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_C DATA FIRST_RESID 901 DATA SEQUENCE QVYPIGTEKE PNNSKETASG PIVPGIPVSG TIENTSDQDY FYFDVITPGE DATA SEQUENCE VKIDINKLGY GGATWVVYDE NNNAVSYATD DGQNLSGKFK ADKPGRYYIH DATA SEQUENCE LYMFNGSYMP YRINIEGSVG R 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 901 Q HA 0.000 nan 4.340 nan 0.000 0.214 901 Q C 0.000 175.775 176.000 -0.375 0.000 1.003 901 Q CA 0.000 55.669 55.803 -0.224 0.000 1.022 901 Q CB 0.000 28.692 28.738 -0.077 0.000 1.108 902 V N 0.988 120.675 119.914 -0.378 0.000 2.498 902 V HA 0.622 4.755 4.120 0.021 0.000 0.279 902 V C -1.033 174.770 176.094 -0.484 0.000 1.048 902 V CA -0.302 61.824 62.300 -0.290 0.000 0.967 902 V CB 0.409 32.194 31.823 -0.062 0.000 0.988 902 V HN 0.277 nan 8.190 nan 0.000 0.473 903 Y N 3.365 123.693 120.300 0.046 0.000 2.587 903 Y HA 0.688 5.249 4.550 0.018 0.000 0.337 903 Y C -2.076 173.838 175.900 0.024 0.000 1.065 903 Y CA -2.655 55.465 58.100 0.033 0.000 1.126 903 Y CB 1.293 39.768 38.460 0.024 0.000 1.279 903 Y HN 0.494 nan 8.280 nan 0.000 0.489 904 P HA 0.009 nan 4.420 nan 0.000 0.264 904 P C -0.553 176.798 177.300 0.085 0.000 1.179 904 P CA 0.245 63.402 63.100 0.095 0.000 0.763 904 P CB 0.277 32.023 31.700 0.077 0.000 0.806 905 I N -1.063 119.537 120.570 0.050 0.000 2.664 905 I HA 0.639 4.822 4.170 0.021 0.000 0.308 905 I C 0.965 177.108 176.117 0.043 0.000 0.984 905 I CA -0.432 60.905 61.300 0.061 0.000 1.213 905 I CB 1.850 39.898 38.000 0.079 0.000 1.379 905 I HN 0.362 nan 8.210 nan 0.000 0.501 906 G N 2.042 110.868 108.800 0.043 0.000 3.062 906 G HA2 0.236 4.209 3.960 0.021 0.000 0.228 906 G HA3 0.236 4.209 3.960 0.021 0.000 0.228 906 G C 0.260 175.177 174.900 0.029 0.000 1.094 906 G CA 0.208 45.321 45.100 0.022 0.000 0.782 906 G HN 0.671 nan 8.290 nan 0.000 0.541 907 T N 0.495 115.088 114.554 0.064 0.000 2.916 907 T HA 0.424 4.787 4.350 0.021 0.000 0.305 907 T C -0.569 174.228 174.700 0.162 0.000 1.119 907 T CA -0.630 61.514 62.100 0.074 0.000 1.008 907 T CB 1.706 70.599 68.868 0.041 0.000 1.129 907 T HN 0.376 nan 8.240 nan 0.000 0.480 908 E N 2.026 122.370 120.200 0.240 0.000 2.422 908 E HA 0.277 4.640 4.350 0.021 0.000 0.260 908 E C -0.573 176.096 176.600 0.114 0.000 1.108 908 E CA -0.541 56.023 56.400 0.273 0.000 0.943 908 E CB 0.505 30.393 29.700 0.314 0.000 0.961 908 E HN 0.317 nan 8.360 nan 0.000 0.443 909 K N 1.914 122.350 120.400 0.061 0.000 2.535 909 K HA 0.163 4.496 4.320 0.021 0.000 0.253 909 K C -1.062 175.555 176.600 0.027 0.000 0.953 909 K CA -0.443 55.873 56.287 0.047 0.000 0.863 909 K CB 1.287 33.819 32.500 0.054 0.000 1.111 909 K HN 0.428 nan 8.250 nan 0.000 0.431 910 E N 4.122 124.343 120.200 0.036 0.000 2.373 910 E HA 0.208 4.571 4.350 0.021 0.000 0.263 910 E C -2.010 174.609 176.600 0.032 0.000 1.073 910 E CA -1.697 54.724 56.400 0.035 0.000 0.894 910 E CB 0.451 30.180 29.700 0.047 0.000 1.008 910 E HN 0.583 nan 8.360 nan 0.000 0.420 911 P HA 0.112 nan 4.420 nan 0.000 0.276 911 P C -0.304 177.009 177.300 0.023 0.000 1.230 911 P CA -0.255 62.863 63.100 0.029 0.000 0.776 911 P CB 0.399 32.112 31.700 0.022 0.000 0.888 912 N N 0.988 119.706 118.700 0.030 0.000 2.536 912 N HA 0.028 4.781 4.740 0.021 0.000 0.286 912 N C -0.284 175.298 175.510 0.120 0.000 1.577 912 N CA -0.447 52.618 53.050 0.025 0.000 0.883 912 N CB -0.775 37.669 38.487 -0.073 0.000 1.390 912 N HN 0.074 nan 8.380 nan 0.000 0.491 913 N N 0.409 119.174 118.700 0.109 0.000 2.362 913 N HA 0.031 4.783 4.740 0.021 0.000 0.204 913 N C -0.321 175.249 175.510 0.100 0.000 1.166 913 N CA 0.157 53.329 53.050 0.203 0.000 0.831 913 N CB 0.390 38.956 38.487 0.132 0.000 1.008 913 N HN 0.576 nan 8.380 nan 0.000 0.472 914 S N -1.738 113.834 115.700 -0.213 0.000 2.638 914 S HA 0.410 4.893 4.470 0.021 0.000 0.274 914 S C 0.659 174.625 174.600 -1.058 0.000 1.157 914 S CA -0.841 56.884 58.200 -0.790 0.000 0.826 914 S CB 2.322 65.274 63.200 -0.413 0.000 1.139 914 S HN -0.172 nan 8.310 nan 0.000 0.474 915 K N 0.430 120.103 120.400 -1.212 0.000 2.103 915 K HA -0.115 4.218 4.320 0.021 0.000 0.207 915 K C 1.324 177.671 176.600 -0.422 0.000 1.048 915 K CA 1.913 57.735 56.287 -0.776 0.000 0.930 915 K CB -0.296 31.659 32.500 -0.907 0.000 0.716 915 K