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 3ghg_1_G DATA FIRST_RESID 27 DATA SEQUENCE ACKDSDWPFC SDEDWNYKCP SGCRMKGLID EVNQDFTNRI NKLKNSLFEY DATA SEQUENCE QKNNKDSHSL TTNIMEILRG DFSSANNRDN TYNRVSEDLR SRIEVLKRKV DATA SEQUENCE IEKVQHIQLL QKNVRAQLVD MKRLEVDIDI KIRSCRGSCS RALAREVDLK DATA SEQUENCE DYEDQQKQLE QVIAKDLLPS RDRQ 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.625 177.584 0.068 0.000 1.274 27 A CA 0.000 52.065 52.037 0.046 0.000 0.836 27 A CB 0.000 19.022 19.000 0.037 0.000 0.831 28 C N 1.373 120.729 119.300 0.094 0.000 2.525 28 C HA 0.386 4.846 4.460 -0.000 0.000 0.313 28 C C 1.384 176.477 174.990 0.172 0.000 1.311 28 C CA 0.044 59.161 59.018 0.164 0.000 1.725 28 C CB -1.064 26.815 27.740 0.231 0.000 1.926 28 C HN 0.795 nan 8.230 nan 0.000 0.595 29 K N 1.185 121.648 120.400 0.104 0.000 2.305 29 K HA 0.002 4.322 4.320 -0.000 0.000 0.199 29 K C 0.285 176.944 176.600 0.098 0.000 1.047 29 K CA 0.466 56.801 56.287 0.080 0.000 0.976 29 K CB -0.057 32.473 32.500 0.049 0.000 0.765 29 K HN 0.600 nan 8.250 nan 0.000 0.474 30 D N 0.225 120.687 120.400 0.103 0.000 2.368 30 D HA -0.004 4.636 4.640 -0.000 0.000 0.240 30 D C -0.577 175.802 176.300 0.132 0.000 1.169 30 D CA 0.272 54.330 54.000 0.097 0.000 0.906 30 D CB 0.992 41.835 40.800 0.070 0.000 1.187 30 D HN -0.139 nan 8.370 nan 0.000 0.435 31 S N 2.091 117.862 115.700 0.119 0.000 3.442 31 S HA -0.031 4.439 4.470 -0.000 0.000 0.237 31 S C -0.323 174.324 174.600 0.079 0.000 0.992 31 S CA 0.012 58.291 58.200 0.131 0.000 1.381 31 S CB -0.371 62.919 63.200 0.151 0.000 1.566 31 S HN 0.356 nan 8.310 nan 0.000 0.559 32 D N 0.314 120.776 120.400 0.104 0.000 2.402 32 D HA 0.155 4.795 4.640 -0.000 0.000 0.216 32 D C -0.275 175.819 176.300 -0.343 0.000 1.128 32 D CA 0.105 54.053 54.000 -0.087 0.000 0.833 32 D CB 0.357 41.099 40.800 -0.096 0.000 0.971 32 D HN 0.501 nan 8.370 nan 0.000 0.503 33 W N 0.946 122.142 121.300 -0.173 0.000 2.936 33 W HA 0.360 5.020 4.660 -0.000 0.000 0.338 33 W C -1.958 174.245 176.519 -0.527 0.000 1.121 33 W CA -1.478 55.718 57.345 -0.250 0.000 1.209 33 W CB 0.478 29.823 29.460 -0.191 0.000 1.420 33 W HN -0.264 nan 8.180 nan 0.000 0.516 34 P HA 0.331 nan 4.420 nan 0.000 0.306 34 P C -1.324 175.503 177.300 -0.789 0.000 1.301 34 P CA -0.001 62.821 63.100 -0.465 0.000 0.744 34 P CB 0.451 32.100 31.700 -0.084 0.000 1.400 35 F N -2.133 117.891 119.950 0.122 0.000 2.561 35 F HA 0.329 4.856 4.527 -0.000 0.000 0.313 35 F C -0.325 175.531 175.800 0.092 0.000 1.126 35 F CA -0.747 57.313 58.000 0.100 0.000 0.918 35 F CB 0.637 39.681 39.000 0.073 0.000 1.199 35 F HN 0.150 nan 8.300 nan 0.000 0.444 36 C N 1.470 120.918 119.300 0.246 0.000 2.539 36 C HA 0.619 5.078 4.460 -0.000 0.000 0.392 36 C C 1.128 176.209 174.990 0.152 0.000 1.269 36 C CA -0.512 58.615 59.018 0.182 0.000 2.250 36 C CB 0.535 28.380 27.740 0.175 0.000 2.584 36 C HN 1.009 nan 8.230 nan 0.000 0.589 37 S N 1.380 117.158 115.700 0.129 0.000 2.397 37 S HA 0.272 4.742 4.470 -0.000 0.000 0.261 37 S C 0.775 175.418 174.600 0.071 0.000 1.151 37 S CA 0.561 58.815 58.200 0.090 0.000 1.022 37 S CB -0.027 63.225 63.200 0.087 0.000 1.187 37 S HN 0.808 nan 8.310 nan 0.000 0.473 38 D N 0.409 120.839 120.400 0.050 0.000 2.202 38 D HA -0.066 4.573 4.640 -0.000 0.000 0.214 38 D C 1.730 178.070 176.300 0.068 0.000 0.967 38 D CA 0.816 54.833 54.000 0.028 0.000 0.871 38 D CB -0.591 40.206 40.800 -0.004 0.000 1.020 38 D HN 0.657 nan 8.370 nan 0.000 0.474 39 E N 0.919 121.160 120.200 0.068 0.000 2.409 39 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 39 E C 0.769 177.401 176.600 0.053 0.000 1.024 39 E CA 0.732 57.162 56.400 0.050 0.000 0.861 39 E CB -0.325 29.443 29.700 0.114 0.000 0.788 39 E HN 0.408 nan 8.360 nan 0.000 0.521 40 D N 0.641 121.121 120.400 0.134 0.000 2.144 40 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 40 D C 0.236 176.607 176.300 0.119 0.000 0.984 40 D CA 0.670 54.775 54.000 0.174 0.000 0.834 40 D CB -0.202 40.705 40.800 0.178 0.000 0.955 40 D HN 0.189 nan 8.370 nan 0.000 0.465 41 W N 1.851 123.094 121.300 -0.096 0.000 2.170 41 W HA -0.053 4.607 4.660 -0.000 0.000 0.342 41 W C 1.312 177.676 176.519 -0.259 0.000 1.294 41 W CA 0.607 57.879 57.345 -0.123 0.000 1.246 41 W CB 0.363 29.767 29.460 -0.093 0.000 1.156 41 W HN 0.066 nan 8.180 nan 0.000 0.572 42 N N 0.729 119.122 118.700 -0.510 0.000 1.675 42 N HA -0.372 4.368 4.740 -0.000 0.000 0.210 42 N C 1.057 176.418 175.510 -0.248 0.000 1.267 42 N CA 2.606 55.380 53.050 -0.459 0.000 4.051 42 N CB -1.715 36.535 38.487 -0.394 0.000 0.680 42 N HN 0.702 nan 8.380 nan 0.000 0.289 43 Y N 0.875 121.130 120.300 -0.076 0.000 2.200 43 Y HA 0.059 4.609 4.550 -0.000 0.000 0.290 43 Y C 0.958 176.818 175.900 -0.066 0.000 1.137 43 Y CA 0.669 58.740 58.100 -0.049 0.000 1.163 43 Y CB 0.067 38.526 38.460 -0.002 0.000 0.988 43 Y HN -0.038 nan 8.280 nan 0.000 0.518 44 K N -0.073 120.356 120.400 0.049 0.000 2.206 44 K HA 0.419 4.739 4.320 -0.000 0.000 0.264 44 K C -1.254 175.242 176.600 -0.172 0.000 0.967 44 K CA -0.134 56.143 56.287 -0.018 0.000 0.844 44 K CB 1.672 34.200 32.500 0.046 0.000 1.099 44 K HN 0.005 nan 8.250 nan 0.000 0.441 45 C N 2.426 121.622 119.300 -0.174 0.000 3.171 45 C HA 0.650 5.110 4.460 -0.000 0.000 0.308 45 C C -2.244 172.655 174.990 -0.152 0.000 1.334 45 C CA -1.203 57.658 59.018 -0.261 0.000 1.473 45 C CB 1.482 29.046 27.740 -0.292 0.000 1.866 45 C HN 0.803 nan 8.230 nan 0.000 0.465 46 P HA 0.442 nan 4.420 nan 0.000 0.284 46 P C -0.762 176.497 177.300 -0.068 0.000 1.258 46 P CA -0.007 63.050 63.100 -0.072 0.000 0.824 46 P CB 1.080 32.768 31.700 -0.019 0.000 1.038 47 S N -0.505 115.159 115.700 -0.060 0.000 2.592 47 S HA 0.328 4.798 4.470 -0.000 0.000 0.271 47 S C 1.478 176.057 174.600 -0.034 0.000 1.326 47 S CA -0.056 58.114 58.200 -0.050 0.000 1.024 47 S CB 0.914 64.082 63.200 -0.053 0.000 0.921 47 S HN 0.634 nan 8.310 nan 0.000 0.527 48 G N 0.122 108.905 108.800 -0.029 0.000 2.443 48 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.219 48 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.219 48 G C 1.259 176.151 174.900 -0.012 0.000 1.131 48 G CA 0.771 45.860 45.100 -0.019 0.000 0.775 48 G HN 0.833 nan 8.290 nan 0.000 0.547 49 C N -0.377 118.914 