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 3ovk_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGFLEQRLGH CLRQXAEKGL EALLVTHLTN SYYLTGFSGT AATVLITAKR DATA SEQUENCE RVLITDSRYT LLAKASVEGF DIIESRTPLK VVAELLEADQ IDCLGFEDQV DATA SEQUENCE SFSFYQAXQA ELSGITLLAQ SGFVEHLR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.656 174.600 0.093 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 G N 1.945 110.834 108.800 0.148 0.000 2.480 3 G HA2 -0.025 3.936 3.960 0.001 0.000 0.216 3 G HA3 -0.025 3.936 3.960 0.001 0.000 0.216 3 G C 1.110 176.124 174.900 0.191 0.000 1.200 3 G CA 1.311 46.511 45.100 0.167 0.000 0.782 3 G HN 0.506 nan 8.290 nan 0.000 0.554 4 F N 0.479 120.402 119.950 -0.045 0.000 2.134 4 F HA -0.004 4.525 4.527 0.002 0.000 0.299 4 F C 2.691 178.429 175.800 -0.103 0.000 1.097 4 F CA 0.261 58.220 58.000 -0.069 0.000 1.264 4 F CB -0.288 38.664 39.000 -0.080 0.000 1.001 4 F HN 0.028 nan 8.300 nan 0.000 0.479 5 L N 0.205 121.486 121.223 0.097 0.000 2.046 5 L HA -0.242 4.099 4.340 0.001 0.000 0.208 5 L C 2.529 179.415 176.870 0.028 0.000 1.077 5 L CA 1.755 56.589 54.840 -0.011 0.000 0.747 5 L CB -0.625 41.422 42.059 -0.021 0.000 0.896 5 L HN 0.210 nan 8.230 nan 0.000 0.432 6 E N 0.184 120.417 120.200 0.054 0.000 2.077 6 E HA -0.294 4.056 4.350 0.001 0.000 0.193 6 E C 2.203 178.825 176.600 0.036 0.000 0.989 6 E CA 1.364 57.794 56.400 0.049 0.000 0.800 6 E CB -0.077 29.648 29.700 0.042 0.000 0.746 6 E HN 0.557 nan 8.360 nan 0.000 0.452 7 Q N 0.514 120.325 119.800 0.018 0.000 2.119 7 Q HA -0.210 4.130 4.340 0.001 0.000 0.201 7 Q C 2.113 178.145 176.000 0.053 0.000 0.972 7 Q CA 1.142 56.949 55.803 0.007 0.000 0.847 7 Q CB -0.209 28.496 28.738 -0.055 0.000 0.903 7 Q HN 0.223 nan 8.270 nan 0.000 0.433 8 R N 0.274 120.790 120.500 0.028 0.000 2.073 8 R HA -0.122 4.219 4.340 0.001 0.000 0.234 8 R C 2.526 178.906 176.300 0.133 0.000 1.134 8 R CA 1.446 57.578 56.100 0.053 0.000 0.952 8 R CB -0.516 29.632 30.300 -0.254 0.000 0.850 8 R HN 0.264 nan 8.270 nan 0.000 0.433 9 L N 0.684 121.968 121.223 0.101 0.000 2.012 9 L HA -0.054 4.287 4.340 0.001 0.000 0.210 9 L C 2.163 179.104 176.870 0.119 0.000 1.073 9 L CA 2.251 57.171 54.840 0.134 0.000 0.748 9 L CB -1.066 41.069 42.059 0.126 0.000 0.891 9 L HN 0.217 nan 8.230 nan 0.000 0.431 10 G N -1.836 107.023 108.800 0.099 0.000 2.442 10 G HA2 -0.355 3.606 3.960 0.001 0.000 0.219 10 G HA3 -0.355 3.606 3.960 0.001 0.000 0.219 10 G C 1.669 176.663 174.900 0.157 0.000 1.141 10 G CA 1.058 46.214 45.100 0.093 0.000 0.763 10 G HN 0.693 nan 8.290 nan 0.000 0.554 11 H N -0.970 118.137 119.070 0.062 0.000 2.357 11 H HA -0.112 4.445 4.556 0.000 0.000 0.301 11 H C 2.644 178.037 175.328 0.109 0.000 1.082 11 H CA 1.121 57.211 56.048 0.069 0.000 1.342 11 H CB -0.020 29.784 29.762 0.070 0.000 1.389 11 H HN 0.359 nan 8.280 nan 0.000 0.511 12 C N 0.803 120.172 119.300 0.115 0.000 2.413 12 C HA -0.142 4.319 4.460 0.001 0.000 0.277 12 C C 2.809 177.906 174.990 0.178 0.000 1.228 12 C CA 1.045 60.146 59.018 0.137 0.000 1.731 12 C CB -1.289 26.586 27.740 0.224 0.000 2.042 12 C HN 0.579 nan 8.230 nan 0.000 0.468 13 L N 0.435 121.741 121.223 0.138 0.000 2.012 13 L HA -0.178 4.162 4.340 0.001 0.000 0.210 13 L C 3.029 179.964 176.870 0.108 0.000 1.073 13 L CA 1.991 56.894 54.840 0.105 0.000 0.748 13 L CB -0.715 41.382 42.059 0.064 0.000 0.891 13 L HN 0.361 nan 8.230 nan 0.000 0.431 14 R N -0.819 119.753 120.500 0.119 0.000 2.092 14 R HA -0.080 4.261 4.340 0.001 0.000 0.231 14 R C 1.183 177.558 176.300 0.124 0.000 1.119 14 R CA 0.518 56.688 56.100 0.116 0.000 0.970 14 R CB -0.171 30.210 30.300 0.135 0.000 0.864 14 R HN 0.355 nan 8.270 nan 0.000 0.440 18 E N 0.453 120.698 120.200 0.077 0.000 2.118 18 E HA -0.213 4.138 4.350 0.001 0.000 0.195 18 E C 1.009 177.648 176.600 0.065 0.000 0.992 18 E CA 1.450 57.890 56.400 0.067 0.000 0.804 18 E CB 0.005 29.748 29.700 0.072 0.000 0.741 18 E HN 0.334 nan 8.360 nan 0.000 0.458 19 K N -0.787 119.665 120.400 0.086 0.000 2.374 19 K HA 0.104 4.425 4.320 0.001 0.000 0.196 19 K C 0.861 177.495 176.600 0.057 0.000 1.023 19 K CA 0.700 57.035 56.287 0.080 0.000 1.103 19 K CB 0.788 33.365 32.500 0.128 0.000 0.848 19 K HN 0.296 nan 8.250 nan 0.000 0.528 20 G N 2.127 