HN 0.624 nan 8.250 nan 0.000 0.444 916 E N -0.293 119.681 120.200 -0.376 0.000 2.268 916 E HA -0.105 4.258 4.350 0.021 0.000 0.195 916 E C 1.361 177.888 176.600 -0.121 0.000 0.995 916 E CA 1.383 57.653 56.400 -0.218 0.000 0.836 916 E CB -0.071 29.509 29.700 -0.200 0.000 0.763 916 E HN 0.385 nan 8.360 nan 0.000 0.491 917 T N -2.381 112.101 114.554 -0.119 0.000 3.214 917 T HA 0.554 4.917 4.350 0.021 0.000 0.264 917 T C 0.600 175.327 174.700 0.045 0.000 1.012 917 T CA -0.169 61.913 62.100 -0.030 0.000 0.901 917 T CB 0.162 69.007 68.868 -0.040 0.000 1.070 917 T HN 0.106 nan 8.240 nan 0.000 0.561 918 A N 1.660 124.551 122.820 0.119 0.000 2.520 918 A HA 0.509 4.842 4.320 0.021 0.000 0.245 918 A C 0.657 178.396 177.584 0.257 0.000 1.072 918 A CA -0.400 51.785 52.037 0.246 0.000 0.761 918 A CB -0.059 19.248 19.000 0.511 0.000 1.004 918 A HN 0.497 nan 8.150 nan 0.000 0.499 919 S N 1.220 116.936 115.700 0.027 0.000 2.533 919 S HA 0.565 5.048 4.470 0.021 0.000 0.282 919 S C 0.712 175.328 174.600 0.026 0.000 1.304 919 S CA 0.311 58.528 58.200 0.028 0.000 1.063 919 S CB 0.770 63.914 63.200 -0.094 0.000 0.881 919 S HN 1.559 nan 8.310 nan 0.000 0.493 920 G N 2.754 111.475 108.800 -0.132 0.000 2.341 920 G HA2 0.495 4.468 3.960 0.021 0.000 0.299 920 G HA3 0.495 4.468 3.960 0.021 0.000 0.299 920 G C -3.506 171.184 174.900 -0.349 0.000 1.274 920 G CA -0.838 43.946 45.100 -0.527 0.000 0.853 920 G HN 0.468 nan 8.290 nan 0.000 0.493 921 P HA 0.505 nan 4.420 nan 0.000 0.282 921 P C -0.378 176.823 177.300 -0.165 0.000 1.249 921 P CA -0.292 62.538 63.100 -0.451 0.000 0.806 921 P CB 1.538 33.176 31.700 -0.103 0.000 0.984 922 I N 2.277 122.784 120.570 -0.104 0.000 2.428 922 I HA 0.290 4.473 4.170 0.021 0.000 0.289 922 I C 0.765 176.858 176.117 -0.039 0.000 1.019 922 I CA -0.706 60.566 61.300 -0.046 0.000 1.351 922 I CB 1.420 39.384 38.000 -0.060 0.000 1.412 922 I HN 0.184 nan 8.210 nan 0.000 0.513 923 V N 3.951 123.832 119.914 -0.055 0.000 3.040 923 V HA 0.654 4.787 4.120 0.021 0.000 0.312 923 V C -2.838 173.202 176.094 -0.090 0.000 1.115 923 V CA -2.615 59.652 62.300 -0.055 0.000 0.998 923 V CB 1.667 33.484 31.823 -0.009 0.000 1.042 923 V HN 0.452 nan 8.190 nan 0.000 0.433 924 P HA 0.410 nan 4.420 nan 0.000 0.268 924 P C 0.937 178.191 177.300 -0.075 0.000 1.205 924 P CA 1.682 64.717 63.100 -0.109 0.000 0.771 924 P CB 0.981 32.619 31.700 -0.103 0.000 0.858 925 G N 1.978 110.732 108.800 -0.075 0.000 2.184 925 G HA2 -0.249 3.724 3.960 0.021 0.000 0.264 925 G HA3 -0.249 3.724 3.960 0.021 0.000 0.264 925 G C 0.067 174.939 174.900 -0.046 0.000 0.975 925 G CA -0.162 44.905 45.100 -0.055 0.000 0.642 925 G HN 0.511 nan 8.290 nan 0.000 0.536 926 I N 2.639 123.178 120.570 -0.052 0.000 2.464 926 I HA 0.289 4.472 4.170 0.021 0.000 0.277 926 I C -2.070 174.012 176.117 -0.058 0.000 1.040 926 I CA -2.229 59.045 61.300 -0.043 0.000 1.153 926 I CB 1.786 39.770 38.000 -0.026 0.000 1.274 926 I HN -0.129 nan 8.210 nan 0.000 0.469 927 P HA 0.144 nan 4.420 nan 0.000 0.270 927 P C -0.648 176.616 177.300 -0.061 0.000 1.223 927 P CA -0.139 62.919 63.100 -0.069 0.000 0.785 927 P CB 1.116 32.782 31.700 -0.056 0.000 0.923 928 V N 0.999 120.866 119.914 -0.077 0.000 2.483 928 V HA 0.280 4.413 4.120 0.021 0.000 0.297 928 V C 0.364 176.423 176.094 -0.058 0.000 1.027 928 V CA -0.490 61.776 62.300 -0.056 0.000 0.855 928 V CB 1.601 33.374 31.823 -0.084 0.000 0.995 928 V HN 0.509 nan 8.190 nan 0.000 0.424 929 S N 2.453 118.113 115.700 -0.066 0.000 2.586 929 S HA 0.884 5.367 4.470 0.021 0.000 0.274 929 S C 0.366 174.807 174.600 -0.265 0.000 1.281 929 S CA 0.423 58.522 58.200 -0.170 0.000 1.035 929 S CB 1.335 64.467 63.200 -0.113 0.000 0.962 929 S HN 1.246 nan 8.310 nan 0.000 0.512 930 G N 1.328 109.664 108.800 -0.773 0.000 2.489 930 G HA2 0.567 4.540 3.960 0.021 0.000 0.305 930 G HA3 0.567 4.540 3.960 0.021 0.000 0.305 930 G C -1.612 172.645 174.900 -1.072 0.000 1.311 930 G CA -0.509 44.155 45.100 -0.727 0.000 0.813 930 G HN 0.656 nan 8.290 nan 0.000 0.480 931 T N 0.489 114.770 114.554 -0.454 0.000 2.952 931 T HA 0.477 4.840 4.350 0.021 0.000 0.305 931 T C -0.409 174.361 174.700 0.118 0.000 1.064 931 T CA -0.323 61.630 62.100 -0.245 0.000 1.008 931 T CB 1.456 