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 2wn9_1_E DATA FIRST_RESID -8 DATA SEQUENCE DYKDDDDKLH SQANLMRLKS DLFNRSXXYP GPTKDDPLTV TLGFTLQDIV DATA SEQUENCE KADSSTNEVD LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT DATA SEQUENCE AYSSTRPVQV LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA DATA SEQUENCE VKFGSWVYSG FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC DATA SEQUENCE PEPYIDVNLV VKFRER 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 -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.252 176.300 -0.080 0.000 2.045 -8 D CA 0.000 53.914 54.000 -0.144 0.000 0.868 -8 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 -7 Y N -0.001 120.287 120.300 -0.019 0.000 2.207 -7 Y HA -0.170 4.380 4.550 0.000 0.000 0.287 -7 Y C 2.647 178.524 175.900 -0.038 0.000 1.156 -7 Y CA 1.676 59.759 58.100 -0.028 0.000 1.182 -7 Y CB -0.048 38.398 38.460 -0.023 0.000 0.979 -7 Y HN 0.436 nan 8.280 nan 0.000 0.521 -6 K N 0.623 121.100 120.400 0.129 0.000 2.032 -6 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 -6 K C 1.377 177.991 176.600 0.024 0.000 1.048 -6 K CA 2.238 58.561 56.287 0.061 0.000 0.927 -6 K CB -0.163 32.368 32.500 0.051 0.000 0.712 -6 K HN 0.167 nan 8.250 nan 0.000 0.441 -5 D N 0.940 121.351 120.400 0.019 0.000 2.144 -5 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 -5 D C 1.513 177.809 176.300 -0.006 0.000 0.978 -5 D CA 1.143 55.145 54.000 0.003 0.000 0.833 -5 D CB -0.349 40.448 40.800 -0.004 0.000 0.961 -5 D HN 0.323 nan 8.370 nan 0.000 0.470 -4 D N 0.888 121.293 120.400 0.009 0.000 2.117 -4 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 -4 D C 1.493 177.759 176.300 -0.055 0.000 0.987 -4 D CA 0.873 54.875 54.000 0.003 0.000 0.829 -4 D CB -0.241 40.596 40.800 0.062 0.000 0.961 -4 D HN 0.185 nan 8.370 nan 0.000 0.460 -3 D N 0.728 121.073 120.400 -0.092 0.000 2.117 -3 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 -3 D C 1.526 177.583 176.300 -0.405 0.000 0.982 -3 D CA 0.771 54.600 54.000 -0.284 0.000 0.828 -3 D CB -0.280 40.355 40.800 -0.274 0.000 0.967 -3 D HN 0.132 nan 8.370 nan 0.000 0.464 -2 D N 0.754 121.055 120.400 -0.165 0.000 2.123 -2 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 -2 D C 1.944 178.234 176.300 -0.017 0.000 0.992 -2 D CA 0.860 54.838 54.000 -0.037 0.000 0.833 -2 D CB -0.070 40.742 40.800 0.022 0.000 0.954 -2 D HN 0.238 nan 8.370 nan 0.000 0.455 -1 K N 0.097 120.477 120.400 -0.034 0.000 2.057 -1 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 -1 K C 2.313 178.903 176.600 -0.017 0.000 1.049 -1 K CA 0.567 56.846 56.287 -0.013 0.000 0.931 -1 K CB -0.158 32.335 32.500 -0.012 0.000 0.714 -1 K HN 0.164 nan 8.250 nan 0.000 0.440 0 L N -0.013 121.170 121.223 -0.067 0.000 2.056 0 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 0 L C 2.279 179.166 176.870 0.027 0.000 1.078 0 L CA 1.402 56.212 54.840 -0.049 0.000 0.749 0 L CB -0.511 41.488 42.059 -0.099 0.000 0.901 0 L HN 0.345 nan 8.230 nan 0.000 0.433 1 H N -1.052 118.019 119.070 0.000 0.000 2.352 1 H HA -0.174 4.382 4.556 -0.001 0.000 0.299 1 H C 2.584 177.911 175.328 -0.002 0.000 1.097 1 H CA 1.316 57.362 56.048 -0.003 0.000 1.311 1 H CB 0.090 29.852 29.762 -0.001 0.000 1.377 1 H HN 0.418 nan 8.280 nan 0.000 0.504 2 S N 0.847 116.625 115.700 0.129 0.000 2.368 2 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 2 S C 1.978 176.602 174.600 0.040 0.000 1.030 2 S CA 1.354 59.599 58.200 0.074 0.000 0.999 2 S CB -0.238 62.995 63.200 0.055 0.000 0.844 2 S HN 0.489 nan 8.310 nan 0.000 0.459 3 Q N 1.222 121.040 119.800 0.031 0.000 2.079 3 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 3 Q C 2.709 178.706 176.000 -0.005 0.000 0.974 3 Q CA 1.389 57.196 55.803 0.006 0.000 0.840 3 Q CB -0.601 28.139 28.738 0.004 0.000 0.898 3 Q HN 0.769 nan 8.270 nan 0.000 0.430 4 A N 1.759 124.592 122.820 0.022 0.000 1.883 4 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 4 A C 1.805 179.385 177.584 -0.006 0.000 1.186 4 A CA 1.753 53.798 52.037 0.014 0.000 0.624 4 A CB -0.600 18.430 19.000 0.049 0.000 0.822 4 A HN 0.304 nan 8.150 nan 0.000 0.444 5 N N -0.353 118.354 118.700 0.012 0.000 2.166 5 N HA -0.132 4.607 4.740 -0.000 0.000 0.186 5 N C 1.568 177.055 175.510 -0.038 0.000 1.019 5 N CA 1.500 54.564 53.050 0.024 0.000 0.856 5 N CB -0.525 37.994 38.487 0.052 0.000 0.993 5 N HN 0.436 nan 8.380 nan 0.000 0.426 6 L N 0.689 121.856 121.223 -0.092 0.000 2.072 6 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 6 L C 1.988 178.688 176.870 -0.285 0.000 1.079 6 L CA 1.340 56.050 54.840 -0.217 0.000 0.752 6 L CB -0.507 41.464 42.059 -0.146 0.000 0.906 6 L HN 0.011 nan 8.230 nan 0.000 0.436 7 M N -0.713 118.784 119.600 -0.171 0.000 2.159 7 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 7 M C 2.448 178.638 176.300 -0.184 0.000 1.063 7 M CA 1.486 56.688 55.300 -0.163 0.000 1.110 7 M CB -1.219 31.329 32.600 -0.086 0.000 1.374 7 M HN 0.330 nan 8.290 nan 0.000 0.411 8 R N 0.130 120.550 120.500 -0.134 0.000 2.073 8 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 8 R C 2.204 178.407 176.300 -0.162 0.000 1.120 8 R CA 0.941 56.991 56.100 -0.083 0.000 0.967 8 R CB -0.252 30.056 30.300 0.013 0.000 0.862 8 R HN 0.233 nan 8.270 nan 0.000 0.436 9 L N 1.569 122.578 121.223 -0.357 0.000 2.017 9 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 9 L C 1.754 178.082 176.870 -0.903 0.000 1.073 9 L CA 1.922 56.224 54.840 -0.895 0.000 0.745 9 L CB -0.332 40.944 42.059 -1.306 0.000 0.894 9 L HN 0.032 nan 8.230 nan 0.000 0.432 10 K N -1.010 118.846 120.400 -0.906 0.000 2.097 10 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 10 K C 2.346 178.515 176.600 -0.718 0.000 1.049 10 K CA 1.416 57.065 56.287 -1.064 0.000 0.933 10 K CB -0.350 31.690 32.500 -0.766 0.000 0.717 10 K HN 0.442 nan 8.250 nan 0.000 0.442 11 S N 1.368 116.839 115.700 -0.380 0.000 2.356 11 S HA -0.183 4.286 4.470 -0.000 0.000 0.223 11 S C 1.486 175.988 174.600 -0.162 0.000 1.032 11 S CA 1.699 59.788 58.200 -0.184 0.000 1.005 11 S CB -0.249 62.886 63.200 -0.108 0.000 0.867 11 S HN 0.182 nan 8.310 nan 0.000 0.449 12 D N 1.129 121.413 120.400 -0.193 0.000 2.144 12 D HA -0.029 4.611 4.640 -0.000 0.000 0.199 12 D C 1.948 178.174 176.300 -0.124 0.000 0.984 12 D CA 0.969 54.904 54.000 -0.108 0.000 0.834 12 D CB -0.357 40.419 40.800 -0.040 0.000 0.955 12 D HN 0.404 nan 8.370 nan 0.000 0.465 13 L N -0.943 120.099 121.223 -0.301 0.000 2.072 13 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 13 L C 2.182 179.080 176.870 0.047 0.000 1.079 13 L CA 0.844 55.557 54.840 -0.212 0.000 0.752 13 L CB -0.237 41.544 42.059 -0.462 0.000 0.906 13 L HN 0.035 nan 8.230 nan 0.000 0.436 14 F N -1.090 118.851 119.950 -0.015 0.000 2.343 14 F HA 0.044 4.571 4.527 -0.001 0.000 0.286 14 F C 2.216 178.027 175.800 0.018 0.000 1.057 14 F CA 0.194 58.205 58.000 0.017 0.000 1.365 14 F CB -0.046 38.956 39.000 0.004 0.000 1.114 14 F HN 0.026 nan 8.300 nan 0.000 0.545 15 N N 0.165 118.965 118.700 0.167 0.000 2.251 15 N HA -0.037 4.702 4.740 -0.000 0.000 0.181 15 N C 1.823 177.376 175.510 0.072 0.000 1.019 15 N CA 0.273 53.384 53.050 0.102 0.000 0.862 15 N CB 0.063 38.584 38.487 0.056 0.000 0.992 15 N HN 0.058 nan 8.380 nan 0.000 0.429 16 R N 0.922 121.454 120.500 0.052 0.000 2.090 16 R HA 0.181 4.520 4.340 -0.000 0.000 0.228 16 R C 0.844 177.181 176.300 0.062 0.000 1.110 16 R CA 0.545 56.672 56.100 0.045 0.000 0.973 16 R CB -0.320 29.998 30.300 0.030 0.000 