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 3hke_1_E DATA FIRST_RESID 4 DATA SEQUENCE ADMEVIELNK CTSGQSFEVI LKPPSFDXXX XXXXXXXXXX XPSLEEIQKK DATA SEQUENCE LEAAEERRKY QEAELLKHLA EKREHEREVI QKAIEENNNF IKMAKEKLAQ DATA SEQUENCE KMESNKENRE AHLAAMLERL QEKDKHAEEV RKNKELKE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.592 177.584 0.013 0.000 1.274 4 A CA 0.000 52.045 52.037 0.013 0.000 0.836 4 A CB 0.000 19.008 19.000 0.013 0.000 0.831 5 D N -1.016 119.394 120.400 0.016 0.000 3.046 5 D HA -0.053 4.586 4.640 -0.000 0.000 0.203 5 D C 0.584 176.895 176.300 0.018 0.000 1.192 5 D CA 0.826 54.836 54.000 0.016 0.000 0.620 5 D CB -1.095 39.711 40.800 0.011 0.000 0.460 5 D HN 0.426 nan 8.370 nan 0.000 0.222 6 M N 1.242 120.857 119.600 0.025 0.000 2.557 6 M HA 0.323 4.803 4.480 -0.000 0.000 0.262 6 M C 1.090 177.410 176.300 0.033 0.000 1.168 6 M CA 1.504 56.824 55.300 0.033 0.000 1.194 6 M CB -1.055 31.575 32.600 0.050 0.000 1.311 6 M HN 0.643 nan 8.290 nan 0.000 0.489 7 E N 0.679 120.900 120.200 0.034 0.000 7.387 7 E HA 0.166 4.516 4.350 -0.000 0.000 0.318 7 E C -0.796 175.840 176.600 0.059 0.000 0.824 7 E CA 0.376 56.798 56.400 0.037 0.000 1.347 7 E CB -2.442 27.274 29.700 0.028 0.000 0.927 7 E HN 1.041 nan 8.360 nan 0.000 0.269 8 V N 0.867 120.825 119.914 0.074 0.000 2.340 8 V HA 0.902 5.022 4.120 -0.000 0.000 0.277 8 V C 1.030 177.198 176.094 0.123 0.000 1.017 8 V CA 0.027 62.407 62.300 0.133 0.000 0.820 8 V CB 1.184 33.123 31.823 0.193 0.000 1.028 8 V HN 2.222 nan 8.190 nan 0.000 0.436 9 I N 2.629 123.261 120.570 0.104 0.000 2.533 9 I HA 0.616 4.786 4.170 -0.000 0.000 0.284 9 I C 0.403 176.595 176.117 0.125 0.000 1.109 9 I CA -0.219 61.131 61.300 0.084 0.000 1.412 9 I CB 0.611 38.643 38.000 0.053 0.000 1.396 9 I HN 0.863 nan 8.210 nan 0.000 0.543 10 E N 5.349 125.613 120.200 0.105 0.000 2.069 10 E HA 0.504 4.854 4.350 -0.000 0.000 0.254 10 E C -0.816 175.845 176.600 0.103 0.000 1.088 10 E CA -0.585 55.896 56.400 0.135 0.000 1.017 10 E CB 0.010 29.752 29.700 0.071 0.000 1.226 10 E HN 0.736 nan 8.360 nan 0.000 0.458 11 L N 3.578 124.863 121.223 0.104 0.000 2.536 11 L HA 0.237 4.577 4.340 -0.000 0.000 0.282 11 L C 0.166 177.074 176.870 0.064 0.000 1.174 11 L CA -0.209 54.669 54.840 0.063 0.000 0.989 11 L CB -0.787 41.295 42.059 0.039 0.000 1.311 11 L HN 0.523 nan 8.230 nan 0.000 0.455 12 N N 1.825 120.556 118.700 0.052 0.000 4.111 12 N HA -0.200 4.540 4.740 -0.000 0.000 0.311 12 N C -0.935 174.604 175.510 0.049 0.000 2.201 12 N CA 0.047 53.122 53.050 0.042 0.000 2.853 12 N CB 0.133 38.638 38.487 0.031 0.000 0.348 12 N HN 0.815 nan 8.380 nan 0.000 0.660 13 K N 2.385 122.806 120.400 0.034 0.000 2.118 13 K HA 0.748 5.068 4.320 -0.000 0.000 0.254 13 K C -0.422 176.192 176.600 0.022 0.000 0.961 13 K CA -0.406 55.899 56.287 0.029 0.000 0.876 13 K CB 1.611 34.120 32.500 0.015 0.000 1.077 13 K HN 0.595 nan 8.250 nan 0.000 0.440 14 C N 0.281 119.594 119.300 0.021 0.000 3.295 14 C HA 0.432 4.892 4.460 -0.000 0.000 0.370 14 C C 1.820 176.818 174.990 0.013 0.000 1.974 14 C CA -0.261 58.767 59.018 0.017 0.000 1.282 14 C CB 1.252 29.004 27.740 0.021 0.000 2.380 14 C HN 0.979 nan 8.230 nan 0.000 0.443 15 T N -0.549 114.012 114.554 0.012 0.000 2.837 15 T HA 0.009 4.359 4.350 -0.000 0.000 0.248 15 T C 1.270 175.976 174.700 0.010 0.000 1.033 15 T CA 2.090 64.195 62.100 0.009 0.000 1.150 15 T CB -0.388 68.485 68.868 0.007 0.000 0.865 15 T HN 0.699 nan 8.240 nan 0.000 0.425 16 S N 0.289 115.996 115.700 0.012 0.000 2.573 16 S HA 0.601 5.071 4.470 -0.000 0.000 0.244 16 S C 0.324 174.934 174.600 0.018 0.000 0.984 16 S CA 0.185 58.393 58.200 0.012 0.000 1.001 16 S CB -0.650 62.557 63.200 0.011 0.000 0.788 16 S HN 0.891 nan 8.310 nan 0.000 0.456 17 G N 0.433 109.246 108.800 0.021 0.000 2.341 17 G HA2 0.469 4.428 3.960 -0.000 0.000 0.299 17 G HA3 0.469 4.428 3.960 -0.000 0.000 0.299 17 G C -1.853 173.071 174.900 0.041 0.000 1.274 17 G CA -0.526 44.593 45.100 0.032 0.000 0.853 17 G HN 0.342 nan 8.290 nan 0.000 0.493 18 Q N -0.960 118.878 119.800 0.064 0.000 2.598 18 Q HA 0.544 4.884 4.340 -0.000 0.000 0.237 18 Q C -0.920 175.177 176.000 0.161 0.000 0.914 18 Q CA 0.275 56.132 55.803 0.092 0.000 1.065 18 Q CB 0.719 29.501 28.738 0.073 0.000 1.586 18 Q HN 1.503 nan 8.270 nan 0.000 0.484 19 S N 2.458 118.251 115.700 