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 1g0b_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.076 176.094 -0.030 0.000 1.182 1 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 2 Q N 4.298 124.083 119.800 -0.025 0.000 2.553 2 Q HA 0.474 4.816 4.340 0.003 0.000 0.221 2 Q C -1.537 174.445 176.000 -0.031 0.000 1.219 2 Q CA -0.213 55.576 55.803 -0.024 0.000 0.955 2 Q CB 0.641 29.370 28.738 -0.015 0.000 1.399 2 Q HN 0.542 nan 8.270 nan 0.000 0.551 3 L N 1.454 122.653 121.223 -0.039 0.000 2.362 3 L HA 0.374 4.716 4.340 0.003 0.000 0.271 3 L C 0.199 177.044 176.870 -0.041 0.000 1.002 3 L CA -0.180 54.632 54.840 -0.048 0.000 0.818 3 L CB 2.089 44.106 42.059 -0.071 0.000 1.298 3 L HN 0.522 nan 8.230 nan 0.000 0.420 4 S N 1.016 116.694 115.700 -0.037 0.000 2.640 4 S HA 0.340 4.811 4.470 0.003 0.000 0.262 4 S C 1.173 175.753 174.600 -0.034 0.000 1.232 4 S CA 0.062 58.244 58.200 -0.030 0.000 0.988 4 S CB 0.753 63.938 63.200 -0.025 0.000 1.034 4 S HN 0.770 nan 8.310 nan 0.000 0.569 5 G N -0.296 108.488 108.800 -0.027 0.000 2.408 5 G HA2 -0.040 3.922 3.960 0.003 0.000 0.215 5 G HA3 -0.040 3.922 3.960 0.003 0.000 0.215 5 G C 1.225 176.111 174.900 -0.024 0.000 1.156 5 G CA 0.510 45.595 45.100 -0.025 0.000 0.793 5 G HN 0.720 nan 8.290 nan 0.000 0.535 6 E N 0.630 120.817 120.200 -0.022 0.000 2.077 6 E HA -0.045 4.307 4.350 0.003 0.000 0.193 6 E C 2.464 179.050 176.600 -0.024 0.000 0.989 6 E CA 1.013 57.402 56.400 -0.019 0.000 0.800 6 E CB -0.055 29.635 29.700 -0.016 0.000 0.746 6 E HN 0.562 nan 8.360 nan 0.000 0.452 7 E N 0.076 120.255 120.200 -0.034 0.000 2.072 7 E HA -0.179 4.173 4.350 0.003 0.000 0.191 7 E C 2.023 178.583 176.600 -0.066 0.000 0.985 7 E CA 0.829 57.199 56.400 -0.049 0.000 0.801 7 E CB -0.051 29.614 29.700 -0.057 0.000 0.750 7 E HN 0.086 nan 8.360 nan 0.000 0.452 8 K N 0.711 121.073 120.400 -0.063 0.000 2.057 8 K HA -0.121 4.200 4.320 0.003 0.000 0.207 8 K C 2.150 178.721 176.600 -0.049 0.000 1.049 8 K CA 1.090 57.332 56.287 -0.074 0.000 0.931 8 K CB -0.072 32.390 32.500 -0.063 0.000 0.714 8 K HN 0.049 nan 8.250 nan 0.000 0.440 9 A N 0.946 123.751 122.820 -0.026 0.000 1.902 9 A HA -0.088 4.234 4.320 0.003 0.000 0.217 9 A C 2.266 179.857 177.584 0.012 0.000 1.181 9 A CA 1.806 53.841 52.037 -0.003 0.000 0.623 9 A CB -0.647 18.352 19.000 -0.001 0.000 0.818 9 A HN 0.455 nan 8.150 nan 0.000 0.443 10 A N -0.680 122.143 122.820 0.005 0.000 1.969 10 A HA 0.072 4.393 4.320 0.003 0.000 0.218 10 A C 2.201 179.827 177.584 0.070 0.000 1.169 10 A CA 1.610 53.663 52.037 0.027 0.000 0.635 10 A CB -0.734 18.273 19.000 0.012 0.000 0.810 10 A HN 0.340 nan 8.150 nan 0.000 0.445 11 V N 0.111 120.040 119.914 0.024 0.000 2.307 11 V HA -0.231 3.890 4.120 0.003 0.000 0.245 11 V C 2.557 178.729 176.094 0.131 0.000 1.045 11 V CA 1.887 64.197 62.300 0.018 0.000 1.024 11 V CB -0.712 30.927 31.823 -0.306 0.000 0.651 11 V HN 0.570 nan 8.190 nan 0.000 0.449 12 L N 0.055 121.310 121.223 0.053 0.000 2.046 12 L HA -0.150 4.192 4.340 0.003 0.000 0.208 12 L C 2.747 179.724 176.870 0.179 0.000 1.077 12 L CA 1.560 56.461 54.840 0.103 0.000 0.747 12 L CB -0.831 41.270 42.059 0.070 0.000 0.896 12 L HN 0.365 nan 8.230 nan 0.000 0.432 13 A N 0.018 122.910 122.820 0.121 0.000 1.908 13 A HA -0.237 4.085 4.320 0.003 0.000 0.218 13 A C 2.235 179.871 177.584 0.086 0.000 1.181 13 A CA 1.775 53.870 52.037 0.096 0.000 0.627 13 A CB -0.664 18.370 19.000 0.057 0.000 0.818 13 A HN 0.348 nan 8.150 nan 0.000 0.445 14 L N -1.444 119.836 121.223 0.096 0.000 2.056 14 L HA -0.101 4.241 4.340 0.003 0.000 0.207 14 L C 2.293 179.164 176.870 0.000 0.000 1.078 14 L CA 1.624 56.431 54.840 -0.054 0.000 0.749 14 L CB -0.450 41.575 42.059 -0.057 0.000 0.901 14 L HN 0.661 nan 8.230 nan 0.000 0.433 15 W N 0.569 121.888 121.300 0.031 0.000 2.364 15 W HA -0.238 4.423 4.660 0.003 0.000 0.281 15 W C 1.715 178.284 176.519 0.084 0.000 1.219 15 W CA 1.634 59.016 57.345 0.062 0.000 1.220 15 W CB -0.083 29.410 29.460 0.055 0.000 1.127 15 W HN 0.325 nan 8.180 nan 0.000 0.556 16 D N -0.100 120.421 120.400 0.202 0.000 2.218 16 D HA -0.146 4.496 4.640 0.003 0.000 0.204 16 D C 1.608 177.938 176.300 0.049 0.000 0.976 16 D CA 1.423 55.505 54.000 0.137 0.000 0.853 16 D CB -0.119 40.753 40.800 0.120 0.000 0.939 16 D HN 0.240 nan 8.370 nan 0.000 0.481 17 K N -0.348 120.061 120.400 0.015 0.000 2.374 17 K HA 0.142 4.464 4.320 0.003 0.000 0.196 17 K C 0.018 176.666 176.600 0.080 0.000 1.023 17 K CA -0.082 56.250 56.287 0.074 0.000 1.103 17 K CB 1.347 33.943 32.500 0.161 0.000 0.848 17 K HN -0.098 nan 8.250 nan 0.000 0.528 18 V N 3.063 122.887 119.914 -0.151 0.000 2.455 18 V HA 0.027 4.148 4.120 0.003 0.000 0.273 18 V C 0.004 175.917 176.094 -0.303 0.000 1.045 18 V CA -0.784 61.311 62.300 -0.341 0.000 0.976 18 V CB 0.745 31.983 31.823 -0.975 0.000 0.993 18 V HN 0.243 nan 8.190 nan 0.000 0.475 19 N N 4.347 122.906 118.700 -0.234 0.000 2.439 19 N HA 0.106 4.847 4.740 0.003 0.000 0.243 19 N C 1.018 176.418 175.510 -0.184 0.000 1.088 19 N CA 