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 3kw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.055 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 1 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 2 P HA 0.444 nan 4.420 nan 0.000 0.345 2 P C -0.766 176.504 177.300 -0.050 0.000 1.344 2 P CA -0.097 62.973 63.100 -0.050 0.000 0.803 2 P CB 0.440 32.109 31.700 -0.052 0.000 1.876 3 D N 0.298 120.680 120.400 -0.030 0.000 2.498 3 D HA 0.225 4.865 4.640 -0.000 0.000 0.229 3 D C -0.485 175.847 176.300 0.053 0.000 1.188 3 D CA 0.040 54.045 54.000 0.010 0.000 1.028 3 D CB -0.744 40.064 40.800 0.014 0.000 1.087 3 D HN 0.460 nan 8.370 nan 0.000 0.510 4 S N 0.921 116.578 115.700 -0.072 0.000 2.661 4 S HA 0.679 5.149 4.470 -0.000 0.000 0.268 4 S C -1.181 173.111 174.600 -0.513 0.000 1.162 4 S CA -0.888 57.125 58.200 -0.313 0.000 0.817 4 S CB 2.110 65.172 63.200 -0.230 0.000 1.141 4 S HN 0.243 nan 8.310 nan 0.000 0.477 5 V N 0.532 119.986 119.914 -0.768 0.000 3.077 5 V HA 0.704 4.824 4.120 -0.000 0.000 0.299 5 V C -2.307 173.463 176.094 -0.541 0.000 1.276 5 V CA -0.334 61.570 62.300 -0.659 0.000 0.993 5 V CB 2.183 33.527 31.823 -0.799 0.000 1.076 5 V HN 1.147 nan 8.190 nan 0.000 0.434 6 D N 3.787 123.915 120.400 -0.454 0.000 2.358 6 D HA 0.309 4.949 4.640 -0.000 0.000 0.253 6 D C -0.128 176.008 176.300 -0.272 0.000 1.288 6 D CA -0.216 53.622 54.000 -0.269 0.000 0.950 6 D CB 1.116 41.818 40.800 -0.163 0.000 1.197 6 D HN 0.487 nan 8.370 nan 0.000 0.550 7 Y N 2.040 122.291 120.300 -0.082 0.000 2.574 7 Y HA -0.002 4.548 4.550 0.000 0.000 0.294 7 Y C 2.236 178.156 175.900 0.034 0.000 1.142 7 Y CA 0.731 58.797 58.100 -0.057 0.000 1.314 7 Y CB 0.054 38.483 38.460 -0.052 0.000 0.991 7 Y HN 0.296 nan 8.280 nan 0.000 0.555 8 R N 0.288 120.854 120.500 0.110 0.000 2.120 8 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 8 R C 1.596 177.933 176.300 0.062 0.000 1.123 8 R CA 1.361 57.507 56.100 0.076 0.000 0.975 8 R CB -0.202 30.057 30.300 -0.067 0.000 0.866 8 R HN 0.297 nan 8.270 nan 0.000 0.446 9 K N 0.397 120.807 120.400 0.017 0.000 2.487 9 K HA 0.005 4.325 4.320 -0.000 0.000 0.192 9 K C 0.952 177.583 176.600 0.052 0.000 1.027 9 K CA 0.617 56.912 56.287 0.013 0.000 1.054 9 K CB 0.350 32.830 32.500 -0.033 0.000 0.824 9 K HN 0.086 nan 8.250 nan 0.000 0.510 10 K N -0.352 120.121 120.400 0.123 0.000 2.387 10 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 10 K C 0.550 177.344 176.600 0.325 0.000 1.030 10 K CA 0.273 56.688 56.287 0.214 0.000 1.099 10 K CB 1.301 33.932 32.500 0.220 0.000 0.863 10 K HN 0.219 nan 8.250 nan 0.000 0.529 11 G N 1.085 110.027 108.800 0.237 0.000 2.143 11 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 11 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 11 G C 0.230 175.220 174.900 0.149 0.000 0.991 11 G CA 0.148 45.344 45.100 0.159 0.000 0.689 11 G HN 0.354 nan 8.290 nan 0.000 0.522 12 Y N -0.557 119.807 120.300 0.106 0.000 2.457 12 Y HA 0.451 5.001 4.550 -0.000 0.000 0.263 12 Y C 1.214 177.153 175.900 0.065 0.000 1.164 12 Y CA 0.253 58.395 58.100 0.069 0.000 1.274 12 Y CB 0.918 39.411 38.460 0.056 0.000 1.097 12 Y HN 0.201 nan 8.280 nan 0.000 0.523 13 V N 0.535 120.589 119.914 0.233 0.000 2.588 13 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 13 V C 0.171 176.355 176.094 0.151 0.000 1.042 13 V CA -1.135 61.283 62.300 0.195 0.000 0.877 13 V CB 1.549 33.522 31.823 0.250 0.000 0.996 13 V HN 0.190 nan 8.190 nan 0.000 0.425 14 T N 3.181 117.809 114.554 0.123 0.000 2.816 14 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 14 T C -2.533 172.237 174.700 0.116 0.000 0.993 14 T CA -1.826 60.333 62.100 0.099 0.000 0.994 14 T CB 1.128 70.040 68.868 0.074 0.000 1.025 14 T HN 0.436 nan 8.240 nan 0.000 0.529 15 P HA 0.190 nan 4.420 nan 0.000 0.268 15 P C -0.468 176.872 177.300 0.066 0.000 1.208 15 P CA -0.503 62.656 63.100 0.098 0.000 0.777 15 P CB 0.250 31.996 31.700 0.077 0.000 0.875 16 V N 3.774 123.718 119.914 0.050 0.000 2.655 16 V HA 0.030 4.150 4.120 -0.000 0.000 0.300 16 V C 0.835 176.888 176.094 -0.068 0.000 1.044 16 V CA 0.531 62.800 62.300 -0.051 0.000 1.095 16 V CB -0.116 31.661 31.823 -0.076 0.000 0.952 16 V HN 0.470 nan 8.190 nan 0.000 0.485 17 K N 3.196 123.493 120.400 -0.172 0.000 2.245 17 K HA 0.463 4.783 4.320 -0.000 0.000 0.234 17 K C -0.422 175.949 176.600 -0.381 0.000 1.021 17 K CA -0.939 55.199 56.287 -0.247 0.000 0.898 17 K CB 1.058 33.383 32.500 -0.291 0.000 1.163 17 K HN 0.539 nan 8.250 nan 0.000 0.459 18 N N 1.936 120.435 118.700 -0.335 0.000 2.491 18 N HA 0.029 4.769 4.740 -0.000 0.000 0.274 18 N C 0.520 175.873 175.510 -0.262 0.000 1.023 18 N CA -0.064 52.849 53.050 -0.228 0.000 0.902 18 N CB 1.320 39.786 38.487 -0.035 0.000 1.267 18 N HN 0.524 nan 8.380 nan 0.000 0.503 19 Q N 2.483 122.065 119.800 -0.363 0.000 2.364 19 Q HA 0.112 4.452 4.340 -0.000 0.000 0.207 19 Q C 0.972 177.134 176.000 0.270 0.000 0.970 19 Q CA 0.829 56.595 55.803 -0.061 0.000 0.888 19 Q CB -0.024 28.712 28.738 -0.003 0.000 0.951 19 Q HN 0.706 nan 8.270 nan 0.000 0.469 20 G N 1.065 109.950 108.800 0.142 0.000 2.539 20 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 20 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 20 G C 0.291 175.240 174.900 0.082 0.000 1.233 20 G CA 0.215 45.385 45.100 0.117 0.000 0.936 20 G HN 0.274 nan 8.290 nan 0.000 0.571 21 Q N -0.737 119.100 119.800 0.061 0.000 2.224 21 Q HA -0.008 4.332 4.340 -0.000 0.000 0.203 21 Q C 2.016 178.056 176.000 0.068 0.000 0.970 21 Q CA 1.140 56.964 55.803 0.035 0.000 0.865 21 Q CB -0.808 27.939 28.738 0.016 0.000 0.922 21 Q HN 0.773 nan 8.270 nan 0.000 0.445 22 c N 1.888 120.554 118.600 0.110 0.000 2.634 22 c HA 0.323 4.893 4.570 -0.000 0.000 0.418 22 c C 1.464 175.656 174.090 0.171 0.000 1.373 22 c CA -0.350 56.062 56.329 0.138 0.000 1.756 22 c CB -0.360 42.254 42.510 0.173 0.000 2.589 22 c HN 0.524 nan 8.230 nan 0.000 0.602 23 G N 4.718 113.613 108.800 0.158 0.000 3.316 23 G HA2 0.274 4.234 3.960 -0.000 0.000 0.255 23 G HA3 0.274 4.234 3.960 -0.000 0.000 0.255 23 G C 0.776 175.801 174.900 0.208 0.000 0.880 23 G CA 0.342 45.555 45.100 0.188 0.000 1.956 23 G HN 1.105 nan 8.290 nan 0.000 0.634 24 S N -0.961 114.809 115.700 0.116 0.000 2.574 24 S HA -0.028 4.442 4.470 -0.000 0.000 0.242 24 S C 2.122 176.553 174.600 -0.280 0.000 0.982 24 S CA 0.132 58.206 58.200 -0.210 0.000 0.977 24 S CB -0.862 62.272 63.200 -0.110 0.000 0.814 24 S HN 0.736 nan 8.310 nan 0.000 0.464 25 C N 1.037 120.299 119.300 -0.063 0.000 2.403 25 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 25 C C 2.669 177.527 174.990 -0.220 0.000 1.248 25 C CA 0.631 59.552 59.018 -0.162 0.000 1.762 25 C CB -2.077 25.416 27.740 -0.412 0.000 2.014 25 C HN 0.900 nan 8.230 nan 0.000 0.486 26 W N 2.389 123.585 121.300 -0.173 0.000 2.374 26 W HA 0.065 4.725 4.660 -0.000 0.000 0.288 26 W C 2.169 178.562 176.519 -0.211 0.000 1.218 26 W CA 1.214 58.429 57.345 -0.218 0.000 1.245 26 W CB -1.375 27.938 29.460 -0.245 0.000 1.126 26 W HN 0.472 nan 8.180 nan 0.000 0.545 27 A N 0.790 122.906 122.820 -1.173 0.000 1.897 27 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 27 A C 1.849 179.024 177.584 -0.682 0.000 1.181 27 A CA 1.200 52.552 52.037 -1.143 0.000 0.620 27 A CB -1.317 16.734 19.000 -1.582 0.000 0.821 27 A HN 0.190 nan 8.150 nan 0.000 0.443 28 F N 0.038 119.693 119.950 -0.492 0.000 2.186 28 F HA -0.104 4.423 4.527 0.000 0.000 0.299 28 F C 2.950 178.612 175.800 -0.231 0.000 1.090 28 F CA 1.476 59.269 58.000 -0.345 0.000 1.307 28 F CB -0.422 38.363 39.000 -0.357 0.000 1.019 