110.956 108.800 0.048 0.000 2.198 20 G HA2 -0.259 3.702 3.960 0.001 0.000 0.260 20 G HA3 -0.259 3.702 3.960 0.001 0.000 0.260 20 G C -0.275 174.634 174.900 0.016 0.000 1.025 20 G CA 0.152 45.270 45.100 0.029 0.000 0.769 20 G HN 0.272 nan 8.290 nan 0.000 0.507 21 L N 0.273 121.503 121.223 0.011 0.000 2.261 21 L HA 0.538 4.879 4.340 0.001 0.000 0.289 21 L C 1.247 178.097 176.870 -0.034 0.000 1.059 21 L CA -0.071 54.749 54.840 -0.034 0.000 0.816 21 L CB 0.460 42.453 42.059 -0.110 0.000 1.191 21 L HN 0.282 nan 8.230 nan 0.000 0.431 22 E N 3.805 123.990 120.200 -0.025 0.000 2.216 22 E HA 0.164 4.515 4.350 0.001 0.000 0.192 22 E C -0.038 176.547 176.600 -0.025 0.000 0.988 22 E CA 0.715 57.105 56.400 -0.017 0.000 0.834 22 E CB 0.304 29.999 29.700 -0.009 0.000 0.772 22 E HN 0.717 nan 8.360 nan 0.000 0.479 23 A N 0.876 123.673 122.820 -0.039 0.000 2.547 23 A HA 0.553 4.873 4.320 0.001 0.000 0.297 23 A C -1.817 175.733 177.584 -0.057 0.000 1.056 23 A CA -0.679 51.339 52.037 -0.032 0.000 0.688 23 A CB 1.474 20.469 19.000 -0.008 0.000 1.282 23 A HN 0.069 nan 8.150 nan 0.000 0.400 24 L N 1.819 123.013 121.223 -0.049 0.000 2.409 24 L HA 0.806 5.146 4.340 0.001 0.000 0.272 24 L C -1.688 175.196 176.870 0.024 0.000 0.980 24 L CA -0.606 54.190 54.840 -0.074 0.000 0.826 24 L CB 1.738 43.688 42.059 -0.182 0.000 1.268 24 L HN 0.714 nan 8.230 nan 0.000 0.407 25 L N 5.969 127.239 121.223 0.079 0.000 2.272 25 L HA 0.656 4.997 4.340 0.001 0.000 0.289 25 L C -1.100 175.864 176.870 0.156 0.000 1.032 25 L CA -0.147 54.775 54.840 0.136 0.000 0.810 25 L CB 1.558 43.735 42.059 0.196 0.000 1.205 25 L HN 0.449 nan 8.230 nan 0.000 0.422 26 V N 4.300 124.296 119.914 0.137 0.000 2.357 26 V HA 0.399 4.520 4.120 0.001 0.000 0.284 26 V C 0.706 176.857 176.094 0.095 0.000 1.018 26 V CA 0.150 62.536 62.300 0.144 0.000 0.841 26 V CB 1.273 33.186 31.823 0.150 0.000 0.991 26 V HN 0.904 nan 8.190 nan 0.000 0.437 27 T N -0.223 114.371 114.554 0.068 0.000 3.091 27 T HA 0.313 4.663 4.350 0.001 0.000 0.277 27 T C 0.103 174.580 174.700 -0.373 0.000 0.996 27 T CA -0.081 61.926 62.100 -0.156 0.000 0.897 27 T CB -0.242 68.408 68.868 -0.363 0.000 1.109 27 T HN 0.582 nan 8.240 nan 0.000 0.534 28 H N 0.648 119.709 119.070 -0.015 0.000 2.466 28 H HA 0.553 5.110 4.556 0.001 0.000 0.338 28 H C 0.861 176.204 175.328 0.024 0.000 1.091 28 H CA -1.065 54.978 56.048 -0.010 0.000 1.207 28 H CB 1.941 31.703 29.762 0.000 0.000 1.466 28 H HN -0.016 nan 8.280 nan 0.000 0.493 29 L N 2.139 123.402 121.223 0.066 0.000 2.021 29 L HA -0.219 4.122 4.340 0.001 0.000 0.215 29 L C 1.787 178.734 176.870 0.128 0.000 1.074 29 L CA 2.132 57.007 54.840 0.058 0.000 0.760 29 L CB -0.941 41.116 42.059 -0.003 0.000 0.889 29 L HN 0.738 nan 8.230 nan 0.000 0.433 30 T N 0.233 114.864 114.554 0.127 0.000 2.737 30 T HA -0.151 4.199 4.350 0.001 0.000 0.269 30 T C 1.631 176.463 174.700 0.221 0.000 1.040 30 T CA 1.716 63.911 62.100 0.159 0.000 1.142 30 T CB -0.338 68.589 68.868 0.099 0.000 0.861 30 T HN 0.460 nan 8.240 nan 0.000 0.456 31 N N 0.862 119.674 118.700 0.188 0.000 2.336 31 N HA -0.003 4.737 4.740 0.001 0.000 0.177 31 N C 2.274 177.921 175.510 0.229 0.000 1.018 31 N CA 1.208 54.378 53.050 0.201 0.000 0.878 31 N CB -0.410 38.173 38.487 0.160 0.000 0.997 31 N HN 0.510 nan 8.380 nan 0.000 0.433 32 S N 0.410 116.220 115.700 0.183 0.000 2.383 32 S HA -0.159 4.312 4.470 0.001 0.000 0.227 32 S C 2.050 176.743 174.600 0.154 0.000 1.026 32 S CA 0.525 58.806 58.200 0.134 0.000 0.981 32 S CB -0.828 62.431 63.200 0.098 0.000 0.818 32 S HN 0.405 nan 8.310 nan 0.000 0.472 33 Y N 1.525 121.875 120.300 0.082 0.000 2.145 33 Y HA -0.164 4.387 4.550 0.001 0.000 0.286 33 Y C 2.320 178.280 175.900 0.101 0.000 1.145 33 Y CA 1.391 59.530 58.100 0.065 0.000 1.148 33 Y CB -0.989 37.495 38.460 0.039 0.000 0.981 33 Y HN 0.279 nan 8.280 nan 0.000 0.507 34 Y N 0.395 120.677 120.300 -0.030 0.000 2.114 34 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 34 Y C 1.976 177.825 175.900 -0.084 0.000 1.165 34 Y CA 2.345 60.393 58.100 -0.086 0.000 1.148 34 Y CB -0.518 37.969 38.460 0.045 0.000 0.972 34 Y HN 0.204 nan 8.280 nan 0.000 0.504 35 L N -1.148 120.098 121.223 0.038 0.000 2.307 35 L HA -0.033 4.308 4.340 0.001 0.000 0.211 35 L