70.116 68.868 -0.348 0.000 1.078 931 T HN 0.505 nan 8.240 nan 0.000 0.459 932 I N 3.471 124.137 120.570 0.160 0.000 2.308 932 I HA 0.165 4.348 4.170 0.021 0.000 0.293 932 I C 1.483 177.584 176.117 -0.027 0.000 1.078 932 I CA -0.436 60.925 61.300 0.101 0.000 1.292 932 I CB 0.753 38.798 38.000 0.074 0.000 1.423 932 I HN 0.681 nan 8.210 nan 0.000 0.493 933 E N 5.051 125.271 120.200 0.032 0.000 2.150 933 E HA -0.116 4.247 4.350 0.021 0.000 0.193 933 E C -0.047 176.659 176.600 0.176 0.000 0.985 933 E CA 0.976 57.439 56.400 0.104 0.000 0.814 933 E CB -0.129 29.661 29.700 0.150 0.000 0.752 933 E HN 0.856 nan 8.360 nan 0.000 0.466 934 N N -2.178 116.596 118.700 0.123 0.000 3.261 934 N HA -0.030 4.723 4.740 0.021 0.000 0.248 934 N C 0.439 176.008 175.510 0.098 0.000 1.498 934 N CA 0.134 53.254 53.050 0.117 0.000 0.884 934 N CB 0.203 38.760 38.487 0.117 0.000 1.428 934 N HN -0.191 nan 8.380 nan 0.000 0.517 935 T N -3.215 111.396 114.554 0.094 0.000 2.897 935 T HA -0.113 4.250 4.350 0.021 0.000 0.271 935 T C 1.114 175.889 174.700 0.124 0.000 1.084 935 T CA 1.662 63.828 62.100 0.109 0.000 1.123 935 T CB -0.684 68.250 68.868 0.109 0.000 0.865 935 T HN 0.412 nan 8.240 nan 0.000 0.496 936 S N 1.145 116.911 115.700 0.109 0.000 2.527 936 S HA 0.080 4.563 4.470 0.021 0.000 0.222 936 S C 0.589 175.259 174.600 0.118 0.000 0.985 936 S CA 0.042 58.305 58.200 0.105 0.000 0.921 936 S CB -0.297 62.954 63.200 0.086 0.000 0.772 936 S HN 0.578 nan 8.310 nan 0.000 0.529 937 D N 2.967 123.442 120.400 0.124 0.000 2.352 937 D HA 0.107 4.759 4.640 0.021 0.000 0.245 937 D C -0.325 176.074 176.300 0.165 0.000 1.224 937 D CA -0.064 54.016 54.000 0.134 0.000 0.879 937 D CB 0.303 41.177 40.800 0.123 0.000 1.057 937 D HN 0.024 nan 8.370 nan 0.000 0.491 938 Q N 2.697 122.614 119.800 0.194 0.000 2.267 938 Q HA 0.281 4.634 4.340 0.021 0.000 0.255 938 Q C -0.781 175.345 176.000 0.209 0.000 0.923 938 Q CA -0.193 55.758 55.803 0.247 0.000 0.925 938 Q CB 1.323 30.282 28.738 0.367 0.000 1.195 938 Q HN 0.407 nan 8.270 nan 0.000 0.417 939 D N 2.733 123.212 120.400 0.132 0.000 2.453 939 D HA 0.262 4.915 4.640 0.021 0.000 0.238 939 D C -0.838 175.467 176.300 0.008 0.000 1.088 939 D CA -0.208 53.843 54.000 0.086 0.000 0.854 939 D CB 0.453 41.382 40.800 0.215 0.000 1.076 939 D HN 0.291 nan 8.370 nan 0.000 0.533 940 Y N 1.342 121.621 120.300 -0.035 0.000 2.342 940 Y HA 0.518 5.081 4.550 0.020 0.000 0.334 940 Y C -0.049 175.698 175.900 -0.254 0.000 1.067 940 Y CA -0.640 57.498 58.100 0.064 0.000 1.128 940 Y CB 1.120 39.636 38.460 0.093 0.000 1.200 940 Y HN 0.180 nan 8.280 nan 0.000 0.464 941 F N 2.058 122.248 119.950 0.399 0.000 2.577 941 F HA 0.520 5.058 4.527 0.019 0.000 0.318 941 F C -0.716 175.306 175.800 0.370 0.000 1.065 941 F CA -1.362 56.812 58.000 0.290 0.000 0.929 941 F CB 1.664 40.763 39.000 0.164 0.000 1.237 941 F HN 0.424 nan 8.300 nan 0.000 0.468 942 Y N 0.813 121.332 120.300 0.364 0.000 2.576 942 Y HA 0.860 5.418 4.550 0.014 0.000 0.346 942 Y C -1.619 174.403 175.900 0.203 0.000 1.018 942 Y CA -2.230 55.928 58.100 0.097 0.000 1.050 942 Y CB 1.849 40.203 38.460 -0.178 0.000 1.280 942 Y HN 0.519 nan 8.280 nan 0.000 0.474 943 F N -0.585 119.451 119.950 0.143 0.000 2.631 943 F HA 0.628 5.165 4.527 0.016 0.000 0.308 943 F C -1.842 174.077 175.800 0.198 0.000 1.097 943 F CA -1.222 56.836 58.000 0.097 0.000 0.952 943 F CB 1.686 40.705 39.000 0.030 0.000 1.307 943 F HN 0.376 nan 8.300 nan 0.000 0.450 944 D N 2.212 122.799 120.400 0.313 0.000 2.303 944 D HA 0.388 5.041 4.640 0.021 0.000 0.236 944 D C -0.686 175.787 176.300 0.289 0.000 1.068 944 D CA -0.239 53.891 54.000 0.216 0.000 0.830 944 D CB 2.634 43.533 40.800 0.165 0.000 1.109 944 D HN 0.422 nan 8.370 nan 0.000 0.496 945 V N 4.360 124.457 119.914 0.305 0.000 2.432 945 V HA 0.022 4.155 4.120 0.021 0.000 0.271 945 V C 1.407 177.602 176.094 0.170 0.000 1.046 945 V CA -0.343 62.115 62.300 0.264 0.000 0.945 945 V CB 1.230 33.228 31.823 0.292 0.000 0.992 945 V HN 0.443 nan 8.190 nan 0.000 0.471 946 I N 3.720 124.359 120.570 0.115 0.000 2.400 946 I HA 0.047 4.229 4.170 0.021 0.000 0.248 946 I C 1.184 177.340 176.117 0.065 0.000 1.109 946 I CA 1.193 62.540 61.300 0.079 0.000 1.425 946 I CB -0.831 