28 F HN 0.259 nan 8.300 nan 0.000 0.489 29 S N -0.620 115.041 115.700 -0.064 0.000 2.356 29 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 29 S C 2.367 176.978 174.600 0.018 0.000 1.032 29 S CA 1.847 60.022 58.200 -0.042 0.000 1.005 29 S CB -0.512 62.640 63.200 -0.080 0.000 0.867 29 S HN 0.306 nan 8.310 nan 0.000 0.449 30 S N 0.687 116.361 115.700 -0.044 0.000 2.356 30 S HA -0.072 4.398 4.470 -0.000 0.000 0.223 30 S C 1.921 176.621 174.600 0.167 0.000 1.032 30 S CA 1.418 59.632 58.200 0.023 0.000 1.005 30 S CB -0.635 62.450 63.200 -0.192 0.000 0.867 30 S HN 0.409 nan 8.310 nan 0.000 0.449 31 V N 1.733 121.647 119.914 -0.001 0.000 2.407 31 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 31 V C 2.590 178.716 176.094 0.054 0.000 1.055 31 V CA 1.924 64.225 62.300 0.002 0.000 1.049 31 V CB -1.469 30.277 31.823 -0.129 0.000 0.662 31 V HN 0.604 nan 8.190 nan 0.000 0.455 32 G N -0.518 108.317 108.800 0.058 0.000 2.440 32 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 32 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 32 G C 1.749 176.707 174.900 0.097 0.000 1.154 32 G CA 1.084 46.230 45.100 0.077 0.000 0.767 32 G HN 0.618 nan 8.290 nan 0.000 0.552 33 A N 0.353 123.261 122.820 0.147 0.000 1.898 33 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 33 A C 2.440 180.072 177.584 0.080 0.000 1.181 33 A CA 1.104 53.225 52.037 0.139 0.000 0.620 33 A CB -0.359 18.796 19.000 0.257 0.000 0.819 33 A HN 0.343 nan 8.150 nan 0.000 0.442 34 L N -0.541 120.755 121.223 0.121 0.000 2.046 34 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 34 L C 2.608 179.496 176.870 0.031 0.000 1.077 34 L CA 1.744 56.623 54.840 0.066 0.000 0.747 34 L CB -0.592 41.540 42.059 0.121 0.000 0.896 34 L HN 0.473 nan 8.230 nan 0.000 0.432 35 E N -0.121 120.102 120.200 0.037 0.000 2.085 35 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 35 E C 2.216 178.806 176.600 -0.018 0.000 0.994 35 E CA 1.113 57.519 56.400 0.011 0.000 0.801 35 E CB -0.385 29.331 29.700 0.026 0.000 0.743 35 E HN 0.576 nan 8.360 nan 0.000 0.453 36 G N 0.996 109.803 108.800 0.013 0.000 2.418 36 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 36 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 36 G C 1.541 176.438 174.900 -0.006 0.000 1.158 36 G CA 0.460 45.579 45.100 0.032 0.000 0.771 36 G HN 0.087 nan 8.290 nan 0.000 0.545 37 Q N -0.438 119.352 119.800 -0.016 0.000 2.297 37 Q HA 0.093 4.433 4.340 -0.000 0.000 0.204 37 Q C 2.469 178.443 176.000 -0.044 0.000 0.962 37 Q CA 0.339 56.129 55.803 -0.021 0.000 0.879 37 Q CB -0.320 28.405 28.738 -0.022 0.000 0.947 37 Q HN 0.472 nan 8.270 nan 0.000 0.462 38 L N 1.120 122.309 121.223 -0.057 0.000 2.056 38 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 38 L C 2.179 178.978 176.870 -0.117 0.000 1.078 38 L CA 1.800 56.603 54.840 -0.062 0.000 0.749 38 L CB -0.426 41.607 42.059 -0.043 0.000 0.901 38 L HN -0.020 nan 8.230 nan 0.000 0.433 39 K N 0.047 120.316 120.400 -0.219 0.000 2.057 39 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 39 K C 2.194 178.570 176.600 -0.373 0.000 1.050 39 K CA 1.730 57.780 56.287 -0.395 0.000 0.935 39 K CB -0.258 31.784 32.500 -0.764 0.000 0.715 39 K HN 0.162 nan 8.250 nan 0.000 0.439 40 K N 0.665 120.916 120.400 -0.249 0.000 2.057 40 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 40 K C 1.621 178.222 176.600 0.001 0.000 1.049 40 K CA 1.552 57.849 56.287 0.017 0.000 0.931 40 K CB 0.011 32.607 32.500 0.160 0.000 0.714 40 K HN 0.006 nan 8.250 nan 0.000 0.440 41 K N -0.541 119.844 120.400 -0.025 0.000 2.098 41 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 41 K C 2.092 178.680 176.600 -0.020 0.000 1.051 41 K CA 1.777 58.056 56.287 -0.013 0.000 0.957 41 K CB -0.300 32.193 32.500 -0.011 0.000 0.738 41 K HN 0.525 nan 8.250 nan 0.000 0.447 42 T N -3.711 110.818 114.554 -0.040 0.000 2.990 42 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 42 T C 1.407 176.081 174.700 -0.043 0.000 1.041 42 T CA 0.804 62.884 62.100 -0.034 0.000 1.010 42 T CB 0.565 69.414 68.868 -0.032 0.000 1.003 42 T HN 0.297 nan 8.240 nan 0.000 0.499 43 G N 1.445 110.202 108.800 -0.072 0.000 2.195 43 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 43 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 43 G C -0.099 174.748 174.900 -0.089 0.000 0.984 43 G CA 0.229 45.285 45.100 -0.073 0.000 0.633 43 G HN 0.737 nan 8.290 nan 0.000 0.525 44 K N -0.244 120.103 120.400 -0.089 0.000 2.435 44 K HA 0.824 5.144 4.320 -0.000 0.000 0.251 44 K C -0.408 176.138 176.600 -0.090 0.000 0.954 44 K CA -0.843 55.399 56.287 -0.075 0.000 0.820 44 K CB 2.877 35.354 32.500 -0.039 0.000 1.292 44 K HN 0.409 nan 8.250 nan 0.000 0.436 45 L N 1.167 122.345 121.223 -0.075 0.000 2.327 45 L HA 0.761 5.101 4.340 -0.000 0.000 0.258 45 L C -1.961 174.896 176.870 -0.023 0.000 1.024 45 L CA -1.111 53.692 54.840 -0.062 0.000 0.825 45 L CB 2.009 44.015 42.059 -0.088 0.000 1.386 45 L HN 0.643 nan 8.230 nan 0.000 0.417 46 L N 1.450 122.669 121.223 -0.007 0.000 2.506 46 L HA 0.453 4.793 4.340 -0.000 0.000 0.257 46 L C -1.141 175.740 176.870 0.019 0.000 0.964 46 L CA -0.137 54.709 54.840 0.010 0.000 0.836 46 L CB 2.262 44.329 42.059 0.014 0.000 1.384 46 L HN 0.769 nan 8.230 nan 0.000 0.410 47 N N 3.622 122.338 118.700 0.027 0.000 2.414 47 N HA 0.305 5.045 4.740 -0.000 0.000 0.268 47 N C -0.738 174.785 175.510 0.022 0.000 1.286 47 N CA 0.124 53.191 53.050 0.029 0.000 0.896 47 N CB 0.285 38.796 38.487 0.040 0.000 1.093 47 N HN 0.422 nan 8.380 nan 0.000 0.480 48 L N 0.823 122.049 121.223 0.006 0.000 2.431 48 L HA 0.298 4.638 4.340 -0.000 0.000 0.260 48 L C 0.855 177.698 176.870 -0.046 0.000 1.098 48 L CA -0.709 54.131 54.840 0.001 0.000 0.800 48 L CB 1.117 43.180 42.059 0.007 0.000 1.210 48 L HN 0.403 nan 8.230 nan 0.000 0.465 49 S N 0.814 116.486 115.700 -0.047 0.000 2.400 49 S HA 0.252 4.722 4.470 -0.000 0.000 0.295 49 S C -1.810 172.622 174.600 -0.279 0.000 1.113 49 S CA -1.422 56.703 58.200 -0.125 0.000 1.064 49 S CB 0.795 63.945 63.200 -0.083 0.000 0.990 49 S HN 0.303 nan 8.310 nan 0.000 0.502 50 P HA -0.048 nan 4.420 nan 0.000 0.217 50 P C 1.436 178.440 177.300 -0.494 0.000 1.151 50 P CA 0.521 63.213 63.100 -0.679 0.000 0.828 50 P CB 0.188 31.078 31.700 -1.351 0.000 0.788 51 Q N 0.248 119.869 119.800 -0.297 0.000 2.124 51 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 51 Q C 2.046 177.681 176.000 -0.608 0.000 0.977 51 Q CA 1.804 57.447 55.803 -0.268 0.000 0.850 51 Q CB -1.254 27.419 28.738 -0.108 0.000 0.901 51 Q HN 0.242 nan 8.270 nan 0.000 0.429 52 N N -1.150 116.984 118.700 -0.944 0.000 2.094 52 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 52 N C 1.578 176.857 175.510 -0.385 0.000 1.023 52 N CA 1.244 53.755 53.050 -0.897 0.000 0.857 52 N CB -0.071 38.153 38.487 -0.438 0.000 1.013 52 N HN 0.284 nan 8.380 nan 0.000 0.426 53 L N 0.202 121.231 121.223 -0.323 0.000 2.072 53 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 53 L C 2.424 179.245 176.870 -0.083 0.000 1.079 53 L CA 0.591 55.294 54.840 -0.227 0.000 0.752 53 L CB -0.497 41.432 42.059 -0.216 0.000 0.906 53 L HN 0.082 nan 8.230 nan 0.000 0.436 54 V N 0.172 119.979 119.914 -0.179 0.000 2.287 54 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 54 V C 1.992 178.108 176.094 0.037 0.000 1.053 54 V CA 2.078 64.387 62.300 0.015 0.000 1.027 54 V CB -0.511 31.269 31.823 -0.072 0.000 0.646 54 V HN 0.453 nan 8.190 nan 0.000 0.447 55 D N -1.210 119.162 120.400 -0.045 0.000 2.277 55 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 55 D C 1.736 178.022 176.300 -0.023 0.000 