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 3hjp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVEIGEKAPE IELVDTDLKK VKIPSDFKGK VVVLAFYPAA FTSVSTKEMS DATA SEQUENCE TFRDSMAKFN EVNAVVIGIS VDPPFSNKAF KEQNKINFTI VSDFNREAVK DATA SEQUENCE AYGVAGELPI LKGYVLAKRS VFVIDKNGIV RYKWVSEDPT KEPNYDEIKD DATA SEQUENCE VVTKLSLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 V N 2.697 122.557 119.914 -0.089 0.000 2.513 2 V HA 0.658 4.767 4.120 -0.018 0.000 0.299 2 V C -0.563 175.562 176.094 0.052 0.000 1.035 2 V CA -0.405 61.846 62.300 -0.080 0.000 0.889 2 V CB 1.823 33.526 31.823 -0.201 0.000 0.988 2 V HN 0.853 nan 8.190 nan 0.000 0.440 3 E N 2.634 122.857 120.200 0.038 0.000 2.343 3 E HA 0.496 4.835 4.350 -0.018 0.000 0.270 3 E C -1.020 175.621 176.600 0.069 0.000 0.895 3 E CA -1.020 55.413 56.400 0.055 0.000 0.767 3 E CB 2.292 32.003 29.700 0.018 0.000 1.248 3 E HN 0.441 nan 8.360 nan 0.000 0.440 4 I N 1.915 122.528 120.570 0.071 0.000 2.826 4 I HA -0.078 4.081 4.170 -0.018 0.000 0.295 4 I C 1.501 177.652 176.117 0.057 0.000 1.213 4 I CA 1.716 63.062 61.300 0.077 0.000 1.436 4 I CB -0.443 37.593 38.000 0.061 0.000 1.348 4 I HN 1.015 nan 8.210 nan 0.000 0.570 5 G N 5.362 114.200 108.800 0.063 0.000 2.279 5 G HA2 -0.200 3.749 3.960 -0.018 0.000 0.223 5 G HA3 -0.200 3.749 3.960 -0.018 0.000 0.223 5 G C 0.316 175.237 174.900 0.035 0.000 1.015 5 G CA -0.228 44.899 45.100 0.045 0.000 0.621 5 G HN 0.580 nan 8.290 nan 0.000 0.506 6 E N 0.960 121.179 120.200 0.031 0.000 2.342 6 E HA 0.490 4.829 4.350 -0.018 0.000 0.257 6 E C 0.171 176.778 176.600 0.013 0.000 1.150 6 E CA -0.575 55.831 56.400 0.009 0.000 0.926 6 E CB 0.626 30.317 29.700 -0.014 0.000 1.074 6 E HN 0.171 nan 8.360 nan 0.000 0.449 7 K N 0.710 121.105 120.400 -0.007 0.000 2.218 7 K HA 0.288 4.597 4.320 -0.018 0.000 0.276 7 K C -0.490 176.090 176.600 -0.034 0.000 1.022 7 K CA -0.367 55.918 56.287 -0.003 0.000 0.946 7 K CB 1.272 33.766 32.500 -0.009 0.000 1.000 7 K HN 0.484 nan 8.250 nan 0.000 0.468 8 A N 4.829 127.648 122.820 -0.002 0.000 2.492 8 A HA 0.216 4.526 4.320 -0.018 0.000 0.254 8 A C -2.133 175.389 177.584 -0.103 0.000 1.091 8 A CA -1.159 50.858 52.037 -0.033 0.000 0.768 8 A CB -0.453 18.622 19.000 0.126 0.000 1.028 8 A HN 0.370 nan 8.150 nan 0.000 0.498 9 P HA 0.078 nan 4.420 nan 0.000 0.261 9 P C -0.213 177.053 177.300 -0.058 0.000 1.183 9 P CA 0.365 63.301 63.100 -0.273 0.000 0.761 9 P CB 0.435 31.805 31.700 -0.551 0.000 0.785 10 E N 4.308 124.497 120.200 -0.019 0.000 2.299 10 E HA 0.280 4.619 4.350 -0.018 0.000 0.272 10 E C -0.721 175.903 176.600 0.041 0.000 1.043 10 E CA 0.336 56.755 56.400 0.031 0.000 0.895 10 E CB -0.215 29.491 29.700 0.010 0.000 1.011 10 E HN 0.276 nan 8.360 nan 0.000 0.432 11 I N 2.970 123.584 120.570 0.074 0.000 2.865 11 I HA 0.374 4.533 4.170 -0.018 0.000 0.302 11 I C -0.504 175.631 176.117 0.030 0.000 1.140 11 I CA -0.992 60.340 61.300 0.053 0.000 1.021 11 I CB 2.294 40.350 38.000 0.094 0.000 1.233 11 I HN 0.487 nan 8.210 nan 0.000 0.427 12 E N 5.557 125.756 120.200 -0.001 0.000 2.216 12 E HA 0.684 5.023 4.350 -0.018 0.000 0.260 12 E C -1.890 174.689 176.600 -0.035 0.000 0.880 12 E CA -0.444 55.952 56.400 -0.007 0.000 0.765 12 E CB 1.524 31.220 29.700 -0.006 0.000 1.174 12 E HN 0.482 nan 8.360 nan 0.000 0.417 13 L N 3.122 124.328 121.223 -0.030 0.000 2.327 13 L HA 0.606 4.936 4.340 -0.018 0.000 0.258 13 L C -0.362 176.509 176.870 0.001 0.000 1.024 13 L CA -1.490 53.319 54.840 -0.053 0.000 0.825 13 L CB 1.927 43.933 42.059 -0.088 0.000 1.386 13 L HN 0.399 nan 8.230 nan 0.000 0.417 14 V N -1.907 118.030 119.914 0.038 0.000 2.472 14 V HA 0.469 4.578 4.120 -0.018 0.000 0.290 14 V C -0.476 175.633 176.094 0.024 0.000 1.037 14 V CA -0.679 61.650 62.300 0.047 0.000 0.908 14 V CB 1.266 33.134 31.823 0.076 0.000 0.985 14 V HN 0.820 nan 8.190 nan 0.000 0.454 15 D N 2.855 123.263 120.400 0.013 0.000 2.440 15 D HA 0.143 4.772 4.640 -0.018 0.000 0.269 15 D C 1.404 177.693 176.300 -0.019 0.000 1.249 15 D CA 0.390 54.394 54.000 0.007 0.000 1.055 15 D CB 0.183 40.994 40.800 0.020 0.000 1.104 15 D HN 0.736 nan 8.370 nan 0.000 0.561 16 T N -3.837 110.708 114.554 -0.014 0.000 3.007 16 T HA -0.105 4.234 4.350 -0.018 0.000 0.270 16 T C 0.578 175.258 174.700 -0.034 0.000 1.107 16 T CA 0.828 62.912 62.100 -0.028 0.000 1.118 16 T CB -0.279 68.585 68.868 -0.006 0.000 0.889 16 T HN 0.315 nan 8.240 nan 0.000 0.506 17 D N 0.748 121.136 120.400 -0.020 0.000 2.395 17 D HA 0.258 4.887 4.640 -0.018 0.000 0.226 17 D C 0.494 176.786 176.300 -0.014 0.000 1.146 17 D CA -0.189 53.806 54.000 -0.008 0.000 0.830 17 D CB 0.362 41.163 40.800 0.002 0.000 0.958 17 D HN 0.098 nan 8.370 nan 0.000 0.501 18 L N -0.186 121.012 121.223 -0.043 0.000 4.232 18 L HA -0.280 4.049 4.340 -0.018 0.000 0.415 18 L C 0.268 177.135 176.870 -0.004 0.000 1.168 18 L CA 1.034 55.850 54.840 -0.041 0.000 0.966 18 L CB -1.730 40.310 42.059 -0.031 0.000 2.052 18 L HN 0.065 nan 8.230 nan 0.000 0.887 19 K N 0.182 120.584 120.400 0.003 0.000 2.098 19 K HA 0.425 4.734 4.320 -0.018 0.000 0.261 19 K C 0.453 177.064 176.600 0.018 0.000 0.987 19 K CA -0.828 55.467 56.287 0.012 0.000 0.916 19 K CB 1.223 33.731 32.500 0.014 0.000 1.039 19 K HN 0.032 nan 8.250 nan 0.000 0.455 20 K N 1.582 121.991 120.400 0.016 0.000 2.234 20 K HA 0.257 4.566 4.320 -0.018 0.000 0.282 20 K C -0.801 175.807 176.600 0.014 0.000 1.039 20 K CA -0.454 55.843 56.287 0.016 0.000 0.928 20 K CB 