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 2a71_1_B DATA FIRST_RESID 9 DATA SEQUENCE ASKLSSDYSL PDLINTRKVP NNWQTGEQAS LEEGRIVLTS NQNSKGSLWL DATA SEQUENCE KQGFDLKDSF TMEWTFRSVG YSGQTDGGIS FWFVQDSNIP RDKQLYNGPV DATA SEQUENCE NYDGLQLLVD NNGPLGPTLR GQLNDGQKPV DKTKIYDQSF AScLMGYQDS DATA SEQUENCE SVPSTIRVTY DLEDDNLLKV QVDNKVcFQT RKVRFPSGSY RIGVTAQNGA DATA SEQUENCE VNNNAESFEI FKMQFFNGV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.676 177.584 0.154 0.000 1.274 9 A CA 0.000 52.052 52.037 0.024 0.000 0.836 9 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 10 S N 0.266 116.021 115.700 0.093 0.000 2.631 10 S HA 0.211 4.655 4.470 -0.044 0.000 0.217 10 S C 0.774 175.454 174.600 0.134 0.000 0.958 10 S CA 0.507 58.767 58.200 0.099 0.000 0.920 10 S CB -0.158 63.076 63.200 0.057 0.000 0.776 10 S HN 0.414 nan 8.310 nan 0.000 0.517 11 K N 0.947 121.470 120.400 0.205 0.000 2.438 11 K HA 0.303 4.597 4.320 -0.044 0.000 0.205 11 K C -0.258 176.531 176.600 0.315 0.000 1.033 11 K CA -0.290 56.135 56.287 0.230 0.000 1.089 11 K CB 0.395 33.008 32.500 0.188 0.000 0.857 11 K HN 0.383 nan 8.250 nan 0.000 0.522 12 L N 2.049 123.458 121.223 0.310 0.000 2.369 12 L HA 0.102 4.416 4.340 -0.044 0.000 0.279 12 L C -0.217 176.701 176.870 0.080 0.000 1.108 12 L CA 0.278 55.175 54.840 0.094 0.000 0.852 12 L CB 0.846 42.931 42.059 0.043 0.000 1.169 12 L HN -0.089 nan 8.230 nan 0.000 0.452 13 S N 2.863 118.629 115.700 0.111 0.000 2.474 13 S HA 0.090 4.534 4.470 -0.044 0.000 0.276 13 S C 1.066 175.710 174.600 0.073 0.000 1.227 13 S CA -0.206 58.092 58.200 0.163 0.000 1.050 13 S CB 1.485 64.894 63.200 0.349 0.000 0.939 13 S HN 0.851 nan 8.310 nan 0.000 0.490 14 S N 2.695 118.416 115.700 0.034 0.000 2.461 14 S HA -0.058 4.386 4.470 -0.044 0.000 0.228 14 S C 1.248 175.824 174.600 -0.041 0.000 1.005 14 S CA 0.767 58.967 58.200 0.000 0.000 0.942 14 S CB -0.087 63.116 63.200 0.004 0.000 0.776 14 S HN 0.676 nan 8.310 nan 0.000 0.514 15 D N 0.130 120.458 120.400 -0.121 0.000 2.149 15 D HA -0.024 4.590 4.640 -0.044 0.000 0.201 15 D C 0.506 176.523 176.300 -0.471 0.000 0.972 15 D CA 1.074 54.878 54.000 -0.327 0.000 0.835 15 D CB -0.184 40.303 40.800 -0.520 0.000 0.966 15 D HN 0.504 nan 8.370 nan 0.000 0.476 16 Y N 0.508 120.706 120.300 -0.170 0.000 2.532 16 Y HA 0.275 4.798 4.550 -0.045 0.000 0.283 16 Y C 0.468 176.260 175.900 -0.180 0.000 1.181 16 Y CA -0.198 57.700 58.100 -0.338 0.000 1.256 16 Y CB 0.276 38.350 38.460 -0.642 0.000 1.112 16 Y HN -0.276 nan 8.280 nan 0.000 0.521 17 S N 0.272 116.017 115.700 0.075 0.000 2.638 17 S HA 0.561 5.005 4.470 -0.044 0.000 0.302 17 S C -1.439 173.362 174.600 0.335 0.000 1.096 17 S CA -0.715 57.575 58.200 0.149 0.000 0.953 17 S CB 2.162 65.366 63.200 0.006 0.000 1.107 17 S HN 0.064 nan 8.310 nan 0.000 0.503 18 L N 3.085 124.453 121.223 0.242 0.000 2.282 18 L HA 0.584 4.898 4.340 -0.044 0.000 0.288 18 L C -2.552 174.331 176.870 0.023 0.000 1.033 18 L CA -1.839 53.071 54.840 0.116 0.000 0.807 18 L CB 0.405 42.302 42.059 -0.270 0.000 1.209 18 L HN 0.338 nan 8.230 nan 0.000 0.423 19 P HA -0.017 nan 4.420 nan 0.000 0.273 19 P C -1.062 176.240 177.300 0.003 0.000 1.252 19 P CA -0.256 62.856 63.100 0.021 0.000 0.809 19 P CB 0.293 32.011 31.700 0.030 0.000 1.017 20 D N 0.145 120.554 120.400 0.016 0.000 2.531 20 D HA -0.062 4.552 4.640 -0.044 0.000 0.239 20 D C 0.802 177.113 176.300 0.018 0.000 1.144 20 D CA 0.636 54.651 54.000 0.024 0.000 0.869 20 D CB 0.325 41.142 40.800 0.028 0.000 1.160 20 D HN 0.185 nan 8.370 nan 0.000 0.484 21 L N 3.956 125.195 121.223 0.027 0.000 2.269 21 L HA 0.111 4.425 4.340 -0.044 0.000 0.200 21 L C 1.381 178.265 176.870 0.023 0.000 1.069 21 L CA -0.321 54.524 54.840 0.008 0.000 0.804 21 L CB -0.127 41.926 42.059 -0.010 0.000 0.987 21 L HN 0.458 nan 8.230 nan 0.000 0.468 22 I N 1.841 122.446 120.570 0.058 0.000 2.880 22 I HA -0.137 4.006 4.170 -0.044 0.000 0.296 22 I C -0.065 176.074 176.117 0.037 0.000 1.220 22 I CA 0.195 61.530 61.300 0.058 0.000 1.435 22 I CB 0.001 38.050 38.000 0.082 0.000 1.339 22 I HN 0.361 nan 8.210 nan 0.000 0.583 23 N N 3.669 122.386 118.700 0.029 0.000 2.573 23 N HA -0.184 4.530 4.740 -0.044 0.000 0.280 23 N C -1.026 174.495 175.510 0.018 0.000 1.187 23 N CA 1.105 54.168 53.050 0.022 0.000 0.717 23 N CB -1.367 37.134 38.487 0.023 0.000 0.899 23 N HN 0.705 nan 8.380 nan 0.000 0.546 24 T N -0.383 114.179 114.554 0.013 0.000 3.291 24 T HA 0.266 4.590 4.350 -0.044 0.000 0.344 24 T C 1.055 175.760 174.700 0.007 0.000 1.293 24 T CA -0.737 61.369 62.100 0.010 0.000 1.108 24 T CB 2.637 71.509 68.868 0.006 0.000 1.231 24 T HN 0.336 nan 8.240 nan 0.000 0.474 25 R N 1.767 122.273 120.500 0.011 0.000 2.052 25 R HA 0.226 4.539 4.340 -0.044 0.000 0.224 25 R C 0.134 176.440 176.300 0.010 0.000 1.165 25 R CA 0.896 57.002 56.100 0.011 0.000 0.939 25 R CB 0.236 30.544 30.300 0.013 0.000 0.834 25 R HN 0.395 nan 8.270 nan 0.000 0.435 26 K N 0.353 120.762 120.400 0.015 0.000 2.328 26 K HA 0.263 4.557 4.320 -0.044 0.000 0.246 26 K C -1.008 175.608 176.600 0.027 0.000 0.955 26 K CA -0.840 55.458 56.287 0.020 0.000 0.817 26 K CB 2.850 35.364 32.500 0.023 0.000 1.208 26 K HN -0.106 nan 8.250 nan 0.000 0.432 27 V N 3.781 123.715 119.914 0.033 0.000 2.506 27 V HA -0.033 4.061 4.120 -0.044 0.000 0.296 27 V C -2.050 174.097 176.094 0.088 0.000 1.004 27 V CA -0.718 61.611 62.300 0.048 0.000 1.150 27 V CB -0.503 31.358 31.823 0.063 0.000 0.911 27 V HN 0.607 nan 8.190 nan 0.000 0.476 28 P HA -0.045 nan 4.420 nan 0.000 0.257 28 P C 0.810 178.222 177.300 0.187 0.000 1.162 28 P CA 0.441 63.633 63.100 0.154 0.000 0.762 28 P CB 0.248 32.083 31.700 0.225 0.000 0.753 29 N N 3.670 122.436 118.700 0.110 0.000 2.417 29 N HA -0.193 4.521 4.740 -0.044 0.000 0.187 29 N C 1.052 176.595 175.510 0.056 0.000 1.027 29 N CA 1.192 54.286 53.050 0.074 0.000 0.891 29 N CB -0.233 38.275 38.487 0.036 0.000 0.956 29 N HN 0.363 nan 8.380 nan 0.000 0.442 30 N N -1.428 117.306 118.700 0.058 0.000 2.398 30 N HA -0.024 4.690 4.740 -0.044 0.000 0.188 30 N C -0.657 174.736 175.510 -0.196 0.000 1.122 30 N CA 0.115 53.115 53.050 -0.084 0.000 0.866 30 N CB -0.283 38.107 38.487 -0.163 0.000 0.970 30 N HN 0.221 nan 8.380 nan 0.000 0.462 31 W N 0.464 121.780 121.300 0.027 0.000 2.799 31 W HA 0.543 5.175 4.660 -0.046 0.000 0.349 31 W C -0.159 176.404 176.519 0.074 0.000 1.100 31 W CA -0.775 56.613 57.345 0.071 0.000 1.174 31 W CB 1.405 30.910 29.460 0.076 0.000 1.427 31 W HN -0.211 nan 8.180 nan 0.000 0.547 32 Q N 1.212 121.248 119.800 0.394 0.000 2.331 32 Q HA 0.488 4.802 4.340 -0.044 0.000 0.272 32 Q C -0.476 175.700 176.000 0.293 0.000 1.062 32 Q CA -0.508 55.453 55.803 0.264 0.000 0.806 32 Q CB 2.001 30.848 28.738 0.182 0.000 1.312 32 Q HN 0.532 nan 8.270 nan 0.000 0.431 33 T N -0.306 114.367 114.554 0.199 0.000 2.927 33 T HA 0.898 5.221 4.350 -0.044 0.000 0.281 33 T C 0.199 174.984 174.700 0.142 0.000 0.998 33 T CA -0.420 61.779 62.100 0.165 0.000 1.019 33 T CB 1.638 70.568 68.868 0.103 0.000 1.061 33 T HN 0.628 nan 8.240 nan 0.000 0.518 34 G N -0.297 108.581 108.800 0.130 0.000 2.706 34 G HA2 0.598 4.531 3.960 -0.044 0.000 0.297 34 G HA3 0.598 4.531 3.960 -0.044 0.000 0.297 34 G C -0.986 173.960 174.900 0.076 0.000 1.403 34 G CA -0.752 44.411 45.100 0.105 0.000 0.954 34 G HN 0.849 nan 8.290 nan 0.000 0.500 35 E N -0.222 120.010 120.200 0.053 0.000 3.148 35 E HA -0.287 4.037 4.350 -0.044 0.000 0.342 35 E C 1.005 177.627 176.600 0.037 0.000 1.461 35 E CA 1.805 58.229 56.400 0.040 0.000 1.588 35 E CB -0.637 29.087 29.700 0.042 0.000 1.798 35 E HN 0.591 nan 8.360 nan 0.000 0.512 36 Q N 0.271 120.092 119.800 0.035 0.000 