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 3eco_1_B DATA FIRST_RESID 4 DATA SEQUENCE TYSYLFRMIS HEMKQKADQK LEQFDITNEQ GHTLGYLYAH QQDGLTQNDI DATA SEQUENCE AKALQRTGPT VSNLLRNLER KKLIYRYVXX XXXXXKNIGL TTSGIKLVEA DATA SEQUENCE FTSIFDEMEQ TLVSQLSEEE NEQMKANLTK MLSSLQ 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.614 174.700 -0.143 0.000 1.109 4 T CA 0.000 62.029 62.100 -0.119 0.000 1.349 4 T CB 0.000 68.870 68.868 0.003 0.000 0.612 5 Y N 1.220 121.495 120.300 -0.041 0.000 2.263 5 Y HA -0.077 4.469 4.550 -0.007 0.000 0.292 5 Y C 3.247 179.117 175.900 -0.049 0.000 1.130 5 Y CA 1.540 59.534 58.100 -0.178 0.000 1.179 5 Y CB -0.029 38.444 38.460 0.023 0.000 0.998 5 Y HN 0.871 nan 8.280 nan 0.000 0.532 6 S N -0.219 115.637 115.700 0.260 0.000 2.353 6 S HA -0.334 4.132 4.470 -0.007 0.000 0.222 6 S C 1.870 176.592 174.600 0.203 0.000 1.035 6 S CA 1.517 59.868 58.200 0.251 0.000 1.025 6 S CB -1.341 61.972 63.200 0.190 0.000 0.902 6 S HN 0.555 nan 8.310 nan 0.000 0.440 7 Y N 2.717 123.035 120.300 0.030 0.000 2.070 7 Y HA -0.049 4.497 4.550 -0.007 0.000 0.280 7 Y C 2.156 178.049 175.900 -0.012 0.000 1.148 7 Y CA 1.444 59.544 58.100 0.000 0.000 1.125 7 Y CB -0.797 37.643 38.460 -0.034 0.000 0.975 7 Y HN 0.219 nan 8.280 nan 0.000 0.492 8 L N -1.136 119.973 121.223 -0.189 0.000 1.990 8 L HA -0.287 4.049 4.340 -0.007 0.000 0.213 8 L C 2.356 179.099 176.870 -0.212 0.000 1.072 8 L CA 1.700 56.345 54.840 -0.325 0.000 0.755 8 L CB -0.813 41.041 42.059 -0.342 0.000 0.889 8 L HN 0.186 nan 8.230 nan 0.000 0.432 9 F N 0.133 120.094 119.950 0.018 0.000 2.365 9 F HA -0.166 4.356 4.527 -0.008 0.000 0.300 9 F C 2.641 178.437 175.800 -0.008 0.000 1.090 9 F CA 1.356 59.369 58.000 0.022 0.000 1.408 9 F CB -0.622 38.411 39.000 0.056 0.000 1.060 9 F HN 0.163 nan 8.300 nan 0.000 0.534 10 R N -0.689 119.886 120.500 0.124 0.000 2.080 10 R HA -0.037 4.299 4.340 -0.007 0.000 0.222 10 R C 1.837 178.139 176.300 0.004 0.000 1.107 10 R CA 0.957 57.097 56.100 0.067 0.000 0.980 10 R CB -0.515 29.817 30.300 0.054 0.000 0.879 10 R HN 0.011 nan 8.270 nan 0.000 0.439 11 M N 1.087 120.599 119.600 -0.146 0.000 2.086 11 M HA -0.045 4.431 4.480 -0.007 0.000 0.261 11 M C 2.357 178.652 176.300 -0.008 0.000 1.067 11 M CA 1.501 56.707 55.300 -0.157 0.000 1.116 11 M CB -0.695 31.652 32.600 -0.421 0.000 1.348 11 M HN 0.203 nan 8.290 nan 0.000 0.407 12 I N -0.368 120.195 120.570 -0.012 0.000 2.208 12 I HA -0.288 3.878 4.170 -0.007 0.000 0.245 12 I C 2.386 178.545 176.117 0.071 0.000 1.097 12 I CA 1.118 62.443 61.300 0.041 0.000 1.363 12 I CB -0.409 37.640 38.000 0.081 0.000 1.051 12 I HN 0.239 nan 8.210 nan 0.000 0.413 13 S N -0.863 114.894 115.700 0.095 0.000 2.419 13 S HA -0.220 4.246 4.470 -0.007 0.000 0.233 13 S C 1.952 176.603 174.600 0.085 0.000 1.016 13 S CA 0.943 59.195 58.200 0.087 0.000 0.974 13 S CB -0.472 62.783 63.200 0.092 0.000 0.786 13 S HN 0.512 nan 8.310 nan 0.000 0.492 14 H N 1.174 120.247 119.070 0.006 0.000 2.307 14 H HA 0.011 4.563 4.556 -0.006 0.000 0.303 14 H C 1.788 177.113 175.328 -0.004 0.000 1.073 14 H CA 1.344 57.392 56.048 -0.000 0.000 1.338 14 H CB 0.077 29.833 29.762 -0.011 0.000 1.389 14 H HN 0.269 nan 8.280 nan 0.000 0.503 15 E N 0.403 120.585 120.200 -0.031 0.000 2.106 15 E HA -0.130 4.216 4.350 -0.007 0.000 0.192 15 E C 2.447 178.996 176.600 -0.084 0.000 0.984 15 E CA 0.434 56.785 56.400 -0.081 0.000 0.806 15 E CB -0.086 29.616 29.700 0.002 0.000 0.750 15 E HN 0.498 nan 8.360 nan 0.000 0.458 16 M N 0.886 120.464 119.600 -0.038 0.000 2.065 16 M HA -0.164 4.312 4.480 -0.007 0.000 0.259 16 M C 2.193 178.459 176.300 -0.058 0.000 1.069 16 M CA 1.278 56.563 55.300 -0.025 0.000 1.110 16 M CB -0.919 31.691 32.600 0.018 0.000 1.328 16 M HN -0.003 nan 8.290 nan 0.000 0.405 17 K N 0.801 121.159 120.400 -0.069 0.000 2.032 17 K HA -0.199 4.117 4.320 -0.007 0.000 0.209 17 K C 1.818 178.341 176.600 -0.128 0.000 1.048 17 K CA 1.686 57.924 56.287 -0.082 0.000 0.927 17 K CB -0.278 32.176 32.500 -0.076 0.000 0.712 17 K HN 0.504 nan 8.250 nan 0.000 0.441 18 Q N 0.220 119.907 119.800 -0.189 0.000 2.046 18 Q HA -0.176 4.160 4.340 -0.007 0.000 0.200 18 Q C 2.162 178.084 176.000 -0.129 0.000 0.975 18 Q CA 1.558 57.256 55.803 -0.175 0.000 0.836 18 Q CB -0.177 28.431 28.738 -0.217 0.000 0.896 18 Q HN 0.133 nan 8.270 nan 0.000 0.428 19 K N 1.323 121.654 120.400 -0.115 0.000 2.044 19 K HA -0.191 4.125 4.320 -0.007 0.000 0.210 19 K C 1.846 178.370 176.600 -0.125 