1.228 33.735 32.500 0.011 0.000 1.039 20 K HN 0.204 nan 8.250 nan 0.000 0.470 21 V N 4.353 124.283 119.914 0.027 0.000 2.407 21 V HA 0.205 4.314 4.120 -0.018 0.000 0.291 21 V C -0.477 175.647 176.094 0.051 0.000 1.018 21 V CA -0.958 61.375 62.300 0.054 0.000 0.842 21 V CB 1.338 33.231 31.823 0.116 0.000 0.996 21 V HN 0.652 nan 8.190 nan 0.000 0.426 22 K N 5.954 126.365 120.400 0.017 0.000 2.264 22 K HA 0.631 4.940 4.320 -0.018 0.000 0.277 22 K C -0.892 175.763 176.600 0.092 0.000 1.067 22 K CA -0.215 56.085 56.287 0.023 0.000 0.900 22 K CB 1.410 33.896 32.500 -0.024 0.000 1.124 22 K HN 0.556 nan 8.250 nan 0.000 0.469 23 I N 5.553 126.202 120.570 0.131 0.000 2.378 23 I HA 0.221 4.380 4.170 -0.018 0.000 0.291 23 I C -1.602 174.607 176.117 0.153 0.000 0.992 23 I CA -2.068 59.350 61.300 0.197 0.000 1.154 23 I CB 1.976 40.051 38.000 0.126 0.000 1.315 23 I HN 0.452 nan 8.210 nan 0.000 0.448 24 P HA 0.030 nan 4.420 nan 0.000 0.267 24 P C 1.169 178.565 177.300 0.160 0.000 1.289 24 P CA 0.154 63.384 63.100 0.217 0.000 0.866 24 P CB 0.492 32.297 31.700 0.175 0.000 1.309 25 S N 0.448 116.190 115.700 0.069 0.000 2.380 25 S HA -0.226 4.233 4.470 -0.018 0.000 0.229 25 S C 1.641 176.193 174.600 -0.081 0.000 1.043 25 S CA 1.654 59.856 58.200 0.003 0.000 1.038 25 S CB -1.450 61.741 63.200 -0.015 0.000 0.872 25 S HN 0.007 nan 8.310 nan 0.000 0.456 26 D N 1.362 121.640 120.400 -0.202 0.000 2.182 26 D HA -0.036 4.593 4.640 -0.018 0.000 0.201 26 D C 0.640 176.527 176.300 -0.689 0.000 0.986 26 D CA 0.978 54.656 54.000 -0.536 0.000 0.847 26 D CB -0.370 39.885 40.800 -0.908 0.000 0.942 26 D HN 0.628 nan 8.370 nan 0.000 0.467 27 F N 0.550 120.501 119.950 0.002 0.000 2.819 27 F HA 0.232 4.748 4.527 -0.018 0.000 0.294 27 F C 0.877 176.683 175.800 0.010 0.000 1.166 27 F CA -0.640 57.363 58.000 0.004 0.000 1.374 27 F CB -0.199 38.800 39.000 -0.002 0.000 0.956 27 F HN -0.396 nan 8.300 nan 0.000 0.509 28 K N 0.563 121.006 120.400 0.072 0.000 2.448 28 K HA 0.353 4.662 4.320 -0.018 0.000 0.278 28 K C 1.300 177.938 176.600 0.063 0.000 1.009 28 K CA 1.202 57.527 56.287 0.064 0.000 0.995 28 K CB 0.286 32.800 32.500 0.023 0.000 0.917 28 K HN 0.497 nan 8.250 nan 0.000 0.481 29 G N 3.010 111.849 108.800 0.066 0.000 2.254 29 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.225 29 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.225 29 G C -0.608 174.334 174.900 0.069 0.000 1.003 29 G CA 0.468 45.603 45.100 0.057 0.000 0.622 29 G HN 0.648 nan 8.290 nan 0.000 0.507 30 K N 0.088 120.546 120.400 0.096 0.000 2.435 30 K HA 0.782 5.091 4.320 -0.018 0.000 0.251 30 K C -0.428 176.224 176.600 0.086 0.000 0.954 30 K CA -1.012 55.330 56.287 0.092 0.000 0.820 30 K CB 2.914 35.478 32.500 0.107 0.000 1.292 30 K HN 0.150 nan 8.250 nan 0.000 0.436 31 V N 2.048 121.999 119.914 0.063 0.000 2.655 31 V HA 0.096 4.206 4.120 -0.018 0.000 0.300 31 V C -0.056 176.038 176.094 0.000 0.000 1.044 31 V CA -0.342 61.987 62.300 0.048 0.000 1.095 31 V CB 1.090 32.947 31.823 0.055 0.000 0.952 31 V HN 0.520 nan 8.190 nan 0.000 0.485 32 V N 5.160 125.059 119.914 -0.025 0.000 2.715 32 V HA 0.514 4.623 4.120 -0.018 0.000 0.310 32 V C -0.299 175.720 176.094 -0.125 0.000 1.054 32 V CA -0.611 61.604 62.300 -0.142 0.000 0.928 32 V CB 2.285 33.999 31.823 -0.182 0.000 1.007 32 V HN 0.556 nan 8.190 nan 0.000 0.437 33 V N 4.992 124.754 119.914 -0.253 0.000 2.349 33 V HA 0.354 4.463 4.120 -0.018 0.000 0.284 33 V C -0.649 175.268 176.094 -0.296 0.000 1.014 33 V CA -0.509 61.644 62.300 -0.245 0.000 0.826 33 V CB 1.415 32.984 31.823 -0.424 0.000 1.009 33 V HN 0.544 nan 8.190 nan 0.000 0.431 34 L N 4.783 125.942 121.223 -0.106 0.000 2.325 34 L HA 0.579 4.909 4.340 -0.018 0.000 0.284 34 L C 0.709 177.574 176.870 -0.008 0.000 1.089 34 L CA 0.109 54.877 54.840 -0.120 0.000 0.836 34 L CB 1.016 43.067 42.059 -0.013 0.000 1.184 34 L HN 0.732 nan 8.230 nan 0.000 0.444 35 A N 5.586 128.314 122.820 -0.153 0.000 2.511 35 A HA 0.514 4.823 4.320 -0.018 0.000 0.340 35 A C -0.578 177.106 177.584 0.167 0.000 1.396 35 A CA -0.459 51.602 52.037 0.041 0.000 0.887 35 A CB -0.515 18.401 19.000 -0.140 0.000 1.145 35 A HN 0.431 nan 8.150 nan 0.000 0.497 36 F N 2.180 122.237 119.950 0.177 0.000 2.456 36 F HA 0.436 4.951 4.527 -0.020 0.000 0.358 36 F C 0.419 176.368 175.800 0.249 0.000 1.095 36 F CA 0.477 58.555 58.000 0.129 0.000 1.216 36 F CB 0.531 39.586 39.000 0.092 0.000 1.125 36 F HN 0.614 nan 8.300 nan 0.000 0.549 37 Y N 2.530 122.995 120.300 0.276 0.000 2.499 37 Y HA 0.578 5.116 4.550 -0.019 0.000 0.347 37 Y C -2.653 173.353 175.900 0.176 0.000 0.987 37 Y CA -3.096 55.141 58.100 0.228 0.000 1.044 37 Y CB 0.866 39.457 38.460 0.218 0.000 1.245 37 Y HN 0.245 nan 8.280 nan 0.000 0.461 38 P HA -0.012 nan 4.420 nan 0.000 0.210 38 P C -0.445 176.955 177.300 0.168 0.000 1.189 38 P CA 2.380 65.584 63.100 0.173 0.000 0.920 38 P CB 0.144 31.953 31.700 0.181 0.000 0.782 39 A N -1.863 121.098 122.820 0.235 0.000 2.486 39 A HA 0.708 5.017 4.320 -0.018 0.000 0.300 39 A C -0.804 176.827 177.584 0.078 0.000 1.048 39 A CA -0.519 51.624 52.037 0.176 0.000 0.696 39 A CB 1.213 20.309 19.000 0.161 0.000 1.278 39 A HN 0.184 nan 8.150 nan 0.000 0.405 40 A N 0.449 123.206 122.820 -0.105 0.000 2.351 40 A HA 0.661 4.970 4.320 -0.018 0.000 0.257 40 A C 0.076 177.383 177.584 -0.462 0.000 1.087 40 A CA 0.221 51.726 52.037 -0.887 0.000 0.798 40 A CB -0.756 17.625 19.000 -1.031 0.000 1.033 40 A HN 1.780 nan 8.150 