0.027 52.978 53.050 -0.164 0.000 0.940 19 N CB 0.972 39.376 38.487 -0.139 0.000 1.180 19 N HN 0.675 nan 8.380 nan 0.000 0.505 20 E N 1.972 122.106 120.200 -0.110 0.000 2.160 20 E HA -0.222 4.130 4.350 0.003 0.000 0.195 20 E C 1.011 177.597 176.600 -0.023 0.000 0.991 20 E CA 1.101 57.481 56.400 -0.034 0.000 0.810 20 E CB 0.278 30.057 29.700 0.132 0.000 0.742 20 E HN 0.725 nan 8.360 nan 0.000 0.466 21 E N 0.739 120.920 120.200 -0.032 0.000 2.028 21 E HA -0.198 4.153 4.350 0.003 0.000 0.190 21 E C 1.874 178.444 176.600 -0.050 0.000 0.984 21 E CA 0.920 57.304 56.400 -0.027 0.000 0.800 21 E CB 0.148 29.833 29.700 -0.026 0.000 0.758 21 E HN 0.228 nan 8.360 nan 0.000 0.448 22 E N -0.071 120.079 120.200 -0.082 0.000 2.031 22 E HA -0.170 4.182 4.350 0.003 0.000 0.193 22 E C 2.233 178.746 176.600 -0.144 0.000 0.994 22 E CA 1.387 57.733 56.400 -0.091 0.000 0.800 22 E CB 0.073 29.709 29.700 -0.105 0.000 0.752 22 E HN 0.132 nan 8.360 nan 0.000 0.447 23 V N 0.778 120.534 119.914 -0.264 0.000 2.295 23 V HA -0.200 3.921 4.120 0.003 0.000 0.246 23 V C 2.329 178.333 176.094 -0.150 0.000 1.049 23 V CA 2.018 64.119 62.300 -0.331 0.000 1.024 23 V CB -0.969 30.589 31.823 -0.442 0.000 0.648 23 V HN 0.423 nan 8.190 nan 0.000 0.447 24 G N -0.019 108.731 108.800 -0.083 0.000 2.421 24 G HA2 -0.157 3.804 3.960 0.003 0.000 0.216 24 G HA3 -0.157 3.804 3.960 0.003 0.000 0.216 24 G C 1.642 176.550 174.900 0.013 0.000 1.171 24 G CA 0.957 46.057 45.100 0.001 0.000 0.775 24 G HN 0.582 nan 8.290 nan 0.000 0.543 25 G N 0.247 109.046 108.800 -0.002 0.000 2.418 25 G HA2 -0.182 3.780 3.960 0.003 0.000 0.217 25 G HA3 -0.182 3.780 3.960 0.003 0.000 0.217 25 G C 1.568 176.470 174.900 0.002 0.000 1.158 25 G CA 1.200 46.303 45.100 0.007 0.000 0.771 25 G HN 0.524 nan 8.290 nan 0.000 0.545 26 E N 0.340 120.536 120.200 -0.007 0.000 2.072 26 E HA -0.001 4.350 4.350 0.003 0.000 0.191 26 E C 2.825 179.425 176.600 0.000 0.000 0.985 26 E CA 0.836 57.238 56.400 0.003 0.000 0.801 26 E CB -0.193 29.531 29.700 0.040 0.000 0.750 26 E HN 0.326 nan 8.360 nan 0.000 0.452 27 A N 1.178 123.995 122.820 -0.006 0.000 1.858 27 A HA -0.190 4.132 4.320 0.003 0.000 0.216 27 A C 2.146 179.749 177.584 0.031 0.000 1.190 27 A CA 1.404 53.446 52.037 0.008 0.000 0.617 27 A CB -0.749 18.249 19.000 -0.004 0.000 0.827 27 A HN 0.373 nan 8.150 nan 0.000 0.443 28 L N 0.039 121.285 121.223 0.038 0.000 2.046 28 L HA 0.003 4.345 4.340 0.003 0.000 0.208 28 L C 2.411 179.265 176.870 -0.028 0.000 1.077 28 L CA 2.258 57.112 54.840 0.023 0.000 0.747 28 L CB -1.019 41.072 42.059 0.053 0.000 0.896 28 L HN 0.316 nan 8.230 nan 0.000 0.432 29 G N -0.855 107.934 108.800 -0.019 0.000 2.421 29 G HA2 -0.268 3.694 3.960 0.003 0.000 0.216 29 G HA3 -0.268 3.694 3.960 0.003 0.000 0.216 29 G C 1.765 176.641 174.900 -0.039 0.000 1.171 29 G CA 0.779 45.860 45.100 -0.032 0.000 0.775 29 G HN 0.373 nan 8.290 nan 0.000 0.543 30 R N -0.570 119.914 120.500 -0.026 0.000 2.096 30 R HA 0.004 4.346 4.340 0.003 0.000 0.235 30 R C 2.516 178.793 176.300 -0.038 0.000 1.127 30 R CA 1.085 57.162 56.100 -0.039 0.000 0.968 30 R CB -0.488 29.799 30.300 -0.022 0.000 0.861 30 R HN 0.379 nan 8.270 nan 0.000 0.440 31 L N 1.053 122.289 121.223 0.022 0.000 2.012 31 L HA -0.174 4.167 4.340 0.003 0.000 0.210 31 L C 1.933 178.802 176.870 -0.001 0.000 1.073 31 L CA 1.685 56.583 54.840 0.098 0.000 0.748 31 L CB -0.235 41.889 42.059 0.109 0.000 0.891 31 L HN 0.134 nan 8.230 nan 0.000 0.431 32 L N -1.865 119.323 121.223 -0.058 0.000 2.141 32 L HA -0.169 4.173 4.340 0.003 0.000 0.209 32 L C 2.295 179.102 176.870 -0.105 0.000 1.094 32 L CA 0.695 55.484 54.840 -0.084 0.000 0.763 32 L CB -0.494 41.504 42.059 -0.101 0.000 0.908 32 L HN 0.136 nan 8.230 nan 0.000 0.437 33 V N -1.173 118.672 119.914 -0.114 0.000 2.379 33 V HA -0.152 3.970 4.120 0.003 0.000 0.243 33 V C 2.264 178.231 176.094 -0.212 0.000 1.035 33 V CA 1.167 63.391 62.300 -0.127 0.000 1.035 33 V CB 0.201 31.965 31.823 -0.100 0.000 0.673 33 V HN 0.151 nan 8.190 nan 0.000 0.457 34 V N -1.497 118.221 119.914 -0.327 0.000 2.453 34 V HA -0.104 4.018 4.120 0.003 0.000 0.247 34 V C 0.704 176.269 176.094 -0.881 0.000 1.048 34 V CA 1.253 63.180 62.300 -0.621 0.000 1.049 34 V CB -0.566 30.793 31.823 -0.772 0.000 0.672 34 V HN 0.584 nan 8.190 nan 0.000 0.457 35 Y N -0.186 119.891 120.300 -0.371 0.000 2.863 35 Y HA 0.411 4.963 4.550 0.003 0.000 0.348 35 Y C -1.856 173.487 175.900 -0.928 0.000 1.028 35 Y CA -3.132 54.415 58.100 -0.921 0.000 1.213 35 Y CB 0.491 38.362 38.460 -0.982 0.000 1.120 35 Y HN 0.152 nan 8.280 nan 0.000 0.598 36 P HA -0.185 nan 4.420 nan 0.000 0.219 36 P C 1.255 178.522 177.300 -0.054 0.000 1.146 36 P CA 1.538 64.545 63.100 -0.155 0.000 0.808 36 P CB -0.060 31.633 31.700 -0.013 0.000 0.779 37 W N 0.443 121.832 121.300 0.148 0.000 2.465 37 W HA -0.084 4.578 4.660 0.003 0.000 0.268 37 W C 1.594 178.231 176.519 0.196 0.000 1.242 37 W CA 1.530 58.952 57.345 0.127 0.000 1.248 37 W CB -2.513 27.013 29.460 0.110 0.000 1.118 37 W HN -0.046 nan 