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 2iiu_1_B DATA FIRST_RESID 13 DATA SEQUENCE SPIKPLQEHX DKVYDCASLL VPFFEATITG NWDDAVQIRK QISLAEKQGD DATA SEQUENCE SLKREIRLTL XSXLFXPVER TDLLELLTQQ DKIANKAKDI SGRVIGRQLL DATA SEQUENCE IPQALQVPFI AYLQRCIDAV GLAQQVINEL DDLLEXXXRG REVDFVAKXI DATA SEQUENCE NELDIIEEDT DDLQIQLRRQ LFALESELNP VDVXFLYKTI EWVGGLADLA DATA SEQUENCE ERVGSRLELX LARV 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.603 174.600 0.004 0.000 1.055 13 S CA 0.000 58.201 58.200 0.001 0.000 1.107 13 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 14 P HA 0.044 nan 4.420 nan 0.000 0.225 14 P C 1.392 178.694 177.300 0.003 0.000 1.148 14 P CA 0.727 63.830 63.100 0.005 0.000 0.779 14 P CB -0.070 31.634 31.700 0.006 0.000 0.780 15 I N -1.126 119.445 120.570 0.001 0.000 2.761 15 I HA -0.096 4.075 4.170 0.001 0.000 0.261 15 I C 2.541 178.666 176.117 0.014 0.000 1.198 15 I CA 0.852 62.154 61.300 0.004 0.000 1.482 15 I CB -1.712 36.286 38.000 -0.002 0.000 1.100 15 I HN 0.096 nan 8.210 nan 0.000 0.445 16 K N 1.345 121.753 120.400 0.013 0.000 2.020 16 K HA -0.181 4.140 4.320 0.001 0.000 0.212 16 K C -0.029 176.588 176.600 0.028 0.000 1.050 16 K CA 2.310 58.608 56.287 0.018 0.000 0.929 16 K CB -1.817 30.692 32.500 0.014 0.000 0.714 16 K HN 0.538 nan 8.250 nan 0.000 0.443 17 P HA -0.034 nan 4.420 nan 0.000 0.218 17 P C 1.345 178.677 177.300 0.053 0.000 1.148 17 P CA 1.143 64.263 63.100 0.033 0.000 0.822 17 P CB -0.068 31.642 31.700 0.016 0.000 0.784 18 L N -1.180 120.068 121.223 0.042 0.000 2.156 18 L HA -0.143 4.197 4.340 0.001 0.000 0.208 18 L C 2.555 179.483 176.870 0.096 0.000 1.095 18 L CA 1.431 56.309 54.840 0.063 0.000 0.770 18 L CB -0.785 41.294 42.059 0.034 0.000 0.914 18 L HN -0.039 nan 8.230 nan 0.000 0.439 19 Q N -0.479 119.361 119.800 0.065 0.000 2.079 19 Q HA -0.256 4.085 4.340 0.001 0.000 0.200 19 Q C 2.083 178.121 176.000 0.063 0.000 0.974 19 Q CA 1.625 57.462 55.803 0.057 0.000 0.840 19 Q CB -0.089 28.671 28.738 0.036 0.000 0.898 19 Q HN 0.474 nan 8.270 nan 0.000 0.430 20 E N 0.257 120.498 120.200 0.068 0.000 2.051 20 E HA -0.176 4.175 4.350 0.001 0.000 0.192 20 E C 0.958 177.609 176.600 0.085 0.000 0.991 20 E CA 0.338 56.777 56.400 0.065 0.000 0.799 20 E CB 0.011 29.746 29.700 0.059 0.000 0.748 20 E HN 0.313 nan 8.360 nan 0.000 0.449 24 K N 1.944 122.327 120.400 -0.028 0.000 2.057 24 K HA 0.042 4.363 4.320 0.001 0.000 0.207 24 K C 1.783 178.319 176.600 -0.106 0.000 1.049 24 K CA 1.388 57.634 56.287 -0.069 0.000 0.931 24 K CB -0.459 31.979 32.500 -0.103 0.000 0.714 24 K HN 0.045 nan 8.250 nan 0.000 0.440 25 V N 0.476 120.289 119.914 -0.169 0.000 2.343 25 V HA -0.231 3.890 4.120 0.001 0.000 0.247 25 V C 2.055 178.129 176.094 -0.033 0.000 1.051 25 V CA 1.963 64.180 62.300 -0.138 0.000 1.036 25 V CB -0.679 31.039 31.823 -0.175 0.000 0.654 25 V HN 0.368 nan 8.190 nan 0.000 0.451 26 Y N 1.506 121.760 120.300 -0.076 0.000 2.145 26 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 26 Y C 2.355 178.231 175.900 -0.039 0.000 1.145 26 Y CA 2.048 60.121 58.100 -0.046 0.000 1.148 26 Y CB -0.458 37.983 38.460 -0.032 0.000 0.981 26 Y HN 0.324 nan 8.280 nan 0.000 0.507 27 D N -0.606 119.737 120.400 -0.096 0.000 2.123 27 D HA -0.257 4.384 4.640 0.001 0.000 0.196 27 D C 2.498 178.688 176.300 -0.184 0.000 0.992 27 D CA 1.577 55.486 54.000 -0.152 0.000 0.833 27 D CB -1.002 39.777 40.800 -0.036 0.000 0.954 27 D HN 0.492 nan 8.370 nan 0.000 0.455 28 C N 0.857 120.071 119.300 -0.142 0.000 2.436 28 C HA -0.025 4.436 4.460 0.001 0.000 0.277 28 C C 2.859 177.761 174.990 -0.147 0.000 1.241 28 C CA 1.542 60.484 59.018 -0.126 0.000 1.721 28 C CB -1.085 26.591 27.740 -0.107 0.000 2.043 28 C HN 0.338 nan 8.230 nan 0.000 0.472 29 A N -0.284 122.434 122.820 -0.170 0.000 1.930 29 A HA -0.072 4.249 4.320 0.001 0.000 0.217 29 A C 2.358 179.825 177.584 -0.194 0.000 1.175 29 A CA 2.113 54.058 52.037 -0.153 0.000 0.627 29 A CB -0.954 17.975 19.000 -0.118 0.000 0.815 29 A HN 0.634 nan 8.150 nan 0.000 0.443 30 S N -0.150 115.333 115.700 -0.362 0.000 2.400 30 S HA -0.087 4.384 4.470 0.001 0.000 0.232 30 S C 1.603 176.120 174.600 -0.139 0.000 1.025 30 S CA 1.207 59.203 58.200 -0.340 0.000 0.993 30 S CB -0.427 62.447 63.200 -0.543 0.000 0.808 30 S HN 0.532 nan 8.310 nan 0.000 0.478 31 L N 0.995 122.153 121.223 -0.109 0.000 2.456 31 L HA -0.012 4.328 4.340 0.001 0.000 0.224 31 L C 1.808 178.712 176.870 0.056 0.000 1.148 31 L CA 0.466 55.289 54.840 -0.028 0.000 0.825 31 L CB -0.445 41.586 42.059 -0.047 0.000 0.937 31 L HN 0.317 nan 8.230 nan 0.000 0.450 32 L N -1.421 119.842 121.223 0.066 0.000 2.201 32 L HA -0.170 4.170 4.340 0.001 0.000 0.212 32 L C 2.392 179.490 176.870 0.381 0.000 1.105 32 L CA 0.577 55.560 54.840 0.239 0.000 0.775 32 L CB -0.373 41.837 42.059 0.252 0.000 0.913 32 L HN 0.085 nan 8.230 nan 0.000 0.440 33 V N 0.433 120.469 119.914 0.204 0.000 2.244 33 V HA -0.144 3.977 4.120 0.001 0.000 0.244 33 V C -0.232 175.972 176.094 0.182 0.000 1.042 33 V CA 1.922 64.333 62.300 0.184 0.000 1.006 33 V CB -1.692 30.174 31.823 0.071 0.000 0.641 33 V HN 0.349 nan 8.190 nan 0.000 0.446 34 P HA -0.186 nan 4.420 nan 0.000 0.218 34 P C 1.716 179.063 177.300 0.080 0.000 1.149 34 P CA 1.459 64.606 63.100 0.078 0.000 0.817 34 P CB -0.179 31.552 31.700 0.051 0.000 0.785 35 F N 0.019 119.967 119.950 -0.004 0.000 2.069 35 F HA -0.179 4.349 4.527 0.001 0.000 0.298 35 F C 2.001 177.731 175.800 -0.116 0.000 1.113 35 F CA 1.574 59.521 58.000 -0.088 0.000 1.214 35 F CB -1.044 37.872 39.000 -0.140 0.000 0.978 35 F HN -0.270 nan 8.300 nan 0.000 0.474 36 F N 1.104 121.024 119.950 -0.051 0.000 2.186 36 F HA -0.090 4.438 4.527 0.001 0.000 0.299 36 F C 2.424 178.123 175.800 -0.168 0.000 1.090 36 F CA 1.714 59.640 58.000 -0.123 0.000 1.307 36 F CB -0.787 38.352 39.000 0.231 0.000 1.019 36 F HN 0.048 nan 8.300 nan 0.000 0.489 37 E N -0.115 120.132 120.200 0.079 0.000 2.110 37 E HA -0.210 4.140 4.350 0.001 0.000 0.193 37 E C 2.393 178.912 176.600 -0.135 0.000 0.988 37 E CA 1.018 57.417 56.400 -0.003 0.000 0.804 37 E CB -0.297 29.415 29.700 0.020 0.000 0.745 37 E HN 0.374 nan 8.360 nan 0.000 0.458 38 A N 1.057 123.742 122.820 -0.226 0.000 1.898 38 A HA -0.201 4.120 4.320 0.001 0.000 0.216 38 A C 2.460 179.713 177.584 -0.552 0.000 1.181 38 A CA 2.118 53.959 52.037 -0.328 0.000 0.620 38 A CB -1.121 17.690 19.000 -0.316 0.000 0.819 38 A HN 0.421 nan 8.150 nan 0.000 0.442 39 T N -1.399 112.701 114.554 -0.757 0.000 2.746 39 T HA -0.096 4.254 4.350 0.001 0.000 0.267 39 T C 1.803 176.140 174.700 -0.604 0.000 1.039 39 T CA 1.518 62.955 62.100 -1.106 0.000 1.142 39 T CB -0.605 67.627 68.868 -1.059 0.000 0.866 39 T HN 0.319 nan 8.240 nan 0.000 0.444 40 I N 2.488 122.880 120.570 -0.296 0.000 2.361 40 I HA -0.109 4.061 4.170 0.001 0.000 0.251 40 I C 2.588 178.626 176.117 -0.133 0.000 1.133 40 I CA 1.605 62.825 61.300 -0.133 0.000 1.413 40 I CB -0.485 37.491 38.000 -0.039 0.000 1.073 40 I HN 0.501 nan 8.210 nan 0.000 0.424 41 T N -1.992 112.454 114.554 -0.179 0.000 3.272 41 T HA 0.284 4.634 4.350 0.001 0.000 0.250 41 T C 1.409 176.012 174.700 -0.161 0.000 1.082 41 T CA 0.247 62.266 62.100 -0.135 0.000 0.968 41 T CB 0.011 68.811 68.868 -0.112 0.000 1.015 41 T HN 0.518 nan 8.240 nan 0.000 0.563 42 G N 1.927 110.578 108.800 -0.248 0.000 2.179 42 G HA2 -0.294 3.666 3.960 0.001 0.000 0.257 42 G HA3 -0.294 3.666 3.960 0.001 0.000 0.257 42 G C 0.182 174.916 174.900 -0.278 0.000 1.010 42 G CA 0.066 45.039 45.100 -0.212 0.000 0.736 42 G HN 0.651 nan 8.290 nan 0.000 0.513 43 N N 0.121 118.570 118.700 -0.417 0.000 3.229 43 N HA 0.261 5.002 4.740 0.001 0.000 0.275 43 N C 1.176 176.486 175.510 -0.334 0.000 1.225 43 N CA -0.738 52.151 53.050 -0.269 0.000 1.119 43 N CB -0.278 38.088 38.487 -0.200 0.000 1.392 43 N HN 0.478 nan 8.380 nan 0.000 0.520 44 W N 0.512 121.781 121.300 -0.051 0.000 2.402 44 W HA -0.049 4.612 4.660 0.002 0.000 0.286 44 W C 1.476 177.980 176.519 -0.025 0.000 1.221 44 W CA 0.119 57.434 57.345 -0.050 0.000 1.257 44 W CB 0.269 29.707 29.460 -0.037 0.000 1.120 44 W HN 0.311 nan 8.180 nan 0.000 0.551 45 D N -0.258 120.234 120.400 0.153 0.000 2.117 45 D HA -0.201 4.439 4.640 0.001 0.000 0.197 45 D C 1.589 177.923 176.300 0.056 0.000 0.987 45 D CA 1.727 55.785 54.000 0.097 0.000 0.829 45 D CB -0.588 40.251 40.800 0.064 0.000 0.961 45 D HN 0.075 nan 8.370 nan 0.000 0.460 46 D N -0.173 120.229 120.400 0.004 0.000 2.149 46 D HA 0.006 4.647 4.640 0.001 0.000 0.201 46 D C 1.926 178.220 176.300 -0.010 0.000 0.972 46 D CA 1.177 55.168 54.000 -0.015 0.000 0.835 46 D CB -0.101 40.668 40.800 -0.052 0.000 0.966 46 D HN 0.079 nan 8.370 nan 0.000 0.476 47 A N -0.073 122.703 122.820 -0.073 0.000 1.933 47 A HA -0.114 4.207 4.320 0.001 0.000 0.218 47 A C 2.502 180.215 177.584 0.215 0.000 1.175 47 A CA 1.410 53.408 52.037 -0.065 0.000 0.628 47 A CB -0.798 17.959 19.000 -0.404 0.000 0.814 47 A HN 0.201 nan 8.150 nan 0.000 0.444 48 V N 0.070 120.096 119.914 0.186 0.000 2.343 48 V HA -0.265 3.856 4.120 0.001 0.000 0.247 48 V C 2.759 178.924 176.094 0.118 0.000 1.051 48 V CA 2.110 64.516 62.300 0.177 0.000 1.036 48 V CB -0.650 31.257 31.823 0.140 0.000 0.654 48 V HN 0.563 nan 8.190 nan 0.000 0.451 49 Q N -0.605 119.247 119.800 0.087 0.000 2.124 49 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 49 Q C 2.181 178.218 176.000 0.061 0.000 0.977 49 Q CA 1.666 57.504 55.803 0.057 0.000 0.850 49 Q CB -0.353 28.408 28.738 0.038 0.000 0.901 49 Q HN 0.606 nan 8.270 nan 0.000 0.429 50 I N 0.293 120.921 120.570 0.097 0.000 2.315 50 I HA -0.240 3.930 4.170 0.001 0.000 0.248 50 I C 2.629 178.786 176.117 0.066 0.000 1.117 50 I CA 0.896 62.258 61.300 0.104 0.000 1.404 50 I CB -0.231 37.873 38.000 0.173 0.000 1.071 50 I HN 0.121 nan 8.210 nan 0.000 0.419 51 R N 1.632 122.187 120.500 0.091 0.000 2.120 51 R HA -0.180 4.161 4.340 0.001 0.000 0.234 51 R C 2.132 178.402 176.300 -0.050 0.000 1.123 51 R CA 1.471 57.530 56.100 -0.068 0.000 0.975 51 R CB -0.034 30.239 30.300 -0.045 0.000 0.866 51 R HN 0.258 nan 8.270 nan 0.000 0.446 52 K N -0.026 120.373 120.400 -0.003 0.000 2.148 52 K HA -0.144 4.177 4.320 0.001 0.000 0.204 52 K C 2.222 178.810 176.600 -0.020 0.000 1.050 52 K CA 1.632 57.913 56.287 -0.010 0.000 0.942 52 K CB 0.009 32.513 32.500 0.006 0.000 0.724 52 K HN 0.387 nan 8.250 nan 0.000 0.446 53 Q N 0.580 120.370 119.800 -0.016 0.000 2.079 53 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 53 Q C 2.163 178.136 176.000 -0.045 0.000 0.974 53 Q CA 1.148 56.938 55.803 -0.022 0.000 0.840 53 Q CB -0.134 28.596 28.738 -0.012 0.000 0.898 53 Q HN 0.322 nan 8.270 nan 0.000 0.430 54 I N 0.532 121.060 120.570 -0.070 0.000 2.163 54 I HA -0.288 3.882 4.170 0.001 0.000 0.243 54 I C 2.271 178.335 176.117 -0.088 0.000 1.085 54 I CA 1.031 62.270 61.300 -0.101 0.000 1.347 54 I CB -0.221 37.677 38.000 -0.170 0.000 1.044 54 I HN 0.100 nan 8.210 nan 0.000 0.408 55 S N 0.679 116.331 115.700 -0.079 0.000 2.382 55 S HA -0.168 4.302 4.470 0.001 0.000 0.228 55 S C 1.870 176.444 174.600 -0.043 0.000 1.027 55 S CA 1.187 59.350 58.200 -0.061 0.000 0.991 55 S CB -0.353 62.817 63.200 -0.051 0.000 0.823 55 S HN 0.299 nan 8.310 nan 0.000 0.469 56 L N 1.869 123.070 121.223 -0.037 0.000 2.056 56 L HA 0.074 4.414 4.340 0.001 0.000 0.207 56 L C 2.332 179.185 176.870 -0.029 0.000 1.078 56 L CA 1.818 56.643 54.840 -0.026 0.000 0.749 56 L CB -1.035 41.013 42.059 -0.019 0.000 0.901 56 L HN 0.232 nan 8.230 nan 0.000 0.433 57 A N -0.954 121.842 122.820 -0.040 0.000 1.933 57 A HA -0.212 4.109 4.320 0.001 0.000 0.218 57 A C 2.309 179.863 177.584 -0.050 0.000 1.175 57 A CA 1.649 53.659 52.037 -0.046 0.000 0.628 57 A CB -0.689 18.275 19.000 -0.059 0.000 0.814 57 A HN 0.557 nan 8.150 nan 0.000 0.444 58 E N 0.320 120.489 120.200 -0.052 0.000 2.072 58 E HA -0.165 4.185 4.350 0.001 0.000 0.191 58 E C 2.213 178.801 176.600 -0.020 0.000 0.985 58 E CA 1.588 57.962 56.400 -0.044 0.000 0.801 58 E CB -0.149 29.521 29.700 -0.050 0.000 0.750 58 E HN 0.422 nan 8.360 nan 0.000 0.452 59 K N 0.284 120.673 120.400 -0.018 0.000 2.057 59 K HA -0.112 4.209 4.320 0.001 0.000 0.206 59 K C 2.309 178.911 176.600 0.004 0.000 1.050 59 K CA 1.666 57.949 56.287 -0.006 0.000 0.935 59 K CB -0.287 32.208 32.500 -0.009 0.000 0.715 59 K HN 0.345 nan 8.250 nan 0.000 0.439 60 Q N -1.066 118.733 119.800 -0.002 0.000 2.084 60 Q HA -0.022 4.318 4.340 0.001 0.000 0.202 60 Q C 2.373 178.388 176.000 0.025 0.000 0.978 60 Q CA 1.726 57.533 55.803 0.007 0.000 0.844 60 Q CB -0.522 28.214 28.738 -0.003 0.000 0.898 60 Q HN 0.643 nan 8.270 nan 0.000 0.426 61 G N 0.870 109.674 108.800 0.008 0.000 2.446 61 G HA2 -0.347 3.614 3.960 0.001 0.000 0.217 61 G HA3 -0.347 3.614 3.960 0.001 0.000 0.217 61 G C 0.973 175.970 174.900 0.162 0.000 1.168 61 G CA 1.247 46.368 45.100 0.036 0.000 0.771 61 G HN 0.357 nan 8.290 nan 0.000 0.551 62 D N 0.578 121.034 120.400 0.094 0.000 2.149 62 D HA -0.163 4.477 4.640 0.001 0.000 0.198 62 D C 2.781 179.117 176.300 0.059 0.000 0.990 62 D CA 1.821 55.868 54.000 0.079 0.000 0.839 62 D CB -0.211 40.612 40.800 0.039 0.000 0.948 62 D HN 0.362 nan 8.370 nan 0.000 0.460 63 S N -0.734 114.995 115.700 0.049 0.000 2.387 63 S HA -0.085 4.385 4.470 0.001 0.000 0.226 63 S C 2.241 176.867 174.600 0.044 