2.212 36 Q HA 0.531 4.845 4.340 -0.044 0.000 0.213 36 Q C -0.615 175.404 176.000 0.031 0.000 0.874 36 Q CA 0.391 56.212 55.803 0.030 0.000 0.965 36 Q CB 0.964 29.718 28.738 0.028 0.000 1.074 36 Q HN 0.415 nan 8.270 nan 0.000 0.473 37 A N 1.154 123.995 122.820 0.036 0.000 2.454 37 A HA 0.482 4.775 4.320 -0.044 0.000 0.260 37 A C 0.165 177.763 177.584 0.023 0.000 1.106 37 A CA -0.152 51.902 52.037 0.029 0.000 0.780 37 A CB 0.259 19.281 19.000 0.036 0.000 1.044 37 A HN 0.296 nan 8.150 nan 0.000 0.498 38 S N 1.752 117.456 115.700 0.008 0.000 2.651 38 S HA 0.671 5.115 4.470 -0.044 0.000 0.279 38 S C -0.816 173.773 174.600 -0.018 0.000 1.148 38 S CA -0.767 57.435 58.200 0.003 0.000 0.837 38 S CB 1.133 64.336 63.200 0.005 0.000 1.138 38 S HN 0.824 nan 8.310 nan 0.000 0.478 39 L N 2.079 123.291 121.223 -0.018 0.000 2.259 39 L HA 0.458 4.772 4.340 -0.044 0.000 0.288 39 L C 0.356 177.208 176.870 -0.030 0.000 1.051 39 L CA -0.184 54.634 54.840 -0.036 0.000 0.824 39 L CB 0.305 42.347 42.059 -0.029 0.000 1.206 39 L HN 0.759 nan 8.230 nan 0.000 0.429 40 E N 2.413 122.587 120.200 -0.043 0.000 3.310 40 E HA 0.050 4.374 4.350 -0.044 0.000 0.423 40 E C -0.334 176.248 176.600 -0.030 0.000 0.353 40 E CA -0.398 55.984 56.400 -0.030 0.000 2.521 40 E CB 0.104 29.787 29.700 -0.028 0.000 2.229 40 E HN 0.343 nan 8.360 nan 0.000 0.443 41 E N 0.507 120.693 120.200 -0.024 0.000 1.802 41 E HA 0.217 4.541 4.350 -0.044 0.000 0.265 41 E C 0.397 176.998 176.600 0.001 0.000 1.168 41 E CA 0.460 56.859 56.400 -0.001 0.000 1.033 41 E CB -0.813 28.898 29.700 0.018 0.000 1.095 41 E HN 0.673 nan 8.360 nan 0.000 0.436 42 G N 3.915 112.712 108.800 -0.006 0.000 2.189 42 G HA2 -0.321 3.613 3.960 -0.044 0.000 0.267 42 G HA3 -0.321 3.613 3.960 -0.044 0.000 0.267 42 G C 0.154 175.018 174.900 -0.060 0.000 0.975 42 G CA 0.788 45.893 45.100 0.008 0.000 0.644 42 G HN 0.626 nan 8.290 nan 0.000 0.537 43 R N -0.159 120.228 120.500 -0.189 0.000 2.837 43 R HA 0.726 5.040 4.340 -0.044 0.000 0.271 43 R C -0.812 175.329 176.300 -0.264 0.000 0.993 43 R CA -1.679 54.172 56.100 -0.416 0.000 0.931 43 R CB 0.735 30.433 30.300 -1.003 0.000 1.206 43 R HN 0.262 nan 8.270 nan 0.000 0.474 44 I N 1.950 122.376 120.570 -0.241 0.000 2.337 44 I HA 0.143 4.287 4.170 -0.044 0.000 0.291 44 I C -0.035 176.006 176.117 -0.127 0.000 1.046 44 I CA -0.843 60.370 61.300 -0.146 0.000 1.324 44 I CB 1.657 39.586 38.000 -0.119 0.000 1.409 44 I HN 0.207 nan 8.210 nan 0.000 0.494 45 V N 7.957 127.820 119.914 -0.085 0.000 2.389 45 V HA 0.108 4.202 4.120 -0.044 0.000 0.264 45 V C 1.106 177.202 176.094 0.004 0.000 1.049 45 V CA -0.100 62.177 62.300 -0.038 0.000 0.932 45 V CB 0.991 32.798 31.823 -0.027 0.000 1.011 45 V HN 0.709 nan 8.190 nan 0.000 0.475 46 L N 3.706 124.953 121.223 0.040 0.000 2.095 46 L HA 0.069 4.383 4.340 -0.044 0.000 0.204 46 L C 1.260 178.177 176.870 0.078 0.000 1.080 46 L CA 1.150 56.019 54.840 0.049 0.000 0.759 46 L CB -0.122 41.960 42.059 0.039 0.000 0.914 46 L HN 0.835 nan 8.230 nan 0.000 0.439 47 T N -5.317 109.313 114.554 0.126 0.000 2.907 47 T HA 0.498 4.822 4.350 -0.044 0.000 0.292 47 T C 0.115 174.858 174.700 0.073 0.000 1.043 47 T CA -0.056 62.113 62.100 0.115 0.000 1.003 47 T CB 2.521 71.505 68.868 0.193 0.000 1.084 47 T HN -0.006 nan 8.240 nan 0.000 0.483 48 S N 1.411 117.141 115.700 0.049 0.000 3.916 48 S HA 0.199 4.643 4.470 -0.044 0.000 0.231 48 S C -0.021 174.592 174.600 0.021 0.000 1.161 48 S CA -0.020 58.197 58.200 0.028 0.000 0.938 48 S CB -0.379 62.834 63.200 0.020 0.000 1.170 48 S HN 0.918 nan 8.310 nan 0.000 0.508 49 N N 1.762 120.474 118.700 0.020 0.000 2.447 49 N HA 0.362 5.076 4.740 -0.044 0.000 0.271 49 N C -0.718 174.796 175.510 0.008 0.000 1.226 49 N CA -0.548 52.509 53.050 0.013 0.000 0.980 49 N CB -0.422 38.072 38.487 0.012 0.000 1.206 49 N HN 0.473 nan 8.380 nan 0.000 0.558 50 Q N -0.167 119.633 119.800 0.000 0.000 2.315 50 Q HA 0.035 4.349 4.340 -0.044 0.000 0.289 50 Q C -0.138 175.860 176.000 -0.003 0.000 1.044 50 Q CA 0.309 56.107 55.803 -0.010 0.000 0.920 50 Q CB -0.030 28.702 28.738 -0.010 0.000 1.214 50 Q HN 0.624 nan 8.270 nan 0.000 0.392 51 N N 0.733 119.429 118.700 -0.007 0.000 2.716 51 N HA -0.197 4.517 4.740 -0.044 0.000 0.250 51 N C -1.357 174.159 175.510 0.010 0.000 1.033 51 N CA 0.934 53.984 53.050 -0.000 0.000 0.727 51 N CB -0.791 37.694 38.487 -0.004 0.000 0.950 51 N HN 0.616 nan 8.380 nan 0.000 0.541 52 S N -0.653 115.060 115.700 0.022 0.000 2.616 52 S HA 0.668 5.111 4.470 -0.044 0.000 0.277 52 S C 0.074 174.700 174.600 0.044 0.000 1.234 52 S CA -0.607 57.611 58.200 0.031 0.000 1.028 52 S CB 2.470 65.691 63.200 0.036 0.000 0.988 52 S HN 0.461 nan 8.310 nan 0.000 0.522 53 K N 0.128 120.551 120.400 0.038 0.000 2.482 53 K HA 0.804 5.098 4.320 -0.044 0.000 0.257 53 K C -0.673 175.951 176.600 0.041 0.000 0.969 53 K CA -1.033 55.278 56.287 0.040 0.000 0.842 53 K CB 1.865 34.381 32.500 0.027 0.000 1.359 53 K HN 0.937 nan 8.250 nan 0.000 0.441 54 G N 0.157 108.980 108.800 0.038 0.000 2.703 54 G HA2 0.482 4.416 3.960 -0.044 0.000 0.294 54 G HA3 0.482 4.416 3.960 -0.044 0.000 0.294 54 G C -1.565 173.352 174.900 0.029 0.000 1.451 54 G CA -0.676 44.447 45.100 0.038 0.000 0.869 54 G HN 0.816 nan 8.290 nan 0.000 0.516 55 S N -0.795 114.942 115.700 0.061 0.000 2.599 55 S HA 0.845 5.288 4.470 -0.044 0.000 0.287 55 S C -1.422 173.235 174.600 0.095 0.000 1.105 55 S CA -0.910 57.336 58.200 0.077 0.000 0.899 55 S CB 2.226 65.575 63.200 0.249 0.000 1.100 55 S HN 1.676 nan 8.310 nan 0.000 0.482 56 L N 1.481 122.704 121.223 -0.001 0.000 2.611 56 L HA 0.727 5.041 4.340 -0.044 0.000 0.263 56 L C -2.359 174.658 176.870 0.245 0.000 0.969 56 L CA -0.096 54.840 54.840 0.159 0.000 0.894 56 L CB 0.651 42.739 42.059 0.049 0.000 1.229 56 L HN 0.933 nan 8.230 nan 0.000 0.416 57 W N 4.141 125.736 121.300 0.491 0.000 2.902 57 W HA 0.705 5.340 4.660 -0.041 0.000 0.346 57 W C -0.801 175.765 176.519 0.079 0.000 1.139 57 W CA -0.736 56.826 57.345 0.361 0.000 1.139 57 W CB 1.560 31.090 29.460 0.116 0.000 1.439 57 W HN 0.255 nan 8.180 nan 0.000 0.558 58 L N 2.031 123.191 121.223 -0.105 0.000 2.371 58 L HA 0.234 4.548 4.340 -0.044 0.000 0.272 58 L C 1.328 178.102 176.870 -0.161 0.000 1.124 58 L CA -0.349 54.164 54.840 -0.544 0.000 0.816 58 L CB 0.988 42.660 42.059 -0.644 0.000 1.129 58 L HN 0.590 nan 8.230 nan 0.000 0.448 59 K N 0.874 121.162 120.400 -0.187 0.000 2.103 59 K HA -0.040 4.254 4.320 -0.044 0.000 0.204 59 K C 0.283 176.823 176.600 -0.100 0.000 1.052 59 K CA 0.802 57.029 56.287 -0.100 0.000 0.945 59 K CB 0.206 32.654 32.500 -0.087 0.000 0.722 59 K HN 0.479 nan 8.250 nan 0.000 0.443 60 Q N 0.320 120.045 119.800 -0.125 0.000 2.241 60 Q HA 0.220 4.534 4.340 -0.044 0.000 0.254 60 Q C 0.173 176.195 176.000 0.038 0.000 0.917 60 Q CA -0.186 55.579 55.803 -0.064 0.000 0.919 60 Q CB 1.607 30.278 28.738 -0.111 0.000 1.237 60 Q HN 0.228 nan 8.270 nan 0.000 0.434 61 G N 1.103 109.924 108.800 0.035 0.000 2.750 61 G HA2 0.160 4.094 3.960 -0.044 0.000 0.250 61 G HA3 0.160 4.094 3.960 -0.044 0.000 0.250 61 G C -1.015 174.011 174.900 0.209 0.000 1.230 61 G CA -0.101 45.035 45.100 0.060 0.000 0.883 61 G HN 0.473 nan 8.290 nan 0.000 0.573 62 F N 0.045 119.931 119.950 -0.106 0.000 2.518 62 F HA 0.449 4.951 4.527 -0.041 0.000 0.323 62 F C -0.926 174.754 175.800 -0.200 0.000 1.129 62 F CA -1.571 56.211 58.000 -0.365 0.000 0.920 62 F CB 2.215 40.745 39.000 -0.783 0.000 1.160 62 F HN 0.339 nan 8.300 nan 0.000 0.440 63 D N 5.362 125.193 120.400 -0.948 0.000 2.316 63 D HA 0.217 4.831 4.640 -0.044 0.000 0.245 63 D C -1.065 174.583 176.300 -1.085 0.000 1.171 63 D CA 0.015 53.582 54.000 -0.723 