nan 0.000 0.488 41 F N -0.855 118.760 119.950 -0.558 0.000 2.999 41 F HA -0.203 4.314 4.527 -0.017 0.000 0.291 41 F C 0.873 176.673 175.800 -0.001 0.000 0.824 41 F CA 1.006 58.978 58.000 -0.048 0.000 1.255 41 F CB -2.161 36.838 39.000 -0.003 0.000 1.333 41 F HN 0.822 nan 8.300 nan 0.000 0.502 42 T N -3.273 111.345 114.554 0.107 0.000 2.824 42 T HA 0.533 4.872 4.350 -0.018 0.000 0.282 42 T C 0.950 175.727 174.700 0.128 0.000 0.993 42 T CA -0.189 61.981 62.100 0.117 0.000 0.967 42 T CB 1.940 70.867 68.868 0.097 0.000 0.960 42 T HN 0.253 nan 8.240 nan 0.000 0.441 43 S N 3.103 118.875 115.700 0.120 0.000 2.401 43 S HA -0.246 4.213 4.470 -0.018 0.000 0.236 43 S C 1.900 176.565 174.600 0.108 0.000 1.058 43 S CA 1.831 60.096 58.200 0.108 0.000 1.151 43 S CB -1.496 61.756 63.200 0.086 0.000 1.049 43 S HN 0.645 nan 8.310 nan 0.000 0.432 44 V N 1.811 121.790 119.914 0.108 0.000 2.332 44 V HA -0.158 3.951 4.120 -0.018 0.000 0.248 44 V C 2.965 179.141 176.094 0.137 0.000 1.055 44 V CA 2.178 64.549 62.300 0.118 0.000 1.038 44 V CB -1.325 30.573 31.823 0.127 0.000 0.651 44 V HN 0.604 nan 8.190 nan 0.000 0.450 45 S N -0.452 115.335 115.700 0.145 0.000 2.368 45 S HA -0.199 4.260 4.470 -0.018 0.000 0.225 45 S C 2.127 176.830 174.600 0.170 0.000 1.030 45 S CA 1.990 60.274 58.200 0.140 0.000 0.999 45 S CB -0.375 62.882 63.200 0.094 0.000 0.844 45 S HN 0.708 nan 8.310 nan 0.000 0.459 46 T N 1.555 116.238 114.554 0.215 0.000 2.746 46 T HA -0.101 4.238 4.350 -0.018 0.000 0.267 46 T C 1.824 176.572 174.700 0.081 0.000 1.039 46 T CA 1.304 63.532 62.100 0.212 0.000 1.142 46 T CB -0.163 68.826 68.868 0.202 0.000 0.866 46 T HN 0.359 nan 8.240 nan 0.000 0.444 47 K N 0.839 121.285 120.400 0.077 0.000 2.002 47 K HA -0.146 4.163 4.320 -0.018 0.000 0.209 47 K C 2.433 179.034 176.600 0.001 0.000 1.048 47 K CA 1.580 57.884 56.287 0.029 0.000 0.930 47 K CB -0.096 32.431 32.500 0.046 0.000 0.714 47 K HN 0.399 nan 8.250 nan 0.000 0.438 48 E N -0.127 120.116 120.200 0.071 0.000 2.058 48 E HA -0.221 4.118 4.350 -0.018 0.000 0.194 48 E C 1.983 178.627 176.600 0.073 0.000 0.997 48 E CA 1.314 57.767 56.400 0.089 0.000 0.801 48 E CB 0.062 29.893 29.700 0.217 0.000 0.746 48 E HN 0.227 nan 8.360 nan 0.000 0.450 49 M N 0.496 120.187 119.600 0.151 0.000 2.117 49 M HA -0.103 4.367 4.480 -0.018 0.000 0.262 49 M C 2.447 178.863 176.300 0.193 0.000 1.065 49 M CA 1.155 56.618 55.300 0.270 0.000 1.114 49 M CB -0.973 31.667 32.600 0.066 0.000 1.361 49 M HN 0.036 nan 8.290 nan 0.000 0.408 50 S N 0.211 115.922 115.700 0.018 0.000 2.382 50 S HA -0.117 4.342 4.470 -0.018 0.000 0.228 50 S C 1.990 176.561 174.600 -0.049 0.000 1.027 50 S CA 1.706 59.890 58.200 -0.027 0.000 0.991 50 S CB -0.308 62.856 63.200 -0.060 0.000 0.823 50 S HN 0.513 nan 8.310 nan 0.000 0.469 51 T N 1.507 115.957 114.554 -0.174 0.000 2.777 51 T HA 0.003 4.342 4.350 -0.018 0.000 0.266 51 T C 1.348 175.908 174.700 -0.232 0.000 1.040 51 T CA 1.041 62.919 62.100 -0.370 0.000 1.141 51 T CB -0.355 67.982 68.868 -0.884 0.000 0.868 51 T HN 0.307 nan 8.240 nan 0.000 0.444 52 F N 1.505 121.416 119.950 -0.066 0.000 2.186 52 F HA 0.081 4.594 4.527 -0.024 0.000 0.299 52 F C 2.494 178.357 175.800 0.106 0.000 1.090 52 F CA 0.538 58.510 58.000 -0.048 0.000 1.307 52 F CB -0.493 38.295 39.000 -0.353 0.000 1.019 52 F HN 0.012 nan 8.300 nan 0.000 0.489 53 R N 0.655 121.409 120.500 0.423 0.000 2.083 53 R HA -0.174 4.155 4.340 -0.018 0.000 0.237 53 R C 1.432 177.830 176.300 0.163 0.000 1.137 53 R CA 2.133 58.420 56.100 0.313 0.000 0.951 53 R CB -0.520 29.861 30.300 0.136 0.000 0.851 53 R HN 0.137 nan 8.270 nan 0.000 0.434 54 D N -0.080 120.369 120.400 0.083 0.000 2.348 54 D HA -0.057 4.572 4.640 -0.018 0.000 0.216 54 D C 1.065 177.395 176.300 0.049 0.000 0.970 54 D CA 1.180 55.200 54.000 0.033 0.000 0.889 54 D CB 0.303 41.085 40.800 -0.029 0.000 0.912 54 D HN 0.359 nan 8.370 nan 0.000 0.524 55 S N -1.015 114.758 115.700 0.122 0.000 2.602 55 S HA 0.162 4.621 4.470 -0.018 0.000 0.240 55 S C 1.516 176.289 174.600 0.288 0.000 0.992 55 S CA -0.406 57.879 58.200 0.141 0.000 0.971 55 S CB 0.211 63.492 63.200 0.135 0.000 0.855 55 S HN 0.015 nan 8.310 nan 0.000 0.481 56 M N 1.896 121.667 119.600 0.284 0.000 2.149 56 M HA -0.044 4.425 4.480 -0.018 0.000 0.261 56 M C 2.244 178.672 176.300 0.213 0.000 1.064 56 M CA 1.786 57.271 55.300 0.308 0.000 1.102 56 M CB -0.448 32.280 32.600 0.213 0.000 1.369 56 M HN 0.570 nan 8.290 nan 0.000 0.408 57 A N 0.527 123.415 122.820 0.114 0.000 1.917 57 A HA -0.242 4.067 4.320 -0.018 0.000 0.219 57 A C 2.041 179.638 177.584 0.023 0.000 1.182 57 A CA 2.178 54.249 52.037 0.056 0.000 0.633 57 A CB -0.637 18.377 19.000 0.024 0.000 0.819 57 A HN 0.587 nan 8.150 nan 0.000 0.448 58 K N -1.642 118.737 120.400 -0.035 0.000 2.148 58 K HA -0.045 4.265 4.320 -0.018 0.000 0.204 58 K C 1.529 178.018 176.600 -0.186 0.000 1.050 58 K CA 1.371 57.564 56.287 -0.158 0.000 0.942 58 K CB -0.271 32.054 32.500 -0.291 0.000 0.724 58 K HN 0.491 nan 8.250 nan 0.000 0.446 59 F N 1.734 121.685 119.950 0.003 0.000 2.259 59 F HA -0.074 4.448 4.527 -0.008 0.000 0.298 59 F C 1.907 177.703 175.800 -0.006 0.000 1.088 59 F CA 0.802 58.797 58.000 -0.008 0.000 1.358 59 F CB -0.234 38.755 39.000 -0.019 0.000 1.040 59 F HN 0.043 nan 8.300 nan 0.000 0.505 60 N N 0.339 119.140 118.700 0.170 0.000 2.216 60 N HA -0.132 4.597 4.740 -0.018 0.000 0.183 60 N C 1.706 177.254 175.510 0.063 0.000 1.017 60 N CA 1.017 