119.300 -0.014 0.000 2.432 49 C HA 0.058 4.518 4.460 -0.000 0.000 0.277 49 C C 2.770 177.756 174.990 -0.007 0.000 1.249 49 C CA 0.876 59.888 59.018 -0.010 0.000 1.725 49 C CB -0.741 26.991 27.740 -0.012 0.000 2.028 49 C HN 0.506 nan 8.230 nan 0.000 0.477 50 R N 0.014 120.507 120.500 -0.011 0.000 2.090 50 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 50 R C 2.258 178.560 176.300 0.004 0.000 1.110 50 R CA 1.210 57.307 56.100 -0.006 0.000 0.973 50 R CB -0.182 30.109 30.300 -0.015 0.000 0.869 50 R HN 0.368 nan 8.270 nan 0.000 0.440 51 M N 0.729 120.330 119.600 0.002 0.000 2.064 51 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 51 M C 2.155 178.464 176.300 0.014 0.000 1.073 51 M CA 1.541 56.847 55.300 0.011 0.000 1.124 51 M CB -0.913 31.689 32.600 0.005 0.000 1.326 51 M HN -0.087 nan 8.290 nan 0.000 0.410 52 K N 0.412 120.817 120.400 0.008 0.000 2.077 52 K HA -0.151 4.168 4.320 -0.000 0.000 0.213 52 K C 1.857 178.466 176.600 0.016 0.000 1.051 52 K CA 2.135 58.428 56.287 0.010 0.000 0.929 52 K CB -1.150 31.354 32.500 0.005 0.000 0.715 52 K HN 0.425 nan 8.250 nan 0.000 0.451 53 G N -0.142 108.665 108.800 0.013 0.000 2.479 53 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 53 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 53 G C 1.353 176.266 174.900 0.022 0.000 1.115 53 G CA 1.002 46.111 45.100 0.015 0.000 0.757 53 G HN 0.325 nan 8.290 nan 0.000 0.560 54 L N -0.446 120.793 121.223 0.027 0.000 2.354 54 L HA 0.287 4.627 4.340 -0.000 0.000 0.212 54 L C 2.571 179.472 176.870 0.051 0.000 1.091 54 L CA 0.005 54.867 54.840 0.037 0.000 0.828 54 L CB -0.062 42.020 42.059 0.039 0.000 0.973 54 L HN 0.140 nan 8.230 nan 0.000 0.461 55 I N 0.243 120.840 120.570 0.045 0.000 2.315 55 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 55 I C 1.718 177.872 176.117 0.062 0.000 1.117 55 I CA 1.154 62.484 61.300 0.051 0.000 1.404 55 I CB -0.199 37.821 38.000 0.033 0.000 1.071 55 I HN 0.238 nan 8.210 nan 0.000 0.419 56 D N 0.320 120.750 120.400 0.049 0.000 2.194 56 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 56 D C 1.958 178.292 176.300 0.056 0.000 0.964 56 D CA 0.705 54.735 54.000 0.049 0.000 0.846 56 D CB -0.156 40.663 40.800 0.032 0.000 0.962 56 D HN 0.338 nan 8.370 nan 0.000 0.490 57 E N 0.552 120.781 120.200 0.049 0.000 2.085 57 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 57 E C 1.961 178.598 176.600 0.061 0.000 0.994 57 E CA 0.669 57.092 56.400 0.038 0.000 0.801 57 E CB 0.118 29.834 29.700 0.028 0.000 0.743 57 E HN -0.044 nan 8.360 nan 0.000 0.453 58 V N 1.975 121.962 119.914 0.122 0.000 2.214 58 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 58 V C 2.023 178.341 176.094 0.373 0.000 1.051 58 V CA 2.226 64.693 62.300 0.279 0.000 1.003 58 V CB -0.568 31.442 31.823 0.311 0.000 0.635 58 V HN 0.402 nan 8.190 nan 0.000 0.447 59 N N -0.435 118.422 118.700 0.262 0.000 2.272 59 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 59 N C 1.831 177.447 175.510 0.176 0.000 1.014 59 N CA 1.125 54.316 53.050 0.236 0.000 0.870 59 N CB -0.350 38.205 38.487 0.113 0.000 0.975 59 N HN 0.504 nan 8.380 nan 0.000 0.433 60 Q N 1.420 121.281 119.800 0.103 0.000 2.046 60 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 60 Q C 0.752 176.757 176.000 0.008 0.000 0.975 60 Q CA 1.382 57.213 55.803 0.047 0.000 0.836 60 Q CB -0.103 28.648 28.738 0.021 0.000 0.896 60 Q HN 0.239 nan 8.270 nan 0.000 0.428 61 D N -0.389 119.975 120.400 -0.061 0.000 2.104 61 D HA -0.153 4.486 4.640 -0.000 0.000 0.194 61 D C 1.724 177.856 176.300 -0.281 0.000 0.994 61 D CA 1.197 55.049 54.000 -0.247 0.000 0.830 61 D CB -0.436 40.077 40.800 -0.478 0.000 0.959 61 D HN 0.276 nan 8.370 nan 0.000 0.452 62 F N 0.476 120.428 119.950 0.005 0.000 2.367 62 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 62 F C 2.585 178.389 175.800 0.006 0.000 1.094 62 F CA 1.103 59.106 58.000 0.004 0.000 1.409 62 F CB -0.784 38.218 39.000 0.004 0.000 1.064 62 F HN -0.023 nan 8.300 nan 0.000 0.528 63 T N -1.510 113.139 114.554 0.159 0.000 2.896 63 T HA -0.139 4.211 4.350 -0.000 0.000 0.263 63 T C 1.678 176.411 174.700 0.054 0.000 1.050 63 T CA 1.258 63.416 62.100 0.096 0.000 1.140 63 T CB -0.748 68.167 68.868 0.077 0.000 0.877 63 T HN 0.307 nan 8.240 nan 0.000 0.457 64 N N 1.510 120.227 118.700 0.028 0.000 2.300 64 N HA -0.042 4.698 4.740 -0.000 0.000 0.179 64 N C 1.944 177.456 175.510 0.003 0.000 1.016 64 N CA 0.879 53.935 53.050 0.010 0.000 0.876 64 N CB -0.571 37.911 38.487 -0.007 0.000 0.979 64 N HN 0.455 nan 8.380 nan 0.000 0.432 65 R N -0.411 120.083 120.500 -0.009 0.000 2.092 65 R HA 0.107 4.447 4.340 -0.000 0.000 0.231 65 R C 1.740 178.054 176.300 0.023 0.000 1.119 65 R CA 0.750 56.843 56.100 -0.012 0.000 0.970 65 R CB -0.289 29.977 30.300 -0.057 0.000 0.864 65 R HN 0.254 nan 8.270 nan 0.000 0.440 66 I N 1.402 122.003 120.570 0.051 0.000 2.353 66 I HA -0.207 3.962 4.170 -0.000 0.000 0.248 66 I C 1.428 177.570 176.117 0.041 0.000 1.119 66 I CA 1.207 62.538 61.300 0.053 0.000 1.417 66 I CB -0.202 37.841 38.000 0.071 0.000 1.078 66 I HN 0.186 nan 8.210 nan 0.000 0.421 67 N N 0.653 119.377 118.700 0.041 0.000 2.120 67 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 67 N C 1.861 177.391 175.510 0.034 0.000 1.024 67 N CA 1.178 54.252 53.050 0.041 0.000 0.852 67 N CB -0.317 38.190 38.487 0.033 0.000 1.003 67 N HN 0.371 nan 8.380 nan 0.000 0.424 68 K N 0.341 120.753 120.400 0.021 0.000 2.097 68 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 68 K C 1.791 178.398 176.600 0.013 0.000 1.050 68 K CA 0.545 56.840 56.287 0.014 0.000 0.938 68 K CB 0.001 32.505 32.500 0.006 0.000 0.718 68 K HN 0.062 nan 8.250 nan 0.000 0.442 69 L N 1.450 122.680 121.223 0.012 0.000 2.044 69 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 69 L C 1.768 178.619 176.870 -0.033 0.000 1.075 69 L CA 1.783 56.622 54.840 -0.002 0.000 0.747 69 L CB -0.513 41.548 42.059 0.003 0.000 0.903 69 L HN 0.149 nan 8.230 nan 0.000 0.435 70 K N -0.231 120.158 120.400 -0.018 0.000 2.025 70 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 70 K C 1.816 178.461 176.600 0.075 0.000 1.049 70 K CA 1.533 57.793 56.287 -0.044 0.000 0.933 70 K CB -0.284 32.266 32.500 0.084 0.000 0.714 70 K HN 0.425 nan 8.250 nan 