37.202 38.000 0.056 0.000 1.094 946 I HN 0.797 nan 8.210 nan 0.000 0.425 947 T N -2.126 112.461 114.554 0.056 0.000 2.864 947 T HA 0.561 4.924 4.350 0.021 0.000 0.299 947 T C -2.929 171.795 174.700 0.040 0.000 1.166 947 T CA -1.791 60.334 62.100 0.043 0.000 1.007 947 T CB 1.853 70.734 68.868 0.023 0.000 1.219 947 T HN -0.296 nan 8.240 nan 0.000 0.506 948 P HA 0.537 nan 4.420 nan 0.000 0.268 948 P C 0.398 177.692 177.300 -0.009 0.000 1.208 948 P CA 0.834 63.952 63.100 0.030 0.000 0.777 948 P CB 0.211 31.933 31.700 0.036 0.000 0.875 949 G N -0.058 108.718 108.800 -0.040 0.000 2.369 949 G HA2 0.071 4.044 3.960 0.021 0.000 0.307 949 G HA3 0.071 4.044 3.960 0.021 0.000 0.307 949 G C -1.589 173.214 174.900 -0.162 0.000 1.327 949 G CA -0.819 44.234 45.100 -0.078 0.000 0.963 949 G HN 0.562 nan 8.290 nan 0.000 0.590 950 E N -0.863 119.235 120.200 -0.170 0.000 2.338 950 E HA 0.511 4.874 4.350 0.021 0.000 0.272 950 E C -0.237 176.150 176.600 -0.355 0.000 1.029 950 E CA -0.489 55.758 56.400 -0.256 0.000 0.872 950 E CB 1.209 30.815 29.700 -0.157 0.000 1.015 950 E HN 0.435 nan 8.360 nan 0.000 0.417 951 V N 5.023 124.572 119.914 -0.608 0.000 2.495 951 V HA 0.345 4.478 4.120 0.021 0.000 0.298 951 V C -0.286 175.578 176.094 -0.383 0.000 1.031 951 V CA -0.755 61.197 62.300 -0.580 0.000 0.871 951 V CB 1.651 32.938 31.823 -0.894 0.000 0.988 951 V HN 0.643 nan 8.190 nan 0.000 0.432 952 K N 4.935 125.192 120.400 -0.239 0.000 2.207 952 K HA 0.756 5.089 4.320 0.021 0.000 0.255 952 K C -1.281 175.234 176.600 -0.142 0.000 0.941 952 K CA -0.614 55.605 56.287 -0.113 0.000 0.825 952 K CB 2.533 34.981 32.500 -0.087 0.000 1.119 952 K HN 0.507 nan 8.250 nan 0.000 0.430 953 I N 1.884 122.421 120.570 -0.056 0.000 2.533 953 I HA 0.221 4.404 4.170 0.021 0.000 0.290 953 I C -1.324 174.803 176.117 0.017 0.000 1.056 953 I CA -0.747 60.449 61.300 -0.174 0.000 1.057 953 I CB 2.252 39.958 38.000 -0.490 0.000 1.240 953 I HN 0.557 nan 8.210 nan 0.000 0.423 954 D N 7.108 127.482 120.400 -0.043 0.000 2.542 954 D HA 0.470 5.123 4.640 0.021 0.000 0.252 954 D C -0.662 175.639 176.300 0.001 0.000 1.222 954 D CA -0.208 53.823 54.000 0.051 0.000 0.895 954 D CB 1.964 42.775 40.800 0.017 0.000 1.207 954 D HN 0.261 nan 8.370 nan 0.000 0.558 955 I N 2.398 123.026 120.570 0.097 0.000 2.307 955 I HA 0.232 4.415 4.170 0.021 0.000 0.289 955 I C -0.150 176.010 176.117 0.073 0.000 1.021 955 I CA -0.680 60.641 61.300 0.035 0.000 1.224 955 I CB 0.820 38.819 38.000 -0.002 0.000 1.376 955 I HN 0.216 nan 8.210 nan 0.000 0.470 956 N N 6.823 125.555 118.700 0.053 0.000 2.470 956 N HA 0.172 4.925 4.740 0.021 0.000 0.268 956 N C -0.694 174.863 175.510 0.079 0.000 1.136 956 N CA -0.448 52.634 53.050 0.054 0.000 0.961 956 N CB 0.860 39.369 38.487 0.037 0.000 1.067 956 N HN 0.439 nan 8.380 nan 0.000 0.468 957 K N 2.448 122.881 120.400 0.056 0.000 2.258 957 K HA 0.243 4.576 4.320 0.021 0.000 0.284 957 K C 0.057 176.696 176.600 0.065 0.000 1.051 957 K CA -0.189 56.134 56.287 0.059 0.000 0.923 957 K CB 0.923 33.430 32.500 0.012 0.000 1.046 957 K HN 0.459 nan 8.250 nan 0.000 0.474 958 L N 1.849 123.120 121.223 0.081 0.000 3.066 958 L HA 0.312 4.665 4.340 0.021 0.000 0.265 958 L C 0.633 177.567 176.870 0.108 0.000 1.232 958 L CA -0.508 54.378 54.840 0.076 0.000 1.031 958 L CB 0.855 42.941 42.059 0.045 0.000 1.379 958 L HN 0.737 nan 8.230 nan 0.000 0.563 959 G N -1.570 107.315 108.800 0.141 0.000 2.749 959 G HA2 0.433 4.406 3.960 0.021 0.000 0.300 959 G HA3 0.433 4.406 3.960 0.021 0.000 0.300 959 G C -1.979 173.112 174.900 0.317 0.000 1.352 959 G CA -0.461 44.773 45.100 0.222 0.000 0.789 959 G HN -0.155 nan 8.290 nan 0.000 0.509 960 Y N -0.120 120.198 120.300 0.030 0.000 2.323 960 Y HA 0.560 5.122 4.550 0.021 0.000 0.331 960 Y C 0.877 176.766 175.900 -0.018 0.000 1.092 960 Y CA 0.536 58.641 58.100 0.008 0.000 1.150 960 Y CB 2.155 40.626 38.460 0.019 0.000 1.200 960 Y HN 1.033 nan 8.280 nan 0.000 0.472 961 G N 0.721 109.522 108.800 0.001 0.000 2.352 961 G HA2 0.311 4.284 3.960 0.021 0.000 0.302 961 G HA3 0.311 4.284 3.960 0.021 0.000 0.302 961 G C -1.365 173.383 174.900 -0.252 0.000 1.370 961 G CA -0.534 44.511 45.100 -0.091 0.000 0.918 961 G HN 0.832 nan 8.290 nan 0.000 0.610 962 