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 3jqx_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 0.000 175.971 176.094 -0.206 0.000 1.182 902 V CA 0.000 62.197 62.300 -0.172 0.000 1.235 902 V CB 0.000 31.793 31.823 -0.049 0.000 1.184 903 Y N 5.158 125.477 120.300 0.031 0.000 2.320 903 Y HA 0.629 5.165 4.550 -0.022 0.000 0.324 903 Y C -1.476 174.436 175.900 0.020 0.000 1.190 903 Y CA -2.294 55.819 58.100 0.022 0.000 1.215 903 Y CB 1.024 39.495 38.460 0.017 0.000 1.221 903 Y HN 0.384 nan 8.280 nan 0.000 0.486 904 P HA 0.100 nan 4.420 nan 0.000 0.269 904 P C -0.288 177.066 177.300 0.089 0.000 1.215 904 P CA -0.129 63.030 63.100 0.099 0.000 0.780 904 P CB 0.761 32.498 31.700 0.063 0.000 0.898 905 I N -2.000 118.601 120.570 0.051 0.000 2.764 905 I HA 0.592 4.752 4.170 -0.018 0.000 0.294 905 I C 0.846 176.978 176.117 0.025 0.000 1.045 905 I CA -0.373 60.958 61.300 0.052 0.000 1.340 905 I CB 0.991 39.032 38.000 0.068 0.000 1.436 905 I HN 0.405 nan 8.210 nan 0.000 0.567 906 G N 2.622 111.434 108.800 0.020 0.000 3.443 906 G HA2 0.331 4.281 3.960 -0.018 0.000 0.252 906 G HA3 0.331 4.281 3.960 -0.018 0.000 0.252 906 G C 0.047 174.948 174.900 0.002 0.000 1.015 906 G CA 0.061 45.157 45.100 -0.007 0.000 0.891 906 G HN 0.645 nan 8.290 nan 0.000 0.510 907 T N 0.683 115.261 114.554 0.040 0.000 2.900 907 T HA 0.431 4.770 4.350 -0.018 0.000 0.303 907 T C -0.593 174.199 174.700 0.154 0.000 1.142 907 T CA -0.725 61.410 62.100 0.058 0.000 1.007 907 T CB 2.474 71.361 68.868 0.031 0.000 1.156 907 T HN 0.400 nan 8.240 nan 0.000 0.490 908 E N 1.184 121.523 120.200 0.233 0.000 2.390 908 E HA 0.396 4.735 4.350 -0.018 0.000 0.261 908 E C -1.035 175.642 176.600 0.129 0.000 1.076 908 E CA -0.575 56.004 56.400 0.297 0.000 0.905 908 E CB 0.507 30.443 29.700 0.394 0.000 0.984 908 E HN 0.326 nan 8.360 nan 0.000 0.427 909 K N 2.255 122.703 120.400 0.079 0.000 2.521 909 K HA 0.211 4.520 4.320 -0.018 0.000 0.248 909 K C -0.862 175.760 176.600 0.036 0.000 0.978 909 K CA -0.630 55.691 56.287 0.057 0.000 0.947 909 K CB 1.380 33.915 32.500 0.059 0.000 1.165 909 K HN 0.384 nan 8.250 nan 0.000 0.445 910 E N 3.556 123.782 120.200 0.044 0.000 2.398 910 E HA 0.101 4.440 4.350 -0.018 0.000 0.263 910 E C -1.828 174.794 176.600 0.036 0.000 1.046 910 E CA -1.478 54.946 56.400 0.041 0.000 0.908 910 E CB 0.113 29.844 29.700 0.053 0.000 0.963 910 E HN 0.433 nan 8.360 nan 0.000 0.431 911 P HA 0.202 nan 4.420 nan 0.000 0.278 911 P C -0.354 176.958 177.300 0.021 0.000 1.238 911 P CA -0.437 62.681 63.100 0.030 0.000 0.794 911 P CB 0.521 32.236 31.700 0.024 0.000 0.955 912 N N 0.471 119.187 118.700 0.027 0.000 2.595 912 N HA 0.025 4.755 4.740 -0.018 0.000 0.291 912 N C -0.476 175.100 175.510 0.110 0.000 1.706 912 N CA -0.463 52.597 53.050 0.016 0.000 0.867 912 N CB -0.974 37.464 38.487 -0.082 0.000 1.414 912 N HN 0.108 nan 8.380 nan 0.000 0.492 913 N N 0.356 119.113 118.700 0.095 0.000 2.268 913 N HA 0.057 4.787 4.740 -0.018 0.000 0.204 913 N C -0.377 175.169 175.510 0.059 0.000 1.124 913 N CA 0.118 53.281 53.050 0.188 0.000 0.838 913 N CB 0.664 39.224 38.487 0.121 0.000 0.994 913 N HN 0.569 nan 8.380 nan 0.000 0.489 914 S N -1.461 114.085 115.700 -0.257 0.000 2.596 914 S HA 0.423 4.882 4.470 -0.018 0.000 0.270 914 S C 0.554 174.612 174.600 -0.903 0.000 1.155 914 S CA -0.784 56.929 58.200 -0.810 0.000 0.827 914 S CB 2.292 65.230 63.200 -0.437 0.000 1.130 914 S HN -0.200 nan 8.310 nan 0.000 0.467 915 K N 0.630 120.378 120.400 -1.087 0.000 2.152 915 K HA -0.111 4.198 4.320 -0.018 0.000 0.206 915 K C 1.455 177.822 176.600 -0.388 0.000 1.048 915 K CA 1.981 57.831 56.287 -0.728 0.000 0.933 915 K CB -0.267 31.643 32.500 -0.984 0.000 0.721 915 K HN 0.653 nan 8.250 nan 0.000 0.447 916 E N -0.583 119.412 120.200 -0.342 0.000 2.204 916 E HA -0.118 4.221 4.350 -0.018 0.000 0.195 916 E C 1.442 177.984 176.600 -0.096 0.000 0.990 916 E CA 1.575 57.860 56.400 -0.192 0.000 0.821 916 E CB -0.022 29.573 29.700 -0.176 0.000 0.750 916 E HN 0.432 nan 8.360 nan 0.000 0.477 917 T N -2.486 112.010 114.554 -0.097 0.000 3.129 917 T HA 0.547 4.887 4.350 -0.018 0.000 0.267 917 T C 0.669 175.395 174.700 0.042 0.000 1.018 