0.869 16 R HN 0.070 nan 8.270 nan 0.000 0.440 21 P HA 0.417 nan 4.420 nan 0.000 0.257 21 P C 0.326 177.262 177.300 -0.606 0.000 1.281 21 P CA 1.124 64.016 63.100 -0.346 0.000 0.826 21 P CB 0.311 31.886 31.700 -0.207 0.000 1.237 22 G N 1.361 109.214 108.800 -1.579 0.000 2.663 22 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.686 22 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.686 22 G C -3.185 171.003 174.900 -1.186 0.000 1.288 22 G CA -0.831 43.304 45.100 -1.609 0.000 0.836 22 G HN 0.100 nan 8.290 nan 0.000 0.584 23 P HA 0.484 nan 4.420 nan 0.000 0.274 23 P C 0.313 177.476 177.300 -0.227 0.000 1.246 23 P CA 0.663 63.505 63.100 -0.431 0.000 0.795 23 P CB 1.261 32.703 31.700 -0.430 0.000 1.006 24 T N -3.391 111.100 114.554 -0.105 0.000 2.812 24 T HA 0.316 4.665 4.350 -0.000 0.000 0.294 24 T C 0.961 175.665 174.700 0.007 0.000 1.159 24 T CA -0.833 61.259 62.100 -0.015 0.000 1.008 24 T CB 1.601 70.453 68.868 -0.027 0.000 1.289 24 T HN 0.313 nan 8.240 nan 0.000 0.514 25 K N -0.247 120.169 120.400 0.027 0.000 2.209 25 K HA -0.098 4.221 4.320 -0.000 0.000 0.204 25 K C 0.777 177.356 176.600 -0.036 0.000 1.048 25 K CA 1.566 57.852 56.287 -0.000 0.000 0.940 25 K CB -0.173 32.307 32.500 -0.032 0.000 0.729 25 K HN 0.528 nan 8.250 nan 0.000 0.451 26 D N 0.190 120.573 120.400 -0.028 0.000 2.349 26 D HA -0.047 4.593 4.640 -0.000 0.000 0.215 26 D C -0.172 176.117 176.300 -0.019 0.000 1.016 26 D CA 0.718 54.701 54.000 -0.028 0.000 0.870 26 D CB 0.390 41.176 40.800 -0.023 0.000 0.917 26 D HN 0.161 nan 8.370 nan 0.000 0.524 27 D N 0.375 120.764 120.400 -0.017 0.000 2.968 27 D HA 0.119 4.759 4.640 -0.000 0.000 0.301 27 D C -2.674 173.617 176.300 -0.016 0.000 1.226 27 D CA -1.609 52.386 54.000 -0.008 0.000 0.746 27 D CB 1.106 41.909 40.800 0.004 0.000 1.278 27 D HN -0.105 nan 8.370 nan 0.000 0.544 28 P HA 0.208 nan 4.420 nan 0.000 0.272 28 P C -0.576 176.717 177.300 -0.012 0.000 1.223 28 P CA -0.667 62.424 63.100 -0.014 0.000 0.784 28 P CB 1.409 33.116 31.700 0.012 0.000 0.923 29 L N 1.988 123.195 121.223 -0.027 0.000 2.346 29 L HA 0.472 4.811 4.340 -0.000 0.000 0.276 29 L C -0.333 176.560 176.870 0.037 0.000 1.006 29 L CA -0.038 54.802 54.840 -0.000 0.000 0.817 29 L CB 1.770 43.803 42.059 -0.043 0.000 1.272 29 L HN 0.259 nan 8.230 nan 0.000 0.421 30 T N 4.189 118.785 114.554 0.069 0.000 2.749 30 T HA 0.554 4.904 4.350 -0.000 0.000 0.287 30 T C -0.591 174.193 174.700 0.140 0.000 0.970 30 T CA -0.313 61.839 62.100 0.085 0.000 0.980 30 T CB 1.055 69.963 68.868 0.066 0.000 0.924 30 T HN 0.346 nan 8.240 nan 0.000 0.456 31 V N 4.184 124.181 119.914 0.139 0.000 2.398 31 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 31 V C 0.535 176.710 176.094 0.134 0.000 1.026 31 V CA -0.768 61.645 62.300 0.188 0.000 0.868 31 V CB 1.696 33.612 31.823 0.155 0.000 0.982 31 V HN 0.908 nan 8.190 nan 0.000 0.443 32 T N 7.002 121.637 114.554 0.134 0.000 2.806 32 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 32 T C -0.279 174.441 174.700 0.033 0.000 0.966 32 T CA -0.108 62.033 62.100 0.068 0.000 1.060 32 T CB 0.463 69.359 68.868 0.047 0.000 0.927 32 T HN 0.345 nan 8.240 nan 0.000 0.485 33 L N 2.386 123.597 121.223 -0.021 0.000 2.362 33 L HA 0.843 5.183 4.340 -0.000 0.000 0.271 33 L C 0.473 177.224 176.870 -0.198 0.000 1.002 33 L CA -0.842 53.910 54.840 -0.147 0.000 0.818 33 L CB 2.154 44.120 42.059 -0.155 0.000 1.298 33 L HN 0.788 nan 8.230 nan 0.000 0.420 34 G N 1.416 109.988 108.800 -0.379 0.000 2.746 34 G HA2 0.667 4.627 3.960 -0.000 0.000 0.297 34 G HA3 0.667 4.627 3.960 -0.000 0.000 0.297 34 G C -1.751 172.823 174.900 -0.543 0.000 1.426 34 G CA -0.339 44.587 45.100 -0.289 0.000 0.989 34 G HN 0.213 nan 8.290 nan 0.000 0.520 35 F N 0.484 120.357 119.950 -0.129 0.000 2.450 35 F HA 0.603 5.130 4.527 -0.000 0.000 0.332 35 F C 0.623 176.389 175.800 -0.056 0.000 1.093 35 F CA -0.569 57.347 58.000 -0.140 0.000 1.003 35 F CB 2.932 41.760 39.000 -0.286 0.000 1.151 35 F HN 0.222 nan 8.300 nan 0.000 0.474 36 T N 4.531 119.172 114.554 0.144 0.000 2.842 36 T HA 0.349 4.698 4.350 -0.000 0.000 0.308 36 T C -0.897 173.834 174.700 0.053 0.000 1.041 36 T CA -0.397 61.740 62.100 0.062 0.000 0.964 36 T CB 0.584 69.460 68.868 0.014 0.000 0.972 36 T HN 0.309 nan 8.240 nan 0.000 0.460 37 L N 3.836 125.115 121.223 0.094 0.000 2.281 37 L HA 0.379 4.719 4.340 -0.000 0.000 0.285 37 L C 1.132 178.102 176.870 0.167 0.000 1.074 37 L CA 0.435 55.372 54.840 0.162 0.000 0.817 37 L CB 0.904 43.066 42.059 0.171 0.000 1.168 37 L HN 0.627 nan 8.230 nan 0.000 0.434 38 Q N 1.699 121.518 119.800 0.031 0.000 2.324 38 Q HA 0.156 4.496 4.340 -0.000 0.000 0.207 38 Q C -0.539 175.291 176.000 -0.282 0.000 0.928 38 Q CA 0.437 56.157 55.803 -0.137 0.000 0.890 38 Q CB 0.773 29.354 28.738 -0.262 0.000 1.001 38 Q HN 0.733 nan 8.270 nan 0.000 0.517 39 D N -1.093 119.247 120.400 -0.099 0.000 2.745 39 D HA 0.249 4.888 4.640 -0.000 0.000 0.221 39 D C -1.569 174.810 176.300 0.132 0.000 1.237 39 D CA -0.373 53.542 54.000 -0.142 0.000 0.781 39 D CB 1.395 42.126 40.800 -0.116 0.000 1.575 39 D HN -0.035 nan 8.370 nan 0.000 0.482 40 I N 3.760 124.475 120.570 0.242 0.000 2.291 40 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 40 I C 1.419 177.662 176.117 0.210 0.000 1.064 40 I CA -0.506 60.870 61.300 0.127 0.000 1.269 40 I CB 1.424 39.378 38.000 -0.077 0.000 1.418 40 I HN 0.269 nan 8.210 nan 0.000 0.485 41 V N 5.119 125.110 119.914 0.128 0.000 2.379 41 V HA -0.013 4.107 4.120 -0.000 0.000 0.243 41 V C 0.809 177.025 176.094 0.204 0.000 1.035 41 V CA 1.233 63.619 62.300 0.143 0.000 1.035 41 V CB -0.348 31.518 31.823 0.072 0.000 0.673 41 V HN 0.681 nan 8.190 nan 0.000 0.457 42 K N -0.296 120.183 120.400 0.131 0.000 2.525 42 K HA 0.667 4.987 4.320 -0.000 0.000 0.254 42 K C -1.599 175.004 176.600 0.004 0.000 0.934 42 K CA -0.331 56.035 56.287 0.131 0.000 0.802 42 K CB 2.172 34.716 32.500 0.075 0.000 1.295 42 K HN 0.155 nan 8.250 nan 0.000 0.433 43 A N 3.345 126.186 122.820 0.035 0.000 2.409 43 A HA 0.275 4.595 4.320 -0.000 0.000 0.300 43 A C -1.405 176.196 177.584 0.029 0.000 1.273 43 A CA -0.590 51.417 52.037 -0.049 0.000 0.774 43 A CB 0.840 19.762 19.000 -0.129 0.000 1.144 43 A HN 0.668 nan 8.150 nan 0.000 0.472 44 D N 2.723 123.117 120.400 -0.010 0.000 2.396 44 D HA 0.224 4.864 4.640 -0.000 0.000 0.225 44 D C 1.295 177.590 176.300 -0.008 0.000 1.121 44 D CA 0.380 54.382 54.000 0.003 0.000 0.853 44 D CB 1.162 41.956 40.800 -0.010 0.000 1.043 44 D HN 0.429 nan 8.370 nan 0.000 0.500 45 S N 1.445 117.150 115.700 0.009 0.000 2.522 45 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 45 S C 1.753 176.351 174.600 -0.004 0.000 0.986 45 S CA 0.703 58.903 58.200 0.001 0.000 0.929 45 S CB -0.145 63.062 63.200 0.011 0.000 0.769 45 S HN 0.361 nan 8.310 nan 0.000 0.529 46 S N 1.733 117.433 115.700 -0.001 0.000 2.436 46 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 46 S C 1.692 176.286 174.600 -0.010 0.000 1.014 46 S CA 0.998 59.196 58.200 -0.003 0.000 0.950 46 S CB -0.801 62.399 63.200 0.001 0.000 0.784 46 S HN 0.761 nan 8.310 nan 0.000 0.504 47 T N -2.650 111.894 114.554 -0.018 0.000 3.016 47 T HA 0.297 4.647 4.350 -0.000 0.000 0.271 47 T C 0.056 174.732 174.700 -0.039 0.000 0.968 47 T CA -0.189 61.896 62.100 -0.025 0.000 0.891 47 T CB -0.392 68.461 68.868 -0.025 0.000 1.149 47 T HN 0.213 nan 8.240 nan 0.000 0.524 48 N N 2.242 120.914 118.700 -0.047 0.000 2.696 48 N HA -0.127 4.613 4.740 -0.000 0.000 0.256 48 N C -1.004 174.436 175.510 -0.117 0.000 1.031 48 N CA 0.848 53.856 53.050 -0.070 0.000 0.730 48 N CB -1.275 37.181 38.487 -0.053 0.000 0.894 48 N HN 0.766 nan 8.380 nan 0.000 0.544 49 E N -0.625 119.496 120.200 -0.132 0.000 2.248 49 E HA 0.630 4.980 4.350 -0.000 0.000 0.267 49 E C -0.576 175.881 176.600 -0.238 0.000 0.877 49 E CA -0.862 55.421 56.400 -0.195 0.000 0.759 49 E CB 2.300 31.934 29.700 -0.110 0.000 1.182 49 E HN -0.036 nan 8.360 nan 0.000 0.418 50 V N 2.413 122.067 119.914 -0.433 0.000 2.680 50 V HA 0.304 4.424 4.120 -0.000 0.000 0.309 50 V C -0.969 175.006 176.094 -0.198 0.000 1.052 50 V CA -0.915 61.170 62.300 -0.359 0.000 0.908 50 V CB 2.126 33.668 31.823 -0.467 0.000 1.001 50 V HN 0.635 nan 8.190 nan 0.000 0.431 51 D N 4.099 124.470 120.400 -0.048 0.000 2.303 51 D HA 0.647 5.287 4.640 -0.000 0.000 0.236 51 D C -0.604 175.764 176.300 0.114 0.000 1.068 51 D CA -0.033 54.009 54.000 0.071 0.000 0.830 51 D CB 1.699 42.526 40.800 0.044 0.000 1.109 51 D HN 0.292 nan 8.370 nan 0.000 0.496 52 L N 1.206 122.561 121.223 0.219 0.000 2.342 52 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 52 L C -0.462 176.513 176.870 0.175 0.000 1.008 52 L CA -1.246 53.733 54.840 0.232 0.000 0.818 52 L CB 2.032 44.305 42.059 0.356 0.000 1.296 52 L HN -0.024 nan 8.230 nan 0.000 0.427 53 V N 2.389 122.372 119.914 0.114 0.000 2.448 53 V HA 0.536 4.656 4.120 -0.000 0.000 0.295 53 V C -1.028 175.087 176.094 0.035 0.000 1.025 53 V CA -0.519 61.764 62.300 -0.028 0.000 0.859 53 V CB 1.316 33.108 31.823 -0.052 0.000 0.988 53 V HN 0.679 nan 8.190 nan 0.000 0.431 54 Y N 2.556 122.881 120.300 0.042 0.000 2.638 54 Y HA 0.725 5.275 4.550 -0.000 0.000 0.335 54 Y C -1.504 174.489 175.900 0.155 0.000 1.155 54 Y CA -1.955 56.158 58.100 0.022 0.000 1.046 54 Y CB 1.283 39.802 38.460 0.099 0.000 1.303 54 Y HN 0.492 nan 8.280 nan 0.000 0.460 55 Y N 0.867 121.275 120.300 0.180 0.000 2.330 55 Y HA 0.366 4.916 4.550 -0.000 0.000 0.336 55 Y C -0.014 175.941 175.900 0.092 0.000 1.036 55 Y CA -1.028 57.102 58.100 0.051 0.000 1.125 55 Y CB 1.842 40.293 38.460 -0.014 0.000 1.194 55 Y HN 0.654 nan 8.280 nan 0.000 0.469 56 E N 4.370 124.647 120.200 0.129 0.000 2.063 56 E HA 0.081 4.430 4.350 -0.000 0.000 0.265 56 E C -0.999 175.424 176.600 -0.294 0.000 0.919 56 E CA -0.582 55.688 56.400 -0.217 0.000 0.756 56 E CB 0.893 30.510 29.700 -0.138 0.000 1.120 56 E HN 0.640 nan 8.360 nan 0.000 0.414 57 Q N 3.928 123.544 119.800 -0.307 0.000 2.295 57 Q HA 0.118 4.457 4.340 -0.000 0.000 0.259 57 Q C -0.966 174.934 176.000 -0.168 0.000 0.976 57 Q CA -0.060 55.624 55.803 -0.198 0.000 0.923 57 Q CB 0.833 29.491 28.738 -0.133 0.000 1.185 57 Q HN 0.545 nan 8.270 nan 0.000 0.410 58 Q N 3.349 123.130 119.800 -0.032 0.000 2.353 58 Q HA 0.581 4.920 4.340 -0.000 0.000 0.268 58 Q C -1.231 174.915 176.000 0.244 0.000 1.045 58 Q CA -0.702 55.195 55.803 0.157 0.000 0.811 58 Q CB 2.364 31.305 28.738 0.338 0.000 1.305 58 Q HN 0.439 nan 8.270 nan 0.000 0.447 59 R N 1.442 122.101 120.500 0.265 0.000 2.673 59 R HA 0.675 5.015 4.340 -0.000 0.000 0.281 59 R C -1.712 174.800 176.300 0.352 0.000 0.991 59 R CA -0.463 55.725 56.100 0.145 0.000 0.896 59 R CB 1.545 31.855 30.300 0.017 0.000 1.201 59 R HN 0.734 nan 8.270 nan 0.000 0.457 60 W N 0.441 121.761 121.300 0.033 0.000 2.959 60 W HA 0.632 5.291 4.660 -0.001 0.000 0.358 60 W C -1.873 174.639 176.519 -0.012 0.000 1.228 60 W CA -1.055 56.310 57.345 0.032 0.000 1.183 60 W CB 1.090 30.613 29.460 0.105 0.000 1.467 60 W HN 0.386 nan 8.180 nan 0.000 0.578 61 K N 1.806 122.275 120.400 0.114 0.000 2.513 61 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 61 K C -1.984 174.611 176.600 -0.007 0.000 0.939 61 K CA -0.639 55.620 56.287 -0.046 0.000 0.793 61 K CB 1.674 34.137 32.500 -0.062 0.000 1.241 61 K HN 0.734 nan 8.250 nan 0.000 0.431 62 L N 3.867 125.048 121.223 -0.071 0.000 2.385 62 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 62 L C 0.664 177.484 176.870 -0.084 0.000 0.990 62 L CA -1.063 53.701 54.840 -0.127 0.000 0.821 62 L CB 1.771 43.685 42.059 -0.241 0.000 1.279 62 L HN 0.693 nan 8.230 nan 0.000 0.412 63 N N 0.697 119.359 118.700 -0.063 0.000 2.149 63 N HA -0.170 4.569 4.740 -0.000 0.000 0.188 63 N C 1.771 177.289 175.510 0.014 0.000 1.019 63 N CA 1.725 54.762 53.050 -0.021 0.000 0.857 63 N CB -0.018 38.467 38.487 -0.004 0.000 0.997 63 N HN 0.728 nan 8.380 nan 0.000 0.426 64 S N -0.475 115.232 115.700 0.011 0.000 2.547 64 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 64 S C 1.454 176.123 174.600 0.115 0.000 0.980 64 S CA 0.430 58.670 58.200 0.067 0.000 0.941 64 S CB -0.228 63.019 63.200 0.079 0.000 0.763 64 S HN 0.260 nan 8.310 nan 0.000 0.532 65 L N 0.406 121.692 121.223 0.106 0.000 2.769 65 L HA 0.411 4.750 4.340 -0.000 0.000 0.240 65 L C 0.367 177.399 176.870 0.269 0.000 1.163 65 L CA -0.176 54.789 54.840 0.209 0.000 0.962 65 L CB -0.105 42.056 42.059 0.171 0.000 1.258 65 L HN 0.271 nan 8.230 nan 0.000 0.513 66 M N 0.349 120.044 119.600 0.159 0.000 2.250 66 M HA 0.258 4.738 4.480 -0.000 0.000 0.344 66 M C -0.720 175.753 176.300 0.289 0.000 1.150 66 M CA -0.003 55.347 55.300 0.083 0.000 1.147 66 M CB 0.869 33.472 32.600 0.006 0.000 1.498 66 M HN 0.128 nan 8.290 nan 0.000 0.461 67 W N 1.018 122.368 121.300 0.082 0.000 3.075 67 W HA 0.531 5.191 4.660 -0.000 0.000 0.334 67 W C -1.761 174.858 176.519 0.167 0.000 1.243 67 W CA -1.004 56.408 57.345 0.112 0.000 1.170 67 W CB 0.513 29.974 29.460 0.003 0.000 1.452 67 W HN 0.420 nan 8.180 nan 0.000 0.572 68 D N 2.086 122.702 120.400 0.361 0.000 2.347 68 D HA 0.337 4.977 4.640 -0.000 0.000 0.235 68 D C -1.549 174.959 176.300 0.347 0.000 1.149 68 D CA -2.525 51.595 54.000 0.200 0.000 0.850 68 D CB 1.924 42.820 40.800 0.160 0.000 1.061 68 D HN 0.061 nan 8.370 nan 0.000 0.487 69 P HA -0.103 nan 4.420 nan 0.000 0.218 69 P C 0.506 177.924 177.300 0.196 0.000 1.146 69 P CA 1.089 64.330 63.100 0.235 0.000 0.813 69 P CB 0.211 31.860 31.700 -0.085 0.000 0.778 70 N N -0.553 118.203 118.700 0.093 0.000 2.309 70 N HA -0.120 4.619 4.740 -0.000 0.000 0.182 70 N C 1.368 176.881 175.510 0.005 0.000 1.018 70 N CA 0.698 53.771 53.050 0.039 0.000 0.876 70 N CB -0.361 38.130 38.487 0.007 0.000 0.972 70 N HN 0.315 nan 8.380 nan 0.000 0.434 71 E N -0.578 119.626 120.200 0.008 0.000 2.482 71 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 71 E C -0.343 175.921 176.600 -0.561 0.000 1.047 71 E CA 0.568 56.814 56.400 -0.256 0.000 0.869 71 E CB 0.246 29.769 29.700 -0.296 0.000 0.836 71 E HN 0.525 nan 8.360 nan 0.000 0.520 72 Y N -0.422 119.904 120.300 0.043 0.000 2.614 72 Y HA 0.300 4.850 4.550 -0.001 0.000 0.296 72 Y C 0.853 176.759 175.900 0.011 0.000 0.942 72 Y CA -0.418 57.678 58.100 -0.006 0.000 1.111 72 Y CB 1.158 39.582 38.460 -0.061 0.000 1.182 72 Y HN 0.009 nan 8.280 nan 0.000 0.624 73 G N 1.322 110.167 108.800 0.075 0.000 2.258 73 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.274 73 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.274 73 G C 0.444 175.396 174.900 0.088 0.000 1.021 73 G CA 0.646 45.783 45.100 0.062 0.000 0.798 73 G HN 0.641 nan 8.290 nan 0.000 0.507 74 N N -1.953 116.812 118.700 0.109 0.000 2.741 74 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 74 N C 0.596 176.188 175.510 0.137 0.000 1.115 74 N CA 1.455 54.563 53.050 0.096 0.000 0.724 74 N CB -1.302 37.212 38.487 0.046 0.000 1.090 74 N HN 0.749 nan 8.380 nan 0.000 0.558 75 I N 