0.156 0.000 2.745 19 S HA 1.009 5.478 4.470 -0.000 0.000 0.292 19 S C -0.524 174.277 174.600 0.335 0.000 1.133 19 S CA -0.279 58.023 58.200 0.170 0.000 0.998 19 S CB 0.694 63.927 63.200 0.055 0.000 1.087 19 S HN 0.849 nan 8.310 nan 0.000 0.551 20 F N -1.505 118.445 119.950 -0.000 0.000 2.654 20 F HA 0.466 4.993 4.527 -0.000 0.000 0.315 20 F C -0.948 174.852 175.800 -0.000 0.000 1.042 20 F CA -0.919 57.080 58.000 -0.000 0.000 1.048 20 F CB 0.326 39.326 39.000 -0.000 0.000 1.287 20 F HN 0.544 nan 8.300 nan 0.000 0.501 21 E N 1.193 121.372 120.200 -0.035 0.000 2.369 21 E HA 0.497 4.847 4.350 -0.000 0.000 0.255 21 E C -1.185 175.397 176.600 -0.030 0.000 1.172 21 E CA -0.763 55.573 56.400 -0.108 0.000 0.932 21 E CB 2.256 31.941 29.700 -0.025 0.000 1.040 21 E HN 0.645 nan 8.360 nan 0.000 0.454 22 V N 1.820 121.704 119.914 -0.049 0.000 2.443 22 V HA 0.385 4.505 4.120 -0.000 0.000 0.272 22 V C -0.199 175.900 176.094 0.009 0.000 1.002 22 V CA -0.311 62.013 62.300 0.039 0.000 0.840 22 V CB 0.368 32.247 31.823 0.093 0.000 1.042 22 V HN 0.630 nan 8.190 nan 0.000 0.446 23 I N 4.980 125.558 120.570 0.013 0.000 2.683 23 I HA 0.470 4.640 4.170 -0.000 0.000 0.286 23 I C 0.855 176.979 176.117 0.012 0.000 1.175 23 I CA 0.678 61.981 61.300 0.005 0.000 1.429 23 I CB 0.914 38.918 38.000 0.007 0.000 1.371 23 I HN 0.774 nan 8.210 nan 0.000 0.569 24 L N 4.455 125.682 121.223 0.007 0.000 2.347 24 L HA 0.510 4.850 4.340 -0.000 0.000 0.196 24 L C 1.413 178.288 176.870 0.009 0.000 1.072 24 L CA 1.892 56.738 54.840 0.010 0.000 0.817 24 L CB -0.386 41.677 42.059 0.007 0.000 1.029 24 L HN 0.898 nan 8.230 nan 0.000 0.478 25 K N 0.385 120.788 120.400 0.005 0.000 2.565 25 K HA 0.662 4.982 4.320 -0.000 0.000 0.249 25 K C -2.506 174.096 176.600 0.003 0.000 0.958 25 K CA -1.455 54.834 56.287 0.004 0.000 0.806 25 K CB -0.470 32.032 32.500 0.003 0.000 1.194 25 K HN 0.040 nan 8.250 nan 0.000 0.434 26 P HA -0.100 nan 4.420 nan 0.000 0.264 26 P C -1.620 175.680 177.300 0.000 0.000 1.139 26 P CA -0.587 62.514 63.100 0.002 0.000 0.754 26 P CB 0.196 31.897 31.700 0.002 0.000 0.737 27 P HA -0.211 nan 4.420 nan 0.000 0.217 27 P C 0.240 177.539 177.300 -0.002 0.000 1.162 27 P CA 1.627 64.726 63.100 -0.002 0.000 0.901 27 P CB -0.029 31.670 31.700 -0.002 0.000 0.793 28 S N -4.945 110.754 115.700 -0.001 0.000 4.172 28 S HA 0.032 4.502 4.470 -0.000 0.000 0.357 28 S C -0.184 174.416 174.600 -0.001 0.000 0.993 28 S CA 0.149 58.349 58.200 -0.001 0.000 0.979 28 S CB -1.989 61.211 63.200 -0.001 0.000 0.804 28 S HN 0.378 nan 8.310 nan 0.000 0.525 29 F N -1.129 118.820 119.950 -0.001 0.000 3.862 29 F HA 0.895 5.422 4.527 -0.000 0.000 0.302 29 F C 0.233 176.033 175.800 -0.001 0.000 1.389 29 F CA 0.707 58.706 58.000 -0.001 0.000 0.949 29 F CB -0.402 38.597 39.000 -0.002 0.000 1.767 29 F HN 0.792 nan 8.300 nan 0.000 0.469 46 S N 1.333 117.031 115.700 -0.003 0.000 2.399 46 S HA 0.321 4.791 4.470 -0.000 0.000 0.231 46 S C 1.277 175.875 174.600 -0.003 0.000 1.022 46 S CA 1.652 59.851 58.200 -0.003 0.000 0.983 46 S CB -0.806 62.392 63.200 -0.003 0.000 0.803 46 S HN 1.679 nan 8.310 nan 0.000 0.480 47 L N -0.295 120.926 121.223 -0.002 0.000 0.606 47 L HA 0.081 4.420 4.340 -0.000 0.000 0.356 47 L C 0.442 177.311 176.870 -0.002 0.000 1.005 47 L CA 1.264 56.102 54.840 -0.002 0.000 1.222 47 L CB -1.843 40.214 42.059 -0.002 0.000 0.015 47 L HN 0.838 nan 8.230 nan 0.000 0.100 48 E N 0.663 120.862 120.200 -0.002 0.000 3.753 48 E HA 0.440 4.790 4.350 -0.000 0.000 0.554 48 E C 1.272 177.870 176.600 -0.002 0.000 0.301 48 E CA 1.642 58.041 56.400 -0.002 0.000 3.317 48 E CB 0.215 29.914 29.700 -0.001 0.000 2.350 48 E HN 2.068 nan 8.360 nan 0.000 0.382 49 E N -2.089 118.110 120.200 -0.002 0.000 4.429 49 E HA -0.331 4.019 4.350 -0.000 0.000 0.185 49 E C 0.634 177.233 176.600 -0.002 0.000 1.272 49 E CA 2.728 59.126 56.400 -0.002 0.000 2.340 49 E CB -2.131 27.567 29.700 -0.002 0.000 1.837 49 E HN 0.609 nan 8.360 nan 0.000 0.389 50 I N 1.995 122.563 120.570 -0.003 0.000 2.532 50 I HA 0.393 4.563 4.170 -0.000 0.000 0.302 50 I C 1.020 177.136 176.117 -0.002 0.000 1.176 50 I CA 1.242 62.541 61.300 -0.003 0.000 1.975 50 I CB -1.276 36.722 38.000 -0.004 0.000 1.536 50 I HN 0.408 nan 8.210 nan 0.000 0.919 51 Q N 0.543 120.342 119.800 -0.002 0.000 2.110 51 Q HA 0.244 4.584 