0.000 1.049 19 K CA 1.708 57.935 56.287 -0.100 0.000 0.927 19 K CB -0.652 31.801 32.500 -0.078 0.000 0.713 19 K HN 0.198 nan 8.250 nan 0.000 0.443 20 A N 1.096 123.830 122.820 -0.144 0.000 1.892 20 A HA -0.222 4.094 4.320 -0.007 0.000 0.218 20 A C 1.912 179.380 177.584 -0.195 0.000 1.188 20 A CA 2.226 54.139 52.037 -0.206 0.000 0.631 20 A CB -0.896 17.980 19.000 -0.207 0.000 0.822 20 A HN 0.497 nan 8.150 nan 0.000 0.447 21 D N -1.038 119.270 120.400 -0.154 0.000 2.144 21 D HA -0.174 4.462 4.640 -0.007 0.000 0.199 21 D C 2.069 178.295 176.300 -0.124 0.000 0.984 21 D CA 1.531 55.447 54.000 -0.140 0.000 0.834 21 D CB -0.398 40.337 40.800 -0.109 0.000 0.955 21 D HN 0.733 nan 8.370 nan 0.000 0.465 22 Q N 0.850 120.581 119.800 -0.114 0.000 2.084 22 Q HA -0.163 4.173 4.340 -0.007 0.000 0.202 22 Q C 1.896 177.828 176.000 -0.114 0.000 0.978 22 Q CA 1.229 56.971 55.803 -0.100 0.000 0.844 22 Q CB 0.190 28.875 28.738 -0.090 0.000 0.898 22 Q HN 0.152 nan 8.270 nan 0.000 0.426 23 K N 0.327 120.650 120.400 -0.129 0.000 2.057 23 K HA -0.095 4.221 4.320 -0.007 0.000 0.206 23 K C 2.213 178.742 176.600 -0.118 0.000 1.050 23 K CA 0.878 57.079 56.287 -0.143 0.000 0.935 23 K CB -0.230 32.191 32.500 -0.132 0.000 0.715 23 K HN 0.307 nan 8.250 nan 0.000 0.439 24 L N 1.540 122.702 121.223 -0.103 0.000 2.079 24 L HA -0.199 4.137 4.340 -0.007 0.000 0.210 24 L C 1.946 178.808 176.870 -0.014 0.000 1.081 24 L CA 1.561 56.357 54.840 -0.072 0.000 0.752 24 L CB -0.221 41.685 42.059 -0.254 0.000 0.896 24 L HN 0.257 nan 8.230 nan 0.000 0.433 25 E N -0.284 119.876 120.200 -0.068 0.000 2.418 25 E HA -0.194 4.152 4.350 -0.007 0.000 0.197 25 E C 1.928 178.493 176.600 -0.059 0.000 1.026 25 E CA 0.536 56.907 56.400 -0.048 0.000 0.862 25 E CB 0.032 29.698 29.700 -0.057 0.000 0.799 25 E HN 0.653 nan 8.360 nan 0.000 0.518 26 Q N -1.081 118.638 119.800 -0.136 0.000 2.378 26 Q HA -0.005 4.331 4.340 -0.007 0.000 0.205 26 Q C 0.961 176.799 176.000 -0.270 0.000 0.954 26 Q CA 0.565 56.224 55.803 -0.240 0.000 0.901 26 Q CB 0.066 28.584 28.738 -0.366 0.000 0.981 26 Q HN 0.271 nan 8.270 nan 0.000 0.483 27 F N -0.128 119.813 119.950 -0.014 0.000 2.727 27 F HA 0.081 4.607 4.527 -0.001 0.000 0.302 27 F C 0.148 175.965 175.800 0.028 0.000 1.097 27 F CA -0.082 57.939 58.000 0.036 0.000 1.330 27 F CB 0.657 39.725 39.000 0.113 0.000 1.084 27 F HN -0.036 nan 8.300 nan 0.000 0.578 28 D N 1.302 121.782 120.400 0.133 0.000 2.775 28 D HA -0.173 4.463 4.640 -0.007 0.000 0.235 28 D C -0.906 175.446 176.300 0.086 0.000 1.120 28 D CA 0.341 54.390 54.000 0.081 0.000 0.708 28 D CB -1.100 39.745 40.800 0.076 0.000 1.084 28 D HN -0.019 nan 8.370 nan 0.000 0.434 29 I N 1.064 121.677 120.570 0.071 0.000 2.498 29 I HA 0.310 4.475 4.170 -0.007 0.000 0.290 29 I C 1.258 177.346 176.117 -0.047 0.000 1.032 29 I CA -0.541 60.774 61.300 0.024 0.000 1.073 29 I CB 1.407 39.416 38.000 0.015 0.000 1.251 29 I HN 0.176 nan 8.210 nan 0.000 0.426 30 T N 1.292 115.821 114.554 -0.040 0.000 2.816 30 T HA 0.148 4.494 4.350 -0.007 0.000 0.282 30 T C 1.205 175.840 174.700 -0.108 0.000 0.993 30 T CA -0.451 61.615 62.100 -0.057 0.000 0.994 30 T CB 1.351 70.207 68.868 -0.021 0.000 1.025 30 T HN 0.651 nan 8.240 nan 0.000 0.529 31 N N 0.497 119.135 118.700 -0.104 0.000 2.084 31 N HA -0.206 4.530 4.740 -0.007 0.000 0.190 31 N C 1.632 177.070 175.510 -0.120 0.000 1.030 31 N CA 1.890 54.843 53.050 -0.161 0.000 0.849 31 N CB -0.257 38.198 38.487 -0.053 0.000 1.012 31 N HN 0.799 nan 8.380 nan 0.000 0.423 32 E N 0.142 120.360 120.200 0.030 0.000 2.077 32 E HA -0.178 4.168 4.350 -0.007 0.000 0.193 32 E C 2.201 178.845 176.600 0.073 0.000 0.989 32 E CA 1.152 57.618 56.400 0.110 0.000 0.800 32 E CB 0.043 29.788 29.700 0.075 0.000 0.746 32 E HN 0.521 nan 8.360 nan 0.000 0.452 33 Q N -0.775 119.040 119.800 0.025 0.000 2.119 33 Q HA -0.106 4.230 4.340 -0.007 0.000 0.201 33 Q C 2.218 178.249 176.000 0.052 0.000 0.972 33 Q CA 1.193 57.023 55.803 0.044 0.000 0.847 33 Q CB -0.131 28.629 28.738 0.036 0.000 0.903 33 Q HN 0.333 nan 8.270 nan 0.000 0.433 34 G N 0.327 109.091 108.800 -0.059 0.000 2.418 34 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.217 34 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.217 34 G C 1.091 175.995 174.900 0.008 0.000 1.158 34 G CA 0.783 45.825 45.100 -0.097 0.000 0.771 34 G HN 0.343 nan 8.290 nan 0.000 0.545 35 H N 0.476 119.604 119.070 0.097 0.000 2.389 35 H HA -0.024 4.529 4.556 -0.005 0.000 0.299 