0.000 0.856 63 D CB 1.045 41.645 40.800 -0.333 0.000 1.090 63 D HN 0.594 nan 8.370 nan 0.000 0.476 64 L N 5.388 126.282 121.223 -0.548 0.000 2.314 64 L HA 0.248 4.562 4.340 -0.044 0.000 0.275 64 L C 1.097 177.981 176.870 0.023 0.000 1.068 64 L CA -0.234 54.492 54.840 -0.190 0.000 0.894 64 L CB 0.446 42.620 42.059 0.193 0.000 1.275 64 L HN 0.213 nan 8.230 nan 0.000 0.432 65 K N 1.907 122.319 120.400 0.020 0.000 1.967 65 K HA -0.017 4.277 4.320 -0.044 0.000 0.212 65 K C 0.484 177.181 176.600 0.163 0.000 1.044 65 K CA 1.898 58.234 56.287 0.082 0.000 0.942 65 K CB 0.115 32.655 32.500 0.068 0.000 0.726 65 K HN 0.837 nan 8.250 nan 0.000 0.440 66 D N -1.602 118.925 120.400 0.210 0.000 2.874 66 D HA 0.088 4.702 4.640 -0.044 0.000 0.165 66 D C 0.195 176.699 176.300 0.340 0.000 1.410 66 D CA -0.291 53.851 54.000 0.236 0.000 1.561 66 D CB -0.320 40.561 40.800 0.136 0.000 1.417 66 D HN -0.160 nan 8.370 nan 0.000 0.196 67 S N -1.013 114.840 115.700 0.255 0.000 2.690 67 S HA 0.780 5.223 4.470 -0.044 0.000 0.291 67 S C -0.643 174.173 174.600 0.360 0.000 1.138 67 S CA -0.707 57.620 58.200 0.212 0.000 1.013 67 S CB 1.076 64.275 63.200 -0.001 0.000 1.053 67 S HN 0.470 nan 8.310 nan 0.000 0.539 68 F N -1.549 118.466 119.950 0.108 0.000 2.877 68 F HA 0.804 5.305 4.527 -0.043 0.000 0.319 68 F C -1.106 174.576 175.800 -0.197 0.000 1.174 68 F CA -0.750 57.228 58.000 -0.036 0.000 0.903 68 F CB 1.146 40.139 39.000 -0.011 0.000 1.357 68 F HN 0.426 nan 8.300 nan 0.000 0.472 69 T N 2.181 116.650 114.554 -0.140 0.000 2.923 69 T HA 0.642 4.966 4.350 -0.044 0.000 0.311 69 T C -1.672 172.858 174.700 -0.283 0.000 1.183 69 T CA -0.522 61.464 62.100 -0.191 0.000 1.020 69 T CB 1.803 70.601 68.868 -0.117 0.000 1.165 69 T HN 0.957 nan 8.240 nan 0.000 0.482 70 M N 2.312 121.842 119.600 -0.116 0.000 2.322 70 M HA 0.555 5.009 4.480 -0.044 0.000 0.285 70 M C -2.007 174.282 176.300 -0.018 0.000 1.119 70 M CA -0.345 54.895 55.300 -0.100 0.000 0.953 70 M CB 2.087 34.732 32.600 0.074 0.000 1.701 70 M HN 0.595 nan 8.290 nan 0.000 0.479 71 E N 3.832 123.986 120.200 -0.077 0.000 2.316 71 E HA 0.317 4.641 4.350 -0.044 0.000 0.254 71 E C -2.216 174.306 176.600 -0.129 0.000 0.902 71 E CA -0.316 56.069 56.400 -0.025 0.000 0.801 71 E CB 1.265 31.020 29.700 0.093 0.000 1.270 71 E HN 0.689 nan 8.360 nan 0.000 0.414 72 W N 2.302 123.574 121.300 -0.046 0.000 2.391 72 W HA 0.328 4.960 4.660 -0.046 0.000 0.311 72 W C -0.115 176.441 176.519 0.061 0.000 1.087 72 W CA -0.435 56.884 57.345 -0.043 0.000 1.209 72 W CB 1.986 31.232 29.460 -0.357 0.000 1.273 72 W HN 0.217 nan 8.180 nan 0.000 0.482 73 T N 5.708 120.511 114.554 0.415 0.000 2.772 73 T HA 0.500 4.823 4.350 -0.044 0.000 0.288 73 T C -0.745 174.305 174.700 0.584 0.000 0.994 73 T CA -0.388 61.947 62.100 0.392 0.000 0.951 73 T CB 0.016 69.027 68.868 0.239 0.000 0.933 73 T HN 0.291 nan 8.240 nan 0.000 0.447 74 F N 1.306 121.463 119.950 0.345 0.000 2.691 74 F HA 0.906 5.404 4.527 -0.048 0.000 0.334 74 F C -0.639 175.394 175.800 0.388 0.000 1.107 74 F CA -1.621 56.630 58.000 0.419 0.000 0.991 74 F CB 1.799 41.054 39.000 0.424 0.000 1.400 74 F HN 0.438 nan 8.300 nan 0.000 0.503 75 R N 1.039 121.641 120.500 0.170 0.000 2.604 75 R HA 0.459 4.773 4.340 -0.044 0.000 0.261 75 R C -2.068 174.355 176.300 0.205 0.000 1.080 75 R CA -0.573 55.523 56.100 -0.006 0.000 0.917 75 R CB 2.143 32.563 30.300 0.201 0.000 1.252 75 R HN 0.968 nan 8.270 nan 0.000 0.456 76 S N 2.702 118.481 115.700 0.132 0.000 2.451 76 S HA 0.703 5.147 4.470 -0.044 0.000 0.301 76 S C -0.710 173.874 174.600 -0.026 0.000 1.116 76 S CA -0.382 57.811 58.200 -0.012 0.000 1.093 76 S CB 1.124 64.331 63.200 0.012 0.000 1.017 76 S HN 0.488 nan 8.310 nan 0.000 0.482 77 V N 1.398 121.271 119.914 -0.069 0.000 3.159 77 V HA 0.963 5.057 4.120 -0.044 0.000 0.308 77 V C 0.756 176.837 176.094 -0.021 0.000 1.190 77 V CA -0.135 62.150 62.300 -0.025 0.000 1.037 77 V CB 0.807 32.638 31.823 0.014 0.000 1.060 77 V HN 1.509 nan 8.190 nan 0.000 0.437 78 G N 0.209 109.015 108.800 0.010 0.000 2.175 78 G HA2 -0.217 3.716 3.960 -0.044 0.000 0.244 78 G HA3 -0.217 3.716 3.960 -0.044 0.000 0.244 78 G C -0.565 174.413 174.900 0.130 0.000 0.982 78 G CA 0.795 45.922 45.100 0.045 0.000 0.641 78 G HN 2.248 nan 8.290 nan 0.000 0.527 79 Y N 0.293 120.559 120.300 -0.057 0.000 2.424 79 Y HA 0.602 5.125 4.550 -0.044 0.000 0.323 79 Y C -0.729 175.139 175.900 -0.054 0.000 1.174 79 Y CA -0.286 57.788 58.100 -0.043 0.000 1.060 79 Y CB 1.628 40.070 38.460 -0.029 0.000 1.314 79 Y HN 0.296 nan 8.280 nan 0.000 0.439 80 S N 3.370 118.689 115.700 -0.635 0.000 2.537 80 S HA 0.925 5.369 4.470 -0.044 0.000 0.301 80 S C -0.309 173.777 174.600 -0.856 0.000 1.092 80 S CA 0.390 58.275 58.200 -0.524 0.000 1.048 80 S CB 1.255 64.259 63.200 -0.327 0.000 1.053 80 S HN 1.644 nan 8.310 nan 0.000 0.501 81 G N 2.162 110.751 108.800 -0.352 0.000 2.392 81 G HA2 0.019 3.953 3.960 -0.044 0.000 0.677 81 G HA3 0.019 3.953 3.960 -0.044 0.000 0.677 81 G C -1.277 173.732 174.900 0.181 0.000 1.334 81 G CA -0.910 44.121 45.100 -0.116 0.000 0.961 81 G HN 0.783 nan 8.290 nan 0.000 0.616 82 Q N -0.213 119.689 119.800 0.171 0.000 2.288 82 Q HA 0.671 4.985 4.340 -0.044 0.000 0.254 82 Q C 0.451 176.583 176.000 0.221 0.000 0.932 82 Q CA 0.308 56.215 55.803 0.174 0.000 0.902 82 Q CB 0.828 29.626 28.738 0.099 0.000 1.203 82 Q HN 1.127 nan 8.270 nan 0.000 0.415 83 T N -0.617 114.066 114.554 0.215 0.000 2.864 83 T HA 0.209 4.533 4.350 -0.044 0.000 0.299 83 T C -0.204 174.605 174.700 0.182 0.000 1.166 83 T CA -0.699 61.500 62.100 0.166 0.000 1.007 83 T CB 1.052 70.002 68.868 0.136 0.000 1.219 83 T HN 0.671 nan 8.240 nan 0.000 0.506 84 D N -0.325 120.159 120.400 0.139 0.000 2.352 84 D HA 0.221 4.835 4.640 -0.044 0.000 0.236 84 D C 0.886 177.272 176.300 0.144 0.000 1.148 84 D CA -0.353 53.734 54.000 0.145 0.000 0.844 84 D CB -0.578 40.270 40.800 0.079 0.000 0.933 84 D HN 0.791 nan 8.370 nan 0.000 0.507 85 G N -1.219 107.700 108.800 0.199 0.000 2.557 85 G HA2 0.622 4.556 3.960 -0.044 0.000 0.292 85 G HA3 0.622 4.556 3.960 -0.044 0.000 0.292 85 G C 0.020 175.126 174.900 0.344 0.000 1.237 85 G CA -0.229 45.014 45.100 0.238 0.000 0.978 85 G HN 0.485 nan 8.290 nan 0.000 0.498 86 G N -1.619 107.295 108.800 0.189 0.000 2.368 86 G HA2 0.451 4.385 3.960 -0.044 0.000 0.293 86 G HA3 0.451 4.385 3.960 -0.044 0.000 0.293 86 G C -1.771 172.675 174.900 -0.757 0.000 1.467 86 G CA -0.570 44.406 45.100 -0.208 0.000 0.804 86 G HN 0.957 nan 8.290 nan 0.000 0.535 87 I N 0.533 120.425 120.570 -1.129 0.000 2.530 87 I HA 0.803 4.947 4.170 -0.044 0.000 0.297 87 I C -0.131 175.344 176.117 -1.070 0.000 1.011 87 I CA -0.767 59.842 61.300 -1.152 0.000 1.107 87 I CB 2.096 39.298 38.000 -1.329 0.000 1.285 87 I HN 0.821 nan 8.210 nan 0.000 0.436 88 S N 6.309 121.363 115.700 -1.077 0.000 2.547 88 S HA 0.614 5.058 4.470 -0.044 0.000 0.281 88 S C -1.283 172.458 174.600 -1.430 0.000 1.118 88 S CA -0.593 56.905 58.200 -1.171 0.000 0.947 88 S CB 1.053 63.635 63.200 -1.030 0.000 1.053 88 S HN 0.430 nan 8.310 nan 0.000 0.482 89 F N 2.374 121.725 119.950 -0.997 0.000 2.415 89 F HA 0.642 5.149 4.527 -0.034 0.000 0.348 89 F C -0.349 174.999 175.800 -0.753 0.000 1.119 89 F CA -0.618 56.861 58.000 -0.869 0.000 1.069 89 F CB 0.986 39.515 39.000 -0.785 0.000 1.124 89 F HN 0.584 nan 8.300 nan 0.000 0.472 90 W N 3.774 125.012 121.300 -0.104 0.000 2.627 90 W HA 0.594 5.229 4.660 -0.041 0.000 0.339 90 W C -1.142 175.566 176.519 0.315 0.000 1.058 90 W CA -0.953 56.432 57.345 0.066 0.000 1.223 90 W CB 1.416 30.910 29.460 0.056 0.000 1.389 90 W HN 0.308 nan 8.180 nan 0.000 0.541 91 F N 4.417 124.625 119.950 