0.000 1.026 63 S CA 0.557 58.779 58.200 0.035 0.000 0.972 63 S CB -0.634 62.581 63.200 0.025 0.000 0.814 63 S HN 0.356 nan 8.310 nan 0.000 0.477 64 L N 1.298 122.568 121.223 0.078 0.000 2.046 64 L HA -0.045 4.296 4.340 0.001 0.000 0.208 64 L C 2.910 179.805 176.870 0.042 0.000 1.077 64 L CA 1.736 56.628 54.840 0.086 0.000 0.747 64 L CB -0.514 41.641 42.059 0.160 0.000 0.896 64 L HN 0.388 nan 8.230 nan 0.000 0.432 65 K N 0.499 120.922 120.400 0.038 0.000 2.032 65 K HA -0.253 4.068 4.320 0.001 0.000 0.209 65 K C 2.370 178.939 176.600 -0.052 0.000 1.048 65 K CA 1.516 57.747 56.287 -0.094 0.000 0.927 65 K CB -0.085 32.375 32.500 -0.067 0.000 0.712 65 K HN 0.114 nan 8.250 nan 0.000 0.441 66 R N 0.411 120.903 120.500 -0.013 0.000 2.083 66 R HA -0.198 4.142 4.340 0.001 0.000 0.237 66 R C 2.479 178.771 176.300 -0.013 0.000 1.137 66 R CA 2.178 58.271 56.100 -0.011 0.000 0.951 66 R CB -0.370 29.930 30.300 -0.000 0.000 0.851 66 R HN 0.396 nan 8.270 nan 0.000 0.434 67 E N 1.031 121.227 120.200 -0.006 0.000 2.077 67 E HA -0.156 4.195 4.350 0.001 0.000 0.193 67 E C 1.937 178.528 176.600 -0.014 0.000 0.989 67 E CA 1.545 57.942 56.400 -0.006 0.000 0.800 67 E CB -0.697 29.005 29.700 0.003 0.000 0.746 67 E HN 0.544 nan 8.360 nan 0.000 0.452 68 I N -0.032 120.524 120.570 -0.024 0.000 2.179 68 I HA -0.262 3.908 4.170 0.001 0.000 0.242 68 I C 2.920 179.016 176.117 -0.036 0.000 1.088 68 I CA 1.642 62.922 61.300 -0.035 0.000 1.357 68 I CB -0.238 37.725 38.000 -0.062 0.000 1.051 68 I HN 0.177 nan 8.210 nan 0.000 0.409 69 R N 0.476 120.951 120.500 -0.041 0.000 2.159 69 R HA -0.090 4.251 4.340 0.001 0.000 0.237 69 R C 1.837 178.123 176.300 -0.024 0.000 1.131 69 R CA 1.076 57.156 56.100 -0.035 0.000 0.982 69 R CB -0.200 30.079 30.300 -0.035 0.000 0.868 69 R HN 0.391 nan 8.270 nan 0.000 0.453 70 L N -0.021 121.190 121.223 -0.020 0.000 2.611 70 L HA 0.086 4.426 4.340 0.001 0.000 0.229 70 L C 1.373 178.235 176.870 -0.014 0.000 1.137 70 L CA 0.441 55.272 54.840 -0.015 0.000 0.901 70 L CB 0.180 42.232 42.059 -0.012 0.000 1.098 70 L HN 0.307 nan 8.230 nan 0.000 0.456 71 T N -5.013 109.532 114.554 -0.015 0.000 2.987 71 T HA 0.177 4.527 4.350 0.001 0.000 0.248 71 T C 0.884 175.575 174.700 -0.015 0.000 0.997 71 T CA -0.149 61.943 62.100 -0.013 0.000 1.013 71 T CB 0.018 68.880 68.868 -0.010 0.000 1.077 71 T HN -0.076 nan 8.240 nan 0.000 0.483 80 V N 1.133 121.050 119.914 0.006 0.000 2.914 80 V HA 0.366 4.487 4.120 0.001 0.000 0.314 80 V C 0.074 176.171 176.094 0.006 0.000 1.084 80 V CA -0.753 61.547 62.300 -0.000 0.000 0.963 80 V CB 2.861 34.680 31.823 -0.006 0.000 1.025 80 V HN 0.042 nan 8.190 nan 0.000 0.432 81 E N 1.968 122.169 120.200 0.002 0.000 2.338 81 E HA 0.188 4.539 4.350 0.001 0.000 0.272 81 E C 0.681 177.280 176.600 -0.001 0.000 1.029 81 E CA -0.245 56.156 56.400 0.002 0.000 0.872 81 E CB 1.133 30.833 29.700 0.001 0.000 1.015 81 E HN 0.448 nan 8.360 nan 0.000 0.417 82 R N 0.811 121.309 120.500 -0.003 0.000 2.091 82 R HA -0.152 4.189 4.340 0.001 0.000 0.238 82 R C 2.351 178.645 176.300 -0.010 0.000 1.136 82 R CA 2.045 58.140 56.100 -0.008 0.000 0.959 82 R CB -0.553 29.741 30.300 -0.010 0.000 0.856 82 R HN 0.615 nan 8.270 nan 0.000 0.437 83 T N -0.646 113.904 114.554 -0.007 0.000 2.821 83 T HA -0.124 4.227 4.350 0.001 0.000 0.267 83 T C 1.414 176.110 174.700 -0.006 0.000 1.046 83 T CA 1.356 63.452 62.100 -0.007 0.000 1.139 83 T CB -0.201 68.664 68.868 -0.005 0.000 0.871 83 T HN 0.072 nan 8.240 nan 0.000 0.454 84 D N 1.520 121.918 120.400 -0.004 0.000 2.117 84 D HA 0.031 4.671 4.640 0.001 0.000 0.198 84 D C 2.163 178.461 176.300 -0.004 0.000 0.982 84 D CA 0.794 54.793 54.000 -0.002 0.000 0.828 84 D CB -0.273 40.527 40.800 -0.000 0.000 0.967 84 D HN 0.391 nan 8.370 nan 0.000 0.464 85 L N 0.243 121.461 121.223 -0.009 0.000 2.093 85 L HA -0.102 4.239 4.340 0.001 0.000 0.208 85 L C 2.560 179.415 176.870 -0.025 0.000 1.085 85 L CA 0.523 55.354 54.840 -0.014 0.000 0.755 85 L CB -0.325 41.725 42.059 -0.015 0.000 0.904 85 L HN 0.018 nan 8.230 nan 0.000 0.435 86 L N -0.476 120.732 121.223 -0.025 0.000 2.056 86 L HA -0.178 4.163 4.340 0.001 0.000 0.207 86 L C 2.597 179.451 176.870 -0.027 0.000 1.078 86 L CA 1.266 56.087 54.840 -0.033 0.000 0.749 86 L CB -0.451 41.592 42.059 -0.026 0.000 0.901 86 L HN 0.287 nan 8.230 nan 0.000 0.433 87 E N -0.084 120.107 120.200 -0.013 0.000 2.106 87 E HA -0.245 4.106 4.350 0.001 0.000 0.192 87 E C 2.109 178.709 176.600 0.000 0.000 0.984 87 E CA 0.968 57.365 56.400 -0.005 0.000 0.806 87 E CB -0.153 29.548 29.700 0.001 0.000 0.750 87 E HN 0.261 nan 8.360 nan 0.000 0.458 88 L N 1.242 122.465 121.223 0.001 0.000 2.017 88 L HA -0.160 4.181 4.340 0.001 0.000 0.208 88 L C 2.262 179.136 176.870 0.008 0.000 1.073 88 L CA 1.334 56.181 54.840 0.012 0.000 0.745 88 L CB -0.543 41.524 42.059 0.014 0.000 0.894 88 L HN 0.107 nan 8.230 nan 0.000 0.432 89 L N -0.860 120.342 121.223 -0.034 0.000 2.079 89 L HA -0.200 4.141 4.340 0.001 0.000 0.210 89 L C 2.308 179.141 176.870 -0.061 0.000 1.081 89 L CA 2.411 57.187 54.840 -0.106 0.000 0.752 89 L CB -1.026 40.927 42.059 -0.177 0.000 0.896 89 L HN 0.361 nan 8.230 nan 0.000 0.433 90 T N -1.048 113.489 114.554 -0.028 0.000 2.777 90 T HA -0.153 4.198 4.350 0.001 0.000 0.266 90 T C 1.831 176.548 174.700 0.028 0.000 1.040 90 T CA 1.258 63.357 62.100 -0.002 0.000 1.141 90 T CB -0.114 68.752 68.868 -0.003 0.000 0.868 90 T HN 0.358 nan 8.240 nan 0.000 0.444 91 Q N 1.193 121.013 119.800 0.033 0.000 2.079 91 Q HA -0.029 4.312 4.340 0.001 0.000 0.200 91 Q C 2.452 178.495 176.000 0.072 0.000 0.974 91 Q CA 1.354 57.184 55.803 0.046 0.000 0.840 91 Q CB -0.406 28.357 28.738 0.041 0.000 0.898 91 Q HN 0.649 nan 8.270 nan 0.000 0.430 92 Q N 0.382 120.245 119.800 0.106 0.000 2.084 92 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 92 Q C 1.700 177.818 176.000 0.196 0.000 0.978 92 Q CA 1.469 57.370 55.803 0.164 0.000 0.844 92 Q CB -0.145 28.760 28.738 0.278 0.000 0.898 92 Q HN 0.368 nan 8.270 nan 0.000 0.426 93 D N 0.660 121.213 120.400 0.255 0.000 2.144 93 D HA -0.153 4.488 4.640 0.001 0.000 0.199 93 D C 1.482 177.834 176.300 0.087 0.000 0.984 93 D CA 1.138 55.268 54.000 0.216 0.000 0.834 93 D CB 0.165 41.060 40.800 0.158 0.000 0.955 93 D HN 0.068 nan 8.370 nan 0.000 0.465 94 K N -0.207 120.229 120.400 0.061 0.000 2.113 94 K HA -0.149 4.172 4.320 0.001 0.000 0.208 94 K C 2.168 178.777 176.600 0.015 0.000 1.047 94 K CA 1.059 57.364 56.287 0.029 0.000 0.928 94 K CB -0.133 32.383 32.500 0.028 0.000 0.716 94 K HN 0.324 nan 8.250 nan 0.000 0.446 95 I N 0.869 121.453 120.570 0.023 0.000 2.179 95 I HA -0.307 3.863 4.170 0.001 