54.130 53.050 0.103 0.000 0.861 60 N CB -0.471 38.065 38.487 0.081 0.000 0.986 60 N HN 0.395 nan 8.380 nan 0.000 0.428 61 E N 0.473 120.694 120.200 0.036 0.000 2.070 61 E HA -0.133 4.206 4.350 -0.018 0.000 0.197 61 E C 1.471 178.079 176.600 0.012 0.000 1.004 61 E CA 1.461 57.867 56.400 0.010 0.000 0.805 61 E CB 0.053 29.741 29.700 -0.018 0.000 0.744 61 E HN 0.299 nan 8.360 nan 0.000 0.451 62 V N -0.838 119.085 119.914 0.014 0.000 3.499 62 V HA 0.144 4.253 4.120 -0.018 0.000 0.308 62 V C 0.178 176.301 176.094 0.048 0.000 1.319 62 V CA 0.060 62.372 62.300 0.020 0.000 1.194 62 V CB -0.837 30.988 31.823 0.002 0.000 1.072 62 V HN 0.233 nan 8.190 nan 0.000 0.426 63 N N 1.172 119.908 118.700 0.059 0.000 2.667 63 N HA -0.181 4.548 4.740 -0.018 0.000 0.263 63 N C -0.351 175.205 175.510 0.075 0.000 1.038 63 N CA 0.989 54.079 53.050 0.066 0.000 0.749 63 N CB -1.147 37.372 38.487 0.053 0.000 0.892 63 N HN 1.183 nan 8.380 nan 0.000 0.546 64 A N 0.333 123.212 122.820 0.099 0.000 2.374 64 A HA 0.695 5.005 4.320 -0.018 0.000 0.305 64 A C -0.396 177.193 177.584 0.008 0.000 1.053 64 A CA -0.334 51.750 52.037 0.078 0.000 0.726 64 A CB 1.962 21.056 19.000 0.157 0.000 1.229 64 A HN 0.570 nan 8.150 nan 0.000 0.431 65 V N 3.176 123.024 119.914 -0.109 0.000 2.617 65 V HA 0.702 4.811 4.120 -0.018 0.000 0.298 65 V C -0.597 175.243 176.094 -0.424 0.000 1.048 65 V CA -0.280 61.880 62.300 -0.232 0.000 0.964 65 V CB 1.623 33.285 31.823 -0.268 0.000 1.004 65 V HN 0.738 nan 8.190 nan 0.000 0.466 66 V N 7.517 127.119 119.914 -0.520 0.000 2.459 66 V HA 0.541 4.650 4.120 -0.018 0.000 0.295 66 V C -0.164 175.592 176.094 -0.563 0.000 1.029 66 V CA -0.404 61.432 62.300 -0.773 0.000 0.874 66 V CB 1.570 32.629 31.823 -1.272 0.000 0.985 66 V HN 0.741 nan 8.190 nan 0.000 0.438 67 I N 3.758 124.017 120.570 -0.519 0.000 2.447 67 I HA 0.530 4.689 4.170 -0.018 0.000 0.287 67 I C 0.692 176.665 176.117 -0.240 0.000 1.023 67 I CA -0.407 60.716 61.300 -0.295 0.000 1.083 67 I CB 1.922 39.722 38.000 -0.333 0.000 1.245 67 I HN 0.710 nan 8.210 nan 0.000 0.434 68 G N 7.126 115.945 108.800 0.032 0.000 2.395 68 G HA2 0.733 4.682 3.960 -0.018 0.000 0.283 68 G HA3 0.733 4.682 3.960 -0.018 0.000 0.283 68 G C -0.622 174.307 174.900 0.048 0.000 1.178 68 G CA -0.311 44.904 45.100 0.192 0.000 0.837 68 G HN 0.529 nan 8.290 nan 0.000 0.518 69 I N 1.284 121.768 120.570 -0.145 0.000 2.569 69 I HA 0.520 4.679 4.170 -0.018 0.000 0.290 69 I C -0.132 175.626 176.117 -0.599 0.000 1.088 69 I CA -0.705 60.326 61.300 -0.448 0.000 1.047 69 I CB 2.394 39.827 38.000 -0.946 0.000 1.237 69 I HN 0.636 nan 8.210 nan 0.000 0.421 70 S N 3.391 118.760 115.700 -0.552 0.000 2.596 70 S HA 0.403 4.862 4.470 -0.018 0.000 0.270 70 S C 0.119 174.588 174.600 -0.218 0.000 1.155 70 S CA -0.589 57.279 58.200 -0.553 0.000 0.827 70 S CB 1.846 64.396 63.200 -1.084 0.000 1.130 70 S HN 0.634 nan 8.310 nan 0.000 0.467 71 V N -1.426 118.418 119.914 -0.116 0.000 3.630 71 V HA 0.254 4.363 4.120 -0.018 0.000 0.273 71 V C 0.099 176.238 176.094 0.076 0.000 1.248 71 V CA 0.171 62.456 62.300 -0.025 0.000 1.170 71 V CB -1.380 30.396 31.823 -0.078 0.000 0.899 71 V HN 0.746 nan 8.190 nan 0.000 0.457 72 D N 2.399 122.832 120.400 0.056 0.000 2.382 72 D HA 0.257 4.886 4.640 -0.018 0.000 0.240 72 D C -2.488 173.903 176.300 0.152 0.000 1.146 72 D CA -0.926 53.153 54.000 0.132 0.000 0.897 72 D CB 1.119 41.984 40.800 0.108 0.000 1.197 72 D HN 0.274 nan 8.370 nan 0.000 0.432 73 P HA 0.081 nan 4.420 nan 0.000 0.272 73 P C -2.001 175.319 177.300 0.035 0.000 1.223 73 P CA -0.968 62.212 63.100 0.134 0.000 0.784 73 P CB 0.219 32.064 31.700 0.242 0.000 0.923 74 P HA -0.180 nan 4.420 nan 0.000 0.215 74 P C 1.001 178.163 177.300 -0.230 0.000 1.153 74 P CA 1.619 64.549 63.100 -0.282 0.000 0.853 74 P CB -0.423 30.960 31.700 -0.529 0.000 0.788 75 F N -0.631 119.363 119.950 0.073 0.000 2.126 75 F HA -0.152 4.364 4.527 -0.017 0.000 0.299 75 F C 2.414 178.294 175.800 0.133 0.000 1.096 75 F CA 1.316 59.364 58.000 0.080 0.000 1.255 75 F CB -1.585 37.446 39.000 0.052 0.000 0.997 75 F HN -0.125 nan 8.300 nan 0.000 0.479 76 S N -0.370 115.535 115.700 0.340 0.000 2.387 76 S HA -0.126 4.333 4.470 -0.018 0.000 0.226 76 S C 1.683 176.487 174.600 0.340 0.000 1.026 76 S CA 0.936 59.355 58.200 0.365 0.000 0.972 76 S CB -0.519 62.884 63.200 0.339 0.000 0.814 76 S HN 0.428 nan 8.310 nan 0.000 0.477 77 N N 0.736 119.576 118.700 0.232 0.000 2.331 77 N HA -0.038 4.691 4.740 -0.018 0.000 0.180 77 N C 1.837 177.465 175.510 0.197 0.000 1.019 77 N CA 0.621 53.814 53.050 0.238 0.000 0.881 77 N CB 0.034 38.639 38.487 0.196 0.000 0.972 77 N HN 0.298 nan 8.380 nan 0.000 0.435 78 K N 1.080 121.570 120.400 0.150 0.000 2.001 78 K HA -0.067 4.243 4.320 -0.018 0.000 0.208 78 K C 2.017 178.693 176.600 0.128 0.000 1.048 78 K CA 1.189 57.537 56.287 0.101 0.000 0.932 78 K CB -0.081 32.477 32.500 0.097 0.000 0.715 78 K HN 0.074 nan 8.250 nan 0.000 0.437 79 A N 0.864 123.821 122.820 0.227 0.000 1.908 79 A HA -0.185 4.124 4.320 -0.018 0.000 0.218 79 A C 1.992 179.746 177.584 0.283 0.000 1.181 79 A CA 1.417 53.631 52.037 0.295 0.000 0.627 79 A CB -0.835 18.427 19.000 0.436 0.000 0.818 79 A HN 0.530 nan 8.150 nan 0.000 0.445 80 F N 0.857 120.770 119.950 -0.062 0.000 2.095 80 F HA -0.154 4.362 4.527 -0.019 0.000 0.298 80 F C 2.148 177.788 175.800 -0.267 0.000 1.104 80 F CA 2.150 59.829 58.000 -0.535 0.000 1.232 80 F CB -0.411 38.182 39.000 -0.678 0.000 0.987 