1.221 121.922 120.570 0.219 0.000 2.598 75 I HA -0.056 4.113 4.170 -0.000 0.000 0.284 75 I C 1.876 178.261 176.117 0.447 0.000 1.140 75 I CA 0.741 62.207 61.300 0.276 0.000 1.420 75 I CB 0.642 38.766 38.000 0.206 0.000 1.387 75 I HN 0.192 nan 8.210 nan 0.000 0.553 76 T N 0.053 114.812 114.554 0.342 0.000 2.990 76 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 76 T C -0.132 174.832 174.700 0.439 0.000 1.041 76 T CA -0.159 62.111 62.100 0.283 0.000 1.010 76 T CB -0.018 68.926 68.868 0.126 0.000 1.003 76 T HN 0.709 nan 8.240 nan 0.000 0.499 77 D N 0.698 121.388 120.400 0.483 0.000 2.671 77 D HA 0.542 5.182 4.640 -0.000 0.000 0.273 77 D C -1.017 175.513 176.300 0.383 0.000 1.264 77 D CA -1.164 53.080 54.000 0.406 0.000 0.788 77 D CB 0.609 41.492 40.800 0.137 0.000 1.324 77 D HN 0.300 nan 8.370 nan 0.000 0.424 78 F N -2.583 117.468 119.950 0.168 0.000 2.668 78 F HA 0.832 5.359 4.527 0.000 0.000 0.309 78 F C -1.121 174.713 175.800 0.056 0.000 1.117 78 F CA -1.248 56.786 58.000 0.056 0.000 0.951 78 F CB 1.426 40.394 39.000 -0.054 0.000 1.323 78 F HN 0.191 nan 8.300 nan 0.000 0.451 79 R N 0.811 121.447 120.500 0.226 0.000 2.407 79 R HA 0.756 5.096 4.340 -0.000 0.000 0.303 79 R C -0.850 175.607 176.300 0.262 0.000 0.981 79 R CA -0.567 55.615 56.100 0.136 0.000 0.905 79 R CB 1.735 32.093 30.300 0.097 0.000 1.099 79 R HN 0.907 nan 8.270 nan 0.000 0.459 80 T N 0.304 114.970 114.554 0.187 0.000 2.932 80 T HA 0.262 4.612 4.350 -0.000 0.000 0.318 80 T C -0.891 173.858 174.700 0.080 0.000 1.265 80 T CA -0.565 61.666 62.100 0.218 0.000 1.036 80 T CB 1.187 70.324 68.868 0.448 0.000 1.209 80 T HN 0.514 nan 8.240 nan 0.000 0.484 81 S N 2.312 118.040 115.700 0.047 0.000 2.558 81 S HA 0.286 4.755 4.470 -0.000 0.000 0.293 81 S C 1.753 176.304 174.600 -0.082 0.000 1.292 81 S CA 0.326 58.519 58.200 -0.012 0.000 1.063 81 S CB 0.146 63.336 63.200 -0.016 0.000 0.831 81 S HN 0.944 nan 8.310 nan 0.000 0.499 82 A N 5.004 127.730 122.820 -0.155 0.000 2.024 82 A HA 0.050 4.369 4.320 -0.000 0.000 0.220 82 A C 2.344 179.799 177.584 -0.215 0.000 1.164 82 A CA 1.802 53.648 52.037 -0.318 0.000 0.643 82 A CB -1.228 17.387 19.000 -0.643 0.000 0.806 82 A HN 1.320 nan 8.150 nan 0.000 0.451 83 A N -0.230 122.505 122.820 -0.141 0.000 2.125 83 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 83 A C 1.486 178.990 177.584 -0.134 0.000 1.156 83 A CA 1.595 53.565 52.037 -0.112 0.000 0.671 83 A CB -0.368 18.589 19.000 -0.072 0.000 0.794 83 A HN 0.453 nan 8.150 nan 0.000 0.459 84 D N -0.339 119.951 120.400 -0.183 0.000 2.317 84 D HA 0.112 4.752 4.640 -0.000 0.000 0.211 84 D C 0.886 176.932 176.300 -0.424 0.000 0.966 84 D CA 0.821 54.610 54.000 -0.352 0.000 0.876 84 D CB -0.004 40.524 40.800 -0.452 0.000 0.927 84 D HN 0.738 nan 8.370 nan 0.000 0.519 85 I N -4.566 115.890 120.570 -0.191 0.000 3.108 85 I HA 0.490 4.660 4.170 -0.000 0.000 0.312 85 I C -0.682 175.514 176.117 0.131 0.000 1.095 85 I CA -1.525 59.773 61.300 -0.004 0.000 1.000 85 I CB 1.709 39.776 38.000 0.112 0.000 1.229 85 I HN -0.245 nan 8.210 nan 0.000 0.454 86 W N 3.634 125.007 121.300 0.122 0.000 2.216 86 W HA 0.516 5.176 4.660 -0.001 0.000 0.326 86 W C -0.351 176.228 176.519 0.100 0.000 1.319 86 W CA 0.636 58.063 57.345 0.136 0.000 1.213 86 W CB 0.908 30.552 29.460 0.307 0.000 1.171 86 W HN 0.768 nan 8.180 nan 0.000 0.557 87 T N 4.731 118.768 114.554 -0.861 0.000 2.906 87 T HA 0.566 4.916 4.350 -0.000 0.000 0.295 87 T C -2.632 171.023 174.700 -1.741 0.000 1.061 87 T CA -2.164 59.310 62.100 -1.043 0.000 1.000 87 T CB 1.703 70.285 68.868 -0.476 0.000 1.103 87 T HN 0.325 nan 8.240 nan 0.000 0.486 88 P HA 0.233 nan 4.420 nan 0.000 0.275 88 P C -0.380 176.706 177.300 -0.357 0.000 1.228 88 P CA -0.217 62.337 63.100 -0.910 0.000 0.786 88 P CB 0.559 31.963 31.700 -0.492 0.000 0.927 89 D N 2.212 122.562 120.400 -0.084 0.000 3.085 89 D HA 0.062 4.702 4.640 -0.000 0.000 0.243 89 D C 0.153 176.564 176.300 0.184 0.000 1.232 89 D CA -0.262 53.780 54.000 0.071 0.000 0.913 89 D CB -0.575 40.334 40.800 0.182 0.000 1.108 89 D HN 0.077 nan 8.370 nan 0.000 0.468 90 I N 1.278 121.935 120.570 0.145 0.000 2.471 90 I HA 0.157 4.326 4.170 -0.000 0.000 0.286 90 I C 0.477 176.764 176.117 0.284 0.000 1.079 90 I CA 0.153 61.591 61.300 0.231 0.000 1.398 90 I CB 0.433 38.538 38.000 0.176 0.000 1.403 90 I HN 0.017 nan 8.210 nan 0.000 0.530 91 T N 4.721 119.494 114.554 0.366 0.000 2.909 91 T HA 0.606 4.956 4.350 -0.000 0.000 0.299 91 T C -0.035 174.817 174.700 0.254 0.000 1.073 91 T CA -0.638 61.652 62.100 0.316 0.000 0.999 91 T CB 2.047 71.081 68.868 0.276 0.000 1.098 91 T HN 0.672 nan 8.240 nan 0.000 0.477 92 A N 1.342 124.177 122.820 0.024 0.000 2.477 92 A HA 0.426 4.745 4.320 -0.000 0.000 0.246 92 A C 0.231 177.846 177.584 0.052 0.000 1.078 92 A CA -0.044 51.739 52.037 -0.424 0.000 0.770 92 A CB -0.093 18.603 19.000 -0.507 0.000 1.011 92 A HN 0.889 nan 8.150 nan 0.000 0.494 93 Y N 1.187 121.386 120.300 -0.168 0.000 2.517 93 Y HA 0.042 4.591 4.550 -0.001 0.000 0.281 93 Y C 1.840 177.744 175.900 0.006 0.000 1.125 93 Y CA 0.827 58.943 58.100 0.026 0.000 1.283 93 Y CB -0.093 38.358 38.460 -0.014 0.000 1.042 93 Y HN 0.730 nan 8.280 nan 0.000 0.547 94 S N -1.249 114.508 115.700 0.095 0.000 2.835 94 S HA 0.210 4.680 4.470 -0.000 0.000 0.248 94 S C 0.232 174.893 174.600 0.102 0.000 1.070 94 S CA -0.494 57.761 58.200 0.092 0.000 1.090 94 S CB -0.517 62.747 63.200 0.107 0.000 0.978 94 S HN 0.154 nan 8.310 nan 0.000 0.510 95 S N 1.452 117.189 115.700 0.062 0.000 2.576 95 S HA 0.324 4.794 4.470 -0.000 0.000 0.272 95 S C 1.017 175.650 174.600 0.054 0.000 1.352 95 S CA 0.418 58.666 58.200 0.081 0.000 1.021 95 S CB 0.800 64.025 63.200 0.042 0.000 0.887 95 S HN 0.689 nan 8.310 nan 0.000 0.542 96 T N -1.215 113.370 114.554 0.051 0.000 3.003 96 T HA 0.394 4.744 4.350 -0.000 0.000 0.261 96 T C 0.440 175.146 174.700 0.010 0.000 1.003 96 T CA -0.541 61.571 62.100 0.020 0.000 0.917 96 T CB -0.124 68.748 68.868 0.006 0.000 1.084 96 T HN 0.675 nan 8.240 nan 0.000 0.522 97 R N 0.877 121.388 120.500 0.018 0.000 2.739 97 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 97 R C -3.215 173.089 176.300 0.006 0.000 1.010 97 R CA -2.006 54.098 56.100 0.007 0.000 0.897 97 R CB 1.143 31.451 30.300 0.012 0.000 1.236 97 R HN 0.034 nan 8.270 nan 0.000 0.466 98 P HA -0.018 nan 4.420 nan 0.000 0.265 98 P C -0.281 177.025 177.300 0.010 0.000 1.193 98 P CA -0.238 62.855 63.100 -0.012 0.000 0.765 98 P CB 0.531 32.218 31.700 -0.021 0.000 0.823 99 V N 4.005 123.933 119.914 0.023 0.000 2.788 99 V HA -0.058 4.061 4.120 -0.000 0.000 0.307 99 V C 0.058 176.164 176.094 0.020 0.000 1.069 99 V CA 0.580 62.908 62.300 0.047 0.000 1.173 99 V CB 0.077 31.954 31.823 0.090 0.000 0.925 99 V HN 0.466 nan 8.190 nan 0.000 0.492 100 Q N 4.654 124.458 119.800 0.007 0.000 2.307 100 Q HA 0.513 4.853 4.340 -0.000 0.000 0.262 100 Q C -0.975 175.008 176.000 -0.029 0.000 0.961 100 Q CA -0.675 55.123 55.803 -0.010 0.000 0.882 100 Q CB 2.221 30.952 28.738 -0.012 0.000 1.264 100 Q HN 0.660 nan 8.270 nan 0.000 0.446 101 V N 4.685 124.587 119.914 -0.020 0.000 2.432 101 V HA 0.139 4.259 4.120 -0.000 0.000 0.275 101 V C 0.727 176.801 176.094 -0.033 0.000 1.043 101 V CA -0.022 62.261 62.300 -0.029 0.000 0.925 101 V CB 1.057 32.879 31.823 -0.001 0.000 0.985 101 V HN 0.803 nan 8.190 nan 0.000 0.466 102 L N 3.563 124.755 121.223 -0.051 0.000 2.664 102 L HA 0.229 4.568 4.340 -0.000 0.000 0.233 