 nan 8.360 nan 0.000 0.505 917 T N -2.364 112.119 114.554 -0.118 0.000 3.228 917 T HA 0.577 4.929 4.350 0.003 0.000 0.278 917 T C 0.563 175.283 174.700 0.034 0.000 1.014 917 T CA -0.223 61.858 62.100 -0.033 0.000 0.904 917 T CB 0.271 69.107 68.868 -0.052 0.000 1.110 917 T HN 0.088 nan 8.240 nan 0.000 0.541 918 A N 1.460 124.352 122.820 0.119 0.000 2.498 918 A HA 0.539 4.861 4.320 0.003 0.000 0.239 918 A C 0.575 178.300 177.584 0.235 0.000 1.068 918 A CA -0.329 51.850 52.037 0.237 0.000 0.766 918 A CB 0.065 19.382 19.000 0.529 0.000 1.003 918 A HN 0.461 nan 8.150 nan 0.000 0.497 919 S N 0.459 116.163 115.700 0.006 0.000 2.537 919 S HA 0.700 5.172 4.470 0.003 0.000 0.275 919 S C 0.557 175.100 174.600 -0.096 0.000 1.272 919 S CA 0.257 58.448 58.200 -0.016 0.000 1.050 919 S CB 1.134 64.279 63.200 -0.091 0.000 0.961 919 S HN 1.611 nan 8.310 nan 0.000 0.496 920 G N 2.703 111.293 108.800 -0.349 0.000 2.321 920 G HA2 0.447 4.409 3.960 0.003 0.000 0.296 920 G HA3 0.447 4.409 3.960 0.003 0.000 0.296 920 G C -3.531 171.035 174.900 -0.557 0.000 1.287 920 G CA -0.832 43.806 45.100 -0.770 0.000 0.846 920 G HN 0.456 nan 8.290 nan 0.000 0.508 921 P HA 0.510 nan 4.420 nan 0.000 0.278 921 P C -0.402 176.829 177.300 -0.115 0.000 1.238 921 P CA -0.276 62.634 63.100 -0.318 0.000 0.794 921 P CB 1.379 33.096 31.700 0.028 0.000 0.955 922 I N 2.480 123.022 120.570 -0.046 0.000 2.365 922 I HA 0.322 4.493 4.170 0.003 0.000 0.291 922 I C 0.755 176.863 176.117 -0.016 0.000 1.004 922 I CA -0.831 60.456 61.300 -0.022 0.000 1.311 922 I CB 1.470 39.449 38.000 -0.034 0.000 1.401 922 I HN 0.171 nan 8.210 nan 0.000 0.491 923 V N 4.117 124.000 119.914 -0.052 0.000 3.001 923 V HA 0.685 4.807 4.120 0.003 0.000 0.314 923 V C -2.794 173.242 176.094 -0.098 0.000 1.099 923 V CA -2.555 59.709 62.300 -0.061 0.000 0.989 923 V CB 1.633 33.438 31.823 -0.031 0.000 1.040 923 V HN 0.440 nan 8.190 nan 0.000 0.434 924 P HA 0.381 nan 4.420 nan 0.000 0.270 924 P C 0.981 178.231 177.300 -0.084 0.000 1.223 924 P CA 1.705 64.737 63.100 -0.113 0.000 0.785 924 P CB 0.819 32.453 31.700 -0.109 0.000 0.923 925 G N 0.835 109.586 108.800 -0.080 0.000 2.184 925 G HA2 -0.249 3.713 3.960 0.003 0.000 0.264 925 G HA3 -0.249 3.713 3.960 0.003 0.000 0.264 925 G C 0.049 174.916 174.900 -0.055 0.000 0.975 925 G CA 0.005 45.068 45.100 -0.062 0.000 0.642 925 G HN 0.504 nan 8.290 nan 0.000 0.536 926 I N 1.816 122.349 120.570 -0.062 0.000 2.493 926 I HA 0.307 4.479 4.170 0.003 0.000 0.279 926 I C -2.381 173.697 176.117 -0.064 0.000 1.045 926 I CA -2.180 59.089 61.300 -0.052 0.000 1.106 926 I CB 2.180 40.156 38.000 -0.041 0.000 1.216 926 I HN -0.147 nan 8.210 nan 0.000 0.459 927 P HA 0.231 nan 4.420 nan 0.000 0.274 927 P C -0.753 176.506 177.300 -0.068 0.000 1.231 927 P CA -0.305 62.752 63.100 -0.073 0.000 0.790 927 P CB 1.085 32.749 31.700 -0.060 0.000 0.951 928 V N 1.828 121.690 119.914 -0.087 0.000 2.444 928 V HA 0.321 4.442 4.120 0.003 0.000 0.294 928 V C 0.110 176.162 176.094 -0.069 0.000 1.022 928 V CA -0.319 61.936 62.300 -0.076 0.000 0.850 928 V CB 1.641 33.383 31.823 -0.135 0.000 0.992 928 V HN 0.487 nan 8.190 nan 0.000 0.426 929 S N 2.443 118.104 115.700 -0.066 0.000 2.617 929 S HA 0.943 5.415 4.470 0.003 0.000 0.283 929 S C 0.377 174.836 174.600 -0.235 0.000 1.189 929 S CA 0.078 58.183 58.200 -0.159 0.000 1.036 929 S CB 1.821 64.946 63.200 -0.125 0.000 1.014 929 S HN 1.211 nan 8.310 nan 0.000 0.522 930 G N 0.375 108.772 108.800 -0.671 0.000 2.489 930 G HA2 0.588 4.550 3.960 0.003 0.000 0.305 930 G HA3 0.588 4.550 3.960 0.003 0.000 0.305 930 G C -1.708 