80 F HN 0.258 nan 8.300 nan 0.000 0.475 81 K N 0.426 120.679 120.400 -0.245 0.000 1.985 81 K HA -0.219 4.090 4.320 -0.018 0.000 0.210 81 K C 2.018 178.447 176.600 -0.285 0.000 1.047 81 K CA 2.120 58.183 56.287 -0.373 0.000 0.932 81 K CB -0.394 31.973 32.500 -0.221 0.000 0.716 81 K HN 0.397 nan 8.250 nan 0.000 0.439 82 E N 0.398 120.518 120.200 -0.134 0.000 2.118 82 E HA -0.275 4.064 4.350 -0.018 0.000 0.195 82 E C 2.256 178.807 176.600 -0.081 0.000 0.992 82 E CA 1.327 57.676 56.400 -0.086 0.000 0.804 82 E CB -0.094 29.597 29.700 -0.016 0.000 0.741 82 E HN 0.439 nan 8.360 nan 0.000 0.458 83 Q N 0.646 120.414 119.800 -0.053 0.000 2.135 83 Q HA -0.114 4.215 4.340 -0.018 0.000 0.204 83 Q C 1.157 177.104 176.000 -0.088 0.000 0.981 83 Q CA 1.069 56.866 55.803 -0.010 0.000 0.856 83 Q CB 0.209 29.020 28.738 0.122 0.000 0.902 83 Q HN 0.151 nan 8.270 nan 0.000 0.425 84 N N 0.271 118.837 118.700 -0.223 0.000 2.251 84 N HA 0.012 4.741 4.740 -0.018 0.000 0.217 84 N C -0.780 174.601 175.510 -0.215 0.000 1.124 84 N CA 0.124 53.030 53.050 -0.240 0.000 0.843 84 N CB 0.845 39.091 38.487 -0.401 0.000 1.024 84 N HN 0.079 nan 8.380 nan 0.000 0.501 85 K N 0.449 120.742 120.400 -0.178 0.000 3.071 85 K HA -0.186 4.123 4.320 -0.018 0.000 0.262 85 K C 0.035 176.514 176.600 -0.203 0.000 0.977 85 K CA 0.586 56.783 56.287 -0.151 0.000 0.721 85 K CB -2.123 30.319 32.500 -0.097 0.000 1.293 85 K HN 0.439 nan 8.250 nan 0.000 0.475 86 I N 0.350 120.727 120.570 -0.321 0.000 2.519 86 I HA 0.006 4.165 4.170 -0.018 0.000 0.287 86 I C 1.177 177.030 176.117 -0.440 0.000 1.047 86 I CA 0.010 61.018 61.300 -0.486 0.000 1.381 86 I CB 0.608 38.137 38.000 -0.784 0.000 1.417 86 I HN 0.092 nan 8.210 nan 0.000 0.540 87 N N 3.715 122.161 118.700 -0.424 0.000 2.194 87 N HA 0.176 4.905 4.740 -0.018 0.000 0.231 87 N C -0.712 174.708 175.510 -0.150 0.000 1.247 87 N CA -0.292 52.620 53.050 -0.230 0.000 0.884 87 N CB 0.437 38.875 38.487 -0.082 0.000 1.146 87 N HN 0.419 nan 8.380 nan 0.000 0.516 88 F N -1.362 118.538 119.950 -0.083 0.000 2.461 88 F HA 0.658 5.177 4.527 -0.014 0.000 0.332 88 F C 0.688 176.432 175.800 -0.094 0.000 1.073 88 F CA -1.143 56.791 58.000 -0.109 0.000 1.017 88 F CB -0.231 38.662 39.000 -0.178 0.000 1.301 88 F HN -0.317 nan 8.300 nan 0.000 0.492 89 T N 2.029 116.675 114.554 0.153 0.000 2.907 89 T HA 0.449 4.788 4.350 -0.018 0.000 0.298 89 T C -0.161 174.612 174.700 0.122 0.000 1.017 89 T CA 0.001 62.144 62.100 0.070 0.000 1.118 89 T CB 0.323 69.222 68.868 0.051 0.000 0.948 89 T HN 0.428 nan 8.240 nan 0.000 0.531 90 I N 3.508 124.115 120.570 0.060 0.000 2.439 90 I HA 0.330 4.489 4.170 -0.018 0.000 0.283 90 I C -0.052 176.101 176.117 0.059 0.000 1.023 90 I CA -1.046 60.322 61.300 0.114 0.000 1.100 90 I CB 1.551 39.637 38.000 0.143 0.000 1.238 90 I HN 0.403 nan 8.210 nan 0.000 0.445 91 V N 2.460 122.383 119.914 0.016 0.000 2.713 91 V HA 0.590 4.699 4.120 -0.018 0.000 0.307 91 V C 0.094 176.166 176.094 -0.036 0.000 1.052 91 V CA -0.522 61.767 62.300 -0.019 0.000 0.967 91 V CB 1.754 33.544 31.823 -0.056 0.000 1.019 91 V HN 0.700 nan 8.190 nan 0.000 0.459 92 S N 1.264 116.964 115.700 0.001 0.000 2.429 92 S HA 0.347 4.806 4.470 -0.018 0.000 0.302 92 S C -0.208 174.379 174.600 -0.023 0.000 1.115 92 S CA -0.380 57.845 58.200 0.041 0.000 1.095 92 S CB 0.676 63.974 63.200 0.162 0.000 0.987 92 S HN 1.004 nan 8.310 nan 0.000 0.474 93 D N 4.750 125.100 120.400 -0.083 0.000 3.179 93 D HA 0.172 4.801 4.640 -0.018 0.000 0.267 93 D C 1.108 177.314 176.300 -0.157 0.000 1.348 93 D CA -0.823 53.069 54.000 -0.180 0.000 0.897 93 D CB -0.645 40.093 40.800 -0.104 0.000 1.062 93 D HN 0.626 nan 8.370 nan 0.000 0.494 94 F N -0.687 119.252 119.950 -0.017 0.000 2.373 94 F HA 0.007 4.523 4.527 -0.018 0.000 0.300 94 F C 1.109 176.911 175.800 0.002 0.000 1.080 94 F CA 0.543 58.545 58.000 0.002 0.000 1.417 94 F CB -0.490 38.524 39.000 0.022 0.000 1.070 94 F HN 0.007 nan 8.300 nan 0.000 0.546 95 N N 0.739 119.284 118.700 -0.258 0.000 2.214 95 N HA 0.050 4.779 4.740 -0.018 0.000 0.214 95 N C -0.046 175.404 175.510 -0.100 0.000 1.132 95 N CA 0.071 53.059 53.050 -0.102 0.000 0.856 95 N CB 0.158 38.552 38.487 -0.155 0.000 1.020 95 N HN 0.182 nan 8.380 nan 0.000 0.509 96 R N 0.039 120.474 120.500 -0.108 0.000 3.863 96 R HA -0.178 4.151 4.340 -0.018 0.000 0.313 96 R C 0.478 176.744 176.300 -0.057 0.000 1.202 96 R CA 0.564 56.620 56.100 -0.073 0.000 0.852 96 R CB -2.057 28.202 30.300 -0.069 0.000 1.292 96 R HN 0.327 nan 8.270 nan 0.000 0.519 97 E N 0.537 120.687 120.200 -0.084 0.000 2.077 97 E HA -0.043 4.296 4.350 -0.018 0.000 0.193 97 E C 2.066 178.672 176.600 0.010 0.000 0.989 97 E CA 1.586 57.954 56.400 -0.053 0.000 0.800 97 E CB -0.089 29.560 29.700 -0.085 0.000 0.746 97 E HN 0.542 nan 8.360 nan 0.000 0.452 98 A N 1.420 124.264 122.820 0.040 0.000 1.873 98 A HA -0.153 4.157 4.320 -0.018 0.000 0.215 98 A C 2.596 180.340 177.584 0.267 0.000 1.186 98 A CA 2.085 54.235 52.037 0.189 0.000 0.616 98 A CB -0.953 18.132 19.000 0.143 0.000 0.823 98 A HN 0.201 nan 8.150 nan 0.000 0.442 99 V N -1.609 118.407 119.914 0.171 0.000 2.392 99 V HA -0.269 3.840 4.120 -0.018 0.000 0.249 99 V C 2.032 178.105 176.094 -0.035 0.000 1.059 99 V CA 2.406 64.716 62.300 0.016 0.000 1.051 99 V CB -1.000 30.816 31.823 -0.011 0.000 0.658 99 V HN 0.522 nan 8.190 nan 0.000 0.455 100 K N 1.284 121.675 120.400 -0.015 0.000 2.062 100 K HA 0.120 4.429 4.320 -0.018 0.000 0.205 100 K C 2.495 