C 2.090 178.892 176.870 -0.113 0.000 1.099 35 L CA 1.464 56.298 54.840 -0.010 0.000 0.816 35 L CB -0.353 41.808 42.059 0.170 0.000 0.952 35 L HN 0.379 nan 8.230 nan 0.000 0.455 36 T N -5.761 108.662 114.554 -0.219 0.000 2.959 36 T HA 0.246 4.597 4.350 0.001 0.000 0.254 36 T C 1.476 176.066 174.700 -0.183 0.000 1.003 36 T CA 0.516 62.425 62.100 -0.319 0.000 0.950 36 T CB 0.918 69.493 68.868 -0.487 0.000 1.090 36 T HN 0.288 nan 8.240 nan 0.000 0.503 37 G N 1.441 110.088 108.800 -0.255 0.000 2.168 37 G HA2 -0.261 3.699 3.960 0.001 0.000 0.263 37 G HA3 -0.261 3.699 3.960 0.001 0.000 0.263 37 G C -0.153 174.789 174.900 0.070 0.000 0.977 37 G CA 0.223 45.148 45.100 -0.293 0.000 0.659 37 G HN 0.705 nan 8.290 nan 0.000 0.533 38 F N 2.383 122.328 119.950 -0.008 0.000 2.420 38 F HA 0.546 5.073 4.527 0.001 0.000 0.352 38 F C 1.420 177.308 175.800 0.146 0.000 1.108 38 F CA -0.130 57.888 58.000 0.031 0.000 1.162 38 F CB 1.420 40.359 39.000 -0.101 0.000 1.118 38 F HN 0.178 nan 8.300 nan 0.000 0.510 39 S N 2.990 118.411 115.700 -0.465 0.000 2.535 39 S HA 0.276 4.746 4.470 0.001 0.000 0.214 39 S C 0.921 175.204 174.600 -0.528 0.000 0.980 39 S CA 0.074 58.052 58.200 -0.371 0.000 0.907 39 S CB -0.456 62.560 63.200 -0.305 0.000 0.790 39 S HN 0.777 nan 8.310 nan 0.000 0.510 40 G N 1.555 109.708 108.800 -1.078 0.000 2.467 40 G HA2 0.388 4.349 3.960 0.001 0.000 0.257 40 G HA3 0.388 4.349 3.960 0.001 0.000 0.257 40 G C 0.868 175.519 174.900 -0.415 0.000 1.227 40 G CA 0.063 44.661 45.100 -0.836 0.000 0.835 40 G HN 0.349 nan 8.290 nan 0.000 0.556 41 T N -0.865 113.568 114.554 -0.202 0.000 2.995 41 T HA 0.132 4.482 4.350 0.001 0.000 0.269 41 T C 1.517 176.181 174.700 -0.060 0.000 1.091 41 T CA 0.850 62.896 62.100 -0.091 0.000 1.128 41 T CB 0.091 68.933 68.868 -0.044 0.000 0.891 41 T HN 0.767 nan 8.240 nan 0.000 0.492 42 A N 1.414 124.193 122.820 -0.069 0.000 2.981 42 A HA 0.695 5.016 4.320 0.001 0.000 0.280 42 A C 0.509 178.097 177.584 0.005 0.000 1.743 42 A CA -0.274 51.771 52.037 0.014 0.000 1.430 42 A CB -1.269 17.839 19.000 0.180 0.000 1.085 42 A HN 0.830 nan 8.150 nan 0.000 0.597 43 A N 1.830 124.649 122.820 -0.003 0.000 2.530 43 A HA 0.611 4.932 4.320 0.001 0.000 0.279 43 A C -0.223 177.345 177.584 -0.027 0.000 1.109 43 A CA -0.301 51.726 52.037 -0.016 0.000 0.763 43 A CB 0.657 19.719 19.000 0.103 0.000 1.257 43 A HN 0.365 nan 8.150 nan 0.000 0.424 44 T N 2.350 116.891 114.554 -0.022 0.000 2.788 44 T HA 0.467 4.817 4.350 0.001 0.000 0.296 44 T C -0.270 174.447 174.700 0.028 0.000 1.009 44 T CA -0.221 61.888 62.100 0.015 0.000 0.949 44 T CB 0.924 69.824 68.868 0.053 0.000 0.946 44 T HN 0.425 nan 8.240 nan 0.000 0.453 45 V N 5.020 124.964 119.914 0.050 0.000 2.407 45 V HA 0.488 4.609 4.120 0.001 0.000 0.278 45 V C -0.276 175.892 176.094 0.123 0.000 1.037 45 V CA -0.799 61.557 62.300 0.093 0.000 0.900 45 V CB 1.410 33.290 31.823 0.096 0.000 0.983 45 V HN 0.653 nan 8.190 nan 0.000 0.459 46 L N 7.498 128.801 121.223 0.133 0.000 2.325 46 L HA 0.672 5.013 4.340 0.001 0.000 0.281 46 L C -0.686 176.243 176.870 0.098 0.000 1.004 46 L CA 0.225 55.125 54.840 0.100 0.000 0.823 46 L CB 1.198 43.297 42.059 0.066 0.000 1.236 46 L HN 0.533 nan 8.230 nan 0.000 0.415 47 I N 4.473 125.087 120.570 0.074 0.000 2.433 47 I HA 0.601 4.771 4.170 0.001 0.000 0.292 47 I C -0.041 176.078 176.117 0.002 0.000 1.001 47 I CA -0.377 60.945 61.300 0.038 0.000 1.119 47 I CB 2.157 40.201 38.000 0.074 0.000 1.289 47 I HN 0.736 nan 8.210 nan 0.000 0.438 48 T N 1.458 116.001 114.554 -0.018 0.000 2.838 48 T HA 0.582 4.933 4.350 0.001 0.000 0.292 48 T C 0.894 175.580 174.700 -0.024 0.000 1.113 48 T CA -0.144 61.945 62.100 -0.018 0.000 1.008 48 T CB 1.768 70.626 68.868 -0.017 0.000 1.259 48 T HN 0.536 nan 8.240 nan 0.000 0.520 49 A N 0.725 123.536 122.820 -0.015 0.000 1.948 49 A HA -0.079 4.242 4.320 0.001 0.000 0.220 49 A C 2.103 179.670 177.584 -0.027 0.000 1.177 49 A CA 1.843 53.871 52.037 -0.014 0.000 0.636 49 A CB -0.832 18.165 19.000 -0.005 0.000 0.815 49 A HN 0.866 nan 8.150 nan 0.000 0.449 50 K N -1.798 118.584 120.400 -0.030 0.000 2.308 50 K HA 0.157 4.477 4.320 0.001 0.000 0.197 50 K C 0.439 177.008 176.600 -0.053 0.000 1.049 50 K CA 0.198 56.463 56.287 -0.035 0.000 