0.962 55 D CA 1.236 55.242 54.000 0.010 0.000 0.865 55 D CB -0.070 40.798 40.800 0.114 0.000 0.939 55 D HN 0.520 nan 8.370 nan 0.000 0.510 56 c N -0.112 118.397 118.600 -0.151 0.000 3.403 56 c HA 0.237 4.807 4.570 -0.000 0.000 0.317 56 c C 0.931 174.725 174.090 -0.494 0.000 1.346 56 c CA -0.455 55.712 56.329 -0.271 0.000 1.743 56 c CB 0.295 42.635 42.510 -0.283 0.000 2.308 56 c HN -0.058 nan 8.230 nan 0.000 0.675 57 V N 2.777 122.417 119.914 -0.456 0.000 2.276 57 V HA 0.086 4.206 4.120 -0.000 0.000 0.249 57 V C 1.219 177.193 176.094 -0.200 0.000 1.160 57 V CA 0.734 62.808 62.300 -0.377 0.000 1.042 57 V CB 0.067 31.739 31.823 -0.253 0.000 1.224 57 V HN 0.499 nan 8.190 nan 0.000 0.496 58 S N 2.732 118.348 115.700 -0.139 0.000 2.419 58 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 58 S C 1.801 176.340 174.600 -0.101 0.000 1.019 58 S CA 1.289 59.436 58.200 -0.088 0.000 0.982 58 S CB -0.060 63.114 63.200 -0.043 0.000 0.789 58 S HN 0.831 nan 8.310 nan 0.000 0.490 59 E N 0.890 121.020 120.200 -0.116 0.000 2.338 59 E HA 0.014 4.364 4.350 -0.000 0.000 0.197 59 E C 0.493 176.984 176.600 -0.180 0.000 1.007 59 E CA 0.307 56.635 56.400 -0.120 0.000 0.849 59 E CB -0.005 29.632 29.700 -0.105 0.000 0.774 59 E HN 0.584 nan 8.360 nan 0.000 0.506 60 N N 0.018 118.550 118.700 -0.281 0.000 2.491 60 N HA 0.040 4.780 4.740 -0.000 0.000 0.279 60 N C -0.132 175.207 175.510 -0.286 0.000 1.236 60 N CA -0.475 52.306 53.050 -0.449 0.000 0.982 60 N CB 0.760 38.664 38.487 -0.972 0.000 1.194 60 N HN -0.156 nan 8.380 nan 0.000 0.582 61 D N -0.545 119.678 120.400 -0.294 0.000 2.463 61 D HA 0.228 4.868 4.640 -0.000 0.000 0.224 61 D C 0.916 177.222 176.300 0.010 0.000 1.174 61 D CA 0.073 54.003 54.000 -0.117 0.000 0.829 61 D CB -0.331 40.403 40.800 -0.110 0.000 0.993 61 D HN 0.766 nan 8.370 nan 0.000 0.497 62 G N 0.212 109.077 108.800 0.108 0.000 2.596 62 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.304 62 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.304 62 G C 1.357 176.448 174.900 0.318 0.000 1.189 62 G CA 0.354 45.605 45.100 0.251 0.000 0.986 62 G HN 0.394 nan 8.290 nan 0.000 0.548 63 c N 2.159 120.867 118.600 0.179 0.000 2.546 63 c HA 0.454 5.024 4.570 -0.000 0.000 0.275 63 c C 2.389 176.567 174.090 0.147 0.000 1.393 63 c CA 0.849 57.276 56.329 0.164 0.000 1.703 63 c CB -1.233 41.336 42.510 0.099 0.000 1.710 63 c HN 1.108 nan 8.230 nan 0.000 0.581 64 G N -0.325 108.550 108.800 0.124 0.000 3.434 64 G HA2 0.497 4.457 3.960 -0.000 0.000 0.258 64 G HA3 0.497 4.457 3.960 -0.000 0.000 0.258 64 G C 0.605 175.526 174.900 0.036 0.000 1.128 64 G CA 0.711 45.849 45.100 0.063 0.000 0.792 64 G HN 0.818 nan 8.290 nan 0.000 0.539 65 G N -1.858 107.016 108.800 0.123 0.000 2.541 65 G HA2 0.515 4.475 3.960 -0.000 0.000 0.686 65 G HA3 0.515 4.475 3.960 -0.000 0.000 0.686 65 G C -0.085 174.502 174.900 -0.521 0.000 1.286 65 G CA -0.307 44.785 45.100 -0.013 0.000 0.894 65 G HN 1.745 nan 8.290 nan 0.000 0.575 66 G N -1.649 106.565 108.800 -0.976 0.000 2.328 66 G HA2 0.651 4.611 3.960 -0.000 0.000 0.295 66 G HA3 0.651 4.611 3.960 -0.000 0.000 0.295 66 G C -1.577 172.644 174.900 -1.132 0.000 1.413 66 G CA -0.438 43.781 45.100 -1.467 0.000 0.817 66 G HN 1.218 nan 8.290 nan 0.000 0.546 67 Y N 0.049 119.948 120.300 -0.668 0.000 2.387 67 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 67 Y C 1.721 177.407 175.900 -0.357 0.000 1.067 67 Y CA -0.807 57.063 58.100 -0.382 0.000 1.114 67 Y CB 2.043 40.313 38.460 -0.317 0.000 1.208 67 Y HN 0.437 nan 8.280 nan 0.000 0.458 68 M N 0.201 119.712 119.600 -0.149 0.000 2.132 68 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 68 M C 2.188 178.004 176.300 -0.806 0.000 1.065 68 M CA 2.002 57.038 55.300 -0.439 0.000 1.122 68 M CB -0.842 31.528 32.600 -0.383 0.000 1.365 68 M HN 0.854 nan 8.290 nan 0.000 0.411 69 T N -1.641 112.601 114.554 -0.519 0.000 2.759 69 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 69 T C 1.644 176.033 174.700 -0.519 0.000 1.042 69 T CA 1.952 63.645 62.100 -0.678 0.000 1.140 69 T CB -1.038 67.378 68.868 -0.754 0.000 0.864 69 T HN 0.514 nan 8.240 nan 0.000 0.455 70 N N 1.662 120.161 118.700 -0.334 0.000 2.166 70 N HA 0.014 4.754 4.740 -0.000 0.000 0.186 70 N C 2.306 177.733 175.510 -0.138 0.000 1.019 70 N CA 0.896 53.821 53.050 -0.208 0.000 0.856 70 N CB -0.317 38.049 38.487 -0.202 0.000 0.993 70 N HN 0.582 nan 8.380 nan 0.000 0.426 71 A N 1.006 123.701 122.820 -0.207 0.000 1.898 71 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 71 A C 1.648 179.268 177.584 0.059 0.000 1.181 71 A CA 1.074 53.079 52.037 -0.053 0.000 0.620 71 A CB -0.684 18.270 19.000 -0.076 0.000 0.819 71 A HN 0.156 nan 8.150 nan 0.000 0.442 72 F N 0.585 120.534 119.950 -0.002 0.000 2.171 72 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 72 F C 2.669 178.487 175.800 0.031 0.000 1.090 72 F CA 1.226 59.228 58.000 0.002 0.000 1.293 72 F CB -1.090 37.875 39.000 -0.058 0.000 1.013 72 F HN 0.339 nan 8.300 nan 0.000 0.486 73 Q N -1.197 118.708 119.800 0.174 0.000 2.124 73 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 73 Q C 2.147 178.212 176.000 0.109 0.000 0.977 73 Q CA 1.836 57.726 55.803 0.145 0.000 0.850 73 Q CB -0.714 28.080 28.738 0.094 0.000 0.901 73 Q HN 0.557 nan 8.270 nan 0.000 0.429 74 Y N 1.259 121.563 120.300 0.008 0.000 2.114 74 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 74 Y C 2.106 177.989 175.900 -0.028 0.000 1.143 74 Y CA 1.264 59.351 58.100 -0.021 0.000 1.135 74 Y CB -0.447 37.992 38.460 -0.034 0.000 0.980 74 Y HN -0.185 nan 8.280 nan 0.000 0.499 75 V N 1.385 121.209 119.914 -0.151 0.000 2.324 75 V HA -0.383 3.737 4.120 -0.000 0.000 0.250 75 V C 2.507 178.467 176.094 -0.224 0.000 1.060 75 V CA 2.401 64.548 62.300 -0.254 0.000 1.042 75 V CB -0.969 30.875 31.823 0.034 0.000 0.650 75 V HN 0.589 nan 8.190 nan 0.000 0.450 76 Q N 0.372 120.120 119.800 -0.086 0.000 2.020 76 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 76 Q C 2.409 178.347 176.000 -0.104 0.000 0.982 76 Q CA 2.273 58.044 55.803 -0.055 0.000 0.838 76 Q CB -0.205 28.546 28.738 0.022 0.000 0.899 76 Q HN 0.630 nan 8.270 nan 0.000 0.423 77 K N -0.117 120.209 120.400 -0.122 0.000 2.148 77 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 77 K C 1.617 178.099 176.600 -0.196 0.000 1.050 77 K CA 1.483 57.700 56.287 -0.117 0.000 0.942 77 K CB -0.046 32.414 32.500 -0.067 0.000 0.724 77 K HN 0.148 nan 8.250 nan 0.000 0.446 78 N N 0.786 119.247 118.700 -0.397 0.000 2.494 78 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 78 N C -0.594 174.721 175.510 -0.325 0.000 1.076 78 N CA 0.389 53.139 53.050 -0.501 0.000 0.908 78 N CB 0.166 37.982 38.487 -1.120 0.000 0.967 78 N HN 0.143 nan 8.380 nan 0.000 0.449 79 R N -1.601 118.765 120.500 -0.223 0.000 3.532 79 R HA -0.128 4.212 4.340 -0.000 0.000 0.284 79 R C -0.100 176.157 176.300 -0.071 0.000 1.140 79 R CA 0.430 56.468 56.100 -0.104 0.000 0.768 79 R CB -2.171 28.104 30.300 -0.041 0.000 1.252 79 R HN 0.405 nan 8.270 nan 0.000 0.454 80 G N -0.322 108.388 108.800 -0.149 0.000 2.333 80 G HA2 0.320 4.280 3.960 -0.000 0.000 0.330 80 G HA3 0.320 4.280 3.960 -0.000 0.000 0.330 80 G C -1.407 173.439 174.900 -0.091 0.000 1.465 80 G CA -0.488 44.590 45.100 -0.036 0.000 0.996 80 G HN 0.150 nan 8.290 nan 0.000 0.655 81 I N 0.400 121.029 120.570 0.100 0.000 2.582 81 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 81 I C -0.926 175.358 176.117 0.279 0.000 1.066 81 I CA -1.017 60.391 61.300 0.181 0.000 1.053 81 I CB 1.869 39.942 38.000 0.121 0.000 1.241 81 I HN 0.514 nan 8.210 nan 0.000 0.421 