0.000 0.438 71 N N 0.403 119.169 118.700 0.109 0.000 2.049 71 N HA -0.233 4.507 4.740 -0.000 0.000 0.198 71 N C 1.445 176.980 175.510 0.042 0.000 1.030 71 N CA 1.960 55.073 53.050 0.105 0.000 0.870 71 N CB 0.058 38.570 38.487 0.041 0.000 1.045 71 N HN 0.042 nan 8.380 nan 0.000 0.434 72 S N 1.162 116.833 115.700 -0.047 0.000 2.377 72 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 72 S C 1.824 176.256 174.600 -0.279 0.000 1.030 72 S CA 0.198 58.277 58.200 -0.201 0.000 0.970 72 S CB -0.331 62.799 63.200 -0.117 0.000 0.830 72 S HN 0.373 nan 8.310 nan 0.000 0.473 73 L N 1.115 122.240 121.223 -0.163 0.000 2.051 73 L HA -0.167 4.173 4.340 -0.000 0.000 0.214 73 L C 1.744 178.482 176.870 -0.220 0.000 1.076 73 L CA 2.117 56.838 54.840 -0.199 0.000 0.758 73 L CB -1.008 40.858 42.059 -0.321 0.000 0.890 73 L HN 0.234 nan 8.230 nan 0.000 0.433 74 F N 0.902 120.800 119.950 -0.088 0.000 2.163 74 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 74 F C 2.581 178.321 175.800 -0.101 0.000 1.094 74 F CA 1.082 59.041 58.000 -0.068 0.000 1.290 74 F CB -0.520 38.445 39.000 -0.060 0.000 1.017 74 F HN 0.134 nan 8.300 nan 0.000 0.483 75 E N -0.405 119.775 120.200 -0.033 0.000 2.160 75 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 75 E C 1.626 178.171 176.600 -0.092 0.000 0.991 75 E CA 1.377 57.680 56.400 -0.161 0.000 0.810 75 E CB -0.687 28.782 29.700 -0.385 0.000 0.742 75 E HN 0.488 nan 8.360 nan 0.000 0.466 76 Y N 0.570 120.903 120.300 0.055 0.000 2.462 76 Y HA 0.167 4.717 4.550 -0.000 0.000 0.261 76 Y C 2.125 178.043 175.900 0.029 0.000 1.146 76 Y CA -0.073 58.047 58.100 0.032 0.000 1.283 76 Y CB -0.072 38.395 38.460 0.012 0.000 1.090 76 Y HN 0.040 nan 8.280 nan 0.000 0.526 77 Q N 0.645 120.537 119.800 0.152 0.000 2.123 77 Q HA -0.097 4.242 4.340 -0.000 0.000 0.196 77 Q C 2.120 178.183 176.000 0.104 0.000 0.958 77 Q CA 1.228 57.096 55.803 0.108 0.000 0.841 77 Q CB -0.013 28.782 28.738 0.095 0.000 0.915 77 Q HN 0.502 nan 8.270 nan 0.000 0.455 78 K N 0.132 120.598 120.400 0.110 0.000 2.155 78 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 78 K C 1.559 178.217 176.600 0.097 0.000 1.052 78 K CA 1.466 57.807 56.287 0.090 0.000 0.948 78 K CB -0.105 32.439 32.500 0.073 0.000 0.728 78 K HN -0.026 nan 8.250 nan 0.000 0.448 79 N N 1.741 120.519 118.700 0.130 0.000 2.216 79 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 79 N C 1.622 177.203 175.510 0.118 0.000 1.017 79 N CA 1.142 54.279 53.050 0.145 0.000 0.861 79 N CB -0.313 38.324 38.487 0.248 0.000 0.986 79 N HN 0.315 nan 8.380 nan 0.000 0.428 80 N N 0.628 119.397 118.700 0.115 0.000 2.166 80 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 80 N C 1.460 177.026 175.510 0.092 0.000 1.019 80 N CA 1.125 54.226 53.050 0.084 0.000 0.856 80 N CB -0.143 38.383 38.487 0.065 0.000 0.993 80 N HN 0.054 nan 8.380 nan 0.000 0.426 81 K N 0.724 121.178 120.400 0.089 0.000 2.148 81 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 81 K C 1.122 177.793 176.600 0.117 0.000 1.050 81 K CA 1.323 57.671 56.287 0.101 0.000 0.942 81 K CB -0.302 32.245 32.500 0.077 0.000 0.724 81 K HN 0.201 nan 8.250 nan 0.000 0.446 82 D N -0.445 120.010 120.400 0.092 0.000 2.117 82 D HA -0.123 4.516 4.640 -0.000 0.000 0.198 82 D C 1.861 178.202 176.300 0.068 0.000 0.982 82 D CA 1.729 55.773 54.000 0.072 0.000 0.828 82 D CB -0.326 40.511 40.800 0.062 0.000 0.967 82 D HN 0.381 nan 8.370 nan 0.000 0.464 83 S N -0.095 115.652 115.700 0.078 0.000 2.402 83 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 83 S C 1.946 176.592 174.600 0.077 0.000 1.021 83 S CA 1.324 59.562 58.200 0.065 0.000 0.974 83 S CB -0.505 62.732 63.200 0.061 0.000 0.800 83 S HN 0.333 nan 8.310 nan 0.000 0.484 84 H N 2.658 121.741 119.070 0.021 0.000 2.326 84 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 84 H C 2.260 177.598 175.328 0.018 0.000 1.081 84 H CA 2.170 58.229 56.048 0.019 0.000 1.334 84 H CB -0.539 29.234 29.762 0.019 0.000 1.385 84 H HN 0.571 nan 8.280 nan 0.000 0.504 85 S N 0.476 116.146 115.700 -0.051 0.000 2.402 85 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 85 S C 2.183 176.729 174.600 -0.091 0.000 1.021 85 S CA 0.981 59.123 58.200 -0.097 0.000 0.974 85 S CB -0.386 62.820 63.200 0.011 0.000 0.800 85 S HN 0.292 nan 8.310 nan 0.000 0.484 86 L N 1.852 123.046 121.223 -0.049 0.000 2.027 86 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 86 L C 2.781 179.618 176.870 -0.055 0.000 1.074 86 L CA 1.922 56.740 54.840 -0.036 0.000 0.745 86 L CB -2.115 39.939 42.059 -0.009 0.000 0.898 86 L HN 0.398 nan 8.230 nan 0.000 0.433 87 T N -0.754 113.757 114.554 -0.072 0.000 2.746 87 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 87 T C 1.862 176.493 174.700 -0.114 0.000 1.039 87 T CA 1.901 63.957 62.100 -0.074 0.000 1.142 87 T CB -0.229 68.607 68.868 -0.054 0.000 0.866 87 T HN 0.337 nan 8.240 nan 0.000 0.444 88 T N 2.102 116.521 114.554 -0.224 0.000 2.708 88 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 88 T C 2.048 176.688 174.700 -0.099 0.000 1.037 88 T CA 1.377 63.356 62.100 -0.202 0.000 1.146 88 T CB -0.485 68.198 68.868 -0.308 0.000 0.865 88 T HN 0.317 nan 8.240 nan 0.000 0.435 89 N N 1.786 120.436 118.700 -0.084 0.000 2.058 89 N HA -0.080 4.660 4.740 -0.000 0.000 0.191 89 N C 1.911 177.404 175.510 -0.029 0.000 1.037 89 N CA 1.519 54.542 53.050 -0.045 0.000 0.848 89 N CB -0.473 37.992 38.487 -0.036 0.000 1.021 89 N HN 0.642 nan 8.380 nan 0.000 0.422 90 I N -2.477 118.077 120.570 -0.027 0.000 2.493 90 I HA -0.129 4.041 4.170 -0.000 0.000 0.254 90 I C 2.126 178.245 176.117 0.004 0.000 1.160 90 I CA 0.990 62.283 61.300 -0.011 0.000 1.445 90 I CB -0.353 37.643 38.000 -0.006 0.000 1.086 90 I HN 0.079 nan 8.210 nan 0.000 0.433 91 M N 0.898 120.496 119.600 -0.002 0.000 2.149 91 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 91 M C 2.195 178.509 176.300 0.023 0.000 1.064 91 M CA 1.702 57.012 55.300 0.017 0.000 1.102 91 M CB -0.308 32.293 32.600 0.001 0.000 1.369 91 M HN 0.339 nan 8.290 nan 0.000 0.408 92 E N 0.160 120.363 120.200 0.004 0.000 2.072 92 E HA -0.084 4.265 4.350 -0.000 0.000 0.190 92 E C 2.017 178.620 176.600 0.005 0.000 0.982 92 E CA 0.928 57.332 56.400 0.006 0.000 0.803 92 E CB -0.167 29.530 29.700 -0.004 0.000 0.755 92 E HN 0.458 nan 8.360 nan 0.000 0.453 93 I N 0.668 121.235 120.570 -0.004 0.000 2.179 93 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 93 I C 2.206 178.304 176.117 -0.032 0.000 1.088 93 I CA 1.019 62.308 61.300 -0.019 0.000 1.357 93 I CB -0.617 37.369 38.000 -0.024 0.000 1.051 93 I HN 0.097 nan 8.210 nan 0.000 0.409 94 L N -0.110 121.106 121.223 -0.012 0.000 2.249 94 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 94 L C 2.540 179.445 176.870 0.058 0.000 1.090 94 L CA 1.083 55.900 54.840 -0.038 0.000 0.802 94 L CB -0.919 41.163 42.059 0.037 0.000 0.947 94 L HN 0.127 nan 8.230 nan 0.000 0.453 95 R N -0.168 120.413 120.500 0.136 0.000 2.159 95 R HA -0.136 4.203 4.340 -0.000 0.000 0.237 95 R C 2.099 178.469 176.300 0.116 0.000 1.131 95 R CA 1.311 57.521 56.100 0.183 0.000 0.982 95 R CB -0.384 29.980 30.300 0.108 0.000 0.868 95 R HN 0.421 nan 8.270 nan 0.000 0.453 96 G N -0.052 108.772 108.800 0.040 0.000 2.422 96 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 96 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 96 G C 0.725 175.603 174.900 -0.037 0.000 1.140 96 G CA 0.751 45.855 45.100 0.006 0.000 0.775 96 G HN 0.316 nan 8.290 nan 0.000 0.545 97 D N -0.309 120.013 120.400 -0.129 0.000 2.269 97 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 97 D C 1.743 177.849 176.300 -0.324 0.000 0.963 97 D CA 0.457 54.292 54.000 -0.275 0.000 0.864 97 D CB -0.064 40.470 40.800 -0.444 0.000 0.936 97 D HN 0.360 nan 8.370 nan 0.000 0.505 98 F N 0.087 120.037 119.950 -0.000 0.000 2.374 98 F HA 0.093 4.620 4.527 -0.000 0.000 0.291 98 F C 2.506 178.309 175.800 0.004 0.000 1.084 98 F CA 0.356 58.357 58.000 0.002 0.000 1.413 98 F CB -0.422 38.578 39.000 0.002 0.000 1.099 98 F HN -0.200 nan 8.300 nan 0.000 0.534 99 S N -0.417 115.391 115.700 0.180 0.000 2.399 99 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 99 S C 2.150 176.787 174.600 0.063 0.000 1.022 99 S CA 1.533 59.794 58.200 0.101 0.000 0.983 99 S CB -0.387 62.858 63.200 0.074 0.000 0.803 99 S HN 0.251 nan 8.310 nan 0.000 0.480 100 S N 1.660 117.383 115.700 0.037 0.000 2.356 100 S HA 0.189 4.658 4.470 -0.000 0.000 0.219 100 S C 2.365 176.971 174.600 0.010 0.000 1.036 100 S CA 0.651 58.859 58.200 0.012 0.000 0.965 100 S CB -0.571 62.621 63.200 -0.013 0.000 0.864 100 S HN 0.566 nan 8.310 nan 0.000 0.471 101 A N 2.495 125.309 122.820 -0.010 0.000 1.908 101 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 101 A C 1.929 179.539 177.584 0.044 0.000 1.181 101 A CA 2.107 54.138 52.037 -0.010 0.000 0.627 101 A CB -0.922 18.037 19.000 -0.068 0.000 0.818 101 A HN 0.485 nan 8.150 nan 0.000 0.445 102 N N 0.202 118.954 118.700 0.087 0.000 2.188 102 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 102 N C 1.317 176.868 175.510 0.069 0.000 1.018 102 N CA 1.758 54.865 53.050 0.095 0.000 0.858 102 N CB -0.421 38.135 38.487 0.116 0.000 0.989 102 N HN 0.449 nan 8.380 nan 0.000 0.426 103 N N 0.065 118.799 118.700 0.057 0.000 2.309 103 N HA -0.004 4.736 4.740 -0.000 0.000 0.182 103 N C 1.469 177.008 175.510 0.048 0.000 1.018 103 N CA 0.679 53.757 53.050 0.046 0.000 0.876 103 N CB -0.023 38.486 38.487 0.037 0.000 0.972 103 N HN 0.320 nan 8.380 nan 0.000 0.434 104 R N 0.128 120.654 120.500 0.044 0.000 2.093 104 R HA 0.043 4.383 4.340 -0.000 0.000 0.224 104 R C 0.685 177.031 176.300 0.076 0.000 1.101 104 R CA 0.965 57.092 56.100 0.046 0.000 0.979 104 R CB 0.027 30.339 30.300 0.020 0.000 0.877 104 R HN 0.211 nan 8.270 nan 0.000 0.441 105 D N -0.002 120.444 120.400 0.077 0.000 2.312 105 D HA -0.118 4.522 4.640 -0.000 0.000 0.211 105 D C 1.236 177.619 176.300 0.138 0.000 0.964 105 D CA 0.708 54.779 54.000 0.119 0.000 0.877 105 D CB -0.203 40.652 40.800 0.092 0.000 0.924 105 D HN 0.315 nan 8.370 nan 0.000 0.515 106 N N 0.679 119.435 118.700 0.093 0.000 2.250 106 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 106 N C 1.675 177.220 175.510 0.059 0.000 1.017 106 N CA 1.512 54.602 53.050 0.067 0.000 0.866 106 N CB 0.313 38.829 38.487 0.048 0.000 0.985 106 N HN 0.136 nan 8.380 nan 0.000 0.429 107 T N -1.950 112.648 114.554 0.073 0.000 2.904 107 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 107 T C 1.930 176.678 174.700 0.079 0.000 1.059 107 T CA 0.660 62.796 62.100 0.061 0.000 1.137 107 T CB -0.775 68.129 68.868 0.060 0.000 0.879 107 T HN 0.389 nan 8.240 nan 0.000 0.467 108 Y N 4.218 124.522 120.300 0.007 0.000 2.163 108 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 108 Y C 2.314 178.218 175.900 0.006 0.000 1.136 108 Y CA 1.818 59.922 58.100 0.006 0.000 1.147 108 Y CB -0.562 37.901 38.460 0.006 0.000 0.987 108 Y HN 0.393 nan 8.280 nan 0.000 0.509 109 N N 0.081 118.638 118.700 -0.239 0.000 2.223 109 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 109 N C 1.554 176.926 175.510 -0.230 0.000 1.016 109 N CA 1.423 54.281 53.050 -0.320 0.000 0.863 109 N CB -0.417 38.022 38.487 -0.080 0.000 0.983 109 N HN 0.177 nan 8.380 nan 0.000 0.429 110 R N 0.408 120.829 120.500 -0.131 0.000 2.075 110 R HA 0.052 4.391 4.340 -0.000 0.000 0.232 110 R C 2.165 178.400 176.300 -0.108 0.000 1.126 110 R CA 0.890 56.937 56.100 -0.089 0.000 0.963 110 R CB -1.079 29.196 30.300 -0.042 0.000 0.858 110 R HN 0.257 nan 8.270 nan 0.000 0.435 111 V N 0.339 120.179 119.914 -0.124 0.000 2.237 111 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 111 V C 2.444 178.445 176.094 -0.156 0.000 1.046 111 V CA 2.202 64.439 62.300 -0.104 0.000 1.007 111 V CB -0.684 31.108 31.823 -0.051 0.000 0.638 111 V HN 0.339 nan 8.190 nan 0.000 0.445 112 S N -1.182 114.330 115.700 -0.314 0.000 2.423 112 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 112 S C 2.028 176.508 174.600 -0.200 0.000 1.014 112 S CA 1.428 59.449 58.200 -0.298 0.000 0.965 112 S CB -0.274 62.583 63.200 -0.571 0.000 0.785 112 S HN 0.656 nan 8.310 nan 0.000 0.495 113 E N 1.486 121.568 120.200 -0.197 0.000 2.016 113 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 113 E C 1.707 178.260 176.600 -0.078 0.000 0.985 113 E CA 1.584 57.914 56.400 -0.115 0.000 0.802 113 E CB -0.742 28.898 29.700 -0.100 0.000 0.762 113 E HN 0.458 nan 8.360 nan 0.000 0.448 114 D N 0.585 120.940 120.400 -0.075 0.000 2.149 114 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 