G N -0.408 108.106 108.800 -0.476 0.000 2.404 962 G HA2 0.795 4.767 3.960 0.021 0.000 0.316 962 G HA3 0.795 4.767 3.960 0.021 0.000 0.316 962 G C 0.078 174.131 174.900 -1.411 0.000 1.074 962 G CA 0.905 45.408 45.100 -0.996 0.000 0.989 962 G HN 1.698 nan 8.290 nan 0.000 0.430 963 A N 2.433 124.791 122.820 -0.771 0.000 2.401 963 A HA 0.949 5.282 4.320 0.021 0.000 0.310 963 A C -0.203 177.180 177.584 -0.335 0.000 1.075 963 A CA -0.634 51.080 52.037 -0.537 0.000 0.746 963 A CB 2.422 21.235 19.000 -0.312 0.000 1.277 963 A HN 0.828 nan 8.150 nan 0.000 0.425 964 T N 0.831 115.116 114.554 -0.448 0.000 2.731 964 T HA 0.795 5.158 4.350 0.021 0.000 0.300 964 T C -1.901 172.599 174.700 -0.333 0.000 1.283 964 T CA -0.337 61.555 62.100 -0.346 0.000 1.005 964 T CB 1.005 69.766 68.868 -0.179 0.000 1.420 964 T HN 1.202 nan 8.240 nan 0.000 0.503 965 W N 0.413 121.597 121.300 -0.193 0.000 3.042 965 W HA 0.773 5.449 4.660 0.025 0.000 0.342 965 W C -2.339 174.161 176.519 -0.031 0.000 1.240 965 W CA -1.000 56.269 57.345 -0.127 0.000 1.166 965 W CB 0.510 29.898 29.460 -0.119 0.000 1.469 965 W HN 0.559 nan 8.180 nan 0.000 0.579 966 V N 1.520 121.724 119.914 0.483 0.000 2.851 966 V HA 0.387 4.520 4.120 0.021 0.000 0.307 966 V C -0.637 175.516 176.094 0.098 0.000 1.129 966 V CA -0.871 61.490 62.300 0.101 0.000 0.932 966 V CB 1.673 33.396 31.823 -0.168 0.000 1.024 966 V HN 0.434 nan 8.190 nan 0.000 0.426 967 V N 4.230 124.084 119.914 -0.101 0.000 2.435 967 V HA 0.535 4.668 4.120 0.021 0.000 0.290 967 V C -1.082 174.803 176.094 -0.349 0.000 1.030 967 V CA -0.606 61.646 62.300 -0.079 0.000 0.881 967 V CB 1.452 33.244 31.823 -0.052 0.000 0.983 967 V HN 0.757 nan 8.190 nan 0.000 0.445 968 Y N 2.597 122.975 120.300 0.130 0.000 2.393 968 Y HA 0.470 5.032 4.550 0.020 0.000 0.341 968 Y C 0.499 176.452 175.900 0.088 0.000 0.988 968 Y CA -1.085 57.076 58.100 0.101 0.000 1.078 968 Y CB 1.429 39.964 38.460 0.124 0.000 1.203 968 Y HN 0.833 nan 8.280 nan 0.000 0.453 969 D N 0.231 120.689 120.400 0.096 0.000 2.376 969 D HA 0.015 4.668 4.640 0.021 0.000 0.268 969 D C 0.398 176.652 176.300 -0.077 0.000 1.252 969 D CA -0.167 53.672 54.000 -0.268 0.000 1.041 969 D CB 0.481 41.132 40.800 -0.248 0.000 1.109 969 D HN 0.651 nan 8.370 nan 0.000 0.552 970 E N -1.508 118.583 120.200 -0.182 0.000 2.418 970 E HA -0.009 4.354 4.350 0.021 0.000 0.197 970 E C 0.114 176.694 176.600 -0.034 0.000 1.026 970 E CA 0.348 56.729 56.400 -0.031 0.000 0.862 970 E CB -0.040 29.606 29.700 -0.090 0.000 0.799 970 E HN 0.309 nan 8.360 nan 0.000 0.518 971 N N 1.163 119.844 118.700 -0.033 0.000 2.467 971 N HA 0.074 4.827 4.740 0.021 0.000 0.278 971 N C -0.453 175.054 175.510 -0.007 0.000 1.306 971 N CA -0.055 52.978 53.050 -0.028 0.000 0.905 971 N CB 0.728 39.202 38.487 -0.022 0.000 1.236 971 N HN 0.039 nan 8.380 nan 0.000 0.509 972 N N 1.249 119.951 118.700 0.003 0.000 2.708 972 N HA -0.147 4.605 4.740 0.021 0.000 0.251 972 N C -0.919 174.721 175.510 0.216 0.000 1.123 972 N CA 0.708 53.781 53.050 0.038 0.000 0.739 972 N CB -0.862 37.570 38.487 -0.092 0.000 1.113 972 N HN 0.454 nan 8.380 nan 0.000 0.561 973 N N 0.836 119.653 118.700 0.195 0.000 2.472 973 N HA 0.322 5.075 4.740 0.021 0.000 0.277 973 N C 0.324 175.944 175.510 0.183 0.000 1.081 973 N CA -0.016 53.145 53.050 0.185 0.000 0.973 973 N CB 1.086 39.635 38.487 0.103 0.000 1.105 973 N HN 0.205 nan 8.380 nan 0.000 0.470 974 A N 1.535 124.397 122.820 0.070 0.000 2.491 974 A HA 0.199 4.532 4.320 0.021 0.000 0.261 974 A C 1.313 178.775 177.584 -0.203 0.000 1.101 974 A CA -0.424 51.393 52.037 -0.366 0.000 0.772 974 A CB -0.121 18.622 19.000 -0.429 0.000 1.043 974 A HN 0.619 nan 8.150 nan 0.000 0.501 975 V N 0.123 119.861 119.914 -0.294 0.000 3.645 975 V HA 0.462 4.595 4.120 0.021 0.000 0.275 975 V C 0.545 176.537 176.094 -0.170 0.000 1.356 975 V CA 0.775 62.958 62.300 -0.195 0.000 1.051 975 V CB -0.424 31.224 31.823 -0.290 0.000 0.828 975 V HN 0.882 nan 8.190 nan 0.000 0.441 976 S N -0.900 114.647 115.700 -0.254 0.000 2.542 976 S HA 0.732 5.215 4.470 0.021 0.000 0.276 976 S C -1.980 172.516 174.600 -0.172 0.000 1.148 976 S CA -0.408 57.782 58.200 -0.015 0.000 0.886 976 S CB 1.572 64.908 63.200 0.227 0.000 1.109 976 S HN 