8.180 nan 0.000 0.587 38 T N -1.541 112.927 114.554 -0.143 0.000 2.962 38 T HA -0.199 4.153 4.350 0.003 0.000 0.270 38 T C 1.554 176.501 174.700 0.413 0.000 1.088 38 T CA 1.584 63.832 62.100 0.246 0.000 1.127 38 T CB -0.578 68.368 68.868 0.129 0.000 0.883 38 T HN 0.478 nan 8.240 nan 0.000 0.493 39 Q N 0.416 120.344 119.800 0.213 0.000 2.226 39 Q HA -0.023 4.318 4.340 0.003 0.000 0.204 39 Q C 2.522 178.623 176.000 0.168 0.000 0.975 39 Q CA 0.896 56.827 55.803 0.213 0.000 0.866 39 Q CB -0.269 28.527 28.738 0.096 0.000 0.915 39 Q HN 0.526 nan 8.270 nan 0.000 0.440 40 R N 0.081 120.617 120.500 0.060 0.000 2.139 40 R HA -0.170 4.171 4.340 0.003 0.000 0.243 40 R C 1.285 177.398 176.300 -0.313 0.000 1.145 40 R CA 1.294 57.301 56.100 -0.156 0.000 0.976 40 R CB -0.050 30.076 30.300 -0.290 0.000 0.866 40 R HN 0.243 nan 8.270 nan 0.000 0.449 41 F N -1.487 118.394 119.950 -0.113 0.000 2.710 41 F HA 0.061 4.589 4.527 0.003 0.000 0.298 41 F C 0.490 175.842 175.800 -0.748 0.000 1.137 41 F CA 0.411 58.146 58.000 -0.442 0.000 1.444 41 F CB 0.380 38.979 39.000 -0.668 0.000 1.111 41 F HN -0.101 nan 8.300 nan 0.000 0.580 42 F N -0.563 119.305 119.950 -0.136 0.000 2.831 42 F HA 0.246 4.775 4.527 0.003 0.000 0.355 42 F C 1.000 176.625 175.800 -0.291 0.000 1.341 42 F CA -0.773 56.940 58.000 -0.479 0.000 1.201 42 F CB -0.329 38.269 39.000 -0.671 0.000 1.058 42 F HN -0.148 nan 8.300 nan 0.000 0.514 43 D N 0.062 120.433 120.400 -0.049 0.000 2.178 43 D HA -0.146 4.496 4.640 0.003 0.000 0.202 43 D C 2.289 178.634 176.300 0.075 0.000 0.974 43 D CA 1.630 55.641 54.000 0.018 0.000 0.841 43 D CB -0.007 40.785 40.800 -0.014 0.000 0.953 43 D HN 0.343 nan 8.370 nan 0.000 0.478 44 S N -0.075 115.671 115.700 0.077 0.000 2.547 44 S HA -0.103 4.369 4.470 0.003 0.000 0.235 44 S C 1.456 176.298 174.600 0.402 0.000 0.980 44 S CA 0.287 58.600 58.200 0.189 0.000 0.941 44 S CB -0.440 62.868 63.200 0.180 0.000 0.763 44 S HN 0.037 nan 8.310 nan 0.000 0.532 45 F N 2.349 122.355 119.950 0.093 0.000 2.789 45 F HA 0.429 4.958 4.527 0.003 0.000 0.300 45 F C 1.943 177.775 175.800 0.054 0.000 1.132 45 F CA -0.561 57.487 58.000 0.080 0.000 1.404 45 F CB -0.644 38.413 39.000 0.096 0.000 1.114 45 F HN 0.481 nan 8.300 nan 0.000 0.584 46 G N 0.221 109.160 108.800 0.231 0.000 2.503 46 G HA2 -0.256 3.705 3.960 0.003 0.000 0.235 46 G HA3 -0.256 3.705 3.960 0.003 0.000 0.235 46 G C -0.707 174.261 174.900 0.114 0.000 1.179 46 G CA -0.287 44.893 45.100 0.133 0.000 0.944 46 G HN 0.162 nan 8.290 nan 0.000 0.580 47 D N 1.420 121.870 120.400 0.084 0.000 2.338 47 D HA 0.496 5.138 4.640 0.003 0.000 0.255 47 D C 1.196 177.537 176.300 0.067 0.000 1.237 47 D CA 0.146 54.184 54.000 0.063 0.000 0.883 47 D CB 0.181 41.006 40.800 0.042 0.000 1.087 47 D HN 0.465 nan 8.370 nan 0.000 0.485 48 L N 2.765 124.024 121.223 0.062 0.000 3.298 48 L HA 0.070 4.411 4.340 0.003 0.000 0.296 48 L C 1.896 178.783 176.870 0.029 0.000 1.237 48 L CA -0.135 54.735 54.840 0.051 0.000 1.038 48 L CB 0.241 42.341 42.059 0.068 0.000 1.423 48 L HN 0.322 nan 8.230 nan 0.000 0.605 49 S N 0.248 115.965 115.700 0.027 0.000 2.423 49 S HA -0.063 4.409 4.470 0.003 0.000 0.231 49 S C 0.672 175.277 174.600 0.009 0.000 1.014 49 S CA 0.832 59.044 58.200 0.019 0.000 0.965 49 S CB -0.517 62.695 63.200 0.020 0.000 0.785 49 S HN 0.694 nan 8.310 nan 0.000 0.495 50 N N -0.877 117.826 118.700 0.005 0.000 2.525 50 N HA 0.558 5.299 4.740 0.003 0.000 0.270 50 N C -2.933 172.571 175.510 -0.010 0.000 1.321 50 N CA -2.107 50.941 53.050 -0.004 0.000 0.797 50 N CB 0.946 39.432 38.487 -0.002 0.000 1.529 50 N HN -0.293 nan 8.380 nan 0.000 0.491 51 P HA -0.133 nan 4.420 nan 0.000 0.216 51 P C 1.359 178.648 177.300 -0.019 0.000 1.157 51 P CA 2.335 65.420 63.100 -0.025 0.000 0.880 51 P CB -0.175 31.506 31.700 -0.030 0.000 0.791 52 G N -0.069 108.722 108.800 -0.015 0.000 2.459 52 G HA2 -0.292 3.670 3.960 0.003 0.000 0.217 52 G HA3 -0.292 3.670 3.960 0.003 0.000 0.217 52 G C 1.703 176.598 174.900 -0.008 0.000 1.183 52 G CA 1.231 46.324 45.100 -0.013 0.000 0.776 52 G HN 0.353 nan 8.290 nan 0.000 0.552 53 A N -0.107 122.712 122.820 -0.002 0.000 1.917 53 A HA 0.015 4.337 4.320 0.003 0.000 0.219 53 A C 2.639 180.229 177.584 0.010 0.000 1.182 53 A CA 2.149 54.190 52.037 0.006 0.000 0.633 53 A CB -0.676 18.331 19.000 0.013 0.000 0.819 53 A HN 0.301 nan 8.150 nan 0.000 0.448 54 V N 0.039 119.956 119.914 0.006 0.000 2.244 54 V HA -0.265 3.857 4.120 0.003 0.000 0.244 54 V C 2.668 178.762 176.094 -0.001 0.000 1.042 54 V CA 1.977 64.281 62.300 0.006 0.000 1.006 54 V CB -0.704 31.113 31.823 -0.010 0.000 0.641 54 V HN 0.520 nan 8.190 nan 0.000 0.446 55 M N 0.694 120.287 119.600 -0.011 0.000 2.202 55 M HA -0.066 4.416 4.480 0.003 0.000 0.262 55 M C 2.040 178.332 176.300 -0.012 0.000 1.063 55 M CA 2.006 57.298 55.300 -0.014 0.000 1.097 55 M CB -1.594 30.994 32.600 -0.021 0.000 1.382 55 M HN 0.467 nan 8.290 nan 0.000 0.413 56 G N -0.051 108.742 108.800 -0.010 0.000 3.088 56 G HA2 -0.057 3.905 3.960 0.003 0.000 0.217 56 G