179.067 176.600 -0.046 0.000 1.051 100 K CA 1.401 57.665 56.287 -0.039 0.000 0.941 100 K CB -0.579 31.898 32.500 -0.038 0.000 0.719 100 K HN 0.544 nan 8.250 nan 0.000 0.440 101 A N 0.545 123.352 122.820 -0.020 0.000 1.940 101 A HA -0.166 4.143 4.320 -0.018 0.000 0.219 101 A C 1.447 178.888 177.584 -0.239 0.000 1.176 101 A CA 1.352 53.332 52.037 -0.096 0.000 0.631 101 A CB -0.556 18.415 19.000 -0.048 0.000 0.814 101 A HN 0.320 nan 8.150 nan 0.000 0.446 102 Y N -0.612 119.566 120.300 -0.202 0.000 2.466 102 Y HA 0.356 4.894 4.550 -0.020 0.000 0.272 102 Y C 1.639 177.401 175.900 -0.231 0.000 1.169 102 Y CA -0.058 57.837 58.100 -0.341 0.000 1.285 102 Y CB -0.150 37.947 38.460 -0.605 0.000 1.078 102 Y HN 0.416 nan 8.280 nan 0.000 0.523 103 G N 1.096 109.849 108.800 -0.079 0.000 2.350 103 G HA2 -0.216 3.734 3.960 -0.018 0.000 0.298 103 G HA3 -0.216 3.734 3.960 -0.018 0.000 0.298 103 G C 0.291 175.151 174.900 -0.068 0.000 1.037 103 G CA 0.709 45.770 45.100 -0.064 0.000 1.074 103 G HN 0.713 nan 8.290 nan 0.000 0.511 104 V N -3.804 116.033 119.914 -0.129 0.000 3.172 104 V HA 0.805 4.914 4.120 -0.018 0.000 0.343 104 V C 0.930 176.935 176.094 -0.149 0.000 1.429 104 V CA 0.328 62.528 62.300 -0.168 0.000 1.149 104 V CB 0.062 31.704 31.823 -0.302 0.000 1.106 104 V HN 1.707 nan 8.190 nan 0.000 0.526 105 A N 0.359 123.113 122.820 -0.109 0.000 2.425 105 A HA 0.876 5.185 4.320 -0.018 0.000 0.249 105 A C 0.640 178.180 177.584 -0.073 0.000 1.084 105 A CA 0.691 52.676 52.037 -0.087 0.000 0.781 105 A CB 0.429 19.384 19.000 -0.074 0.000 1.019 105 A HN 1.350 nan 8.150 nan 0.000 0.490 106 G N 0.342 109.102 108.800 -0.066 0.000 2.782 106 G HA2 0.629 4.578 3.960 -0.018 0.000 0.304 106 G HA3 0.629 4.578 3.960 -0.018 0.000 0.304 106 G C -1.404 173.477 174.900 -0.033 0.000 1.315 106 G CA -0.508 44.565 45.100 -0.046 0.000 0.791 106 G HN 0.675 nan 8.290 nan 0.000 0.519 107 E N -0.518 119.679 120.200 -0.005 0.000 2.343 107 E HA 0.344 4.683 4.350 -0.018 0.000 0.278 107 E C -1.079 175.551 176.600 0.050 0.000 0.910 107 E CA -0.609 55.808 56.400 0.028 0.000 0.757 107 E CB 2.843 32.559 29.700 0.026 0.000 1.218 107 E HN 0.257 nan 8.360 nan 0.000 0.435 108 L N 3.548 124.825 121.223 0.090 0.000 2.305 108 L HA 0.229 4.558 4.340 -0.018 0.000 0.281 108 L C -1.646 175.262 176.870 0.063 0.000 1.085 108 L CA -1.678 53.210 54.840 0.080 0.000 0.813 108 L CB 0.852 42.975 42.059 0.107 0.000 1.157 108 L HN 0.305 nan 8.230 nan 0.000 0.436 109 P HA -0.126 nan 4.420 nan 0.000 0.220 109 P C 1.376 178.697 177.300 0.035 0.000 1.148 109 P CA 1.055 64.176 63.100 0.034 0.000 0.803 109 P CB 0.305 32.020 31.700 0.025 0.000 0.782 110 I N -1.424 119.169 120.570 0.038 0.000 3.646 110 I HA 0.047 4.207 4.170 -0.018 0.000 0.301 110 I C 0.034 176.168 176.117 0.029 0.000 1.276 110 I CA 0.346 61.664 61.300 0.030 0.000 1.254 110 I CB 0.203 38.220 38.000 0.029 0.000 1.020 110 I HN -0.169 nan 8.210 nan 0.000 0.473 111 L N 1.064 122.314 121.223 0.045 0.000 2.408 111 L HA 0.282 4.611 4.340 -0.018 0.000 0.260 111 L C -0.750 176.173 176.870 0.089 0.000 1.305 111 L CA -0.376 54.493 54.840 0.048 0.000 0.850 111 L CB 0.328 42.401 42.059 0.023 0.000 1.004 111 L HN -0.121 nan 8.230 nan 0.000 0.506 112 K N 1.493 121.933 120.400 0.068 0.000 2.258 112 K HA 0.661 4.970 4.320 -0.018 0.000 0.264 112 K C 1.110 177.765 176.600 0.091 0.000 1.007 112 K CA 0.406 56.736 56.287 0.071 0.000 0.941 112 K CB 0.668 33.195 32.500 0.045 0.000 0.966 112 K HN 0.713 nan 8.250 nan 0.000 0.480 113 G N 1.017 109.870 108.800 0.088 0.000 2.195 113 G HA2 -0.298 3.651 3.960 -0.018 0.000 0.246 113 G HA3 -0.298 3.651 3.960 -0.018 0.000 0.246 113 G C -0.644 174.344 174.900 0.147 0.000 0.984 113 G CA -0.008 45.147 45.100 0.092 0.000 0.633 113 G HN 0.577 nan 8.290 nan 0.000 0.525 114 Y N 1.795 122.106 120.300 0.020 0.000 2.434 114 Y HA 0.573 5.112 4.550 -0.018 0.000 0.341 114 Y C 0.206 176.119 175.900 0.022 0.000 0.965 114 Y CA -1.143 56.972 58.100 0.025 0.000 1.205 114 Y CB 1.364 39.841 38.460 0.028 0.000 1.121 114 Y HN 0.123 nan 8.280 nan 0.000 0.507 115 V N 8.558 128.267 119.914 -0.342 0.000 2.353 115 V HA 0.242 4.351 4.120 -0.018 0.000 0.264 115 V C -0.380 175.445 176.094 -0.449 0.000 1.049 115 V CA -0.353 61.775 62.300 -0.288 0.000 0.896 115 V CB -0.278 31.444 31.823 -0.169 0.000 1.025 115 V HN 0.607 nan 8.190 nan 0.000 0.475 116 L N 3.632 124.670 121.223 -0.308 0.000 2.257 116 L HA 1.047 5.376 4.340 -0.018 0.000 0.257 116 L C 0.197 177.018 176.870 -0.082 0.000 1.033 116 L CA -1.412 53.294 54.840 -0.223 0.000 0.835 116 L CB 0.882 42.864 42.059 -0.130 0.000 1.398 116 L HN 0.445 nan 8.230 nan 0.000 0.429 117 A N 0.007 122.813 122.820 -0.023 0.000 2.366 117 A HA 0.516 4.825 4.320 -0.018 0.000 0.249 117 A C -0.006 177.592 177.584 0.024 0.000 1.084 117 A CA -0.320 51.728 52.037 0.017 0.000 0.794 117 A CB -0.078 19.024 19.000 0.170 0.000 1.034 117 A HN 0.692 nan 8.150 nan 0.000 0.491 118 K N 1.079 121.467 120.400 -0.020 0.000 2.211 118 K HA 0.241 4.550 4.320 -0.018 0.000 0.275 118 K C -0.025 176.595 176.600 0.034 0.000 1.024 118 K CA -0.537 55.737 56.287 -0.021 0.000 0.887 118 K CB 1.412 33.854 32.500 -0.097 0.000 1.084 118 K HN 0.699 nan 8.250 nan 0.000 0.463 119 R N 2.269 122.830 120.500 0.101 0.000 2.501 119 R HA -0.052 4.277 4.340 -0.018 0.000 0.319 119 R C -0.604 175.799 176.300 0.173 0.000 0.913 119 R CA 0.709 56.950 56.100 0.236 0.000 1.104 119 R CB -0.013 30.469 30.300 0.303 0.000 0.901 119 