172.574 174.900 -1.029 0.000 1.311 930 G CA -0.517 44.186 45.100 -0.662 0.000 0.813 930 G HN 0.633 nan 8.290 nan 0.000 0.480 931 T N 0.511 114.759 114.554 -0.509 0.000 3.032 931 T HA 0.443 4.794 4.350 0.003 0.000 0.312 931 T C -0.486 174.241 174.700 0.045 0.000 1.078 931 T CA -0.289 61.620 62.100 -0.318 0.000 1.028 931 T CB 1.354 70.018 68.868 -0.339 0.000 1.091 931 T HN 0.508 nan 8.240 nan 0.000 0.457 932 I N 3.522 124.163 120.570 0.117 0.000 2.308 932 I HA 0.156 4.328 4.170 0.003 0.000 0.293 932 I C 1.575 177.692 176.117 -0.000 0.000 1.078 932 I CA -0.421 60.949 61.300 0.117 0.000 1.292 932 I CB 0.749 38.818 38.000 0.114 0.000 1.423 932 I HN 0.647 nan 8.210 nan 0.000 0.493 933 E N 4.850 125.096 120.200 0.077 0.000 2.160 933 E HA -0.155 4.197 4.350 0.003 0.000 0.195 933 E C -0.023 176.717 176.600 0.233 0.000 0.991 933 E CA 1.119 57.627 56.400 0.180 0.000 0.810 933 E CB -0.164 29.643 29.700 0.177 0.000 0.742 933 E HN 0.890 nan 8.360 nan 0.000 0.466 934 N N -3.172 115.621 118.700 0.155 0.000 3.413 934 N HA -0.050 4.692 4.740 0.003 0.000 0.273 934 N C 0.345 175.924 175.510 0.114 0.000 1.458 934 N CA 0.229 53.362 53.050 0.139 0.000 0.860 934 N CB 0.079 38.644 38.487 0.130 0.000 1.556 934 N HN -0.192 nan 8.380 nan 0.000 0.475 935 T N -3.323 111.293 114.554 0.104 0.000 3.007 935 T HA -0.036 4.316 4.350 0.003 0.000 0.270 935 T C 1.021 175.800 174.700 0.132 0.000 1.107 935 T CA 1.461 63.629 62.100 0.114 0.000 1.118 935 T CB -0.610 68.326 68.868 0.113 0.000 0.889 935 T HN 0.405 nan 8.240 nan 0.000 0.506 936 S N 1.217 116.986 115.700 0.115 0.000 2.527 936 S HA 0.085 4.557 4.470 0.003 0.000 0.222 936 S C 0.533 175.206 174.600 0.122 0.000 0.985 936 S CA 0.012 58.278 58.200 0.110 0.000 0.921 936 S CB -0.277 62.976 63.200 0.088 0.000 0.772 936 S HN 0.615 nan 8.310 nan 0.000 0.529 937 D N 2.697 123.176 120.400 0.131 0.000 2.365 937 D HA 0.129 4.771 4.640 0.003 0.000 0.237 937 D C -0.301 176.103 176.300 0.173 0.000 1.190 937 D CA -0.098 53.986 54.000 0.140 0.000 0.867 937 D CB 0.387 41.267 40.800 0.134 0.000 1.050 937 D HN 0.017 nan 8.370 nan 0.000 0.491 938 Q N 2.773 122.691 119.800 0.195 0.000 2.243 938 Q HA 0.335 4.677 4.340 0.003 0.000 0.252 938 Q C -0.868 175.265 176.000 0.221 0.000 0.909 938 Q CA -0.429 55.522 55.803 0.246 0.000 0.922 938 Q CB 1.649 30.586 28.738 0.332 0.000 1.215 938 Q HN 0.457 nan 8.270 nan 0.000 0.427 939 D N 2.301 122.803 120.400 0.170 0.000 2.440 939 D HA 0.316 4.958 4.640 0.003 0.000 0.239 939 D C -0.908 175.404 176.300 0.020 0.000 1.084 939 D CA -0.180 53.883 54.000 0.106 0.000 0.843 939 D CB 0.660 41.590 40.800 0.217 0.000 1.097 939 D HN 0.296 nan 8.370 nan 0.000 0.531 940 Y N 1.331 121.563 120.300 -0.113 0.000 2.387 940 Y HA 0.563 5.120 4.550 0.012 0.000 0.336 940 Y C -0.120 175.597 175.900 -0.305 0.000 1.067 940 Y CA -0.817 57.279 58.100 -0.008 0.000 1.114 940 Y CB 1.331 39.811 38.460 0.035 0.000 1.208 940 Y HN 0.198 nan 8.280 nan 0.000 0.458 941 F N 1.421 121.596 119.950 0.375 0.000 2.620 941 F HA 0.555 5.081 4.527 -0.001 0.000 0.320 941 F C -0.813 175.187 175.800 0.334 0.000 1.069 941 F CA -1.413 56.745 58.000 0.264 0.000 0.953 941 F CB 1.744 40.833 39.000 0.147 0.000 1.322 941 F HN 0.420 nan 8.300 nan 0.000 0.479 942 Y N 0.395 120.896 120.300 0.334 0.000 2.581 942 Y HA 0.848 5.402 4.550 0.006 0.000 0.345 942 Y C -1.597 174.398 175.900 0.158 0.000 1.036 942 Y CA -2.106 56.011 58.100 0.029 0.000 1.042 942 Y CB 1.790 40.083 38.460 -0.279 0.000 1.289 942 Y HN 0.526 nan 8.280 nan 0.000 0.471 943 F N -0.840 119.233 119.950 0.205 0.000 2.664 943 F HA 0.723 5.251 4.527 