HA3 -0.057 3.905 3.960 0.003 0.000 0.217 56 G C 0.538 175.431 174.900 -0.013 0.000 1.159 56 G CA -0.285 44.808 45.100 -0.012 0.000 0.760 56 G HN 0.379 nan 8.290 nan 0.000 0.550 57 N N 1.400 120.096 118.700 -0.008 0.000 2.475 57 N HA 0.114 4.856 4.740 0.003 0.000 0.267 57 N C -1.334 174.151 175.510 -0.042 0.000 1.169 57 N CA -1.545 51.497 53.050 -0.014 0.000 0.947 57 N CB 2.255 40.752 38.487 0.017 0.000 1.061 57 N HN -0.075 nan 8.380 nan 0.000 0.466 58 P HA -0.055 nan 4.420 nan 0.000 0.221 58 P C 0.788 178.006 177.300 -0.137 0.000 1.150 58 P CA 1.155 64.208 63.100 -0.077 0.000 0.800 58 P CB 0.478 32.139 31.700 -0.065 0.000 0.787 59 K N -0.351 119.903 120.400 -0.243 0.000 2.103 59 K HA -0.012 4.310 4.320 0.003 0.000 0.204 59 K C 2.009 178.333 176.600 -0.460 0.000 1.052 59 K CA 0.860 56.826 56.287 -0.536 0.000 0.945 59 K CB -0.541 31.353 32.500 -1.010 0.000 0.722 59 K HN 0.002 nan 8.250 nan 0.000 0.443 60 V N 1.983 121.781 119.914 -0.194 0.000 2.295 60 V HA -0.256 3.865 4.120 0.003 0.000 0.246 60 V C 2.079 178.200 176.094 0.046 0.000 1.049 60 V CA 1.728 64.055 62.300 0.045 0.000 1.024 60 V CB -0.338 31.523 31.823 0.063 0.000 0.648 60 V HN 0.297 nan 8.190 nan 0.000 0.447 61 K N 0.242 120.639 120.400 -0.006 0.000 2.026 61 K HA -0.130 4.192 4.320 0.003 0.000 0.208 61 K C 2.324 178.932 176.600 0.013 0.000 1.048 61 K CA 1.518 57.806 56.287 0.002 0.000 0.929 61 K CB -0.448 32.042 32.500 -0.017 0.000 0.713 61 K HN 0.466 nan 8.250 nan 0.000 0.439 62 A N 0.901 123.716 122.820 -0.008 0.000 1.877 62 A HA -0.225 4.096 4.320 0.003 0.000 0.216 62 A C 1.969 179.591 177.584 0.064 0.000 1.186 62 A CA 1.813 53.852 52.037 0.004 0.000 0.620 62 A CB -0.769 18.211 19.000 -0.033 0.000 0.822 62 A HN 0.360 nan 8.150 nan 0.000 0.443 63 H N -0.590 118.498 119.070 0.030 0.000 2.389 63 H HA 0.019 4.577 4.556 0.003 0.000 0.299 63 H C 2.180 177.609 175.328 0.169 0.000 1.081 63 H CA 1.676 57.823 56.048 0.164 0.000 1.345 63 H CB -0.402 29.581 29.762 0.367 0.000 1.393 63 H HN 0.379 nan 8.280 nan 0.000 0.520 64 G N 0.662 109.556 108.800 0.158 0.000 2.432 64 G HA2 -0.269 3.693 3.960 0.003 0.000 0.219 64 G HA3 -0.269 3.693 3.960 0.003 0.000 0.219 64 G C 1.757 176.703 174.900 0.077 0.000 1.135 64 G CA 0.640 45.806 45.100 0.110 0.000 0.767 64 G HN 0.257 nan 8.290 nan 0.000 0.550 65 K N 0.851 121.283 120.400 0.054 0.000 2.057 65 K HA -0.064 4.257 4.320 0.003 0.000 0.206 65 K C 2.450 179.106 176.600 0.093 0.000 1.050 65 K CA 0.897 57.221 56.287 0.061 0.000 0.935 65 K CB -0.217 32.298 32.500 0.026 0.000 0.715 65 K HN 0.092 nan 8.250 nan 0.000 0.439 66 K N 0.672 121.088 120.400 0.026 0.000 2.032 66 K HA -0.093 4.228 4.320 0.003 0.000 0.209 66 K C 2.274 178.931 176.600 0.095 0.000 1.048 66 K CA 1.031 57.330 56.287 0.020 0.000 0.927 66 K CB -0.725 31.706 32.500 -0.115 0.000 0.712 66 K HN 0.006 nan 8.250 nan 0.000 0.441 67 V N 2.070 122.021 119.914 0.062 0.000 2.255 67 V HA -0.230 3.892 4.120 0.003 0.000 0.247 67 V C 2.482 178.788 176.094 0.353 0.000 1.051 67 V CA 1.393 63.809 62.300 0.193 0.000 1.018 67 V CB -0.403 31.542 31.823 0.203 0.000 0.641 67 V HN 0.228 nan 8.190 nan 0.000 0.445 68 L N -0.569 120.853 121.223 0.333 0.000 2.131 68 L HA -0.194 4.148 4.340 0.003 0.000 0.210 68 L C 2.410 179.583 176.870 0.504 0.000 1.092 68 L CA 2.165 57.262 54.840 0.428 0.000 0.759 68 L CB -1.379 40.831 42.059 0.251 0.000 0.903 68 L HN 0.512 nan 8.230 nan 0.000 0.435 69 H N -0.367 118.873 119.070 0.283 0.000 2.326 69 H HA -0.135 4.422 4.556 0.003 0.000 0.301 69 H C 2.509 177.972 175.328 0.224 0.000 1.081 69 H CA 1.914 58.112 56.048 0.250 0.000 1.334 69 H CB 0.233 30.082 29.762 0.145 0.000 1.385 69 H HN 0.360 nan 8.280 nan 0.000 0.504 70 S N -0.875 114.951 115.700 0.209 0.000 2.402 70 S HA -0.164 4.308 4.470 0.003 0.000 0.229 70 S C 2.124 176.786 174.600 0.102 0.000 1.021 70 S CA 0.997 59.242 58.200 0.075 0.000 0.974 70 S CB -0.752 62.510 63.200 0.103 0.000 0.800 70 S HN 0.340 nan 8.310 nan 0.000 0.484 71 F N 2.668 122.721 119.950 0.172 0.000 2.102 71 F HA 0.117 4.646 4.527 0.004 0.000 0.298 71 F C 2.734 178.427 175.800 -0.178 0.000 1.105 71 F CA 1.352 59.424 58.000 0.120 0.000 1.239 71 F CB -1.090 38.032 39.000 0.204 0.000 0.991 71 F HN 0.371 nan 8.300 nan 0.000 0.474 72 G N -0.832 108.017 108.800 0.082 0.000 2.442 72 G HA2 -0.245 3.717 3.960 0.003 0.000 0.219 72 G HA3 -0.245 3.717 3.960 0.003 0.000 0.219 72 G C 1.667 176.423 174.900 -0.239 0.000 1.141 72 G CA 0.786 45.708 45.100 -0.298 0.000 0.763 72 G HN 0.228 nan 8.290 nan 0.000 0.554 73 E N 0.608 120.732 120.200 -0.126 0.000 2.110 73 E HA -0.072 4.280 4.350 0.003 0.000 0.193 73 E C 2.762 179.361 176.600 -0.001 0.000 0.988 73 E CA 0.987 57.357 56.400 -0.049 0.000 0.804 73 E CB -0.594 28.975 29.700 -0.219 0.000 0.745 73 E HN 0.365 nan 8.360 nan 0.000 0.458 74 G N 0.666 109.402 108.800 -0.108 0.000 2.404 74 G HA2 -0.203 3.759 3.960 0.003 0.000 0.215 74 G HA3 -0.203 3.759 3.960 0.003 0.000 0.215 74 G C 1.833 176.671 174.900 -0.105 0.000 1.174 74 G CA 0.808 45.910 45.100 0.002 0.000 