102 L C 0.894 177.737 176.870 -0.045 0.000 1.113 102 L CA 0.251 55.065 54.840 -0.044 0.000 0.896 102 L CB 0.421 42.454 42.059 -0.044 0.000 1.163 102 L HN 0.788 nan 8.230 nan 0.000 0.497 103 S N -1.608 114.059 115.700 -0.055 0.000 2.671 103 S HA 0.701 5.171 4.470 -0.000 0.000 0.299 103 S C -2.728 171.857 174.600 -0.024 0.000 1.116 103 S CA -1.424 56.739 58.200 -0.063 0.000 0.912 103 S CB 1.407 64.532 63.200 -0.125 0.000 1.130 103 S HN -0.227 nan 8.310 nan 0.000 0.501 104 P HA 0.185 nan 4.420 nan 0.000 0.268 104 P C -1.045 176.299 177.300 0.074 0.000 1.208 104 P CA -0.061 63.053 63.100 0.022 0.000 0.777 104 P CB 0.127 31.836 31.700 0.014 0.000 0.875 105 Q N 1.752 121.627 119.800 0.124 0.000 2.571 105 Q HA 0.468 4.808 4.340 -0.000 0.000 0.243 105 Q C -0.661 175.440 176.000 0.170 0.000 1.055 105 Q CA -0.097 55.877 55.803 0.283 0.000 0.815 105 Q CB 0.420 29.313 28.738 0.258 0.000 1.151 105 Q HN 0.420 nan 8.270 nan 0.000 0.519 106 I N 1.034 121.731 120.570 0.210 0.000 2.533 106 I HA 0.630 4.800 4.170 -0.000 0.000 0.290 106 I C -0.503 175.697 176.117 0.137 0.000 1.056 106 I CA -0.889 60.468 61.300 0.096 0.000 1.057 106 I CB 2.019 40.061 38.000 0.071 0.000 1.240 106 I HN 0.385 nan 8.210 nan 0.000 0.423 107 A N 5.611 128.439 122.820 0.014 0.000 2.311 107 A HA 0.869 5.189 4.320 -0.000 0.000 0.334 107 A C -0.762 176.789 177.584 -0.056 0.000 1.139 107 A CA -0.564 51.472 52.037 -0.002 0.000 0.830 107 A CB 1.461 20.377 19.000 -0.141 0.000 1.234 107 A HN 0.428 nan 8.150 nan 0.000 0.483 108 V N 1.579 121.431 119.914 -0.104 0.000 2.384 108 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 108 V C -0.446 175.480 176.094 -0.281 0.000 1.020 108 V CA -0.431 61.769 62.300 -0.166 0.000 0.850 108 V CB 1.251 33.009 31.823 -0.108 0.000 0.987 108 V HN 0.606 nan 8.190 nan 0.000 0.436 109 V N 4.062 123.709 119.914 -0.444 0.000 2.459 109 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 109 V C 0.263 176.198 176.094 -0.266 0.000 1.029 109 V CA -0.248 61.773 62.300 -0.465 0.000 0.874 109 V CB 2.100 33.467 31.823 -0.760 0.000 0.985 109 V HN 0.937 nan 8.190 nan 0.000 0.438 110 T N 2.235 116.666 114.554 -0.205 0.000 2.918 110 T HA 0.311 4.660 4.350 -0.000 0.000 0.286 110 T C 1.058 175.393 174.700 -0.610 0.000 1.026 110 T CA -0.148 61.809 62.100 -0.239 0.000 1.031 110 T CB 1.203 69.911 68.868 -0.267 0.000 1.046 110 T HN 0.986 nan 8.240 nan 0.000 0.479 111 H N 0.603 119.067 119.070 -1.011 0.000 2.518 111 H HA -0.068 4.488 4.556 -0.000 0.000 0.289 111 H C 1.409 176.217 175.328 -0.867 0.000 1.051 111 H CA 1.679 56.641 56.048 -1.811 0.000 1.280 111 H CB -0.112 28.722 29.762 -1.548 0.000 1.380 111 H HN 0.539 nan 8.280 nan 0.000 0.566 112 D N -0.064 119.730 120.400 -1.010 0.000 2.363 112 D HA 0.039 4.679 4.640 -0.000 0.000 0.226 112 D C 1.670 177.765 176.300 -0.342 0.000 1.020 112 D CA 0.642 54.296 54.000 -0.576 0.000 0.892 112 D CB -0.447 40.037 40.800 -0.525 0.000 0.900 112 D HN 0.673 nan 8.370 nan 0.000 0.531 113 G N 0.141 108.746 108.800 -0.324 0.000 2.159 113 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.227 113 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.227 113 G C 0.255 175.030 174.900 -0.207 0.000 0.986 113 G CA 0.260 45.257 45.100 -0.171 0.000 0.651 113 G HN 0.781 nan 8.290 nan 0.000 0.523 114 S N -0.586 114.950 115.700 -0.275 0.000 2.565 114 S HA 0.757 5.226 4.470 -0.000 0.000 0.274 114 S C -0.011 174.354 174.600 -0.391 0.000 1.309 114 S CA -0.270 57.745 58.200 -0.307 0.000 1.043 114 S CB 2.721 65.763 63.200 -0.263 0.000 0.939 114 S HN 1.075 nan 8.310 nan 0.000 0.504 115 V N 3.930 123.483 119.914 -0.600 0.000 2.604 115 V HA 0.587 4.706 4.120 -0.000 0.000 0.305 115 V C -0.310 175.373 176.094 -0.685 0.000 1.043 115 V CA -0.745 61.099 62.300 -0.760 0.000 0.888 115 V CB 1.696 32.723 31.823 -1.326 0.000 0.995 115 V HN 1.043 nan 8.190 nan 0.000 0.429 116 M N 5.542 124.896 119.600 -0.410 0.000 2.259 116 M HA 0.701 5.181 4.480 -0.000 0.000 0.304 116 M C -2.357 173.928 176.300 -0.024 0.000 1.019 116 M CA -0.514 54.663 55.300 -0.204 0.000 0.922 116 M CB 1.779 34.299 32.600 -0.135 0.000 1.600 116 M HN 0.663 nan 8.290 nan 0.000 0.433 117 F N 7.022 126.903 119.950 -0.115 0.000 2.562 117 F HA 0.615 5.141 4.527 -0.000 0.000 0.319 117 F C -1.845 173.953 175.800 -0.003 0.000 1.154 117 F CA -1.184 56.805 58.000 -0.017 0.000 0.931 117 F CB 1.354 40.432 39.000 0.130 0.000 1.198 117 F HN 0.528 nan 8.300 nan 0.000 0.444 118 I N 8.241 128.592 120.570 -0.366 0.000 2.862 118 I HA 0.241 4.410 4.170 -0.000 0.000 0.285 118 I C -2.494 173.328 176.117 -0.491 0.000 1.339 118 I CA -1.568 59.492 61.300 -0.401 0.000 1.002 118 I CB 0.924 38.792 38.000 -0.220 0.000 1.618 118 I HN 0.308 nan 8.210 nan 0.000 0.593 119 P HA 0.231 nan 4.420 nan 0.000 0.276 119 P C -0.245 176.911 177.300 -0.240 0.000 1.230 119 P CA -0.078 62.755 63.100 -0.444 0.000 0.776 119 P CB 1.539 32.958 31.700 -0.469 0.000 0.888 120 A N 3.863 126.569 122.820 -0.190 0.000 2.331 120 A HA 0.416 4.736 4.320 -0.000 0.000 0.283 120 A C 0.009 177.509 177.584 -0.140 0.000 1.142 120 A CA -0.223 51.773 52.037 -0.069 0.000 0.812 120 A CB 0.284 19.271 19.000 -0.022 0.000 1.074 120 A HN 0.604 nan 8.150 nan 0.000 0.497 121 Q N 0.357 119.980 119.800 -0.294 0.000 2.379 121 Q HA 0.455 4.794 4.340 -0.000 0.000 0.278 121 Q C -0.884 174.861 176.000 -0.425 0.000 1.068 121 Q CA -0.750 54.840 55.803 -0.356 0.000 0.816 121 Q CB 2.936 31.431 28.738 -0.404 0.000 1.387 121 Q HN 0.785 nan 8.270 nan 0.000 0.413 122 R N 1.951 122.329 120.500 -0.203 0.000 2.338 122 R HA 0.564 4.903 4.340 -0.000 0.000 0.317 122 R C -1.697 174.603 176.300 0.001 0.000 0.968 122 R CA -0.567 55.472 56.100 -0.101 0.000 0.849 122 R CB 0.792 31.067 30.300 -0.040 0.000 1.128 122 R HN 0.512 nan 8.270 nan 0.000 0.448 123 L N 2.768 124.064 121.223 0.121 0.000 2.385 123 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 123 L C -1.166 175.857 176.870 0.256 0.000 0.990 123 L CA -0.042 54.940 54.840 0.236 0.000 0.821 123 L CB 2.426 44.745 42.059 0.432 0.000 1.279 123 L HN 0.546 nan 8.230 nan 0.000 0.412 124 S N 5.099 120.912 115.700 0.188 0.000 2.457 124 S HA 0.756 5.225 4.470 -0.000 0.000 0.289 124 S C -0.770 173.960 174.600 0.217 0.000 1.163 124 S CA -0.325 57.965 58.200 0.150 0.000 1.078 124 S CB 0.409 63.642 63.200 0.055 0.000 0.987 124 S HN 0.491 nan 8.310 nan 0.000 0.482 125 F N -0.080 119.870 119.950 -0.001 0.000 2.643 125 F HA 0.666 5.193 4.527 -0.000 0.000 0.314 125 F C -0.781 175.010 175.800 -0.015 0.000 1.096 125 F CA -1.651 56.337 58.000 -0.019 0.000 0.953 125 F CB 0.962 39.934 39.000 -0.046 0.000 1.345 125 F HN 0.267 nan 8.300 nan 0.000 0.468 126 M N 3.103 122.675 119.600 -0.045 0.000 2.307 126 M HA 0.319 4.799 4.480 -0.000 0.000 0.346 126 M C -0.746 175.423 176.300 -0.218 0.000 1.552 126 M CA 0.199 55.430 55.300 -0.115 0.000 1.116 126 M CB 0.248 32.861 32.600 0.021 0.000 1.889 126 M HN 0.720 nan 8.290 nan 0.000 0.460 127 c N 3.992 122.419 118.600 -0.288 0.000 2.989 127 c HA 0.307 4.877 4.570 -0.000 0.000 0.397 127 c C -1.262 172.755 174.090 -0.121 0.000 1.022 127 c CA -0.978 55.217 56.329 -0.224 0.000 1.232 127 c CB 1.472 43.695 42.510 -0.480 0.000 1.638 127 c HN 0.871 nan 8.230 nan 0.000 0.534 128 D N 6.700 127.070 120.400 -0.051 0.000 2.380 128 D HA 0.377 5.017 4.640 -0.000 0.000 0.230 128 D C -1.380 174.899 176.300 -0.036 0.000 1.154 128 D CA -1.760 52.216 54.000 -0.039 0.000 0.859 128 D CB 1.533 42.317 40.800 -0.027 0.000 1.045 128 