0.000 0.242 95 I C 2.540 178.646 176.117 -0.020 0.000 1.088 95 I CA 1.297 62.601 61.300 0.007 0.000 1.357 95 I CB -0.434 37.578 38.000 0.020 0.000 1.051 95 I HN 0.163 nan 8.210 nan 0.000 0.409 96 A N 0.865 123.669 122.820 -0.027 0.000 1.902 96 A HA -0.234 4.087 4.320 0.001 0.000 0.217 96 A C 2.024 179.575 177.584 -0.055 0.000 1.181 96 A CA 2.300 54.305 52.037 -0.053 0.000 0.623 96 A CB -0.917 18.044 19.000 -0.064 0.000 0.818 96 A HN 0.429 nan 8.150 nan 0.000 0.443 97 N N -0.369 118.309 118.700 -0.038 0.000 2.166 97 N HA -0.168 4.573 4.740 0.001 0.000 0.186 97 N C 1.699 177.160 175.510 -0.082 0.000 1.019 97 N CA 1.650 54.668 53.050 -0.052 0.000 0.856 97 N CB -0.187 38.280 38.487 -0.033 0.000 0.993 97 N HN 0.516 nan 8.380 nan 0.000 0.426 98 K N 1.112 121.469 120.400 -0.071 0.000 2.026 98 K HA 0.050 4.370 4.320 0.001 0.000 0.208 98 K C 1.763 178.301 176.600 -0.103 0.000 1.048 98 K CA 1.443 57.674 56.287 -0.093 0.000 0.929 98 K CB -0.651 31.823 32.500 -0.043 0.000 0.713 98 K HN 0.118 nan 8.250 nan 0.000 0.439 99 A N 1.088 123.860 122.820 -0.079 0.000 1.908 99 A HA -0.217 4.104 4.320 0.001 0.000 0.218 99 A C 2.192 179.685 177.584 -0.152 0.000 1.181 99 A CA 2.090 54.072 52.037 -0.091 0.000 0.627 99 A CB -0.662 18.284 19.000 -0.089 0.000 0.818 99 A HN 0.469 nan 8.150 nan 0.000 0.445 100 K N -0.668 119.645 120.400 -0.145 0.000 2.057 100 K HA -0.196 4.124 4.320 0.001 0.000 0.206 100 K C 1.318 177.812 176.600 -0.176 0.000 1.050 100 K CA 1.666 57.856 56.287 -0.163 0.000 0.935 100 K CB -0.221 32.208 32.500 -0.118 0.000 0.715 100 K HN 0.369 nan 8.250 nan 0.000 0.439 101 D N 0.929 121.221 120.400 -0.180 0.000 2.097 101 D HA -0.148 4.493 4.640 0.001 0.000 0.195 101 D C 1.964 178.102 176.300 -0.271 0.000 0.989 101 D CA 1.170 55.032 54.000 -0.230 0.000 0.827 101 D CB -0.171 40.454 40.800 -0.292 0.000 0.966 101 D HN 0.275 nan 8.370 nan 0.000 0.456 102 I N 1.266 121.686 120.570 -0.249 0.000 2.163 102 I HA -0.298 3.873 4.170 0.001 0.000 0.243 102 I C 2.509 178.604 176.117 -0.037 0.000 1.085 102 I CA 1.419 62.661 61.300 -0.097 0.000 1.347 102 I CB -0.314 37.754 38.000 0.115 0.000 1.044 102 I HN 0.017 nan 8.210 nan 0.000 0.408 103 S N 0.810 116.348 115.700 -0.270 0.000 2.368 103 S HA -0.121 4.350 4.470 0.001 0.000 0.225 103 S C 2.176 176.640 174.600 -0.228 0.000 1.030 103 S CA 1.072 58.887 58.200 -0.641 0.000 0.999 103 S CB -1.408 61.110 63.200 -1.138 0.000 0.844 103 S HN 0.505 nan 8.310 nan 0.000 0.459 104 G N 2.534 111.248 108.800 -0.143 0.000 2.421 104 G HA2 -0.164 3.797 3.960 0.001 0.000 0.216 104 G HA3 -0.164 3.797 3.960 0.001 0.000 0.216 104 G C 1.683 176.624 174.900 0.070 0.000 1.171 104 G CA 0.448 45.529 45.100 -0.032 0.000 0.775 104 G HN 0.352 nan 8.290 nan 0.000 0.543 105 R N 0.258 120.825 120.500 0.111 0.000 2.096 105 R HA -0.010 4.331 4.340 0.001 0.000 0.235 105 R C 2.680 179.225 176.300 0.408 0.000 1.127 105 R CA 0.824 57.096 56.100 0.287 0.000 0.968 105 R CB -1.317 29.263 30.300 0.468 0.000 0.861 105 R HN 0.370 nan 8.270 nan 0.000 0.440 106 V N 1.597 121.801 119.914 0.483 0.000 2.307 106 V HA -0.199 3.922 4.120 0.001 0.000 0.245 106 V C 2.456 178.778 176.094 0.379 0.000 1.045 106 V CA 1.329 63.948 62.300 0.532 0.000 1.024 106 V CB -0.404 31.759 31.823 0.566 0.000 0.651 106 V HN 0.114 nan 8.190 nan 0.000 0.449 107 I N 1.201 122.002 120.570 0.385 0.000 2.208 107 I HA -0.183 3.988 4.170 0.001 0.000 0.245 107 I C 2.638 178.777 176.117 0.037 0.000 1.097 107 I CA 2.055 63.515 61.300 0.267 0.000 1.363 107 I CB -1.865 36.289 38.000 0.256 0.000 1.051 107 I HN 0.399 nan 8.210 nan 0.000 0.413 108 G N 0.559 109.382 108.800 0.038 0.000 2.442 108 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 108 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 108 G C 1.814 176.637 174.900 -0.129 0.000 1.141 108 G CA 0.343 45.419 45.100 -0.039 0.000 0.763 108 G HN 0.368 nan 8.290 nan 0.000 0.554 109 R N -0.383 120.016 120.500 -0.168 0.000 2.362 109 R HA 0.177 4.517 4.340 0.001 0.000 0.227 109 R C 0.336 176.465 176.300 -0.285 0.000 0.905 109 R CA -0.122 55.813 56.100 -0.274 0.000 1.067 109 R CB 0.231 30.224 30.300 -0.511 0.000 1.078 109 R HN 0.308 nan 8.270 nan 0.000 0.516 110 Q N 1.273 120.850 119.800 -0.372 0.000 2.431 110 Q HA -0.186 4.154 4.340 0.001 0.000 0.344 110 Q C -0.695 175.141 176.000 -0.273 0.000 1.384 110 Q CA 0.312 55.637 55.803 -0.797 0.000 0.984 110 Q CB -1.296 26.798 28.738 -1.072 0.000 1.204 110 Q HN 0.230 nan 8.270 nan 0.000 0.392 111 L N 0.214 121.501 121.223 0.106 0.000 2.584 111 L HA 0.203 4.543 4.340 0.001 0.000 0.272 111 L C -0.204 176.888 176.870 0.371 0.000 1.195 111 L CA 1.061 56.065 54.840 0.273 0.000 0.920 111 L CB 0.396 42.745 42.059 0.484 0.000 1.173 111 L HN 0.276 nan 8.230 nan 0.000 0.489 112 L N 6.688 128.048 121.223 0.229 0.000 2.262 112 L HA 0.522 4.862 4.340 0.001 0.000 0.288 112 L C 0.133 177.058 176.870 0.093 0.000 1.035 112 L CA -0.478 54.477 54.840 0.191 0.000 0.820 112 L CB 0.368 42.508 42.059 0.136 0.000 1.204 112 L HN 0.688 nan 8.230 nan 0.000 0.424 113 I N 4.796 125.391 120.570 0.042 0.000 2.471 113 I HA 0.302 4.473 4.170 0.001 0.000 0.286 113 I C -1.653 174.445 176.117 -0.032 0.000 1.079 113 I CA -1.514 59.749 61.300 -0.060 0.000 1.398 113 I CB 1.270 39.169 38.000 -0.169 0.000 1.403 113 I HN 0.538 nan 8.210 nan 0.000 0.530 114 P HA -0.054 nan 4.420 nan 0.000 0.266 114 P C 0.309 177.599 177.300 -0.017 0.000 1.195 114 P CA -0.059 63.027 63.100 -0.023 0.000 0.768 114 P CB 0.592 32.272 31.700 -0.034 0.000 0.838 115 Q N 4.255 124.052 119.800 -0.006 0.000 2.082 115 Q HA -0.286 4.054 4.340 0.001 0.000 0.211 115 Q C 1.870 177.871 176.000 0.002 0.000 1.002 115 Q CA 2.920 58.723 55.803 -0.000 0.000 0.868 115 Q CB -1.197 27.542 28.738 0.001 0.000 0.931 115 Q HN 0.539 nan 8.270 nan 0.000 0.414 116 A N -1.041 121.777 122.820 -0.002 0.000 2.121 116 A HA -0.041 4.279 4.320 0.001 0.000 0.218 116 A C 1.639 179.227 177.584 0.006 0.000 1.154 116 A CA 1.112 53.149 52.037 0.001 0.000 0.679 116 A CB -0.214 18.784 19.000 -0.003 0.000 0.795 116 A HN 0.408 nan 8.150 nan 0.000 0.458 117 L N -0.662 120.561 121.223 0.000 0.000 2.567 117 L HA 0.069 4.410 4.340 0.001 0.000 0.225 117 L C 2.286 179.191 176.870 0.059 0.000 1.119 117 L CA 0.797 55.646 54.840 0.015 0.000 0.871 117 L CB -0.390 41.655 42.059 -0.024 0.000 1.036 117 L HN 0.408 nan 8.230 nan 0.000 0.459 118 Q N -0.921 118.905 119.800 0.043 0.000 2.020 118 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 118 Q C 2.249 178.312 176.000 0.105 0.000 0.982 118 Q CA 1.801 57.646 55.803 0.070 0.000 0.838 118 Q CB -0.354 28.406 28.738 0.036 0.000 0.899 118 Q HN 0.315 nan 8.270 nan 