917 T CA -0.108 61.980 62.100 -0.020 0.000 0.903 917 T CB 0.156 69.001 68.868 -0.037 0.000 1.067 917 T HN 0.123 nan 8.240 nan 0.000 0.549 918 A N 1.703 124.586 122.820 0.104 0.000 2.587 918 A HA 0.447 4.756 4.320 -0.018 0.000 0.233 918 A C 0.638 178.355 177.584 0.222 0.000 1.049 918 A CA -0.184 51.984 52.037 0.220 0.000 0.754 918 A CB -0.109 19.198 19.000 0.512 0.000 0.977 918 A HN 0.509 nan 8.150 nan 0.000 0.509 919 S N 0.850 116.545 115.700 -0.008 0.000 2.523 919 S HA 0.641 5.101 4.470 -0.018 0.000 0.275 919 S C 0.595 175.169 174.600 -0.042 0.000 1.281 919 S CA 0.224 58.433 58.200 0.015 0.000 1.050 919 S CB 1.075 64.246 63.200 -0.048 0.000 0.937 919 S HN 1.546 nan 8.310 nan 0.000 0.492 920 G N 2.523 111.173 108.800 -0.250 0.000 2.430 920 G HA2 0.545 4.494 3.960 -0.018 0.000 0.300 920 G HA3 0.545 4.494 3.960 -0.018 0.000 0.300 920 G C -3.535 171.135 174.900 -0.382 0.000 1.330 920 G CA -0.903 43.717 45.100 -0.799 0.000 0.813 920 G HN 0.441 nan 8.290 nan 0.000 0.487 921 P HA 0.483 nan 4.420 nan 0.000 0.285 921 P C -0.290 176.937 177.300 -0.123 0.000 1.259 921 P CA -0.274 62.642 63.100 -0.307 0.000 0.794 921 P CB 1.397 33.115 31.700 0.030 0.000 0.940 922 I N 2.852 123.380 120.570 -0.070 0.000 2.428 922 I HA 0.293 4.452 4.170 -0.018 0.000 0.289 922 I C 0.739 176.835 176.117 -0.034 0.000 1.019 922 I CA -0.674 60.605 61.300 -0.035 0.000 1.351 922 I CB 1.325 39.294 38.000 -0.052 0.000 1.412 922 I HN 0.181 nan 8.210 nan 0.000 0.513 923 V N 3.732 123.608 119.914 -0.063 0.000 2.876 923 V HA 0.616 4.726 4.120 -0.018 0.000 0.312 923 V C -2.795 173.237 176.094 -0.103 0.000 1.085 923 V CA -2.664 59.598 62.300 -0.062 0.000 0.945 923 V CB 1.557 33.371 31.823 -0.015 0.000 1.017 923 V HN 0.457 nan 8.190 nan 0.000 0.428 924 P HA 0.350 nan 4.420 nan 0.000 0.266 924 P C 1.000 178.248 177.300 -0.085 0.000 1.195 924 P CA 1.924 64.951 63.100 -0.121 0.000 0.768 924 P CB 0.792 32.422 31.700 -0.116 0.000 0.838 925 G N 2.119 110.867 108.800 -0.087 0.000 2.176 925 G HA2 -0.237 3.712 3.960 -0.018 0.000 0.253 925 G HA3 -0.237 3.712 3.960 -0.018 0.000 0.253 925 G C 0.052 174.916 174.900 -0.060 0.000 0.979 925 G CA -0.246 44.814 45.100 -0.066 0.000 0.641 925 G HN 0.507 nan 8.290 nan 0.000 0.530 926 I N 2.156 122.685 120.570 -0.068 0.000 2.466 926 I HA 0.307 4.467 4.170 -0.018 0.000 0.279 926 I C -2.327 173.745 176.117 -0.076 0.000 1.033 926 I CA -2.233 59.032 61.300 -0.059 0.000 1.123 926 I CB 2.086 40.062 38.000 -0.039 0.000 1.237 926 I HN -0.154 nan 8.210 nan 0.000 0.460 927 P HA 0.123 nan 4.420 nan 0.000 0.271 927 P C -0.646 176.602 177.300 -0.087 0.000 1.216 927 P CA -0.169 62.877 63.100 -0.090 0.000 0.776 927 P CB 0.853 32.507 31.700 -0.077 0.000 0.881 928 V N 2.692 122.540 119.914 -0.110 0.000 2.384 928 V HA 0.281 4.391 4.120 -0.018 0.000 0.287 928 V C 0.436 176.471 176.094 -0.099 0.000 1.020 928 V CA -0.257 61.986 62.300 -0.094 0.000 0.850 928 V CB 1.432 33.172 31.823 -0.138 0.000 0.987 928 V HN 0.485 nan 8.190 nan 0.000 0.436 929 S N 2.591 118.231 115.700 -0.099 0.000 2.585 929 S HA 0.897 5.357 4.470 -0.018 0.000 0.277 929 S C 0.406 174.832 174.600 -0.291 0.000 1.241 929 S CA 0.194 58.275 58.200 -0.199 0.000 1.041 929 S CB 1.609 64.716 63.200 -0.154 0.000 0.987 929 S HN 1.186 nan 8.310 nan 0.000 0.512 930 G N 0.752 109.091 108.800 -0.769 0.000 2.561 930 G HA2 0.576 4.526 3.960 -0.018 0.000 0.310 930 G HA3 0.576 4.526 3.960 -0.018 0.000 0.310 930 G C -1.697 172.557 174.900 -1.076 0.000 1.292 930 G CA -0.521 44.140 45.100 -0.732 0.000 0.811 930 G HN 0.605 nan 8.290 nan 0.000 0.482 931 T N 0.803 115.076 114.554 -0.467 0.000 2.991 931 T HA 0.431 4.771 4.350 -0.018 0.000 0.303 931 T C -0.248 174.512 174.700 0.100 0.000 1.015 931 T CA -0.260 61.679 62.100 -0.269 0.000 1.007 931 T CB 1.256 69.896 68.868 -0.379 0.000 1.034 931 T HN 0.493 nan 8.240 nan 0.000 0.446 932 I N 3.666 124.349 120.570 0.188 0.000 2.329 932 I HA 0.112 4.271 4.170 -0.018 0.000 0.295 932 I C 1.541 177.650 176.117 -0.012 0.000 1.109 932 I CA -0.374 60.999 61.300 0.121 0.000 1.297 932 I CB 0.557 38.608 38.000 0.085 0.000 1.433 932 I HN 0.635 nan 8.210 nan 0.000 0.509 933 E N 4.785 125.015 120.200 0.049 0.000 2.160 