D HN 0.547 nan 8.370 nan 0.000 0.495 129 P HA 0.057 nan 4.420 nan 0.000 0.256 129 P C -0.121 177.124 177.300 -0.092 0.000 1.384 129 P CA -0.255 62.812 63.100 -0.055 0.000 0.879 129 P CB -0.157 31.547 31.700 0.007 0.000 1.403 130 T N 1.008 115.522 114.554 -0.066 0.000 2.866 130 T HA 0.271 4.621 4.350 -0.000 0.000 0.293 130 T C 1.500 176.143 174.700 -0.095 0.000 1.005 130 T CA 1.711 63.774 62.100 -0.061 0.000 1.162 130 T CB -0.257 68.587 68.868 -0.042 0.000 0.968 130 T HN 0.404 nan 8.240 nan 0.000 0.530 131 G N 2.240 110.989 108.800 -0.085 0.000 2.179 131 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 131 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 131 G C 1.041 175.861 174.900 -0.133 0.000 0.990 131 G CA 0.106 45.148 45.100 -0.097 0.000 0.646 131 G HN 0.674 nan 8.290 nan 0.000 0.517 132 V N 1.989 121.809 119.914 -0.156 0.000 2.594 132 V HA -0.007 4.113 4.120 -0.000 0.000 0.253 132 V C 1.829 177.911 176.094 -0.020 0.000 1.069 132 V CA 2.681 64.889 62.300 -0.154 0.000 1.082 132 V CB -0.142 31.622 31.823 -0.099 0.000 0.680 132 V HN 0.663 nan 8.190 nan 0.000 0.469 133 D N 0.048 120.444 120.400 -0.007 0.000 2.889 133 D HA 0.139 4.779 4.640 -0.000 0.000 0.243 133 D C 0.245 176.538 176.300 -0.011 0.000 1.270 133 D CA 0.501 54.505 54.000 0.008 0.000 0.838 133 D CB -0.034 40.775 40.800 0.015 0.000 1.040 133 D HN 0.551 nan 8.370 nan 0.000 0.480 134 S N -2.057 113.627 115.700 -0.026 0.000 2.627 134 S HA 0.313 4.783 4.470 -0.000 0.000 0.283 134 S C 0.804 175.388 174.600 -0.027 0.000 1.127 134 S CA -0.843 57.340 58.200 -0.028 0.000 0.863 134 S CB 2.504 65.681 63.200 -0.038 0.000 1.121 134 S HN -0.012 nan 8.310 nan 0.000 0.479 135 E N 0.556 120.743 120.200 -0.021 0.000 2.085 135 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 135 E C 1.275 177.861 176.600 -0.024 0.000 0.994 135 E CA 1.494 57.884 56.400 -0.017 0.000 0.801 135 E CB -0.080 29.612 29.700 -0.013 0.000 0.743 135 E HN 0.800 nan 8.360 nan 0.000 0.453 136 E N -0.508 119.671 120.200 -0.033 0.000 2.478 136 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 136 E C 0.711 177.271 176.600 -0.066 0.000 1.045 136 E CA 0.138 56.515 56.400 -0.039 0.000 0.868 136 E CB 0.480 30.159 29.700 -0.035 0.000 0.885 136 E HN 0.370 nan 8.360 nan 0.000 0.505 137 G N 1.167 109.913 108.800 -0.091 0.000 2.750 137 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.228 137 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.228 137 G C -0.231 174.521 174.900 -0.247 0.000 1.367 137 G CA -0.493 44.503 45.100 -0.174 0.000 0.871 137 G HN 0.400 nan 8.290 nan 0.000 0.560 138 A N -1.148 121.382 122.820 -0.483 0.000 2.282 138 A HA 0.914 5.233 4.320 -0.000 0.000 0.319 138 A C 0.337 177.702 177.584 -0.364 0.000 1.121 138 A CA 0.684 52.434 52.037 -0.479 0.000 0.836 138 A CB 1.420 19.986 19.000 -0.722 0.000 1.146 138 A HN 1.610 nan 8.150 nan 0.000 0.494 139 T N 0.500 114.975 114.554 -0.132 0.000 2.879 139 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 139 T C -0.913 173.856 174.700 0.115 0.000 0.993 139 T CA -0.181 61.935 62.100 0.027 0.000 0.975 139 T CB 0.737 69.613 68.868 0.014 0.000 0.981 139 T HN 0.739 nan 8.240 nan 0.000 0.439 140 c N 2.288 121.034 118.600 0.244 0.000 2.889 140 c HA 1.021 5.591 4.570 -0.000 0.000 0.307 140 c C -0.174 174.056 174.090 0.234 0.000 1.251 140 c CA -0.505 55.989 56.329 0.275 0.000 1.593 140 c CB 1.385 44.130 42.510 0.393 0.000 2.104 140 c HN 1.084 nan 8.230 nan 0.000 0.476 141 A N 0.673 123.634 122.820 0.234 0.000 2.572 141 A HA 0.890 5.209 4.320 -0.000 0.000 0.295 141 A C -1.580 176.014 177.584 0.017 0.000 1.072 141 A CA -0.467 51.613 52.037 0.072 0.000 0.691 141 A CB 1.652 20.678 19.000 0.043 0.000 1.291 141 A HN 1.490 nan 8.150 nan 0.000 0.404 142 V N 1.673 121.461 119.914 -0.211 0.000 2.817 142 V HA 0.515 4.635 4.120 -0.000 0.000 0.303 142 V C -1.248 174.616 176.094 -0.384 0.000 1.151 142 V CA -0.713 61.368 62.300 -0.366 0.000 0.929 142 V CB 1.970 33.296 31.823 -0.828 0.000 1.030 142 V HN 0.916 nan 8.190 nan 0.000 0.427 143 K N 5.816 126.003 120.400 -0.354 0.000 2.172 143 K HA 0.607 4.927 4.320 -0.000 0.000 0.276 143 K C -1.437 174.729 176.600 -0.723 0.000 1.013 143 K CA -0.084 55.984 56.287 -0.365 0.000 0.913 143 K CB 1.434 33.787 32.500 -0.245 0.000 1.055 143 K HN 0.540 nan 8.250 nan 0.000 0.461 144 F N 0.472 120.167 119.950 -0.424 0.000 2.520 144 F HA 0.596 5.122 4.527 -0.001 0.000 0.322 144 F C 0.709 176.313 175.800 -0.328 0.000 1.103 144 F CA -0.362 57.450 58.000 -0.313 0.000 0.926 144 F CB 2.469 41.470 39.000 0.002 0.000 1.154 144 F HN 0.655 nan 8.300 nan 0.000 0.453 145 G N 0.372 109.132 108.800 -0.066 0.000 2.550 145 G HA2 0.376 4.336 3.960 -0.000 0.000 0.293 145 G HA3 0.376 4.336 3.960 -0.000 0.000 0.293 145 G C -1.553 173.608 174.900 0.435 0.000 1.402 145 G CA -0.909 44.302 45.100 0.185 0.000 0.784 145 G HN 0.580 nan 8.290 nan 0.000 0.482 146 S N -0.440 115.517 115.700 0.428 0.000 2.549 146 S HA 0.065 4.534 4.470 -0.000 0.000 0.286 146 S C 1.070 176.002 174.600 0.553 0.000 1.314 146 S CA 0.008 58.486 58.200 0.464 0.000 1.062 146 S CB 0.198 63.661 63.200 0.439 0.000 0.865 146 S HN 0.560 nan 8.310 nan 0.000 0.498 147 W N 4.347 125.810 121.300 0.272 0.000 2.409 147 W HA -0.040 4.620 4.660 -0.001 0.000 0.299 147 W C 1.463 178.054 176.519 0.120 0.000 1.203 147 W CA 1.624 59.051 57.345 0.136 0.000 1.298 147 W CB -0.032 29.465 29.460 0.062 0.000 1.127 147 W HN 0.735 nan 8.180 nan 0.000 0.528 148 V N -3.288 116.745 119.914 0.199 0.000 3.604 148 V HA 0.246 4.366 4.120 -0.000 0.000 0.277 148 V C -0.498 175.557 176.094 -0.064 0.000 1.399 148 V CA -0.148 62.150 62.300 -0.004 0.000 1.034 148 V CB -0.853 30.908 31.823 -0.104 0.000 0.824 148 V HN -0.033 nan 8.190 nan 0.000 0.439 149 Y N 2.767 123.171 120.300 0.173 0.000 2.326 149 Y HA 0.693 5.243 4.550 -0.001 0.000 0.337 149 Y C 1.161 176.900 175.900 -0.268 0.000 1.023 149 Y CA 0.032 58.144 58.100 0.020 0.000 1.143 149 Y CB 1.527 40.035 38.460 0.080 0.000 1.183 149 Y HN 0.327 nan 8.280 nan 0.000 0.485 150 S N 0.872 116.312 115.700 -0.433 0.000 2.661 150 S HA 0.292 4.762 4.470 -0.000 0.000 0.265 150 S C 1.539 175.902 174.600 -0.395 0.000 1.225 150 S CA -0.272 57.321 58.200 -1.011 0.000 0.986 150 S CB 0.874 63.479 63.200 -0.991 0.000 1.008 150 S HN 0.909 nan 8.310 nan 0.000 0.565 151 G N -0.408 108.161 108.800 -0.385 0.000 2.535 151 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.218 151 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.218 151 G C 0.730 175.680 174.900 0.083 0.000 1.122 151 G CA 0.168 45.201 45.100 -0.111 0.000 0.769 151 G HN 0.586 nan 8.290 nan 0.000 0.549 152 F N 0.788 120.682 119.950 -0.093 0.000 2.293 152 F HA 0.122 4.648 4.527 -0.001 0.000 0.300 152 F C 2.361 178.145 175.800 -0.027 0.000 1.086 152 F CA 0.800 58.773 58.000 -0.044 0.000 1.375 152 F CB -0.147 38.834 39.000 -0.033 0.000 1.045 152 F HN 0.240 nan 8.300 nan 0.000 0.516 153 E N -0.940 119.359 120.200 0.165 0.000 2.354 153 E HA 0.268 4.618 4.350 -0.000 0.000 0.203 153 E C 0.242 176.834 176.600 -0.014 0.000 0.841 153 E CA 0.302 56.751 56.400 0.082 0.000 1.046 153 E CB 0.805 30.614 29.700 0.182 0.000 1.040 153 E HN 0.050 nan 8.360 nan 0.000 0.504 154 I N 1.793 122.374 120.570 0.019 0.000 2.382 154 I HA 0.263 4.432 4.170 -0.000 0.000 0.286 154 I C -0.824 175.324 176.117 0.051 0.000 1.002 154 I CA -0.761 60.550 61.300 0.019 0.000 1.135 154 I CB 1.470 39.505 38.000 0.058 0.000 1.288 154 I HN 0.006 nan 8.210 