35 H C 2.897 178.329 175.328 0.174 0.000 1.081 35 H CA 1.614 57.740 56.048 0.129 0.000 1.345 35 H CB -0.598 29.212 29.762 0.080 0.000 1.393 35 H HN 0.257 nan 8.280 nan 0.000 0.520 36 T N 1.706 116.410 114.554 0.251 0.000 2.674 36 T HA -0.090 4.256 4.350 -0.007 0.000 0.265 36 T C 2.505 177.354 174.700 0.248 0.000 1.039 36 T CA 0.872 63.105 62.100 0.221 0.000 1.150 36 T CB -0.437 68.516 68.868 0.141 0.000 0.864 36 T HN 0.148 nan 8.240 nan 0.000 0.427 37 L N 0.726 122.074 121.223 0.207 0.000 2.012 37 L HA -0.080 4.256 4.340 -0.007 0.000 0.210 37 L C 3.056 180.053 176.870 0.212 0.000 1.073 37 L CA 1.584 56.534 54.840 0.183 0.000 0.748 37 L CB -1.111 41.051 42.059 0.171 0.000 0.891 37 L HN 0.386 nan 8.230 nan 0.000 0.431 38 G N -1.325 107.626 108.800 0.251 0.000 2.442 38 G HA2 -0.349 3.606 3.960 -0.007 0.000 0.219 38 G HA3 -0.349 3.606 3.960 -0.007 0.000 0.219 38 G C 1.474 176.555 174.900 0.302 0.000 1.141 38 G CA 0.837 46.094 45.100 0.261 0.000 0.763 38 G HN 0.352 nan 8.290 nan 0.000 0.554 39 Y N 1.116 121.554 120.300 0.230 0.000 2.145 39 Y HA -0.023 4.522 4.550 -0.008 0.000 0.286 39 Y C 2.592 178.647 175.900 0.258 0.000 1.145 39 Y CA 1.342 59.594 58.100 0.252 0.000 1.148 39 Y CB -0.312 38.244 38.460 0.160 0.000 0.981 39 Y HN 0.110 nan 8.280 nan 0.000 0.507 40 L N -1.213 120.107 121.223 0.160 0.000 2.046 40 L HA -0.266 4.070 4.340 -0.007 0.000 0.208 40 L C 2.322 179.199 176.870 0.011 0.000 1.077 40 L CA 1.775 56.648 54.840 0.056 0.000 0.747 40 L CB -0.917 41.212 42.059 0.116 0.000 0.896 40 L HN 0.300 nan 8.230 nan 0.000 0.432 41 Y N 0.687 120.960 120.300 -0.046 0.000 2.165 41 Y HA -0.304 4.243 4.550 -0.005 0.000 0.286 41 Y C 2.351 178.168 175.900 -0.138 0.000 1.155 41 Y CA 1.581 59.637 58.100 -0.074 0.000 1.164 41 Y CB -0.125 38.303 38.460 -0.054 0.000 0.978 41 Y HN 0.118 nan 8.280 nan 0.000 0.513 42 A N -2.038 120.682 122.820 -0.168 0.000 2.147 42 A HA 0.049 4.365 4.320 -0.007 0.000 0.211 42 A C 0.838 177.966 177.584 -0.760 0.000 1.160 42 A CA 0.575 52.349 52.037 -0.438 0.000 0.781 42 A CB -0.311 18.479 19.000 -0.351 0.000 0.842 42 A HN 0.602 nan 8.150 nan 0.000 0.475 43 H N -0.992 117.864 119.070 -0.355 0.000 2.505 43 H HA 0.260 4.812 4.556 -0.008 0.000 0.260 43 H C 0.725 175.914 175.328 -0.232 0.000 1.168 43 H CA -0.150 55.687 56.048 -0.352 0.000 0.945 43 H CB 0.296 29.677 29.762 -0.634 0.000 1.800 43 H HN 0.582 nan 8.280 nan 0.000 0.586 44 Q N 0.772 120.491 119.800 -0.135 0.000 2.163 44 Q HA -0.106 4.230 4.340 -0.007 0.000 0.198 44 Q C 2.284 178.263 176.000 -0.036 0.000 0.954 44 Q CA 0.475 56.237 55.803 -0.069 0.000 0.851 44 Q CB 0.375 29.066 28.738 -0.079 0.000 0.928 44 Q HN 0.489 nan 8.270 nan 0.000 0.459 45 Q N 0.793 120.552 119.800 -0.069 0.000 2.274 45 Q HA -0.267 4.069 4.340 -0.007 0.000 0.217 45 Q C 0.241 176.241 176.000 -0.001 0.000 1.008 45 Q CA 1.995 57.772 55.803 -0.042 0.000 0.925 45 Q CB -0.346 28.354 28.738 -0.064 0.000 0.957 45 Q HN 0.406 nan 8.270 nan 0.000 0.416 46 D N -0.073 120.335 120.400 0.014 0.000 2.449 46 D HA 0.279 4.914 4.640 -0.007 0.000 0.210 46 D C 0.285 176.617 176.300 0.053 0.000 1.094 46 D CA 0.985 55.005 54.000 0.033 0.000 0.846 46 D CB 1.061 41.877 40.800 0.028 0.000 1.003 46 D HN 0.454 nan 8.370 nan 0.000 0.504 47 G N 1.330 110.162 108.800 0.053 0.000 3.434 47 G HA2 -0.096 3.860 3.960 -0.007 0.000 0.686 47 G HA3 -0.096 3.860 3.960 -0.007 0.000 0.686 47 G C -0.900 173.998 174.900 -0.004 0.000 1.099 47 G CA -0.773 44.350 45.100 0.040 0.000 0.931 47 G HN 0.098 nan 8.290 nan 0.000 0.520 48 L N 2.044 123.251 121.223 -0.027 0.000 2.346 48 L HA 0.857 5.192 4.340 -0.007 0.000 0.274 48 L C 1.087 177.924 176.870 -0.055 0.000 1.007 48 L CA -0.651 54.188 54.840 -0.002 0.000 0.818 48 L CB 2.357 44.460 42.059 0.073 0.000 1.284 48 L HN 0.860 nan 8.230 nan 0.000 0.424 49 T N -2.498 112.033 114.554 -0.037 0.000 2.948 49 T HA 0.264 4.610 4.350 -0.007 0.000 0.285 49 T C 0.633 175.314 174.700 -0.033 0.000 1.019 49 T CA -0.718 61.347 62.100 -0.058 0.000 1.013 49 T CB 1.613 70.449 68.868 -0.053 0.000 1.117 49 T HN 0.600 nan 8.240 nan 0.000 0.533 50 Q N 0.147 119.924 119.800 -0.039 0.000 2.135 50 Q HA -0.173 4.162 4.340 -0.007 0.000 0.204 50 Q C 2.161 178.141 176.000 -0.033 0.000 0.981 50 Q CA 1.377 57.162 55.803 -0.030 0.000 0.856 50 Q CB -0.216 28.505 28.738 -0.028 0.000 0.902 50 Q HN 0.604 nan 8.270 nan 0.000 0.425 51 N N 0.769 119.448 118.700 -0.034 0.000 2.084 51 N HA -0.155 4.581 4.740 -0.007 0.000 0.190 