0.780 74 G HN 0.193 nan 8.290 nan 0.000 0.537 75 V N 0.553 120.270 119.914 -0.328 0.000 2.392 75 V HA -0.232 3.890 4.120 0.003 0.000 0.249 75 V C 2.383 178.170 176.094 -0.512 0.000 1.059 75 V CA 2.275 64.247 62.300 -0.546 0.000 1.051 75 V CB -0.680 30.514 31.823 -1.048 0.000 0.658 75 V HN 0.559 nan 8.190 nan 0.000 0.455 76 H N -1.932 116.985 119.070 -0.254 0.000 2.535 76 H HA 0.057 4.615 4.556 0.003 0.000 0.273 76 H C 0.815 175.815 175.328 -0.545 0.000 0.983 76 H CA 0.701 56.548 56.048 -0.335 0.000 1.238 76 H CB 0.116 29.694 29.762 -0.306 0.000 1.412 76 H HN 0.560 nan 8.280 nan 0.000 0.562 77 H N -0.088 118.940 119.070 -0.071 0.000 2.505 77 H HA 0.168 4.725 4.556 0.003 0.000 0.260 77 H C 0.848 176.130 175.328 -0.076 0.000 1.232 77 H CA -0.153 55.849 56.048 -0.076 0.000 0.991 77 H CB 0.110 29.805 29.762 -0.112 0.000 1.729 77 H HN 0.184 nan 8.280 nan 0.000 0.561 78 L N -0.231 120.968 121.223 -0.039 0.000 2.261 78 L HA -0.165 4.177 4.340 0.003 0.000 0.216 78 L C 1.126 177.984 176.870 -0.020 0.000 1.114 78 L CA 1.100 55.914 54.840 -0.042 0.000 0.777 78 L CB 0.051 42.058 42.059 -0.086 0.000 0.910 78 L HN 0.449 nan 8.230 nan 0.000 0.440 79 D N -0.575 119.818 120.400 -0.011 0.000 2.348 79 D HA -0.047 4.594 4.640 0.003 0.000 0.211 79 D C 0.869 177.169 176.300 -0.000 0.000 0.998 79 D CA 0.719 54.715 54.000 -0.008 0.000 0.873 79 D CB 0.132 40.925 40.800 -0.013 0.000 0.925 79 D HN 0.342 nan 8.370 nan 0.000 0.524 80 N N 0.672 119.381 118.700 0.015 0.000 2.673 80 N HA 0.079 4.820 4.740 0.003 0.000 0.265 80 N C 0.875 176.380 175.510 -0.009 0.000 1.709 80 N CA -0.059 52.986 53.050 -0.008 0.000 0.792 80 N CB 0.462 38.938 38.487 -0.018 0.000 1.286 80 N HN -0.093 nan 8.380 nan 0.000 0.506 81 L N 0.862 122.097 121.223 0.021 0.000 2.046 81 L HA -0.151 4.191 4.340 0.003 0.000 0.208 81 L C 1.989 178.923 176.870 0.107 0.000 1.077 81 L CA 1.381 56.285 54.840 0.107 0.000 0.747 81 L CB -0.167 41.942 42.059 0.084 0.000 0.896 81 L HN 0.277 nan 8.230 nan 0.000 0.432 82 K N 0.297 120.685 120.400 -0.019 0.000 2.057 82 K HA -0.101 4.221 4.320 0.003 0.000 0.207 82 K C 2.088 178.628 176.600 -0.099 0.000 1.049 82 K CA 1.352 57.573 56.287 -0.111 0.000 0.931 82 K CB -0.808 31.534 32.500 -0.264 0.000 0.714 82 K HN 0.330 nan 8.250 nan 0.000 0.440 83 G N 0.095 108.836 108.800 -0.097 0.000 2.402 83 G HA2 -0.216 3.746 3.960 0.003 0.000 0.216 83 G HA3 -0.216 3.746 3.960 0.003 0.000 0.216 83 G C 1.466 176.267 174.900 -0.165 0.000 1.162 83 G CA 1.236 46.268 45.100 -0.113 0.000 0.777 83 G HN 0.253 nan 8.290 nan 0.000 0.539 84 T N 0.903 115.321 114.554 -0.227 0.000 2.788 84 T HA -0.070 4.282 4.350 0.003 0.000 0.268 84 T C 1.673 176.036 174.700 -0.561 0.000 1.044 84 T CA 0.965 62.787 62.100 -0.463 0.000 1.139 84 T CB -0.271 68.237 68.868 -0.599 0.000 0.867 84 T HN 0.264 nan 8.240 nan 0.000 0.454 85 F N 0.548 120.389 119.950 -0.182 0.000 2.695 85 F HA 0.525 5.053 4.527 0.003 0.000 0.303 85 F C 2.111 177.822 175.800 -0.150 0.000 1.091 85 F CA -0.532 57.356 58.000 -0.187 0.000 1.300 85 F CB -0.440 38.413 39.000 -0.245 0.000 1.071 85 F HN 0.069 nan 8.300 nan 0.000 0.578 86 A N 0.708 123.526 122.820 -0.003 0.000 1.892 86 A HA -0.210 4.112 4.320 0.003 0.000 0.218 86 A C 2.485 180.065 177.584 -0.007 0.000 1.188 86 A CA 2.179 54.212 52.037 -0.007 0.000 0.631 86 A CB -1.094 17.888 19.000 -0.030 0.000 0.822 86 A HN 0.325 nan 8.150 nan 0.000 0.447 87 A N -0.725 122.080 122.820 -0.024 0.000 1.930 87 A HA 0.048 4.369 4.320 0.003 0.000 0.217 87 A C 2.153 179.747 177.584 0.017 0.000 1.175 87 A CA 1.381 53.409 52.037 -0.015 0.000 0.627 87 A CB -0.505 18.476 19.000 -0.030 0.000 0.815 87 A HN 0.476 nan 8.150 nan 0.000 0.443 88 L N -0.893 120.362 121.223 0.053 0.000 2.141 88 L HA -0.114 4.228 4.340 0.003 0.000 0.209 88 L C 2.872 179.831 176.870 0.147 0.000 1.094 88 L CA 1.255 56.184 54.840 0.147 0.000 0.763 88 L CB -0.332 41.833 42.059 0.178 0.000 0.908 88 L HN 0.487 nan 8.230 nan 0.000 0.437 89 S N -0.196 115.515 115.700 0.019 0.000 2.356 89 S HA -0.254 4.218 4.470 0.003 0.000 0.223 89 S C 1.938 176.489 174.600 -0.081 0.000 1.032 89 S CA 1.665 59.826 58.200 -0.065 0.000 1.005 89 S CB -0.062 63.104 63.200 -0.056 0.000 0.867 89 S HN 0.431 nan 8.310 nan 0.000 0.449 90 E N 0.002 120.168 120.200 -0.056 0.000 2.058 90 E HA -0.186 4.166 4.350 0.003 0.000 0.194 90 E C 2.112 178.655 176.600 -0.096 0.000 0.997 90 E CA 1.417 57.766 56.400 -0.085 0.000 0.801 90 E CB -0.277 29.391 29.700 -0.053 0.000 0.746 90 E HN 0.477 nan 8.360 nan 0.000 0.450 91 L N 0.547 121.738 121.223 -0.054 0.000 1.970 91 L HA -0.222 4.120 4.340 0.003 0.000 0.212 91 L C 2.032 178.805 176.870 -0.160 0.000 1.071 91 L CA 2.277 57.053 54.840 -0.106 0.000 0.751 91 L CB -0.683 41.315 42.059 -0.102 0.000 0.889 91 L HN 0.188 nan 8.230 nan 0.000 0.432 92 H N -1.693 117.336 119.070 -0.069 0.000 2.389 92 H HA -0.142 4.416 4.556 0.003 0.000 0.299 92 H C 2.353 177.663 175.328 -0.030 0.000 1.081 92 H CA 1.758 57.810 56.048 0.008 0.000 1.345 92 H CB -0.616 29.224 29.762 0.130 0.000 1.393 