0.001 0.000 0.317 943 F C -1.725 174.200 175.800 0.210 0.000 1.108 943 F CA -1.215 56.874 58.000 0.148 0.000 0.957 943 F CB 1.742 40.779 39.000 0.061 0.000 1.365 943 F HN 0.373 nan 8.300 nan 0.000 0.475 944 D N 1.529 122.152 120.400 0.373 0.000 2.502 944 D HA 0.435 5.076 4.640 0.003 0.000 0.249 944 D C -1.035 175.444 176.300 0.298 0.000 1.092 944 D CA -0.259 53.884 54.000 0.237 0.000 0.839 944 D CB 2.852 43.756 40.800 0.174 0.000 1.264 944 D HN 0.408 nan 8.370 nan 0.000 0.511 945 V N 4.249 124.348 119.914 0.307 0.000 2.406 945 V HA 0.112 4.234 4.120 0.003 0.000 0.272 945 V C 1.249 177.441 176.094 0.163 0.000 1.043 945 V CA -0.392 62.060 62.300 0.254 0.000 0.915 945 V CB 1.427 33.430 31.823 0.301 0.000 0.988 945 V HN 0.483 nan 8.190 nan 0.000 0.466 946 I N 3.403 124.037 120.570 0.107 0.000 2.628 946 I HA 0.078 4.250 4.170 0.003 0.000 0.255 946 I C 1.205 177.358 176.117 0.059 0.000 1.119 946 I CA 1.148 62.492 61.300 0.073 0.000 1.448 946 I CB -0.197 37.834 38.000 0.051 0.000 1.133 946 I HN 0.741 nan 8.210 nan 0.000 0.438 947 T N -0.302 114.281 114.554 0.048 0.000 2.881 947 T HA 0.560 4.912 4.350 0.003 0.000 0.290 947 T C -2.820 171.896 174.700 0.028 0.000 1.000 947 T CA -1.938 60.182 62.100 0.034 0.000 0.978 947 T CB 2.184 71.062 68.868 0.016 0.000 0.997 947 T HN -0.259 nan 8.240 nan 0.000 0.443 948 P HA 0.469 nan 4.420 nan 0.000 0.267 948 P C 0.468 177.756 177.300 -0.020 0.000 1.195 948 P CA 0.845 63.959 63.100 0.022 0.000 0.773 948 P CB 0.208 31.927 31.700 0.031 0.000 0.837 949 G N 0.308 109.072 108.800 -0.059 0.000 2.352 949 G HA2 0.233 4.195 3.960 0.003 0.000 0.302 949 G HA3 0.233 4.195 3.960 0.003 0.000 0.302 949 G C -1.516 173.269 174.900 -0.192 0.000 1.370 949 G CA -0.793 44.249 45.100 -0.098 0.000 0.918 949 G HN 0.527 nan 8.290 nan 0.000 0.610 950 E N -0.911 119.177 120.200 -0.188 0.000 2.360 950 E HA 0.494 4.846 4.350 0.003 0.000 0.269 950 E C -0.198 176.194 176.600 -0.346 0.000 1.022 950 E CA -0.148 56.096 56.400 -0.261 0.000 0.887 950 E CB 1.257 30.860 29.700 -0.162 0.000 0.990 950 E HN 0.524 nan 8.360 nan 0.000 0.426 951 V N 4.928 124.519 119.914 -0.538 0.000 2.604 951 V HA 0.417 4.539 4.120 0.003 0.000 0.305 951 V C -0.443 175.456 176.094 -0.326 0.000 1.043 951 V CA -0.785 61.205 62.300 -0.515 0.000 0.888 951 V CB 1.918 33.284 31.823 -0.763 0.000 0.995 951 V HN 0.654 nan 8.190 nan 0.000 0.429 952 K N 4.567 124.829 120.400 -0.231 0.000 2.324 952 K HA 0.758 5.080 4.320 0.003 0.000 0.253 952 K C -1.454 175.056 176.600 -0.150 0.000 0.932 952 K CA -0.567 55.652 56.287 -0.112 0.000 0.799 952 K CB 2.603 35.051 32.500 -0.086 0.000 1.154 952 K HN 0.500 nan 8.250 nan 0.000 0.425 953 I N 1.875 122.403 120.570 -0.070 0.000 2.498 953 I HA 0.258 4.430 4.170 0.003 0.000 0.290 953 I C -1.337 174.773 176.117 -0.013 0.000 1.032 953 I CA -0.647 60.539 61.300 -0.191 0.000 1.073 953 I CB 2.210 39.892 38.000 -0.529 0.000 1.251 953 I HN 0.548 nan 8.210 nan 0.000 0.426 954 D N 6.951 127.311 120.400 -0.068 0.000 2.620 954 D HA 0.502 5.144 4.640 0.003 0.000 0.252 954 D C -0.792 175.496 176.300 -0.019 0.000 1.207 954 D CA -0.197 53.823 54.000 0.033 0.000 0.884 954 D CB 2.072 42.879 40.800 0.010 0.000 1.262 954 D HN 0.250 nan 8.370 nan 0.000 0.552 955 I N 2.335 122.945 120.570 0.067 0.000 2.328 955 I HA 0.258 4.430 4.170 0.003 0.000 0.287 955 I C -0.244 175.906 176.117 0.054 0.000 1.012 955 I CA -0.707 60.600 61.300 0.012 0.000 1.195 955 I CB 1.033 39.016 38.000 -0.029 0.000 1.350 955 I HN 0.209 nan 8.210 nan 0.000 0.464 956 N N 6.861 125.581 118.700 0.034 0.000 2.442 956 N HA 0.150 4.892 4.740 0.003 