0.429 0.000 3.090 91 F HA 0.520 5.024 4.527 -0.039 0.000 0.381 91 F C -1.056 175.036 175.800 0.487 0.000 1.231 91 F CA -0.960 57.246 58.000 0.343 0.000 1.177 91 F CB 0.409 39.472 39.000 0.106 0.000 1.598 91 F HN 0.172 nan 8.300 nan 0.000 0.589 92 V N 1.557 121.671 119.914 0.333 0.000 2.962 92 V HA 0.575 4.669 4.120 -0.044 0.000 0.313 92 V C -0.752 175.359 176.094 0.027 0.000 1.099 92 V CA -0.949 61.579 62.300 0.380 0.000 0.971 92 V CB 1.892 33.967 31.823 0.420 0.000 1.028 92 V HN 0.588 nan 8.190 nan 0.000 0.430 93 Q N 1.993 121.697 119.800 -0.159 0.000 2.296 93 Q HA 0.505 4.819 4.340 -0.044 0.000 0.262 93 Q C -1.167 174.697 176.000 -0.227 0.000 0.981 93 Q CA 0.334 55.863 55.803 -0.457 0.000 0.905 93 Q CB 0.850 29.345 28.738 -0.405 0.000 1.186 93 Q HN 0.838 nan 8.270 nan 0.000 0.399 94 D N -0.509 119.745 120.400 -0.242 0.000 2.722 94 D HA 0.026 4.640 4.640 -0.044 0.000 0.231 94 D C -0.141 176.053 176.300 -0.177 0.000 1.218 94 D CA -0.199 53.690 54.000 -0.185 0.000 0.753 94 D CB 1.560 42.245 40.800 -0.191 0.000 1.471 94 D HN 0.433 nan 8.370 nan 0.000 0.455 95 S N 1.011 116.621 115.700 -0.149 0.000 2.527 95 S HA 0.109 4.552 4.470 -0.044 0.000 0.222 95 S C 0.762 175.286 174.600 -0.127 0.000 0.985 95 S CA 0.077 58.200 58.200 -0.127 0.000 0.921 95 S CB -0.249 62.889 63.200 -0.104 0.000 0.772 95 S HN 0.546 nan 8.310 nan 0.000 0.529 96 N N 0.179 118.785 118.700 -0.155 0.000 2.732 96 N HA 0.359 5.073 4.740 -0.044 0.000 0.259 96 N C -1.062 174.296 175.510 -0.255 0.000 1.402 96 N CA -1.010 51.937 53.050 -0.171 0.000 0.829 96 N CB 0.733 39.131 38.487 -0.148 0.000 1.495 96 N HN 0.029 nan 8.380 nan 0.000 0.511 97 I N 0.965 121.356 120.570 -0.299 0.000 2.989 97 I HA -0.084 4.060 4.170 -0.044 0.000 0.311 97 I C -1.889 173.894 176.117 -0.557 0.000 1.221 97 I CA -0.442 60.544 61.300 -0.525 0.000 1.449 97 I CB -0.201 37.507 38.000 -0.487 0.000 1.325 97 I HN 0.272 nan 8.210 nan 0.000 0.557 98 P HA -0.029 nan 4.420 nan 0.000 0.264 98 P C 0.133 177.177 177.300 -0.426 0.000 1.183 98 P CA -0.020 62.749 63.100 -0.551 0.000 0.763 98 P CB 0.407 31.701 31.700 -0.676 0.000 0.807 99 R N 1.885 122.224 120.500 -0.269 0.000 2.189 99 R HA 0.091 4.405 4.340 -0.044 0.000 0.203 99 R C 0.429 176.639 176.300 -0.149 0.000 1.012 99 R CA 0.436 56.422 56.100 -0.189 0.000 1.015 99 R CB -0.534 29.683 30.300 -0.138 0.000 0.938 99 R HN 0.443 nan 8.270 nan 0.000 0.472 100 D N 2.530 122.842 120.400 -0.148 0.000 2.417 100 D HA 0.000 4.614 4.640 -0.044 0.000 0.250 100 D C -0.230 176.007 176.300 -0.105 0.000 1.166 100 D CA 0.306 54.244 54.000 -0.104 0.000 0.881 100 D CB 0.833 41.588 40.800 -0.075 0.000 1.164 100 D HN -0.003 nan 8.370 nan 0.000 0.467 101 K N 3.605 123.969 120.400 -0.059 0.000 2.896 101 K HA 0.094 4.388 4.320 -0.044 0.000 0.210 101 K C 0.647 177.244 176.600 -0.006 0.000 1.116 101 K CA -0.131 56.139 56.287 -0.028 0.000 1.050 101 K CB 0.859 33.350 32.500 -0.015 0.000 0.812 101 K HN 0.504 nan 8.250 nan 0.000 0.462 102 Q N 0.157 119.958 119.800 0.001 0.000 2.408 102 Q HA 0.098 4.412 4.340 -0.044 0.000 0.205 102 Q C -0.075 175.941 176.000 0.027 0.000 0.919 102 Q CA 0.257 56.064 55.803 0.006 0.000 0.932 102 Q CB 0.410 29.153 28.738 0.009 0.000 1.058 102 Q HN 0.049 nan 8.270 nan 0.000 0.517 103 L N -0.191 121.091 121.223 0.099 0.000 2.366 103 L HA 0.217 4.531 4.340 -0.044 0.000 0.266 103 L C -1.227 175.859 176.870 0.360 0.000 1.010 103 L CA -0.509 54.456 54.840 0.208 0.000 0.879 103 L CB 0.045 42.331 42.059 0.377 0.000 1.228 103 L HN 0.166 nan 8.230 nan 0.000 0.439 104 Y N 3.306 123.662 120.300 0.093 0.000 3.825 104 Y HA -0.307 4.218 4.550 -0.041 0.000 0.221 104 Y C 1.327 177.270 175.900 0.073 0.000 1.195 104 Y CA 0.974 59.104 58.100 0.049 0.000 1.699 104 Y CB -1.966 36.497 38.460 0.005 0.000 1.531 104 Y HN 0.922 nan 8.280 nan 0.000 0.640 105 N N -1.580 117.198 118.700 0.131 0.000 2.776 105 N HA -0.149 4.565 4.740 -0.044 0.000 0.250 105 N C 0.186 175.761 175.510 0.109 0.000 1.112 105 N CA 1.448 54.553 53.050 0.090 0.000 0.733 105 N CB -0.948 37.581 38.487 0.070 0.000 1.097 105 N HN 0.934 nan 8.380 nan 0.000 0.558 106 G N -1.357 107.502 108.800 0.099 0.000 3.176 106 G HA2 0.732 4.666 3.960 -0.044 0.000 0.272 106 G HA3 0.732 4.666 3.960 -0.044 0.000 0.272 106 G C -3.213 171.522 174.900 -0.275 0.000 1.349 106 G CA -0.818 44.157 45.100 -0.207 0.000 0.953 106 G HN 0.101 nan 8.290 nan 0.000 0.559 107 P HA 0.229 nan 4.420 nan 0.000 0.291 107 P C 0.696 178.065 177.300 0.115 0.000 1.340 107 P CA -0.346 62.634 63.100 -0.200 0.000 0.799 107 P CB 1.796 33.359 31.700 -0.229 0.000 0.917 108 V N 3.228 123.247 119.914 0.176 0.000 3.078 108 V HA -0.163 3.930 4.120 -0.044 0.000 0.265 108 V C 0.801 177.026 176.094 0.218 0.000 1.122 108 V CA 1.794 64.255 62.300 0.268 0.000 1.141 108 V CB -1.062 30.846 31.823 0.143 0.000 0.735 108 V HN 0.582 nan 8.190 nan 0.000 0.498 109 N N -0.315 118.470 118.700 0.141 0.000 2.535 109 N HA 0.125 4.839 4.740 -0.044 0.000 0.294 109 N C -0.245 175.294 175.510 0.048 0.000 1.408 109 N CA -0.675 52.399 53.050 0.039 0.000 0.927 109 N CB -0.520 37.970 38.487 0.005 0.000 1.276 109 N HN 0.579 nan 8.380 nan 0.000 0.505 110 Y N -1.122 119.239 120.300 0.102 0.000 2.330 110 Y HA 0.519 5.043 4.550 -0.043 0.000 0.341 110 Y C -0.203 175.790 175.900 0.155 0.000 1.278 110 Y CA -1.022 57.162 58.100 0.139 0.000 1.453 110 Y CB 0.664 39.304 38.460 0.300 0.000 1.342 110 Y HN 0.022 nan 8.280 nan 0.000 0.590 111 D N 0.685 121.254 120.400 0.282 0.000 2.378 111 D HA 0.503 5.117 4.640 -0.044 0.000 0.265 111 D C 0.150 176.700 176.300 0.417 0.000 1.229 111 D CA 0.349 54.473 54.000 0.206 0.000 0.914 111 D CB 0.576 41.430 40.800 0.090 0.000 1.140 111 D HN 1.032 nan 8.370 nan 0.000 0.516 112 G N 1.914 111.065 108.800 0.585 0.000 2.060 112 G HA2 0.228 4.162 3.960 -0.044 0.000 0.060 112 G HA3 0.228 4.162 3.960 -0.044 0.000 0.060 112 G C -1.620 173.787 174.900 0.846 0.000 0.724 112 G CA -0.111 45.467 45.100 0.796 0.000 1.129 112 G HN 0.555 nan 8.290 nan 0.000 0.374 113 L N 0.579 122.300 121.223 0.831 0.000 2.434 113 L HA 0.836 5.150 4.340 -0.044 0.000 0.260 113 L C -1.034 175.989 176.870 0.255 0.000 0.983 113 L CA -0.472 54.749 54.840 0.635 0.000 0.820 113 L CB 2.303 44.793 42.059 0.719 0.000 1.361 113 L HN 0.774 nan 8.230 nan 0.000 0.410 114 Q N 4.395 124.193 119.800 -0.003 0.000 2.274 114 Q HA 0.534 4.848 4.340 -0.044 0.000 0.268 114 Q C -2.073 173.738 176.000 -0.316 0.000 1.015 114 Q CA -0.603 54.895 55.803 -0.507 0.000 0.775 114 Q CB 1.666 29.835 28.738 -0.947 0.000 1.256 114 Q HN 0.781 nan 8.270 nan 0.000 0.442 115 L N 4.474 125.504 121.223 -0.322 0.000 2.275 115 L HA 0.471 4.785 4.340 -0.044 0.000 0.288 115 L C -0.654 176.000 176.870 -0.360 0.000 1.046 115 L CA -0.775 53.946 54.840 -0.198 0.000 0.805 115 L CB 1.215 43.251 42.059 -0.038 0.000 1.193 115 L HN 0.515 nan 8.230 nan 0.000 0.426 116 L N 5.112 126.130 121.223 -0.343 0.000 2.319 116 L HA 0.502 4.816 4.340 -0.044 0.000 0.281 116 L C -0.706 175.960 176.870 -0.340 0.000 1.005 116 L CA -0.251 54.304 54.840 -0.475 0.000 0.828 116 L CB 1.749 43.506 42.059 -0.503 0.000 1.227 116 L HN 0.248 nan 8.230 nan 0.000 0.415 117 V N 6.056 125.712 119.914 -0.429 0.000 2.333 117 V HA 0.548 4.642 4.120 -0.044 0.000 0.274 117 V C -0.324 175.505 176.094 -0.442 0.000 1.028 117 V CA -0.313 61.756 62.300 -0.384 0.000 0.851 117 V CB 0.761 32.295 31.823 -0.481 0.000 1.000 117 V HN 0.895 nan 8.190 nan 0.000 0.456 118 D N 4.239 124.540 120.400 -0.166 0.000 2.759 118 D HA 0.252 4.866 4.640 -0.044 0.000 0.321 118 D C -0.434 176.068 176.300 0.337 0.000 1.267 118 D CA -0.567 53.477 54.000 0.074 0.000 0.933 118 D CB 1.894 42.746 40.800 0.085 