0.991 50 K CB 0.402 32.886 32.500 -0.025 0.000 0.836 50 K HN 0.229 nan 8.250 nan 0.000 0.500 51 R N 0.990 121.454 120.500 -0.060 0.000 2.621 51 R HA 0.400 4.740 4.340 0.001 0.000 0.292 51 R C -1.004 175.225 176.300 -0.118 0.000 0.969 51 R CA -0.808 55.248 56.100 -0.073 0.000 0.887 51 R CB 1.971 32.247 30.300 -0.041 0.000 1.180 51 R HN -0.139 nan 8.270 nan 0.000 0.450 52 R N 1.301 121.688 120.500 -0.189 0.000 2.451 52 R HA 0.456 4.797 4.340 0.001 0.000 0.307 52 R C -1.192 175.038 176.300 -0.117 0.000 0.965 52 R CA -0.459 55.444 56.100 -0.328 0.000 0.865 52 R CB 2.166 31.891 30.300 -0.958 0.000 1.174 52 R HN 0.251 nan 8.270 nan 0.000 0.455 53 V N 3.820 123.801 119.914 0.112 0.000 2.789 53 V HA 0.530 4.651 4.120 0.001 0.000 0.311 53 V C -1.352 174.891 176.094 0.247 0.000 1.073 53 V CA -0.959 61.438 62.300 0.162 0.000 0.921 53 V CB 2.189 34.054 31.823 0.069 0.000 1.009 53 V HN 0.486 nan 8.190 nan 0.000 0.426 54 L N 5.767 127.071 121.223 0.136 0.000 2.372 54 L HA 0.680 5.021 4.340 0.001 0.000 0.274 54 L C -0.833 175.994 176.870 -0.072 0.000 0.988 54 L CA 0.018 54.840 54.840 -0.029 0.000 0.833 54 L CB 1.203 43.134 42.059 -0.213 0.000 1.236 54 L HN 0.563 nan 8.230 nan 0.000 0.410 55 I N 4.597 125.137 120.570 -0.051 0.000 2.353 55 I HA 0.574 4.745 4.170 0.001 0.000 0.293 55 I C 0.489 176.570 176.117 -0.060 0.000 0.992 55 I CA -0.013 61.266 61.300 -0.036 0.000 1.268 55 I CB 1.651 39.655 38.000 0.006 0.000 1.387 55 I HN 0.713 nan 8.210 nan 0.000 0.478 56 T N 3.240 117.768 114.554 -0.043 0.000 2.696 56 T HA 0.425 4.776 4.350 0.001 0.000 0.291 56 T C -1.604 173.143 174.700 0.077 0.000 1.095 56 T CA -0.589 61.513 62.100 0.004 0.000 1.026 56 T CB 1.536 70.359 68.868 -0.074 0.000 1.390 56 T HN 0.733 nan 8.240 nan 0.000 0.513 57 D N -0.758 119.742 120.400 0.165 0.000 2.506 57 D HA 0.439 5.080 4.640 0.001 0.000 0.254 57 D C 1.342 177.724 176.300 0.137 0.000 1.089 57 D CA -0.024 54.056 54.000 0.135 0.000 1.050 57 D CB 0.660 41.535 40.800 0.126 0.000 1.221 57 D HN 0.409 nan 8.370 nan 0.000 0.589 58 S N -0.609 115.137 115.700 0.077 0.000 2.442 58 S HA -0.196 4.275 4.470 0.001 0.000 0.236 58 S C 1.635 176.250 174.600 0.025 0.000 1.007 58 S CA 0.409 58.639 58.200 0.050 0.000 0.965 58 S CB -0.554 62.661 63.200 0.025 0.000 0.773 58 S HN 0.475 nan 8.310 nan 0.000 0.504 59 R N -0.227 120.265 120.500 -0.014 0.000 2.117 59 R HA -0.085 4.255 4.340 0.001 0.000 0.243 59 R C 1.201 177.380 176.300 -0.202 0.000 1.143 59 R CA 1.884 57.875 56.100 -0.182 0.000 0.968 59 R CB -0.368 29.700 30.300 -0.386 0.000 0.863 59 R HN 0.557 nan 8.270 nan 0.000 0.444 60 Y N -1.151 119.213 120.300 0.107 0.000 2.430 60 Y HA 0.137 4.688 4.550 0.001 0.000 0.248 60 Y C 2.108 178.080 175.900 0.120 0.000 1.108 60 Y CA 0.148 58.357 58.100 0.182 0.000 1.264 60 Y CB 0.345 39.016 38.460 0.352 0.000 1.172 60 Y HN -0.052 nan 8.280 nan 0.000 0.520 61 T N 0.796 115.462 114.554 0.187 0.000 2.665 61 T HA -0.239 4.111 4.350 0.001 0.000 0.268 61 T C 2.011 176.761 174.700 0.083 0.000 1.035 61 T CA 1.732 63.889 62.100 0.095 0.000 1.151 61 T CB -0.503 68.400 68.868 0.058 0.000 0.862 61 T HN 0.246 nan 8.240 nan 0.000 0.438 62 L N -0.006 121.268 121.223 0.085 0.000 2.017 62 L HA -0.051 4.289 4.340 0.001 0.000 0.208 62 L C 2.503 179.429 176.870 0.094 0.000 1.073 62 L CA 0.839 55.721 54.840 0.070 0.000 0.745 62 L CB -0.577 41.512 42.059 0.051 0.000 0.894 62 L HN 0.195 nan 8.230 nan 0.000 0.432 63 L N 0.169 121.478 121.223 0.143 0.000 2.012 63 L HA -0.197 4.143 4.340 0.001 0.000 0.210 63 L C 2.647 179.635 176.870 0.197 0.000 1.073 63 L CA 2.111 57.062 54.840 0.185 0.000 0.748 63 L CB -0.792 41.422 42.059 0.258 0.000 0.891 63 L HN 0.176 nan 8.230 nan 0.000 0.431 64 A N -0.584 122.354 122.820 0.198 0.000 1.892 64 A HA -0.289 4.031 4.320 0.001 0.000 0.218 64 A C 2.350 179.937 177.584 0.005 0.000 1.188 64 A CA 2.273 54.313 52.037 0.005 0.000 0.631 64 A CB -0.630 18.200 19.000 -0.284 0.000 0.822 64 A HN 0.537 nan 8.150 nan 0.000 0.447 65 K N -0.554 119.859 120.400 0.022 0.000 2.103 65 K HA -0.083 4.238 4.320 0.001 0.000 0.207 65 K C 2.189 178.813 176.600 0.041 0.000 1.048 65 K CA 1.194 57.496 56.287 0.026 0.000 0.930 65 K CB -0.292 32.223 32.500 0.026 0.000 0.716 65 K HN 0.472 nan 8.250 nan 0.000 0.444 