0.000 0.265 956 N C -0.688 174.846 175.510 0.040 0.000 1.138 956 N CA -0.482 52.584 53.050 0.026 0.000 0.956 956 N CB 0.779 39.269 38.487 0.006 0.000 1.067 956 N HN 0.426 nan 8.380 nan 0.000 0.474 957 K N 2.699 123.105 120.400 0.011 0.000 2.316 957 K HA 0.150 4.472 4.320 0.003 0.000 0.289 957 K C 0.115 176.682 176.600 -0.055 0.000 1.070 957 K CA 0.025 56.305 56.287 -0.011 0.000 0.928 957 K CB 0.678 33.154 32.500 -0.041 0.000 1.039 957 K HN 0.461 nan 8.250 nan 0.000 0.480 958 L N 2.190 123.378 121.223 -0.058 0.000 2.928 958 L HA 0.283 4.625 4.340 0.003 0.000 0.246 958 L C 0.686 177.464 176.870 -0.153 0.000 1.239 958 L CA -0.521 54.258 54.840 -0.101 0.000 1.035 958 L CB 0.491 42.504 42.059 -0.076 0.000 1.360 958 L HN 0.729 nan 8.230 nan 0.000 0.529 959 G N -1.735 106.943 108.800 -0.203 0.000 2.682 959 G HA2 0.478 4.440 3.960 0.003 0.000 0.303 959 G HA3 0.478 4.440 3.960 0.003 0.000 0.303 959 G C -1.906 172.761 174.900 -0.388 0.000 1.341 959 G CA -0.480 44.456 45.100 -0.273 0.000 0.784 959 G HN -0.188 nan 8.290 nan 0.000 0.497 960 Y N -0.182 120.132 120.300 0.024 0.000 2.320 960 Y HA 0.647 5.239 4.550 0.070 0.000 0.324 960 Y C 1.001 176.888 175.900 -0.021 0.000 1.190 960 Y CA 0.714 58.817 58.100 0.004 0.000 1.215 960 Y CB 1.808 40.277 38.460 0.015 0.000 1.221 960 Y HN 1.203 nan 8.280 nan 0.000 0.486 961 G N -0.161 108.703 108.800 0.107 0.000 2.359 961 G HA2 0.370 4.332 3.960 0.003 0.000 0.303 961 G HA3 0.370 4.332 3.960 0.003 0.000 0.303 961 G C -1.091 173.716 174.900 -0.156 0.000 1.293 961 G CA -0.580 44.506 45.100 -0.023 0.000 0.964 961 G HN 0.907 nan 8.290 nan 0.000 0.531 962 G N -0.577 107.989 108.800 -0.390 0.000 2.437 962 G HA2 0.938 4.900 3.960 0.003 0.000 0.315 962 G HA3 0.938 4.900 3.960 0.003 0.000 0.315 962 G C -0.025 174.155 174.900 -1.200 0.000 1.210 962 G CA 0.920 45.580 45.100 -0.734 0.000 0.943 962 G HN 1.879 nan 8.290 nan 0.000 0.471 963 A N 1.949 124.383 122.820 -0.643 0.000 2.485 963 A HA 0.975 5.296 4.320 0.003 0.000 0.292 963 A C -0.310 177.123 177.584 -0.252 0.000 1.147 963 A CA -0.625 51.120 52.037 -0.487 0.000 0.750 963 A CB 2.250 21.073 19.000 -0.295 0.000 1.331 963 A HN 1.206 nan 8.150 nan 0.000 0.419 964 T N -0.323 114.005 114.554 -0.377 0.000 2.718 964 T HA 0.681 5.033 4.350 0.003 0.000 0.306 964 T C -2.076 172.443 174.700 -0.301 0.000 1.485 964 T CA -0.312 61.588 62.100 -0.332 0.000 0.997 964 T CB 0.942 69.660 68.868 -0.249 0.000 1.504 964 T HN 1.338 nan 8.240 nan 0.000 0.497 965 W N 1.245 122.436 121.300 -0.182 0.000 3.029 965 W HA 0.800 5.444 4.660 -0.027 0.000 0.339 965 W C -2.115 174.383 176.519 -0.035 0.000 1.198 965 W CA -1.057 56.222 57.345 -0.110 0.000 1.148 965 W CB 0.528 29.938 29.460 -0.084 0.000 1.451 965 W HN 0.568 nan 8.180 nan 0.000 0.564 966 V N 1.448 121.626 119.914 0.440 0.000 2.925 966 V HA 0.502 4.623 4.120 0.003 0.000 0.311 966 V C -0.618 175.661 176.094 0.309 0.000 1.104 966 V CA -1.016 61.382 62.300 0.164 0.000 0.954 966 V CB 1.724 33.481 31.823 -0.110 0.000 1.022 966 V HN 0.423 nan 8.190 nan 0.000 0.427 967 V N 3.115 123.076 119.914 0.079 0.000 2.417 967 V HA 0.509 4.631 4.120 0.003 0.000 0.291 967 V C -1.155 174.846 176.094 -0.156 0.000 1.024 967 V CA -0.595 61.752 62.300 0.078 0.000 0.861 967 V CB 1.448 33.275 31.823 0.007 0.000 0.985 967 V HN 0.742 nan 8.190 nan 0.000 0.436 968 Y N 2.763 123.144 120.300 0.135 0.000 2.387 968 Y HA 0.462 5.012 4.550 -0.000 0.000 0.336 968 Y C 0.583 176.549 175.900 0.110 0.000 1.067 968 Y CA -0.939 57.222 58.100 0.102 0.000 1.114 968 Y CB 1.377 39.904 38.460 0.111 0.000 1.208 968 Y HN 0.837 nan 8.280 