0.326 nan 8.310 nan 0.000 0.458 977 Y N 1.680 121.942 120.300 -0.063 0.000 2.446 977 Y HA 0.690 5.254 4.550 0.023 0.000 0.345 977 Y C 0.647 176.146 175.900 -0.668 0.000 0.984 977 Y CA -0.541 57.398 58.100 -0.268 0.000 1.058 977 Y CB 1.838 40.193 38.460 -0.174 0.000 1.220 977 Y HN 0.867 nan 8.280 nan 0.000 0.455 978 A N 1.738 123.894 122.820 -1.107 0.000 2.498 978 A HA 0.439 4.772 4.320 0.021 0.000 0.239 978 A C -0.095 177.170 177.584 -0.532 0.000 1.068 978 A CA -0.005 51.224 52.037 -1.346 0.000 0.766 978 A CB -0.130 17.824 19.000 -1.745 0.000 1.003 978 A HN 0.692 nan 8.150 nan 0.000 0.497 979 T N 1.738 116.076 114.554 -0.360 0.000 2.794 979 T HA 0.378 4.740 4.350 0.021 0.000 0.280 979 T C -0.707 173.896 174.700 -0.161 0.000 0.987 979 T CA -0.229 61.755 62.100 -0.192 0.000 0.993 979 T CB 1.162 69.965 68.868 -0.107 0.000 0.939 979 T HN 0.656 nan 8.240 nan 0.000 0.449 980 D N 2.313 122.640 120.400 -0.121 0.000 2.380 980 D HA 0.141 4.794 4.640 0.021 0.000 0.230 980 D C 0.787 177.054 176.300 -0.056 0.000 1.154 980 D CA -0.738 53.213 54.000 -0.082 0.000 0.859 980 D CB 0.845 41.608 40.800 -0.062 0.000 1.045 980 D HN 0.549 nan 8.370 nan 0.000 0.495 981 D N 2.966 123.341 120.400 -0.042 0.000 2.363 981 D HA 0.066 4.719 4.640 0.021 0.000 0.226 981 D C 1.376 177.656 176.300 -0.034 0.000 1.020 981 D CA 0.875 54.856 54.000 -0.031 0.000 0.892 981 D CB 0.103 40.892 40.800 -0.019 0.000 0.900 981 D HN 0.578 nan 8.370 nan 0.000 0.531 982 G N -0.318 108.456 108.800 -0.043 0.000 2.391 982 G HA2 -0.257 3.716 3.960 0.021 0.000 0.204 982 G HA3 -0.257 3.716 3.960 0.021 0.000 0.204 982 G C 1.172 176.033 174.900 -0.064 0.000 1.012 982 G CA 0.267 45.333 45.100 -0.057 0.000 0.651 982 G HN 0.320 nan 8.290 nan 0.000 0.494 983 Q N -0.078 119.698 119.800 -0.040 0.000 2.422 983 Q HA 0.236 4.588 4.340 0.021 0.000 0.255 983 Q C 0.292 176.288 176.000 -0.006 0.000 0.864 983 Q CA 0.347 56.135 55.803 -0.025 0.000 0.968 983 Q CB 0.776 29.507 28.738 -0.011 0.000 1.130 983 Q HN 0.548 nan 8.270 nan 0.000 0.556 984 N N 0.673 119.371 118.700 -0.002 0.000 2.225 984 N HA 0.417 5.170 4.740 0.021 0.000 0.298 984 N C -1.104 174.422 175.510 0.026 0.000 1.076 984 N CA -0.305 52.760 53.050 0.025 0.000 0.792 984 N CB 2.353 40.858 38.487 0.031 0.000 1.498 984 N HN -0.031 nan 8.380 nan 0.000 0.474 985 L N 1.419 122.691 121.223 0.082 0.000 2.262 985 L HA 0.388 4.741 4.340 0.021 0.000 0.288 985 L C 0.373 177.411 176.870 0.280 0.000 1.035 985 L CA -0.159 54.724 54.840 0.071 0.000 0.820 985 L CB 1.281 43.381 42.059 0.069 0.000 1.204 985 L HN 0.307 nan 8.230 nan 0.000 0.424 986 S N 1.454 117.220 115.700 0.109 0.000 2.536 986 S HA 0.958 5.440 4.470 0.021 0.000 0.298 986 S C -0.250 174.457 174.600 0.179 0.000 1.083 986 S CA -0.359 57.980 58.200 0.231 0.000 0.995 986 S CB 2.041 65.303 63.200 0.102 0.000 1.058 986 S HN 0.796 nan 8.310 nan 0.000 0.488 987 G N 2.026 111.069 108.800 0.405 0.000 2.523 987 G HA2 0.580 4.553 3.960 0.021 0.000 0.291 987 G HA3 0.580 4.553 3.960 0.021 0.000 0.291 987 G C -2.256 172.868 174.900 0.373 0.000 1.450 987 G CA -0.650 44.662 45.100 0.353 0.000 0.790 987 G HN 0.624 nan 8.290 nan 0.000 0.496 988 K N -0.824 119.759 120.400 0.307 0.000 2.532 988 K HA 0.718 5.051 4.320 0.021 0.000 0.265 988 K C -1.466 175.334 176.600 0.333 0.000 0.948 988 K CA -0.809 55.610 56.287 0.220 0.000 0.842 988 K CB 2.715 35.269 32.500 0.089 0.000 1.392 988 K HN 0.722 nan 8.250 nan 0.000 0.436 989 F N -1.222 118.751 119.950 0.040 0.000 2.741 989 F HA 0.623 5.162 4.527 0.020 0.000 0.313 989 F C -1.551 174.246 175.800 -0.006 0.000 1.153 989 F CA -1.196 56.821 58.000 0.029 0.000 0.931 989 F CB 1.335 40.359 39.000 0.040 0.000 1.335 989 F HN 0.129 nan 8.300 nan 0.000 0.460 990 K N 1.831 122.271 120.400 0.067 0.000 2.265 990 K HA 0.770 5.103 4.320 0.021 0.000 0.267 990 K C -0.815 175.849 176.600 0.106 0.000 0.994 990 K CA -0.499 55.764 56.287 -0.040 0.000 0.860 990 K CB 1.667 34.188 32.500 0.036 0.000 1.099 990 K HN 0.921 nan 8.250 nan 0.000 0.448 991 A N 3.430 126.236 122.820 -0.023 0.000 2.320 991 A HA 0.196 4.528 4.320 0.021 0.000 0.287 991 A C 0.030 177.695 177.584 0.136 0.000 1.181 991 A CA -0.372 51.767 52.037 0.170 0.000 0.831 991 A CB 0.403 19.482 19.000 0.131 