0.000 1.431 118 D HN 0.377 nan 8.370 nan 0.000 0.504 119 N N -0.802 118.122 118.700 0.373 0.000 2.307 119 N HA 0.014 4.728 4.740 -0.044 0.000 0.248 119 N C -0.521 175.063 175.510 0.124 0.000 1.322 119 N CA -0.385 52.824 53.050 0.265 0.000 0.861 119 N CB -0.673 37.979 38.487 0.275 0.000 1.303 119 N HN 0.485 nan 8.380 nan 0.000 0.498 120 N N -0.201 118.567 118.700 0.114 0.000 2.280 120 N HA 0.093 4.807 4.740 -0.044 0.000 0.192 120 N C 0.454 175.819 175.510 -0.242 0.000 1.109 120 N CA 0.078 53.159 53.050 0.051 0.000 0.855 120 N CB 0.496 39.111 38.487 0.214 0.000 0.974 120 N HN 0.308 nan 8.380 nan 0.000 0.482 121 G N 0.955 109.366 108.800 -0.648 0.000 2.525 121 G HA2 0.240 4.174 3.960 -0.044 0.000 0.287 121 G HA3 0.240 4.174 3.960 -0.044 0.000 0.287 121 G C -1.542 173.079 174.900 -0.465 0.000 1.350 121 G CA -0.608 43.782 45.100 -1.182 0.000 1.039 121 G HN 0.054 nan 8.290 nan 0.000 0.513 122 P HA 0.044 nan 4.420 nan 0.000 0.231 122 P C 1.386 178.624 177.300 -0.102 0.000 1.168 122 P CA 0.680 63.688 63.100 -0.153 0.000 0.779 122 P CB 0.279 31.924 31.700 -0.090 0.000 0.844 123 L N -2.041 119.118 121.223 -0.107 0.000 2.513 123 L HA 0.335 4.649 4.340 -0.044 0.000 0.222 123 L C 1.505 178.351 176.870 -0.039 0.000 1.096 123 L CA 0.588 55.397 54.840 -0.052 0.000 0.857 123 L CB -0.659 41.383 42.059 -0.028 0.000 1.026 123 L HN 0.112 nan 8.230 nan 0.000 0.469 124 G N 0.026 108.790 108.800 -0.059 0.000 2.466 124 G HA2 -0.176 3.758 3.960 -0.044 0.000 0.218 124 G HA3 -0.176 3.758 3.960 -0.044 0.000 0.218 124 G C -2.689 172.241 174.900 0.049 0.000 1.237 124 G CA -0.898 44.193 45.100 -0.014 0.000 0.954 124 G HN -0.029 nan 8.290 nan 0.000 0.580 125 P HA 0.363 nan 4.420 nan 0.000 0.261 125 P C 0.177 177.600 177.300 0.205 0.000 1.203 125 P CA 1.262 64.495 63.100 0.221 0.000 0.767 125 P CB 0.529 32.293 31.700 0.106 0.000 0.785 126 T N 1.020 115.706 114.554 0.220 0.000 2.883 126 T HA 0.586 4.909 4.350 -0.044 0.000 0.301 126 T C -0.910 173.857 174.700 0.112 0.000 1.158 126 T CA -1.005 61.180 62.100 0.142 0.000 1.007 126 T CB 1.052 69.971 68.868 0.085 0.000 1.186 126 T HN 0.162 nan 8.240 nan 0.000 0.499 127 L N 1.371 122.654 121.223 0.101 0.000 2.282 127 L HA 0.707 5.021 4.340 -0.044 0.000 0.288 127 L C -0.141 176.762 176.870 0.055 0.000 1.033 127 L CA -0.696 54.185 54.840 0.069 0.000 0.807 127 L CB 0.886 43.012 42.059 0.112 0.000 1.209 127 L HN 0.674 nan 8.230 nan 0.000 0.423 128 R N 2.704 123.179 120.500 -0.042 0.000 2.686 128 R HA 0.603 4.917 4.340 -0.044 0.000 0.286 128 R C -0.578 175.568 176.300 -0.256 0.000 0.969 128 R CA -0.781 55.208 56.100 -0.185 0.000 0.898 128 R CB 2.069 32.278 30.300 -0.152 0.000 1.183 128 R HN 0.749 nan 8.270 nan 0.000 0.456 129 G N 1.937 110.376 108.800 -0.602 0.000 2.335 129 G HA2 0.365 4.298 3.960 -0.044 0.000 0.316 129 G HA3 0.365 4.298 3.960 -0.044 0.000 0.316 129 G C -0.838 173.705 174.900 -0.596 0.000 1.129 129 G CA -0.349 44.331 45.100 -0.701 0.000 0.899 129 G HN 0.265 nan 8.290 nan 0.000 0.448 130 Q N 1.048 120.787 119.800 -0.102 0.000 2.387 130 Q HA 0.583 4.897 4.340 -0.044 0.000 0.273 130 Q C -0.877 175.411 176.000 0.479 0.000 1.089 130 Q CA -0.714 55.186 55.803 0.161 0.000 0.824 130 Q CB 3.052 31.875 28.738 0.141 0.000 1.367 130 Q HN 0.439 nan 8.270 nan 0.000 0.443 131 L N 1.658 123.169 121.223 0.480 0.000 2.408 131 L HA 0.552 4.866 4.340 -0.044 0.000 0.268 131 L C -0.999 175.984 176.870 0.188 0.000 0.986 131 L CA -0.669 54.423 54.840 0.421 0.000 0.820 131 L CB 2.392 44.609 42.059 0.264 0.000 1.303 131 L HN 0.619 nan 8.230 nan 0.000 0.411 132 N N -0.099 118.608 118.700 0.012 0.000 2.396 132 N HA 0.282 4.996 4.740 -0.044 0.000 0.275 132 N C -0.656 174.773 175.510 -0.135 0.000 1.218 132 N CA -0.500 52.378 53.050 -0.286 0.000 0.812 132 N CB 1.934 39.868 38.487 -0.922 0.000 1.592 132 N HN 0.603 nan 8.380 nan 0.000 0.480 133 D N 0.689 121.030 120.400 -0.098 0.000 2.398 133 D HA 0.244 4.858 4.640 -0.044 0.000 0.210 133 D C 1.086 177.367 176.300 -0.032 0.000 1.094 133 D CA 0.513 54.498 54.000 -0.026 0.000 0.839 133 D CB -0.133 40.659 40.800 -0.013 0.000 0.963 133 D HN 0.823 nan 8.370 nan 0.000 0.506 134 G N 0.101 108.855 108.800 -0.077 0.000 2.225 134 G HA2 -0.388 3.545 3.960 -0.044 0.000 0.254 134 G HA3 -0.388 3.545 3.960 -0.044 0.000 0.254 134 G C 1.080 175.953 174.900 -0.045 0.000 0.988 134 G CA 0.479 45.547 45.100 -0.054 0.000 0.625 134 G HN 0.318 nan 8.290 nan 0.000 0.527 135 Q N 0.383 120.158 119.800 -0.042 0.000 1.856 135 Q HA 0.008 4.322 4.340 -0.044 0.000 0.233 135 Q C 1.316 177.295 176.000 -0.035 0.000 0.995 135 Q CA 1.382 57.166 55.803 -0.033 0.000 0.877 135 Q CB -0.141 28.581 28.738 -0.027 0.000 0.937 135 Q HN 0.631 nan 8.270 nan 0.000 0.423 136 K N 0.754 121.131 120.400 -0.039 0.000 2.090 136 K HA 0.319 4.613 4.320 -0.044 0.000 0.249 136 K C -2.370 174.206 176.600 -0.040 0.000 0.995 136 K CA -1.779 54.489 56.287 -0.032 0.000 0.914 136 K CB 0.498 32.983 32.500 -0.023 0.000 1.057 136 K HN 0.106 nan 8.250 nan 0.000 0.462 137 P HA 0.022 nan 4.420 nan 0.000 0.279 137 P C -0.483 176.817 177.300 0.001 0.000 1.239 137 P CA -0.651 62.446 63.100 -0.005 0.000 0.789 137 P CB 0.711 32.417 31.700 0.012 0.000 0.933 138 V N -0.403 119.522 119.914 0.017 0.000 3.332 138 V HA 0.141 4.235 4.120 -0.044 0.000 0.305 138 V C 0.342 176.460 176.094 0.040 0.000 1.114 138 V CA -0.022 62.299 62.300 0.035 0.000 1.194 138 V CB 0.113 31.995 31.823 0.099 0.000 1.027 138 V HN 0.438 nan 8.190 nan 0.000 0.492 139 D N 1.491 121.909 120.400 0.030 0.000 2.396 139 D HA 0.278 4.891 4.640 -0.044 0.000 0.225 139 D C 0.794 177.105 176.300 0.019 0.000 1.121 139 D CA -0.330 53.683 54.000 0.022 0.000 0.853 139 D CB 1.398 42.208 40.800 0.016 0.000 1.043 139 D HN 0.663 nan 8.370 nan 0.000 0.500 140 K N 0.953 121.366 120.400 0.021 0.000 2.360 140 K HA -0.091 4.202 4.320 -0.044 0.000 0.201 140 K C 1.818 178.410 176.600 -0.013 0.000 1.046 140 K CA 1.284 57.575 56.287 0.007 0.000 0.945 140 K CB 0.156 32.659 32.500 0.005 0.000 0.750 140 K HN 0.480 nan 8.250 nan 0.000 0.464 141 T N -0.661 113.896 114.554 0.006 0.000 3.023 141 T HA -0.055 4.269 4.350 -0.044 0.000 0.266 141 T C 1.159 175.878 174.700 0.032 0.000 1.093 141 T CA 0.545 62.660 62.100 0.025 0.000 1.129 141 T CB -0.095 68.791 68.868 0.030 0.000 0.899 141 T HN 0.277 nan 8.240 nan 0.000 0.491 142 K N 0.152 120.557 120.400 0.009 0.000 2.896 142 K HA 0.484 4.778 4.320 -0.044 0.000 0.210 142 K C 1.171 177.755 176.600 -0.026 0.000 1.116 142 K CA -0.385 55.915 56.287 0.021 0.000 1.050 142 K CB -0.040 32.478 32.500 0.030 0.000 0.812 142 K HN 0.199 nan 8.250 nan 0.000 0.462 143 I N 0.480 120.962 120.570 -0.147 0.000 2.315 143 I HA -0.245 3.899 4.170 -0.044 0.000 0.248 143 I C 1.043 177.009 176.117 -0.250 0.000 1.117 143 I CA 1.297 62.447 61.300 -0.251 0.000 1.404 143 I CB 0.162 37.922 38.000 -0.400 0.000 1.071 143 I HN 0.290 nan 8.210 nan 0.000 0.419 144 Y N 0.391 120.706 120.300 0.025 0.000 2.457 144 Y HA -0.139 4.384 4.550 -0.045 0.000 0.292 144 Y C 2.137 178.033 175.900 -0.006 0.000 1.125 144 Y CA 0.483 58.584 58.100 0.002 0.000 1.254 144 Y CB -0.595 37.873 38.460 0.012 0.000 1.012 144 Y HN 0.222 nan 8.280 nan 0.000 0.555 145 D N -0.306 120.166 120.400 0.120 0.000 2.194 145 D HA -0.108 4.506 4.640 -0.044 0.000 0.204 145 D C 1.653 177.977 176.300 0.040 0.000 0.964 145 D CA 0.994 55.037 54.000 0.072 0.000 0.846 145 D CB -0.213 40.623 40.800 0.062 0.000 0.962 145 D HN 0.468 nan 8.370 nan 0.000 0.490 146 Q N 0.529 120.344 119.800 0.024 0.000 2.425 146 Q HA 0.093 4.407 4.340 -0.044 0.000 0.204 146 Q C 0.305 176.316 176.000 0.019 0.000 0.933 146 Q CA 0.086 55.905 55.803 0.026 0.000 0.939 146 Q CB 0.230 