0.000 0.423 119 V N 1.478 121.433 119.914 0.067 0.000 2.261 119 V HA -0.200 3.920 4.120 0.001 0.000 0.246 119 V C -0.843 175.290 176.094 0.065 0.000 1.047 119 V CA 2.079 64.413 62.300 0.057 0.000 1.015 119 V CB -1.518 30.325 31.823 0.034 0.000 0.642 119 V HN 0.312 nan 8.190 nan 0.000 0.446 120 P HA -0.165 nan 4.420 nan 0.000 0.218 120 P C 1.669 179.022 177.300 0.088 0.000 1.149 120 P CA 1.380 64.515 63.100 0.058 0.000 0.817 120 P CB -0.139 31.583 31.700 0.037 0.000 0.785 121 F N 0.550 120.496 119.950 -0.007 0.000 2.113 121 F HA -0.160 4.368 4.527 0.001 0.000 0.297 121 F C 2.004 177.805 175.800 0.001 0.000 1.103 121 F CA 1.353 59.351 58.000 -0.003 0.000 1.248 121 F CB -0.613 38.341 39.000 -0.076 0.000 0.999 121 F HN -0.279 nan 8.300 nan 0.000 0.475 122 I N 0.772 121.370 120.570 0.047 0.000 2.226 122 I HA -0.258 3.912 4.170 0.001 0.000 0.245 122 I C 2.726 178.790 176.117 -0.089 0.000 1.100 122 I CA 1.475 62.754 61.300 -0.035 0.000 1.374 122 I CB -2.126 35.912 38.000 0.063 0.000 1.057 122 I HN 0.252 nan 8.210 nan 0.000 0.413 123 A N -0.005 122.795 122.820 -0.032 0.000 1.902 123 A HA -0.274 4.047 4.320 0.001 0.000 0.217 123 A C 2.365 179.929 177.584 -0.034 0.000 1.181 123 A CA 1.452 53.476 52.037 -0.021 0.000 0.623 123 A CB -1.072 17.935 19.000 0.011 0.000 0.818 123 A HN 0.470 nan 8.150 nan 0.000 0.443 124 Y N 0.186 120.367 120.300 -0.197 0.000 2.145 124 Y HA -0.147 4.404 4.550 0.001 0.000 0.286 124 Y C 1.972 177.699 175.900 -0.289 0.000 1.145 124 Y CA 1.695 59.657 58.100 -0.230 0.000 1.148 124 Y CB -0.485 37.816 38.460 -0.264 0.000 0.981 124 Y HN 0.237 nan 8.280 nan 0.000 0.507 125 L N 0.799 121.666 121.223 -0.594 0.000 2.012 125 L HA -0.206 4.135 4.340 0.001 0.000 0.210 125 L C 2.427 179.095 176.870 -0.335 0.000 1.073 125 L CA 2.453 56.928 54.840 -0.607 0.000 0.748 125 L CB -1.295 40.404 42.059 -0.601 0.000 0.891 125 L HN 0.382 nan 8.230 nan 0.000 0.431 126 Q N -0.287 119.386 119.800 -0.213 0.000 2.096 126 Q HA -0.266 4.074 4.340 0.001 0.000 0.204 126 Q C 2.413 178.351 176.000 -0.104 0.000 0.982 126 Q CA 1.960 57.696 55.803 -0.111 0.000 0.850 126 Q CB -0.298 28.403 28.738 -0.061 0.000 0.901 126 Q HN 0.385 nan 8.270 nan 0.000 0.422 127 R N -1.002 119.419 120.500 -0.132 0.000 2.092 127 R HA -0.023 4.317 4.340 0.001 0.000 0.231 127 R C 2.283 178.504 176.300 -0.131 0.000 1.119 127 R CA 1.530 57.569 56.100 -0.100 0.000 0.970 127 R CB -0.851 29.407 30.300 -0.069 0.000 0.864 127 R HN 0.432 nan 8.270 nan 0.000 0.440 128 C N -0.432 118.718 119.300 -0.250 0.000 2.440 128 C HA 0.019 4.480 4.460 0.001 0.000 0.278 128 C C 2.449 177.372 174.990 -0.111 0.000 1.295 128 C CA 0.405 59.287 59.018 -0.227 0.000 1.738 128 C CB -0.819 26.690 27.740 -0.386 0.000 1.987 128 C HN 0.477 nan 8.230 nan 0.000 0.492 129 I N 1.101 121.613 120.570 -0.097 0.000 2.394 129 I HA -0.176 3.995 4.170 0.001 0.000 0.251 129 I C 1.991 178.161 176.117 0.088 0.000 1.136 129 I CA 1.384 62.678 61.300 -0.009 0.000 1.425 129 I CB -0.455 37.521 38.000 -0.040 0.000 1.079 129 I HN 0.334 nan 8.210 nan 0.000 0.425 130 D N 1.070 121.493 120.400 0.038 0.000 2.178 130 D HA -0.160 4.480 4.640 0.001 0.000 0.201 130 D C 2.253 178.566 176.300 0.021 0.000 0.980 130 D CA 1.429 55.454 54.000 0.042 0.000 0.842 130 D CB -0.118 40.684 40.800 0.003 0.000 0.948 130 D HN 0.364 nan 8.370 nan 0.000 0.472 131 A N 0.582 123.404 122.820 0.004 0.000 1.902 131 A HA -0.131 4.189 4.320 0.001 0.000 0.217 131 A C 2.512 180.109 177.584 0.022 0.000 1.181 131 A CA 1.141 53.178 52.037 -0.001 0.000 0.623 131 A CB -0.656 18.336 19.000 -0.014 0.000 0.818 131 A HN 0.156 nan 8.150 nan 0.000 0.443 132 V N 0.026 119.978 119.914 0.064 0.000 2.407 132 V HA -0.178 3.942 4.120 0.001 0.000 0.248 132 V C 2.803 178.955 176.094 0.097 0.000 1.055 132 V CA 1.831 64.203 62.300 0.119 0.000 1.049 132 V CB -1.558 30.381 31.823 0.193 0.000 0.662 132 V HN 0.601 nan 8.190 nan 0.000 0.455 133 G N 0.039 108.881 108.800 0.070 0.000 2.440 133 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 133 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 133 G C 1.579 176.376 174.900 -0.173 0.000 1.154 133 G CA 1.193 46.153 45.100 -0.233 0.000 0.767 133 G HN 0.449 nan 8.290 nan 0.000 0.552 134 L N 1.335 122.510 121.223 -0.080 0.000 2.046 134 L HA 0.171 4.512 4.340 0.001 0.000 0.208 134 L C 3.062 179.897 176.870 -0.058 0.000 1.077 134 L CA 2.058 56.854 54.840 -0.072 0.000 0.747 134 L CB -0.758 41.269 42.059 -0.054 0.000 0.896 134 L HN 0.237 nan 8.230 nan 0.000 0.432 135 A N -0.972 121.830 122.820 -0.030 0.000 1.883 135 A HA -0.312 4.008 4.320 0.001 0.000 0.217 135 A C 2.330 179.907 177.584 -0.012 0.000 1.186 135 A CA 1.934 53.970 52.037 -0.003 0.000 0.624 135 A CB -0.831 18.183 19.000 0.024 0.000 0.822 135 A HN 0.656 nan 8.150 nan 0.000 0.444 136 Q N -0.672 119.096 119.800 -0.053 0.000 2.096 136 Q HA -0.303 4.037 4.340 0.001 0.000 0.204 136 Q C 2.309 178.268 176.000 -0.069 0.000 0.982 136 Q CA 2.086 57.843 55.803 -0.077 0.000 0.850 136 Q CB -0.219 28.396 28.738 -0.204 0.000 0.901 136 Q HN 0.833 nan 8.270 nan 0.000 0.422 137 Q N -0.361 119.382 119.800 -0.095 0.000 2.084 137 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 137 Q C 2.015 178.011 176.000 -0.006 0.000 0.978 137 Q CA 1.720 57.483 55.803 -0.066 0.000 0.844 137 Q CB 0.058 28.741 28.738 -0.092 0.000 0.898 137 Q HN 0.350 nan 8.270 nan 0.000 0.426 138 V N 0.412 120.329 119.914 0.005 0.000 2.358 138 V HA -0.247 3.873 4.120 0.001 0.000 0.246 138 V C 2.491 178.706 176.094 0.202 0.000 1.047 138 V CA 1.421 63.774 62.300 0.089 0.000 1.035 138 V CB -0.426 31.418 31.823 0.034 0.000 0.658 138 V HN 0.361 nan 8.190 nan 0.000 0.452 139 I N 0.212 120.847 120.570 0.109 0.000 2.286 139 I HA -0.167 4.003 4.170 0.001 0.000 0.248 139 I C 2.300 178.461 176.117 0.073 0.000 1.115 139 I CA 1.297 62.651 61.300 0.090 0.000 1.392 139 I CB -1.350 36.687 38.000 0.061 0.000 1.065 139 I HN 0.553 nan 8.210 nan 0.000 0.418 140 N N 0.062 118.797 118.700 0.058 0.000 2.216 140 N HA -0.130 4.610 4.740 0.001 0.000 0.183 140 N C 1.794 177.345 175.510 0.069 0.000 1.017 140 N CA 1.084 54.160 53.050 0.043 0.000 0.861 140 N CB -0.274 38.222 38.487 0.015 0.000 0.986 140 N HN 0.596 nan 8.380 nan 0.000 0.428 141 E N 0.592 120.868 120.200 0.127 0.000 2.409 141 E HA -0.102 4.248 4.350 0.001 0.000 0.198 141 E C 1.640 178.351 176.600 0.185 0.000 1.024 141 E CA 0.106 56.627 56.400 0.201 0.000 0.861 141 E CB 0.041 29.921 29.700 0.299 0.000 0.788 141 E HN 0.127 nan 8.360 nan 0.000 0.521 142 L N 1.072 122.351 121.223 0.093 0.000 2.217 142 L HA -0.145 4.196 4.340 0.001 0.000 0.211 142 L C 1.586 178.398 176.870 -0.096 0.000 1.107 142 L