933 E HA -0.155 4.184 4.350 -0.018 0.000 0.195 933 E C -0.001 176.733 176.600 0.224 0.000 0.991 933 E CA 1.035 57.528 56.400 0.155 0.000 0.810 933 E CB -0.207 29.604 29.700 0.185 0.000 0.742 933 E HN 0.892 nan 8.360 nan 0.000 0.466 934 N N -3.309 115.480 118.700 0.148 0.000 3.356 934 N HA -0.047 4.682 4.740 -0.018 0.000 0.246 934 N C 0.419 175.997 175.510 0.113 0.000 1.480 934 N CA 0.228 53.360 53.050 0.136 0.000 0.877 934 N CB 0.124 38.688 38.487 0.129 0.000 1.431 934 N HN -0.195 nan 8.380 nan 0.000 0.500 935 T N -3.222 111.396 114.554 0.107 0.000 2.869 935 T HA -0.135 4.205 4.350 -0.018 0.000 0.270 935 T C 1.099 175.879 174.700 0.134 0.000 1.082 935 T CA 1.732 63.905 62.100 0.122 0.000 1.123 935 T CB -0.646 68.294 68.868 0.119 0.000 0.856 935 T HN 0.421 nan 8.240 nan 0.000 0.499 936 S N 1.006 116.776 115.700 0.117 0.000 2.558 936 S HA 0.120 4.580 4.470 -0.018 0.000 0.217 936 S C 0.458 175.132 174.600 0.123 0.000 0.975 936 S CA -0.158 58.109 58.200 0.112 0.000 0.912 936 S CB -0.217 63.037 63.200 0.091 0.000 0.776 936 S HN 0.597 nan 8.310 nan 0.000 0.526 937 D N 2.745 123.224 120.400 0.133 0.000 2.316 937 D HA 0.129 4.759 4.640 -0.018 0.000 0.245 937 D C -0.347 176.054 176.300 0.169 0.000 1.171 937 D CA -0.067 54.017 54.000 0.139 0.000 0.856 937 D CB 0.454 41.334 40.800 0.133 0.000 1.090 937 D HN 0.026 nan 8.370 nan 0.000 0.476 938 Q N 2.911 122.823 119.800 0.187 0.000 2.278 938 Q HA 0.305 4.634 4.340 -0.018 0.000 0.257 938 Q C -0.907 175.200 176.000 0.179 0.000 0.928 938 Q CA -0.446 55.492 55.803 0.225 0.000 0.932 938 Q CB 1.617 30.541 28.738 0.310 0.000 1.221 938 Q HN 0.419 nan 8.270 nan 0.000 0.434 939 D N 2.773 123.240 120.400 0.112 0.000 2.461 939 D HA 0.280 4.909 4.640 -0.018 0.000 0.240 939 D C -0.893 175.380 176.300 -0.046 0.000 1.094 939 D CA -0.162 53.877 54.000 0.066 0.000 0.868 939 D CB 0.412 41.354 40.800 0.237 0.000 1.062 939 D HN 0.289 nan 8.370 nan 0.000 0.530 940 Y N 1.341 121.562 120.300 -0.132 0.000 2.387 940 Y HA 0.571 5.110 4.550 -0.018 0.000 0.336 940 Y C -0.108 175.569 175.900 -0.372 0.000 1.067 940 Y CA -0.756 57.323 58.100 -0.035 0.000 1.114 940 Y CB 1.255 39.733 38.460 0.030 0.000 1.208 940 Y HN 0.160 nan 8.280 nan 0.000 0.458 941 F N 1.664 121.858 119.950 0.407 0.000 2.599 941 F HA 0.487 5.006 4.527 -0.015 0.000 0.311 941 F C -0.841 175.149 175.800 0.317 0.000 1.076 941 F CA -1.436 56.725 58.000 0.268 0.000 0.937 941 F CB 1.665 40.759 39.000 0.156 0.000 1.282 941 F HN 0.420 nan 8.300 nan 0.000 0.460 942 Y N 0.877 121.367 120.300 0.317 0.000 2.576 942 Y HA 0.882 5.423 4.550 -0.015 0.000 0.346 942 Y C -1.565 174.446 175.900 0.185 0.000 1.018 942 Y CA -2.192 55.915 58.100 0.013 0.000 1.050 942 Y CB 1.859 40.128 38.460 -0.320 0.000 1.280 942 Y HN 0.511 nan 8.280 nan 0.000 0.474 943 F N -0.799 119.242 119.950 0.152 0.000 2.645 943 F HA 0.647 5.167 4.527 -0.011 0.000 0.310 943 F C -1.819 174.111 175.800 0.217 0.000 1.102 943 F CA -1.289 56.787 58.000 0.127 0.000 0.952 943 F CB 1.626 40.651 39.000 0.042 0.000 1.326 943 F HN 0.390 nan 8.300 nan 0.000 0.456 944 D N 1.963 122.598 120.400 0.392 0.000 2.256 944 D HA 0.433 5.062 4.640 -0.018 0.000 0.240 944 D C -0.822 175.674 176.300 0.327 0.000 1.062 944 D CA -0.224 53.942 54.000 0.277 0.000 0.832 944 D CB 2.659 43.575 40.800 0.194 0.000 1.135 944 D HN 0.420 nan 8.370 nan 0.000 0.484 945 V N 4.349 124.470 119.914 0.345 0.000 2.406 945 V HA 0.092 4.202 4.120 -0.018 0.000 0.272 945 V C 1.287 177.492 176.094 0.185 0.000 1.043 945 V CA -0.419 62.050 62.300 0.281 0.000 0.915 945 V CB 1.407 33.453 31.823 0.370 0.000 0.988 945 V HN 0.463 nan 8.190 nan 0.000 0.466 946 I N 2.915 123.561 120.570 0.127 0.000 2.731 946 I HA 0.109 4.268 4.170 -0.018 0.000 0.260 946 I C 1.078 177.239 176.117 0.073 0.000 1.138 946 I CA 1.145 62.497 61.300 0.087 0.000 1.461 946 I CB -0.041 37.999 38.000 0.066 0.000 1.128 946 I HN 0.650 nan 8.210 nan 0.000 0.438 947 T N 1.338 115.934 114.554 0.071 0.000 2.916 947 T HA 0.462 4.801 4.350 -0.018 0.000 0.305 947 T C -2.715 172.020 174.700 0.059 0.000 1.119 947 T CA -1.470 60.663 62.100 0.056 0.000 1.008 947 T CB 2.056 70.946 68.868 0.036 0.000 1.129 947 T HN -0.296 nan 8.240 