nan 0.000 0.448 155 D N 6.542 126.973 120.400 0.052 0.000 2.268 155 D HA 0.644 5.284 4.640 -0.000 0.000 0.249 155 D C -0.831 175.514 176.300 0.074 0.000 1.008 155 D CA -0.198 53.838 54.000 0.060 0.000 0.939 155 D CB 1.955 42.786 40.800 0.052 0.000 1.170 155 D HN 0.272 nan 8.370 nan 0.000 0.468 156 L N 1.196 122.464 121.223 0.076 0.000 2.323 156 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 156 L C -0.047 176.862 176.870 0.065 0.000 1.012 156 L CA -0.853 54.035 54.840 0.080 0.000 0.820 156 L CB 2.005 44.119 42.059 0.092 0.000 1.334 156 L HN 0.405 nan 8.230 nan 0.000 0.427 157 K N -0.667 119.769 120.400 0.060 0.000 2.555 157 K HA 0.729 5.049 4.320 -0.000 0.000 0.279 157 K C -1.221 175.402 176.600 0.039 0.000 0.986 157 K CA -0.806 55.509 56.287 0.047 0.000 0.880 157 K CB 2.124 34.648 32.500 0.040 0.000 1.474 157 K HN 0.553 nan 8.250 nan 0.000 0.433 158 T N -1.972 112.602 114.554 0.033 0.000 2.912 158 T HA 0.292 4.642 4.350 -0.000 0.000 0.288 158 T C -0.131 174.579 174.700 0.017 0.000 1.030 158 T CA -0.678 61.437 62.100 0.024 0.000 1.020 158 T CB 1.503 70.391 68.868 0.034 0.000 1.056 158 T HN 0.509 nan 8.240 nan 0.000 0.480 159 D N 0.615 121.020 120.400 0.008 0.000 2.194 159 D HA 0.112 4.752 4.640 -0.000 0.000 0.204 159 D C 0.839 177.144 176.300 0.009 0.000 0.964 159 D CA 1.172 55.175 54.000 0.006 0.000 0.846 159 D CB 0.393 41.192 40.800 -0.001 0.000 0.962 159 D HN 0.703 nan 8.370 nan 0.000 0.490 160 T N -0.375 114.186 114.554 0.012 0.000 2.883 160 T HA 0.171 4.521 4.350 -0.000 0.000 0.301 160 T C -0.649 174.064 174.700 0.021 0.000 1.158 160 T CA -0.753 61.356 62.100 0.015 0.000 1.007 160 T CB 1.853 70.729 68.868 0.013 0.000 1.186 160 T HN -0.132 nan 8.240 nan 0.000 0.499 161 D N 1.813 122.225 120.400 0.019 0.000 2.340 161 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 161 D C 0.007 176.319 176.300 0.019 0.000 1.039 161 D CA 0.112 54.125 54.000 0.022 0.000 0.866 161 D CB 0.294 41.104 40.800 0.018 0.000 0.913 161 D HN 0.308 nan 8.370 nan 0.000 0.523 162 Q N 1.037 120.848 119.800 0.018 0.000 2.331 162 Q HA 0.278 4.618 4.340 -0.000 0.000 0.257 162 Q C -0.179 175.835 176.000 0.023 0.000 0.957 162 Q CA -0.730 55.082 55.803 0.015 0.000 0.923 162 Q CB 2.260 31.004 28.738 0.011 0.000 1.212 162 Q HN 0.014 nan 8.270 nan 0.000 0.443 163 V N 2.658 122.584 119.914 0.021 0.000 2.694 163 V HA -0.124 3.995 4.120 -0.000 0.000 0.306 163 V C 0.587 176.700 176.094 0.032 0.000 1.054 163 V CA 0.050 62.372 62.300 0.036 0.000 1.161 163 V CB 0.493 32.324 31.823 0.014 0.000 0.916 163 V HN 0.652 nan 8.190 nan 0.000 0.490 164 D N 4.483 124.909 120.400 0.045 0.000 2.346 164 D HA 0.112 4.752 4.640 -0.000 0.000 0.260 164 D C 0.473 176.801 176.300 0.046 0.000 1.252 164 D CA 0.283 54.307 54.000 0.040 0.000 0.895 164 D CB 0.512 41.337 40.800 0.041 0.000 1.097 164 D HN 0.465 nan 8.370 nan 0.000 0.489 165 L N 2.992 124.241 121.223 0.043 0.000 2.769 165 L HA 0.053 4.393 4.340 -0.000 0.000 0.240 165 L C 2.034 178.958 176.870 0.090 0.000 1.163 165 L CA -0.044 54.836 54.840 0.066 0.000 0.962 165 L CB -0.025 42.041 42.059 0.013 0.000 1.258 165 L HN 0.397 nan 8.230 nan 0.000 0.513 166 S N -1.850 113.889 115.700 0.064 0.000 2.447 166 S HA -0.087 4.382 4.470 -0.000 0.000 0.233 166 S C 1.552 176.192 174.600 0.068 0.000 1.006 166 S CA 1.010 59.246 58.200 0.061 0.000 0.957 166 S CB -0.067 63.161 63.200 0.047 0.000 0.773 166 S HN 0.296 nan 8.310 nan 0.000 0.507 167 S N 0.008 115.743 115.700 0.060 0.000 2.568 167 S HA 0.325 4.794 4.470 -0.000 0.000 0.232 167 S C -0.248 174.377 174.600 0.043 0.000 0.975 167 S CA -0.724 57.493 58.200 0.028 0.000 0.949 167 S CB -0.244 62.923 63.200 -0.054 0.000 0.829 167 S HN 0.631 nan 8.310 nan 0.000 0.479 168 Y N 2.675 122.979 120.300 0.007 0.000 2.526 168 Y HA 0.136 4.685 4.550 -0.000 0.000 0.330 168 Y C 0.098 176.057 175.900 0.099 0.000 1.156 168 Y CA -0.824 57.300 58.100 0.039 0.000 1.419 168 Y CB 0.123 38.603 38.460 0.032 0.000 1.250 168 Y HN 0.281 nan 8.280 nan 0.000 0.540 169 Y N 6.384 126.296 120.300 -0.647 0.000 2.677 169 Y HA 0.196 4.746 4.550 -0.000 0.000 0.335 169 Y C 0.967 176.763 175.900 -0.173 0.000 1.162 169 Y CA -0.439 57.440 58.100 -0.369 0.000 1.483 169 Y CB 0.445 38.669 38.460 -0.392 0.000 1.209 169 Y HN 0.787 nan 8.280 nan 0.000 0.528 170 A N 3.617 126.275 122.820 -0.269 0.000 2.070 170 A HA -0.085 4.234 4.320 -0.000 0.000 0.220 170 A C 1.713 179.034 177.584 -0.438 0.000 1.159 170 A CA 1.663 53.561 52.037 -0.231 0.000 0.656 170 A CB -0.264 18.673 19.000 -0.105 0.000 0.800 170 A HN 0.625 nan 8.150 nan 0.000 0.453 171 S N -0.423 114.640 115.700 -1.063 0.000 2.664 171 S HA 0.230 4.699 4.470 -0.000 0.000 0.245 171 S C 0.501 174.678 174.600 -0.705 0.000 1.019 171 S CA -0.075 57.653 58.200 -0.787 0.000 0.996 171 S CB -0.051 62.810 63.200 -0.565 0.000 0.878 171 S HN 0.507 nan 8.310 nan 0.000 0.493 172 S N 1.811 117.151 115.700 -0.599 0.000 2.566 172 S HA 0.066 4.536 4.470 -0.000 0.000 0.280 172 S C 1.437 176.006 174.600 -0.051 0.000 1.343 172 S CA -0.134 58.034 58.200 -0.053 0.000 1.036 172 S CB 0.404 63.663 63.200 0.098 0.000 0.866 172 S HN 0.208 nan 8.310 nan 0.000 0.526 173 K N 2.000 122.358 120.400 -0.070 0.000 2.280 173 K HA -0.048 4.271 4.320 -0.000 0.000 0.202 173 K C -0.331 175.929 176.600 -0.567 0.000 1.047 173 K CA 1.247 57.328 56.287 -0.344 0.000 0.942 173 K CB -0.300 31.894 32.500 -0.509 0.000 0.739 173 K HN 0.642 nan 8.250 nan 0.000 0.457 174 Y N 1.166 121.574 120.300 0.180 0.000 2.376 174 Y HA 0.192 4.741 4.550 -0.000 0.000 0.340 174 Y C 0.187 176.237 175.900 0.250 0.000 0.965 174 Y CA -1.516 56.727 58.100 0.238 0.000 1.078 174 Y CB 1.317 39.966 38.460 0.314 0.000 1.193 174 Y HN -0.015 nan 8.280 nan 0.000 0.452 175 E N 2.748 123.124 120.200 0.295 0.000 2.231 175 E HA 0.500 4.850 4.350 -0.000 0.000 0.277 175 E C -0.979 175.675 176.600 0.090 0.000 0.999 175 E CA -0.812 55.684 56.400 0.160 0.000 0.827 175 E CB 1.502 31.256 29.700 0.090 0.000 1.101 175 E HN 0.341 nan 8.360 nan 0.000 0.393 176 I N 3.874 124.361 120.570 -0.138 0.000 2.371 176 I HA 0.032 4.202 4.170 -0.000 0.000 0.290 176 I C 1.050 177.130 176.117 -0.063 0.000 1.028 176 I CA -0.317 60.891 61.300 -0.155 0.000 1.345 176 I CB 0.653 38.397 38.000 -0.428 0.000 1.407 176 I HN 0.789 nan 8.210 nan 0.000 0.501 177 L N 4.250 125.473 121.223 0.000 0.000 2.253 177 L HA 0.089 4.429 4.340 -0.000 0.000 0.205 177 L C 0.647 177.511 176.870 -0.010 0.000 1.078 177 L CA 0.579 55.418 54.840 -0.001 0.000 0.805 177 L CB -0.118 41.947 42.059 0.011 0.000 0.963 177 L HN 0.795 nan 8.230 nan 0.000 0.459 178 S N -1.048 114.649 115.700 -0.005 0.000 2.552 178 S HA 0.769 5.239 4.470 -0.000 0.000 0.272 178 S C -1.054 173.539 174.600 -0.012 0.000 1.150 178 S CA -0.469 57.724 58.200 -0.011 0.000 0.849 178 S CB 2.423 65.622 63.200 -0.002 0.000 1.113 178 S HN 0.099 nan 8.310 nan 0.000 0.458 179 A N 1.555 124.362 122.820 -0.023 0.000 2.442 179 A HA 0.837 5.157 4.320 -0.000 0.000 0.284 179 A C -0.247 177.322 177.584 -0.024 0.000 1.058 179 A CA -0.282 51.736 52.037 -0.031 0.000 0.738 179 A CB 0.997 19.966 19.000 -0.052 0.000 1.242 179 A HN 1.752 nan 8.150 nan 0.000 0.421 180 T N -0.186 114.353 114.554 -0.026 0.000 2.916 180 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 180 T C -0.793 173.890 174.700 -0.028 0.000 1.055 180 T CA -0.674 61.417 62.100 -0.015 0.000 1.009 180 T CB 1.713 70.578 68.868 -0.005 0.000 1.118 180 T HN 0.995 nan 8.240 nan 0.000 0.497 181 Q N 0.570 