CA 1.494 56.263 54.840 -0.119 0.000 0.783 142 L CB -0.068 41.944 42.059 -0.079 0.000 0.919 142 L HN -0.028 nan 8.230 nan 0.000 0.442 143 D N -0.140 120.243 120.400 -0.029 0.000 2.116 143 D HA -0.218 4.422 4.640 0.001 0.000 0.193 143 D C 1.853 178.133 176.300 -0.034 0.000 0.998 143 D CA 1.645 55.629 54.000 -0.026 0.000 0.836 143 D CB -0.146 40.651 40.800 -0.005 0.000 0.951 143 D HN 0.410 nan 8.370 nan 0.000 0.449 144 D N -0.317 120.072 120.400 -0.018 0.000 2.133 144 D HA -0.163 4.478 4.640 0.001 0.000 0.195 144 D C 2.396 178.667 176.300 -0.048 0.000 0.997 144 D CA 1.646 55.639 54.000 -0.013 0.000 0.840 144 D CB -0.754 40.061 40.800 0.026 0.000 0.947 144 D HN 0.333 nan 8.370 nan 0.000 0.452 145 L N -1.186 119.969 121.223 -0.112 0.000 2.376 145 L HA 0.163 4.504 4.340 0.001 0.000 0.219 145 L C 2.318 179.113 176.870 -0.125 0.000 1.133 145 L CA 0.772 55.514 54.840 -0.164 0.000 0.816 145 L CB -1.811 40.029 42.059 -0.364 0.000 0.933 145 L HN 0.385 nan 8.230 nan 0.000 0.449 146 L N -0.482 120.682 121.223 -0.099 0.000 2.554 146 L HA 0.398 4.739 4.340 0.001 0.000 0.226 146 L C 1.780 178.621 176.870 -0.050 0.000 1.137 146 L CA 0.955 55.752 54.840 -0.071 0.000 0.863 146 L CB -1.966 40.058 42.059 -0.058 0.000 0.985 146 L HN 0.911 nan 8.230 nan 0.000 0.451 152 G N 0.506 109.306 108.800 -0.001 0.000 2.598 152 G HA2 0.012 3.973 3.960 0.001 0.000 0.215 152 G HA3 0.012 3.973 3.960 0.001 0.000 0.215 152 G C 1.747 176.657 174.900 0.017 0.000 1.131 152 G CA 1.442 46.546 45.100 0.007 0.000 0.785 152 G HN 0.932 nan 8.290 nan 0.000 0.539 153 R N -0.063 120.445 120.500 0.015 0.000 2.159 153 R HA 0.015 4.356 4.340 0.001 0.000 0.237 153 R C 2.395 178.731 176.300 0.059 0.000 1.131 153 R CA 2.361 58.480 56.100 0.033 0.000 0.982 153 R CB -1.610 28.702 30.300 0.020 0.000 0.868 153 R HN 0.594 nan 8.270 nan 0.000 0.453 154 E N 0.199 120.417 120.200 0.029 0.000 2.153 154 E HA -0.043 4.308 4.350 0.001 0.000 0.194 154 E C 2.313 178.979 176.600 0.111 0.000 0.988 154 E CA 1.397 57.824 56.400 0.045 0.000 0.811 154 E CB -0.775 28.921 29.700 -0.006 0.000 0.746 154 E HN 0.476 nan 8.360 nan 0.000 0.466 155 V N 1.463 121.422 119.914 0.074 0.000 2.358 155 V HA -0.130 3.991 4.120 0.001 0.000 0.246 155 V C 2.784 178.926 176.094 0.079 0.000 1.047 155 V CA 2.324 64.665 62.300 0.068 0.000 1.035 155 V CB -0.959 30.888 31.823 0.040 0.000 0.658 155 V HN 0.777 nan 8.190 nan 0.000 0.452 156 D N -0.971 119.479 120.400 0.083 0.000 2.144 156 D HA -0.260 4.380 4.640 0.001 0.000 0.200 156 D C 1.966 178.322 176.300 0.093 0.000 0.978 156 D CA 1.378 55.421 54.000 0.071 0.000 0.833 156 D CB -0.500 40.337 40.800 0.063 0.000 0.961 156 D HN 0.423 nan 8.370 nan 0.000 0.470 157 F N 0.765 120.713 119.950 -0.004 0.000 2.102 157 F HA -0.100 4.427 4.527 0.000 0.000 0.298 157 F C 2.550 178.347 175.800 -0.005 0.000 1.105 157 F CA 1.633 59.630 58.000 -0.005 0.000 1.239 157 F CB -0.100 38.897 39.000 -0.005 0.000 0.991 157 F HN 0.100 nan 8.300 nan 0.000 0.474 158 V N 0.374 120.403 119.914 0.192 0.000 2.358 158 V HA -0.275 3.845 4.120 0.001 0.000 0.246 158 V C 2.708 178.795 176.094 -0.013 0.000 1.047 158 V CA 1.642 63.992 62.300 0.084 0.000 1.035 158 V CB -1.455 30.440 31.823 0.119 0.000 0.658 158 V HN 0.486 nan 8.190 nan 0.000 0.452 159 A N -0.101 122.718 122.820 -0.000 0.000 1.908 159 A HA -0.220 4.101 4.320 0.001 0.000 0.218 159 A C 1.674 179.223 177.584 -0.058 0.000 1.181 159 A CA 1.669 53.694 52.037 -0.020 0.000 0.627 159 A CB -0.345 18.652 19.000 -0.005 0.000 0.818 159 A HN 0.565 nan 8.150 nan 0.000 0.445 163 N N 1.539 120.209 118.700 -0.051 0.000 2.069 163 N HA -0.167 4.574 4.740 0.001 0.000 0.191 163 N C 1.608 177.090 175.510 -0.046 0.000 1.031 163 N CA 2.215 55.239 53.050 -0.044 0.000 0.852 163 N CB -0.183 38.276 38.487 -0.045 0.000 1.018 163 N HN 0.667 nan 8.380 nan 0.000 0.423 164 E N 0.078 120.240 120.200 -0.063 0.000 2.106 164 E HA -0.127 4.223 4.350 0.001 0.000 0.192 164 E C 1.821 178.393 176.600 -0.047 0.000 0.984 164 E CA 0.450 56.814 56.400 -0.059 0.000 0.806 164 E CB -0.086 29.565 29.700 -0.081 0.000 0.750 164 E HN 0.132 nan 8.360 nan 0.000 0.458 165 L N 1.516 122.712 121.223 -0.046 0.000 2.109 165 L HA -0.125 4.215 4.340 0.001 0.000 0.207 165 L C 1.452 178.310 176.870 -0.021 0.000 1.086 165 L CA 1.741 56.563 54.840 -0.031 0.000 0.760 165 L CB -0.208 41.834 42.059 -0.028 0.000 0.910 165 L HN -0.073 nan 8.230 nan 0.000 0.437 166 D N -0.507 119.880 120.400 -0.021 0.000 2.123 166 D HA -0.187 4.453 4.640 0.001 0.000 0.196 166 D C 2.437 178.729 176.300 -0.012 0.000 0.992 166 D CA 1.750 55.741 54.000 -0.014 0.000 0.833 166 D CB -0.194 40.597 40.800 -0.015 0.000 0.954 166 D HN 0.281 nan 8.370 nan 0.000 0.455 167 I N 0.773 121.332 120.570 -0.017 0.000 2.179 167 I HA -0.189 3.982 4.170 0.001 0.000 0.242 167 I C 2.603 178.713 176.117 -0.011 0.000 1.088 167 I CA 0.571 61.862 61.300 -0.014 0.000 1.357 167 I CB -0.847 37.141 38.000 -0.019 0.000 1.051 167 I HN 0.157 nan 8.210 nan 0.000 0.409 168 I N 0.611 121.173 120.570 -0.014 0.000 2.226 168 I HA -0.216 3.955 4.170 0.001 0.000 0.245 168 I C 3.055 179.171 176.117 -0.002 0.000 1.100 168 I CA 1.881 63.175 61.300 -0.011 0.000 1.374 168 I CB -0.949 37.040 38.000 -0.018 0.000 1.057 168 I HN 0.480 nan 8.210 nan 0.000 0.413 169 E N 1.209 121.409 120.200 -0.001 0.000 2.110 169 E HA -0.245 4.106 4.350 0.001 0.000 0.193 169 E C 2.158 178.766 176.600 0.014 0.000 0.988 169 E CA 1.652 58.057 56.400 0.009 0.000 0.804 169 E CB -1.173 28.531 29.700 0.006 0.000 0.745 169 E HN 0.682 nan 8.360 nan 0.000 0.458 170 E N 1.553 121.757 120.200 0.007 0.000 2.051 170 E HA -0.228 4.122 4.350 0.001 0.000 0.192 170 E C 2.017 178.625 176.600 0.014 0.000 0.991 170 E CA 1.405 57.810 56.400 0.008 0.000 0.799 170 E CB -0.739 28.962 29.700 0.002 0.000 0.748 170 E HN 0.605 nan 8.360 nan 0.000 0.449 171 D N 0.250 120.658 120.400 0.014 0.000 2.097 171 D HA -0.139 4.501 4.640 0.001 0.000 0.195 171 D C 2.483 178.810 176.300 0.045 0.000 0.989 171 D CA 2.836 56.849 54.000 0.021 0.000 0.827 171 D CB -0.744 40.064 40.800 0.013 0.000 0.966 171 D HN 0.619 nan 8.370 nan 0.000 0.456 172 T N -1.330 113.256 114.554 0.054 0.000 2.788 172 T HA -0.138 4.212 4.350 0.001 0.000 0.268 172 T C 1.787 176.566 174.700 0.131 0.000 1.044 172 T CA 1.679 63.849 62.100 0.116 0.000 1.139 172 T CB -0.748 68.168 68.868 0.080 0.000 0.867 172 T HN -0.035 nan 8.240 nan 0.000 0.454 173 D N 0.894 121.336 120.400 0.071 0.000 2.117 173 D HA -0.103 4.537 4.640 0.001 0.000 0.197 173 D C 2.159 178.471 176.300 0.020 0.000 0.987 173 D CA 1.119 55.147 54.000 0.045 0.000 0.829 173 D CB -0.885 39.930 40.800 0.026 0.000 0.961 173 D HN 