nan 0.000 0.480 948 P HA 0.450 nan 4.420 nan 0.000 0.264 948 P C -0.090 177.223 177.300 0.022 0.000 1.179 948 P CA 0.614 63.748 63.100 0.056 0.000 0.763 948 P CB 0.394 32.126 31.700 0.053 0.000 0.806 949 G N 0.768 109.568 108.800 -0.000 0.000 2.313 949 G HA2 0.165 4.114 3.960 -0.018 0.000 0.296 949 G HA3 0.165 4.114 3.960 -0.018 0.000 0.296 949 G C -1.590 173.239 174.900 -0.118 0.000 1.356 949 G CA -0.689 44.383 45.100 -0.046 0.000 0.833 949 G HN 0.308 nan 8.290 nan 0.000 0.552 950 E N -0.571 119.546 120.200 -0.138 0.000 2.373 950 E HA 0.458 4.797 4.350 -0.018 0.000 0.267 950 E C -0.324 176.082 176.600 -0.324 0.000 1.032 950 E CA -0.059 56.212 56.400 -0.216 0.000 0.889 950 E CB 1.965 31.578 29.700 -0.146 0.000 0.984 950 E HN 0.359 nan 8.360 nan 0.000 0.425 951 V N 3.010 122.607 119.914 -0.529 0.000 2.638 951 V HA 0.346 4.456 4.120 -0.018 0.000 0.306 951 V C -0.149 175.674 176.094 -0.451 0.000 1.052 951 V CA -0.830 61.104 62.300 -0.609 0.000 0.885 951 V CB 2.063 33.258 31.823 -1.046 0.000 0.999 951 V HN 0.504 nan 8.190 nan 0.000 0.424 952 K N 4.460 124.683 120.400 -0.294 0.000 2.397 952 K HA 0.787 5.096 4.320 -0.018 0.000 0.253 952 K C -1.686 174.809 176.600 -0.174 0.000 0.932 952 K CA -0.543 55.651 56.287 -0.155 0.000 0.795 952 K CB 1.810 34.241 32.500 -0.114 0.000 1.159 952 K HN 0.662 nan 8.250 nan 0.000 0.424 953 I N 2.899 123.415 120.570 -0.089 0.000 2.509 953 I HA 0.330 4.489 4.170 -0.018 0.000 0.293 953 I C -1.050 175.059 176.117 -0.014 0.000 1.020 953 I CA -0.696 60.487 61.300 -0.194 0.000 1.088 953 I CB 2.101 39.820 38.000 -0.469 0.000 1.267 953 I HN 0.549 nan 8.210 nan 0.000 0.430 954 D N 7.863 128.217 120.400 -0.077 0.000 2.479 954 D HA 0.402 5.032 4.640 -0.018 0.000 0.246 954 D C -0.697 175.582 176.300 -0.035 0.000 1.336 954 D CA -0.143 53.872 54.000 0.025 0.000 0.967 954 D CB 2.472 43.269 40.800 -0.004 0.000 1.275 954 D HN 0.281 nan 8.370 nan 0.000 0.577 955 I N 2.261 122.861 120.570 0.049 0.000 2.306 955 I HA 0.157 4.317 4.170 -0.018 0.000 0.288 955 I C 0.245 176.388 176.117 0.044 0.000 1.036 955 I CA -0.514 60.778 61.300 -0.014 0.000 1.221 955 I CB 0.616 38.570 38.000 -0.077 0.000 1.385 955 I HN -0.007 nan 8.210 nan 0.000 0.472 956 N N 6.630 125.343 118.700 0.020 0.000 2.497 956 N HA 0.157 4.886 4.740 -0.018 0.000 0.268 956 N C -0.715 174.814 175.510 0.031 0.000 1.171 956 N CA -0.418 52.642 53.050 0.016 0.000 0.948 956 N CB 0.805 39.288 38.487 -0.007 0.000 1.069 956 N HN 0.431 nan 8.380 nan 0.000 0.460 957 K N 2.335 122.736 120.400 0.002 0.000 2.248 957 K HA 0.242 4.551 4.320 -0.018 0.000 0.281 957 K C 0.176 176.737 176.600 -0.066 0.000 1.054 957 K CA -0.145 56.132 56.287 -0.018 0.000 0.903 957 K CB 0.974 33.446 32.500 -0.048 0.000 1.077 957 K HN 0.434 nan 8.250 nan 0.000 0.474 958 L N 1.670 122.852 121.223 -0.069 0.000 2.857 958 L HA 0.334 4.664 4.340 -0.018 0.000 0.249 958 L C 0.714 177.488 176.870 -0.160 0.000 1.172 958 L CA -0.479 54.295 54.840 -0.109 0.000 0.980 958 L CB 0.542 42.552 42.059 -0.081 0.000 1.299 958 L HN 0.730 nan 8.230 nan 0.000 0.535 959 G N -1.660 107.025 108.800 -0.191 0.000 2.788 959 G HA2 0.499 4.448 3.960 -0.018 0.000 0.293 959 G HA3 0.499 4.448 3.960 -0.018 0.000 0.293 959 G C -1.979 172.738 174.900 -0.306 0.000 1.392 959 G CA -0.428 44.531 45.100 -0.235 0.000 0.810 959 G HN -0.211 nan 8.290 nan 0.000 0.508 960 Y N -0.297 120.013 120.300 0.017 0.000 2.334 960 Y HA 0.651 5.192 4.550 -0.016 0.000 0.328 960 Y C 0.895 176.778 175.900 -0.027 0.000 1.130 960 Y CA 0.522 58.620 58.100 -0.003 0.000 1.163 960 Y CB 2.010 40.476 38.460 0.010 0.000 1.207 960 Y HN 1.082 nan 8.280 nan 0.000 0.471 961 G N 0.098 108.954 108.800 0.094 0.000 2.345 961 G HA2 0.387 4.336 3.960 -0.018 0.000 0.310 961 G HA3 0.387 4.336 3.960 -0.018 0.000 0.310 961 G C -1.151 173.633 174.900 -0.194 0.000 1.476 961 G CA -0.564 44.506 45.100 -0.050 0.000 0.978 961 G HN 0.853 nan 8.290 nan 0.000 0.656 962 G N -0.534 108.008 108.800 -0.429 0.000 2.329 962 G HA2 0.888 4.837 3.960 -0.018 0.000 0.309 962 G HA3 0.888 4.837 3.960 -0.018 0.000 0.309 962 G C 0.085 174.132 174.900 -1.421 0.000 1.110 962 G CA 0.836 45.391 45.100 -0.909 0.000 0.923 962 G HN 1.842 