R HN 0.824 nan 8.270 nan 0.000 0.407 120 S N 1.426 117.320 115.700 0.323 0.000 2.596 120 S HA 0.606 5.065 4.470 -0.018 0.000 0.270 120 S C -1.103 173.752 174.600 0.425 0.000 1.155 120 S CA -1.073 57.282 58.200 0.257 0.000 0.827 120 S CB 2.131 65.305 63.200 -0.043 0.000 1.130 120 S HN 0.229 nan 8.310 nan 0.000 0.467 121 V N 1.375 121.457 119.914 0.280 0.000 2.686 121 V HA 0.626 4.735 4.120 -0.018 0.000 0.306 121 V C -1.734 174.336 176.094 -0.040 0.000 1.065 121 V CA -0.482 61.964 62.300 0.245 0.000 0.894 121 V CB 1.322 33.337 31.823 0.320 0.000 1.004 121 V HN 0.870 nan 8.190 nan 0.000 0.424 122 F N 2.910 123.014 119.950 0.257 0.000 2.493 122 F HA 0.658 5.173 4.527 -0.019 0.000 0.329 122 F C -0.087 175.826 175.800 0.189 0.000 1.126 122 F CA -0.862 57.280 58.000 0.236 0.000 0.937 122 F CB 2.228 41.370 39.000 0.236 0.000 1.146 122 F HN 0.182 nan 8.300 nan 0.000 0.442 123 V N 5.550 125.701 119.914 0.395 0.000 2.347 123 V HA 0.386 4.495 4.120 -0.018 0.000 0.280 123 V C -0.144 176.088 176.094 0.229 0.000 1.021 123 V CA -0.636 61.813 62.300 0.248 0.000 0.847 123 V CB 1.119 33.068 31.823 0.209 0.000 0.990 123 V HN 0.414 nan 8.190 nan 0.000 0.444 124 I N 4.683 125.350 120.570 0.162 0.000 2.359 124 I HA 0.375 4.534 4.170 -0.018 0.000 0.294 124 I C 0.320 176.500 176.117 0.106 0.000 0.987 124 I CA -0.678 60.709 61.300 0.145 0.000 1.225 124 I CB 1.488 39.566 38.000 0.130 0.000 1.366 124 I HN 0.702 nan 8.210 nan 0.000 0.466 125 D N 5.833 126.294 120.400 0.103 0.000 2.414 125 D HA 0.115 4.745 4.640 -0.018 0.000 0.251 125 D C 0.673 177.019 176.300 0.078 0.000 1.252 125 D CA -0.396 53.653 54.000 0.082 0.000 0.999 125 D CB 0.782 41.627 40.800 0.075 0.000 1.093 125 D HN 0.407 nan 8.370 nan 0.000 0.515 126 K N -0.830 119.611 120.400 0.067 0.000 2.360 126 K HA -0.072 4.237 4.320 -0.018 0.000 0.201 126 K C 0.679 177.317 176.600 0.063 0.000 1.046 126 K CA 0.822 57.149 56.287 0.066 0.000 0.940 126 K CB -0.265 32.267 32.500 0.054 0.000 0.748 126 K HN 0.329 nan 8.250 nan 0.000 0.465 127 N N -0.110 118.625 118.700 0.059 0.000 2.270 127 N HA 0.032 4.761 4.740 -0.018 0.000 0.198 127 N C 0.747 176.291 175.510 0.055 0.000 1.117 127 N CA 0.768 53.848 53.050 0.051 0.000 0.845 127 N CB 1.354 39.866 38.487 0.042 0.000 0.980 127 N HN 0.370 nan 8.380 nan 0.000 0.486 128 G N 0.864 109.707 108.800 0.072 0.000 2.159 128 G HA2 -0.269 3.681 3.960 -0.018 0.000 0.256 128 G HA3 -0.269 3.681 3.960 -0.018 0.000 0.256 128 G C -0.068 174.877 174.900 0.075 0.000 0.977 128 G CA -0.158 44.988 45.100 0.077 0.000 0.652 128 G HN 0.222 nan 8.290 nan 0.000 0.531 129 I N 1.035 121.650 120.570 0.075 0.000 2.396 129 I HA 0.431 4.591 4.170 -0.018 0.000 0.292 129 I C 0.963 177.146 176.117 0.111 0.000 0.999 129 I CA -0.797 60.548 61.300 0.077 0.000 1.310 129 I CB 1.761 39.799 38.000 0.064 0.000 1.404 129 I HN -0.043 nan 8.210 nan 0.000 0.496 130 V N 7.799 127.788 119.914 0.126 0.000 2.521 130 V HA 0.217 4.326 4.120 -0.018 0.000 0.286 130 V C 1.208 177.407 176.094 0.175 0.000 1.034 130 V CA -0.151 62.266 62.300 0.195 0.000 1.045 130 V CB 0.382 32.343 31.823 0.229 0.000 0.974 130 V HN 0.662 nan 8.190 nan 0.000 0.480 131 R N 3.189 123.811 120.500 0.204 0.000 2.469 131 R HA 0.212 4.542 4.340 -0.018 0.000 0.250 131 R C -0.595 175.856 176.300 0.252 0.000 0.909 131 R CA 0.128 56.338 56.100 0.184 0.000 1.050 131 R CB 0.802 31.193 30.300 0.151 0.000 1.256 131 R HN 0.715 nan 8.270 nan 0.000 0.550 132 Y N 0.839 121.208 120.300 0.116 0.000 2.358 132 Y HA 0.377 4.925 4.550 -0.004 0.000 0.324 132 Y C -1.511 174.424 175.900 0.058 0.000 1.123 132 Y CA -1.023 57.126 58.100 0.082 0.000 1.067 132 Y CB 1.451 39.951 38.460 0.068 0.000 1.230 132 Y HN -0.256 nan 8.280 nan 0.000 0.429 133 K N 5.842 125.950 120.400 -0.487 0.000 2.345 133 K HA 0.503 4.812 4.320 -0.018 0.000 0.255 133 K C -2.273 173.952 176.600 -0.626 0.000 0.934 133 K CA -0.634 55.315 56.287 -0.563 0.000 0.801 133 K CB 1.463 33.789 32.500 -0.290 0.000 1.137 133 K HN 0.726 nan 8.250 nan 0.000 0.424 134 W N 4.996 125.843 121.300 -0.754 0.000 3.042 134 W HA 0.501 5.152 4.660 -0.014 0.000 0.337 134 W C -2.056 174.242 176.519 -0.368 0.000 1.086 134 W CA -0.387 56.664 57.345 -0.489 0.000 1.236 134 W CB 1.329 30.576 29.460 -0.356 0.000 1.381 134 W HN 0.251 nan 8.180 nan 0.000 0.472 135 V N 4.255 123.576 119.914 -0.989 0.000 3.007 135 V HA 0.740 4.849 4.120 -0.018 0.000 0.311 135 V C -0.829 174.590 176.094 -1.125 0.000 1.120 135 V CA -1.034 60.738 62.300 -0.881 0.000 0.980 135 V CB 1.915 33.457 31.823 -0.468 0.000 1.033 135 V HN 0.442 nan 8.190 nan 0.000 0.429 136 S N 0.788 115.988 115.700 -0.834 0.000 2.720 136 S HA 0.406 4.865 4.470 -0.018 0.000 0.278 136 S C 0.340 174.775 174.600 -0.275 0.000 1.172 136 S CA -0.452 57.397 58.200 -0.585 0.000 1.019 136 S CB 1.691 64.519 63.200 -0.620 0.000 1.049 136 S HN 0.794 nan 8.310 nan 0.000 0.483 137 E N 2.374 122.456 120.200 -0.196 0.000 2.058 137 E HA -0.078 4.261 4.350 -0.018 0.000 0.194 137 E C 0.272 176.835 176.600 -0.062 0.000 0.997 137 E CA 1.230 57.564 56.400 -0.110 0.000 0.801 137 E CB 0.087 29.736 29.700 -0.085 0.000 0.746 137 E HN 0.695 nan 8.360 nan 0.000 0.450 138 D N -0.204 120.164 120.400 -0.053 0.000 2.382 138 D HA -0.026 4.603 4.640 -0.018 0.000 0.259 138 D C -1.807 174.511 176.300 0.029 0.000 1.224 138 D CA -1.535 52.463 54.000 -0.003 0.000 0.894 138 D CB 1.047 41.853 40.800 0.009 0.000 1.127 138 D HN 0.037 nan 8.370 nan 0.000 0.487 139 P HA -0.038 nan 