114 D C 2.347 178.622 176.300 -0.042 0.000 0.990 114 D CA 0.926 54.896 54.000 -0.049 0.000 0.839 114 D CB -0.327 40.447 40.800 -0.043 0.000 0.948 114 D HN 0.259 nan 8.370 nan 0.000 0.460 115 L N 0.258 121.450 121.223 -0.052 0.000 1.994 115 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 115 L C 2.574 179.426 176.870 -0.030 0.000 1.071 115 L CA 1.517 56.335 54.840 -0.036 0.000 0.745 115 L CB -0.329 41.708 42.059 -0.038 0.000 0.892 115 L HN -0.076 nan 8.230 nan 0.000 0.431 116 R N -0.332 120.145 120.500 -0.039 0.000 2.127 116 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 116 R C 2.434 178.722 176.300 -0.021 0.000 1.134 116 R CA 1.688 57.772 56.100 -0.027 0.000 0.975 116 R CB -0.302 29.979 30.300 -0.032 0.000 0.865 116 R HN 0.711 nan 8.270 nan 0.000 0.447 117 S N 0.032 115.717 115.700 -0.025 0.000 2.368 117 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 117 S C 1.904 176.496 174.600 -0.013 0.000 1.029 117 S CA 0.835 59.024 58.200 -0.018 0.000 0.988 117 S CB -0.254 62.934 63.200 -0.021 0.000 0.838 117 S HN 0.421 nan 8.310 nan 0.000 0.462 118 R N 0.206 120.698 120.500 -0.014 0.000 2.148 118 R HA 0.162 4.502 4.340 -0.000 0.000 0.223 118 R C 2.061 178.357 176.300 -0.006 0.000 1.088 118 R CA 1.009 57.104 56.100 -0.009 0.000 0.985 118 R CB -0.352 29.943 30.300 -0.009 0.000 0.880 118 R HN 0.382 nan 8.270 nan 0.000 0.451 119 I N 1.112 121.679 120.570 -0.006 0.000 2.110 119 I HA -0.228 3.942 4.170 -0.000 0.000 0.236 119 I C 2.555 178.670 176.117 -0.002 0.000 1.068 119 I CA 1.276 62.575 61.300 -0.003 0.000 1.333 119 I CB -1.013 36.985 38.000 -0.002 0.000 1.054 119 I HN 0.219 nan 8.210 nan 0.000 0.402 120 E N 1.134 121.332 120.200 -0.004 0.000 2.108 120 E HA -0.225 4.124 4.350 -0.000 0.000 0.203 120 E C 2.229 178.828 176.600 -0.001 0.000 1.022 120 E CA 1.815 58.213 56.400 -0.003 0.000 0.823 120 E CB -0.102 29.595 29.700 -0.005 0.000 0.744 120 E HN 0.273 nan 8.360 nan 0.000 0.456 121 V N 1.728 121.641 119.914 -0.002 0.000 2.490 121 V HA -0.227 3.892 4.120 -0.000 0.000 0.250 121 V C 2.514 178.609 176.094 0.002 0.000 1.061 121 V CA 1.151 63.450 62.300 -0.000 0.000 1.064 121 V CB -0.461 31.361 31.823 -0.002 0.000 0.670 121 V HN 0.321 nan 8.190 nan 0.000 0.461 122 L N -0.014 121.211 121.223 0.002 0.000 2.141 122 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 122 L C 2.242 179.115 176.870 0.006 0.000 1.094 122 L CA 1.912 56.755 54.840 0.004 0.000 0.763 122 L CB -0.806 41.255 42.059 0.004 0.000 0.908 122 L HN 0.271 nan 8.230 nan 0.000 0.437 123 K N -0.275 120.128 120.400 0.005 0.000 2.296 123 K HA -0.008 4.312 4.320 -0.000 0.000 0.200 123 K C 2.015 178.618 176.600 0.006 0.000 1.048 123 K CA 0.623 56.913 56.287 0.005 0.000 0.966 123 K CB -0.106 32.395 32.500 0.003 0.000 0.754 123 K HN 0.243 nan 8.250 nan 0.000 0.466 124 R N 0.369 120.873 120.500 0.005 0.000 2.152 124 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 124 R C 1.792 178.099 176.300 0.013 0.000 1.117 124 R CA 1.244 57.347 56.100 0.006 0.000 0.981 124 R CB -0.072 30.231 30.300 0.005 0.000 0.870 124 R HN 0.139 nan 8.270 nan 0.000 0.451 125 K N 0.119 120.528 120.400 0.016 0.000 2.021 125 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 125 K C 2.072 178.690 176.600 0.031 0.000 1.047 125 K CA 0.946 57.249 56.287 0.026 0.000 0.943 125 K CB -0.377 32.136 32.500 0.021 0.000 0.725 125 K HN -0.024 nan 8.250 nan 0.000 0.439 126 V N 1.780 121.707 119.914 0.022 0.000 2.594 126 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 126 V C 1.990 178.098 176.094 0.023 0.000 1.069 126 V CA 1.302 63.616 62.300 0.023 0.000 1.082 126 V CB -0.200 31.632 31.823 0.015 0.000 0.680 126 V HN 0.224 nan 8.190 nan 0.000 0.469 127 I N 0.052 120.631 120.570 0.014 0.000 2.439 127 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 127 I C 2.372 178.486 176.117 -0.004 0.000 1.139 127 I CA 1.761 63.063 61.300 0.003 0.000 1.438 127 I CB -0.387 37.611 38.000 -0.004 0.000 1.085 127 I HN 0.420 nan 8.210 nan 0.000 0.427 128 E N 0.211 120.416 120.200 0.008 0.000 2.153 128 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 128 E C 1.815 178.454 176.600 0.065 0.000 0.988 128 E CA 0.946 57.345 56.400 -0.003 0.000 0.811 128 E CB 0.187 29.919 29.700 0.055 0.000 0.746 128 E HN 0.310 nan 8.360 nan 0.000 0.466 129 K N 0.390 120.866 120.400 0.126 0.000 2.007 129 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 129 K C 2.187 178.856 176.600 0.115 0.000 1.047 129 K CA 0.686 57.084 56.287 0.185 0.000 0.937 129 K CB -1.098 31.462 32.500 0.100 0.000 0.718 129 K HN 0.096 nan 8.250 nan 0.000 0.438 130 V N 1.933 121.879 119.914 0.052 0.000 2.469 130 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 130 V C 2.527 178.628 176.094 0.011 0.000 1.064 130 V CA 2.041 64.359 62.300 0.029 0.000 1.066 130 V CB -0.194 31.637 31.823 0.014 0.000 0.667 130 V HN 0.313 nan 8.190 nan 0.000 0.461 131 Q N 0.046 119.830 119.800 -0.027 0.000 2.020 131 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 131 Q C 1.947 177.894 176.000 -0.088 0.000 0.982 131 Q CA 2.611 58.360 55.803 -0.089 0.000 0.838 131 Q CB -0.582 28.053 28.738 -0.172 0.000 0.899 131 Q HN 0.859 nan 8.270 nan 0.000 0.423 132 H N -1.060 118.010 119.070 0.001 0.000 2.352 132 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 132 H C 1.697 177.026 175.328 0.001 0.000 1.097 132 H CA 1.466 57.515 56.048 0.001 0.000 1.311 132 H CB -0.020 29.743 29.762 0.001 0.000 1.377 132 H HN 0.205 nan 8.280 nan 0.000 0.504 133 I N 0.872 121.516 120.570 0.124 0.000 2.163 133 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 133 I C 2.168 178.310 176.117 0.041 0.000 1.085 133 I CA 1.499 62.839 61.300 0.067 0.000 1.347 133 I CB -0.524 37.504 38.000 0.047 0.000 1.044 133 I HN 0.304 nan 8.210 nan 0.000 0.408 134 Q N -0.410 119.406 119.800 0.026 0.000 2.124 134 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 134 Q C 2.365 178.372 176.000 0.012 0.000 0.977 134 Q CA 1.362 57.172 55.803 0.012 0.000 0.850 134 Q CB -0.328 28.409 28.738 -0.002 0.000 0.901 134 Q HN 0.512 nan 8.270 nan 0.000 0.429 135 L N 0.039 121.271 121.223 0.015 0.000 2.201 135 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 135 L C 1.682 178.574 176.870 0.036 0.000 1.105 135 L CA 0.744 