nan 8.290 nan 0.000 0.430 963 A N 2.090 124.421 122.820 -0.814 0.000 2.556 963 A HA 0.951 5.260 4.320 -0.018 0.000 0.294 963 A C -0.414 176.983 177.584 -0.312 0.000 1.091 963 A CA -0.613 51.077 52.037 -0.578 0.000 0.704 963 A CB 2.292 21.084 19.000 -0.347 0.000 1.300 963 A HN 1.085 nan 8.150 nan 0.000 0.406 964 T N 0.459 114.764 114.554 -0.415 0.000 2.769 964 T HA 0.739 5.078 4.350 -0.018 0.000 0.306 964 T C -2.077 172.423 174.700 -0.333 0.000 1.400 964 T CA -0.321 61.576 62.100 -0.339 0.000 1.007 964 T CB 1.019 69.777 68.868 -0.183 0.000 1.392 964 T HN 1.342 nan 8.240 nan 0.000 0.500 965 W N 1.232 122.416 121.300 -0.194 0.000 3.062 965 W HA 0.774 5.425 4.660 -0.014 0.000 0.336 965 W C -2.213 174.286 176.519 -0.033 0.000 1.224 965 W CA -1.041 56.243 57.345 -0.103 0.000 1.159 965 W CB 0.503 29.914 29.460 -0.081 0.000 1.454 965 W HN 0.540 nan 8.180 nan 0.000 0.569 966 V N 1.888 122.041 119.914 0.398 0.000 2.735 966 V HA 0.470 4.579 4.120 -0.018 0.000 0.310 966 V C -0.316 175.896 176.094 0.196 0.000 1.061 966 V CA -0.976 61.357 62.300 0.054 0.000 0.913 966 V CB 1.608 33.235 31.823 -0.327 0.000 1.005 966 V HN 0.411 nan 8.190 nan 0.000 0.428 967 V N 4.159 124.098 119.914 0.041 0.000 2.427 967 V HA 0.514 4.624 4.120 -0.018 0.000 0.286 967 V C -1.015 174.916 176.094 -0.271 0.000 1.034 967 V CA -0.565 61.750 62.300 0.024 0.000 0.893 967 V CB 1.373 33.225 31.823 0.049 0.000 0.982 967 V HN 0.750 nan 8.190 nan 0.000 0.452 968 Y N 2.122 122.506 120.300 0.139 0.000 2.429 968 Y HA 0.487 5.026 4.550 -0.018 0.000 0.342 968 Y C 0.411 176.386 175.900 0.126 0.000 1.004 968 Y CA -1.276 56.889 58.100 0.107 0.000 1.075 968 Y CB 1.324 39.862 38.460 0.131 0.000 1.214 968 Y HN 0.827 nan 8.280 nan 0.000 0.455 969 D N 0.034 120.523 120.400 0.147 0.000 2.414 969 D HA 0.007 4.636 4.640 -0.018 0.000 0.259 969 D C 0.668 176.933 176.300 -0.059 0.000 1.269 969 D CA -0.220 53.644 54.000 -0.226 0.000 1.028 969 D CB 0.548 41.206 40.800 -0.237 0.000 1.093 969 D HN 0.657 nan 8.370 nan 0.000 0.545 970 E N -0.744 119.349 120.200 -0.178 0.000 2.219 970 E HA -0.182 4.158 4.350 -0.018 0.000 0.198 970 E C 0.427 177.018 176.600 -0.014 0.000 0.998 970 E CA 0.878 57.272 56.400 -0.009 0.000 0.818 970 E CB -0.329 29.323 29.700 -0.081 0.000 0.741 970 E HN 0.388 nan 8.360 nan 0.000 0.477 971 N N 1.241 119.923 118.700 -0.029 0.000 2.327 971 N HA -0.020 4.710 4.740 -0.018 0.000 0.231 971 N C -0.008 175.496 175.510 -0.009 0.000 1.130 971 N CA 0.030 53.064 53.050 -0.027 0.000 0.845 971 N CB 0.240 38.715 38.487 -0.020 0.000 1.073 971 N HN 0.090 nan 8.380 nan 0.000 0.496 972 N N 0.918 119.617 118.700 -0.002 0.000 2.741 972 N HA -0.220 4.509 4.740 -0.018 0.000 0.251 972 N C -0.921 174.716 175.510 0.212 0.000 1.112 972 N CA 0.409 53.449 53.050 -0.017 0.000 0.750 972 N CB -1.551 36.851 38.487 -0.141 0.000 1.119 972 N HN 0.457 nan 8.380 nan 0.000 0.561 973 N N 0.030 118.869 118.700 0.232 0.000 2.424 973 N HA 0.501 5.230 4.740 -0.018 0.000 0.271 973 N C -0.484 175.137 175.510 0.185 0.000 0.985 973 N CA 0.190 53.361 53.050 0.202 0.000 0.921 973 N CB 1.041 39.590 38.487 0.103 0.000 1.149 973 N HN 0.313 nan 8.380 nan 0.000 0.492 974 A N 2.914 125.786 122.820 0.086 0.000 2.450 974 A HA 0.245 4.554 4.320 -0.018 0.000 0.255 974 A C 1.241 178.747 177.584 -0.130 0.000 1.096 974 A CA -0.384 51.500 52.037 -0.255 0.000 0.778 974 A CB 0.222 18.960 19.000 -0.437 0.000 1.031 974 A HN 0.661 nan 8.150 nan 0.000 0.494 975 V N -0.214 119.562 119.914 -0.229 0.000 3.605 975 V HA 0.469 4.579 4.120 -0.018 0.000 0.284 975 V C 0.502 176.517 176.094 -0.132 0.000 1.386 975 V CA 0.763 62.962 62.300 -0.168 0.000 1.053 975 V CB -0.400 31.236 31.823 -0.312 0.000 0.857 975 V HN 0.844 nan 8.190 nan 0.000 0.436 976 S N -0.819 114.767 115.700 -0.190 0.000 2.542 976 S HA 0.737 5.196 4.470 -0.018 0.000 0.276 976 S C -2.072 172.425 174.600 -0.172 0.000 1.148 976 S CA -0.376 57.835 58.200 0.018 0.000 0.886 976 S CB 1.611 64.966 63.200 0.259 0.000 1.109 976 S HN 0.321 nan 8.310 nan 0.000 0.458 977 Y N 1.916 122.166 120.300 -0.084 0.000 2.350 977 Y HA 0.650 5.190 4.550 -0.017 0.000 0.338 977 Y C 0.648 176.182 175.900 -0.610 0.000 0.961 977 Y CA -0.528 