82 D N 4.525 125.148 120.400 0.371 0.000 2.357 82 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 82 D C 0.010 176.403 176.300 0.154 0.000 1.153 82 D CA 0.173 54.332 54.000 0.266 0.000 0.918 82 D CB 1.444 42.447 40.800 0.338 0.000 1.181 82 D HN 0.601 nan 8.370 nan 0.000 0.435 83 S N 0.147 115.918 115.700 0.119 0.000 2.632 83 S HA 0.065 4.535 4.470 -0.000 0.000 0.267 83 S C 1.117 175.772 174.600 0.092 0.000 1.276 83 S CA -0.538 57.711 58.200 0.081 0.000 0.998 83 S CB 1.691 64.929 63.200 0.063 0.000 0.953 83 S HN 0.439 nan 8.310 nan 0.000 0.547 84 E N 0.915 121.155 120.200 0.065 0.000 2.077 84 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 84 E C 1.147 177.808 176.600 0.101 0.000 0.989 84 E CA 2.043 58.488 56.400 0.075 0.000 0.800 84 E CB -0.507 29.227 29.700 0.057 0.000 0.746 84 E HN 0.714 nan 8.360 nan 0.000 0.452 85 D N 0.018 120.466 120.400 0.079 0.000 2.144 85 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 85 D C 1.703 178.045 176.300 0.071 0.000 0.984 85 D CA 1.583 55.624 54.000 0.069 0.000 0.834 85 D CB -0.330 40.499 40.800 0.048 0.000 0.955 85 D HN 0.369 nan 8.370 nan 0.000 0.465 86 A N -0.711 122.158 122.820 0.081 0.000 2.067 86 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 86 A C 0.499 178.148 177.584 0.109 0.000 1.156 86 A CA 0.631 52.707 52.037 0.065 0.000 0.683 86 A CB -0.033 18.998 19.000 0.052 0.000 0.808 86 A HN 0.227 nan 8.150 nan 0.000 0.455 87 Y N -0.223 120.093 120.300 0.026 0.000 2.544 87 Y HA 0.389 4.939 4.550 -0.000 0.000 0.347 87 Y C -3.087 172.841 175.900 0.046 0.000 1.089 87 Y CA -3.592 54.529 58.100 0.035 0.000 1.230 87 Y CB 0.689 39.183 38.460 0.057 0.000 1.101 87 Y HN 0.025 nan 8.280 nan 0.000 0.641 88 P HA -0.066 nan 4.420 nan 0.000 0.266 88 P C -0.969 176.472 177.300 0.235 0.000 1.193 88 P CA 0.474 63.699 63.100 0.208 0.000 0.770 88 P CB 0.409 32.189 31.700 0.133 0.000 0.836 89 Y N 3.374 123.716 120.300 0.068 0.000 2.359 89 Y HA 0.242 4.792 4.550 -0.000 0.000 0.334 89 Y C 1.057 176.996 175.900 0.065 0.000 1.058 89 Y CA -0.081 58.044 58.100 0.042 0.000 1.244 89 Y CB 0.431 38.924 38.460 0.056 0.000 1.187 89 Y HN 0.164 nan 8.280 nan 0.000 0.510 90 V N 2.294 121.922 119.914 -0.477 0.000 3.528 90 V HA 0.375 4.495 4.120 -0.000 0.000 0.294 90 V C 1.148 176.927 176.094 -0.525 0.000 1.404 90 V CA 0.222 62.307 62.300 -0.358 0.000 1.065 90 V CB -0.014 31.718 31.823 -0.152 0.000 0.904 90 V HN 1.212 nan 8.190 nan 0.000 0.435 91 G N 1.203 109.324 108.800 -1.131 0.000 2.198 91 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 91 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 91 G C -0.008 174.748 174.900 -0.241 0.000 1.025 91 G CA 0.864 45.569 45.100 -0.658 0.000 0.769 91 G HN 1.324 nan 8.290 nan 0.000 0.507 92 Q N -1.465 118.206 119.800 -0.215 0.000 2.403 92 Q HA 0.571 4.911 4.340 -0.000 0.000 0.267 92 Q C -0.674 175.293 176.000 -0.055 0.000 0.991 92 Q CA -0.887 54.866 55.803 -0.083 0.000 0.906 92 Q CB 1.234 29.934 28.738 -0.064 0.000 1.422 92 Q HN 0.319 nan 8.270 nan 0.000 0.400 93 E N 1.948 122.143 120.200 -0.008 0.000 2.384 93 E HA 0.080 4.430 4.350 -0.000 0.000 0.266 93 E C -0.838 175.772 176.600 0.016 0.000 1.012 93 E CA 0.326 56.735 56.400 0.014 0.000 0.901 93 E CB 0.681 30.401 29.700 0.033 0.000 0.967 93 E HN 0.593 nan 8.360 nan 0.000 0.435 94 E N 2.107 122.329 120.200 0.037 0.000 2.445 94 E HA 0.410 4.760 4.350 -0.000 0.000 0.273 94 E C -0.937 175.701 176.600 0.063 0.000 0.961 94 E CA -1.130 55.296 56.400 0.043 0.000 0.807 94 E CB 0.988 30.717 29.700 0.048 0.000 1.362 94 E HN 0.249 nan 8.360 nan 0.000 0.453 95 S N 0.294 116.026 115.700 0.053 0.000 2.563 95 S HA -0.034 4.436 4.470 -0.000 0.000 0.284 95 S C 0.148 174.811 174.600 0.105 0.000 1.331 95 S CA -0.615 57.621 58.200 0.060 0.000 1.047 95 S CB 0.443 63.666 63.200 0.040 0.000 0.859 95 S HN 0.606 nan 8.310 nan 0.000 0.514 96 c N 5.373 124.043 118.600 0.116 0.000 2.592 96 c HA 0.136 4.706 4.570 -0.000 0.000 0.408 96 c C 1.048 175.254 174.090 0.192 0.000 1.436 96 c CA -0.001 56.442 56.329 0.191 0.000 1.595 96 c CB -1.826 40.779 42.510 0.158 0.000 2.487 96 c HN 0.846 nan 8.230 nan 0.000 0.610 97 M N 6.202 125.952 119.600 0.249 0.000 2.685 97 M HA 0.139 4.619 4.480 -0.000 0.000 0.355 97 M C -0.123 176.174 176.300 -0.004 0.000 1.197 97 M CA -0.398 54.876 55.300 -0.043 0.000 0.947 97 M CB -0.118 32.225 32.600 -0.427 0.000 1.346 97 M HN 0.806 nan 8.290 nan 0.000 0.516 98 Y N 2.438 122.888 120.300 0.249 0.000 2.810 98 Y HA 0.009 4.559 4.550 -0.000 0.000 0.332 98 Y C -0.071 175.894 175.900 0.109 0.000 1.243 98 Y CA 0.654 58.920 58.100 0.276 0.000 1.537 98 Y CB 0.277 38.914 38.460 0.295 0.000 1.265 98 Y HN 0.201 nan 8.280 nan 0.000 0.572 99 N N 8.281 126.529 118.700 -0.754 0.000 2.504 99 N HA 0.290 5.030 4.740 -0.000 0.000 0.280 99 N C -2.288 172.727 175.510 -0.826 0.000 1.052 99 N CA -2.336 50.356 53.050 -0.597 0.000 0.887 99 N CB 1.994 40.301 38.487 -0.300 0.000 1.323 99 N HN 0.352 nan 8.380 nan 0.000 0.509 100 P HA -0.143 nan 4.420 nan 0.000 0.221 100 P C 1.038 178.254 177.300 -0.139 0.000 1.145 100 P CA 1.343 64.268 63.100 -0.292 0.000 0.795 100 P CB 0.041 31.721 31.700 -0.033 0.000 0.775 101 T N -3.656 110.813 114.554 -0.141 0.000 3.007 101 T HA 0.014 4.364 4.350 -0.000 0.000 0.270 101 T C 1.895 176.559 174.700 -0.060 0.000 1.107 101 T CA 1.238 63.294 62.100 -0.075 0.000 1.118 101 T CB -1.209 67.619 68.868 -0.066 0.000 0.889 101 T HN 0.139 nan 8.240 nan 0.000 0.506 102 G N 0.432 109.177 108.800 -0.091 0.000 3.284 102 G HA2 0.182 4.142 3.960 -0.000 0.000 0.236 102 G HA3 0.182 4.142 3.960 -0.000 0.000 0.236 102 G C 0.255 175.169 174.900 0.023 0.000 1.158 102 G CA -0.667 44.413 45.100 -0.032 0.000 0.774 102 G HN 0.539 nan 8.290 nan 0.000 0.545 103 K N 0.857 121.277 120.400 0.034 0.000 2.511 103 K HA 0.252 4.572 4.320 -0.000 0.000 0.280 103 K C 0.816 177.465 176.600 0.083 0.000 1.008 103 K CA 0.426 56.784 56.287 0.118 0.000 1.050 103 K CB 0.604 33.181 32.500 0.129 0.000 0.889 103 K HN 0.066 nan 8.250 nan 0.000 0.484 104 A N 3.077 125.952 122.820 0.092 0.000 2.551 104 A HA 0.477 4.797 4.320 -0.000 0.000 0.252 104 A C -0.345 177.268 177.584 0.048 0.000 1.199 104 A CA 0.465 52.538 52.037 0.059 0.000 0.972 104 A CB 0.592 19.625 19.000 0.056 0.000 1.153 104 A HN 0.768 nan 8.150 nan 0.000 0.559 105 A N 0.085 122.941 122.820 0.059 0.000 2.549 105 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 105 A C -1.204 176.405 177.584 0.042 0.000 1.034 105 A CA -0.219 51.842 52.037 0.041 0.000 0.655 105 A CB 0.632 19.654 19.000 0.035 0.000 1.299 105 A HN 0.654 nan 8.150 nan 0.000 0.427 106 K N -1.202 119.212 120.400 0.024 0.000 2.533 106 K HA 0.843 5.163 4.320 -0.000 0.000 0.284 106 K C -0.727 175.878 176.600 0.008 0.000 1.025 106 K CA -0.275 56.019 56.287 0.011 0.000 0.900 106 K CB 1.446 33.948 32.500 0.003 0.000 1.519 106 K HN 2.121 nan 8.250 nan 0.000 0.432 107 C N -0.608 118.694 119.300 0.004 0.000 3.173 107 C HA 0.657 5.117 4.460 -0.000 0.000 0.310 107 C C -0.104 174.890 174.990 0.007 0.000 1.306 107 C CA -0.791 58.230 59.018 0.005 0.000 1.426 107 C CB 1.768 29.510 27.740 0.003 0.000 1.800 107 C HN 1.082 nan 8.230 nan 0.000 0.470 108 R N 2.300 122.803 120.500 0.005 0.000 2.609 108 R HA 0.613 4.953 4.340 -0.000 0.000 0.326 108 R C 0.599 176.902 176.300 0.006 0.000 1.090 108 R CA 0.519 56.621 56.100 0.003 0.000 1.072 108 R CB -0.040 30.258 30.300 -0.003 0.000 1.330 108 R HN 2.054 nan 8.270 nan 0.000 0.572 109 G N 0.822 109.644 108.800 0.036 0.000 2.315 109 G HA2 0.018 3.978 3.960 -0.000 0.000 0.296 109 G HA3 0.018 3.978 3.960 -0.000 0.000 0.296 