55.596 54.840 0.020 0.000 0.775 135 L CB 0.078 42.149 42.059 0.020 0.000 0.913 135 L HN 0.252 nan 8.230 nan 0.000 0.440 136 L N -0.765 120.486 121.223 0.046 0.000 2.130 136 L HA -0.088 4.252 4.340 -0.000 0.000 0.200 136 L C 2.486 179.372 176.870 0.027 0.000 1.075 136 L CA 1.316 56.179 54.840 0.038 0.000 0.768 136 L CB -1.282 40.802 42.059 0.042 0.000 0.933 136 L HN 0.360 nan 8.230 nan 0.000 0.451 137 Q N 0.072 119.887 119.800 0.024 0.000 2.142 137 Q HA -0.334 4.006 4.340 -0.000 0.000 0.213 137 Q C 2.077 178.087 176.000 0.017 0.000 1.004 137 Q CA 2.678 58.492 55.803 0.018 0.000 0.883 137 Q CB -0.114 28.634 28.738 0.015 0.000 0.939 137 Q HN 0.278 nan 8.270 nan 0.000 0.413 138 K N 0.851 121.261 120.400 0.016 0.000 1.967 138 K HA -0.140 4.180 4.320 -0.000 0.000 0.212 138 K C 1.509 178.119 176.600 0.018 0.000 1.044 138 K CA 1.824 58.120 56.287 0.015 0.000 0.942 138 K CB -0.710 31.797 32.500 0.012 0.000 0.726 138 K HN 0.089 nan 8.250 nan 0.000 0.440 139 N N 0.483 119.194 118.700 0.020 0.000 2.182 139 N HA -0.174 4.565 4.740 -0.000 0.000 0.192 139 N C 1.710 177.232 175.510 0.021 0.000 1.007 139 N CA 2.015 55.077 53.050 0.020 0.000 0.873 139 N CB -0.230 38.271 38.487 0.024 0.000 0.998 139 N HN 0.407 nan 8.380 nan 0.000 0.436 140 V N -1.105 118.821 119.914 0.021 0.000 2.878 140 V HA 0.109 4.229 4.120 -0.000 0.000 0.250 140 V C 2.224 178.334 176.094 0.026 0.000 1.075 140 V CA 0.940 63.253 62.300 0.022 0.000 1.096 140 V CB -0.353 31.480 31.823 0.017 0.000 0.724 140 V HN 0.078 nan 8.190 nan 0.000 0.467 141 R N 0.649 121.163 120.500 0.024 0.000 2.148 141 R HA 0.057 4.397 4.340 -0.000 0.000 0.227 141 R C 2.184 178.501 176.300 0.028 0.000 1.103 141 R CA 1.397 57.513 56.100 0.027 0.000 0.983 141 R CB -0.435 29.877 30.300 0.021 0.000 0.874 141 R HN 0.613 nan 8.270 nan 0.000 0.451 142 A N 0.618 123.452 122.820 0.024 0.000 1.841 142 A HA -0.201 4.119 4.320 -0.000 0.000 0.214 142 A C 2.058 179.658 177.584 0.028 0.000 1.195 142 A CA 1.273 53.323 52.037 0.022 0.000 0.611 142 A CB -0.620 18.391 19.000 0.018 0.000 0.835 142 A HN 0.456 nan 8.150 nan 0.000 0.443 143 Q N -1.080 118.738 119.800 0.031 0.000 1.975 143 Q HA -0.199 4.141 4.340 -0.000 0.000 0.205 143 Q C 2.095 178.130 176.000 0.058 0.000 0.990 143 Q CA 1.724 57.550 55.803 0.039 0.000 0.845 143 Q CB -0.372 28.387 28.738 0.034 0.000 0.913 143 Q HN 0.523 nan 8.270 nan 0.000 0.420 144 L N 0.320 121.582 121.223 0.065 0.000 1.987 144 L HA -0.271 4.069 4.340 -0.000 0.000 0.230 144 L C 2.335 179.281 176.870 0.126 0.000 1.089 144 L CA 2.154 57.057 54.840 0.105 0.000 0.802 144 L CB -1.227 40.881 42.059 0.082 0.000 0.905 144 L HN 0.230 nan 8.230 nan 0.000 0.441 145 V N -0.382 119.577 119.914 0.076 0.000 2.380 145 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 145 V C 2.311 178.417 176.094 0.021 0.000 1.063 145 V CA 2.454 64.781 62.300 0.045 0.000 1.055 145 V CB -0.573 31.265 31.823 0.025 0.000 0.657 145 V HN 0.757 nan 8.190 nan 0.000 0.455 146 D N -1.328 119.090 120.400 0.031 0.000 2.178 146 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 146 D C 2.076 178.386 176.300 0.017 0.000 0.980 146 D CA 1.221 55.231 54.000 0.017 0.000 0.842 146 D CB -0.066 40.748 40.800 0.024 0.000 0.948 146 D HN 0.314 nan 8.370 nan 0.000 0.472 147 M N 0.017 119.654 119.600 0.062 0.000 2.160 147 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 147 M C 2.110 178.370 176.300 -0.067 0.000 1.073 147 M CA 0.920 56.274 55.300 0.090 0.000 1.142 147 M CB -0.759 31.998 32.600 0.261 0.000 1.358 147 M HN 0.013 nan 8.290 nan 0.000 0.422 148 K N 0.186 120.473 120.400 -0.189 0.000 2.052 148 K HA -0.236 4.084 4.320 -0.000 0.000 0.215 148 K C 2.147 178.567 176.600 -0.300 0.000 1.053 148 K CA 1.870 57.821 56.287 -0.560 0.000 0.934 148 K CB -0.067 32.240 32.500 -0.321 0.000 0.717 148 K HN 0.197 nan 8.250 nan 0.000 0.450 149 R N 0.015 120.427 120.500 -0.146 0.000 2.081 149 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 149 R C 2.342 178.597 176.300 -0.075 0.000 1.131 149 R CA 1.306 57.351 56.100 -0.092 0.000 0.960 149 R CB -0.280 29.990 30.300 -0.051 0.000 0.856 149 R HN 0.185 nan 8.270 nan 0.000 0.436 150 L N 1.004 122.193 121.223 -0.055 0.000 2.217 150 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 150 L C 1.919 178.765 176.870 -0.039 0.000 1.107 150 L CA 1.753 56.574 54.840 -0.032 0.000 0.783 150 L CB -0.331 41.725 42.059 -0.005 0.000 0.919 150 L HN 0.065 nan 8.230 nan 0.000 0.442 151 E N -1.107 119.049 120.200 -0.074 0.000 2.072 151 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 151 E C 2.108 178.658 176.600 -0.083 0.000 0.985 151 E CA 1.549 57.904 56.400 -0.074 0.000 0.801 151 E CB -0.160 29.452 29.700 -0.146 0.000 0.750 151 E HN 0.294 nan 8.360 nan 0.000 0.452 152 V N 0.854 120.698 119.914 -0.118 0.000 2.379 152 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 152 V C 1.942 178.005 176.094 -0.052 0.000 1.044 152 V CA 2.074 64.323 62.300 -0.085 0.000 1.036 152 V CB -0.582 31.183 31.823 -0.096 0.000 0.664 152 V HN 0.398 nan 8.190 nan 0.000 0.453 153 D N -0.257 120.114 120.400 -0.048 0.000 2.172 153 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 153 D C 1.734 178.021 176.300 -0.021 0.000 0.999 153 D CA 1.578 55.560 54.000 -0.030 0.000 0.856 153 D CB -0.064 40.720 40.800 -0.026 0.000 0.934 153 D HN 0.362 nan 8.370 nan 0.000 0.453 154 I N 0.197 120.754 120.570 -0.021 0.000 2.333 154 I HA -0.086 4.084 4.170 -0.000 0.000 0.246 154 I C 1.889 178.000 176.117 -0.011 0.000 1.106 154 I CA 0.984 62.277 61.300 -0.011 0.000 1.411 154 I CB -0.523 37.474 38.000 -0.004 0.000 1.082 154 I HN 0.013 nan 8.210 nan 0.000 0.420 155 D N 0.318 120.708 120.400 -0.017 0.000 2.182 155 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 155 D C 2.181 178.474 176.300 -0.012 0.000 0.986 155 D CA 1.374 55.366 54.000 -0.013 0.000 0.847 155 D CB 0.092 40.880 40.800 -0.020 0.000 0.942 155 D HN 0.338 nan 8.370 nan 0.000 0.467 156 I N -0.301 120.260 120.570 -0.015 0.000 2.364 156 I HA -0.116 4.054 4.170 -0.000 0.000 0.241 156 I C 2.391 178.502 176.117 -0.009 0.000 1.082 156 I CA 0.400 61.693 61.300 -0.012 0.000 1.401 156 I CB -0.273 37.718 38.000 -0.015 0.000 1.126 156 I HN -0.065 nan 8.210 nan 0.000 0.429 157 K N 1.025 121.420 120.400 -0.009 0.000 