4.340 -0.000 0.000 0.232 51 Q C 1.211 177.211 176.000 -0.001 0.000 0.810 51 Q CA -0.111 55.691 55.803 -0.001 0.000 1.083 51 Q CB 0.040 28.777 28.738 -0.001 0.000 1.193 51 Q HN 0.690 nan 8.270 nan 0.000 0.471 52 K N 1.087 121.486 120.400 -0.002 0.000 2.155 52 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 52 K C 1.476 178.073 176.600 -0.004 0.000 1.052 52 K CA 0.751 57.036 56.287 -0.002 0.000 0.948 52 K CB 0.256 32.755 32.500 -0.003 0.000 0.728 52 K HN 0.168 nan 8.250 nan 0.000 0.448 53 K N 0.580 120.977 120.400 -0.004 0.000 2.057 53 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 53 K C 2.022 178.620 176.600 -0.004 0.000 1.050 53 K CA 0.711 56.995 56.287 -0.006 0.000 0.935 53 K CB -0.075 32.421 32.500 -0.006 0.000 0.715 53 K HN 0.040 nan 8.250 nan 0.000 0.439 54 L N 1.855 123.076 121.223 -0.003 0.000 2.275 54 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 54 L C 1.911 178.781 176.870 0.000 0.000 1.119 54 L CA 1.576 56.416 54.840 -0.001 0.000 0.790 54 L CB -0.111 41.947 42.059 -0.001 0.000 0.919 54 L HN 0.237 nan 8.230 nan 0.000 0.443 55 E N -2.319 117.881 120.200 0.000 0.000 2.460 55 E HA 0.132 4.482 4.350 -0.000 0.000 0.200 55 E C 1.739 178.340 176.600 0.003 0.000 1.011 55 E CA 0.619 57.020 56.400 0.003 0.000 0.912 55 E CB -0.085 29.617 29.700 0.004 0.000 0.953 55 E HN 0.313 nan 8.360 nan 0.000 0.494 56 A N 1.473 124.292 122.820 -0.002 0.000 2.123 56 A HA 0.327 4.647 4.320 -0.000 0.000 0.214 56 A C 2.302 179.882 177.584 -0.006 0.000 1.152 56 A CA 0.925 52.959 52.037 -0.005 0.000 0.728 56 A CB -0.213 18.781 19.000 -0.011 0.000 0.814 56 A HN 0.338 nan 8.150 nan 0.000 0.464 57 A N -0.513 122.305 122.820 -0.003 0.000 1.930 57 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 57 A C 1.929 179.517 177.584 0.006 0.000 1.176 57 A CA 1.281 53.317 52.037 -0.002 0.000 0.632 57 A CB -0.325 18.674 19.000 -0.002 0.000 0.819 57 A HN 0.478 nan 8.150 nan 0.000 0.445 58 E N -0.688 119.517 120.200 0.008 0.000 2.268 58 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 58 E C 1.717 178.331 176.600 0.022 0.000 0.995 58 E CA 1.075 57.483 56.400 0.013 0.000 0.836 58 E CB 0.112 29.818 29.700 0.011 0.000 0.763 58 E HN 0.649 nan 8.360 nan 0.000 0.491 59 E N 0.162 120.375 120.200 0.021 0.000 2.140 59 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 59 E C 1.872 178.502 176.600 0.051 0.000 0.973 59 E CA 0.513 56.934 56.400 0.035 0.000 0.829 59 E CB 0.195 29.908 29.700 0.021 0.000 0.781 59 E HN 0.006 nan 8.360 nan 0.000 0.466 60 R N -0.195 120.318 120.500 0.021 0.000 2.148 60 R HA 0.023 4.363 4.340 -0.000 0.000 0.223 60 R C 2.325 178.656 176.300 0.053 0.000 1.088 60 R CA 0.968 57.075 56.100 0.012 0.000 0.985 60 R CB -0.034 30.250 30.300 -0.027 0.000 0.880 60 R HN 0.035 nan 8.270 nan 0.000 0.451 61 R N 1.033 121.559 120.500 0.043 0.000 2.057 61 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 61 R C 1.697 178.035 176.300 0.063 0.000 1.136 61 R CA 1.554 57.681 56.100 0.044 0.000 0.952 61 R CB 0.001 30.316 30.300 0.025 0.000 0.848 61 R HN -0.174 nan 8.270 nan 0.000 0.430 62 K N -0.685 119.754 120.400 0.065 0.000 2.442 62 K HA -0.123 4.197 4.320 -0.000 0.000 0.198 62 K C 1.291 177.938 176.600 0.079 0.000 1.042 62 K CA 0.926 57.247 56.287 0.056 0.000 0.958 62 K CB -0.142 32.385 32.500 0.044 0.000 0.766 62 K HN 0.348 nan 8.250 nan 0.000 0.474 63 Y N -0.092 120.200 120.300 -0.012 0.000 2.217 63 Y HA -0.060 4.489 4.550 -0.000 0.000 0.286 63 Y C 2.241 178.127 175.900 -0.023 0.000 1.117 63 Y CA 1.046 59.138 58.100 -0.014 0.000 1.113 63 Y CB -0.147 38.305 38.460 -0.013 0.000 1.053 63 Y HN -0.002 nan 8.280 nan 0.000 0.501 64 Q N 0.329 120.332 119.800 0.339 0.000 2.344 64 Q HA -0.278 4.062 4.340 -0.000 0.000 0.212 64 Q C 1.828 177.848 176.000 0.033 0.000 0.991 64 Q CA 2.106 58.019 55.803 0.183 0.000 0.897 64 Q CB -0.101 28.706 28.738 0.115 0.000 0.915 64 Q HN 0.660 nan 8.270 nan 0.000 0.438 65 E N -1.211 118.997 120.200 0.013 0.000 2.340 65 E HA 0.011 4.361 4.350 -0.000 0.000 0.198 65 E C 1.168 177.740 176.600 -0.046 0.000 0.961 65 E CA 0.715 57.104 56.400 -0.018 0.000 0.905 65 E CB 0.022 29.721 29.700 -0.002 0.000 0.884 65 E HN 0.280 nan 8.360 nan 0.000 0.491 66 A N 1.082 123.859 122.820 -0.072 0.000 2.235 66 A HA -0.005 4.315 4.320 -0.000 0.000 0.208 66 A C 1.775 179.275 177.584 -0.141 