51 N C 1.314 176.798 175.510 -0.044 0.000 1.030 51 N CA 1.304 54.332 53.050 -0.037 0.000 0.849 51 N CB -0.150 38.319 38.487 -0.030 0.000 1.012 51 N HN 0.248 nan 8.380 nan 0.000 0.423 52 D N 1.066 121.450 120.400 -0.027 0.000 2.116 52 D HA -0.137 4.499 4.640 -0.007 0.000 0.193 52 D C 2.133 178.391 176.300 -0.071 0.000 0.998 52 D CA 0.778 54.768 54.000 -0.016 0.000 0.836 52 D CB -0.344 40.481 40.800 0.042 0.000 0.951 52 D HN 0.354 nan 8.370 nan 0.000 0.449 53 I N 1.313 121.847 120.570 -0.060 0.000 2.226 53 I HA -0.252 3.914 4.170 -0.007 0.000 0.245 53 I C 2.601 178.583 176.117 -0.225 0.000 1.100 53 I CA 1.045 62.244 61.300 -0.169 0.000 1.374 53 I CB -0.272 37.708 38.000 -0.034 0.000 1.057 53 I HN -0.080 nan 8.210 nan 0.000 0.413 54 A N 0.925 123.668 122.820 -0.129 0.000 1.877 54 A HA -0.224 4.092 4.320 -0.007 0.000 0.216 54 A C 2.349 179.855 177.584 -0.131 0.000 1.186 54 A CA 1.704 53.674 52.037 -0.111 0.000 0.620 54 A CB -0.456 18.503 19.000 -0.069 0.000 0.822 54 A HN 0.317 nan 8.150 nan 0.000 0.443 55 K N -0.479 119.846 120.400 -0.126 0.000 2.057 55 K HA -0.027 4.289 4.320 -0.007 0.000 0.206 55 K C 2.298 178.798 176.600 -0.167 0.000 1.050 55 K CA 1.084 57.301 56.287 -0.117 0.000 0.935 55 K CB -0.311 32.138 32.500 -0.085 0.000 0.715 55 K HN 0.432 nan 8.250 nan 0.000 0.439 56 A N 0.791 123.451 122.820 -0.267 0.000 1.972 56 A HA -0.113 4.203 4.320 -0.007 0.000 0.219 56 A C 1.806 179.178 177.584 -0.353 0.000 1.169 56 A CA 1.266 53.081 52.037 -0.370 0.000 0.635 56 A CB -0.177 18.366 19.000 -0.761 0.000 0.810 56 A HN 0.102 nan 8.150 nan 0.000 0.446 57 L N -1.194 119.824 121.223 -0.341 0.000 2.529 57 L HA 0.138 4.474 4.340 -0.007 0.000 0.223 57 L C 0.623 177.405 176.870 -0.145 0.000 1.113 57 L CA 0.904 55.604 54.840 -0.233 0.000 0.861 57 L CB -0.931 41.007 42.059 -0.203 0.000 1.012 57 L HN 0.552 nan 8.230 nan 0.000 0.461 58 Q N 0.265 119.987 119.800 -0.129 0.000 2.460 58 Q HA -0.213 4.123 4.340 -0.007 0.000 0.311 58 Q C -0.373 175.585 176.000 -0.069 0.000 1.396 58 Q CA 0.514 56.265 55.803 -0.087 0.000 0.838 58 Q CB -0.742 27.950 28.738 -0.077 0.000 1.140 58 Q HN 0.287 nan 8.270 nan 0.000 0.415 59 R N -0.515 119.944 120.500 -0.069 0.000 2.867 59 R HA 0.539 4.875 4.340 -0.007 0.000 0.268 59 R C 0.393 176.667 176.300 -0.043 0.000 1.014 59 R CA -0.134 55.937 56.100 -0.048 0.000 0.946 59 R CB 1.007 31.281 30.300 -0.044 0.000 1.208 59 R HN 0.274 nan 8.270 nan 0.000 0.477 60 T N -2.427 112.109 114.554 -0.030 0.000 2.788 60 T HA 0.198 4.544 4.350 -0.007 0.000 0.287 60 T C 1.527 176.212 174.700 -0.025 0.000 1.007 60 T CA 0.011 62.096 62.100 -0.026 0.000 1.005 60 T CB 0.983 69.841 68.868 -0.018 0.000 1.012 60 T HN 0.604 nan 8.240 nan 0.000 0.530 61 G N 1.079 109.866 108.800 -0.022 0.000 2.418 61 G HA2 -0.054 3.902 3.960 -0.007 0.000 0.217 61 G HA3 -0.054 3.902 3.960 -0.007 0.000 0.217 61 G C -0.460 174.432 174.900 -0.014 0.000 1.158 61 G CA 0.548 45.636 45.100 -0.020 0.000 0.771 61 G HN 0.717 nan 8.290 nan 0.000 0.545 62 P HA -0.053 nan 4.420 nan 0.000 0.217 62 P C 1.795 179.092 177.300 -0.004 0.000 1.150 62 P CA 1.448 64.544 63.100 -0.006 0.000 0.832 62 P CB -0.261 31.436 31.700 -0.005 0.000 0.787 63 T N 0.498 115.048 114.554 -0.006 0.000 2.652 63 T HA -0.089 4.257 4.350 -0.007 0.000 0.267 63 T C 2.015 176.715 174.700 -0.000 0.000 1.039 63 T CA 1.595 63.694 62.100 -0.002 0.000 1.153 63 T CB -0.953 67.912 68.868 -0.005 0.000 0.863 63 T HN -0.120 nan 8.240 nan 0.000 0.428 64 V N 1.150 121.059 119.914 -0.008 0.000 2.343 64 V HA -0.166 3.950 4.120 -0.007 0.000 0.247 64 V C 2.698 178.793 176.094 0.001 0.000 1.051 64 V CA 1.916 64.213 62.300 -0.006 0.000 1.036 64 V CB -0.921 30.890 31.823 -0.020 0.000 0.654 64 V HN 0.485 nan 8.190 nan 0.000 0.451 65 S N 0.368 116.066 115.700 -0.003 0.000 2.374 65 S HA -0.275 4.191 4.470 -0.007 0.000 0.227 65 S C 1.871 176.475 174.600 0.007 0.000 1.037 65 S CA 2.366 60.567 58.200 0.001 0.000 1.024 65 S CB -0.473 62.726 63.200 -0.002 0.000 0.861 65 S HN 0.685 nan 8.310 nan 0.000 0.456 66 N N 0.799 119.504 118.700 0.008 0.000 2.142 66 N HA 0.076 4.812 4.740 -0.007 0.000 0.186 66 N C 1.688 177.209 175.510 0.018 0.000 1.023 66 N CA 1.183 54.241 53.050 0.012 0.000 0.852 66 N CB -0.370 38.124 38.487 0.011 0.000 0.998 66 N HN 0.342 nan 8.380 nan 0.000 0.424 67 L N 0.242 121.477 121.223 0.020 0.000 1.989 67 L HA -0.153 4.183 4.340 -0.007 0.000 0.211 67 L C 2.030 178.920 176.870 0.034 0.000 1.071 67 L CA 0.991 55.849 54.840 