0.000 1.102 991 A HN 0.866 nan 8.150 nan 0.000 0.513 992 D N 0.800 121.305 120.400 0.175 0.000 2.234 992 D HA 0.067 4.719 4.640 0.021 0.000 0.205 992 D C 0.430 176.796 176.300 0.110 0.000 0.962 992 D CA 1.502 55.573 54.000 0.119 0.000 0.855 992 D CB 0.264 41.131 40.800 0.111 0.000 0.951 992 D HN 0.544 nan 8.370 nan 0.000 0.500 993 K N -0.276 120.214 120.400 0.150 0.000 2.435 993 K HA 0.406 4.739 4.320 0.021 0.000 0.251 993 K C -2.737 173.962 176.600 0.165 0.000 0.954 993 K CA -2.078 54.286 56.287 0.128 0.000 0.820 993 K CB 2.516 35.085 32.500 0.116 0.000 1.292 993 K HN -0.270 nan 8.250 nan 0.000 0.436 994 P HA 0.166 nan 4.420 nan 0.000 0.268 994 P C -0.563 176.811 177.300 0.125 0.000 1.204 994 P CA 0.033 63.211 63.100 0.130 0.000 0.768 994 P CB 0.861 32.610 31.700 0.080 0.000 0.842 995 G N 1.311 110.206 108.800 0.158 0.000 2.321 995 G HA2 0.382 4.355 3.960 0.021 0.000 0.296 995 G HA3 0.382 4.355 3.960 0.021 0.000 0.296 995 G C -1.773 173.124 174.900 -0.005 0.000 1.287 995 G CA -0.859 44.257 45.100 0.026 0.000 0.846 995 G HN 0.563 nan 8.290 nan 0.000 0.508 996 R N -0.769 119.597 120.500 -0.224 0.000 2.474 996 R HA 0.727 5.080 4.340 0.021 0.000 0.295 996 R C -1.432 174.456 176.300 -0.687 0.000 0.980 996 R CA -0.562 55.336 56.100 -0.337 0.000 0.934 996 R CB 0.918 31.004 30.300 -0.357 0.000 1.101 996 R HN 0.521 nan 8.270 nan 0.000 0.469 997 Y N 2.151 122.002 120.300 -0.748 0.000 2.545 997 Y HA 0.398 4.959 4.550 0.017 0.000 0.348 997 Y C -1.147 174.243 175.900 -0.850 0.000 1.002 997 Y CA -0.607 57.048 58.100 -0.742 0.000 1.039 997 Y CB 1.974 39.861 38.460 -0.954 0.000 1.271 997 Y HN 0.469 nan 8.280 nan 0.000 0.467 998 Y N 2.387 122.720 120.300 0.054 0.000 2.376 998 Y HA 0.577 5.142 4.550 0.026 0.000 0.340 998 Y C -0.459 175.649 175.900 0.346 0.000 0.965 998 Y CA -0.992 57.255 58.100 0.244 0.000 1.078 998 Y CB 1.311 39.938 38.460 0.278 0.000 1.193 998 Y HN 0.310 nan 8.280 nan 0.000 0.452 999 I N 3.603 124.490 120.570 0.528 0.000 2.331 999 I HA 0.192 4.375 4.170 0.021 0.000 0.292 999 I C -0.144 176.256 176.117 0.473 0.000 0.998 999 I CA -0.386 61.155 61.300 0.401 0.000 1.267 999 I CB 0.769 38.881 38.000 0.187 0.000 1.386 999 I HN 0.645 nan 8.210 nan 0.000 0.476 1000 H N 7.454 126.691 119.070 0.279 0.000 2.581 1000 H HA 0.480 5.048 4.556 0.021 0.000 0.308 1000 H C -1.602 173.817 175.328 0.153 0.000 1.040 1000 H CA -0.964 55.089 56.048 0.008 0.000 1.231 1000 H CB 1.509 31.347 29.762 0.127 0.000 1.396 1000 H HN 0.474 nan 8.280 nan 0.000 0.467 1001 L N 7.376 128.571 121.223 -0.045 0.000 2.346 1001 L HA 0.421 4.774 4.340 0.021 0.000 0.276 1001 L C -1.808 174.988 176.870 -0.122 0.000 1.006 1001 L CA -0.567 54.218 54.840 -0.091 0.000 0.817 1001 L CB 1.074 43.075 42.059 -0.097 0.000 1.272 1001 L HN 0.674 nan 8.230 nan 0.000 0.421 1002 Y N 2.493 122.655 120.300 -0.231 0.000 2.689 1002 Y HA 0.666 5.228 4.550 0.021 0.000 0.333 1002 Y C -1.497 174.341 175.900 -0.103 0.000 1.208 1002 Y CA -1.526 56.480 58.100 -0.156 0.000 1.055 1002 Y CB 1.325 39.662 38.460 -0.205 0.000 1.304 1002 Y HN 0.721 nan 8.280 nan 0.000 0.455 1003 M N 3.431 123.024 119.600 -0.012 0.000 2.134 1003 M HA 0.377 4.870 4.480 0.021 0.000 0.310 1003 M C -1.047 175.265 176.300 0.020 0.000 0.966 1003 M CA -0.878 54.306 55.300 -0.193 0.000 0.922 1003 M CB 1.006 33.534 32.600 -0.119 0.000 1.537 1003 M HN 0.789 nan 8.290 nan 0.000 0.424 1004 F N 2.200 122.215 119.950 0.107 0.000 2.416 1004 F HA 0.343 4.882 4.527 0.021 0.000 0.296 1004 F C 0.296 176.159 175.800 0.106 0.000 1.099 1004 F CA -0.094 58.012 58.000 0.175 0.000 1.427 1004 F CB -0.197 38.911 39.000 0.180 0.000 1.079 1004 F HN 0.576 nan 8.300 nan 0.000 0.536 1005 N N -0.479 118.174 118.700 -0.079 0.000 2.455 1005 N HA 0.498 5.251 4.740 0.021 0.000 0.285 1005 N C -0.742 174.708 175.510 -0.100 0.000 1.080 1005 N CA 0.034 53.098 53.050 0.023 0.000 0.932 1005 N CB 1.603 40.200 38.487 0.183 0.000 1.610 1005 N HN 0.522 nan 8.380 nan 0.000 0.493 1006 G N 0.563 109.355 108.800 -0.013 0.000 2.361 1006 G HA2 -0.000 3.972 3.960 0.021 0.000 0.331 1006 G HA3 -0.000 3.972 3.960 0.021 0.000 0.331 1006 G C -0.426 174.502 174.900 0.047 0.000 1.324 1006 G CA 0.063 45.164 45.100 0.001 0.000 0.984 1006 G HN 0.470 nan 