57.411 58.100 -0.268 0.000 1.100 977 Y CB 1.769 40.125 38.460 -0.173 0.000 1.179 977 Y HN 0.866 nan 8.280 nan 0.000 0.454 978 A N 2.259 124.441 122.820 -1.063 0.000 2.531 978 A HA 0.356 4.666 4.320 -0.018 0.000 0.236 978 A C 0.089 177.356 177.584 -0.528 0.000 1.062 978 A CA 0.200 51.441 52.037 -1.328 0.000 0.760 978 A CB -0.086 17.862 19.000 -1.754 0.000 0.995 978 A HN 0.689 nan 8.150 nan 0.000 0.501 979 T N 1.832 116.171 114.554 -0.358 0.000 2.797 979 T HA 0.323 4.662 4.350 -0.018 0.000 0.279 979 T C -0.577 174.039 174.700 -0.140 0.000 0.991 979 T CA -0.206 61.788 62.100 -0.177 0.000 0.979 979 T CB 0.996 69.808 68.868 -0.094 0.000 0.943 979 T HN 0.677 nan 8.240 nan 0.000 0.444 980 D N 2.303 122.645 120.400 -0.097 0.000 2.344 980 D HA 0.118 4.747 4.640 -0.018 0.000 0.253 980 D C 0.359 176.643 176.300 -0.026 0.000 1.255 980 D CA -0.386 53.584 54.000 -0.051 0.000 0.894 980 D CB 0.741 41.529 40.800 -0.021 0.000 1.067 980 D HN 0.342 nan 8.370 nan 0.000 0.492 981 D N 2.823 123.214 120.400 -0.015 0.000 2.355 981 D HA 0.144 4.773 4.640 -0.018 0.000 0.218 981 D C 1.530 177.829 176.300 -0.000 0.000 1.004 981 D CA 0.780 54.778 54.000 -0.004 0.000 0.880 981 D CB 0.580 41.382 40.800 0.003 0.000 0.911 981 D HN 0.655 nan 8.370 nan 0.000 0.528 982 G N 0.923 109.723 108.800 -0.000 0.000 2.698 982 G HA2 -0.239 3.711 3.960 -0.018 0.000 0.200 982 G HA3 -0.239 3.711 3.960 -0.018 0.000 0.200 982 G C 0.728 175.626 174.900 -0.002 0.000 2.083 982 G CA -0.228 44.875 45.100 0.005 0.000 1.629 982 G HN 0.289 nan 8.290 nan 0.000 0.565 983 Q N 0.633 120.428 119.800 -0.009 0.000 2.219 983 Q HA 0.345 4.675 4.340 -0.018 0.000 0.209 983 Q C 0.129 176.121 176.000 -0.015 0.000 0.854 983 Q CA 0.161 55.950 55.803 -0.024 0.000 0.960 983 Q CB 0.674 29.393 28.738 -0.033 0.000 1.116 983 Q HN 0.399 nan 8.270 nan 0.000 0.500 984 N N -0.077 118.623 118.700 0.001 0.000 2.277 984 N HA 0.385 5.115 4.740 -0.018 0.000 0.286 984 N C -1.929 173.606 175.510 0.041 0.000 1.140 984 N CA -0.495 52.570 53.050 0.024 0.000 0.799 984 N CB 1.441 39.942 38.487 0.023 0.000 1.596 984 N HN -0.088 nan 8.380 nan 0.000 0.473 985 L N 1.944 123.232 121.223 0.108 0.000 2.294 985 L HA 0.573 4.903 4.340 -0.018 0.000 0.283 985 L C -0.366 176.713 176.870 0.349 0.000 1.015 985 L CA -0.610 54.305 54.840 0.126 0.000 0.831 985 L CB 1.383 43.507 42.059 0.109 0.000 1.217 985 L HN 0.627 nan 8.230 nan 0.000 0.420 986 S N 1.220 117.026 115.700 0.177 0.000 2.566 986 S HA 1.012 5.471 4.470 -0.018 0.000 0.298 986 S C -0.194 174.559 174.600 0.255 0.000 1.083 986 S CA -0.530 57.846 58.200 0.294 0.000 0.978 986 S CB 2.509 65.787 63.200 0.130 0.000 1.073 986 S HN 0.764 nan 8.310 nan 0.000 0.491 987 G N 0.661 109.735 108.800 0.456 0.000 2.495 987 G HA2 0.615 4.565 3.960 -0.018 0.000 0.294 987 G HA3 0.615 4.565 3.960 -0.018 0.000 0.294 987 G C -2.122 172.986 174.900 0.347 0.000 1.397 987 G CA -0.838 44.482 45.100 0.366 0.000 0.790 987 G HN 0.722 nan 8.290 nan 0.000 0.486 988 K N -0.836 119.742 120.400 0.296 0.000 2.532 988 K HA 0.704 5.013 4.320 -0.018 0.000 0.265 988 K C -1.703 175.086 176.600 0.314 0.000 0.948 988 K CA -0.794 55.598 56.287 0.174 0.000 0.842 988 K CB 2.739 35.293 32.500 0.089 0.000 1.392 988 K HN 0.778 nan 8.250 nan 0.000 0.436 989 F N -0.906 119.069 119.950 0.041 0.000 2.773 989 F HA 0.529 5.047 4.527 -0.015 0.000 0.314 989 F C -1.683 174.120 175.800 0.005 0.000 1.160 989 F CA -1.214 56.808 58.000 0.036 0.000 0.920 989 F CB 1.068 40.098 39.000 0.050 0.000 1.323 989 F HN 0.208 nan 8.300 nan 0.000 0.457 990 K N 1.952 122.394 120.400 0.069 0.000 2.265 990 K HA 0.791 5.101 4.320 -0.018 0.000 0.267 990 K C -1.021 175.671 176.600 0.155 0.000 0.994 990 K CA -0.432 55.847 56.287 -0.013 0.000 0.860 990 K CB 1.597 34.124 32.500 0.045 0.000 1.099 990 K HN 1.013 nan 8.250 nan 0.000 0.448 991 A N 4.381 127.228 122.820 0.045 0.000 2.310 991 A HA 0.186 4.495 4.320 -0.018 0.000 0.300 991 A C -0.020 177.674 177.584 0.183 0.000 1.269 991 A CA -0.387 51.794 52.037 0.240 0.000 0.909 991 A CB 0.083 19.195 19.000 0.187 0.000 1.144 991 A HN 0.949 nan 8.150 nan 0.000 0.540 992 D N 1.487 122.010 120.400 0.205 0.000 2.347 992 D HA 0.017 4.647 4.640 -0.018 0.000 0.213 992 D C 0.368 176.743 176.300 0.126 0.000 0.985 992 D CA 1.079 55.160 54.000 0.135 0.000 0.879 992 D CB 0.368 41.239 40.800 0.119 0.000 0.919 992 D HN 0.825 nan 8.370 nan 0.000 0.526 993 K N 0.092 120.592 120.400 0.166 0.000 2.536 993 K HA 0.552 4.862 4.320 -0.018 0.000 0.269 993 K C -3.190 173.510 176.600 0.166 0.000 0.965 993 K CA -1.735 54.632 56.287 0.133 0.000 0.860 993 K CB 1.247 33.804 32.500 0.094 0.000 1.423 993 K HN -0.378 nan 8.250 nan 0.000 0.438 994 P HA 0.282 nan 4.420 nan 0.000 0.268 994 P C -0.492 176.859 177.300 0.084 0.000 1.204 994 P CA 0.106 63.279 63.100 0.121 0.000 0.768 994 P CB 0.937 32.683 31.700 0.076 0.000 0.842 995 G N 1.151 110.006 108.800 0.092 0.000 2.349 995 G HA2 0.404 4.353 3.960 -0.018 0.000 0.294 995 G HA3 0.404 4.353 3.960 -0.018 0.000 0.294 995 G C -1.790 173.058 174.900 -0.086 0.000 1.380 995 G CA -0.906 44.160 45.100 -0.056 0.000 0.811 995 G HN 0.560 nan 8.290 nan 0.000 0.519 996 R N -0.667 119.689 120.500 -0.240 0.000 2.428 996 R HA 0.703 5.032 4.340 -0.018 0.000 0.294 996 R C -1.311 174.634 176.300 -0.592 0.000 1.000 996 R CA -0.523 55.389 56.100 -0.314 0.000 0.960 996 R CB 0.779 30.870 30.300 -0.348 0.000 1.076 996 R HN 0.516 nan 8.270 nan 0.000 0.475 997 Y N 2.181 122.041 120.300 -0.733 0.000 2.536 997 Y HA 0.392 4.932 4.550 -0.016 0.000 0.347 997 Y C -1.069 174.293 175.900 -0.896 0.000 1.000 997 Y CA -0.599 57.046 58.100 -0.758 0.000 1.051 997 Y CB 1.893 39.796 38.460 -0.929 0.000 1.259 997 Y HN 0.465 nan 8.280 nan 0.000 0.468 998 Y N 2.299 122.623 120.300 0.039 0.000 2.376 998 Y HA 0.559 5.100 4.550 -0.015 0.000 0.340 998 Y C -0.449 175.656 175.900 0.341 0.000 0.965 998 Y CA -0.961 57.271 58.100 0.220 0.000 1.078 998 Y CB 1.321 39.929 38.460 0.247 0.000 1.193 998 Y HN 0.316 nan 8.280 nan 0.000 0.452 999 I N 3.487 124.369 120.570 0.520 0.000 2.315 999 I HA 0.167 4.326 4.170 -0.018 0.000 0.291 999 I C -0.116 176.317 176.117 0.526 0.000 1.006 999 I CA -0.366 61.197 61.300 0.439 0.000 1.265 999 I CB 0.732 38.887 38.000 0.258 0.000 1.387 999 I HN 0.650 nan 8.210 nan 0.000 0.475 1000 H N 7.200 126.488 119.070 0.362 0.000 2.690 1000 H HA 0.359 4.904 4.556 -0.018 0.000 0.289 1000 H C -1.316 174.138 175.328 0.210 0.000 1.089 1000 H CA -1.034 55.066 56.048 0.087 0.000 1.299 1000 H CB 1.210 31.101 29.762 0.216 0.000 1.405 1000 H HN 0.392 nan 8.280 nan 0.000 0.463 1001 L N 7.810 129.116 121.223 0.138 0.000 2.295 1001 L HA 0.303 4.632 4.340 -0.018 0.000 0.285 1001 L C -1.529 175.338 176.870 -0.005 0.000 1.035 1001 L CA -0.500 54.357 54.840 0.028 0.000 0.806 1001 L CB 0.374 42.418 42.059 -0.025 0.000 1.214 1001 L HN 0.658 nan 8.230 nan 0.000 0.426 1002 Y N 2.756 122.938 120.300 -0.196 0.000 2.638 1002 Y HA 0.661 5.200 4.550 -0.017 0.000 0.335 1002 Y C -1.221 174.642 175.900 -0.062 0.000 1.155 1002 Y CA -1.512 56.516 58.100 -0.121 0.000 1.046 1002 Y CB 1.394 39.756 38.460 -0.163 0.000 1.303 1002 Y HN 0.616 nan 8.280 nan 0.000 0.460 1003 M N 3.592 123.209 119.600 0.028 0.000 2.243 1003 M HA 0.393 4.863 4.480 -0.018 0.000 0.324 1003 M C -1.187 175.152 176.300 0.064 0.000 1.031 1003 M CA -0.845 54.370 55.300 -0.141 0.000 0.949 1003 M CB 1.029 33.575 32.600 -0.089 0.000 1.615 1003 M HN 0.829 nan 8.290 nan 0.000 0.430 1004 F N 1.660 121.658 119.950 0.080 0.000 2.714 1004 F HA 0.480 4.996 4.527 -0.018 0.000 0.294 1004 F C 0.061 175.917 175.800 0.093 0.000 1.120 1004 F CA -0.537 57.553 58.000 0.150 0.000 1.398 1004 F CB 0.052 39.152 39.000 0.165 0.000 1.120 1004 F HN 0.542 nan 8.300 nan 0.000 0.589 1005 N N 0.182 118.797 118.700 -0.141 0.000 2.578 1005 N HA 0.512 5.241 4.740 -0.018 0.000 0.282 1005 N C -0.730 174.724 175.510 -0.094 0.000 1.119 1005 N CA 0.363 53.411 53.050 -0.004 0.000 0.948 1005 N CB 1.635 40.208 38.487 0.142 0.000 1.546 1005 N HN 0.625 nan 8.380 nan 0.000 0.525 1006 G N 0.444 109.237 108.800 -0.012 0.000 2.350 1006 G HA2 0.247 4.196 3.960 -0.018 0.000 0.304 1006 G HA3 0.247 4.196 3.960 -0.018 0.000 0.304 1006 G C -0.445 174.487 174.900 0.053 0.000 1.421 1006 G CA 0.146 45.250 45.100 0.006 0.000 0.934 1006 G HN 0.580 nan 8.290 nan 0.000 0.632 1007 S N -1.550 114.207 115.700 0.094 0.000 2.641 