109 G C -1.664 173.286 174.900 0.082 0.000 1.289 109 G CA -0.507 44.627 45.100 0.056 0.000 0.996 109 G HN 0.343 nan 8.290 nan 0.000 0.487 110 Y N -1.675 118.560 120.300 -0.109 0.000 2.670 110 Y HA 0.907 5.457 4.550 -0.000 0.000 0.334 110 Y C -0.624 175.093 175.900 -0.304 0.000 1.185 110 Y CA -1.547 56.413 58.100 -0.233 0.000 1.053 110 Y CB 1.082 39.481 38.460 -0.102 0.000 1.298 110 Y HN 0.769 nan 8.280 nan 0.000 0.459 111 R N 1.066 121.211 120.500 -0.591 0.000 2.744 111 R HA 0.431 4.771 4.340 -0.000 0.000 0.279 111 R C -1.337 174.680 176.300 -0.472 0.000 0.977 111 R CA -1.082 54.618 56.100 -0.666 0.000 0.906 111 R CB 2.484 32.313 30.300 -0.785 0.000 1.197 111 R HN 0.725 nan 8.270 nan 0.000 0.463 112 E N 2.178 122.256 120.200 -0.202 0.000 2.183 112 E HA 0.256 4.606 4.350 -0.000 0.000 0.271 112 E C -0.527 176.060 176.600 -0.021 0.000 0.919 112 E CA -0.987 55.391 56.400 -0.036 0.000 0.781 112 E CB 1.934 31.669 29.700 0.059 0.000 1.140 112 E HN 0.290 nan 8.360 nan 0.000 0.402 113 I N 4.339 124.933 120.570 0.040 0.000 2.588 113 I HA 0.074 4.244 4.170 -0.000 0.000 0.283 113 I C -2.075 174.068 176.117 0.043 0.000 1.119 113 I CA -1.776 59.567 61.300 0.073 0.000 1.419 113 I CB -0.191 37.863 38.000 0.090 0.000 1.394 113 I HN 0.184 nan 8.210 nan 0.000 0.562 114 P HA -0.052 nan 4.420 nan 0.000 0.262 114 P C -0.340 176.978 177.300 0.029 0.000 1.182 114 P CA -0.161 62.957 63.100 0.029 0.000 0.761 114 P CB 0.254 31.973 31.700 0.032 0.000 0.795 115 E N 3.030 123.243 120.200 0.022 0.000 2.558 115 E HA 0.052 4.402 4.350 -0.000 0.000 0.255 115 E C 1.150 177.766 176.600 0.027 0.000 0.968 115 E CA 0.826 57.239 56.400 0.021 0.000 0.939 115 E CB -0.631 29.078 29.700 0.015 0.000 0.921 115 E HN 0.773 nan 8.360 nan 0.000 0.477 116 G N 4.220 113.038 108.800 0.030 0.000 2.184 116 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 116 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 116 G C 0.245 175.178 174.900 0.055 0.000 0.975 116 G CA 0.308 45.433 45.100 0.042 0.000 0.642 116 G HN 0.637 nan 8.290 nan 0.000 0.536 117 N N 1.141 119.873 118.700 0.053 0.000 2.482 117 N HA 0.290 5.030 4.740 -0.000 0.000 0.242 117 N C 1.268 176.836 175.510 0.097 0.000 1.100 117 N CA 0.080 53.169 53.050 0.066 0.000 0.946 117 N CB 0.380 38.901 38.487 0.055 0.000 1.227 117 N HN 0.566 nan 8.380 nan 0.000 0.508 118 E N 1.638 121.921 120.200 0.140 0.000 2.274 118 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 118 E C 0.971 177.717 176.600 0.242 0.000 0.996 118 E CA 0.639 57.198 56.400 0.266 0.000 0.840 118 E CB 0.401 30.311 29.700 0.350 0.000 0.772 118 E HN 0.404 nan 8.360 nan 0.000 0.491 119 K N 0.698 121.169 120.400 0.118 0.000 2.062 119 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 119 K C 2.017 178.664 176.600 0.077 0.000 1.051 119 K CA 1.045 57.368 56.287 0.060 0.000 0.941 119 K CB -0.450 32.066 32.500 0.026 0.000 0.719 119 K HN 0.070 nan 8.250 nan 0.000 0.440 120 A N 1.263 124.136 122.820 0.087 0.000 1.930 120 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 120 A C 2.180 179.834 177.584 0.118 0.000 1.175 120 A CA 1.090 53.181 52.037 0.090 0.000 0.627 120 A CB -0.480 18.568 19.000 0.080 0.000 0.815 120 A HN 0.208 nan 8.150 nan 0.000 0.443 121 L N 0.079 121.382 121.223 0.133 0.000 2.056 121 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 121 L C 2.239 179.251 176.870 0.237 0.000 1.078 121 L CA 2.535 57.440 54.840 0.108 0.000 0.749 121 L CB -0.569 41.440 42.059 -0.082 0.000 0.901 121 L HN 0.455 nan 8.230 nan 0.000 0.433 122 K N -0.578 120.034 120.400 0.354 0.000 2.026 122 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 122 K C 2.294 178.958 176.600 0.107 0.000 1.048 122 K CA 1.625 58.011 56.287 0.165 0.000 0.929 122 K CB -0.085 32.283 32.500 -0.221 0.000 0.713 122 K HN 0.264 nan 8.250 nan 0.000 0.439 123 R N -0.066 120.485 120.500 0.084 0.000 2.096 123 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 123 R C 2.338 178.694 176.300 0.092 0.000 1.127 123 R CA 1.381 57.530 56.100 0.081 0.000 0.968 123 R CB -0.305 30.030 30.300 0.059 0.000 0.861 123 R HN 0.277 nan 8.270 nan 0.000 0.440 124 A N 0.277 123.154 122.820 0.095 0.000 1.930 124 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 124 A C 2.273 179.868 177.584 0.017 0.000 1.175 124 A CA 1.210 53.254 52.037 0.011 0.000 0.627 124 A CB -0.400 18.648 19.000 0.080 0.000 0.815 124 A HN 0.126 nan 8.150 nan 0.000 0.443 125 V N -0.279 119.746 119.914 0.185 0.000 2.427 125 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 125 V C 2.971 179.283 176.094 0.364 0.000 1.051 125 V CA 1.863 64.347 62.300 0.306 0.000 1.048 125 V CB -0.971 31.184 31.823 0.553 0.000 0.666 125 V HN 0.608 nan 8.190 nan 0.000 0.456 126 A N -0.051 122.977 122.820 0.348 0.000 1.930 126 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 126 A C 2.336 180.004 177.584 0.141 0.000 1.176 126 A CA 1.293 53.485 52.037 0.259 0.000 0.632 126 A CB -0.282 18.882 19.000 0.274 0.000 0.819 126 A HN 0.516 nan 8.150 nan 0.000 0.445 127 R N -1.280 119.263 120.500 0.071 0.000 2.223 127 R HA 0.170 4.510 4.340 -0.000 0.000 0.198 127 R C 1.464 177.719 176.300 -0.076 0.000 0.984 127 R CA 0.883 56.986 56.100 0.003 0.000 1.018 127 R CB 0.157 30.453 30.300 -0.007 0.000 0.945 127 R HN 0.382 nan 8.270 nan 0.000 0.479 128 V N -0.910 118.905 119.914 -0.165 0.000 2.743 128 V HA 0.374 4.494 4.120 -0.000 0.000 0.237 128 V C 1.033 176.966 176.094 -0.269 0.000 1.113 128 V CA 1.054 63.163 62.300 -0.317 0.000 1.141 128 V CB 0.621 31.986 31.823 -0.764 0.000 0.873 128 V HN 0.567 nan 8.190 nan 0.000 0.486 129 G N -0.185 108.434 108.800 -0.302 0.000 2.270 129 G HA2 0.029 3.988 3.960 -0.000 0.000 0.268 129 G HA3 0.029 3.988 3.960 -0.000 0.000 0.268 129 G C -3.197 171.440 174.900 -0.438 0.000 1.312 129 G CA -0.701 43.982 45.100 -0.696 0.000 1.050 129 G HN 0.146 nan 8.290 nan 0.000 0.474 130 P HA 0.385 nan 4.420 nan 0.000 0.262 130 P C -0.272 177.031 177.300 0.005 0.000 1.182 130 P CA 0.021 63.071 63.100 -0.084 0.000 0.761 130 P CB 1.004 32.691 31.700 -0.021 0.000 0.795 131 V N 3.752 123.711 119.914 0.075 0.000 2.495 131 V HA 0.223 4.343 4.120 -0.000 0.000 0.298 131 V C 0.211 176.380 176.094 0.125 0.000 1.031 131 V CA -0.459 61.918 62.300 0.130 0.000 0.871 131 V CB 1.985 33.883 31.823 0.125 0.000 0.988 131 V HN 0.421 nan 8.190 nan 0.000 0.432 132 S N 3.635 119.448 115.700 0.189 0.000 2.531 132 S HA 0.524 4.994 4.470 -0.000 0.000 0.279 132 S C -0.106 174.536 174.600 0.070 0.000 1.305 132 S CA -0.363 57.922 58.200 0.142 0.000 1.058 132 S CB 1.011 64.349 63.200 0.230 0.000 0.899 132 S HN 0.895 nan 8.310 nan 0.000 0.493 133 V N -0.176 119.735 119.914 -0.004 0.000 3.130 133 V HA 1.043 5.163 4.120 -0.000 0.000 0.310 133 V C -0.601 175.450 176.094 -0.073 0.000 1.158 133 V CA -1.246 61.027 62.300 -0.045 0.000 1.029 133 V CB 1.593 33.354 31.823 -0.103 0.000 1.057 133 V HN 0.914 nan 8.190 nan 0.000 0.436 134 A N 2.622 125.401 122.820 -0.068 0.000 2.401 134 A HA 1.020 5.340 4.320 -0.000 0.000 0.310 134 A C -0.614 176.925 177.584 -0.075 0.000 1.075 134 A CA -0.481 51.506 52.037 -0.083 0.000 0.746 134 A CB 1.449 20.416 19.000 -0.056 0.000 1.277 134 A HN 1.999 nan 8.150 nan 0.000 0.425 135 I N -1.982 118.532 120.570 -0.094 0.000 3.279 135 I HA 0.651 4.821 4.170 -0.000 0.000 0.315 135 I C -1.258 174.783 176.117 -0.127 0.000 1.187 135 I CA -0.983 60.259 61.300 -0.097 0.000 0.953 135 I CB 2.106 40.034 38.000 -0.119 0.000 1.279 135 I HN 0.457 nan 8.210 nan 0.000 0.465 136 D N 1.969 122.289 120.400 -0.134 0.000 2.347 136 D HA 0.606 5.246 4.640 -0.000 0.000 0.235 136 D C 0.101 176.198 