92 H HN 0.629 nan 8.280 nan 0.000 0.520 93 C N 0.434 119.654 119.300 -0.134 0.000 2.631 93 C HA -0.056 4.406 4.460 0.003 0.000 0.283 93 C C 2.227 176.993 174.990 -0.373 0.000 1.295 93 C CA 0.812 59.552 59.018 -0.463 0.000 1.697 93 C CB -0.395 26.686 27.740 -1.099 0.000 2.128 93 C HN 0.484 nan 8.230 nan 0.000 0.503 94 D N 0.571 120.775 120.400 -0.327 0.000 2.117 94 D HA -0.095 4.547 4.640 0.003 0.000 0.198 94 D C 2.095 178.130 176.300 -0.441 0.000 0.982 94 D CA 1.532 55.346 54.000 -0.311 0.000 0.828 94 D CB -0.388 40.322 40.800 -0.150 0.000 0.967 94 D HN 0.624 nan 8.370 nan 0.000 0.464 95 K N 0.196 120.409 120.400 -0.311 0.000 2.141 95 K HA 0.123 4.445 4.320 0.003 0.000 0.202 95 K C 2.013 178.500 176.600 -0.188 0.000 1.045 95 K CA 0.495 56.658 56.287 -0.207 0.000 0.971 95 K CB 0.009 32.439 32.500 -0.117 0.000 0.795 95 K HN 0.035 nan 8.250 nan 0.000 0.459 96 L N -0.684 120.435 121.223 -0.174 0.000 2.298 96 L HA 0.108 4.450 4.340 0.003 0.000 0.209 96 L C 0.046 177.044 176.870 0.212 0.000 1.084 96 L CA 0.129 54.981 54.840 0.021 0.000 0.816 96 L CB -0.343 41.683 42.059 -0.055 0.000 0.967 96 L HN 0.365 nan 8.230 nan 0.000 0.460 97 H N -0.544 118.647 119.070 0.203 0.000 2.819 97 H HA -0.095 4.463 4.556 0.003 0.000 0.315 97 H C -0.296 175.219 175.328 0.310 0.000 1.242 97 H CA 0.033 56.248 56.048 0.279 0.000 1.157 97 H CB -1.995 27.893 29.762 0.210 0.000 1.451 97 H HN 0.057 nan 8.280 nan 0.000 0.430 98 V N 1.425 121.511 119.914 0.288 0.000 2.508 98 V HA 0.002 4.123 4.120 0.003 0.000 0.281 98 V C 1.246 177.317 176.094 -0.038 0.000 1.041 98 V CA -0.162 62.141 62.300 0.005 0.000 1.016 98 V CB 1.631 33.345 31.823 -0.183 0.000 0.984 98 V HN 0.336 nan 8.190 nan 0.000 0.478 99 D N 7.320 127.660 120.400 -0.100 0.000 2.425 99 D HA 0.069 4.711 4.640 0.003 0.000 0.247 99 D C -1.525 174.438 176.300 -0.561 0.000 1.147 99 D CA -1.296 52.530 54.000 -0.289 0.000 0.879 99 D CB 2.029 42.732 40.800 -0.162 0.000 1.179 99 D HN 0.271 nan 8.370 nan 0.000 0.456 100 P HA -0.132 nan 4.420 nan 0.000 0.223 100 P C 0.921 177.943 177.300 -0.464 0.000 1.144 100 P CA 0.768 63.404 63.100 -0.772 0.000 0.783 100 P CB 0.308 31.867 31.700 -0.234 0.000 0.771 101 E N 0.434 120.460 120.200 -0.290 0.000 2.204 101 E HA -0.171 4.181 4.350 0.003 0.000 0.195 101 E C 1.721 178.252 176.600 -0.116 0.000 0.990 101 E CA 1.181 57.498 56.400 -0.139 0.000 0.821 101 E CB -0.862 28.778 29.700 -0.099 0.000 0.750 101 E HN 0.136 nan 8.360 nan 0.000 0.477 102 N N -0.307 118.278 118.700 -0.190 0.000 2.309 102 N HA -0.118 4.623 4.740 0.003 0.000 0.182 102 N C 1.274 176.790 175.510 0.010 0.000 1.018 102 N CA 0.832 53.834 53.050 -0.080 0.000 0.876 102 N CB -0.258 38.203 38.487 -0.043 0.000 0.972 102 N HN 0.229 nan 8.380 nan 0.000 0.434 103 F N 1.544 121.497 119.950 0.005 0.000 2.134 103 F HA -0.056 4.472 4.527 0.003 0.000 0.299 103 F C 2.561 178.369 175.800 0.014 0.000 1.097 103 F CA 0.601 58.591 58.000 -0.017 0.000 1.264 103 F CB -0.895 38.066 39.000 -0.065 0.000 1.001 103 F HN 0.009 nan 8.300 nan 0.000 0.479 104 R N 0.704 121.312 120.500 0.180 0.000 2.092 104 R HA -0.084 4.258 4.340 0.003 0.000 0.231 104 R C 2.060 178.406 176.300 0.077 0.000 1.119 104 R CA 1.131 57.300 56.100 0.115 0.000 0.970 104 R CB -0.588 29.754 30.300 0.070 0.000 0.864 104 R HN 0.302 nan 8.270 nan 0.000 0.440 105 L N 0.111 121.342 121.223 0.013 0.000 2.017 105 L HA -0.158 4.183 4.340 0.003 0.000 0.208 105 L C 2.291 179.182 176.870 0.035 0.000 1.073 105 L CA 0.842 55.628 54.840 -0.090 0.000 0.745 105 L CB -0.609 41.248 42.059 -0.336 0.000 0.894 105 L HN 0.275 nan 8.230 nan 0.000 0.432 106 L N 0.401 121.689 121.223 0.108 0.000 2.046 106 L HA -0.084 4.258 4.340 0.003 0.000 0.208 106 L C 2.346 179.320 176.870 0.173 0.000 1.077 106 L CA 2.134 57.075 54.840 0.168 0.000 0.747 106 L CB -1.185 41.009 42.059 0.226 0.000 0.896 106 L HN 0.146 nan 8.230 nan 0.000 0.432 107 G N -0.840 108.084 108.800 0.207 0.000 2.418 107 G HA2 -0.310 3.652 3.960 0.003 0.000 0.217 107 G HA3 -0.310 3.652 3.960 0.003 0.000 0.217 107 G C 1.462 176.442 174.900 0.134 0.000 1.158 107 G CA 0.820 46.048 45.100 0.213 0.000 0.771 107 G HN 0.444 nan 8.290 nan 0.000 0.545 108 N N 0.206 118.983 118.700 0.128 0.000 2.188 108 N HA -0.068 4.674 4.740 0.003 0.000 0.184 108 N C 2.343 177.920 175.510 0.111 0.000 1.018 108 N CA 0.839 53.962 53.050 0.122 0.000 0.858 108 N CB -0.423 38.135 38.487 0.118 0.000 0.989 108 N HN 0.176 nan 8.380 nan 0.000 0.426 109 V N 1.854 121.841 119.914 0.121 0.000 2.343 109 V HA -0.156 3.965 4.120 0.003 0.000 0.247 109 V C 2.411 178.526 176.094 0.035 0.000 1.051 109 V CA 1.029 63.392 62.300 0.107 0.000 1.036 109 V CB -0.471 31.440 31.823 0.147 0.000 0.654 109 V HN 0.338 nan 8.190 nan 0.000 0.451 110 L N -0.131 121.096 121.223 0.007 0.000 2.012 110 L HA -0.179 4.163 4.340 0.003 0.000 0.210 110 L C 2.473 179.282 176.870 -0.101 0.000 1.073 110 L CA 1.905 56.691 54.840 -0.088 0.000 0.748 110 L CB -0.260 41.672 42.059 -0.213 0.000 0.891 110 L HN 0.217 nan 8.230 nan 0.000 0.431 111 V N -0.444 