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 3bsf_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPISTIVFIV AMQKEAQPLI NRLRLVEEVN TPFPKEVTWI MFKGMYKDLN DATA SEQUENCE INIVCPGKDS TLGVESVGTV PASLVTYASI LAIQPDLIIN AGTAGGFKAK DATA SEQUENCE GACISDVYVV STVAFHDRRI PVPVLDIYGV GMRNTFPTPN LIKELNLKVG DATA SEQUENCE RLSTGDSMDM SPHDEESITA NDATVKDMEG AAVAYVADIF KVPTILIKGV DATA SEQUENCE TDIVDGNRPT SEEFLENLAA VTAKLDESLT KVIDFISGKC LSDL 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.292 176.300 -0.014 0.000 0.893 11 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 11 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 12 P HA 0.242 nan 4.420 nan 0.000 0.272 12 P C 0.221 177.504 177.300 -0.028 0.000 1.223 12 P CA -0.355 62.731 63.100 -0.024 0.000 0.784 12 P CB 0.774 32.459 31.700 -0.025 0.000 0.923 13 I N 1.361 121.911 120.570 -0.034 0.000 2.683 13 I HA -0.099 4.061 4.170 -0.017 0.000 0.286 13 I C 1.754 177.855 176.117 -0.026 0.000 1.175 13 I CA 0.617 61.892 61.300 -0.041 0.000 1.429 13 I CB 0.483 38.455 38.000 -0.047 0.000 1.371 13 I HN 0.471 nan 8.210 nan 0.000 0.569 14 S N 3.230 118.914 115.700 -0.026 0.000 2.620 14 S HA 0.096 4.556 4.470 -0.017 0.000 0.234 14 S C 0.618 175.216 174.600 -0.003 0.000 1.064 14 S CA 0.510 58.703 58.200 -0.013 0.000 0.920 14 S CB 0.380 63.570 63.200 -0.016 0.000 0.826 14 S HN 0.808 nan 8.310 nan 0.000 0.557 15 T N 0.429 114.972 114.554 -0.017 0.000 2.841 15 T HA 0.728 5.068 4.350 -0.017 0.000 0.283 15 T C -0.762 173.918 174.700 -0.032 0.000 1.000 15 T CA -0.670 61.425 62.100 -0.009 0.000 0.977 15 T CB 1.350 70.211 68.868 -0.012 0.000 0.979 15 T HN 0.195 nan 8.240 nan 0.000 0.446 16 I N 2.973 123.536 120.570 -0.012 0.000 2.410 16 I HA 0.388 4.548 4.170 -0.017 0.000 0.286 16 I C -0.682 175.399 176.117 -0.060 0.000 1.009 16 I CA -1.251 60.002 61.300 -0.080 0.000 1.111 16 I CB 2.093 40.046 38.000 -0.078 0.000 1.262 16 I HN 0.430 nan 8.210 nan 0.000 0.443 17 V N 6.928 126.768 119.914 -0.123 0.000 2.383 17 V HA 0.335 4.444 4.120 -0.017 0.000 0.275 17 V C -0.310 175.695 176.094 -0.147 0.000 1.036 17 V CA -0.355 61.919 62.300 -0.043 0.000 0.889 17 V CB 1.117 32.926 31.823 -0.023 0.000 0.985 17 V HN 0.360 nan 8.190 nan 0.000 0.459 18 F N 5.113 125.073 119.950 0.016 0.000 2.408 18 F HA 0.527 5.049 4.527 -0.008 0.000 0.344 18 F C 0.276 176.079 175.800 0.006 0.000 1.112 18 F CA -0.553 57.451 58.000 0.006 0.000 1.096 18 F CB 1.285 40.287 39.000 0.003 0.000 1.129 18 F HN 0.210 nan 8.300 nan 0.000 0.486 19 I N 5.476 126.129 120.570 0.139 0.000 2.330 19 I HA 0.327 4.487 4.170 -0.017 0.000 0.289 19 I C -0.546 175.615 176.117 0.073 0.000 1.001 19 I CA -0.711 60.628 61.300 0.065 0.000 1.193 19 I CB 1.174 39.170 