66 A N 0.730 123.583 122.820 0.056 0.000 2.016 66 A HA -0.087 4.234 4.320 0.001 0.000 0.217 66 A C 1.994 179.614 177.584 0.060 0.000 1.162 66 A CA 1.727 53.797 52.037 0.055 0.000 0.662 66 A CB -0.112 18.922 19.000 0.057 0.000 0.812 66 A HN 0.360 nan 8.150 nan 0.000 0.450 67 S N -2.117 113.629 115.700 0.077 0.000 2.549 67 S HA 0.277 4.747 4.470 0.001 0.000 0.225 67 S C 0.108 174.751 174.600 0.072 0.000 1.039 67 S CA 0.047 58.296 58.200 0.082 0.000 0.942 67 S CB 0.042 63.314 63.200 0.121 0.000 0.881 67 S HN 0.054 nan 8.310 nan 0.000 0.503 68 V N 3.634 123.582 119.914 0.057 0.000 2.348 68 V HA 0.403 4.523 4.120 0.001 0.000 0.270 68 V C -0.304 175.843 176.094 0.089 0.000 1.037 68 V CA -0.431 61.890 62.300 0.036 0.000 0.872 68 V CB 1.116 32.902 31.823 -0.062 0.000 1.002 68 V HN 0.357 nan 8.190 nan 0.000 0.464 69 E N 3.198 123.466 120.200 0.113 0.000 2.227 69 E HA 0.443 4.794 4.350 0.001 0.000 0.282 69 E C 1.090 177.809 176.600 0.197 0.000 1.015 69 E CA 0.521 56.993 56.400 0.120 0.000 0.823 69 E CB 1.647 31.397 29.700 0.084 0.000 1.081 69 E HN 0.961 nan 8.360 nan 0.000 0.396 70 G N 2.945 111.821 108.800 0.126 0.000 2.148 70 G HA2 -0.287 3.674 3.960 0.001 0.000 0.254 70 G HA3 -0.287 3.674 3.960 0.001 0.000 0.254 70 G C -0.184 174.681 174.900 -0.058 0.000 0.981 70 G CA -0.036 45.088 45.100 0.039 0.000 0.670 70 G HN 0.394 nan 8.290 nan 0.000 0.528 71 F N 0.878 120.818 119.950 -0.018 0.000 2.529 71 F HA 0.422 4.949 4.527 0.001 0.000 0.320 71 F C 0.026 175.806 175.800 -0.034 0.000 1.118 71 F CA -1.071 56.913 58.000 -0.027 0.000 0.915 71 F CB 1.617 40.592 39.000 -0.042 0.000 1.161 71 F HN -0.118 nan 8.300 nan 0.000 0.445 72 D N 4.151 124.606 120.400 0.091 0.000 2.390 72 D HA 0.175 4.816 4.640 0.001 0.000 0.249 72 D C -0.068 176.266 176.300 0.057 0.000 1.144 72 D CA 0.261 54.293 54.000 0.053 0.000 0.880 72 D CB 1.102 41.913 40.800 0.019 0.000 1.182 72 D HN 0.089 nan 8.370 nan 0.000 0.451 73 I N 3.512 124.095 120.570 0.023 0.000 2.331 73 I HA 0.351 4.521 4.170 0.001 0.000 0.292 73 I C 0.516 176.628 176.117 -0.008 0.000 0.998 73 I CA -0.531 60.761 61.300 -0.014 0.000 1.267 73 I CB 0.649 38.625 38.000 -0.040 0.000 1.386 73 I HN 0.163 nan 8.210 nan 0.000 0.476 74 I N 4.952 125.514 120.570 -0.014 0.000 2.466 74 I HA 0.280 4.451 4.170 0.001 0.000 0.289 74 I C 0.186 176.301 176.117 -0.002 0.000 1.026 74 I CA -0.655 60.643 61.300 -0.003 0.000 1.078 74 I CB 2.314 40.317 38.000 0.004 0.000 1.249 74 I HN 0.572 nan 8.210 nan 0.000 0.429 75 E N 5.314 125.518 120.200 0.007 0.000 2.167 75 E HA 0.474 4.825 4.350 0.001 0.000 0.284 75 E C -0.964 175.648 176.600 0.020 0.000 1.016 75 E CA -0.088 56.323 56.400 0.018 0.000 0.817 75 E CB 1.133 30.847 29.700 0.024 0.000 1.080 75 E HN 0.569 nan 8.360 nan 0.000 0.397 76 S N 3.514 119.230 115.700 0.027 0.000 2.542 76 S HA 0.294 4.764 4.470 0.001 0.000 0.276 76 S C -0.115 174.506 174.600 0.036 0.000 1.148 76 S CA -0.722 57.494 58.200 0.025 0.000 0.886 76 S CB 1.199 64.410 63.200 0.018 0.000 1.109 76 S HN 0.676 nan 8.310 nan 0.000 0.458 77 R N 1.253 121.773 120.500 0.033 0.000 2.310 77 R HA 0.137 4.478 4.340 0.001 0.000 0.202 77 R C 0.191 176.512 176.300 0.036 0.000 0.933 77 R CA 0.915 57.039 56.100 0.039 0.000 1.054 77 R CB 0.239 30.559 30.300 0.033 0.000 0.985 77 R HN 0.698 nan 8.270 nan 0.000 0.489 78 T N -2.313 112.257 114.554 0.026 0.000 3.410 78 T HA 0.249 4.599 4.350 0.001 0.000 0.328 78 T C -2.142 172.569 174.700 0.019 0.000 1.567 78 T CA -1.758 60.353 62.100 0.018 0.000 1.626 78 T CB 1.347 70.215 68.868 0.001 0.000 0.939 78 T HN -0.163 nan 8.240 nan 0.000 0.656 79 P HA -0.052 nan 4.420 nan 0.000 0.218 79 P C 1.522 178.837 177.300 0.025 0.000 1.148 79 P CA 0.643 63.769 63.100 0.043 0.000 0.822 79 P CB 0.196 31.941 31.700 0.076 0.000 0.784 80 L N -0.921 120.303 121.223 0.003 0.000 2.275 80 L HA -0.076 4.265 4.340 0.001 0.000 0.215 80 L C 2.566 179.403 176.870 -0.056 0.000 1.119 80 L CA 1.121 55.931 54.840 -0.051 0.000 0.790 80 L CB -0.604 41.363 42.059 -0.154 0.000 0.919 80 L HN -0.056 nan 8.230 nan 0.000 0.443 81 K N -0.219 120.157 120.400 -0.041 0.000 2.103 81 K HA -0.049 4.272 4.320 0.001 0.000 0.204 81 K C 2.089 178.674 176.600 -0.025 0.000 1.052 81 K CA 0.890 57.154 56.287 -0.038 0.000 0.945 81 