176.300 -0.339 0.000 1.149 136 D CA -0.289 53.623 54.000 -0.146 0.000 0.850 136 D CB 1.662 42.423 40.800 -0.065 0.000 1.061 136 D HN 0.773 nan 8.370 nan 0.000 0.487 137 A N 2.933 125.492 122.820 -0.434 0.000 2.564 137 A HA 0.153 4.473 4.320 -0.000 0.000 0.279 137 A C 1.613 179.021 177.584 -0.293 0.000 1.232 137 A CA 0.231 51.751 52.037 -0.863 0.000 0.950 137 A CB -0.225 18.180 19.000 -0.992 0.000 1.138 137 A HN 0.503 nan 8.150 nan 0.000 0.526 138 S N -0.136 115.479 115.700 -0.142 0.000 2.453 138 S HA 0.118 4.588 4.470 -0.000 0.000 0.231 138 S C 0.764 175.372 174.600 0.013 0.000 1.005 138 S CA 0.017 58.195 58.200 -0.036 0.000 0.949 138 S CB -0.672 62.513 63.200 -0.027 0.000 0.774 138 S HN 0.442 nan 8.310 nan 0.000 0.510 139 L N 2.915 124.159 121.223 0.035 0.000 2.490 139 L HA 0.091 4.431 4.340 -0.000 0.000 0.274 139 L C 2.236 179.138 176.870 0.054 0.000 1.201 139 L CA 0.192 55.077 54.840 0.076 0.000 0.869 139 L CB 0.268 42.420 42.059 0.154 0.000 1.123 139 L HN 0.417 nan 8.230 nan 0.000 0.484 140 T N -2.531 112.020 114.554 -0.005 0.000 2.833 140 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 140 T C 1.806 176.151 174.700 -0.591 0.000 1.054 140 T CA 1.236 63.278 62.100 -0.097 0.000 1.135 140 T CB -0.259 68.637 68.868 0.046 0.000 0.869 140 T HN 0.760 nan 8.240 nan 0.000 0.466 141 S N 0.576 115.931 115.700 -0.575 0.000 2.423 141 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 141 S C 1.710 176.030 174.600 -0.467 0.000 1.014 141 S CA 0.552 58.159 58.200 -0.988 0.000 0.965 141 S CB -1.000 62.180 63.200 -0.034 0.000 0.785 141 S HN 0.566 nan 8.310 nan 0.000 0.495 142 F N 2.441 122.202 119.950 -0.315 0.000 2.128 142 F HA 0.036 4.563 4.527 -0.000 0.000 0.295 142 F C 2.594 178.395 175.800 0.002 0.000 1.100 142 F CA 1.488 59.228 58.000 -0.433 0.000 1.260 142 F CB -0.460 38.362 39.000 -0.297 0.000 1.009 142 F HN 0.155 nan 8.300 nan 0.000 0.476 143 Q N -0.333 119.619 119.800 0.253 0.000 2.170 143 Q HA -0.182 4.158 4.340 -0.000 0.000 0.203 143 Q C 1.546 177.787 176.000 0.401 0.000 0.976 143 Q CA 1.784 57.854 55.803 0.446 0.000 0.858 143 Q CB -0.511 28.370 28.738 0.238 0.000 0.907 143 Q HN 0.658 nan 8.270 nan 0.000 0.433 144 F N -2.169 117.903 119.950 0.204 0.000 2.645 144 F HA 0.237 4.764 4.527 0.000 0.000 0.300 144 F C 0.125 175.894 175.800 -0.052 0.000 1.115 144 F CA -1.633 56.408 58.000 0.069 0.000 1.355 144 F CB -1.145 37.886 39.000 0.052 0.000 1.026 144 F HN -0.121 nan 8.300 nan 0.000 0.536 145 Y N 1.157 121.424 120.300 -0.054 0.000 2.811 145 Y HA 0.212 4.762 4.550 0.000 0.000 0.334 145 Y C 1.369 177.089 175.900 -0.301 0.000 1.247 145 Y CA 0.561 58.554 58.100 -0.180 0.000 1.526 145 Y CB 1.013 39.184 38.460 -0.482 0.000 1.284 145 Y HN 0.204 nan 8.280 nan 0.000 0.586 146 S N 3.465 118.584 115.700 -0.969 0.000 2.930 146 S HA 0.263 4.733 4.470 -0.000 0.000 0.253 146 S C -0.735 173.297 174.600 -0.945 0.000 1.083 146 S CA 0.279 58.024 58.200 -0.757 0.000 0.836 146 S CB 0.050 63.023 63.200 -0.378 0.000 0.814 146 S HN 0.777 nan 8.310 nan 0.000 0.467 147 K N -1.077 118.665 120.400 -1.096 0.000 2.617 147 K HA 0.627 4.947 4.320 -0.000 0.000 0.293 147 K C 0.126 176.578 176.600 -0.246 0.000 1.034 147 K CA -0.538 55.415 56.287 -0.556 0.000 0.884 147 K CB 0.503 32.851 32.500 -0.253 0.000 1.541 147 K HN 0.390 nan 8.250 nan 0.000 0.409 148 G N -0.397 108.417 108.800 0.023 0.000 2.681 148 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 148 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 148 G C -1.231 173.838 174.900 0.281 0.000 1.353 148 G CA -0.416 44.764 45.100 0.133 0.000 0.872 148 G HN 0.692 nan 8.290 nan 0.000 0.557 149 V N 1.007 121.068 119.914 0.246 0.000 2.328 149 V HA 0.437 4.557 4.120 -0.000 0.000 0.278 149 V C 0.151 176.444 176.094 0.332 0.000 1.021 149 V CA -0.470 61.986 62.300 0.260 0.000 0.838 149 V CB 1.048 32.991 31.823 0.201 0.000 0.999 149 V HN 0.801 nan 8.190 nan 0.000 0.447 150 Y N 6.245 126.694 120.300 0.249 0.000 2.544 150 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 150 Y C -0.715 175.383 175.900 0.331 0.000 1.136 150 Y CA 0.008 58.267 58.100 0.265 0.000 1.417 150 Y CB 0.242 38.782 38.460 0.132 0.000 1.229 150 Y HN 0.625 nan 8.280 nan 0.000 0.532 151 Y N 6.450 126.458 120.300 -0.487 0.000 2.298 151 Y HA 0.306 4.856 4.550 -0.000 0.000 0.322 151 Y C -1.978 173.664 175.900 -0.429 0.000 1.138 151 Y CA -1.506 56.394 58.100 -0.334 0.000 1.127 151 Y CB 0.871 39.279 38.460 -0.086 0.000 1.178 151 Y HN 0.673 nan 8.280 nan 0.000 0.428 152 D N 5.156 125.095 120.400 -0.768 0.000 2.476 152 D HA 0.225 4.865 4.640 -0.000 0.000 0.251 152 D C 0.111 176.142 176.300 -0.449 0.000 1.291 152 D CA -0.229 53.430 54.000 -0.567 0.000 0.939 152 D CB 1.356 41.952 40.800 -0.339 0.000 1.221 152 D HN 0.835 nan 8.370 nan 0.000 0.567 153 E N 0.865 120.760 120.200 -0.508 0.000 2.401 153 E HA -0.079 4.271 4.350 -0.000 0.000 0.199 153 E C 1.223 177.751 176.600 -0.120 0.000 1.023 153 E CA 0.514 56.742 56.400 -0.288 0.000 0.859 153 E CB 0.268 29.834 29.700 -0.222 0.000 0.780 153 E HN 0.241 nan 8.360 nan 0.000 0.523 154 S N 0.409 116.052 115.700 -0.096 0.000 2.522 154 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 154 S C 0.979 175.577 174.600 -0.003 0.000 0.986 154 S CA -0.135 58.046 58.200 -0.031 0.000 0.929 154 S CB -0.109 63.084 63.200 -0.010 0.000 0.769 154 S HN 0.340 nan 8.310 nan 0.000 0.529 155 c N 3.562 122.163 118.600 0.002 0.000 2.611 155 c HA 0.141 4.711 4.570 -0.000 0.000 0.416 155 c C 0.684 174.790 174.090 0.026 0.000 1.366 155 c CA -0.414 55.938 56.329 0.039 0.000 1.761 155 c CB -0.772 41.788 42.510 0.083 0.000 2.619 155 c HN 0.394 nan 8.230 nan 0.000 0.606 156 N N 2.225 120.937 118.700 0.020 0.000 2.501 156 N HA 0.202 4.942 4.740 -0.000 0.000 0.245 156 N C 0.574 176.094 175.510 0.017 0.000 0.974 156 N CA 0.031 53.091 53.050 0.016 0.000 0.941 156 N CB 1.288 39.780 38.487 0.009 0.000 1.122 156 N HN 0.664 nan 8.380 nan 0.000 0.507 157 S N 1.738 117.454 115.700 0.027 0.000 2.547 157 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 157 S C 0.344 174.956 174.600 0.019 0.000 0.980 157 S CA 0.536 58.753 58.200 0.028 0.000 0.941 157 S CB 0.168 63.393 63.200 0.041 0.000 0.763 157 S HN 0.567 nan 8.310 nan 0.000 0.532 158 D N 1.196 121.605 120.400 0.015 0.000 2.363 158 D HA 0.129 4.769 4.640 -0.000 0.000 0.214 158 D C 0.136 176.440 176.300 0.008 0.000 1.093 158 D CA 0.158 54.166 54.000 0.012 0.000 0.837 158 D CB 0.000 40.807 40.800 0.012 0.000 0.948 158 D HN 0.210 nan 8.370 nan 0.000 0.507 159 N N 0.939 119.640 118.700 0.002 0.000 2.791 159 N HA 0.120 4.860 4.740 -0.000 0.000 0.265 159 N C -1.189 174.311 175.510 -0.017 0.000 1.580 159 N CA -0.257 52.790 53.050 -0.005 0.000 0.809 159 N CB 0.107 38.590 38.487 -0.006 0.000 1.178 159 N HN -0.106 nan 8.380 nan 0.000 0.499 160 L N 2.076 123.291 121.223 -0.014 0.000 2.325 160 L HA 0.292 4.632 4.340 -0.000 0.000 0.284 160 L C 0.528 177.377 176.870 -0.035 0.000 1.089 160 L CA -0.346 54.478 54.840 -0.028 0.000 0.836 160 L CB 0.334 42.383 42.059 -0.016 0.000 1.184 160 L HN 0.521 nan 8.230 nan 0.000 0.444 161 N N 0.265 118.944 118.700 -0.034 0.000 2.143 161 N HA 0.075 4.815 4.740 -0.000 0.000 0.222 161 N C -0.227 175.319 175.510 0.059 0.000 1.264 161 N CA -0.434 52.611 53.050 -0.009 0.000 0.897 161 N CB 0.386 38.868 38.487 -0.007 0.000 1.092 161 N HN 0.565 nan 8.380 nan 0.000 0.516 162 H N 0.162 119.156 119.070 -0.126 0.000 2.966 162 H HA 0.709 5.265 4.556 0.000 0.000 0.347 162 H C -1.546 173.682 175.328 -0.166 0.000 1.048 162 H CA -0.895 55.064 56.048 -0.147 0.000 1.295 162 H CB 1.560 31.189 