nan 0.000 0.458 969 D N 0.007 120.479 120.400 0.120 0.000 2.414 969 D HA 0.012 4.654 4.640 0.003 0.000 0.259 969 D C 0.656 176.924 176.300 -0.054 0.000 1.269 969 D CA -0.223 53.655 54.000 -0.203 0.000 1.028 969 D CB 0.449 41.122 40.800 -0.212 0.000 1.093 969 D HN 0.657 nan 8.370 nan 0.000 0.545 970 E N -1.365 118.725 120.200 -0.184 0.000 2.209 970 E HA -0.139 4.213 4.350 0.003 0.000 0.196 970 E C 0.549 177.140 176.600 -0.016 0.000 0.993 970 E CA 0.732 57.117 56.400 -0.024 0.000 0.819 970 E CB 0.008 29.654 29.700 -0.090 0.000 0.745 970 E HN 0.314 nan 8.360 nan 0.000 0.477 971 N N 0.615 119.304 118.700 -0.018 0.000 2.276 971 N HA 0.037 4.779 4.740 0.003 0.000 0.212 971 N C -0.707 174.821 175.510 0.029 0.000 1.127 971 N CA 0.172 53.219 53.050 -0.003 0.000 0.834 971 N CB 0.457 38.946 38.487 0.002 0.000 1.014 971 N HN 0.160 nan 8.380 nan 0.000 0.491 972 N N 0.053 118.794 118.700 0.069 0.000 2.782 972 N HA -0.164 4.578 4.740 0.003 0.000 0.251 972 N C -1.079 174.636 175.510 0.342 0.000 1.101 972 N CA 0.445 53.573 53.050 0.130 0.000 0.764 972 N CB -1.094 37.361 38.487 -0.053 0.000 1.122 972 N HN 0.307 nan 8.380 nan 0.000 0.561 973 N N 0.755 119.618 118.700 0.271 0.000 2.479 973 N HA 0.464 5.206 4.740 0.003 0.000 0.285 973 N C 0.108 175.634 175.510 0.027 0.000 1.075 973 N CA -0.044 53.123 53.050 0.195 0.000 0.967 973 N CB 1.117 39.662 38.487 0.096 0.000 1.137 973 N HN 0.288 nan 8.380 nan 0.000 0.472 974 A N 1.106 123.782 122.820 -0.240 0.000 2.409 974 A HA 0.308 4.630 4.320 0.003 0.000 0.262 974 A C 1.198 178.593 177.584 -0.315 0.000 1.113 974 A CA -0.511 51.091 52.037 -0.724 0.000 0.790 974 A CB 0.089 18.693 19.000 -0.660 0.000 1.046 974 A HN 0.598 nan 8.150 nan 0.000 0.496 975 V N -0.320 119.366 119.914 -0.380 0.000 3.548 975 V HA 0.506 4.628 4.120 0.003 0.000 0.279 975 V C 0.391 176.319 176.094 -0.277 0.000 1.446 975 V CA 0.750 62.888 62.300 -0.271 0.000 1.023 975 V CB -0.368 31.243 31.823 -0.354 0.000 0.820 975 V HN 1.026 nan 8.190 nan 0.000 0.438 976 S N -0.615 114.904 115.700 -0.301 0.000 2.560 976 S HA 0.726 5.198 4.470 0.003 0.000 0.283 976 S C -2.029 172.490 174.600 -0.135 0.000 1.141 976 S CA -0.370 57.807 58.200 -0.040 0.000 0.902 976 S CB 1.467 64.722 63.200 0.092 0.000 1.104 976 S HN 0.327 nan 8.310 nan 0.000 0.454 977 Y N 1.880 122.121 120.300 -0.098 0.000 2.446 977 Y HA 0.709 5.260 4.550 0.000 0.000 0.345 977 Y C 0.676 176.146 175.900 -0.717 0.000 0.984 977 Y CA -0.446 57.463 58.100 -0.319 0.000 1.058 977 Y CB 1.879 40.216 38.460 -0.205 0.000 1.220 977 Y HN 0.894 nan 8.280 nan 0.000 0.455 978 A N 1.605 123.718 122.820 -1.178 0.000 2.425 978 A HA 0.490 4.812 4.320 0.003 0.000 0.242 978 A C -0.117 177.151 177.584 -0.526 0.000 1.077 978 A CA -0.069 51.158 52.037 -1.349 0.000 0.781 978 A CB -0.072 17.889 19.000 -1.732 0.000 1.020 978 A HN 0.695 nan 8.150 nan 0.000 0.494 979 T N 1.780 116.131 114.554 -0.338 0.000 2.779 979 T HA 0.373 4.725 4.350 0.003 0.000 0.280 979 T C -0.757 173.864 174.700 -0.131 0.000 0.987 979 T CA -0.276 61.721 62.100 -0.172 0.000 0.966 979 T CB 1.084 69.896 68.868 -0.093 0.000 0.933 979 T HN 0.669 nan 8.240 nan 0.000 0.442 980 D N 2.230 122.572 120.400 -0.096 0.000 2.277 980 D HA 0.168 4.809 4.640 0.003 0.000 0.249 980 D C 0.423 176.707 176.300 -0.027 0.000 1.134 980 D CA -0.669 53.298 54.000 -0.054 0.000 0.863 980 D CB 1.152 41.934 40.800 -0.030 0.000 1.143 980 D HN 0.582 nan 8.370 nan 0.000 0.458 981 D N 2.431 122.823 120.400 -0.013 0.000 2.369 981 D HA 0.177 4.819 4.640 0.003 0.000 0.211 981 D C 1.293 177.594 176.300 0.001 0.000 1.077 981 D CA 0.446 54.443 