0.029 0.000 0.749 67 L CB -0.500 41.579 42.059 0.033 0.000 0.890 67 L HN 0.209 nan 8.230 nan 0.000 0.431 68 L N -0.789 120.451 121.223 0.029 0.000 2.083 68 L HA -0.237 4.099 4.340 -0.007 0.000 0.209 68 L C 2.808 179.696 176.870 0.031 0.000 1.083 68 L CA 1.224 56.081 54.840 0.029 0.000 0.752 68 L CB -0.545 41.524 42.059 0.018 0.000 0.899 68 L HN 0.262 nan 8.230 nan 0.000 0.433 69 R N 0.577 121.092 120.500 0.026 0.000 2.081 69 R HA -0.212 4.124 4.340 -0.007 0.000 0.235 69 R C 2.110 178.429 176.300 0.033 0.000 1.131 69 R CA 2.069 58.185 56.100 0.028 0.000 0.960 69 R CB -0.198 30.115 30.300 0.022 0.000 0.856 69 R HN 0.396 nan 8.270 nan 0.000 0.436 70 N N -0.474 118.246 118.700 0.033 0.000 2.084 70 N HA -0.170 4.565 4.740 -0.007 0.000 0.190 70 N C 1.509 177.045 175.510 0.044 0.000 1.030 70 N CA 1.010 54.081 53.050 0.035 0.000 0.849 70 N CB -0.009 38.498 38.487 0.034 0.000 1.012 70 N HN 0.069 nan 8.380 nan 0.000 0.423 71 L N 1.468 122.721 121.223 0.048 0.000 2.046 71 L HA -0.067 4.269 4.340 -0.007 0.000 0.208 71 L C 2.305 179.210 176.870 0.059 0.000 1.077 71 L CA 1.600 56.474 54.840 0.057 0.000 0.747 71 L CB -1.368 40.727 42.059 0.061 0.000 0.896 71 L HN 0.374 nan 8.230 nan 0.000 0.432 72 E N -0.101 120.133 120.200 0.056 0.000 2.106 72 E HA -0.262 4.084 4.350 -0.007 0.000 0.192 72 E C 2.314 178.950 176.600 0.061 0.000 0.984 72 E CA 0.836 57.275 56.400 0.065 0.000 0.806 72 E CB -0.004 29.733 29.700 0.061 0.000 0.750 72 E HN 0.372 nan 8.360 nan 0.000 0.458 73 R N 0.649 121.179 120.500 0.050 0.000 2.241 73 R HA -0.100 4.236 4.340 -0.007 0.000 0.224 73 R C 1.436 177.763 176.300 0.045 0.000 1.101 73 R CA 1.313 57.439 56.100 0.044 0.000 0.995 73 R CB 0.088 30.410 30.300 0.036 0.000 0.870 73 R HN -0.016 nan 8.270 nan 0.000 0.463 74 K N 0.088 120.518 120.400 0.051 0.000 2.374 74 K HA 0.112 4.428 4.320 -0.007 0.000 0.196 74 K C -0.199 176.434 176.600 0.055 0.000 1.023 74 K CA -0.113 56.205 56.287 0.051 0.000 1.103 74 K CB 0.689 33.223 32.500 0.056 0.000 0.848 74 K HN 0.000 nan 8.250 nan 0.000 0.528 75 K N 0.160 120.598 120.400 0.063 0.000 3.230 75 K HA -0.193 4.123 4.320 -0.007 0.000 0.285 75 K C 0.491 177.142 176.600 0.084 0.000 1.196 75 K CA 0.515 56.848 56.287 0.075 0.000 0.838 75 K CB -2.057 30.477 32.500 0.057 0.000 1.262 75 K HN 0.269 nan 8.250 nan 0.000 0.492 76 L N -0.105 121.166 121.223 0.080 0.000 2.446 76 L HA 0.176 4.512 4.340 -0.007 0.000 0.219 76 L C 1.418 178.348 176.870 0.100 0.000 1.116 76 L CA 0.590 55.475 54.840 0.075 0.000 0.844 76 L CB 0.004 42.099 42.059 0.060 0.000 0.970 76 L HN 0.325 nan 8.230 nan 0.000 0.457 77 I N -4.164 116.475 120.570 0.115 0.000 3.264 77 I HA 0.551 4.717 4.170 -0.007 0.000 0.315 77 I C -1.037 175.198 176.117 0.197 0.000 1.154 77 I CA -1.069 60.298 61.300 0.112 0.000 0.962 77 I CB 2.278 40.300 38.000 0.036 0.000 1.265 77 I HN -0.090 nan 8.210 nan 0.000 0.463 78 Y N -0.134 120.212 120.300 0.077 0.000 2.670 78 Y HA 0.814 5.359 4.550 -0.008 0.000 0.334 78 Y C -1.622 174.348 175.900 0.117 0.000 1.185 78 Y CA -1.215 56.936 58.100 0.086 0.000 1.053 78 Y CB 1.273 39.784 38.460 0.085 0.000 1.298 78 Y HN 0.865 nan 8.280 nan 0.000 0.459 79 R N 1.097 121.744 120.500 0.246 0.000 2.740 79 R HA 0.655 4.991 4.340 -0.007 0.000 0.273 79 R C -2.154 174.336 176.300 0.317 0.000 0.998 79 R CA -0.871 55.302 56.100 0.121 0.000 0.900 79 R CB 2.540 32.842 30.300 0.004 0.000 1.223 79 R HN 0.990 nan 8.270 nan 0.000 0.466 80 Y N -1.510 118.844 120.300 0.090 0.000 2.534 80 Y HA 0.619 5.164 4.550 -0.008 0.000 0.345 80 Y C -0.652 175.280 175.900 0.053 0.000 1.031 80 Y CA -1.374 56.787 58.100 0.100 0.000 1.022 80 Y CB 0.890 39.438 38.460 0.147 0.000 1.292 80 Y HN 0.283 nan 8.280 nan 0.000 0.459 90 N N 3.200 121.605 118.700 -0.492 0.000 2.498 90 N HA 0.387 5.122 4.740 -0.007 0.000 0.287 90 N C -0.431 174.788 175.510 -0.485 0.000 1.097 90 N CA -0.326 52.380 53.050 -0.575 0.000 0.973 90 N CB 0.989 38.892 38.487 -0.974 0.000 1.153 90 N HN 0.368 nan 8.380 nan 0.000 0.472 91 I N 0.889 121.294 120.570 -0.275 0.000 2.354 91 I HA 0.437 4.603 4.170 -0.007 0.000 0.292 91 I C 0.967 176.938 176.117 -0.243 0.000 0.989 91 I CA -0.615 60.553 61.300 -0.219 0.000 1.188 91 I CB 0.700 38.637 38.000 -0.105 0.000 1.342 91 I HN 0.381 nan 8.210 nan 0.000 0.457 92 G N 5.438 113.941 108.800 -0.494 0.000 2.519 92 G HA2 0.600 4.556 3.960 -0.007 0.000 0.307 92 G HA3 0.600 4.556 3.960 -0.007 0.000 0.307 92 G C -1.549 173.123 174.900 -0.380 0.000 1.266 92 