29.762 -0.222 0.000 1.744 162 H HN 0.239 nan 8.280 nan 0.000 0.513 163 A N 4.197 126.694 122.820 -0.539 0.000 2.301 163 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 163 A C -0.280 176.982 177.584 -0.536 0.000 1.185 163 A CA 0.226 52.029 52.037 -0.391 0.000 0.830 163 A CB 0.042 18.915 19.000 -0.211 0.000 1.112 163 A HN 0.716 nan 8.150 nan 0.000 0.508 164 V N 0.168 119.897 119.914 -0.308 0.000 3.087 164 V HA 0.884 5.004 4.120 -0.000 0.000 0.311 164 V C -0.979 175.049 176.094 -0.110 0.000 1.333 164 V CA -0.918 61.234 62.300 -0.245 0.000 1.054 164 V CB 1.377 33.089 31.823 -0.185 0.000 1.123 164 V HN 1.028 nan 8.190 nan 0.000 0.473 165 L N 1.077 122.269 121.223 -0.052 0.000 2.439 165 L HA 0.906 5.246 4.340 -0.000 0.000 0.270 165 L C -0.030 176.891 176.870 0.084 0.000 0.972 165 L CA -0.323 54.531 54.840 0.023 0.000 0.836 165 L CB 1.314 43.398 42.059 0.042 0.000 1.255 165 L HN 1.176 nan 8.230 nan 0.000 0.404 166 A N 4.286 127.157 122.820 0.084 0.000 2.350 166 A HA 0.509 4.829 4.320 -0.000 0.000 0.293 166 A C 0.637 178.358 177.584 0.228 0.000 1.231 166 A CA 0.122 52.248 52.037 0.149 0.000 0.883 166 A CB 0.198 19.221 19.000 0.038 0.000 1.133 166 A HN 1.258 nan 8.150 nan 0.000 0.533 167 V N 0.802 120.896 119.914 0.300 0.000 3.319 167 V HA 0.663 4.783 4.120 -0.000 0.000 0.317 167 V C 0.580 176.901 176.094 0.380 0.000 1.411 167 V CA 0.434 62.938 62.300 0.340 0.000 1.112 167 V CB -0.926 31.099 31.823 0.335 0.000 1.031 167 V HN 1.643 nan 8.190 nan 0.000 0.448 168 G N 0.011 109.032 108.800 0.368 0.000 2.324 168 G HA2 0.495 4.455 3.960 -0.000 0.000 0.293 168 G HA3 0.495 4.455 3.960 -0.000 0.000 0.293 168 G C -1.559 173.566 174.900 0.375 0.000 1.297 168 G CA -0.067 45.155 45.100 0.204 0.000 0.853 168 G HN 1.208 nan 8.290 nan 0.000 0.535 169 Y N -2.421 117.965 120.300 0.143 0.000 2.677 169 Y HA 0.891 5.441 4.550 -0.000 0.000 0.334 169 Y C 0.347 176.128 175.900 -0.199 0.000 1.196 169 Y CA -0.362 57.732 58.100 -0.009 0.000 1.059 169 Y CB 1.100 39.449 38.460 -0.186 0.000 1.315 169 Y HN 2.106 nan 8.280 nan 0.000 0.455 170 G N 0.592 109.223 108.800 -0.283 0.000 2.498 170 G HA2 0.422 4.382 3.960 -0.000 0.000 0.181 170 G HA3 0.422 4.382 3.960 -0.000 0.000 0.181 170 G C -2.270 172.214 174.900 -0.693 0.000 1.169 170 G CA -0.217 44.655 45.100 -0.381 0.000 0.992 170 G HN 1.188 nan 8.290 nan 0.000 0.490 171 I N -0.229 120.052 120.570 -0.480 0.000 2.775 171 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 171 I C 0.082 176.216 176.117 0.029 0.000 1.287 171 I CA -0.782 60.362 61.300 -0.260 0.000 1.029 171 I CB 2.065 39.978 38.000 -0.145 0.000 1.282 171 I HN 0.568 nan 8.210 nan 0.000 0.426 172 Q N 4.006 123.906 119.800 0.167 0.000 2.349 172 Q HA 0.300 4.640 4.340 -0.000 0.000 0.455 172 Q C -0.281 175.761 176.000 0.070 0.000 1.031 172 Q CA 0.415 56.315 55.803 0.161 0.000 0.693 172 Q CB 0.271 29.114 28.738 0.176 0.000 3.634 172 Q HN 0.418 nan 8.270 nan 0.000 0.358 173 K N 0.774 121.209 120.400 0.060 0.000 2.559 173 K HA 0.307 4.627 4.320 -0.000 0.000 0.236 173 K C 0.080 176.692 176.600 0.020 0.000 1.185 173 K CA 0.259 56.565 56.287 0.031 0.000 1.157 173 K CB 0.312 32.830 32.500 0.030 0.000 1.782 173 K HN 0.751 nan 8.250 nan 0.000 0.419 174 G N 1.813 110.617 108.800 0.006 0.000 2.159 174 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 174 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 174 G C -0.140 174.748 174.900 -0.019 0.000 0.977 174 G CA -0.146 44.947 45.100 -0.012 0.000 0.652 174 G HN 0.547 nan 8.290 nan 0.000 0.531 175 N N 0.597 119.299 118.700 0.002 0.000 2.476 175 N HA 0.429 5.169 4.740 -0.000 0.000 0.257 175 N C -0.097 175.406 175.510 -0.012 0.000 0.970 175 N CA -0.693 52.356 53.050 -0.001 0.000 0.938 175 N CB 1.113 39.629 38.487 0.048 0.000 1.144 175 N HN 0.204 nan 8.380 nan 0.000 0.500 176 K N 2.662 123.003 120.400 -0.098 0.000 2.382 176 K HA 0.097 4.417 4.320 -0.000 0.000 0.275 176 K C -0.056 176.450 176.600 -0.156 0.000 1.009 176 K CA 0.104 56.269 56.287 -0.204 0.000 0.970 176 K CB 0.302 32.658 32.500 -0.241 0.000 0.934 176 K HN 0.670 nan 8.250 nan 0.000 0.479 177 H N -0.389 118.575 119.070 -0.175 0.000 2.960 177 H HA 0.336 4.892 4.556 -0.000 0.000 0.323 177 H C -1.417 173.790 175.328 -0.202 0.000 1.326 177 H CA -1.186 54.785 56.048 -0.128 0.000 1.124 177 H CB 0.798 30.581 29.762 0.034 0.000 1.853 177 H HN 0.547 nan 8.280 nan 0.000 0.536 178 W N 0.888 122.439 121.300 0.418 0.000 2.632 178 W HA 0.564 5.224 4.660 0.000 0.000 0.328 178 W C -0.329 176.396 176.519 0.344 0.000 1.044 178 W CA -0.901 56.656 57.345 0.353 0.000 1.225 178 W CB 1.770 31.372 29.460 0.237 0.000 1.396 178 W HN 0.301 nan 8.180 nan 0.000 0.499 179 I N 5.483 126.390 120.570 0.562 0.000 2.312 179 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 179 I C -0.352 175.984 176.117 0.366 0.000 1.031 179 I CA -0.623 60.882 61.300 0.343 0.000 1.293 179 I CB 0.244 38.388 38.000 0.240 0.000 1.403 179 I HN 0.109 nan 8.210 nan 0.000 0.484 180 I N 6.677 127.449 120.570 0.337 0.000 2.406 180 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 180 I C 0.028 176.314 176.117 0.281 0.000 0.999 180 I CA -0.750 60.718 61.300 0.281 0.000 1.124 180 I CB 1.609 39.733 38.000 0.207 0.000 1.289 180 I HN 0.569 nan 8.210 nan 0.000 0.441 181 K N 5.170 125.656 120.400 0.145 0.000 2.227 181 K HA 0.280 4.600 4.320 -0.000 0.000 0.280 181 K C -0.334 176.121 176.600 -0.242 0.000 1.041 181 K CA -0.367 55.784 56.287 -0.226 0.000 0.905 181 K CB 1.005 33.441 32.500 -0.107 0.000 1.068 181 K HN 0.526 nan 8.250 nan 0.000 0.470 182 N N 0.586 119.085 118.700 -0.335 0.000 2.563 182 N HA 0.231 4.971 4.740 -0.000 0.000 0.288 182 N C -0.710 174.528 175.510 -0.454 0.000 1.246 182 N CA -0.469 52.316 53.050 -0.442 0.000 0.946 182 N CB 1.559 39.641 38.487 -0.675 0.000 1.213 182 N HN 0.548 nan 8.380 nan 0.000 0.578 183 S N -0.456 114.897 115.700 -0.579 0.000 2.751 183 S HA 0.283 4.753 4.470 -0.000 0.000 0.247 183 S C -0.474 173.926 174.600 -0.333 0.000 1.103 183 S CA -0.676 57.194 58.200 -0.550 0.000 1.090 183 S CB -0.472 62.290 63.200 -0.730 0.000 0.928 183 S HN 0.520 nan 8.310 nan 0.000 0.502 184 W N 2.256 123.362 121.300 -0.324 0.000 2.862 184 W HA 0.613 5.273 4.660 -0.000 0.000 0.426 184 W C 1.022 177.486 176.519 -0.092 0.000 0.950 184 W CA -0.427 56.761 57.345 -0.263 0.000 2.150 184 W CB -0.366 28.817 29.460 -0.461 0.000 1.161 184 W HN 0.740 nan 8.180 nan 0.000 0.696 185 G N 0.754 109.598 108.800 0.073 0.000 2.690 185 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.686 185 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.686 185 G C 0.470 175.449 174.900 0.132 0.000 1.277 185 G CA -0.186 44.963 45.100 0.081 0.000 0.799 185 G HN 0.201 nan 8.290 nan 0.000 0.613 186 E N -0.339 119.918 120.200 0.096 0.000 2.418 186 E HA -0.061 4.288 4.350 -0.000 0.000 0.197 186 E C 1.949 178.629 176.600 0.132 0.000 1.026 186 E CA 0.857 57.324 56.400 0.111 0.000 0.862 186 E CB -0.140 29.614 29.700 0.089 0.000 0.799 186 E HN 0.528 nan 8.360 nan 0.000 0.518 187 N N -0.566 118.218 118.700 0.141 0.000 2.457 187 N HA -0.088 4.652 4.740 -0.000 0.000 0.180 187 N C 0.051 175.657 175.510 0.159 0.000 1.050 187 N CA -0.150 52.973 53.050 0.122 0.000 0.906 187 N CB 0.187 38.736 38.487 0.104 0.000 0.968 187 N HN 0.107 nan 8.380 nan 0.000 0.445 188 W N 1.386 122.732 121.300 0.076 0.000 2.237 188 W HA 0.363 5.023 4.660 0.000 0.000 0.335 188 W C 1.143 177.729 176.519 0.111 0.000 1.230 188 W CA 0.991 58.403 57.345 0.112 0.000 1.253 188 W CB 0.306 29.884 29.460 0.197 0.000 1.129 188 W HN 0.249 nan 8.180 nan 0.000 0.590 189 G N 3.099 111.106 