54.000 -0.005 0.000 0.842 981 D CB 0.323 41.122 40.800 -0.001 0.000 0.947 981 D HN 0.588 nan 8.370 nan 0.000 0.509 982 G N 0.266 109.068 108.800 0.003 0.000 2.424 982 G HA2 -0.270 3.692 3.960 0.003 0.000 0.207 982 G HA3 -0.270 3.692 3.960 0.003 0.000 0.207 982 G C 1.112 176.015 174.900 0.004 0.000 1.061 982 G CA 0.235 45.341 45.100 0.010 0.000 0.657 982 G HN 0.286 nan 8.290 nan 0.000 0.508 983 Q N -0.082 119.717 119.800 -0.002 0.000 2.342 983 Q HA 0.237 4.579 4.340 0.003 0.000 0.261 983 Q C -0.062 175.934 176.000 -0.006 0.000 0.841 983 Q CA 0.412 56.208 55.803 -0.011 0.000 0.969 983 Q CB 0.842 29.574 28.738 -0.010 0.000 1.136 983 Q HN 0.519 nan 8.270 nan 0.000 0.528 984 N N 0.765 119.468 118.700 0.006 0.000 2.238 984 N HA 0.439 5.181 4.740 0.003 0.000 0.302 984 N C -1.023 174.510 175.510 0.038 0.000 1.072 984 N CA -0.303 52.763 53.050 0.026 0.000 0.792 984 N CB 2.133 40.636 38.487 0.027 0.000 1.425 984 N HN -0.031 nan 8.380 nan 0.000 0.478 985 L N 1.485 122.763 121.223 0.092 0.000 2.277 985 L HA 0.471 4.813 4.340 0.003 0.000 0.284 985 L C 0.267 177.332 176.870 0.326 0.000 1.028 985 L CA -0.493 54.414 54.840 0.110 0.000 0.835 985 L CB 0.803 42.941 42.059 0.131 0.000 1.215 985 L HN 0.575 nan 8.230 nan 0.000 0.425 986 S N 1.671 117.474 115.700 0.172 0.000 2.634 986 S HA 1.017 5.489 4.470 0.003 0.000 0.296 986 S C -0.344 174.416 174.600 0.268 0.000 1.104 986 S CA -0.442 57.937 58.200 0.297 0.000 0.920 986 S CB 2.783 66.072 63.200 0.149 0.000 1.111 986 S HN 0.759 nan 8.310 nan 0.000 0.493 987 G N 0.328 109.381 108.800 0.422 0.000 2.356 987 G HA2 0.611 4.573 3.960 0.003 0.000 0.294 987 G HA3 0.611 4.573 3.960 0.003 0.000 0.294 987 G C -2.151 172.966 174.900 0.362 0.000 1.423 987 G CA -0.857 44.467 45.100 0.374 0.000 0.806 987 G HN 1.067 nan 8.290 nan 0.000 0.527 988 K N -1.458 119.130 120.400 0.312 0.000 2.575 988 K HA 0.844 5.166 4.320 0.003 0.000 0.279 988 K C -1.345 175.455 176.600 0.334 0.000 0.969 988 K CA -1.149 55.276 56.287 0.229 0.000 0.868 988 K CB 2.366 34.914 32.500 0.081 0.000 1.457 988 K HN 1.432 nan 8.250 nan 0.000 0.426 989 F N -1.593 118.381 119.950 0.040 0.000 2.713 989 F HA 0.593 5.120 4.527 0.000 0.000 0.311 989 F C -1.769 174.031 175.800 0.001 0.000 1.141 989 F CA -1.123 56.900 58.000 0.037 0.000 0.939 989 F CB 1.629 40.666 39.000 0.062 0.000 1.325 989 F HN 0.445 nan 8.300 nan 0.000 0.453 990 K N 2.129 122.547 120.400 0.030 0.000 2.253 990 K HA 0.729 5.051 4.320 0.003 0.000 0.277 990 K C -0.684 175.922 176.600 0.009 0.000 1.053 990 K CA -0.340 55.897 56.287 -0.083 0.000 0.892 990 K CB 1.224 33.735 32.500 0.019 0.000 1.102 990 K HN 0.896 nan 8.250 nan 0.000 0.469 991 A N 4.409 127.106 122.820 -0.206 0.000 2.527 991 A HA 0.162 4.484 4.320 0.003 0.000 0.313 991 A C 0.012 177.649 177.584 0.088 0.000 1.410 991 A CA -0.405 51.638 52.037 0.010 0.000 1.060 991 A CB -0.032 18.854 19.000 -0.190 0.000 1.137 991 A HN 0.862 nan 8.150 nan 0.000 0.542 992 D N 1.093 121.588 120.400 0.157 0.000 2.277 992 D HA 0.025 4.666 4.640 0.003 0.000 0.208 992 D C 0.383 176.759 176.300 0.127 0.000 0.962 992 D CA 1.493 55.563 54.000 0.117 0.000 0.865 992 D CB 0.246 41.114 40.800 0.112 0.000 0.939 992 D HN 0.540 nan 8.370 nan 0.000 0.510 993 K N 0.663 121.177 120.400 0.189 0.000 2.378 993 K HA 0.324 4.646 4.320 0.003 0.000 0.252 993 K C -2.570 174.158 176.600 0.214 0.000 0.931 993 K CA -1.875 54.510 56.287 0.163 0.000 0.794 993 K CB 2.726 35.304 32.500 0.131 0.000 1.181 993 K HN -0.121 nan 8.250 nan 0.000 0.425 994 P HA 0.160 nan 4.420 nan 0.000 0.269 994 P C -0.115 177.265 177.300 0.132 0.000 1.215 