G CA -0.545 44.234 45.100 -0.535 0.000 0.970 92 G HN 0.372 nan 8.290 nan 0.000 0.481 93 L N 1.830 123.017 121.223 -0.060 0.000 2.276 93 L HA 0.508 4.844 4.340 -0.007 0.000 0.286 93 L C 1.368 178.379 176.870 0.234 0.000 1.061 93 L CA -0.310 54.581 54.840 0.085 0.000 0.807 93 L CB 0.998 43.114 42.059 0.095 0.000 1.177 93 L HN 0.771 nan 8.230 nan 0.000 0.429 94 T N 0.211 114.917 114.554 0.254 0.000 2.732 94 T HA 0.147 4.493 4.350 -0.007 0.000 0.287 94 T C 1.202 175.971 174.700 0.116 0.000 0.993 94 T CA 0.111 62.347 62.100 0.227 0.000 0.966 94 T CB 0.372 69.340 68.868 0.167 0.000 1.047 94 T HN 0.636 nan 8.240 nan 0.000 0.527 95 T N 1.211 115.804 114.554 0.065 0.000 2.777 95 T HA -0.104 4.241 4.350 -0.007 0.000 0.266 95 T C 2.408 177.119 174.700 0.017 0.000 1.040 95 T CA 1.767 63.888 62.100 0.035 0.000 1.141 95 T CB -0.765 68.110 68.868 0.012 0.000 0.868 95 T HN 0.857 nan 8.240 nan 0.000 0.444 96 S N 1.207 116.916 115.700 0.015 0.000 2.399 96 S HA -0.013 4.453 4.470 -0.007 0.000 0.231 96 S C 2.351 176.933 174.600 -0.029 0.000 1.022 96 S CA 1.181 59.378 58.200 -0.004 0.000 0.983 96 S CB -0.984 62.222 63.200 0.011 0.000 0.803 96 S HN 0.512 nan 8.310 nan 0.000 0.480 97 G N 1.886 110.687 108.800 0.001 0.000 2.402 97 G HA2 -0.003 3.953 3.960 -0.007 0.000 0.216 97 G HA3 -0.003 3.953 3.960 -0.007 0.000 0.216 97 G C 1.411 176.263 174.900 -0.080 0.000 1.162 97 G CA 0.820 45.907 45.100 -0.022 0.000 0.777 97 G HN 0.549 nan 8.290 nan 0.000 0.539 98 I N 0.280 120.847 120.570 -0.005 0.000 2.226 98 I HA -0.139 4.027 4.170 -0.007 0.000 0.245 98 I C 2.806 178.845 176.117 -0.130 0.000 1.100 98 I CA 1.137 62.452 61.300 0.026 0.000 1.374 98 I CB -0.126 37.959 38.000 0.141 0.000 1.057 98 I HN 0.116 nan 8.210 nan 0.000 0.413 99 K N 0.488 120.823 120.400 -0.108 0.000 2.097 99 K HA -0.152 4.164 4.320 -0.007 0.000 0.206 99 K C 2.153 178.590 176.600 -0.272 0.000 1.049 99 K CA 1.145 57.347 56.287 -0.142 0.000 0.933 99 K CB -0.111 32.344 32.500 -0.076 0.000 0.717 99 K HN 0.318 nan 8.250 nan 0.000 0.442 100 L N 0.750 121.771 121.223 -0.337 0.000 2.027 100 L HA -0.175 4.161 4.340 -0.007 0.000 0.206 100 L C 2.211 178.389 176.870 -1.152 0.000 1.074 100 L CA 1.147 55.651 54.840 -0.559 0.000 0.745 100 L CB -0.175 41.645 42.059 -0.399 0.000 0.898 100 L HN 0.020 nan 8.230 nan 0.000 0.433 101 V N 0.173 119.446 119.914 -1.069 0.000 2.343 101 V HA -0.298 3.818 4.120 -0.007 0.000 0.247 101 V C 2.348 177.866 176.094 -0.960 0.000 1.051 101 V CA 1.893 63.394 62.300 -1.331 0.000 1.036 101 V CB -0.430 30.877 31.823 -0.860 0.000 0.654 101 V HN 0.500 nan 8.190 nan 0.000 0.451 102 E N 0.215 120.012 120.200 -0.671 0.000 2.110 102 E HA -0.185 4.161 4.350 -0.007 0.000 0.193 102 E C 2.298 178.734 176.600 -0.274 0.000 0.988 102 E CA 1.222 57.383 56.400 -0.399 0.000 0.804 102 E CB -0.346 29.208 29.700 -0.243 0.000 0.745 102 E HN 0.604 nan 8.360 nan 0.000 0.458 103 A N 1.012 123.625 122.820 -0.345 0.000 2.024 103 A HA -0.156 4.160 4.320 -0.007 0.000 0.220 103 A C 1.892 179.433 177.584 -0.073 0.000 1.164 103 A CA 0.916 52.834 52.037 -0.200 0.000 0.643 103 A CB -0.958 17.881 19.000 -0.268 0.000 0.806 103 A HN 0.259 nan 8.150 nan 0.000 0.451 104 F N 0.244 120.014 119.950 -0.300 0.000 2.250 104 F HA -0.206 4.315 4.527 -0.010 0.000 0.301 104 F C 2.607 178.431 175.800 0.041 0.000 1.077 104 F CA 0.985 58.872 58.000 -0.190 0.000 1.348 104 F CB -0.600 38.302 39.000 -0.164 0.000 1.040 104 F HN 0.191 nan 8.300 nan 0.000 0.509 105 T N -0.454 114.260 114.554 0.267 0.000 2.803 105 T HA -0.229 4.117 4.350 -0.007 0.000 0.269 105 T C 2.129 177.006 174.700 0.294 0.000 1.052 105 T CA 1.603 63.900 62.100 0.328 0.000 1.136 105 T CB -0.463 68.497 68.868 0.152 0.000 0.864 105 T HN 0.428 nan 8.240 nan 0.000 0.467 106 S N 1.288 117.113 115.700 0.208 0.000 2.440 106 S HA -0.060 4.406 4.470 -0.007 0.000 0.238 106 S C 2.005 176.690 174.600 0.141 0.000 1.010 106 S CA 0.698 59.002 58.200 0.173 0.000 0.972 106 S CB -0.809 62.502 63.200 0.185 0.000 0.774 106 S HN 0.550 nan 8.310 nan 0.000 0.501 107 I N 0.145 120.780 120.570 0.109 0.000 2.179 107 I HA -0.124 4.041 4.170 -0.007 0.000 0.242 107 I C 2.170 178.207 176.117 -0.132 0.000 1.088 107 I CA 1.530 62.787 61.300 -0.072 0.000 1.357 107 I CB -0.501 37.343 38.000 -0.261 0.000 1.051 107 I HN 0.238 nan 8.210 nan 0.000 0.409 108 F N 1.205 121.187 119.950 0.054 0.000 2.102 108 F HA -0.212 4.313 4.527 -0.003 0.000 0.298 108 F C 2.315 178.135 175.800 0.032 0.000 1.105 108 