119.458 119.914 -0.021 0.000 2.332 111 V HA -0.281 3.841 4.120 0.003 0.000 0.248 111 V C 2.563 178.614 176.094 -0.071 0.000 1.055 111 V CA 1.647 63.953 62.300 0.009 0.000 1.038 111 V CB -0.328 31.603 31.823 0.179 0.000 0.651 111 V HN 0.306 nan 8.190 nan 0.000 0.450 112 V N -0.425 119.483 119.914 -0.010 0.000 2.407 112 V HA -0.198 3.923 4.120 0.003 0.000 0.248 112 V C 2.374 178.423 176.094 -0.076 0.000 1.055 112 V CA 1.739 64.031 62.300 -0.014 0.000 1.049 112 V CB -0.330 31.510 31.823 0.028 0.000 0.662 112 V HN 0.421 nan 8.190 nan 0.000 0.455 113 V N -0.241 119.626 119.914 -0.078 0.000 2.358 113 V HA -0.224 3.898 4.120 0.003 0.000 0.246 113 V C 2.294 178.342 176.094 -0.077 0.000 1.047 113 V CA 1.759 64.038 62.300 -0.035 0.000 1.035 113 V CB -0.510 31.291 31.823 -0.037 0.000 0.658 113 V HN 0.438 nan 8.190 nan 0.000 0.452 114 L N 0.161 121.210 121.223 -0.290 0.000 2.046 114 L HA -0.178 4.164 4.340 0.003 0.000 0.208 114 L C 2.761 179.296 176.870 -0.558 0.000 1.077 114 L CA 1.618 56.188 54.840 -0.449 0.000 0.747 114 L CB -0.842 40.746 42.059 -0.785 0.000 0.896 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 A N -0.021 122.391 122.820 -0.680 0.000 1.877 115 A HA -0.253 4.069 4.320 0.003 0.000 0.216 115 A C 2.441 179.961 177.584 -0.107 0.000 1.186 115 A CA 1.792 53.646 52.037 -0.304 0.000 0.620 115 A CB -0.589 18.402 19.000 -0.016 0.000 0.822 115 A HN 0.317 nan 8.150 nan 0.000 0.443 116 R N -1.270 119.157 120.500 -0.122 0.000 2.091 116 R HA -0.167 4.174 4.340 0.003 0.000 0.238 116 R C 2.135 178.282 176.300 -0.255 0.000 1.136 116 R CA 1.782 57.789 56.100 -0.155 0.000 0.959 116 R CB -0.386 29.810 30.300 -0.173 0.000 0.856 116 R HN 0.750 nan 8.270 nan 0.000 0.437 117 H N -1.726 117.156 119.070 -0.313 0.000 2.403 117 H HA -0.070 4.488 4.556 0.003 0.000 0.298 117 H C 1.370 176.321 175.328 -0.629 0.000 1.059 117 H CA 1.277 57.014 56.048 -0.519 0.000 1.363 117 H CB 0.149 29.456 29.762 -0.758 0.000 1.410 117 H HN 0.229 nan 8.280 nan 0.000 0.528 118 F N 0.228 120.154 119.950 -0.040 0.000 2.746 118 F HA 0.205 4.733 4.527 0.001 0.000 0.297 118 F C 1.892 177.714 175.800 0.036 0.000 1.113 118 F CA 0.496 58.495 58.000 -0.002 0.000 1.367 118 F CB 0.181 39.186 39.000 0.008 0.000 1.111 118 F HN 0.209 nan 8.300 nan 0.000 0.590 119 G N 0.989 109.868 108.800 0.131 0.000 2.596 119 G HA2 -0.374 3.588 3.960 0.003 0.000 0.295 119 G HA3 -0.374 3.588 3.960 0.003 0.000 0.295 119 G C 1.325 176.327 174.900 0.170 0.000 1.240 119 G CA 0.405 45.570 45.100 0.108 0.000 0.985 119 G HN 0.138 nan 8.290 nan 0.000 0.555 120 K N 0.992 121.464 120.400 0.120 0.000 2.360 120 K HA -0.064 4.257 4.320 0.003 0.000 0.201 120 K C 1.911 178.584 176.600 0.122 0.000 1.046 120 K CA 1.543 57.893 56.287 0.106 0.000 0.940 120 K CB -0.310 32.230 32.500 0.068 0.000 0.748 120 K HN 0.505 nan 8.250 nan 0.000 0.465 121 D N -0.435 120.064 120.400 0.165 0.000 2.317 121 D HA -0.095 4.546 4.640 0.003 0.000 0.211 121 D C 0.179 176.592 176.300 0.190 0.000 0.966 121 D CA 0.336 54.429 54.000 0.157 0.000 0.876 121 D CB -0.073 40.834 40.800 0.177 0.000 0.927 121 D HN 0.023 nan 8.370 nan 0.000 0.519 122 F N 2.715 122.711 119.950 0.077 0.000 2.541 122 F HA 0.119 4.647 4.527 0.002 0.000 0.351 122 F C 0.762 176.588 175.800 0.044 0.000 1.209 122 F CA -0.835 57.194 58.000 0.048 0.000 1.277 122 F CB -0.407 38.641 39.000 0.081 0.000 1.632 122 F HN -0.292 nan 8.300 nan 0.000 0.619 123 T N 2.257 116.742 114.554 -0.116 0.000 2.856 123 T HA 0.176 4.528 4.350 0.003 0.000 0.306 123 T C -1.620 172.955 174.700 -0.208 0.000 1.062 123 T CA -1.369 60.665 62.100 -0.111 0.000 1.083 123 T CB 1.150 69.977 68.868 -0.069 0.000 0.984 123 T HN 0.233 nan 8.240 nan 0.000 0.542 124 P HA -0.074 nan 4.420 nan 0.000 0.217 124 P C 1.188 178.416 177.300 -0.119 0.000 1.148 124 P CA 1.080 64.122 63.100 -0.097 0.000 0.828 124 P CB 0.051 31.728 31.700 -0.038 0.000 0.783 125 E N -0.910 119.227 120.200 -0.106 0.000 2.072 125 E HA -0.120 4.231 4.350 0.003 0.000 0.190 125 E C 1.830 178.361 176.600 -0.116 0.000 0.982 125 E CA 0.685 57.033 56.400 -0.086 0.000 0.803 125 E CB -1.197 28.468 29.700 -0.058 0.000 0.755 125 E HN 0.107 nan 8.360 nan 0.000 0.453 126 L N 0.952 122.065 121.223 -0.183 0.000 2.093 126 L HA -0.146 4.195 4.340 0.003 0.000 0.208 126 L C 2.298 178.997 176.870 -0.285 0.000 1.085 126 L CA 1.800 56.526 54.840 -0.191 0.000 0.755 126 L CB -0.518 41.416 42.059 -0.209 0.000 0.904 126 L HN 0.144 nan 8.230 nan 0.000 0.435 127 Q N -0.713 118.736 119.800 -0.584 0.000 2.084 127 Q HA -0.213 4.129 4.340 0.003 0.000 0.202 127 Q C 2.124 178.087 176.000 -0.062 0.000 0.978 127 Q CA 1.869 57.387 55.803 -0.474 0.000 0.844 127 Q CB -0.204 28.316 28.738 -0.363 0.000 0.898 127 Q HN 0.604 nan 8.270 nan 0.000 0.426 128 A N 0.178 122.955 122.820 -0.072 0.000 1.908 128 A HA -0.200 4.122 4.320 0.003 0.000 0.218 128 A C 2.256 179.842 177.584 0.003 0.000 1.181 128 A CA 1.890 53.919 52.037 -0.013 0.000 0.627 128 A CB -0.730 18.255 19.000 -0.026 0.000 0.818 128 A HN 0.483 nan 8.150 nan 0.000 0.445 