2.089 157 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 157 K C 2.089 178.686 176.600 -0.004 0.000 1.048 157 K CA 1.665 57.948 56.287 -0.006 0.000 0.926 157 K CB -0.246 32.250 32.500 -0.006 0.000 0.714 157 K HN 0.310 nan 8.250 nan 0.000 0.448 158 I N 0.321 120.889 120.570 -0.004 0.000 2.142 158 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 158 I C 2.686 178.802 176.117 -0.002 0.000 1.078 158 I CA 1.174 62.473 61.300 -0.002 0.000 1.343 158 I CB -0.189 37.810 38.000 -0.000 0.000 1.046 158 I HN 0.182 nan 8.210 nan 0.000 0.405 159 R N 0.401 120.899 120.500 -0.003 0.000 2.193 159 R HA -0.173 4.166 4.340 -0.000 0.000 0.229 159 R C 2.394 178.692 176.300 -0.003 0.000 1.110 159 R CA 1.398 57.496 56.100 -0.003 0.000 0.988 159 R CB -0.180 30.118 30.300 -0.004 0.000 0.871 159 R HN 0.316 nan 8.270 nan 0.000 0.458 160 S N -0.624 115.074 115.700 -0.004 0.000 2.462 160 S HA -0.156 4.314 4.470 -0.000 0.000 0.243 160 S C 1.617 176.215 174.600 -0.002 0.000 1.003 160 S CA 1.418 59.616 58.200 -0.003 0.000 0.970 160 S CB -0.255 62.942 63.200 -0.004 0.000 0.762 160 S HN 0.566 nan 8.310 nan 0.000 0.510 161 C N 0.526 119.825 119.300 -0.002 0.000 2.799 161 C HA 0.409 4.868 4.460 -0.000 0.000 0.267 161 C C 2.384 177.373 174.990 -0.001 0.000 1.257 161 C CA -0.357 58.660 59.018 -0.001 0.000 1.702 161 C CB -1.419 26.321 27.740 -0.001 0.000 1.934 161 C HN 0.635 nan 8.230 nan 0.000 0.594 162 R N 1.464 121.964 120.500 -0.001 0.000 2.200 162 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 162 R C 1.634 177.934 176.300 -0.001 0.000 1.127 162 R CA 1.460 57.559 56.100 -0.001 0.000 0.989 162 R CB -0.237 30.063 30.300 -0.001 0.000 0.869 162 R HN 0.569 nan 8.270 nan 0.000 0.459 163 G N -2.003 106.797 108.800 -0.001 0.000 3.820 163 G HA2 0.136 4.096 3.960 -0.000 0.000 0.293 163 G HA3 0.136 4.096 3.960 -0.000 0.000 0.293 163 G C 0.077 174.976 174.900 -0.001 0.000 1.152 163 G CA -0.292 44.807 45.100 -0.001 0.000 0.921 163 G HN 0.166 nan 8.290 nan 0.000 0.544 164 S N -1.299 114.401 115.700 -0.001 0.000 2.617 164 S HA 0.196 4.666 4.470 -0.000 0.000 0.278 164 S C 0.209 174.809 174.600 -0.000 0.000 1.082 164 S CA -0.088 58.111 58.200 -0.001 0.000 1.228 164 S CB 0.646 63.845 63.200 -0.001 0.000 1.130 164 S HN 0.342 nan 8.310 nan 0.000 0.621 165 C N 1.653 120.953 119.300 -0.000 0.000 2.889 165 C HA 0.528 4.988 4.460 -0.000 0.000 0.307 165 C C 2.065 177.055 174.990 0.000 0.000 1.251 165 C CA -0.466 58.552 59.018 0.000 0.000 1.593 165 C CB 1.515 29.255 27.740 0.000 0.000 2.104 165 C HN 0.555 nan 8.230 nan 0.000 0.476 166 S N 1.206 116.907 115.700 0.001 0.000 2.378 166 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 166 S C 0.674 175.274 174.600 0.001 0.000 1.052 166 S CA 1.396 59.597 58.200 0.001 0.000 1.084 166 S CB -0.102 63.099 63.200 0.001 0.000 0.950 166 S HN 0.827 nan 8.310 nan 0.000 0.440 167 R N 0.362 120.863 120.500 0.001 0.000 2.584 167 R HA 0.627 4.967 4.340 -0.000 0.000 0.276 167 R C -1.942 174.358 176.300 0.001 0.000 1.046 167 R CA -0.142 55.959 56.100 0.001 0.000 0.906 167 R CB 1.883 32.184 30.300 0.001 0.000 1.215 167 R HN 0.378 nan 8.270 nan 0.000 0.449 168 A N 4.384 127.204 122.820 0.001 0.000 2.342 168 A HA 0.450 4.770 4.320 -0.000 0.000 0.323 168 A C -0.972 176.613 177.584 0.002 0.000 1.125 168 A CA -0.742 51.296 52.037 0.001 0.000 0.785 168 A CB 1.251 20.251 19.000 0.001 0.000 1.221 168 A HN 0.763 nan 8.150 nan 0.000 0.463 169 L N 2.375 123.599 121.223 0.002 0.000 2.462 169 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 169 L C 0.832 177.704 176.870 0.004 0.000 1.166 169 L CA -0.244 54.599 54.840 0.003 0.000 0.880 169 L CB 0.969 43.030 42.059 0.004 0.000 1.142 169 L HN 0.801 nan 8.230 nan 0.000 0.473 170 A N 7.248 130.070 122.820 0.004 0.000 2.805 170 A HA 0.352 4.672 4.320 -0.000 0.000 0.301 170 A C -0.108 177.480 177.584 0.006 0.000 1.557 170 A CA -0.399 51.641 52.037 0.004 0.000 1.254 170 A CB -0.443 18.559 19.000 0.004 0.000 1.114 170 A HN 0.778 nan 8.150 nan 0.000 0.553 171 R N 1.404 121.908 120.500 0.007 0.000 2.575 171 R HA 0.695 5.035 4.340 -0.000 0.000 0.293 171 R C -1.341 174.965 176.300 0.010 0.000 0.983 171 R CA -0.735 55.370 56.100 0.010 0.000 0.887 171 R CB 1.312 31.619 30.300 0.011 0.000 1.184 171 R HN 0.339 nan 8.270 nan 0.000 0.445 172 E N 1.423 121.631 120.200 0.013 0.000 2.254 172 E HA 0.456 4.806 4.350 -0.000 0.000 0.258 172 E C -0.557 176.056 176.600 0.021 0.000 1.033 172 E CA -0.926 55.482 56.400 0.014 0.000 0.893 172 E CB 1.628 31.336 29.700 0.013 0.000 1.204 172 E HN 0.402 nan 8.360 nan 0.000 0.425 173 V N 0.565 120.491 119.914 0.021 0.000 2.630 173 V HA 0.267 4.387 4.120 -0.000 0.000 0.305 173 V C -0.301 175.827 176.094 0.055 0.000 1.046 173 V CA -0.714 61.605 62.300 0.032 0.000 0.934 173 V CB 1.675 33.501 31.823 0.005 0.000 1.003 173 V HN 0.601 nan 8.190 nan 0.000 0.451 174 D N 2.176 122.639 120.400 0.105 0.000 3.163 174 D HA 0.213 4.853 4.640 -0.000 0.000 0.284 174 D C 1.339 177.765 176.300 0.210 0.000 1.368 174 D CA -0.277 53.804 54.000 0.135 0.000 0.895 174 D CB 0.210 41.091 40.800 0.135 0.000 1.061 174 D HN 0.594 nan 8.370 nan 0.000 0.496 175 L N -0.521 120.774 121.223 0.120 0.000 2.042 175 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 175 L C 2.209 179.157 176.870 0.131 0.000 1.076 175 L CA 1.221 56.123 54.840 0.102 0.000 0.749 175 L CB -0.640 41.434 42.059 0.026 0.000 0.893 175 L HN -0.025 nan 8.230 nan 0.000 0.432 176 K N 1.260 121.712 120.400 0.088 0.000 2.001 176 K HA -0.343 3.977 4.320 -0.000 0.000 0.223 176 K C 1.856 178.501 176.600 0.074 0.000 1.055 176 K CA 2.588 58.914 56.287 0.065 0.000 0.965 176 K CB -0.905 31.621 32.500 0.044 0.000 0.730 176 K HN 0.555 nan 8.250 nan 0.000 0.449 177 D N -1.282 119.158 120.400 0.067 0.000 2.149 177 D HA -0.181 4.458 4.640 -0.000 0.000 0.198 177 D C 1.845 178.151 176.300 0.009 0.000 0.990 177 D CA 1.395 55.403 54.000 0.013 0.000 0.839 177 D CB -0.292 40.486 40.800 -0.037 0.000 0.948 177 D HN 0.445 nan 8.370 nan 0.000 0.460 178 Y N 0.837 121.138 120.300 0.001 0.000 2.128 178 Y HA -0.133 4.417 4.550 -0.000 0.000 0.284 178 Y C 2.488 178.389 175.900 0.001 0.000 1.154 178 Y CA 1.548 59.648 58.100 0.001 0.000 1.149 178 Y CB -0.042 38.419 38.460 0.001 0.000 0.976 178 Y