K CB -0.094 32.389 32.500 -0.030 0.000 0.722 81 K HN 0.163 nan 8.250 nan 0.000 0.443 82 V N 1.299 121.206 119.914 -0.013 0.000 2.358 82 V HA -0.195 3.925 4.120 0.001 0.000 0.246 82 V C 2.475 178.566 176.094 -0.006 0.000 1.047 82 V CA 1.280 63.577 62.300 -0.005 0.000 1.035 82 V CB -0.396 31.430 31.823 0.005 0.000 0.658 82 V HN -0.027 nan 8.190 nan 0.000 0.452 83 V N 0.558 120.470 119.914 -0.004 0.000 2.324 83 V HA -0.318 3.802 4.120 0.001 0.000 0.250 83 V C 2.721 178.803 176.094 -0.020 0.000 1.060 83 V CA 2.247 64.545 62.300 -0.005 0.000 1.042 83 V CB -1.246 30.578 31.823 0.000 0.000 0.650 83 V HN 0.570 nan 8.190 nan 0.000 0.450 84 A N -0.455 122.344 122.820 -0.035 0.000 1.877 84 A HA -0.243 4.078 4.320 0.001 0.000 0.216 84 A C 2.167 179.733 177.584 -0.030 0.000 1.186 84 A CA 1.863 53.875 52.037 -0.042 0.000 0.620 84 A CB -0.508 18.458 19.000 -0.056 0.000 0.822 84 A HN 0.627 nan 8.150 nan 0.000 0.443 85 E N -0.026 120.159 120.200 -0.025 0.000 2.070 85 E HA -0.204 4.146 4.350 0.001 0.000 0.197 85 E C 1.979 178.570 176.600 -0.015 0.000 1.004 85 E CA 1.447 57.836 56.400 -0.019 0.000 0.805 85 E CB -0.377 29.314 29.700 -0.015 0.000 0.744 85 E HN 0.643 nan 8.360 nan 0.000 0.451 86 L N 0.540 121.756 121.223 -0.012 0.000 2.017 86 L HA -0.205 4.136 4.340 0.001 0.000 0.208 86 L C 2.536 179.400 176.870 -0.011 0.000 1.073 86 L CA 0.991 55.826 54.840 -0.009 0.000 0.745 86 L CB -0.497 41.560 42.059 -0.003 0.000 0.894 86 L HN 0.175 nan 8.230 nan 0.000 0.432 87 L N -0.356 120.860 121.223 -0.013 0.000 2.093 87 L HA -0.195 4.145 4.340 0.001 0.000 0.208 87 L C 2.627 179.487 176.870 -0.016 0.000 1.085 87 L CA 1.046 55.878 54.840 -0.014 0.000 0.755 87 L CB -0.474 41.576 42.059 -0.016 0.000 0.904 87 L HN 0.282 nan 8.230 nan 0.000 0.435 88 E N 0.961 121.150 120.200 -0.019 0.000 2.038 88 E HA -0.244 4.106 4.350 0.001 0.000 0.195 88 E C 2.158 178.749 176.600 -0.014 0.000 1.000 88 E CA 1.718 58.108 56.400 -0.018 0.000 0.803 88 E CB -0.180 29.508 29.700 -0.021 0.000 0.750 88 E HN 0.333 nan 8.360 nan 0.000 0.448 89 A N 0.641 123.453 122.820 -0.013 0.000 1.892 89 A HA -0.227 4.093 4.320 0.001 0.000 0.218 89 A C 1.725 179.302 177.584 -0.011 0.000 1.188 89 A CA 2.188 54.218 52.037 -0.012 0.000 0.631 89 A CB -0.766 18.227 19.000 -0.011 0.000 0.822 89 A HN 0.379 nan 8.150 nan 0.000 0.447 90 D N -0.510 119.884 120.400 -0.011 0.000 2.339 90 D HA 0.115 4.755 4.640 0.001 0.000 0.217 90 D C -0.054 176.240 176.300 -0.010 0.000 1.050 90 D CA 0.388 54.382 54.000 -0.010 0.000 0.856 90 D CB -0.051 40.742 40.800 -0.011 0.000 0.922 90 D HN 0.534 nan 8.370 nan 0.000 0.518 91 Q N -0.130 119.664 119.800 -0.010 0.000 2.463 91 Q HA -0.198 4.143 4.340 0.001 0.000 0.299 91 Q C -0.373 175.622 176.000 -0.009 0.000 1.353 91 Q CA 0.509 56.306 55.803 -0.010 0.000 0.828 91 Q CB -2.064 26.669 28.738 -0.008 0.000 1.157 91 Q HN 0.450 nan 8.270 nan 0.000 0.436 92 I N 1.474 122.038 120.570 -0.009 0.000 2.336 92 I HA 0.096 4.267 4.170 0.001 0.000 0.292 92 I C 0.819 176.931 176.117 -0.008 0.000 0.991 92 I CA -0.152 61.143 61.300 -0.008 0.000 1.227 92 I CB 1.065 39.061 38.000 -0.007 0.000 1.366 92 I HN 0.162 nan 8.210 nan 0.000 0.466 93 D N 3.286 123.682 120.400 -0.005 0.000 2.469 93 D HA 0.146 4.786 4.640 0.001 0.000 0.215 93 D C -0.226 176.074 176.300 0.001 0.000 1.154 93 D CA -0.027 53.969 54.000 -0.006 0.000 0.832 93 D CB 0.174 40.971 40.800 -0.006 0.000 1.008 93 D HN 0.205 nan 8.370 nan 0.000 0.506 94 C N 0.604 119.907 119.300 0.006 0.000 2.507 94 C HA 0.781 5.241 4.460 0.001 0.000 0.319 94 C C -0.948 174.055 174.990 0.022 0.000 1.208 94 C CA -0.969 58.060 59.018 0.018 0.000 1.619 94 C CB 0.995 28.745 27.740 0.017 0.000 2.230 94 C HN 0.428 nan 8.230 nan 0.000 0.492 95 L N 2.413 123.666 121.223 0.050 0.000 2.439 95 L HA 0.740 5.081 4.340 0.001 0.000 0.270 95 L C 0.153 177.100 176.870 0.127 0.000 0.972 95 L CA 0.216 55.095 54.840 0.065 0.000 0.836 95 L CB 1.312 43.410 42.059 0.066 0.000 1.255 95 L HN 0.860 nan 8.230 nan 0.000 0.404 96 G N 3.849 112.682 108.800 0.054 0.000 2.432 96 G HA2 0.479 4.440 3.960 0.001 0.000 0.257 96 G HA3 0.479 4.440 3.960 0.001 0.000 0.257 96 G C -0.911 174.082 174.900 0.156 0.000 1.238 96 G CA -0.157 44.954 45.100 0.019 0.000 0.838 96 G HN 0.750 nan 