0.000 1.172 66 A CA 0.996 52.975 52.037 -0.097 0.000 0.786 66 A CB -0.309 18.629 19.000 -0.104 0.000 0.804 66 A HN 0.351 nan 8.150 nan 0.000 0.479 67 E N -0.730 119.373 120.200 -0.161 0.000 2.083 67 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 67 E C 1.452 177.979 176.600 -0.121 0.000 0.950 67 E CA 0.792 57.086 56.400 -0.177 0.000 0.849 67 E CB -0.276 29.292 29.700 -0.220 0.000 0.827 67 E HN 0.387 nan 8.360 nan 0.000 0.465 68 L N 1.723 122.864 121.223 -0.137 0.000 3.062 68 L HA 0.304 4.644 4.340 -0.000 0.000 0.264 68 L C 1.360 178.228 176.870 -0.004 0.000 1.242 68 L CA 0.899 55.685 54.840 -0.090 0.000 1.072 68 L CB -1.384 40.622 42.059 -0.089 0.000 1.420 68 L HN 0.394 nan 8.230 nan 0.000 0.412 69 L N -2.122 119.107 121.223 0.010 0.000 2.463 69 L HA 0.243 4.583 4.340 -0.000 0.000 0.208 69 L C 2.136 179.021 176.870 0.024 0.000 1.082 69 L CA 0.532 55.379 54.840 0.011 0.000 0.997 69 L CB 0.183 42.233 42.059 -0.015 0.000 1.953 69 L HN 0.362 nan 8.230 nan 0.000 0.499 70 K N -0.985 119.424 120.400 0.015 0.000 2.555 70 K HA -0.109 4.211 4.320 -0.000 0.000 0.193 70 K C 1.559 178.203 176.600 0.074 0.000 1.032 70 K CA 0.897 57.197 56.287 0.021 0.000 1.004 70 K CB -0.088 32.406 32.500 -0.009 0.000 0.804 70 K HN 0.476 nan 8.250 nan 0.000 0.496 71 H N -0.915 118.130 119.070 -0.042 0.000 2.551 71 H HA 0.025 4.581 4.556 -0.000 0.000 0.266 71 H C 0.785 176.092 175.328 -0.034 0.000 0.964 71 H CA 0.492 56.519 56.048 -0.035 0.000 1.180 71 H CB 0.745 30.488 29.762 -0.032 0.000 1.408 71 H HN 0.130 nan 8.280 nan 0.000 0.563 72 L N -0.572 120.690 121.223 0.065 0.000 2.638 72 L HA 0.247 4.587 4.340 -0.000 0.000 0.232 72 L C 2.185 179.055 176.870 -0.001 0.000 1.099 72 L CA 0.527 55.379 54.840 0.019 0.000 0.883 72 L CB 0.128 42.204 42.059 0.027 0.000 1.136 72 L HN 0.084 nan 8.230 nan 0.000 0.492 73 A N -1.095 121.725 122.820 0.001 0.000 2.021 73 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 73 A C 2.137 179.711 177.584 -0.015 0.000 1.163 73 A CA 0.989 53.024 52.037 -0.004 0.000 0.676 73 A CB -0.130 18.869 19.000 -0.002 0.000 0.818 73 A HN 0.377 nan 8.150 nan 0.000 0.453 74 E N 0.080 120.257 120.200 -0.038 0.000 2.007 74 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 74 E C 2.478 179.032 176.600 -0.076 0.000 0.999 74 E CA 2.048 58.404 56.400 -0.073 0.000 0.811 74 E CB -0.228 29.376 29.700 -0.160 0.000 0.762 74 E HN 0.505 nan 8.360 nan 0.000 0.450 75 K N 0.848 121.187 120.400 -0.102 0.000 2.160 75 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 75 K C 1.973 178.545 176.600 -0.046 0.000 1.047 75 K CA 1.855 58.072 56.287 -0.117 0.000 0.930 75 K CB -0.554 31.890 32.500 -0.092 0.000 0.720 75 K HN -0.071 nan 8.250 nan 0.000 0.450 76 R N 0.639 121.132 120.500 -0.012 0.000 2.070 76 R HA 0.012 4.352 4.340 -0.000 0.000 0.227 76 R C 2.335 178.664 176.300 0.049 0.000 1.147 76 R CA 1.281 57.392 56.100 0.019 0.000 0.924 76 R CB -0.701 29.606 30.300 0.011 0.000 0.827 76 R HN 0.610 nan 8.270 nan 0.000 0.431 77 E N -0.196 120.027 120.200 0.039 0.000 2.169 77 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 77 E C 1.932 178.584 176.600 0.086 0.000 1.016 77 E CA 1.957 58.385 56.400 0.046 0.000 0.817 77 E CB -0.299 29.419 29.700 0.030 0.000 0.736 77 E HN 0.617 nan 8.360 nan 0.000 0.462 78 H N -0.137 118.921 119.070 -0.021 0.000 2.389 78 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 78 H C 2.142 177.461 175.328 -0.015 0.000 1.081 78 H CA 1.520 57.557 56.048 -0.019 0.000 1.345 78 H CB 0.110 29.857 29.762 -0.025 0.000 1.393 78 H HN 0.095 nan 8.280 nan 0.000 0.520 79 E N 0.676 121.049 120.200 0.288 0.000 2.048 79 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 79 E C 2.479 179.107 176.600 0.047 0.000 1.021 79 E CA 1.587 58.082 56.400 0.159 0.000 0.825 79 E CB -0.097 29.660 29.700 0.094 0.000 0.756 79 E HN 0.329 nan 8.360 nan 0.000 0.454 80 R N 0.977 121.496 120.500 0.033 0.000 2.112 80 R HA -0.259 4.081 4.340 -0.000 0.000 0.242 80 R C 2.126 178.410 176.300 -0.027 0.000 1.137 80 R CA 2.248 58.351 56.100 0.004 0.000 0.944 80 R CB -0.539 29.765 30.300 0.007 0.000 0.857 80 R HN 0.351 nan 8.270 nan 0.000 0.435 81 E N -0.145 120.023 120.200 -0.053 0.000 2.204 81 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 81 E C 2.114 178.625 176.600 -0.149 0.000 0.989 81 E CA 1.166 57.506 56.400 -0.100 