129 S N -1.338 114.351 115.700 -0.018 0.000 2.356 129 S HA -0.165 4.307 4.470 0.003 0.000 0.223 129 S C 1.805 176.359 174.600 -0.078 0.000 1.032 129 S CA 1.531 59.694 58.200 -0.061 0.000 1.005 129 S CB -0.629 62.510 63.200 -0.100 0.000 0.867 129 S HN 0.643 nan 8.310 nan 0.000 0.449 130 Y N 2.246 122.562 120.300 0.027 0.000 2.333 130 Y HA -0.098 4.454 4.550 0.003 0.000 0.290 130 Y C 2.757 178.721 175.900 0.107 0.000 1.144 130 Y CA 0.971 59.137 58.100 0.110 0.000 1.228 130 Y CB -0.217 38.391 38.460 0.246 0.000 0.985 130 Y HN 0.224 nan 8.280 nan 0.000 0.542 131 Q N 0.353 120.265 119.800 0.186 0.000 2.167 131 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 131 Q C 1.923 177.977 176.000 0.089 0.000 0.970 131 Q CA 1.197 57.085 55.803 0.141 0.000 0.855 131 Q CB -0.202 28.599 28.738 0.106 0.000 0.911 131 Q HN 0.542 nan 8.270 nan 0.000 0.438 132 K N 0.139 120.564 120.400 0.042 0.000 2.057 132 K HA -0.063 4.259 4.320 0.003 0.000 0.206 132 K C 2.253 178.855 176.600 0.002 0.000 1.050 132 K CA 1.201 57.493 56.287 0.009 0.000 0.935 132 K CB -0.129 32.356 32.500 -0.024 0.000 0.715 132 K HN -0.017 nan 8.250 nan 0.000 0.439 133 V N 1.942 121.843 119.914 -0.022 0.000 2.255 133 V HA -0.248 3.874 4.120 0.003 0.000 0.247 133 V C 2.535 178.687 176.094 0.097 0.000 1.051 133 V CA 2.066 64.357 62.300 -0.015 0.000 1.018 133 V CB -0.791 30.956 31.823 -0.126 0.000 0.641 133 V HN 0.245 nan 8.190 nan 0.000 0.445 134 V N -0.444 119.583 119.914 0.188 0.000 2.407 134 V HA -0.169 3.953 4.120 0.003 0.000 0.248 134 V C 2.489 178.661 176.094 0.130 0.000 1.055 134 V CA 1.960 64.413 62.300 0.255 0.000 1.049 134 V CB -1.481 30.507 31.823 0.275 0.000 0.662 134 V HN 0.402 nan 8.190 nan 0.000 0.455 135 A N 1.455 124.329 122.820 0.090 0.000 1.877 135 A HA 0.052 4.374 4.320 0.003 0.000 0.216 135 A C 2.435 180.028 177.584 0.015 0.000 1.186 135 A CA 2.038 54.109 52.037 0.057 0.000 0.620 135 A CB -1.566 17.464 19.000 0.051 0.000 0.822 135 A HN 0.716 nan 8.150 nan 0.000 0.443 136 G N -0.599 108.198 108.800 -0.005 0.000 2.418 136 G HA2 -0.122 3.840 3.960 0.003 0.000 0.217 136 G HA3 -0.122 3.840 3.960 0.003 0.000 0.217 136 G C 1.512 176.335 174.900 -0.129 0.000 1.158 136 G CA 1.285 46.361 45.100 -0.041 0.000 0.771 136 G HN 0.321 nan 8.290 nan 0.000 0.545 137 V N 1.501 121.295 119.914 -0.199 0.000 2.307 137 V HA -0.106 4.016 4.120 0.003 0.000 0.245 137 V C 3.331 179.109 176.094 -0.526 0.000 1.045 137 V CA 1.969 63.938 62.300 -0.551 0.000 1.024 137 V CB -0.842 30.529 31.823 -0.753 0.000 0.651 137 V HN 0.475 nan 8.190 nan 0.000 0.449 138 A N 0.592 123.272 122.820 -0.234 0.000 1.908 138 A HA -0.245 4.077 4.320 0.003 0.000 0.218 138 A C 2.058 179.622 177.584 -0.034 0.000 1.181 138 A CA 2.133 54.118 52.037 -0.087 0.000 0.627 138 A CB -0.676 18.376 19.000 0.086 0.000 0.818 138 A HN 0.612 nan 8.150 nan 0.000 0.445 139 N N 0.541 119.230 118.700 -0.018 0.000 2.120 139 N HA -0.097 4.645 4.740 0.003 0.000 0.188 139 N C 1.848 177.365 175.510 0.012 0.000 1.024 139 N CA 1.641 54.729 53.050 0.064 0.000 0.852 139 N CB -0.668 37.869 38.487 0.083 0.000 1.003 139 N HN 0.471 nan 8.380 nan 0.000 0.424 140 A N 0.819 123.567 122.820 -0.120 0.000 2.015 140 A HA 0.010 4.332 4.320 0.003 0.000 0.219 140 A C 2.297 179.780 177.584 -0.169 0.000 1.163 140 A CA 0.776 52.737 52.037 -0.127 0.000 0.646 140 A CB -0.523 18.407 19.000 -0.116 0.000 0.806 140 A HN 0.211 nan 8.150 nan 0.000 0.448 141 L N -1.352 119.648 121.223 -0.373 0.000 2.341 141 L HA 0.004 4.345 4.340 0.003 0.000 0.214 141 L C 2.676 179.415 176.870 -0.219 0.000 1.115 141 L CA 0.709 55.236 54.840 -0.521 0.000 0.820 141 L CB -0.149 41.216 42.059 -1.156 0.000 0.944 141 L HN 0.411 nan 8.230 nan 0.000 0.452 142 A N -1.672 121.158 122.820 0.017 0.000 2.208 142 A HA -0.156 4.165 4.320 0.003 0.000 0.209 142 A C 1.752 179.165 177.584 -0.285 0.000 1.161 142 A CA 0.404 52.552 52.037 0.184 0.000 0.782 142 A CB -0.551 18.567 19.000 0.196 0.000 0.816 142 A HN 0.391 nan 8.150 nan 0.000 0.477 143 H N 1.427 120.321 119.070 -0.293 0.000 2.267 143 H HA -0.154 4.404 4.556 0.003 0.000 0.291 143 H C 0.980 176.183 175.328 -0.208 0.000 1.094 143 H CA 2.249 58.149 56.048 -0.246 0.000 1.227 143 H CB 0.147 29.854 29.762 -0.092 0.000 1.351 143 H HN 0.213 nan 8.280 nan 0.000 0.483 144 K N 0.182 120.425 120.400 -0.263 0.000 2.668 144 K HA -0.061 4.261 4.320 0.003 0.000 0.204 144 K C 0.362 176.804 176.600 -0.263 0.000 1.016 144 K CA 0.319 56.447 56.287 -0.265 0.000 1.131 144 K CB -0.137 32.236 32.500 -0.210 0.000 0.891 144 K HN 0.498 nan 8.250 nan 0.000 0.499 145 Y N -0.764 119.426 120.300 -0.184 0.000 2.483 145 Y HA 0.155 4.707 4.550 0.003 0.000 0.258 145 Y C 1.052 176.983 175.900 0.051 0.000 1.083 145 Y CA -0.594 57.467 58.100 -0.065 0.000 1.283 145 Y CB 0.218 38.636 38.460 -0.070 0.000 1.178 145 Y HN 0.177 nan 8.280 nan 0.000 0.515 146 H N 0.000 119.100 119.070 0.051 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 146 H CB 0.000 29.692 29.762 -0.117 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496