8.290 nan 0.000 0.547 97 F N -0.905 119.054 119.950 0.015 0.000 2.664 97 F HA 0.683 5.211 4.527 0.001 0.000 0.317 97 F C -0.376 175.470 175.800 0.077 0.000 1.108 97 F CA -1.528 56.517 58.000 0.076 0.000 0.957 97 F CB 1.302 40.395 39.000 0.155 0.000 1.365 97 F HN 0.412 nan 8.300 nan 0.000 0.475 98 E N 1.069 121.371 120.200 0.170 0.000 2.283 98 E HA 0.090 4.440 4.350 0.001 0.000 0.278 98 E C -0.288 176.306 176.600 -0.010 0.000 1.027 98 E CA -0.194 56.222 56.400 0.026 0.000 0.843 98 E CB 1.053 30.828 29.700 0.124 0.000 1.062 98 E HN 0.697 nan 8.360 nan 0.000 0.401 99 D N 2.592 122.901 120.400 -0.152 0.000 2.378 99 D HA -0.157 4.484 4.640 0.001 0.000 0.227 99 D C 0.843 177.143 176.300 -0.000 0.000 1.012 99 D CA 0.617 54.558 54.000 -0.099 0.000 0.905 99 D CB 0.201 40.915 40.800 -0.144 0.000 0.895 99 D HN 0.224 nan 8.370 nan 0.000 0.532 100 Q N 0.507 120.256 119.800 -0.085 0.000 2.425 100 Q HA 0.086 4.427 4.340 0.001 0.000 0.204 100 Q C 0.960 176.999 176.000 0.065 0.000 0.933 100 Q CA 0.032 55.739 55.803 -0.159 0.000 0.939 100 Q CB 0.062 28.495 28.738 -0.508 0.000 1.044 100 Q HN 0.511 nan 8.270 nan 0.000 0.513 101 V N 0.525 120.623 119.914 0.306 0.000 2.901 101 V HA 0.107 4.227 4.120 0.001 0.000 0.307 101 V C 0.668 176.948 176.094 0.309 0.000 1.084 101 V CA -0.589 61.937 62.300 0.377 0.000 1.184 101 V CB 0.351 32.464 31.823 0.483 0.000 0.941 101 V HN 0.272 nan 8.190 nan 0.000 0.493 102 S N 3.238 119.103 115.700 0.275 0.000 2.579 102 S HA 0.222 4.692 4.470 0.001 0.000 0.275 102 S C 0.508 175.301 174.600 0.322 0.000 1.345 102 S CA 0.194 58.556 58.200 0.270 0.000 1.031 102 S CB 0.346 63.682 63.200 0.228 0.000 0.892 102 S HN 0.916 nan 8.310 nan 0.000 0.529 103 F N 2.487 122.543 119.950 0.177 0.000 2.154 103 F HA -0.160 4.368 4.527 0.001 0.000 0.301 103 F C 2.731 178.655 175.800 0.208 0.000 1.087 103 F CA 2.155 60.264 58.000 0.182 0.000 1.274 103 F CB -0.728 38.339 39.000 0.110 0.000 1.009 103 F HN 0.808 nan 8.300 nan 0.000 0.485 104 S N -0.473 115.378 115.700 0.251 0.000 2.399 104 S HA -0.285 4.186 4.470 0.001 0.000 0.231 104 S C 2.013 176.648 174.600 0.059 0.000 1.022 104 S CA 1.247 59.531 58.200 0.140 0.000 0.983 104 S CB -1.485 61.810 63.200 0.158 0.000 0.803 104 S HN 0.462 nan 8.310 nan 0.000 0.480 105 F N 1.293 121.242 119.950 -0.002 0.000 2.163 105 F HA 0.071 4.598 4.527 0.001 0.000 0.297 105 F C 2.228 177.952 175.800 -0.127 0.000 1.094 105 F CA 0.810 58.786 58.000 -0.041 0.000 1.290 105 F CB -0.622 38.385 39.000 0.012 0.000 1.017 105 F HN 0.230 nan 8.300 nan 0.000 0.483 106 Y N 1.363 121.530 120.300 -0.222 0.000 2.165 106 Y HA -0.295 4.255 4.550 0.001 0.000 0.286 106 Y C 2.435 178.007 175.900 -0.547 0.000 1.155 106 Y CA 2.268 60.074 58.100 -0.490 0.000 1.164 106 Y CB -0.710 37.447 38.460 -0.505 0.000 0.978 106 Y HN 0.199 nan 8.280 nan 0.000 0.513 107 Q N 0.604 120.095 119.800 -0.514 0.000 2.084 107 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 107 Q C 1.441 177.191 176.000 -0.418 0.000 0.978 107 Q CA 0.659 56.182 55.803 -0.466 0.000 0.844 107 Q CB -0.432 28.154 28.738 -0.253 0.000 0.898 107 Q HN 0.526 nan 8.270 nan 0.000 0.426 111 A N 1.340 123.993 122.820 -0.278 0.000 1.902 111 A HA -0.174 4.146 4.320 0.001 0.000 0.217 111 A C 1.764 179.244 177.584 -0.172 0.000 1.181 111 A CA 1.610 53.531 52.037 -0.194 0.000 0.623 111 A CB -0.149 18.747 19.000 -0.174 0.000 0.818 111 A HN 0.229 nan 8.150 nan 0.000 0.443 112 E N -0.489 119.589 120.200 -0.203 0.000 2.276 112 E HA 0.110 4.461 4.350 0.001 0.000 0.193 112 E C 0.410 176.922 176.600 -0.146 0.000 0.983 112 E CA 0.351 56.654 56.400 -0.162 0.000 0.861 112 E CB -0.018 29.581 29.700 -0.169 0.000 0.817 112 E HN 0.610 nan 8.360 nan 0.000 0.485 113 L N 2.541 123.658 121.223 -0.176 0.000 2.956 113 L HA 0.210 4.550 4.340 0.001 0.000 0.232 113 L C 0.231 177.026 176.870 -0.126 0.000 1.291 113 L CA -0.551 54.203 54.840 -0.143 0.000 1.122 113 L CB 0.141 42.106 42.059 -0.157 0.000 1.461 113 L HN -0.123 nan 8.230 nan 0.000 0.470 114 S N -0.473 115.164 115.700 -0.105 0.000 2.537 114 S HA 0.361 4.831 4.470 0.001 0.000 0.286 114 S C 1.362 175.922 174.600 -0.066 0.000 1.299 114 S CA 0.257 58.405 58.200 -0.087 0.000 1.067 114 S CB 1.214 64.371 63.200 -0.073 0.000 0.864 114 S HN 0.801 nan 