0.000 0.824 81 E CB -0.068 29.562 29.700 -0.117 0.000 0.756 81 E HN 0.378 nan 8.360 nan 0.000 0.477 82 V N 2.003 121.802 119.914 -0.192 0.000 2.231 82 V HA -0.194 3.926 4.120 -0.000 0.000 0.240 82 V C 2.955 179.007 176.094 -0.070 0.000 1.039 82 V CA 2.970 65.179 62.300 -0.152 0.000 0.998 82 V CB -1.464 30.276 31.823 -0.137 0.000 0.639 82 V HN 0.278 nan 8.190 nan 0.000 0.451 83 I N -0.891 119.655 120.570 -0.040 0.000 2.227 83 I HA -0.370 3.800 4.170 -0.000 0.000 0.250 83 I C 2.390 178.493 176.117 -0.023 0.000 1.087 83 I CA 3.170 64.458 61.300 -0.020 0.000 1.352 83 I CB -1.173 36.822 38.000 -0.008 0.000 1.043 83 I HN 0.648 nan 8.210 nan 0.000 0.425 84 Q N 0.110 119.891 119.800 -0.032 0.000 2.212 84 Q HA -0.048 4.292 4.340 -0.000 0.000 0.199 84 Q C 2.454 178.437 176.000 -0.029 0.000 0.950 84 Q CA 1.740 57.527 55.803 -0.026 0.000 0.863 84 Q CB -0.036 28.687 28.738 -0.026 0.000 0.944 84 Q HN 0.882 nan 8.270 nan 0.000 0.465 85 K N -0.069 120.304 120.400 -0.044 0.000 2.444 85 K HA 0.346 4.665 4.320 -0.000 0.000 0.193 85 K C 1.493 178.073 176.600 -0.032 0.000 1.024 85 K CA 0.826 57.088 56.287 -0.041 0.000 1.077 85 K CB -0.093 32.371 32.500 -0.059 0.000 0.833 85 K HN 0.253 nan 8.250 nan 0.000 0.517 86 A N 0.754 123.557 122.820 -0.029 0.000 1.878 86 A HA 0.222 4.542 4.320 -0.000 0.000 0.215 86 A C 2.155 179.735 177.584 -0.005 0.000 1.310 86 A CA 0.968 52.993 52.037 -0.019 0.000 0.612 86 A CB -0.466 18.523 19.000 -0.019 0.000 0.989 86 A HN 0.452 nan 8.150 nan 0.000 0.472 87 I N 0.335 120.904 120.570 -0.002 0.000 2.300 87 I HA -0.282 3.887 4.170 -0.000 0.000 0.252 87 I C 2.614 178.737 176.117 0.010 0.000 1.119 87 I CA 2.491 63.796 61.300 0.008 0.000 1.384 87 I CB -0.220 37.783 38.000 0.005 0.000 1.062 87 I HN 0.511 nan 8.210 nan 0.000 0.426 88 E N 0.811 121.012 120.200 0.002 0.000 2.110 88 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 88 E C 1.856 178.463 176.600 0.011 0.000 0.988 88 E CA 1.444 57.846 56.400 0.003 0.000 0.804 88 E CB -0.903 28.793 29.700 -0.007 0.000 0.745 88 E HN 0.885 nan 8.360 nan 0.000 0.458 89 E N -0.807 119.399 120.200 0.010 0.000 2.465 89 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 89 E C 1.543 178.170 176.600 0.044 0.000 1.053 89 E CA 0.501 56.912 56.400 0.019 0.000 0.869 89 E CB 0.135 29.835 29.700 0.000 0.000 0.977 89 E HN 0.361 nan 8.360 nan 0.000 0.483 90 N N 1.497 120.227 118.700 0.051 0.000 2.349 90 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 90 N C 1.226 176.800 175.510 0.107 0.000 1.024 90 N CA 1.100 54.206 53.050 0.093 0.000 0.869 90 N CB 0.008 38.539 38.487 0.073 0.000 1.022 90 N HN 0.177 nan 8.380 nan 0.000 0.433 91 N N 0.708 119.444 118.700 0.060 0.000 2.635 91 N HA -0.118 4.621 4.740 -0.000 0.000 0.191 91 N C 0.678 176.215 175.510 0.045 0.000 1.155 91 N CA 0.411 53.486 53.050 0.040 0.000 0.927 91 N CB -0.294 38.206 38.487 0.020 0.000 0.976 91 N HN 0.445 nan 8.380 nan 0.000 0.448 92 N N 0.631 119.375 118.700 0.073 0.000 2.109 92 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 92 N C 1.396 176.989 175.510 0.139 0.000 1.034 92 N CA 0.687 53.788 53.050 0.085 0.000 0.846 92 N CB -0.178 38.358 38.487 0.082 0.000 1.010 92 N HN 0.090 nan 8.380 nan 0.000 0.425 93 F N 2.405 122.351 119.950 -0.006 0.000 2.060 93 F HA -0.017 4.510 4.527 -0.000 0.000 0.295 93 F C 2.213 178.011 175.800 -0.004 0.000 1.120 93 F CA 1.039 59.036 58.000 -0.005 0.000 1.205 93 F CB -0.681 38.316 39.000 -0.005 0.000 0.986 93 F HN -0.084 nan 8.300 nan 0.000 0.470 94 I N 0.832 121.328 120.570 -0.124 0.000 2.142 94 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 94 I C 2.154 178.172 176.117 -0.165 0.000 1.078 94 I CA 1.852 63.006 61.300 -0.244 0.000 1.343 94 I CB -0.967 36.967 38.000 -0.110 0.000 1.046 94 I HN 0.135 nan 8.210 nan 0.000 0.405 95 K N 0.704 121.061 120.400 -0.073 0.000 2.968 95 K HA 0.154 4.474 4.320 -0.000 0.000 0.249 95 K C 1.015 177.593 176.600 -0.037 0.000 1.062 95 K CA 0.457 56.714 56.287 -0.049 0.000 1.215 95 K CB -0.551 31.936 32.500 -0.022 0.000 1.097 95 K HN 0.478 nan 8.250 nan 0.000 0.462 96 M N -2.273 117.290 119.600 -0.062 0.000 1.957 96 M HA 0.262 4.742 4.480 -0.000 0.000 0.281 96 M C 1.717 177.973 176.300 -0.073 0.000 1.076 96 M CA 1.141 56.420 55.300 -0.036 0.000 1.083 96 M CB 0.509 33.119 32.600 0.017 0.000 1.933 96 M HN 0.279 nan 