1007 S HA 0.437 4.896 4.470 -0.018 0.000 0.239 1007 S C 0.128 174.864 174.600 0.227 0.000 1.081 1007 S CA 0.978 59.259 58.200 0.135 0.000 0.904 1007 S CB 0.172 63.444 63.200 0.120 0.000 0.803 1007 S HN 1.420 nan 8.310 nan 0.000 0.510 1008 Y N 0.924 121.254 120.300 0.049 0.000 2.348 1008 Y HA 0.599 5.139 4.550 -0.017 0.000 0.321 1008 Y C -1.352 174.578 175.900 0.051 0.000 1.163 1008 Y CA -0.874 57.257 58.100 0.052 0.000 1.070 1008 Y CB 1.729 40.217 38.460 0.048 0.000 1.250 1008 Y HN 0.232 nan 8.280 nan 0.000 0.425 1009 M N 10.374 129.837 119.600 -0.228 0.000 1.980 1009 M HA 0.533 5.002 4.480 -0.018 0.000 0.282 1009 M C -2.998 173.197 176.300 -0.175 0.000 0.878 1009 M CA -2.407 52.818 55.300 -0.124 0.000 0.900 1009 M CB 1.132 33.711 32.600 -0.035 0.000 1.577 1009 M HN 0.213 nan 8.290 nan 0.000 0.396 1010 P HA 0.373 nan 4.420 nan 0.000 0.272 1010 P C -1.765 175.481 177.300 -0.089 0.000 1.223 1010 P CA 0.199 63.146 63.100 -0.255 0.000 0.784 1010 P CB 0.239 31.819 31.700 -0.200 0.000 0.923 1011 Y N -1.540 118.693 120.300 -0.112 0.000 2.638 1011 Y HA 0.697 5.235 4.550 -0.020 0.000 0.335 1011 Y C -1.010 174.828 175.900 -0.104 0.000 1.155 1011 Y CA -1.471 56.568 58.100 -0.102 0.000 1.046 1011 Y CB 1.476 39.879 38.460 -0.095 0.000 1.303 1011 Y HN 0.323 nan 8.280 nan 0.000 0.460 1012 R N 2.778 123.340 120.500 0.103 0.000 2.502 1012 R HA 0.628 4.957 4.340 -0.018 0.000 0.300 1012 R C -1.873 174.432 176.300 0.007 0.000 0.984 1012 R CA -0.655 55.452 56.100 0.011 0.000 0.882 1012 R CB 1.243 31.514 30.300 -0.048 0.000 1.180 1012 R HN 0.923 nan 8.270 nan 0.000 0.444 1013 I N 4.675 125.207 120.570 -0.063 0.000 2.325 1013 I HA 0.202 4.361 4.170 -0.018 0.000 0.291 1013 I C -0.209 175.794 176.117 -0.190 0.000 1.019 1013 I CA -0.610 60.571 61.300 -0.199 0.000 1.302 1013 I CB 1.092 38.857 38.000 -0.391 0.000 1.401 1013 I HN 0.455 nan 8.210 nan 0.000 0.485 1014 N N 7.916 126.506 118.700 -0.183 0.000 2.372 1014 N HA 0.546 5.275 4.740 -0.018 0.000 0.291 1014 N C -0.936 174.436 175.510 -0.230 0.000 1.024 1014 N CA -0.452 52.494 53.050 -0.174 0.000 0.873 1014 N CB 3.130 41.545 38.487 -0.120 0.000 1.206 1014 N HN 0.516 nan 8.380 nan 0.000 0.486 1015 I N 0.765 121.184 120.570 -0.251 0.000 2.509 1015 I HA 0.298 4.457 4.170 -0.018 0.000 0.293 1015 I C -0.606 175.361 176.117 -0.249 0.000 1.020 1015 I CA -0.484 60.623 61.300 -0.322 0.000 1.088 1015 I CB 1.774 39.483 38.000 -0.484 0.000 1.267 1015 I HN 0.394 nan 8.210 nan 0.000 0.430 1016 E N 4.126 124.181 120.200 -0.242 0.000 2.336 1016 E HA 0.757 5.096 4.350 -0.018 0.000 0.267 1016 E C -0.320 176.151 176.600 -0.214 0.000 0.906 1016 E CA -0.462 55.825 56.400 -0.188 0.000 0.781 1016 E CB 2.140 31.757 29.700 -0.139 0.000 1.261 1016 E HN 0.926 nan 8.360 nan 0.000 0.436 1017 G N 0.883 109.582 108.800 -0.167 0.000 2.472 1017 G HA2 -0.229 3.720 3.960 -0.018 0.000 0.205 1017 G HA3 -0.229 3.720 3.960 -0.018 0.000 0.205 1017 G C -0.441 174.375 174.900 -0.141 0.000 1.270 1017 G CA -0.244 44.758 45.100 -0.164 0.000 0.974 1017 G HN 0.428 nan 8.290 nan 0.000 0.542 1018 S N 0.131 115.751 115.700 -0.133 0.000 4.087 1018 S HA 0.542 5.002 4.470 -0.018 0.000 0.213 1018 S C -0.147 174.435 174.600 -0.031 0.000 1.415 1018 S CA 0.131 58.290 58.200 -0.068 0.000 0.893 1018 S CB -0.745 62.425 63.200 -0.050 0.000 1.529 1018 S HN 1.304 nan 8.310 nan 0.000 0.457 1019 V N 2.794 122.687 119.914 -0.035 0.000 2.709 1019 V HA 0.903 5.012 4.120 -0.018 0.000 0.308 1019 V C 0.353 176.469 176.094 0.035 0.000 1.062 1019 V CA 0.066 62.380 62.300 0.023 0.000 0.901 1019 V CB 1.311 33.071 31.823 -0.104 0.000 1.003 1019 V HN 0.917 nan 8.190 nan 0.000 0.425 1020 G N 3.715 112.570 108.800 0.092 0.000 2.674 1020 G HA2 -0.011 3.938 3.960 -0.018 0.000 0.686 1020 G HA3 -0.011 3.938 3.960 -0.018 0.000 0.686 1020 G C -1.101 173.836 174.900 0.062 0.000 1.195 1020 G CA -0.649 44.497 45.100 0.077 0.000 0.776 1020 G HN 0.766 nan 8.290 nan 0.000 0.654 1021 R N 0.000 120.537 120.500 0.062 0.000 2.786 1021 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 1021 R CA 0.000 56.128 56.100 0.046 0.000 0.921 1021 R CB 0.000 30.330 30.300 0.051 0.000 0.687 1021 R HN 0.000 nan 8.270 nan 0.000 0.535