8.310 nan 0.000 0.494 115 G N 1.886 110.651 108.800 -0.058 0.000 2.179 115 G HA2 -0.203 3.757 3.960 0.001 0.000 0.260 115 G HA3 -0.203 3.757 3.960 0.001 0.000 0.260 115 G C -0.006 174.872 174.900 -0.036 0.000 0.977 115 G CA 0.201 45.277 45.100 -0.040 0.000 0.641 115 G HN 0.732 nan 8.290 nan 0.000 0.533 116 I N 1.902 122.443 120.570 -0.049 0.000 2.336 116 I HA 0.345 4.516 4.170 0.001 0.000 0.292 116 I C 0.746 176.848 176.117 -0.025 0.000 0.991 116 I CA -0.539 60.740 61.300 -0.036 0.000 1.227 116 I CB 0.914 38.885 38.000 -0.048 0.000 1.366 116 I HN -0.042 nan 8.210 nan 0.000 0.466 117 T N 7.448 122.006 114.554 0.005 0.000 2.834 117 T HA 0.385 4.735 4.350 0.001 0.000 0.298 117 T C 0.347 175.092 174.700 0.076 0.000 0.966 117 T CA -0.200 61.921 62.100 0.036 0.000 1.141 117 T CB 0.286 69.180 68.868 0.043 0.000 0.905 117 T HN 0.254 nan 8.240 nan 0.000 0.535 118 L N 4.907 126.207 121.223 0.129 0.000 2.280 118 L HA 0.480 4.820 4.340 0.001 0.000 0.287 118 L C -0.416 176.728 176.870 0.457 0.000 1.023 118 L CA -0.661 54.340 54.840 0.269 0.000 0.819 118 L CB 0.784 42.924 42.059 0.135 0.000 1.212 118 L HN 0.425 nan 8.230 nan 0.000 0.420 119 L N 3.940 125.406 121.223 0.404 0.000 2.318 119 L HA 0.545 4.886 4.340 0.001 0.000 0.277 119 L C 0.477 177.236 176.870 -0.185 0.000 1.008 119 L CA -0.438 54.494 54.840 0.154 0.000 0.846 119 L CB 1.626 43.716 42.059 0.051 0.000 1.220 119 L HN 0.652 nan 8.230 nan 0.000 0.423 120 A N 3.614 126.166 122.820 -0.446 0.000 2.488 120 A HA 0.446 4.767 4.320 0.001 0.000 0.249 120 A C -0.161 177.156 177.584 -0.446 0.000 1.083 120 A CA -0.223 51.239 52.037 -0.958 0.000 0.768 120 A CB 0.236 18.838 19.000 -0.663 0.000 1.017 120 A HN 0.614 nan 8.150 nan 0.000 0.496 121 Q N 1.123 120.676 119.800 -0.411 0.000 2.274 121 Q HA 0.397 4.738 4.340 0.001 0.000 0.260 121 Q C -0.411 175.514 176.000 -0.125 0.000 0.974 121 Q CA -0.322 55.379 55.803 -0.170 0.000 0.876 121 Q CB 1.788 30.485 28.738 -0.070 0.000 1.297 121 Q HN 0.659 nan 8.270 nan 0.000 0.446 122 S N 0.804 116.459 115.700 -0.075 0.000 2.399 122 S HA 0.453 4.924 4.470 0.001 0.000 0.301 122 S C 0.696 175.272 174.600 -0.040 0.000 1.093 122 S CA 0.447 58.607 58.200 -0.067 0.000 1.077 122 S CB -0.371 62.787 63.200 -0.069 0.000 0.980 122 S HN 0.848 nan 8.310 nan 0.000 0.494 123 G N 4.879 113.664 108.800 -0.026 0.000 2.295 123 G HA2 -0.308 3.652 3.960 0.001 0.000 0.287 123 G HA3 -0.308 3.652 3.960 0.001 0.000 0.287 123 G C 0.321 175.236 174.900 0.026 0.000 1.055 123 G CA 0.447 45.541 45.100 -0.009 0.000 0.922 123 G HN 0.809 nan 8.290 nan 0.000 0.503 124 F N -0.023 119.887 119.950 -0.068 0.000 2.069 124 F HA -0.116 4.411 4.527 0.000 0.000 0.298 124 F C 2.530 178.320 175.800 -0.017 0.000 1.113 124 F CA 2.648 60.619 58.000 -0.049 0.000 1.214 124 F CB -0.105 38.867 39.000 -0.047 0.000 0.978 124 F HN 0.148 nan 8.300 nan 0.000 0.474 125 V N -0.014 120.013 119.914 0.189 0.000 2.453 125 V HA -0.237 3.884 4.120 0.001 0.000 0.247 125 V C 2.087 178.085 176.094 -0.160 0.000 1.048 125 V CA 1.980 64.324 62.300 0.072 0.000 1.049 125 V CB -0.697 31.214 31.823 0.147 0.000 0.672 125 V HN 0.239 nan 8.190 nan 0.000 0.457 126 E N -0.441 119.684 120.200 -0.125 0.000 2.118 126 E HA -0.239 4.112 4.350 0.001 0.000 0.195 126 E C 2.184 178.695 176.600 -0.149 0.000 0.992 126 E CA 1.360 57.659 56.400 -0.168 0.000 0.804 126 E CB -0.366 29.285 29.700 -0.082 0.000 0.741 126 E HN 0.659 nan 8.360 nan 0.000 0.458 127 H N -0.077 118.858 119.070 -0.225 0.000 2.555 127 H HA 0.073 4.629 4.556 0.000 0.000 0.269 127 H C 1.450 176.649 175.328 -0.214 0.000 0.988 127 H CA 0.443 56.364 56.048 -0.211 0.000 1.178 127 H CB 0.207 29.817 29.762 -0.253 0.000 1.373 127 H HN 0.174 nan 8.280 nan 0.000 0.588 128 L N 0.213 121.310 121.223 -0.210 0.000 2.376 128 L HA -0.009 4.331 4.340 0.001 0.000 0.219 128 L C 1.553 178.457 176.870 0.056 0.000 1.133 128 L CA 0.396 55.151 54.840 -0.142 0.000 0.816 128 L CB -0.093 41.900 42.059 -0.111 0.000 0.933 128 L HN 0.071 nan 8.230 nan 0.000 0.449 129 R N 0.000 120.444 120.500 -0.093 0.000 2.786 129 R HA 0.000 4.341 4.340 0.001 0.000 0.208 129 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 129 R CB 0.000 30.231 30.300 -0.115 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535