8.290 nan 0.000 0.667 97 A N 0.906 123.622 122.820 -0.172 0.000 2.167 97 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 97 A C 1.993 179.481 177.584 -0.161 0.000 1.151 97 A CA 0.867 52.775 52.037 -0.214 0.000 0.735 97 A CB -0.398 18.315 19.000 -0.478 0.000 0.802 97 A HN 0.445 nan 8.150 nan 0.000 0.467 98 K N 0.410 120.727 120.400 -0.138 0.000 2.031 98 K HA -0.120 4.199 4.320 -0.000 0.000 0.205 98 K C 1.552 178.115 176.600 -0.062 0.000 1.049 98 K CA 1.559 57.790 56.287 -0.093 0.000 0.939 98 K CB -0.021 32.431 32.500 -0.080 0.000 0.717 98 K HN 0.663 nan 8.250 nan 0.000 0.438 99 E N 0.132 120.301 120.200 -0.051 0.000 2.419 99 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 99 E C 0.838 177.422 176.600 -0.027 0.000 1.040 99 E CA 0.172 56.552 56.400 -0.033 0.000 0.900 99 E CB 0.403 30.087 29.700 -0.025 0.000 1.054 99 E HN 0.092 nan 8.360 nan 0.000 0.462 100 K N 0.675 121.056 120.400 -0.033 0.000 2.404 100 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 100 K C 1.523 178.109 176.600 -0.022 0.000 1.023 100 K CA 0.320 56.594 56.287 -0.021 0.000 1.094 100 K CB -0.177 32.313 32.500 -0.016 0.000 0.841 100 K HN 0.184 nan 8.250 nan 0.000 0.523 101 L N -1.406 119.799 121.223 -0.030 0.000 2.546 101 L HA 0.324 4.664 4.340 -0.000 0.000 0.182 101 L C 2.829 179.687 176.870 -0.021 0.000 1.167 101 L CA 1.029 55.853 54.840 -0.027 0.000 0.845 101 L CB 0.138 42.175 42.059 -0.036 0.000 1.134 101 L HN 0.234 nan 8.230 nan 0.000 0.500 102 A N -0.462 122.344 122.820 -0.024 0.000 2.032 102 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 102 A C 1.842 179.417 177.584 -0.015 0.000 1.165 102 A CA 2.169 54.194 52.037 -0.019 0.000 0.645 102 A CB -0.947 18.041 19.000 -0.020 0.000 0.807 102 A HN 0.528 nan 8.150 nan 0.000 0.453 103 Q N -0.950 118.841 119.800 -0.014 0.000 2.241 103 Q HA 0.482 4.822 4.340 -0.000 0.000 0.296 103 Q C 0.765 176.760 176.000 -0.009 0.000 0.889 103 Q CA 0.301 56.098 55.803 -0.011 0.000 1.089 103 Q CB -0.253 28.479 28.738 -0.011 0.000 1.195 103 Q HN 0.562 nan 8.270 nan 0.000 0.451 104 K N -0.809 119.586 120.400 -0.009 0.000 2.614 104 K HA 0.293 4.613 4.320 -0.000 0.000 0.192 104 K C 0.073 176.670 176.600 -0.005 0.000 1.398 104 K CA 0.111 56.394 56.287 -0.006 0.000 1.074 104 K CB 0.675 33.172 32.500 -0.005 0.000 1.182 104 K HN 0.404 nan 8.250 nan 0.000 0.604 105 M N -0.241 119.355 119.600 -0.007 0.000 2.151 105 M HA 0.179 4.659 4.480 -0.000 0.000 0.382 105 M C 0.296 176.593 176.300 -0.005 0.000 0.861 105 M CA 0.355 55.651 55.300 -0.006 0.000 1.088 105 M CB 1.122 33.717 32.600 -0.008 0.000 2.060 105 M HN 0.022 nan 8.290 nan 0.000 0.695 106 E N -0.408 119.787 120.200 -0.007 0.000 2.660 106 E HA 0.113 4.463 4.350 -0.000 0.000 0.216 106 E C 1.258 177.854 176.600 -0.007 0.000 0.986 106 E CA 0.068 56.464 56.400 -0.006 0.000 1.037 106 E CB 0.804 30.500 29.700 -0.008 0.000 1.041 106 E HN 0.275 nan 8.360 nan 0.000 0.480 107 S N 0.545 116.241 115.700 -0.007 0.000 2.421 107 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 107 S C 1.687 176.283 174.600 -0.007 0.000 1.035 107 S CA 0.709 58.904 58.200 -0.008 0.000 0.953 107 S CB -0.000 63.195 63.200 -0.008 0.000 0.810 107 S HN 0.236 nan 8.310 nan 0.000 0.497 108 N N 1.680 120.378 118.700 -0.002 0.000 2.135 108 N HA -0.097 4.642 4.740 -0.000 0.000 0.186 108 N C 1.919 177.433 175.510 0.006 0.000 1.027 108 N CA 1.179 54.231 53.050 0.004 0.000 0.849 108 N CB -0.416 38.075 38.487 0.005 0.000 1.002 108 N HN 0.453 nan 8.380 nan 0.000 0.425 109 K N 0.954 121.356 120.400 0.004 0.000 2.063 109 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 109 K C 1.957 178.560 176.600 0.004 0.000 1.048 109 K CA 1.878 58.168 56.287 0.005 0.000 0.928 109 K CB -0.223 32.278 32.500 0.002 0.000 0.713 109 K HN 0.353 nan 8.250 nan 0.000 0.442 110 E N 1.430 121.628 120.200 -0.002 0.000 2.268 110 E HA -0.154 4.195 4.350 -0.000 0.000 0.195 110 E C 1.622 178.214 176.600 -0.014 0.000 0.995 110 E CA 1.123 57.518 56.400 -0.008 0.000 0.836 110 E CB -0.611 29.081 29.700 -0.013 0.000 0.763 110 E HN 0.394 nan 8.360 nan 0.000 0.491 111 N N 0.078 118.772 118.700 -0.010 0.000 2.083 111 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 111 N C 2.124 177.644 175.510 0.016 0.000 1.047 111 N CA 1.659 54.697 53.050 -0.019 0.000 0.845 111 N CB -0.248 38.238 38.487 -0.002 0.000 