994 P CA 0.107 63.302 63.100 0.158 0.000 0.780 994 P CB 0.973 32.730 31.700 0.094 0.000 0.898 995 G N 0.378 109.260 108.800 0.137 0.000 2.359 995 G HA2 0.204 4.166 3.960 0.003 0.000 0.293 995 G HA3 0.204 4.166 3.960 0.003 0.000 0.293 995 G C -1.679 173.189 174.900 -0.052 0.000 1.300 995 G CA -0.995 44.099 45.100 -0.010 0.000 0.888 995 G HN 0.664 nan 8.290 nan 0.000 0.541 996 R N -0.441 119.917 120.500 -0.236 0.000 2.349 996 R HA 0.677 5.019 4.340 0.003 0.000 0.299 996 R C -1.171 174.745 176.300 -0.640 0.000 1.027 996 R CA -0.472 55.409 56.100 -0.365 0.000 0.958 996 R CB 0.554 30.593 30.300 -0.435 0.000 1.047 996 R HN 0.497 nan 8.270 nan 0.000 0.468 997 Y N 2.684 122.545 120.300 -0.733 0.000 2.485 997 Y HA 0.376 4.928 4.550 0.002 0.000 0.345 997 Y C -0.995 174.433 175.900 -0.786 0.000 0.998 997 Y CA -0.587 57.086 58.100 -0.712 0.000 1.059 997 Y CB 1.789 39.698 38.460 -0.919 0.000 1.234 997 Y HN 0.462 nan 8.280 nan 0.000 0.461 998 Y N 2.542 122.859 120.300 0.029 0.000 2.350 998 Y HA 0.526 5.076 4.550 0.000 0.000 0.338 998 Y C -0.434 175.649 175.900 0.304 0.000 0.961 998 Y CA -0.923 57.298 58.100 0.202 0.000 1.100 998 Y CB 1.268 39.864 38.460 0.227 0.000 1.179 998 Y HN 0.342 nan 8.280 nan 0.000 0.454 999 I N 3.843 124.703 120.570 0.484 0.000 2.312 999 I HA 0.152 4.324 4.170 0.003 0.000 0.291 999 I C -0.079 176.297 176.117 0.431 0.000 1.031 999 I CA -0.272 61.261 61.300 0.388 0.000 1.293 999 I CB 0.595 38.736 38.000 0.234 0.000 1.403 999 I HN 0.652 nan 8.210 nan 0.000 0.484 1000 H N 7.485 126.696 119.070 0.234 0.000 2.597 1000 H HA 0.414 4.974 4.556 0.007 0.000 0.303 1000 H C -1.441 173.964 175.328 0.129 0.000 1.057 1000 H CA -1.012 54.993 56.048 -0.071 0.000 1.261 1000 H CB 1.336 31.072 29.762 -0.043 0.000 1.397 1000 H HN 0.430 nan 8.280 nan 0.000 0.461 1001 L N 7.957 129.249 121.223 0.116 0.000 2.313 1001 L HA 0.341 4.683 4.340 0.003 0.000 0.283 1001 L C -1.708 175.199 176.870 0.061 0.000 1.013 1001 L CA -0.599 54.273 54.840 0.053 0.000 0.816 1001 L CB 0.606 42.662 42.059 -0.005 0.000 1.236 1001 L HN 0.655 nan 8.230 nan 0.000 0.419 1002 Y N 2.830 123.046 120.300 -0.141 0.000 2.625 1002 Y HA 0.698 5.260 4.550 0.020 0.000 0.338 1002 Y C -1.231 174.644 175.900 -0.042 0.000 1.123 1002 Y CA -1.493 56.565 58.100 -0.071 0.000 1.046 1002 Y CB 1.548 39.960 38.460 -0.081 0.000 1.299 1002 Y HN 0.638 nan 8.280 nan 0.000 0.464 1003 M N 3.903 123.539 119.600 0.060 0.000 2.125 1003 M HA 0.355 4.837 4.480 0.003 0.000 0.321 1003 M C -1.182 175.138 176.300 0.032 0.000 0.983 1003 M CA -0.902 54.316 55.300 -0.138 0.000 0.934 1003 M CB 0.938 33.482 32.600 -0.093 0.000 1.542 1003 M HN 0.842 nan 8.290 nan 0.000 0.424 1004 F N 1.796 121.801 119.950 0.092 0.000 2.743 1004 F HA 0.465 5.011 4.527 0.032 0.000 0.297 1004 F C 0.103 175.958 175.800 0.092 0.000 1.131 1004 F CA -0.391 57.697 58.000 0.148 0.000 1.426 1004 F CB 0.033 39.128 39.000 0.160 0.000 1.116 1004 F HN 0.506 nan 8.300 nan 0.000 0.583 1005 N N 0.219 118.781 118.700 -0.230 0.000 2.600 1005 N HA 0.484 5.226 4.740 0.003 0.000 0.272 1005 N C -0.824 174.611 175.510 -0.125 0.000 1.095 1005 N CA 0.402 53.416 53.050 -0.060 0.000 0.993 1005 N CB 1.649 40.187 38.487 0.086 0.000 1.603 1005 N HN 0.575 nan 8.380 nan 0.000 0.526 1006 G N 0.509 109.296 108.800 -0.022 0.000 2.337 1006 G HA2 0.137 4.099 3.960 0.003 0.000 0.310 1006 G HA3 0.137 4.099 3.960 0.003 0.000 0.310 1006 G C -0.191 174.744 174.900 0.058 0.000 1.534 1006 G CA 0.170 45.275 45.100 0.008 0.000 0.982 1006 G HN 0.453 nan 8.290 nan 0.000 0.672 1007 S N -0.842 114.919 115.700 0.103 0.000 2.460 1007 