28.985 28.738 0.029 0.000 1.044 146 Q HN -0.001 nan 8.270 nan 0.000 0.513 147 S N 2.504 118.185 115.700 -0.032 0.000 2.673 147 S HA -0.065 4.379 4.470 -0.044 0.000 0.308 147 S C 0.910 175.430 174.600 -0.133 0.000 1.246 147 S CA -0.178 57.942 58.200 -0.133 0.000 1.077 147 S CB -0.088 63.010 63.200 -0.170 0.000 0.814 147 S HN 0.403 nan 8.310 nan 0.000 0.503 148 F N 1.769 121.658 119.950 -0.103 0.000 2.234 148 F HA 0.406 4.905 4.527 -0.046 0.000 0.299 148 F C 0.700 176.380 175.800 -0.199 0.000 1.087 148 F CA 0.289 58.224 58.000 -0.108 0.000 1.340 148 F CB -0.269 38.696 39.000 -0.059 0.000 1.031 148 F HN 0.584 nan 8.300 nan 0.000 0.500 149 A N -0.234 122.098 122.820 -0.815 0.000 2.604 149 A HA 0.705 4.999 4.320 -0.044 0.000 0.295 149 A C -0.594 176.338 177.584 -1.088 0.000 1.067 149 A CA -0.102 51.456 52.037 -0.799 0.000 0.683 149 A CB 0.722 19.271 19.000 -0.752 0.000 1.281 149 A HN 0.600 nan 8.150 nan 0.000 0.407 150 S N -0.982 114.363 115.700 -0.591 0.000 2.794 150 S HA 0.887 5.331 4.470 -0.044 0.000 0.299 150 S C -0.344 174.245 174.600 -0.019 0.000 1.179 150 S CA -0.240 57.770 58.200 -0.316 0.000 0.838 150 S CB 1.048 64.148 63.200 -0.167 0.000 1.206 150 S HN 2.608 nan 8.310 nan 0.000 0.523 151 c N -0.062 118.585 118.600 0.078 0.000 3.284 151 c HA 0.675 5.219 4.570 -0.044 0.000 0.338 151 c C -0.819 173.326 174.090 0.092 0.000 1.237 151 c CA -1.208 55.186 56.329 0.108 0.000 1.276 151 c CB -0.441 42.171 42.510 0.170 0.000 1.601 151 c HN 1.054 nan 8.230 nan 0.000 0.494 152 L N 2.309 123.577 121.223 0.075 0.000 2.456 152 L HA 0.457 4.771 4.340 -0.044 0.000 0.272 152 L C 0.230 177.160 176.870 0.100 0.000 1.189 152 L CA 0.538 55.423 54.840 0.075 0.000 0.846 152 L CB 0.493 42.583 42.059 0.052 0.000 1.111 152 L HN 0.917 nan 8.230 nan 0.000 0.475 153 M N 2.477 122.155 119.600 0.129 0.000 2.422 153 M HA 0.310 4.763 4.480 -0.044 0.000 0.200 153 M C -0.575 175.859 176.300 0.223 0.000 0.964 153 M CA -0.254 55.148 55.300 0.171 0.000 0.916 153 M CB 1.253 33.978 32.600 0.209 0.000 2.643 153 M HN 0.632 nan 8.290 nan 0.000 0.429 154 G N 3.548 112.427 108.800 0.131 0.000 2.361 154 G HA2 0.324 4.258 3.960 -0.044 0.000 0.260 154 G HA3 0.324 4.258 3.960 -0.044 0.000 0.260 154 G C -0.517 174.464 174.900 0.136 0.000 1.261 154 G CA -0.070 45.066 45.100 0.061 0.000 0.897 154 G HN 0.933 nan 8.290 nan 0.000 0.499 155 Y N -0.763 119.600 120.300 0.106 0.000 2.448 155 Y HA 0.396 4.919 4.550 -0.046 0.000 0.257 155 Y C 0.832 176.776 175.900 0.074 0.000 1.089 155 Y CA -0.673 57.502 58.100 0.125 0.000 1.245 155 Y CB 0.130 38.772 38.460 0.305 0.000 1.282 155 Y HN 0.406 nan 8.280 nan 0.000 0.529 156 Q N 1.928 121.530 119.800 -0.330 0.000 2.230 156 Q HA 0.161 4.474 4.340 -0.044 0.000 0.248 156 Q C -0.817 175.108 176.000 -0.124 0.000 0.915 156 Q CA -0.634 55.039 55.803 -0.218 0.000 0.900 156 Q CB 0.788 29.329 28.738 -0.329 0.000 1.229 156 Q HN 0.218 nan 8.270 nan 0.000 0.439 157 D N 1.442 121.792 120.400 -0.083 0.000 3.038 157 D HA -0.149 4.465 4.640 -0.044 0.000 0.229 157 D C -1.216 175.050 176.300 -0.057 0.000 1.182 157 D CA 0.996 54.955 54.000 -0.068 0.000 0.852 157 D CB -0.743 40.005 40.800 -0.087 0.000 0.932 157 D HN 0.381 nan 8.370 nan 0.000 0.406 158 S N -0.375 115.299 115.700 -0.044 0.000 2.706 158 S HA 0.377 4.821 4.470 -0.044 0.000 0.270 158 S C 1.108 175.677 174.600 -0.052 0.000 1.163 158 S CA -0.185 57.986 58.200 -0.049 0.000 1.042 158 S CB 1.256 64.425 63.200 -0.051 0.000 1.079 158 S HN 0.071 nan 8.310 nan 0.000 0.474 159 S N 2.282 117.950 115.700 -0.052 0.000 2.368 159 S HA -0.079 4.365 4.470 -0.044 0.000 0.225 159 S C 1.036 175.569 174.600 -0.111 0.000 1.030 159 S CA 1.250 59.415 58.200 -0.058 0.000 0.999 159 S CB -0.691 62.480 63.200 -0.048 0.000 0.844 159 S HN 1.040 nan 8.310 nan 0.000 0.459 160 V N 1.867 121.712 119.914 -0.115 0.000 2.493 160 V HA 0.259 4.353 4.120 -0.044 0.000 0.292 160 V C -2.765 173.212 176.094 -0.195 0.000 1.016 160 V CA -2.184 60.024 62.300 -0.154 0.000 1.097 160 V CB -0.669 31.087 31.823 -0.113 0.000 0.947 160 V HN 0.020 nan 8.190 nan 0.000 0.479 161 P HA 0.300 nan 4.420 nan 0.000 0.271 161 P C -0.210 176.949 177.300 -0.236 0.000 1.216 161 P CA 0.151 63.065 63.100 -0.311 0.000 0.771 161 P CB 0.669 32.095 31.700 -0.457 0.000 0.864 162 S N 1.226 116.741 115.700 -0.308 0.000 2.585 162 S HA 0.452 4.896 4.470 -0.044 0.000 0.277 162 S C 0.071 174.667 174.600 -0.007 0.000 1.241 162 S CA -0.475 57.632 58.200 -0.155 0.000 1.041 162 S CB 0.485 63.609 63.200 -0.127 0.000 0.987 162 S HN 0.320 nan 8.310 nan 0.000 0.512 163 T N 2.516 117.104 114.554 0.057 0.000 2.758 163 T HA 0.483 4.806 4.350 -0.044 0.000 0.285 163 T C -0.074 174.689 174.700 0.104 0.000 0.981 163 T CA -0.323 61.845 62.100 0.113 0.000 0.965 163 T CB 0.140 69.043 68.868 0.059 0.000 0.927 163 T HN 0.408 nan 8.240 nan 0.000 0.448 164 I N 3.102 123.737 120.570 0.109 0.000 2.385 164 I HA 0.498 4.642 4.170 -0.044 0.000 0.294 164 I C 0.520 176.627 176.117 -0.015 0.000 0.988 164 I CA -0.645 60.653 61.300 -0.002 0.000 1.265 164 I CB 1.274 39.174 38.000 -0.166 0.000 1.388 164 I HN 0.284 nan 8.210 nan 0.000 0.480 165 R N 5.311 125.780 120.500 -0.051 0.000 2.468 165 R HA 0.545 4.858 4.340 -0.044 0.000 0.302 165 R C -1.785 174.460 176.300 -0.092 0.000 1.041 165 R CA -0.479 55.588 56.100 -0.055 0.000 0.899 165 R CB 1.406 31.667 30.300 -0.064 0.000 1.167 165 R HN 0.435 nan 8.270 nan 0.000 0.483 166 V N 3.868 123.744 119.914 -0.064 0.000 2.370 166 V HA 0.399 4.493 4.120 -0.044 0.000 0.279 166 V C 0.126 176.123 176.094 -0.161 0.000 1.029 166 V CA -0.489 61.761 62.300 -0.084 0.000 0.870 166 V CB 1.406 33.239 31.823 0.016 0.000 0.984 166 V HN 0.857 nan 8.190 nan 0.000 0.451 167 T N 2.336 116.763 114.554 -0.213 0.000 2.848 167 T HA 0.633 4.957 4.350 -0.044 0.000 0.285 167 T C -1.257 173.263 174.700 -0.301 0.000 0.995 167 T CA -0.642 61.281 62.100 -0.294 0.000 0.970 167 T CB 1.503 70.243 68.868 -0.213 0.000 0.976 167 T HN 0.549 nan 8.240 nan 0.000 0.441 168 Y N 2.839 122.735 120.300 -0.674 0.000 2.488 168 Y HA 0.428 4.950 4.550 -0.046 0.000 0.330 168 Y C -1.002 174.681 175.900 -0.361 0.000 1.013 168 Y CA -1.141 56.630 58.100 -0.547 0.000 1.304 168 Y CB 1.194 39.167 38.460 -0.812 0.000 1.098 168 Y HN 0.776 nan 8.280 nan 0.000 0.498 169 D N 6.973 127.048 120.400 -0.542 0.000 2.411 169 D HA 0.036 4.650 4.640 -0.044 0.000 0.225 169 D C 0.970 176.916 176.300 -0.589 0.000 1.156 169 D CA 0.078 53.809 54.000 -0.448 0.000 0.874 169 D CB 1.048 41.690 40.800 -0.264 0.000 1.034 169 D HN 0.741 nan 8.370 nan 0.000 0.502 170 L N 4.020 124.894 121.223 -0.583 0.000 2.017 170 L HA -0.164 4.150 4.340 -0.044 0.000 0.208 170 L C 1.333 178.082 176.870 -0.202 0.000 1.073 170 L CA 1.854 56.446 54.840 -0.412 0.000 0.745 170 L CB -0.333 41.643 42.059 -0.139 0.000 0.894 170 L HN 0.338 nan 8.230 nan 0.000 0.432 171 E N -0.016 120.099 120.200 -0.142 0.000 2.085 171 E HA -0.251 4.073 4.350 -0.044 0.000 0.194 171 E C 1.260 177.807 176.600 -0.088 0.000 0.994 171 E CA 1.382 57.732 56.400 -0.083 0.000 0.801 171 E CB -0.297 29.366 29.700 -0.062 0.000 0.743 171 E HN 0.360 nan 8.360 nan 0.000 0.453 172 D N 0.791 121.121 120.400 -0.117 0.000 2.644 172 D HA -0.060 4.554 4.640 -0.044 0.000 0.252 172 D C -0.697 175.547 176.300 -0.094 0.000 1.254 172 D CA 0.219 54.159 54.000 -0.099 0.000 0.884 172 D CB -0.597 40.136 40.800 -0.111 0.000 1.034 172 D HN 0.011 nan 8.370 nan 0.000 0.473 173 D N 1.206 121.556 120.400 -0.083 0.000 2.775 173 D HA -0.228 4.386 4.640 -0.044 0.000 0.235 173 D C -0.290 175.969 176.300 -0.068 0.000 1.120 173 D CA 0.557 54.521 54.000 -0.060 0.000 0.708 173 D CB -1.331 39.447 40.800 -0.037 0.000 