0.719 nan 8.370 nan 0.000 0.460 174 D N -0.641 119.770 120.400 0.019 0.000 2.117 174 D HA -0.045 4.596 4.640 0.001 0.000 0.198 174 D C 2.435 178.732 176.300 -0.006 0.000 0.982 174 D CA 0.702 54.704 54.000 0.004 0.000 0.828 174 D CB -0.340 40.464 40.800 0.006 0.000 0.967 174 D HN 0.338 nan 8.370 nan 0.000 0.464 175 L N -0.059 121.175 121.223 0.018 0.000 2.083 175 L HA -0.101 4.239 4.340 0.001 0.000 0.209 175 L C 2.975 179.761 176.870 -0.140 0.000 1.083 175 L CA 1.380 56.220 54.840 -0.000 0.000 0.752 175 L CB -0.503 41.622 42.059 0.110 0.000 0.899 175 L HN 0.254 nan 8.230 nan 0.000 0.433 176 Q N 0.313 120.006 119.800 -0.178 0.000 2.119 176 Q HA -0.196 4.144 4.340 0.001 0.000 0.201 176 Q C 2.338 178.211 176.000 -0.211 0.000 0.972 176 Q CA 1.459 57.027 55.803 -0.392 0.000 0.847 176 Q CB 0.027 28.648 28.738 -0.194 0.000 0.903 176 Q HN 0.518 nan 8.270 nan 0.000 0.433 177 I N 0.011 120.518 120.570 -0.105 0.000 2.179 177 I HA -0.333 3.837 4.170 0.001 0.000 0.242 177 I C 2.591 178.675 176.117 -0.054 0.000 1.088 177 I CA 1.192 62.453 61.300 -0.065 0.000 1.357 177 I CB -0.316 37.660 38.000 -0.041 0.000 1.051 177 I HN 0.140 nan 8.210 nan 0.000 0.409 178 Q N 0.085 119.853 119.800 -0.053 0.000 2.084 178 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 178 Q C 2.178 178.154 176.000 -0.039 0.000 0.978 178 Q CA 1.415 57.198 55.803 -0.033 0.000 0.844 178 Q CB -0.900 27.823 28.738 -0.025 0.000 0.898 178 Q HN 0.491 nan 8.270 nan 0.000 0.426 179 L N 0.480 121.648 121.223 -0.092 0.000 2.056 179 L HA -0.068 4.273 4.340 0.001 0.000 0.207 179 L C 2.347 179.182 176.870 -0.059 0.000 1.078 179 L CA 1.892 56.674 54.840 -0.097 0.000 0.749 179 L CB -0.384 41.547 42.059 -0.214 0.000 0.901 179 L HN 0.153 nan 8.230 nan 0.000 0.433 180 R N -1.116 119.361 120.500 -0.038 0.000 2.115 180 R HA -0.135 4.206 4.340 0.001 0.000 0.230 180 R C 2.380 178.759 176.300 0.133 0.000 1.111 180 R CA 1.274 57.427 56.100 0.087 0.000 0.976 180 R CB -0.369 30.000 30.300 0.116 0.000 0.870 180 R HN 0.357 nan 8.270 nan 0.000 0.445 181 R N 1.238 121.782 120.500 0.074 0.000 2.081 181 R HA -0.174 4.166 4.340 0.001 0.000 0.235 181 R C 1.931 178.315 176.300 0.141 0.000 1.131 181 R CA 1.703 57.872 56.100 0.114 0.000 0.960 181 R CB -0.027 30.307 30.300 0.056 0.000 0.856 181 R HN 0.278 nan 8.270 nan 0.000 0.436 182 Q N 0.152 119.993 119.800 0.069 0.000 2.079 182 Q HA -0.151 4.190 4.340 0.001 0.000 0.200 182 Q C 2.118 178.139 176.000 0.034 0.000 0.974 182 Q CA 1.294 57.122 55.803 0.042 0.000 0.840 182 Q CB -0.087 28.657 28.738 0.009 0.000 0.898 182 Q HN 0.258 nan 8.270 nan 0.000 0.430 183 L N 0.051 121.283 121.223 0.016 0.000 2.056 183 L HA -0.135 4.206 4.340 0.001 0.000 0.207 183 L C 1.956 178.883 176.870 0.096 0.000 1.078 183 L CA 1.544 56.358 54.840 -0.044 0.000 0.749 183 L CB -0.735 41.158 42.059 -0.276 0.000 0.901 183 L HN 0.152 nan 8.230 nan 0.000 0.433 184 F N 0.835 120.828 119.950 0.072 0.000 2.091 184 F HA -0.257 4.270 4.527 0.001 0.000 0.299 184 F C 2.302 178.132 175.800 0.049 0.000 1.103 184 F CA 1.649 59.713 58.000 0.107 0.000 1.228 184 F CB -0.810 38.244 39.000 0.091 0.000 0.984 184 F HN 0.174 nan 8.300 nan 0.000 0.477 185 A N -0.861 121.947 122.820 -0.021 0.000 2.067 185 A HA -0.029 4.292 4.320 0.001 0.000 0.219 185 A C 2.088 179.603 177.584 -0.115 0.000 1.158 185 A CA 1.568 53.531 52.037 -0.124 0.000 0.661 185 A CB -0.978 18.006 19.000 -0.027 0.000 0.801 185 A HN 0.260 nan 8.150 nan 0.000 0.452 186 L N -0.680 120.500 121.223 -0.071 0.000 2.585 186 L HA 0.088 4.429 4.340 0.001 0.000 0.226 186 L C 2.016 178.849 176.870 -0.062 0.000 1.113 186 L CA 0.832 55.636 54.840 -0.061 0.000 0.876 186 L CB -1.460 40.572 42.059 -0.045 0.000 1.072 186 L HN 0.670 nan 8.230 nan 0.000 0.468 187 E N 0.725 120.882 120.200 -0.070 0.000 2.130 187 E HA -0.249 4.102 4.350 0.001 0.000 0.196 187 E C 2.274 178.849 176.600 -0.043 0.000 0.998 187 E CA 1.692 58.074 56.400 -0.031 0.000 0.806 187 E CB -0.204 29.495 29.700 -0.001 0.000 0.738 187 E HN 0.759 nan 8.360 nan 0.000 0.459 188 S N 0.596 116.248 115.700 -0.079 0.000 2.474 188 S HA -0.125 4.346 4.470 0.001 0.000 0.235 188 S C 1.487 176.063 174.600 -0.040 0.000 0.997 188 S CA 0.866 59.029 58.200 -0.061 0.000 0.949 188 S CB -0.059 63.094 63.200 -0.079 0.000 0.766 188 S HN 0.243 nan 8.310 nan 0.000 0.517 189 E N 0.242 120.419 120.200 -0.037 0.000 2.481 189 E HA 0.368 4.718 4.350 0.001 0.000 0.198 189 E C -0.123 176.466 176.600 -0.018 0.000 1.027 189 E CA -0.107 56.277 56.400 -0.026 0.000 0.900 189 E CB 0.320 30.003 29.700 -0.028 0.000 0.993 189 E HN 0.517 nan 8.360 nan 0.000 0.482 190 L N 0.501 121.715 121.223 -0.014 0.000 2.303 190 L HA 0.336 4.677 4.340 0.001 0.000 0.266 190 L C 0.192 177.064 176.870 0.004 0.000 1.011 190 L CA -1.200 53.637 54.840 -0.005 0.000 0.818 190 L CB 1.148 43.203 42.059 -0.007 0.000 1.326 190 L HN -0.003 nan 8.230 nan 0.000 0.435 191 N N 1.954 120.658 118.700 0.007 0.000 2.497 191 N HA 0.081 4.822 4.740 0.001 0.000 0.268 191 N C -1.882 173.645 175.510 0.029 0.000 1.171 191 N CA -1.172 51.886 53.050 0.013 0.000 0.948 191 N CB 1.716 40.207 38.487 0.007 0.000 1.069 191 N HN 0.327 nan 8.380 nan 0.000 0.460 192 P HA -0.136 nan 4.420 nan 0.000 0.216 192 P C 1.464 178.806 177.300 0.071 0.000 1.150 192 P CA 0.941 64.073 63.100 0.054 0.000 0.837 192 P CB 0.272 31.999 31.700 0.045 0.000 0.786 193 V N 0.939 120.888 119.914 0.058 0.000 2.427 193 V HA -0.184 3.937 4.120 0.001 0.000 0.248 193 V C 2.152 178.307 176.094 0.101 0.000 1.051 193 V CA 2.142 64.485 62.300 0.072 0.000 1.048 193 V CB -1.327 30.521 31.823 0.041 0.000 0.666 193 V HN 0.051 nan 8.190 nan 0.000 0.456 194 D N 0.110 120.553 120.400 0.073 0.000 2.144 194 D HA -0.066 4.574 4.640 0.001 0.000 0.199 194 D C 1.217 177.584 176.300 0.111 0.000 0.984 194 D CA 0.685 54.741 54.000 0.092 0.000 0.834 194 D CB -0.402 40.425 40.800 0.044 0.000 0.955 194 D HN 0.292 nan 8.370 nan 0.000 0.465 198 L N -0.096 121.096 121.223 -0.052 0.000 2.027 198 L HA -0.190 4.151 4.340 0.001 0.000 0.206 198 L C 1.957 178.649 176.870 -0.297 0.000 1.074 198 L CA 1.840 56.551 54.840 -0.214 0.000 0.745 198 L CB -0.731 41.185 42.059 -0.237 0.000 0.898 198 L HN 0.220 nan 8.230 nan 0.000 0.433 199 Y N 0.109 120.315 120.300 -0.155 0.000 2.181 199 Y HA -0.238 4.313 4.550 0.001 0.000 0.288 199 Y C 2.691 178.403 175.900 -0.312 0.000 1.146 199 Y CA 1.145 59.142 58.100 -0.172 0.000 1.164 199 Y CB -0.337 38.054 38.460 -0.115 0.000 0.982 199 Y HN -0.012 nan 8.280 nan 0.000 0.515 200 K N -0.312 119.876 120.400 -0.354 0.000 2.063 200 K HA -0.137 4.184 4.320 0.001 0.000 0.208 200 K C 2.016 177.932 176.600 -1.140 0.000 1.048 200 