F CA 1.342 59.363 58.000 0.036 0.000 1.239 108 F CB -0.751 38.270 39.000 0.035 0.000 0.991 108 F HN 0.089 nan 8.300 nan 0.000 0.474 109 D N 0.243 120.780 120.400 0.230 0.000 2.097 109 D HA -0.166 4.470 4.640 -0.007 0.000 0.195 109 D C 2.080 178.432 176.300 0.087 0.000 0.989 109 D CA 1.351 55.432 54.000 0.136 0.000 0.827 109 D CB -0.620 40.248 40.800 0.115 0.000 0.966 109 D HN 0.347 nan 8.370 nan 0.000 0.456 110 E N -0.213 120.028 120.200 0.069 0.000 2.118 110 E HA -0.121 4.225 4.350 -0.007 0.000 0.195 110 E C 2.185 178.800 176.600 0.023 0.000 0.992 110 E CA 0.761 57.182 56.400 0.035 0.000 0.804 110 E CB -0.026 29.684 29.700 0.018 0.000 0.741 110 E HN 0.261 nan 8.360 nan 0.000 0.458 111 M N -0.047 119.567 119.600 0.022 0.000 2.200 111 M HA -0.142 4.334 4.480 -0.007 0.000 0.265 111 M C 2.251 178.574 176.300 0.038 0.000 1.066 111 M CA 1.066 56.376 55.300 0.016 0.000 1.127 111 M CB 0.012 32.611 32.600 -0.001 0.000 1.379 111 M HN -0.037 nan 8.290 nan 0.000 0.420 112 E N 0.545 120.783 120.200 0.063 0.000 2.051 112 E HA -0.204 4.142 4.350 -0.007 0.000 0.192 112 E C 1.990 178.616 176.600 0.044 0.000 0.991 112 E CA 1.576 58.013 56.400 0.061 0.000 0.799 112 E CB -0.069 29.676 29.700 0.074 0.000 0.748 112 E HN 0.313 nan 8.360 nan 0.000 0.449 113 Q N -0.164 119.661 119.800 0.040 0.000 2.079 113 Q HA -0.075 4.261 4.340 -0.007 0.000 0.200 113 Q C 2.328 178.342 176.000 0.023 0.000 0.974 113 Q CA 1.957 57.778 55.803 0.030 0.000 0.840 113 Q CB -0.834 27.921 28.738 0.029 0.000 0.898 113 Q HN 0.364 nan 8.270 nan 0.000 0.430 114 T N 1.876 116.442 114.554 0.019 0.000 2.759 114 T HA -0.120 4.226 4.350 -0.007 0.000 0.269 114 T C 2.054 176.763 174.700 0.015 0.000 1.042 114 T CA 0.971 63.078 62.100 0.012 0.000 1.140 114 T CB -0.204 68.666 68.868 0.004 0.000 0.864 114 T HN 0.148 nan 8.240 nan 0.000 0.455 115 L N 0.314 121.550 121.223 0.022 0.000 2.023 115 L HA -0.047 4.289 4.340 -0.007 0.000 0.205 115 L C 2.708 179.594 176.870 0.026 0.000 1.073 115 L CA 0.774 55.630 54.840 0.026 0.000 0.745 115 L CB -0.653 41.426 42.059 0.034 0.000 0.900 115 L HN 0.104 nan 8.230 nan 0.000 0.435 116 V N 0.172 120.103 119.914 0.028 0.000 2.278 116 V HA -0.340 3.775 4.120 -0.007 0.000 0.251 116 V C 2.599 178.706 176.094 0.022 0.000 1.062 116 V CA 2.232 64.548 62.300 0.026 0.000 1.038 116 V CB -0.762 31.077 31.823 0.026 0.000 0.646 116 V HN 0.683 nan 8.190 nan 0.000 0.447 117 S N -1.044 114.667 115.700 0.019 0.000 2.584 117 S HA -0.214 4.252 4.470 -0.007 0.000 0.240 117 S C 1.685 176.293 174.600 0.014 0.000 0.975 117 S CA 1.299 59.508 58.200 0.015 0.000 0.949 117 S CB -0.276 62.931 63.200 0.013 0.000 0.761 117 S HN 0.556 nan 8.310 nan 0.000 0.536 118 Q N 0.485 120.295 119.800 0.016 0.000 2.269 118 Q HA 0.398 4.734 4.340 -0.007 0.000 0.201 118 Q C 0.312 176.322 176.000 0.016 0.000 0.946 118 Q CA 0.757 56.569 55.803 0.015 0.000 0.877 118 Q CB 0.023 28.772 28.738 0.018 0.000 0.963 118 Q HN 0.641 nan 8.270 nan 0.000 0.472 119 L N -0.478 120.756 121.223 0.019 0.000 2.303 119 L HA 0.490 4.826 4.340 -0.007 0.000 0.266 119 L C 0.293 177.173 176.870 0.017 0.000 1.011 119 L CA -1.089 53.763 54.840 0.019 0.000 0.818 119 L CB 1.780 43.853 42.059 0.024 0.000 1.326 119 L HN -0.037 nan 8.230 nan 0.000 0.435 120 S N -1.090 114.619 115.700 0.016 0.000 2.606 120 S HA 0.020 4.486 4.470 -0.007 0.000 0.257 120 S C 0.844 175.454 174.600 0.016 0.000 1.327 120 S CA -0.163 58.046 58.200 0.015 0.000 0.984 120 S CB 0.979 64.188 63.200 0.014 0.000 0.941 120 S HN 0.790 nan 8.310 nan 0.000 0.576 121 E N 0.375 120.583 120.200 0.014 0.000 2.051 121 E HA -0.234 4.112 4.350 -0.007 0.000 0.192 121 E C 2.020 178.629 176.600 0.016 0.000 0.991 121 E CA 1.482 57.891 56.400 0.015 0.000 0.799 121 E CB -0.214 29.494 29.700 0.013 0.000 0.748 121 E HN 0.874 nan 8.360 nan 0.000 0.449 122 E N 0.395 120.604 120.200 0.015 0.000 2.072 122 E HA -0.225 4.121 4.350 -0.007 0.000 0.191 122 E C 1.854 178.465 176.600 0.019 0.000 0.985 122 E CA 1.190 57.600 56.400 0.016 0.000 0.801 122 E CB 0.023 29.732 29.700 0.014 0.000 0.750 122 E HN 0.290 nan 8.360 nan 0.000 0.452 123 E N 0.179 120.391 120.200 0.020 0.000 2.160 123 E HA -0.210 4.136 4.350 -0.007 0.000 0.195 123 E C 1.869 178.486 176.600 0.028 0.000 0.991 123 E CA 1.424 57.839 56.400 0.024 0.000 0.810 123 E CB -0.115 29.599 29.700 0.024 0.000 0.742 123 E HN 0.331 nan 8.360 nan 0.000 0.466 124 N N 0.393 119.108 118.700 0.025 0.000 2.142 124 N HA -0.138 4.597 4.740 -0.007 