1.084 173 D HN 0.421 nan 8.370 nan 0.000 0.434 174 N N -2.283 116.338 118.700 -0.131 0.000 2.818 174 N HA -0.238 4.476 4.740 -0.044 0.000 0.250 174 N C 0.225 175.688 175.510 -0.077 0.000 1.108 174 N CA 0.539 53.517 53.050 -0.121 0.000 0.745 174 N CB -1.493 37.023 38.487 0.048 0.000 1.104 174 N HN 0.491 nan 8.380 nan 0.000 0.557 175 L N 0.923 122.057 121.223 -0.149 0.000 2.513 175 L HA 0.318 4.632 4.340 -0.044 0.000 0.272 175 L C 0.029 176.891 176.870 -0.013 0.000 1.187 175 L CA 0.100 54.898 54.840 -0.070 0.000 0.895 175 L CB 0.285 42.285 42.059 -0.097 0.000 1.147 175 L HN 0.241 nan 8.230 nan 0.000 0.483 176 L N 6.245 127.533 121.223 0.109 0.000 2.376 176 L HA 0.608 4.921 4.340 -0.044 0.000 0.275 176 L C -0.930 175.983 176.870 0.073 0.000 0.987 176 L CA -0.331 54.616 54.840 0.178 0.000 0.828 176 L CB 1.217 43.460 42.059 0.307 0.000 1.249 176 L HN 0.809 nan 8.230 nan 0.000 0.409 177 K N 4.629 125.008 120.400 -0.035 0.000 2.443 177 K HA 0.782 5.075 4.320 -0.044 0.000 0.252 177 K C -2.030 174.432 176.600 -0.231 0.000 0.933 177 K CA -0.710 55.502 56.287 -0.125 0.000 0.792 177 K CB 2.159 34.600 32.500 -0.099 0.000 1.185 177 K HN 0.434 nan 8.250 nan 0.000 0.425 178 V N 3.645 123.292 119.914 -0.444 0.000 2.459 178 V HA 0.407 4.500 4.120 -0.044 0.000 0.295 178 V C -0.711 175.183 176.094 -0.334 0.000 1.029 178 V CA -0.688 61.330 62.300 -0.470 0.000 0.874 178 V CB 1.468 32.781 31.823 -0.851 0.000 0.985 178 V HN 0.847 nan 8.190 nan 0.000 0.438 179 Q N 2.307 121.990 119.800 -0.196 0.000 2.372 179 Q HA 0.701 5.015 4.340 -0.044 0.000 0.273 179 Q C -1.537 174.425 176.000 -0.063 0.000 1.078 179 Q CA -0.674 55.059 55.803 -0.116 0.000 0.806 179 Q CB 3.106 31.789 28.738 -0.092 0.000 1.332 179 Q HN 0.574 nan 8.270 nan 0.000 0.435 180 V N 2.694 122.594 119.914 -0.024 0.000 2.350 180 V HA 0.194 4.288 4.120 -0.044 0.000 0.285 180 V C -0.951 175.151 176.094 0.012 0.000 1.014 180 V CA -0.611 61.701 62.300 0.020 0.000 0.831 180 V CB 1.251 33.109 31.823 0.058 0.000 1.000 180 V HN 0.885 nan 8.190 nan 0.000 0.433 181 D N 4.213 124.619 120.400 0.009 0.000 2.689 181 D HA -0.196 4.418 4.640 -0.044 0.000 0.237 181 D C 0.531 176.821 176.300 -0.017 0.000 1.148 181 D CA 1.018 55.015 54.000 -0.005 0.000 0.656 181 D CB -1.237 39.559 40.800 -0.007 0.000 1.050 181 D HN 0.833 nan 8.370 nan 0.000 0.426 182 N N -1.232 117.453 118.700 -0.026 0.000 2.758 182 N HA -0.236 4.478 4.740 -0.044 0.000 0.248 182 N C -0.553 174.938 175.510 -0.032 0.000 1.076 182 N CA 1.105 54.133 53.050 -0.037 0.000 0.696 182 N CB -0.689 37.775 38.487 -0.038 0.000 0.979 182 N HN 0.563 nan 8.380 nan 0.000 0.550 183 K N 0.280 120.664 120.400 -0.028 0.000 2.443 183 K HA 0.421 4.715 4.320 -0.044 0.000 0.252 183 K C -0.145 176.438 176.600 -0.028 0.000 0.933 183 K CA -0.694 55.581 56.287 -0.020 0.000 0.792 183 K CB 2.483 34.980 32.500 -0.005 0.000 1.185 183 K HN -0.143 nan 8.250 nan 0.000 0.425 184 V N 3.089 122.987 119.914 -0.026 0.000 2.450 184 V HA -0.075 4.018 4.120 -0.044 0.000 0.281 184 V C 1.254 177.341 176.094 -0.011 0.000 1.019 184 V CA -0.206 62.072 62.300 -0.036 0.000 1.062 184 V CB 0.544 32.354 31.823 -0.021 0.000 0.979 184 V HN 1.016 nan 8.190 nan 0.000 0.477 185 c N 6.125 124.697 118.600 -0.048 0.000 2.631 185 c HA 0.364 4.908 4.570 -0.044 0.000 0.283 185 c C 0.696 174.885 174.090 0.166 0.000 1.295 185 c CA 0.782 57.130 56.329 0.031 0.000 1.697 185 c CB -0.537 41.951 42.510 -0.037 0.000 2.128 185 c HN 0.867 nan 8.230 nan 0.000 0.503 186 F N 0.340 120.300 119.950 0.017 0.000 2.923 186 F HA 0.639 5.146 4.527 -0.034 0.000 0.323 186 F C -1.060 174.775 175.800 0.058 0.000 1.189 186 F CA -0.655 57.366 58.000 0.036 0.000 0.930 186 F CB 0.723 39.743 39.000 0.033 0.000 1.414 186 F HN 0.456 nan 8.300 nan 0.000 0.496 187 Q N 0.370 120.373 119.800 0.338 0.000 2.578 187 Q HA 0.642 4.956 4.340 -0.044 0.000 0.284 187 Q C -2.007 174.167 176.000 0.290 0.000 0.960 187 Q CA -0.782 55.159 55.803 0.230 0.000 0.809 187 Q CB 2.427 31.210 28.738 0.076 0.000 1.462 187 Q HN 1.105 nan 8.270 nan 0.000 0.392 188 T N -0.230 114.458 114.554 0.223 0.000 2.893 188 T HA 0.459 4.782 4.350 -0.044 0.000 0.337 188 T C -1.207 173.537 174.700 0.073 0.000 1.587 188 T CA -0.470 61.723 62.100 0.155 0.000 1.066 188 T CB 1.696 70.683 68.868 0.198 0.000 1.414 188 T HN 0.721 nan 8.240 nan 0.000 0.488 189 R N 1.461 121.976 120.500 0.026 0.000 2.565 189 R HA 0.300 4.613 4.340 -0.044 0.000 0.347 189 R C 1.528 177.809 176.300 -0.031 0.000 1.010 189 R CA -0.198 55.904 56.100 0.003 0.000 1.126 189 R CB 0.401 30.701 30.300 -0.001 0.000 1.331 189 R HN 0.433 nan 8.270 nan 0.000 0.552 190 K N 0.358 120.714 120.400 -0.074 0.000 2.305 190 K HA 0.081 4.375 4.320 -0.044 0.000 0.199 190 K C 0.363 176.852 176.600 -0.185 0.000 1.047 190 K CA 0.547 56.766 56.287 -0.113 0.000 0.976 190 K CB 0.596 33.024 32.500 -0.120 0.000 0.765 190 K HN -0.083 nan 8.250 nan 0.000 0.474 191 V N 1.610 121.370 119.914 -0.256 0.000 2.465 191 V HA 0.265 4.358 4.120 -0.044 0.000 0.279 191 V C -0.142 175.807 176.094 -0.242 0.000 1.045 191 V CA -0.634 61.442 62.300 -0.373 0.000 0.938 191 V CB 1.334 32.800 31.823 -0.594 0.000 0.986 191 V HN 0.120 nan 8.190 nan 0.000 0.467 192 R N 3.755 124.102 120.500 -0.255 0.000 2.545 192 R HA 0.400 4.714 4.340 -0.044 0.000 0.289 192 R C -1.437 174.827 176.300 -0.060 0.000 1.327 192 R CA -0.573 55.499 56.100 -0.047 0.000 1.040 192 R CB 0.695 31.022 30.300 0.046 0.000 1.176 192 R HN 0.580 nan 8.270 nan 0.000 0.518 193 F N 5.480 125.492 119.950 0.103 0.000 2.519 193 F HA 0.149 4.649 4.527 -0.045 0.000 0.375 193 F C -1.131 174.823 175.800 0.256 0.000 1.084 193 F CA -1.257 56.835 58.000 0.154 0.000 1.147 193 F CB 0.086 39.078 39.000 -0.013 0.000 1.088 193 F HN 0.272 nan 8.300 nan 0.000 0.555 194 P HA 0.037 nan 4.420 nan 0.000 0.266 194 P C -0.286 177.239 177.300 0.376 0.000 1.195 194 P CA -0.294 62.992 63.100 0.309 0.000 0.768 194 P CB 0.695 32.521 31.700 0.209 0.000 0.838 195 S N 0.964 116.826 115.700 0.270 0.000 2.569 195 S HA 0.517 4.961 4.470 -0.044 0.000 0.274 195 S C 0.692 175.385 174.600 0.156 0.000 1.353 195 S CA 0.411 58.752 58.200 0.235 0.000 1.023 195 S CB 0.081 63.368 63.200 0.146 0.000 0.876 195 S HN 1.032 nan 8.310 nan 0.000 0.540 196 G N -0.189 108.671 108.800 0.101 0.000 2.362 196 G HA2 0.339 4.273 3.960 -0.044 0.000 0.288 196 G HA3 0.339 4.273 3.960 -0.044 0.000 0.288 196 G C -1.017 173.827 174.900 -0.093 0.000 1.305 196 G CA -0.358 44.715 45.100 -0.045 0.000 0.910 196 G HN 1.100 nan 8.290 nan 0.000 0.518 197 S N -0.733 114.839 115.700 -0.212 0.000 2.462 197 S HA 0.779 5.223 4.470 -0.044 0.000 0.294 197 S C -1.139 173.268 174.600 -0.321 0.000 1.144 197 S CA -0.467 57.619 58.200 -0.191 0.000 1.088 197 S CB 0.488 63.602 63.200 -0.144 0.000 1.009 197 S HN 0.510 nan 8.310 nan 0.000 0.484 198 Y N 2.908 123.088 120.300 -0.200 0.000 2.429 198 Y HA 0.598 5.123 4.550 -0.041 0.000 0.342 198 Y C 0.444 176.181 175.900 -0.271 0.000 1.004 198 Y CA -1.080 56.813 58.100 -0.345 0.000 1.075 198 Y CB 1.147 39.154 38.460 -0.755 0.000 1.214 198 Y HN 0.461 nan 8.280 nan 0.000 0.455 199 R N 3.235 123.698 120.500 -0.062 0.000 2.428 199 R HA 0.585 4.899 4.340 -0.044 0.000 0.294 199 R C -1.255 175.189 176.300 0.241 0.000 1.000 199 R CA -0.763 55.394 56.100 0.095 0.000 0.960 199 R CB 0.730 31.077 30.300 0.078 0.000 1.076 199 R HN 0.679 nan 8.270 nan 0.000 0.475 200 I N 0.784 121.570 120.570 0.359 0.000 2.478 200 I HA 0.638 4.782 4.170 -0.044 0.000 0.287 200 I C 0.299 176.700 176.117 0.473 0.000 1.042 200 I CA -0.500 61.042 61.300 0.403 0.000 1.067 200 I CB 2.335 40.458 38.000 0.205 0.000 1.233 200 I HN 0.699 nan 8.210 nan 0.000 0.431 201 G N 