108.800 -1.321 0.000 2.634 189 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.309 189 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.309 189 G C -0.118 174.577 174.900 -0.341 0.000 1.265 189 G CA 0.677 45.139 45.100 -1.063 0.000 0.998 189 G HN 0.883 nan 8.290 nan 0.000 0.551 190 N N 1.540 120.190 118.700 -0.084 0.000 2.699 190 N HA 0.347 5.087 4.740 -0.000 0.000 0.232 190 N C 0.346 175.933 175.510 0.128 0.000 1.027 190 N CA 0.203 53.261 53.050 0.013 0.000 0.920 190 N CB -0.092 38.438 38.487 0.073 0.000 1.148 190 N HN 0.685 nan 8.380 nan 0.000 0.509 191 K N 1.870 122.331 120.400 0.102 0.000 3.160 191 K HA -0.217 4.103 4.320 -0.000 0.000 0.280 191 K C 0.669 177.428 176.600 0.266 0.000 1.154 191 K CA 0.832 57.223 56.287 0.173 0.000 0.822 191 K CB -1.524 31.079 32.500 0.173 0.000 1.239 191 K HN 0.840 nan 8.250 nan 0.000 0.489 192 G N -1.794 107.139 108.800 0.220 0.000 2.194 192 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.236 192 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.236 192 G C -0.196 174.747 174.900 0.072 0.000 0.987 192 G CA 0.303 45.509 45.100 0.176 0.000 0.635 192 G HN 0.237 nan 8.290 nan 0.000 0.520 193 Y N -0.429 119.991 120.300 0.200 0.000 2.621 193 Y HA 0.831 5.381 4.550 -0.000 0.000 0.334 193 Y C 0.397 176.342 175.900 0.075 0.000 1.074 193 Y CA -1.037 57.168 58.100 0.174 0.000 1.149 193 Y CB 1.759 40.281 38.460 0.103 0.000 1.302 193 Y HN 0.257 nan 8.280 nan 0.000 0.501 194 I N 1.541 122.213 120.570 0.170 0.000 2.656 194 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 194 I C -2.021 174.015 176.117 -0.134 0.000 1.144 194 I CA -0.983 60.138 61.300 -0.298 0.000 1.038 194 I CB 1.304 38.949 38.000 -0.591 0.000 1.244 194 I HN 0.367 nan 8.210 nan 0.000 0.420 195 L N 7.791 128.898 121.223 -0.194 0.000 2.260 195 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 195 L C -0.309 176.601 176.870 0.068 0.000 1.057 195 L CA 0.253 55.049 54.840 -0.074 0.000 0.811 195 L CB 1.008 42.942 42.059 -0.208 0.000 1.184 195 L HN 0.553 nan 8.230 nan 0.000 0.429 196 M N 2.918 122.667 119.600 0.248 0.000 2.364 196 M HA 0.541 5.021 4.480 -0.000 0.000 0.334 196 M C 0.397 176.942 176.300 0.408 0.000 1.107 196 M CA -0.764 54.763 55.300 0.378 0.000 0.988 196 M CB 1.696 34.553 32.600 0.429 0.000 1.673 196 M HN 0.645 nan 8.290 nan 0.000 0.441 197 A N 3.299 126.326 122.820 0.344 0.000 2.584 197 A HA 0.095 4.415 4.320 -0.000 0.000 0.239 197 A C 0.002 177.703 177.584 0.194 0.000 1.043 197 A CA 0.575 52.731 52.037 0.199 0.000 0.756 197 A CB 0.008 19.068 19.000 0.101 0.000 0.963 197 A HN 0.911 nan 8.150 nan 0.000 0.511 198 R N 2.148 122.626 120.500 -0.037 0.000 2.589 198 R HA 0.417 4.757 4.340 -0.000 0.000 0.293 198 R C 0.149 176.366 176.300 -0.138 0.000 0.963 198 R CA -0.179 55.790 56.100 -0.217 0.000 0.905 198 R CB 0.408 30.194 30.300 -0.856 0.000 1.144 198 R HN 0.964 nan 8.270 nan 0.000 0.459 199 N N 2.054 120.739 118.700 -0.025 0.000 2.747 199 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 199 N C -1.024 174.464 175.510 -0.036 0.000 1.107 199 N CA 0.474 53.506 53.050 -0.030 0.000 0.707 199 N CB -0.188 38.236 38.487 -0.103 0.000 1.054 199 N HN 0.485 nan 8.380 nan 0.000 0.555 200 K N 0.837 121.234 120.400 -0.004 0.000 3.082 200 K HA 0.224 4.544 4.320 -0.000 0.000 0.203 200 K C 0.049 176.702 176.600 0.087 0.000 1.177 200 K CA -0.292 55.966 56.287 -0.048 0.000 1.041 200 K CB -0.297 32.051 32.500 -0.253 0.000 1.312 200 K HN 0.300 nan 8.250 nan 0.000 0.526 201 N N 1.918 120.667 118.700 0.082 0.000 2.735 201 N HA -0.258 4.482 4.740 -0.000 0.000 0.248 201 N C -0.677 174.908 175.510 0.126 0.000 1.083 201 N CA 0.467 53.578 53.050 0.101 0.000 0.703 201 N CB -0.850 37.703 38.487 0.109 0.000 1.005 201 N HN 0.526 nan 8.380 nan 0.000 0.550 202 N N -1.208 117.579 118.700 0.146 0.000 2.714 202 N HA -0.229 4.511 4.740 -0.000 0.000 0.253 202 N C -0.086 175.524 175.510 0.167 0.000 1.024 202 N CA 0.955 54.100 53.050 0.159 0.000 0.726 202 N CB -0.936 37.617 38.487 0.110 0.000 0.908 202 N HN 0.604 nan 8.380 nan 0.000 0.542 203 A N 0.532 123.486 122.820 0.223 0.000 2.567 203 A HA 0.333 4.653 4.320 -0.000 0.000 0.240 203 A C 1.833 179.542 177.584 0.208 0.000 1.053 203 A CA 0.588 52.776 52.037 0.251 0.000 0.755 203 A CB -0.225 19.001 19.000 0.377 0.000 0.978 203 A HN 1.371 nan 8.150 nan 0.000 0.507 204 c N 0.560 119.254 118.600 0.157 0.000 4.378 204 c HA -0.172 4.398 4.570 -0.000 0.000 0.279 204 c C 1.713 175.839 174.090 0.059 0.000 1.481 204 c CA 0.922 57.317 56.329 0.109 0.000 1.849 204 c CB -2.157 40.445 42.510 0.153 0.000 1.542 204 c HN 2.885 nan 8.230 nan 0.000 0.743 205 G N -0.556 108.285 108.800 0.069 0.000 2.176 205 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 205 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 205 G C 0.449 175.356 174.900 0.011 0.000 1.024 205 G CA 0.478 45.601 45.100 0.038 0.000 0.755 205 G HN 1.084 nan 8.290 nan 0.000 0.507 206 I N 0.436 121.017 120.570 0.018 0.000 2.248 206 I HA 0.060 4.230 4.170 -0.000 0.000 0.248 206 I C 2.373 178.408 176.117 -0.137 0.000 1.107 206 I CA 2.768 64.024 61.300 -0.073 0.000 1.373 206 I CB -0.038 37.901 38.000 -0.101 0.000 1.055 206 I HN 0.698 nan 8.210 nan 0.000 0.418 207 A N -0.541 122.239 122.820 -0.068 0.000 2.507 207 A HA 0.244 4.564 4.320 -0.000 0.000 0.270 207 A C 1.408 178.984 177.584 -0.014 0.000 1.318 207 A CA -0.116 51.885 52.037 -0.061 0.000 0.924 207 A CB -0.670 18.325 19.000 -0.010 0.000 1.061 207 A HN 0.408 nan 8.150 nan 0.000 0.516 208 N N -0.621 118.074 118.700 -0.008 0.000 2.405 208 N HA 0.098 4.838 4.740 -0.000 0.000 0.175 208 N C 0.016 175.532 175.510 0.010 0.000 1.051 208 N CA 0.656 53.710 53.050 0.007 0.000 0.899 208 N CB 0.434 38.929 38.487 0.013 0.000 1.000 208 N HN 0.387 nan 8.380 nan 0.000 0.451 209 L N 0.206 121.432 121.223 0.005 0.000 2.669 209 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 209 L C -1.026 175.857 176.870 0.022 0.000 1.441 209 L CA -0.377 54.475 54.840 0.021 0.000 0.745 209 L CB 0.308 42.389 42.059 0.037 0.000 1.044 209 L HN -0.134 nan 8.230 nan 0.000 0.523 210 A N 0.700 123.534 122.820 0.023 0.000 2.301 210 A HA 0.910 5.230 4.320 -0.000 0.000 0.312 210 A C -0.049 177.593 177.584 0.097 0.000 1.182 210 A CA 0.311 52.374 52.037 0.044 0.000 0.826 210 A CB 0.820 19.825 19.000 0.009 0.000 1.134 210 A HN 0.610 nan 8.150 nan 0.000 0.501 211 S N 0.456 116.253 115.700 0.161 0.000 2.615 211 S HA 0.877 5.347 4.470 -0.000 0.000 0.269 211 S C -0.853 173.916 174.600 0.282 0.000 1.161 211 S CA -0.669 57.633 58.200 0.169 0.000 0.817 211 S CB 1.156 64.498 63.200 0.236 0.000 1.131 211 S HN 1.737 nan 8.310 nan 0.000 0.467 212 F N -1.708 118.310 119.950 0.113 0.000 2.631 212 F HA 0.904 5.431 4.527 -0.000 0.000 0.308 212 F C -3.295 172.267 175.800 -0.396 0.000 1.097 212 F CA -2.250 55.670 58.000 -0.134 0.000 0.952 212 F CB 1.205 40.165 39.000 -0.067 0.000 1.307 212 F HN 0.497 nan 8.300 nan 0.000 0.450 213 P HA 0.321 nan 4.420 nan 0.000 0.281 213 P C -1.575 175.690 177.300 -0.059 0.000 1.249 213 P CA -0.469 62.306 63.100 -0.541 0.000 0.810 213 P CB 2.022 33.240 31.700 -0.803 0.000 1.008 214 K N 2.000 122.378 120.400 -0.037 0.000 2.164 214 K HA 0.619 4.939 4.320 -0.000 0.000 0.258 214 K C 0.188 176.791 176.600 0.004 0.000 0.951 214 K CA -0.614 55.694 56.287 0.034 0.000 0.844 214 K CB 1.600 34.114 32.500 0.023 0.000 1.099 214 K HN 0.494 nan 8.250 nan 0.000 0.435 215 M N 0.000 119.608 119.600 0.013 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.302 55.300 0.004 0.000 0.988 215 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411