0.000 0.186 124 N C 1.554 177.079 175.510 0.026 0.000 1.023 124 N CA 1.079 54.145 53.050 0.027 0.000 0.852 124 N CB 0.106 38.607 38.487 0.024 0.000 0.998 124 N HN 0.164 nan 8.380 nan 0.000 0.424 125 E N 0.590 120.802 120.200 0.021 0.000 2.077 125 E HA -0.202 4.144 4.350 -0.007 0.000 0.193 125 E C 1.916 178.528 176.600 0.020 0.000 0.989 125 E CA 0.921 57.332 56.400 0.019 0.000 0.800 125 E CB -0.054 29.655 29.700 0.015 0.000 0.746 125 E HN 0.452 nan 8.360 nan 0.000 0.452 126 Q N 0.204 120.017 119.800 0.023 0.000 2.020 126 Q HA -0.198 4.137 4.340 -0.007 0.000 0.202 126 Q C 2.259 178.279 176.000 0.033 0.000 0.982 126 Q CA 1.579 57.398 55.803 0.026 0.000 0.838 126 Q CB -0.235 28.520 28.738 0.028 0.000 0.899 126 Q HN 0.203 nan 8.270 nan 0.000 0.423 127 M N 1.394 121.018 119.600 0.039 0.000 2.106 127 M HA -0.196 4.280 4.480 -0.007 0.000 0.259 127 M C 1.537 177.865 176.300 0.046 0.000 1.068 127 M CA 1.827 57.158 55.300 0.051 0.000 1.100 127 M CB -0.028 32.605 32.600 0.055 0.000 1.351 127 M HN -0.075 nan 8.290 nan 0.000 0.404 128 K N -0.469 119.951 120.400 0.034 0.000 2.155 128 K HA 0.051 4.367 4.320 -0.007 0.000 0.203 128 K C 1.994 178.602 176.600 0.013 0.000 1.052 128 K CA 1.089 57.390 56.287 0.024 0.000 0.948 128 K CB -0.300 32.212 32.500 0.019 0.000 0.728 128 K HN 0.489 nan 8.250 nan 0.000 0.448 129 A N 1.942 124.770 122.820 0.014 0.000 1.929 129 A HA -0.132 4.184 4.320 -0.007 0.000 0.216 129 A C 1.757 179.344 177.584 0.004 0.000 1.176 129 A CA 1.267 53.308 52.037 0.007 0.000 0.628 129 A CB -0.306 18.700 19.000 0.009 0.000 0.816 129 A HN 0.191 nan 8.150 nan 0.000 0.444 130 N N 0.350 119.058 118.700 0.013 0.000 2.188 130 N HA -0.060 4.676 4.740 -0.007 0.000 0.184 130 N C 1.607 177.113 175.510 -0.007 0.000 1.018 130 N CA 1.136 54.192 53.050 0.010 0.000 0.858 130 N CB -0.490 38.016 38.487 0.032 0.000 0.989 130 N HN 0.485 nan 8.380 nan 0.000 0.426 131 L N 0.397 121.623 121.223 0.004 0.000 2.083 131 L HA -0.120 4.216 4.340 -0.007 0.000 0.209 131 L C 2.008 178.840 176.870 -0.064 0.000 1.083 131 L CA 1.066 55.890 54.840 -0.026 0.000 0.752 131 L CB -0.690 41.367 42.059 -0.003 0.000 0.899 131 L HN 0.164 nan 8.230 nan 0.000 0.433 132 T N -0.685 113.845 114.554 -0.040 0.000 2.821 132 T HA -0.212 4.134 4.350 -0.007 0.000 0.267 132 T C 1.910 176.582 174.700 -0.046 0.000 1.046 132 T CA 1.320 63.394 62.100 -0.043 0.000 1.139 132 T CB -0.034 68.819 68.868 -0.025 0.000 0.871 132 T HN 0.265 nan 8.240 nan 0.000 0.454 133 K N 0.831 121.208 120.400 -0.038 0.000 2.001 133 K HA -0.023 4.293 4.320 -0.007 0.000 0.208 133 K C 2.355 178.921 176.600 -0.055 0.000 1.048 133 K CA 1.242 57.507 56.287 -0.037 0.000 0.932 133 K CB -0.222 32.264 32.500 -0.025 0.000 0.715 133 K HN 0.267 nan 8.250 nan 0.000 0.437 134 M N 0.771 120.325 119.600 -0.077 0.000 2.108 134 M HA -0.187 4.289 4.480 -0.007 0.000 0.261 134 M C 2.236 178.465 176.300 -0.119 0.000 1.066 134 M CA 1.183 56.416 55.300 -0.111 0.000 1.107 134 M CB -0.349 32.155 32.600 -0.161 0.000 1.356 134 M HN 0.214 nan 8.290 nan 0.000 0.406 135 L N -0.152 120.994 121.223 -0.127 0.000 2.083 135 L HA -0.128 4.207 4.340 -0.007 0.000 0.209 135 L C 2.297 179.119 176.870 -0.079 0.000 1.083 135 L CA 1.836 56.603 54.840 -0.122 0.000 0.752 135 L CB -0.616 41.373 42.059 -0.115 0.000 0.899 135 L HN 0.135 nan 8.230 nan 0.000 0.433 136 S N -0.611 115.053 115.700 -0.061 0.000 2.371 136 S HA -0.150 4.316 4.470 -0.007 0.000 0.224 136 S C 2.024 176.602 174.600 -0.037 0.000 1.029 136 S CA 1.272 59.446 58.200 -0.042 0.000 0.978 136 S CB -0.505 62.675 63.200 -0.033 0.000 0.833 136 S HN 0.780 nan 8.310 nan 0.000 0.466 137 S N 1.327 117.004 115.700 -0.039 0.000 2.440 137 S HA -0.020 4.446 4.470 -0.007 0.000 0.238 137 S C 1.513 176.096 174.600 -0.029 0.000 1.010 137 S CA 0.742 58.924 58.200 -0.029 0.000 0.972 137 S CB -0.334 62.849 63.200 -0.029 0.000 0.774 137 S HN 0.248 nan 8.310 nan 0.000 0.501 138 L N 0.681 121.879 121.223 -0.042 0.000 2.509 138 L HA 0.387 4.723 4.340 -0.007 0.000 0.222 138 L C 0.733 177.583 176.870 -0.033 0.000 1.123 138 L CA 0.718 55.535 54.840 -0.039 0.000 0.856 138 L CB -1.225 40.797 42.059 -0.062 0.000 0.985 138 L HN 0.414 nan 8.230 nan 0.000 0.456 139 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 139 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 139 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 139 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 139 Q HN 0.000 nan 8.270 nan 0.000 0.481