S HA 0.382 4.854 4.470 0.003 0.000 0.226 1007 S C 0.363 175.099 174.600 0.227 0.000 1.057 1007 S CA 1.250 59.532 58.200 0.137 0.000 0.948 1007 S CB -0.014 63.262 63.200 0.126 0.000 0.822 1007 S HN 1.356 nan 8.310 nan 0.000 0.512 1008 Y N 0.347 120.679 120.300 0.054 0.000 2.376 1008 Y HA 0.519 5.100 4.550 0.052 0.000 0.321 1008 Y C -1.309 174.622 175.900 0.052 0.000 1.189 1008 Y CA -0.782 57.351 58.100 0.055 0.000 1.069 1008 Y CB 1.463 39.953 38.460 0.051 0.000 1.292 1008 Y HN 0.189 nan 8.280 nan 0.000 0.430 1009 M N 9.721 129.141 119.600 -0.301 0.000 2.098 1009 M HA 0.436 4.918 4.480 0.003 0.000 0.265 1009 M C -3.005 173.148 176.300 -0.244 0.000 0.940 1009 M CA -1.712 53.472 55.300 -0.193 0.000 1.007 1009 M CB 1.704 34.274 32.600 -0.049 0.000 1.823 1009 M HN 0.310 nan 8.290 nan 0.000 0.453 1010 P HA 0.198 nan 4.420 nan 0.000 0.269 1010 P C -1.777 175.447 177.300 -0.127 0.000 1.215 1010 P CA 0.383 63.308 63.100 -0.292 0.000 0.780 1010 P CB 0.295 31.877 31.700 -0.197 0.000 0.898 1011 Y N -1.138 119.100 120.300 -0.104 0.000 2.670 1011 Y HA 0.810 5.284 4.550 -0.127 0.000 0.334 1011 Y C -0.933 174.916 175.900 -0.085 0.000 1.185 1011 Y CA -1.659 56.389 58.100 -0.087 0.000 1.053 1011 Y CB 1.254 39.670 38.460 -0.074 0.000 1.298 1011 Y HN 0.201 nan 8.280 nan 0.000 0.459 1012 R N 1.549 122.139 120.500 0.151 0.000 2.538 1012 R HA 0.711 5.053 4.340 0.003 0.000 0.292 1012 R C -2.228 174.094 176.300 0.036 0.000 1.008 1012 R CA -0.469 55.658 56.100 0.046 0.000 0.896 1012 R CB 1.253 31.541 30.300 -0.020 0.000 1.187 1012 R HN 0.837 nan 8.270 nan 0.000 0.440 1013 I N 4.109 124.656 120.570 -0.038 0.000 2.336 1013 I HA 0.381 4.553 4.170 0.003 0.000 0.292 1013 I C -0.332 175.684 176.117 -0.168 0.000 0.991 1013 I CA -0.785 60.413 61.300 -0.169 0.000 1.227 1013 I CB 1.632 39.419 38.000 -0.355 0.000 1.366 1013 I HN 0.512 nan 8.210 nan 0.000 0.466 1014 N N 7.498 126.098 118.700 -0.167 0.000 2.314 1014 N HA 0.564 5.306 4.740 0.003 0.000 0.294 1014 N C -1.098 174.288 175.510 -0.207 0.000 1.029 1014 N CA -0.462 52.495 53.050 -0.156 0.000 0.845 1014 N CB 3.189 41.612 38.487 -0.107 0.000 1.321 1014 N HN 0.510 nan 8.380 nan 0.000 0.481 1015 I N 0.669 121.102 120.570 -0.228 0.000 2.646 1015 I HA 0.354 4.526 4.170 0.003 0.000 0.299 1015 I C -0.705 175.271 176.117 -0.234 0.000 1.036 1015 I CA -0.484 60.639 61.300 -0.296 0.000 1.074 1015 I CB 1.739 39.475 38.000 -0.440 0.000 1.258 1015 I HN 0.409 nan 8.210 nan 0.000 0.430 1016 E N 4.074 124.133 120.200 -0.236 0.000 2.393 1016 E HA 0.668 5.020 4.350 0.003 0.000 0.273 1016 E C -0.330 176.150 176.600 -0.199 0.000 0.918 1016 E CA -0.482 55.810 56.400 -0.179 0.000 0.773 1016 E CB 2.171 31.792 29.700 -0.131 0.000 1.275 1016 E HN 0.949 nan 8.360 nan 0.000 0.451 1017 G N 0.849 109.555 108.800 -0.157 0.000 2.475 1017 G HA2 -0.244 3.718 3.960 0.003 0.000 0.223 1017 G HA3 -0.244 3.718 3.960 0.003 0.000 0.223 1017 G C -0.283 174.531 174.900 -0.144 0.000 1.201 1017 G CA -0.297 44.711 45.100 -0.153 0.000 0.962 1017 G HN 0.390 nan 8.290 nan 0.000 0.586 1018 S N 0.900 116.507 115.700 -0.155 0.000 4.175 1018 S HA 0.496 4.968 4.470 0.003 0.000 0.193 1018 S C 0.393 174.951 174.600 -0.070 0.000 1.373 1018 S CA 0.353 58.491 58.200 -0.103 0.000 0.908 1018 S CB -0.406 62.732 63.200 -0.103 0.000 1.547 1018 S HN 0.870 nan 8.310 nan 0.000 0.440 1019 V N 0.000 119.875 119.914 -0.065 0.000 2.409 1019 V HA 0.000 4.122 4.120 0.003 0.000 0.244 1019 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1019 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 1019 V HN 0.000 nan 8.190 nan 0.000 0.556