1.025 111 N HN 0.556 nan 8.380 nan 0.000 0.428 112 R N 1.499 122.032 120.500 0.055 0.000 2.090 112 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 112 R C 1.665 178.012 176.300 0.079 0.000 1.110 112 R CA 1.050 57.208 56.100 0.097 0.000 0.973 112 R CB -0.193 30.146 30.300 0.064 0.000 0.869 112 R HN 0.211 nan 8.270 nan 0.000 0.440 113 E N 0.364 120.589 120.200 0.041 0.000 2.097 113 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 113 E C 1.761 178.381 176.600 0.033 0.000 1.000 113 E CA 1.593 58.011 56.400 0.030 0.000 0.804 113 E CB -0.044 29.665 29.700 0.014 0.000 0.740 113 E HN 0.550 nan 8.360 nan 0.000 0.454 114 A N 0.109 122.942 122.820 0.021 0.000 2.016 114 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 114 A C 1.823 179.434 177.584 0.045 0.000 1.162 114 A CA 0.930 52.969 52.037 0.004 0.000 0.662 114 A CB -0.371 18.602 19.000 -0.045 0.000 0.812 114 A HN 0.196 nan 8.150 nan 0.000 0.450 115 H N -0.603 118.466 119.070 -0.001 0.000 2.470 115 H HA 0.063 4.619 4.556 -0.000 0.000 0.289 115 H C 2.382 177.710 175.328 -0.001 0.000 1.033 115 H CA 1.382 57.429 56.048 -0.001 0.000 1.331 115 H CB -0.261 29.500 29.762 -0.001 0.000 1.414 115 H HN 0.342 nan 8.280 nan 0.000 0.545 116 L N 0.069 121.365 121.223 0.121 0.000 2.056 116 L HA 0.103 4.442 4.340 -0.000 0.000 0.207 116 L C 2.836 179.735 176.870 0.048 0.000 1.078 116 L CA 2.097 56.971 54.840 0.057 0.000 0.749 116 L CB -1.896 40.187 42.059 0.039 0.000 0.901 116 L HN 0.487 nan 8.230 nan 0.000 0.433 117 A N -0.556 122.295 122.820 0.051 0.000 1.898 117 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 117 A C 2.822 180.435 177.584 0.048 0.000 1.181 117 A CA 2.137 54.197 52.037 0.039 0.000 0.620 117 A CB -1.052 17.965 19.000 0.029 0.000 0.819 117 A HN 1.399 nan 8.150 nan 0.000 0.442 118 A N -0.756 122.112 122.820 0.080 0.000 1.997 118 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 118 A C 2.240 179.861 177.584 0.063 0.000 1.172 118 A CA 2.110 54.205 52.037 0.096 0.000 0.645 118 A CB -0.511 18.618 19.000 0.215 0.000 0.813 118 A HN 0.629 nan 8.150 nan 0.000 0.454 119 M N -1.380 118.247 119.600 0.044 0.000 2.171 119 M HA 0.083 4.563 4.480 -0.000 0.000 0.260 119 M C 1.878 178.186 176.300 0.013 0.000 1.087 119 M CA 1.297 56.605 55.300 0.012 0.000 1.154 119 M CB -0.160 32.435 32.600 -0.008 0.000 1.331 119 M HN 0.346 nan 8.290 nan 0.000 0.431 120 L N 1.056 122.288 121.223 0.016 0.000 2.661 120 L HA -0.219 4.120 4.340 -0.000 0.000 0.236 120 L C 1.915 178.794 176.870 0.015 0.000 1.176 120 L CA 1.000 55.848 54.840 0.014 0.000 0.836 120 L CB -0.270 41.798 42.059 0.015 0.000 0.960 120 L HN 0.404 nan 8.230 nan 0.000 0.455 121 E N -0.252 119.959 120.200 0.018 0.000 2.065 121 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 121 E C 2.126 178.733 176.600 0.012 0.000 0.960 121 E CA 0.740 57.150 56.400 0.016 0.000 0.824 121 E CB 0.024 29.736 29.700 0.020 0.000 0.793 121 E HN 0.123 nan 8.360 nan 0.000 0.459 122 R N -0.234 120.272 120.500 0.010 0.000 2.170 122 R HA -0.091 4.248 4.340 -0.000 0.000 0.242 122 R C 1.995 178.299 176.300 0.006 0.000 1.145 122 R CA 1.097 57.199 56.100 0.003 0.000 0.984 122 R CB -0.382 29.917 30.300 -0.002 0.000 0.869 122 R HN 0.208 nan 8.270 nan 0.000 0.455 123 L N -0.510 120.720 121.223 0.011 0.000 2.416 123 L HA 0.055 4.395 4.340 -0.000 0.000 0.216 123 L C 2.042 178.924 176.870 0.020 0.000 1.098 123 L CA 0.989 55.838 54.840 0.015 0.000 0.840 123 L CB -0.046 42.020 42.059 0.011 0.000 0.981 123 L HN 0.126 nan 8.230 nan 0.000 0.462 124 Q N -0.613 119.198 119.800 0.018 0.000 2.311 124 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 124 Q C 1.743 177.760 176.000 0.028 0.000 0.954 124 Q CA 0.862 56.678 55.803 0.021 0.000 0.885 124 Q CB 0.398 29.146 28.738 0.017 0.000 0.963 124 Q HN 0.518 nan 8.270 nan 0.000 0.471 125 E N 0.703 120.919 120.200 0.027 0.000 2.079 125 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 125 E C 1.210 177.842 176.600 0.053 0.000 0.961 125 E CA 0.371 56.789 56.400 0.030 0.000 0.823 125 E CB 0.256 29.962 29.700 0.010 0.000 0.789 125 E HN -0.000 nan 8.360 nan 0.000 0.459 126 K N 0.570 120.994 120.400 0.040 0.000 2.574 126 K HA -0.097 4.223 4.320 -0.000 0.000 0.193 126 K C 1.023 177.710 176.600 0.145 0.000 1.035 126 K CA 0.636 56.970 56.287 0.078 0.000 0.982 126 K CB 0.205 32.725 