3.928 112.854 108.800 0.210 0.000 2.495 201 G HA2 0.552 4.486 3.960 -0.044 0.000 0.294 201 G HA3 0.552 4.486 3.960 -0.044 0.000 0.294 201 G C -2.253 172.338 174.900 -0.515 0.000 1.397 201 G CA -0.548 44.403 45.100 -0.248 0.000 0.790 201 G HN 0.380 nan 8.290 nan 0.000 0.486 202 V N 0.112 119.619 119.914 -0.678 0.000 2.735 202 V HA 0.918 5.012 4.120 -0.044 0.000 0.310 202 V C -0.074 175.684 176.094 -0.561 0.000 1.061 202 V CA 0.425 62.254 62.300 -0.786 0.000 0.913 202 V CB 2.017 33.161 31.823 -1.132 0.000 1.005 202 V HN 1.640 nan 8.190 nan 0.000 0.428 203 T N 3.155 117.471 114.554 -0.397 0.000 2.901 203 T HA 0.980 5.304 4.350 -0.044 0.000 0.293 203 T C -0.507 174.021 174.700 -0.287 0.000 1.084 203 T CA -0.201 61.788 62.100 -0.185 0.000 1.008 203 T CB 1.928 70.859 68.868 0.105 0.000 1.170 203 T HN 1.953 nan 8.240 nan 0.000 0.509 204 A N 1.164 123.881 122.820 -0.171 0.000 2.601 204 A HA 0.840 5.134 4.320 -0.044 0.000 0.291 204 A C -1.490 176.065 177.584 -0.047 0.000 1.075 204 A CA -1.013 50.887 52.037 -0.227 0.000 0.671 204 A CB 1.716 20.491 19.000 -0.375 0.000 1.277 204 A HN 1.337 nan 8.150 nan 0.000 0.417 205 Q N -0.455 119.337 119.800 -0.015 0.000 2.522 205 Q HA 0.530 4.844 4.340 -0.044 0.000 0.285 205 Q C -1.201 174.888 176.000 0.148 0.000 0.982 205 Q CA -0.523 55.320 55.803 0.068 0.000 0.805 205 Q CB 1.218 29.971 28.738 0.025 0.000 1.457 205 Q HN 0.672 nan 8.270 nan 0.000 0.394 206 N N 0.133 118.917 118.700 0.141 0.000 2.177 206 N HA 0.262 4.976 4.740 -0.044 0.000 0.218 206 N C 0.740 176.282 175.510 0.053 0.000 1.182 206 N CA 0.516 53.656 53.050 0.150 0.000 0.882 206 N CB 1.099 39.657 38.487 0.120 0.000 1.052 206 N HN 1.040 nan 8.380 nan 0.000 0.519 207 G N 0.697 109.514 108.800 0.028 0.000 2.622 207 G HA2 -0.111 3.823 3.960 -0.044 0.000 0.272 207 G HA3 -0.111 3.823 3.960 -0.044 0.000 0.272 207 G C 0.508 175.398 174.900 -0.016 0.000 1.308 207 G CA 0.602 45.701 45.100 -0.001 0.000 0.919 207 G HN 0.916 nan 8.290 nan 0.000 0.565 208 A N -1.588 121.221 122.820 -0.018 0.000 2.431 208 A HA 0.627 4.921 4.320 -0.044 0.000 0.239 208 A C 0.887 178.455 177.584 -0.026 0.000 1.230 208 A CA 1.059 53.083 52.037 -0.022 0.000 0.928 208 A CB 0.410 19.404 19.000 -0.012 0.000 1.006 208 A HN 1.527 nan 8.150 nan 0.000 0.520 209 V N 2.143 122.041 119.914 -0.026 0.000 2.446 209 V HA 0.104 4.198 4.120 -0.044 0.000 0.276 209 V C 0.990 177.066 176.094 -0.030 0.000 1.030 209 V CA 0.813 63.108 62.300 -0.008 0.000 1.033 209 V CB -0.217 31.620 31.823 0.022 0.000 0.993 209 V HN 0.741 nan 8.190 nan 0.000 0.477 210 N N 3.892 122.595 118.700 0.006 0.000 2.925 210 N HA -0.198 4.516 4.740 -0.044 0.000 0.244 210 N C 0.322 175.834 175.510 0.004 0.000 1.000 210 N CA 1.007 54.078 53.050 0.035 0.000 0.895 210 N CB -1.292 37.268 38.487 0.121 0.000 1.119 210 N HN 0.851 nan 8.380 nan 0.000 0.569 211 N N -0.685 117.995 118.700 -0.033 0.000 2.705 211 N HA -0.247 4.467 4.740 -0.044 0.000 0.255 211 N C -0.520 174.938 175.510 -0.086 0.000 1.008 211 N CA 1.407 54.432 53.050 -0.041 0.000 0.742 211 N CB -1.987 36.497 38.487 -0.005 0.000 0.906 211 N HN 0.953 nan 8.380 nan 0.000 0.541 212 N N -1.351 117.212 118.700 -0.229 0.000 2.513 212 N HA 0.507 5.221 4.740 -0.044 0.000 0.274 212 N C 0.375 175.728 175.510 -0.262 0.000 1.189 212 N CA -0.128 52.627 53.050 -0.492 0.000 0.975 212 N CB 1.109 38.816 38.487 -1.301 0.000 1.157 212 N HN 0.156 nan 8.380 nan 0.000 0.465 213 A N 0.668 123.391 122.820 -0.161 0.000 2.701 213 A HA 0.125 4.419 4.320 -0.044 0.000 0.297 213 A C 0.175 177.744 177.584 -0.025 0.000 1.197 213 A CA -0.543 51.467 52.037 -0.044 0.000 0.963 213 A CB -0.737 18.272 19.000 0.016 0.000 1.175 213 A HN 0.839 nan 8.150 nan 0.000 0.531 214 E N 0.784 120.938 120.200 -0.077 0.000 2.417 214 E HA 0.187 4.511 4.350 -0.044 0.000 0.261 214 E C -0.383 176.141 176.600 -0.127 0.000 1.000 214 E CA 0.196 56.549 56.400 -0.078 0.000 0.919 214 E CB 0.338 29.993 29.700 -0.075 0.000 0.955 214 E HN 0.248 nan 8.360 nan 0.000 0.455 215 S N 4.896 120.479 115.700 -0.195 0.000 2.566 215 S HA 0.371 4.815 4.470 -0.044 0.000 0.324 215 S C -1.259 173.239 174.600 -0.171 0.000 1.081 215 S CA -0.694 57.447 58.200 -0.099 0.000 1.105 215 S CB 0.116 63.300 63.200 -0.028 0.000 0.981 215 S HN 0.400 nan 8.310 nan 0.000 0.464 216 F N 3.454 123.457 119.950 0.089 0.000 2.405 216 F HA 0.453 4.952 4.527 -0.046 0.000 0.355 216 F C 0.841 176.686 175.800 0.074 0.000 1.121 216 F CA -0.441 57.626 58.000 0.112 0.000 1.112 216 F CB 1.257 40.290 39.000 0.055 0.000 1.126 216 F HN 0.505 nan 8.300 nan 0.000 0.481 217 E N 4.075 124.439 120.200 0.274 0.000 2.288 217 E HA 0.541 4.865 4.350 -0.044 0.000 0.268 217 E C -1.092 175.597 176.600 0.149 0.000 0.885 217 E CA -0.900 55.551 56.400 0.085 0.000 0.767 217 E CB 2.704 32.373 29.700 -0.052 0.000 1.220 217 E HN 0.257 nan 8.360 nan 0.000 0.427 218 I N 2.375 122.937 120.570 -0.013 0.000 2.404 218 I HA 0.226 4.369 4.170 -0.044 0.000 0.293 218 I C -0.016 176.019 176.117 -0.137 0.000 0.992 218 I CA -0.354 61.012 61.300 0.110 0.000 1.149 218 I CB 0.656 38.748 38.000 0.154 0.000 1.315 218 I HN 0.666 nan 8.210 nan 0.000 0.446 219 F N 3.649 123.680 119.950 0.136 0.000 2.694 219 F HA 0.320 4.823 4.527 -0.040 0.000 0.292 219 F C 0.926 176.748 175.800 0.037 0.000 1.121 219 F CA 0.113 58.153 58.000 0.067 0.000 1.352 219 F CB 0.581 39.615 39.000 0.056 0.000 1.107 219 F HN 0.374 nan 8.300 nan 0.000 0.597 220 K N 0.586 121.117 120.400 0.219 0.000 2.598 220 K HA 0.408 4.702 4.320 -0.044 0.000 0.271 220 K C -1.896 174.702 176.600 -0.004 0.000 0.947 220 K CA -0.651 55.689 56.287 0.088 0.000 0.854 220 K CB 2.082 34.648 32.500 0.109 0.000 1.401 220 K HN -0.168 nan 8.250 nan 0.000 0.415 221 M N 3.252 122.756 119.600 -0.160 0.000 2.322 221 M HA 0.329 4.783 4.480 -0.044 0.000 0.285 221 M C -2.097 174.061 176.300 -0.236 0.000 1.119 221 M CA -0.184 54.879 55.300 -0.394 0.000 0.953 221 M CB 2.184 34.295 32.600 -0.815 0.000 1.701 221 M HN 0.747 nan 8.290 nan 0.000 0.479 222 Q N 2.912 122.564 119.800 -0.247 0.000 2.356 222 Q HA 0.653 4.967 4.340 -0.044 0.000 0.270 222 Q C -1.917 173.864 176.000 -0.365 0.000 1.058 222 Q CA -0.482 55.145 55.803 -0.293 0.000 0.802 222 Q CB 3.593 32.181 28.738 -0.250 0.000 1.303 222 Q HN 0.634 nan 8.270 nan 0.000 0.444 223 F N 2.091 121.668 119.950 -0.622 0.000 2.551 223 F HA 0.683 5.189 4.527 -0.035 0.000 0.316 223 F C -1.552 173.879 175.800 -0.614 0.000 1.089 223 F CA -0.607 57.121 58.000 -0.453 0.000 0.915 223 F CB 1.090 39.937 39.000 -0.255 0.000 1.186 223 F HN 0.483 nan 8.300 nan 0.000 0.456 224 F N 2.246 121.988 119.950 -0.347 0.000 2.629 224 F HA 0.449 4.960 4.527 -0.027 0.000 0.316 224 F C -0.537 175.223 175.800 -0.068 0.000 1.081 224 F CA -1.122 56.823 58.000 -0.092 0.000 0.954 224 F CB 1.434 40.367 39.000 -0.113 0.000 1.337 224 F HN 0.251 nan 8.300 nan 0.000 0.474 225 N N 0.683 119.555 118.700 0.287 0.000 2.392 225 N HA 0.542 5.256 4.740 -0.044 0.000 0.283 225 N C -0.042 175.576 175.510 0.181 0.000 1.003 225 N CA 0.334 53.554 53.050 0.283 0.000 0.892 225 N CB 1.740 40.410 38.487 0.306 0.000 1.193 225 N HN 0.939 nan 8.380 nan 0.000 0.487 226 G N 0.097 108.987 108.800 0.150 0.000 2.888 226 G HA2 -0.191 3.743 3.960 -0.044 0.000 0.441 226 G HA3 -0.191 3.743 3.960 -0.044 0.000 0.441 226 G C 0.021 174.901 174.900 -0.033 0.000 1.461 226 G CA -0.110 45.017 45.100 0.045 0.000 0.897 226 G HN 0.663 nan 8.290 nan 0.000 0.547 227 V N 0.000 119.861 119.914 -0.088 0.000 2.409 227 V HA 0.000 4.094 4.120 -0.044 0.000 0.244 227 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 227 V CB 0.000 31.728 31.823 -0.159 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556