8.290 nan 0.000 0.586 1007 S N -1.780 113.973 115.700 0.087 0.000 2.564 1007 S HA 0.454 4.937 4.470 0.021 0.000 0.231 1007 S C 0.048 174.781 174.600 0.221 0.000 1.067 1007 S CA 1.275 59.553 58.200 0.130 0.000 0.908 1007 S CB 0.104 63.372 63.200 0.113 0.000 0.809 1007 S HN 1.740 nan 8.310 nan 0.000 0.491 1008 Y N 1.009 121.334 120.300 0.042 0.000 2.246 1008 Y HA 0.473 5.036 4.550 0.022 0.000 0.315 1008 Y C -1.485 174.454 175.900 0.064 0.000 1.251 1008 Y CA -0.622 57.508 58.100 0.051 0.000 1.212 1008 Y CB 0.798 39.281 38.460 0.037 0.000 1.277 1008 Y HN 0.162 nan 8.280 nan 0.000 0.398 1009 M N 9.810 129.262 119.600 -0.248 0.000 2.053 1009 M HA 0.475 4.968 4.480 0.021 0.000 0.297 1009 M C -2.923 173.298 176.300 -0.132 0.000 0.921 1009 M CA -1.815 53.415 55.300 -0.117 0.000 0.918 1009 M CB 1.758 34.356 32.600 -0.003 0.000 1.499 1009 M HN 0.366 nan 8.290 nan 0.000 0.422 1010 P HA 0.220 nan 4.420 nan 0.000 0.272 1010 P C -1.771 175.540 177.300 0.019 0.000 1.223 1010 P CA 0.342 63.350 63.100 -0.153 0.000 0.784 1010 P CB 0.336 31.976 31.700 -0.099 0.000 0.923 1011 Y N -1.323 118.944 120.300 -0.055 0.000 2.689 1011 Y HA 0.726 5.288 4.550 0.020 0.000 0.333 1011 Y C -1.098 174.768 175.900 -0.056 0.000 1.208 1011 Y CA -1.455 56.617 58.100 -0.047 0.000 1.055 1011 Y CB 1.424 39.855 38.460 -0.049 0.000 1.304 1011 Y HN 0.210 nan 8.280 nan 0.000 0.455 1012 R N 2.101 122.708 120.500 0.178 0.000 2.538 1012 R HA 0.668 5.021 4.340 0.021 0.000 0.292 1012 R C -1.931 174.401 176.300 0.052 0.000 1.008 1012 R CA -0.659 55.476 56.100 0.058 0.000 0.896 1012 R CB 1.470 31.770 30.300 -0.001 0.000 1.187 1012 R HN 0.869 nan 8.270 nan 0.000 0.440 1013 I N 3.883 124.437 120.570 -0.027 0.000 2.353 1013 I HA 0.298 4.481 4.170 0.021 0.000 0.293 1013 I C -0.218 175.799 176.117 -0.167 0.000 0.992 1013 I CA -0.740 60.457 61.300 -0.172 0.000 1.268 1013 I CB 1.500 39.278 38.000 -0.370 0.000 1.387 1013 I HN 0.440 nan 8.210 nan 0.000 0.478 1014 N N 7.313 125.913 118.700 -0.167 0.000 2.321 1014 N HA 0.587 5.340 4.740 0.021 0.000 0.299 1014 N C -1.078 174.299 175.510 -0.222 0.000 1.048 1014 N CA -0.493 52.461 53.050 -0.161 0.000 0.836 1014 N CB 3.264 41.687 38.487 -0.106 0.000 1.269 1014 N HN 0.510 nan 8.380 nan 0.000 0.486 1015 I N 0.320 120.744 120.570 -0.243 0.000 2.689 1015 I HA 0.366 4.548 4.170 0.021 0.000 0.299 1015 I C -0.827 175.146 176.117 -0.240 0.000 1.059 1015 I CA -0.546 60.566 61.300 -0.314 0.000 1.055 1015 I CB 2.244 39.955 38.000 -0.481 0.000 1.243 1015 I HN 0.438 nan 8.210 nan 0.000 0.425 1016 E N 3.655 123.712 120.200 -0.238 0.000 2.367 1016 E HA 0.751 5.114 4.350 0.021 0.000 0.273 1016 E C -0.708 175.771 176.600 -0.201 0.000 0.903 1016 E CA -0.519 55.772 56.400 -0.181 0.000 0.764 1016 E CB 2.268 31.886 29.700 -0.137 0.000 1.252 1016 E HN 0.975 nan 8.360 nan 0.000 0.446 1017 G N 0.689 109.396 108.800 -0.155 0.000 2.316 1017 G HA2 -0.138 3.835 3.960 0.021 0.000 0.349 1017 G HA3 -0.138 3.835 3.960 0.021 0.000 0.349 1017 G C -0.829 174.008 174.900 -0.105 0.000 1.274 1017 G CA -0.338 44.673 45.100 -0.149 0.000 1.018 1017 G HN 0.388 nan 8.290 nan 0.000 0.486 1018 S N -0.046 115.604 115.700 -0.084 0.000 4.087 1018 S HA 0.535 5.017 4.470 0.021 0.000 0.213 1018 S C -0.021 174.578 174.600 -0.002 0.000 1.415 1018 S CA -0.097 58.081 58.200 -0.036 0.000 0.893 1018 S CB -0.739 62.446 63.200 -0.025 0.000 1.529 1018 S HN 1.232 nan 8.310 nan 0.000 0.457 1019 V N 3.259 123.168 119.914 -0.009 0.000 2.604 1019 V HA 0.856 4.989 4.120 0.021 0.000 0.305 1019 V C 0.855 176.979 176.094 0.050 0.000 1.043 1019 V CA 0.166 62.493 62.300 0.045 0.000 0.888 1019 V CB 0.912 32.713 31.823 -0.038 0.000 0.995 1019 V HN 0.987 nan 8.190 nan 0.000 0.429 1020 G N 5.001 113.863 108.800 0.102 0.000 2.855 1020 G HA2 -0.165 3.808 3.960 0.021 0.000 0.352 1020 G HA3 -0.165 3.808 3.960 0.021 0.000 0.352 1020 G C -0.500 174.438 174.900 0.063 0.000 1.415 1020 G CA -0.197 44.955 45.100 0.086 0.000 0.871 1020 G HN 0.798 nan 8.290 nan 0.000 0.543 1021 R N 0.000 120.536 120.500 0.061 0.000 2.786 1021 R HA 0.000 4.353 4.340 0.021 0.000 0.208 1021 R CA 0.000 56.131 56.100 0.051 0.000 0.921 1021 R CB 0.000 30.332 30.300 0.053 0.000 0.687 1021 R HN 0.000 nan 8.270 nan 0.000 0.535