HN 0.019 nan 8.280 nan 0.000 0.505 179 E N 0.078 120.378 120.200 0.168 0.000 2.204 179 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 179 E C 1.409 178.043 176.600 0.057 0.000 0.990 179 E CA 1.182 57.638 56.400 0.092 0.000 0.821 179 E CB -0.214 29.524 29.700 0.065 0.000 0.750 179 E HN 0.606 nan 8.360 nan 0.000 0.477 180 D N 0.901 121.327 120.400 0.043 0.000 2.084 180 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 180 D C 1.937 178.243 176.300 0.009 0.000 0.981 180 D CA 0.714 54.725 54.000 0.018 0.000 0.841 180 D CB -0.301 40.502 40.800 0.006 0.000 0.997 180 D HN 0.076 nan 8.370 nan 0.000 0.454 181 Q N 0.539 120.334 119.800 -0.009 0.000 2.308 181 Q HA -0.189 4.151 4.340 -0.000 0.000 0.209 181 Q C 2.033 178.036 176.000 0.005 0.000 0.985 181 Q CA 0.958 56.747 55.803 -0.023 0.000 0.881 181 Q CB -0.172 28.520 28.738 -0.077 0.000 0.917 181 Q HN 0.478 nan 8.270 nan 0.000 0.443 182 Q N 0.647 120.467 119.800 0.034 0.000 2.049 182 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 182 Q C 2.104 178.122 176.000 0.029 0.000 0.971 182 Q CA 1.271 57.102 55.803 0.046 0.000 0.833 182 Q CB 0.118 28.900 28.738 0.073 0.000 0.896 182 Q HN 0.198 nan 8.270 nan 0.000 0.434 183 K N 0.156 120.571 120.400 0.026 0.000 2.025 183 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 183 K C 2.184 178.791 176.600 0.012 0.000 1.049 183 K CA 1.570 57.868 56.287 0.018 0.000 0.933 183 K CB -0.151 32.359 32.500 0.017 0.000 0.714 183 K HN 0.225 nan 8.250 nan 0.000 0.438 184 Q N 0.715 120.520 119.800 0.008 0.000 2.112 184 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 184 Q C 2.118 178.120 176.000 0.004 0.000 0.987 184 Q CA 1.595 57.400 55.803 0.003 0.000 0.858 184 Q CB -0.153 28.584 28.738 -0.002 0.000 0.905 184 Q HN 0.453 nan 8.270 nan 0.000 0.420 185 L N 0.677 121.903 121.223 0.005 0.000 2.056 185 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 185 L C 2.057 178.933 176.870 0.009 0.000 1.078 185 L CA 2.105 56.949 54.840 0.007 0.000 0.749 185 L CB -0.617 41.447 42.059 0.009 0.000 0.901 185 L HN 0.290 nan 8.230 nan 0.000 0.433 186 E N 0.170 120.377 120.200 0.012 0.000 2.268 186 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 186 E C 2.124 178.729 176.600 0.009 0.000 0.995 186 E CA 0.979 57.386 56.400 0.012 0.000 0.836 186 E CB -0.214 29.494 29.700 0.014 0.000 0.763 186 E HN 0.563 nan 8.360 nan 0.000 0.491 187 Q N -0.363 119.441 119.800 0.008 0.000 2.061 187 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 187 Q C 1.796 177.800 176.000 0.006 0.000 0.984 187 Q CA 1.997 57.804 55.803 0.006 0.000 0.846 187 Q CB 0.140 28.881 28.738 0.005 0.000 0.902 187 Q HN 0.299 nan 8.270 nan 0.000 0.421 188 V N 0.604 120.522 119.914 0.006 0.000 2.426 188 V HA -0.186 3.934 4.120 -0.000 0.000 0.242 188 V C 2.327 178.424 176.094 0.006 0.000 1.036 188 V CA 0.877 63.180 62.300 0.006 0.000 1.044 188 V CB -0.443 31.383 31.823 0.005 0.000 0.688 188 V HN 0.365 nan 8.190 nan 0.000 0.462 189 I N 1.171 121.745 120.570 0.007 0.000 2.496 189 I HA -0.368 3.802 4.170 -0.000 0.000 0.220 189 I C 1.849 177.970 176.117 0.007 0.000 0.937 189 I CA 2.332 63.637 61.300 0.008 0.000 1.248 189 I CB -0.482 37.524 38.000 0.009 0.000 0.955 189 I HN 0.378 nan 8.210 nan 0.000 0.374 190 A N -0.197 122.626 122.820 0.006 0.000 3.012 190 A HA 0.198 4.518 4.320 -0.000 0.000 0.295 190 A C 1.404 178.990 177.584 0.004 0.000 1.338 190 A CA -0.214 51.825 52.037 0.004 0.000 0.981 190 A CB -0.105 18.898 19.000 0.004 0.000 1.091 190 A HN 0.353 nan 8.150 nan 0.000 0.602 191 K N -0.124 120.279 120.400 0.004 0.000 2.216 191 K HA 0.088 4.407 4.320 -0.000 0.000 0.207 191 K C -0.665 175.937 176.600 0.003 0.000 1.041 191 K CA 0.554 56.843 56.287 0.004 0.000 0.966 191 K CB 0.181 32.683 32.500 0.004 0.000 0.955 191 K HN 0.348 nan 8.250 nan 0.000 0.468 192 D N 0.796 121.198 120.400 0.004 0.000 2.274 192 D HA 0.201 4.841 4.640 -0.000 0.000 0.239 192 D C 0.254 176.556 176.300 0.003 0.000 1.104 192 D CA 0.083 54.085 54.000 0.004 0.000 0.840 192 D CB 1.322 42.125 40.800 0.005 0.000 1.100 192 D HN 0.059 nan 8.370 nan 0.000 0.477 193 L N 1.235 122.459 121.223 0.002 0.000 3.227 193 L HA 0.191 4.531 4.340 -0.000 0.000 0.287 193 L C -0.363 176.507 176.870 -0.001 0.000 1.161 193 L CA -0.459 54.381 54.840 -0.000 0.000 1.048 193 L CB 0.276 42.334 42.059 -0.001 0.000 1.541 193 L HN 0.188 nan 8.230 nan 0.000 0.590 194 L N 1.150 122.373 121.223 0.001 0.000 3.472 194 L HA -0.130 4.210 4.340 -0.000 0.000 0.596 194 L C -2.309 174.561 176.870 -0.001 0.000 1.310 194 L CA 0.175 55.016 54.840 0.001 0.000 0.966 194 L CB -1.996 40.063 42.059 0.001 0.000 1.626 194 L HN 0.216 nan 8.230 nan 0.000 0.865 195 P HA 0.740 nan 4.420 nan 0.000 0.319 195 P C 0.816 178.116 177.300 0.000 0.000 1.291 195 P CA 0.242 63.341 63.100 -0.001 0.000 0.817 195 P CB 1.848 33.547 31.700 -0.001 0.000 1.349 196 S N -1.646 114.054 115.700 -0.000 0.000 1.706 196 S HA -0.178 4.291 4.470 -0.000 0.000 0.229 196 S C 0.968 175.569 174.600 0.001 0.000 0.861 196 S CA 1.509 59.709 58.200 0.001 0.000 1.488 196 S CB -1.516 61.684 63.200 0.001 0.000 1.943 196 S HN 0.601 nan 8.310 nan 0.000 0.533 197 R N 2.350 122.851 120.500 0.002 0.000 4.031 197 R HA 0.270 4.610 4.340 -0.000 0.000 0.269 197 R C -0.034 176.267 176.300 0.001 0.000 1.668 197 R CA 0.053 56.154 56.100 0.002 0.000 1.432 197 R CB -0.545 29.757 30.300 0.003 0.000 1.374 197 R HN 0.531 nan 8.270 nan 0.000 0.681 198 D N 0.234 120.634 120.400 0.001 0.000 2.323 198 D HA -0.007 4.633 4.640 -0.000 0.000 0.209 198 D C 0.530 176.830 176.300 -0.000 0.000 0.973 198 D CA 0.742 54.742 54.000 -0.001 0.000 0.874 198 D CB 0.639 41.438 40.800 -0.002 0.000 0.930 198 D HN 0.110 nan 8.370 nan 0.000 0.521 199 R N -0.362 120.139 120.500 0.000 0.000 2.808 199 R HA 0.337 4.677 4.340 -0.000 0.000 0.272 199 R C -0.991 175.310 176.300 0.002 0.000 0.995 199 R CA -0.516 55.584 56.100 0.000 0.000 0.917 199 R CB 1.781 32.081 30.300 0.000 0.000 1.217 199 R HN -0.216 nan 8.270 nan 0.000 0.471 200 Q N 0.000 119.801 119.800 0.002 0.000 2.315 200 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 200 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 200 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 200 Q HN 0.000 nan 8.270 nan 0.000 0.481