K CA 1.769 57.545 56.287 -0.851 0.000 0.928 200 K CB -0.735 31.096 32.500 -1.115 0.000 0.713 200 K HN 0.310 nan 8.250 nan 0.000 0.442 201 T N 1.866 115.903 114.554 -0.861 0.000 2.708 201 T HA -0.077 4.274 4.350 0.001 0.000 0.266 201 T C 2.034 176.771 174.700 0.061 0.000 1.037 201 T CA 1.142 63.051 62.100 -0.319 0.000 1.146 201 T CB -0.158 68.598 68.868 -0.186 0.000 0.865 201 T HN 0.154 nan 8.240 nan 0.000 0.435 202 I N 0.932 121.533 120.570 0.051 0.000 2.208 202 I HA -0.188 3.983 4.170 0.001 0.000 0.245 202 I C 2.750 178.991 176.117 0.206 0.000 1.097 202 I CA 1.421 62.851 61.300 0.217 0.000 1.363 202 I CB -0.359 37.672 38.000 0.052 0.000 1.051 202 I HN 0.360 nan 8.210 nan 0.000 0.413 203 E N 0.646 120.862 120.200 0.028 0.000 2.047 203 E HA -0.231 4.120 4.350 0.001 0.000 0.191 203 E C 2.202 178.897 176.600 0.159 0.000 0.987 203 E CA 1.376 57.798 56.400 0.037 0.000 0.799 203 E CB -0.084 29.556 29.700 -0.100 0.000 0.752 203 E HN 0.429 nan 8.360 nan 0.000 0.449 204 W N 0.608 121.958 121.300 0.085 0.000 2.358 204 W HA -0.138 4.522 4.660 0.001 0.000 0.303 204 W C 2.290 178.848 176.519 0.066 0.000 1.208 204 W CA 0.440 57.827 57.345 0.070 0.000 1.274 204 W CB -1.124 28.376 29.460 0.066 0.000 1.138 204 W HN 0.056 nan 8.180 nan 0.000 0.515 205 V N 0.851 120.956 119.914 0.318 0.000 2.287 205 V HA -0.230 3.890 4.120 0.001 0.000 0.248 205 V C 2.598 178.689 176.094 -0.005 0.000 1.053 205 V CA 2.290 64.655 62.300 0.108 0.000 1.027 205 V CB -1.565 30.252 31.823 -0.010 0.000 0.646 205 V HN 0.254 nan 8.190 nan 0.000 0.447 206 G N -0.025 108.833 108.800 0.098 0.000 2.442 206 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 206 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 206 G C 1.618 176.561 174.900 0.072 0.000 1.141 206 G CA 0.989 46.146 45.100 0.096 0.000 0.763 206 G HN 0.606 nan 8.290 nan 0.000 0.554 207 G N 0.843 109.713 108.800 0.116 0.000 2.450 207 G HA2 -0.160 3.801 3.960 0.001 0.000 0.220 207 G HA3 -0.160 3.801 3.960 0.001 0.000 0.220 207 G C 1.782 176.719 174.900 0.062 0.000 1.130 207 G CA 0.753 45.916 45.100 0.105 0.000 0.760 207 G HN 0.448 nan 8.290 nan 0.000 0.557 208 L N 0.582 121.830 121.223 0.043 0.000 2.012 208 L HA -0.130 4.211 4.340 0.001 0.000 0.210 208 L C 3.406 180.280 176.870 0.006 0.000 1.073 208 L CA 1.239 56.088 54.840 0.015 0.000 0.748 208 L CB -0.404 41.648 42.059 -0.010 0.000 0.891 208 L HN 0.310 nan 8.230 nan 0.000 0.431 209 A N -0.431 122.382 122.820 -0.012 0.000 1.930 209 A HA -0.213 4.108 4.320 0.001 0.000 0.217 209 A C 1.920 179.512 177.584 0.013 0.000 1.175 209 A CA 1.836 53.867 52.037 -0.009 0.000 0.627 209 A CB -0.475 18.508 19.000 -0.028 0.000 0.815 209 A HN 0.361 nan 8.150 nan 0.000 0.443 210 D N 0.159 120.575 120.400 0.026 0.000 2.144 210 D HA -0.111 4.530 4.640 0.001 0.000 0.199 210 D C 1.902 178.221 176.300 0.032 0.000 0.984 210 D CA 1.034 55.053 54.000 0.033 0.000 0.834 210 D CB -0.300 40.527 40.800 0.045 0.000 0.955 210 D HN 0.469 nan 8.370 nan 0.000 0.465 211 L N 0.498 121.741 121.223 0.034 0.000 2.109 211 L HA -0.063 4.277 4.340 0.001 0.000 0.207 211 L C 2.498 179.388 176.870 0.034 0.000 1.086 211 L CA 0.869 55.730 54.840 0.034 0.000 0.760 211 L CB -0.344 41.736 42.059 0.034 0.000 0.910 211 L HN -0.039 nan 8.230 nan 0.000 0.437 212 A N -0.060 122.778 122.820 0.030 0.000 1.930 212 A HA -0.245 4.076 4.320 0.001 0.000 0.217 212 A C 2.277 179.876 177.584 0.026 0.000 1.175 212 A CA 1.707 53.763 52.037 0.031 0.000 0.627 212 A CB -0.461 18.555 19.000 0.027 0.000 0.815 212 A HN 0.486 nan 8.150 nan 0.000 0.443 213 E N -0.048 120.165 120.200 0.021 0.000 2.110 213 E HA -0.215 4.135 4.350 0.001 0.000 0.193 213 E C 2.124 178.739 176.600 0.025 0.000 0.988 213 E CA 1.036 57.447 56.400 0.019 0.000 0.804 213 E CB -0.133 29.577 29.700 0.017 0.000 0.745 213 E HN 0.597 nan 8.360 nan 0.000 0.458 214 R N 0.059 120.576 120.500 0.028 0.000 2.148 214 R HA -0.078 4.262 4.340 0.001 0.000 0.227 214 R C 2.418 178.739 176.300 0.034 0.000 1.103 214 R CA 1.063 57.181 56.100 0.030 0.000 0.983 214 R CB -0.103 30.216 30.300 0.030 0.000 0.874 214 R HN 0.144 nan 8.270 nan 0.000 0.451 215 V N 0.244 120.181 119.914 0.038 0.000 2.307 215 V HA -0.161 3.960 4.120 0.001 0.000 0.245 215 V C 2.453 178.576 176.094 0.048 0.000 1.045 215 V CA 2.156 64.483 62.300 0.045 0.000 1.024 215 V CB -0.937 30.917 31.823 0.051 0.000 0.651 215 V HN 0.497 nan 8.190 nan 0.000 0.449 216 G N -0.443 108.383 108.800 0.043 0.000 2.440 216 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 216 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 216 G C 1.828 176.760 174.900 0.054 0.000 1.154 216 G CA 1.274 46.404 45.100 0.050 0.000 0.767 216 G HN 0.521 nan 8.290 nan 0.000 0.552 217 S N 0.412 116.136 115.700 0.040 0.000 2.368 217 S HA -0.125 4.345 4.470 0.001 0.000 0.225 217 S C 2.335 176.958 174.600 0.038 0.000 1.030 217 S CA 1.442 59.664 58.200 0.037 0.000 0.999 217 S CB -0.217 63.000 63.200 0.029 0.000 0.844 217 S HN 0.385 nan 8.310 nan 0.000 0.459 218 R N 1.759 122.281 120.500 0.037 0.000 2.096 218 R HA 0.084 4.424 4.340 0.001 0.000 0.235 218 R C 1.959 178.282 176.300 0.037 0.000 1.127 218 R CA 1.321 57.441 56.100 0.033 0.000 0.968 218 R CB -0.995 29.322 30.300 0.030 0.000 0.861 218 R HN 0.421 nan 8.270 nan 0.000 0.440 219 L N 0.170 121.425 121.223 0.054 0.000 2.083 219 L HA -0.106 4.235 4.340 0.001 0.000 0.209 219 L C 2.529 179.439 176.870 0.066 0.000 1.083 219 L CA 1.884 56.763 54.840 0.064 0.000 0.752 219 L CB -0.573 41.556 42.059 0.115 0.000 0.899 219 L HN 0.416 nan 8.230 nan 0.000 0.433 220 E N 0.428 120.674 120.200 0.077 0.000 2.106 220 E HA -0.124 4.226 4.350 0.001 0.000 0.192 220 E C 1.221 177.846 176.600 0.043 0.000 0.984 220 E CA 0.279 56.723 56.400 0.073 0.000 0.806 220 E CB 0.166 29.907 29.700 0.068 0.000 0.750 220 E HN 0.334 nan 8.360 nan 0.000 0.458 224 A N 0.469 123.292 122.820 0.006 0.000 2.119 224 A HA 0.001 4.322 4.320 0.001 0.000 0.217 224 A C 1.981 179.567 177.584 0.003 0.000 1.153 224 A CA 0.924 52.966 52.037 0.008 0.000 0.692 224 A CB -0.347 18.661 19.000 0.013 0.000 0.799 224 A HN 0.345 nan 8.150 nan 0.000 0.458 225 R N -1.339 119.161 120.500 -0.001 0.000 2.307 225 R HA 0.357 4.698 4.340 0.001 0.000 0.199 225 R C 0.569 176.867 176.300 -0.004 0.000 1.000 225 R CA 0.731 56.830 56.100 -0.002 0.000 1.023 225 R CB -0.706 29.593 30.300 -0.001 0.000 0.908 225 R HN 0.763 nan 8.270 nan 0.000 0.473 226 V N 0.000 119.909 119.914 -0.008 0.000 2.409 226 V HA 0.000 4.121 4.120 0.001 0.000 0.244 226 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 226 V CB 0.000 nan 31.823 nan 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556