4.420 nan 0.000 0.249 139 P C 0.942 178.311 177.300 0.115 0.000 1.229 139 P CA 0.471 63.627 63.100 0.094 0.000 0.788 139 P CB 0.099 31.855 31.700 0.092 0.000 1.072 140 T N -3.947 110.666 114.554 0.098 0.000 3.067 140 T HA 0.079 4.418 4.350 -0.018 0.000 0.257 140 T C 0.932 175.705 174.700 0.122 0.000 1.105 140 T CA 0.190 62.349 62.100 0.099 0.000 1.104 140 T CB -0.252 68.660 68.868 0.074 0.000 0.925 140 T HN -0.129 nan 8.240 nan 0.000 0.498 141 K N 2.323 122.814 120.400 0.153 0.000 2.174 141 K HA 0.459 4.768 4.320 -0.018 0.000 0.275 141 K C -0.103 176.668 176.600 0.286 0.000 1.015 141 K CA -0.112 56.300 56.287 0.209 0.000 0.933 141 K CB 1.450 34.100 32.500 0.250 0.000 1.025 141 K HN 0.532 nan 8.250 nan 0.000 0.463 142 E N 3.050 123.351 120.200 0.169 0.000 2.222 142 E HA 0.305 4.644 4.350 -0.018 0.000 0.272 142 E C -2.051 174.288 176.600 -0.434 0.000 0.982 142 E CA -1.958 54.446 56.400 0.007 0.000 0.842 142 E CB 1.152 30.881 29.700 0.048 0.000 1.144 142 E HN 0.343 nan 8.360 nan 0.000 0.397 143 P HA -0.054 nan 4.420 nan 0.000 0.271 143 P C -0.494 176.026 177.300 -1.300 0.000 1.244 143 P CA -0.264 61.794 63.100 -1.736 0.000 0.793 143 P CB 0.509 31.436 31.700 -1.288 0.000 0.984 144 N N 0.267 118.360 118.700 -1.011 0.000 2.868 144 N HA 0.035 4.764 4.740 -0.018 0.000 0.252 144 N C 0.976 176.240 175.510 -0.409 0.000 1.130 144 N CA -0.129 52.602 53.050 -0.531 0.000 1.026 144 N CB -0.712 37.594 38.487 -0.301 0.000 1.335 144 N HN 0.261 nan 8.380 nan 0.000 0.516 145 Y N 0.910 121.075 120.300 -0.226 0.000 2.069 145 Y HA -0.275 4.262 4.550 -0.023 0.000 0.278 145 Y C 1.786 177.616 175.900 -0.115 0.000 1.175 145 Y CA 1.435 59.434 58.100 -0.169 0.000 1.134 145 Y CB 0.016 38.346 38.460 -0.216 0.000 0.965 145 Y HN 0.376 nan 8.280 nan 0.000 0.498 146 D N -0.206 120.216 120.400 0.037 0.000 2.144 146 D HA -0.180 4.450 4.640 -0.018 0.000 0.199 146 D C 1.976 178.232 176.300 -0.072 0.000 0.984 146 D CA 1.384 55.368 54.000 -0.027 0.000 0.834 146 D CB -0.400 40.383 40.800 -0.029 0.000 0.955 146 D HN 0.512 nan 8.370 nan 0.000 0.465 147 E N 0.329 120.471 120.200 -0.096 0.000 2.051 147 E HA -0.142 4.198 4.350 -0.018 0.000 0.192 147 E C 2.253 178.707 176.600 -0.243 0.000 0.991 147 E CA 0.623 56.942 56.400 -0.135 0.000 0.799 147 E CB -0.085 29.554 29.700 -0.101 0.000 0.748 147 E HN 0.221 nan 8.360 nan 0.000 0.449 148 I N 0.856 121.269 120.570 -0.262 0.000 2.208 148 I HA -0.303 3.856 4.170 -0.018 0.000 0.245 148 I C 2.454 178.513 176.117 -0.097 0.000 1.097 148 I CA 1.258 62.394 61.300 -0.274 0.000 1.363 148 I CB -0.202 37.773 38.000 -0.043 0.000 1.051 148 I HN 0.099 nan 8.210 nan 0.000 0.413 149 K N 0.527 120.891 120.400 -0.061 0.000 2.002 149 K HA -0.189 4.120 4.320 -0.018 0.000 0.209 149 K C 1.774 178.290 176.600 -0.139 0.000 1.048 149 K CA 1.666 57.860 56.287 -0.154 0.000 0.930 149 K CB -0.284 32.084 32.500 -0.219 0.000 0.714 149 K HN 0.286 nan 8.250 nan 0.000 0.438 150 D N 0.736 121.063 120.400 -0.121 0.000 2.116 150 D HA -0.156 4.473 4.640 -0.018 0.000 0.193 150 D C 2.082 178.329 176.300 -0.088 0.000 0.998 150 D CA 1.204 55.146 54.000 -0.096 0.000 0.836 150 D CB -0.447 40.305 40.800 -0.080 0.000 0.951 150 D HN -0.042 nan 8.370 nan 0.000 0.449 151 V N 1.085 120.926 119.914 -0.122 0.000 2.255 151 V HA -0.232 3.877 4.120 -0.018 0.000 0.247 151 V C 2.782 178.844 176.094 -0.053 0.000 1.051 151 V CA 1.230 63.465 62.300 -0.108 0.000 1.018 151 V CB -0.742 30.940 31.823 -0.235 0.000 0.641 151 V HN 0.047 nan 8.190 nan 0.000 0.445 152 V N -0.065 119.826 119.914 -0.039 0.000 2.392 152 V HA -0.301 3.808 4.120 -0.018 0.000 0.249 152 V C 2.553 178.651 176.094 0.006 0.000 1.059 152 V CA 2.647 64.962 62.300 0.026 0.000 1.051 152 V CB -1.027 30.873 31.823 0.127 0.000 0.658 152 V HN 0.639 nan 8.190 nan 0.000 0.455 153 T N -0.524 114.010 114.554 -0.033 0.000 2.701 153 T HA -0.220 4.120 4.350 -0.018 0.000 0.263 153 T C 1.967 176.657 174.700 -0.017 0.000 1.040 153 T CA 1.831 63.910 62.100 -0.036 0.000 1.147 153 T CB -0.211 68.621 68.868 -0.061 0.000 0.865 153 T HN 0.490 nan 8.240 nan 0.000 0.426 154 K N 0.853 121.242 120.400 -0.019 0.000 2.020 154 K HA -0.120 4.189 4.320 -0.018 0.000 0.212 154 K C 2.301 178.906 176.600 0.008 0.000 1.050 154 K CA 1.399 57.682 56.287 -0.006 0.000 0.929 154 K CB -0.439 32.058 32.500 -0.005 0.000 0.714 154 K HN 0.283 nan 8.250 nan 0.000 0.443 155 L N 1.274 122.506 121.223 0.015 0.000 1.989 155 L HA -0.204 4.125 4.340 -0.018 0.000 0.211 155 L C 2.647 179.535 176.870 0.029 0.000 1.071 155 L CA 1.794 56.652 54.840 0.029 0.000 0.749 155 L CB -0.777 41.307 42.059 0.041 0.000 0.890 155 L HN 0.400 nan 8.230 nan 0.000 0.431 156 S N -0.252 115.464 115.700 0.027 0.000 2.493 156 S HA -0.119 4.340 4.470 -0.018 0.000 0.243 156 S C 1.570 176.183 174.600 0.021 0.000 0.991 156 S CA 0.825 59.041 58.200 0.028 0.000 0.957 156 S CB -0.547 62.670 63.200 0.028 0.000 0.756 156 S HN 0.436 nan 8.310 nan 0.000 0.521 157 L N 1.296 122.528 121.223 0.015 0.000 2.653 157 L HA 0.328 4.657 4.340 -0.018 0.000 0.231 157 L C 0.764 177.643 176.870 0.014 0.000 1.153 157 L CA -0.086 54.762 54.840 0.012 0.000 0.933 157 L CB -0.434 41.628 42.059 0.006 0.000 1.175 157 L HN 0.581 nan 8.230 nan 0.000 0.473 158 E N 0.000 120.212 120.200 0.019 0.000 2.725 158 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 158 E CA 0.000 56.412 56.400 0.020 0.000 0.976 158 E CB 0.000 29.713 29.700 0.022 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440