32.500 0.033 0.000 0.795 126 K HN 0.067 nan 8.250 nan 0.000 0.491 127 D N 0.103 120.559 120.400 0.093 0.000 2.468 127 D HA -0.021 4.619 4.640 -0.000 0.000 0.243 127 D C 1.570 177.907 176.300 0.061 0.000 0.994 127 D CA 1.057 55.097 54.000 0.066 0.000 0.932 127 D CB 0.136 40.959 40.800 0.038 0.000 1.078 127 D HN 0.041 nan 8.370 nan 0.000 0.473 128 K N 0.362 120.798 120.400 0.061 0.000 2.665 128 K HA -0.097 4.223 4.320 -0.000 0.000 0.196 128 K C 1.321 177.972 176.600 0.086 0.000 1.021 128 K CA 1.271 57.589 56.287 0.051 0.000 1.066 128 K CB -1.253 31.271 32.500 0.040 0.000 0.849 128 K HN 0.433 nan 8.250 nan 0.000 0.500 129 H N -1.959 117.111 119.070 0.001 0.000 2.615 129 H HA 0.462 5.018 4.556 -0.000 0.000 0.275 129 H C 2.122 177.450 175.328 0.001 0.000 0.981 129 H CA 1.035 57.083 56.048 0.001 0.000 1.252 129 H CB 0.453 30.215 29.762 0.001 0.000 1.447 129 H HN 0.250 nan 8.280 nan 0.000 0.498 130 A N 0.988 123.656 122.820 -0.253 0.000 1.929 130 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 130 A C 2.381 179.878 177.584 -0.144 0.000 1.176 130 A CA 1.898 53.781 52.037 -0.256 0.000 0.628 130 A CB -1.225 17.699 19.000 -0.127 0.000 0.816 130 A HN 0.683 nan 8.150 nan 0.000 0.444 131 E N -0.744 119.411 120.200 -0.075 0.000 2.058 131 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 131 E C 1.977 178.551 176.600 -0.043 0.000 0.997 131 E CA 2.592 58.967 56.400 -0.041 0.000 0.801 131 E CB -1.379 28.313 29.700 -0.012 0.000 0.746 131 E HN 0.916 nan 8.360 nan 0.000 0.450 132 E N -0.136 120.040 120.200 -0.040 0.000 2.152 132 E HA 0.146 4.496 4.350 -0.000 0.000 0.192 132 E C 1.951 178.528 176.600 -0.039 0.000 0.983 132 E CA 1.309 57.699 56.400 -0.016 0.000 0.818 132 E CB -0.370 29.352 29.700 0.036 0.000 0.758 132 E HN 1.100 nan 8.360 nan 0.000 0.467 133 V N -2.549 117.300 119.914 -0.108 0.000 2.852 133 V HA 0.650 4.770 4.120 -0.000 0.000 0.359 133 V C 0.857 176.892 176.094 -0.098 0.000 1.244 133 V CA 0.132 62.373 62.300 -0.098 0.000 1.371 133 V CB 0.169 31.934 31.823 -0.096 0.000 1.491 133 V HN 0.330 nan 8.190 nan 0.000 0.603 134 R N 0.529 120.986 120.500 -0.072 0.000 2.650 134 R HA 0.315 4.655 4.340 -0.000 0.000 0.212 134 R C 1.885 178.164 176.300 -0.034 0.000 0.904 134 R CA 0.775 56.844 56.100 -0.053 0.000 1.021 134 R CB 0.389 30.656 30.300 -0.055 0.000 1.519 134 R HN 0.420 nan 8.270 nan 0.000 0.639 135 K N 0.818 121.200 120.400 -0.031 0.000 2.589 135 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 135 K C 0.922 177.512 176.600 -0.016 0.000 1.029 135 K CA 1.345 57.620 56.287 -0.019 0.000 1.031 135 K CB -0.786 31.705 32.500 -0.015 0.000 0.821 135 K HN 0.244 nan 8.250 nan 0.000 0.502 136 N N -0.122 118.565 118.700 -0.022 0.000 2.414 136 N HA -0.008 4.732 4.740 -0.000 0.000 0.177 136 N C 1.860 177.361 175.510 -0.015 0.000 1.062 136 N CA 1.232 54.272 53.050 -0.016 0.000 0.890 136 N CB 0.210 38.686 38.487 -0.019 0.000 1.070 136 N HN 0.372 nan 8.380 nan 0.000 0.454 137 K N 0.468 120.857 120.400 -0.019 0.000 2.504 137 K HA 0.152 4.472 4.320 -0.000 0.000 0.195 137 K C 1.174 177.767 176.600 -0.012 0.000 1.036 137 K CA 1.350 57.627 56.287 -0.016 0.000 0.984 137 K CB -1.606 30.883 32.500 -0.019 0.000 0.788 137 K HN 0.574 nan 8.250 nan 0.000 0.488 138 E N 0.107 120.301 120.200 -0.011 0.000 2.773 138 E HA 0.539 4.889 4.350 -0.000 0.000 0.302 138 E C 0.113 176.710 176.600 -0.006 0.000 1.574 138 E CA 0.488 56.883 56.400 -0.008 0.000 1.775 138 E CB -1.465 28.230 29.700 -0.008 0.000 1.413 138 E HN 1.508 nan 8.360 nan 0.000 0.471 139 L N -1.784 119.435 121.223 -0.005 0.000 3.679 139 L HA 0.788 5.128 4.340 -0.000 0.000 0.250 139 L C 0.140 177.008 176.870 -0.004 0.000 0.994 139 L CA 0.044 54.882 54.840 -0.004 0.000 1.310 139 L CB 0.017 42.074 42.059 -0.003 0.000 1.929 139 L HN 0.713 nan 8.230 nan 0.000 0.672 140 K N -0.316 120.082 120.400 -0.003 0.000 2.603 140 K HA 0.852 5.172 4.320 -0.000 0.000 0.195 140 K C 0.161 176.759 176.600 -0.002 0.000 1.213 140 K CA 1.915 58.200 56.287 -0.003 0.000 1.084 140 K CB 0.360 32.858 32.500 -0.004 0.000 0.981 140 K HN 2.433 nan 8.250 nan 0.000 0.577 141 E N 0.000 120.199 120.200 -0.002 0.000 2.725 141 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 141 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 141 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440