120.370 119.800 0.001 0.000 2.294 181 Q HA 0.582 4.922 4.340 -0.000 0.000 0.264 181 Q C -1.599 174.422 176.000 0.035 0.000 0.992 181 Q CA -0.870 54.945 55.803 0.019 0.000 0.747 181 Q CB 1.678 30.474 28.738 0.096 0.000 1.262 181 Q HN 0.620 nan 8.270 nan 0.000 0.452 182 T N 2.215 116.786 114.554 0.029 0.000 2.840 182 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 182 T C -0.591 174.134 174.700 0.041 0.000 0.991 182 T CA -0.707 61.412 62.100 0.031 0.000 0.964 182 T CB 1.536 70.416 68.868 0.020 0.000 0.954 182 T HN 0.567 nan 8.240 nan 0.000 0.438 183 R N 2.703 123.230 120.500 0.045 0.000 2.590 183 R HA 0.225 4.565 4.340 -0.000 0.000 0.274 183 R C -0.545 175.781 176.300 0.042 0.000 1.061 183 R CA 0.221 56.351 56.100 0.050 0.000 1.081 183 R CB 0.459 30.788 30.300 0.048 0.000 0.984 183 R HN 0.640 nan 8.270 nan 0.000 0.448 184 Q N 2.450 122.279 119.800 0.049 0.000 2.389 184 Q HA 0.389 4.729 4.340 -0.000 0.000 0.277 184 Q C -1.447 174.578 176.000 0.042 0.000 1.082 184 Q CA -1.108 54.720 55.803 0.041 0.000 0.810 184 Q CB 3.014 31.780 28.738 0.047 0.000 1.374 184 Q HN 0.404 nan 8.270 nan 0.000 0.422 185 V N 1.565 121.488 119.914 0.014 0.000 2.357 185 V HA 0.416 4.535 4.120 -0.000 0.000 0.284 185 V C -0.529 175.523 176.094 -0.070 0.000 1.018 185 V CA -0.753 61.536 62.300 -0.018 0.000 0.841 185 V CB 1.101 32.905 31.823 -0.032 0.000 0.991 185 V HN 0.684 nan 8.190 nan 0.000 0.437 186 Q N 2.583 122.310 119.800 -0.123 0.000 2.397 186 Q HA 0.608 4.948 4.340 -0.000 0.000 0.275 186 Q C -1.394 174.321 176.000 -0.476 0.000 1.090 186 Q CA -0.891 54.738 55.803 -0.290 0.000 0.809 186 Q CB 2.808 31.310 28.738 -0.392 0.000 1.362 186 Q HN 0.804 nan 8.270 nan 0.000 0.431 187 H N 0.060 118.899 119.070 -0.385 0.000 2.467 187 H HA 0.415 4.971 4.556 -0.000 0.000 0.331 187 H C -1.249 173.716 175.328 -0.606 0.000 1.120 187 H CA -0.092 55.756 56.048 -0.333 0.000 1.270 187 H CB 0.930 30.599 29.762 -0.155 0.000 1.466 187 H HN 0.440 nan 8.280 nan 0.000 0.504 188 Y N -0.017 120.337 120.300 0.089 0.000 2.446 188 Y HA 0.107 4.656 4.550 -0.000 0.000 0.345 188 Y C 1.283 177.175 175.900 -0.014 0.000 0.984 188 Y CA -0.691 57.395 58.100 -0.023 0.000 1.058 188 Y CB 1.978 40.340 38.460 -0.163 0.000 1.220 188 Y HN 0.717 nan 8.280 nan 0.000 0.455 189 S N -0.945 114.819 115.700 0.107 0.000 2.474 189 S HA -0.206 4.263 4.470 -0.000 0.000 0.235 189 S C 1.931 176.546 174.600 0.025 0.000 0.997 189 S CA 0.875 59.099 58.200 0.041 0.000 0.949 189 S CB -0.852 62.361 63.200 0.022 0.000 0.766 189 S HN 0.946 nan 8.310 nan 0.000 0.517 190 C N 1.879 121.190 119.300 0.019 0.000 2.413 190 C HA 0.080 4.540 4.460 -0.000 0.000 0.277 190 C C 1.037 176.019 174.990 -0.012 0.000 1.265 190 C CA 0.024 59.024 59.018 -0.030 0.000 1.752 190 C CB -1.908 25.765 27.740 -0.112 0.000 1.998 190 C HN 0.787 nan 8.230 nan 0.000 0.489 191 C N -1.375 117.945 119.300 0.032 0.000 2.891 191 C HA 0.484 4.944 4.460 -0.000 0.000 0.342 191 C C -1.285 173.779 174.990 0.123 0.000 1.126 191 C CA -0.859 58.197 59.018 0.062 0.000 1.322 191 C CB 0.740 28.512 27.740 0.052 0.000 1.763 191 C HN 0.360 nan 8.230 nan 0.000 0.491 192 P HA 0.002 nan 4.420 nan 0.000 0.233 192 P C 0.094 177.484 177.300 0.150 0.000 1.167 192 P CA 1.123 64.275 63.100 0.088 0.000 0.770 192 P CB 0.522 32.255 31.700 0.055 0.000 0.837 193 E N 1.976 122.212 120.200 0.061 0.000 2.231 193 E HA 0.311 4.661 4.350 -0.000 0.000 0.277 193 E C -2.342 174.129 176.600 -0.215 0.000 0.999 193 E CA -2.655 53.590 56.400 -0.258 0.000 0.827 193 E CB 0.703 29.988 29.700 -0.692 0.000 1.101 193 E HN 0.175 nan 8.360 nan 0.000 0.393 194 P HA 0.038 nan 4.420 nan 0.000 0.275 194 P C -1.297 175.822 177.300 -0.303 0.000 1.227 194 P CA 0.178 62.895 63.100 -0.638 0.000 0.781 194 P CB 0.410 31.720 31.700 -0.651 0.000 0.906 195 Y N 1.584 121.778 120.300 -0.176 0.000 2.420 195 Y HA 0.390 4.940 4.550 -0.000 0.000 0.334 195 Y C 0.755 176.686 175.900 0.052 0.000 1.094 195 Y CA -1.115 56.995 58.100 0.017 0.000 1.126 195 Y CB 1.484 40.053 38.460 0.182 0.000 1.217 195 Y HN 0.144 nan 8.280 nan 0.000 0.462 196 I N 2.384 123.075 120.570 0.201 0.000 2.460 196 I HA 0.300 4.470 4.170 -0.000 0.000 0.298 196 I C -0.589 175.659 176.117 0.218 0.000 0.989 196 I CA -0.978 60.417 61.300 0.157 0.000 1.173 196 I CB 1.111 39.169 38.000 0.097 0.000 1.338 196 I HN 0.705 nan 8.210 nan 0.000 0.456 197 D N 3.543 124.037 120.400 0.156 0.000 2.552 197 D HA 0.598 5.238 4.640 -0.000 0.000 0.239 197 D C -1.304 175.042 176.300 0.075 0.000 1.139 197 D CA -0.628 53.424 54.000 0.086 0.000 0.914 197 D CB 1.968 42.769 40.800 0.002 0.000 1.461 197 D HN 0.120 nan 8.370 nan 0.000 0.462 198 V N 1.158 121.123 119.914 0.085 0.000 2.417 198 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 198 V C -0.543 175.600 176.094 0.082 0.000 1.024 198 V CA -0.828 61.537 62.300 0.107 0.000 0.861 198 V CB 1.153 33.079 31.823 0.172 0.000 0.985 198 V HN 0.635 nan 8.190 nan 0.000 0.436 199 N N 4.147 122.867 118.700 0.033 0.000 2.426 199 N HA 0.349 5.089 4.740 -0.000 0.000 0.257 199 N C -0.944 174.534 175.510 -0.053 0.000 1.002 199 N CA -0.399 52.643 53.050 -0.013 0.000 0.942 199 N CB 1.243 39.728 38.487 -0.003 0.000 1.112 199 N HN 0.578 nan 8.380 nan 0.000 0.499 200 L N 5.104 126.250 121.223 -0.128 0.000 2.260 200 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 200 L C -1.233 175.539 176.870 -0.165 0.000 1.057 200 L CA -0.409 54.287 54.840 -0.240 0.000 0.811 200 L CB 0.877 42.641 42.059 -0.493 0.000 1.184 200 L HN 0.278 nan 8.230 nan 0.000 0.429 201 V N 6.118 125.973 119.914 -0.097 0.000 2.444 201 V HA 0.557 4.676 4.120 -0.000 0.000 0.294 201 V C -0.491 175.598 176.094 -0.008 0.000 1.022 201 V CA -0.640 61.642 62.300 -0.029 0.000 0.850 201 V CB 1.835 33.656 31.823 -0.004 0.000 0.992 201 V HN 0.509 nan 8.190 nan 0.000 0.426 202 V N 5.215 125.160 119.914 0.052 0.000 2.487 202 V HA 0.507 4.626 4.120 -0.000 0.000 0.298 202 V C -0.258 175.977 176.094 0.235 0.000 1.028 202 V CA -0.945 61.411 62.300 0.094 0.000 0.860 202 V CB 2.046 33.896 31.823 0.045 0.000 0.991 202 V HN 0.817 nan 8.190 nan 0.000 0.427 203 K N 5.504 126.014 120.400 0.183 0.000 2.274 203 K HA 0.756 5.076 4.320 -0.000 0.000 0.262 203 K C -1.085 175.650 176.600 0.225 0.000 0.961 203 K CA -0.309 56.072 56.287 0.157 0.000 0.833 203 K CB 1.770 34.299 32.500 0.047 0.000 1.102 203 K HN 0.654 nan 8.250 nan 0.000 0.436 204 F N -0.022 119.923 119.950 -0.008 0.000 2.645 204 F HA 0.657 5.183 4.527 -0.000 0.000 0.310 204 F C -0.960 174.876 175.800 0.059 0.000 1.102 204 F CA -1.329 56.680 58.000 0.015 0.000 0.952 204 F CB 1.485 40.493 39.000 0.014 0.000 1.326 204 F HN 0.435 nan 8.300 nan 0.000 0.456 205 R N 0.277 120.893 120.500 0.194 0.000 2.764 205 R HA 0.478 4.817 4.340 -0.000 0.000 0.270 205 R C -1.624 174.856 176.300 0.300 0.000 1.014 205 R CA -1.001 55.173 56.100 0.124 0.000 0.904 205 R CB 1.813 32.131 30.300 0.030 0.000 1.236 205 R HN 0.790 nan 8.270 nan 0.000 0.466 206 E N 1.860 122.201 120.200 0.235 0.000 2.415 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.263 206 E C -0.190 176.428 176.600 0.030 0.000 0.995 206 E CA 0.098 56.558 56.400 0.099 0.000 0.915 206 E CB 0.959 30.689 29.700 0.051 0.000 0.951 206 E HN 0.263 nan 8.360 nan 0.000 0.449 207 R N 0.000 120.480 120.500 -0.033 0.000 2.786 207 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 207 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 207 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535