38.000 -0.007 0.000 1.345 19 I HN 0.286 nan 8.210 nan 0.000 0.461 20 V N 3.472 123.420 119.914 0.057 0.000 2.588 20 V HA 0.779 4.889 4.120 -0.017 0.000 0.304 20 V C 0.704 176.802 176.094 0.007 0.000 1.042 20 V CA -0.486 61.834 62.300 0.033 0.000 0.877 20 V CB 1.594 33.433 31.823 0.027 0.000 0.996 20 V HN 0.733 nan 8.190 nan 0.000 0.425 21 A N 5.358 128.175 122.820 -0.006 0.000 1.898 21 A HA 0.276 4.585 4.320 -0.017 0.000 0.216 21 A C 1.132 178.717 177.584 0.001 0.000 1.181 21 A CA 1.249 53.279 52.037 -0.012 0.000 0.620 21 A CB -0.294 18.696 19.000 -0.016 0.000 0.819 21 A HN 0.869 nan 8.150 nan 0.000 0.442 22 M N -0.969 118.631 119.600 -0.001 0.000 2.311 22 M HA 0.242 4.712 4.480 -0.017 0.000 0.325 22 M C 0.598 176.899 176.300 0.002 0.000 1.061 22 M CA -0.321 54.982 55.300 0.005 0.000 0.957 22 M CB 2.005 34.600 32.600 -0.008 0.000 1.646 22 M HN 0.405 nan 8.290 nan 0.000 0.434 23 Q N 2.338 122.151 119.800 0.021 0.000 2.224 23 Q HA -0.117 4.213 4.340 -0.017 0.000 0.203 23 Q C 1.211 177.185 176.000 -0.043 0.000 0.970 23 Q CA 1.631 57.438 55.803 0.007 0.000 0.865 23 Q CB 0.309 29.087 28.738 0.066 0.000 0.922 23 Q HN 0.629 nan 8.270 nan 0.000 0.445 24 K N 0.410 120.795 120.400 -0.026 0.000 2.044 24 K HA -0.205 4.105 4.320 -0.017 0.000 0.210 24 K C 1.883 178.447 176.600 -0.060 0.000 1.049 24 K CA 1.855 58.119 56.287 -0.039 0.000 0.927 24 K CB -0.083 32.402 32.500 -0.025 0.000 0.713 24 K HN 0.347 nan 8.250 nan 0.000 0.443 25 E N 0.323 120.490 120.200 -0.055 0.000 2.118 25 E HA -0.191 4.149 4.350 -0.017 0.000 0.195 25 E C 1.924 178.467 176.600 -0.095 0.000 0.992 25 E CA 1.192 57.553 56.400 -0.065 0.000 0.804 25 E CB -0.093 29.577 29.700 -0.049 0.000 0.741 25 E HN 0.357 nan 8.360 nan 0.000 0.458 26 A N 0.730 123.479 122.820 -0.119 0.000 2.030 26 A HA -0.117 4.193 4.320 -0.017 0.000 0.215 26 A C 2.026 179.473 177.584 -0.228 0.000 1.164 26 A CA 0.642 52.569 52.037 -0.185 0.000 0.697 26 A CB -0.120 18.761 19.000 -0.198 0.000 0.827 26 A HN 0.046 nan 8.150 nan 0.000 0.457 27 Q N 0.821 120.499 119.800 -0.202 0.000 2.045 27 Q HA -0.214 4.116 4.340 -0.017 0.000 0.215 27 Q C -0.709 175.183 176.000 -0.181 0.000 1.026 27 Q CA 3.085 58.767 55.803 -0.202 0.000 0.885 27 Q CB -1.622 27.040 28.738 -0.127 0.000 0.984 27 Q HN 0.456 nan 8.270 nan 0.000 0.414 28 P HA -0.194 nan 4.420 nan 0.000 0.215 28 P C 1.375 178.587 177.300 -0.146 0.000 1.163 28 P CA 1.402 64.430 63.100 -0.120 0.000 0.894 28 P CB -0.245 31.394 31.700 -0.101 0.000 0.791 29 L N -0.555 120.556 121.223 -0.188 0.000 1.990 29 L HA -0.188 4.142 4.340 -0.017 0.000 0.213 29 L C 2.257 178.995 176.870 -0.220 0.000 1.072 29 L CA 1.840 56.544 54.840 -0.228 0.000 0.755 29 L CB -1.312 40.556 42.059 -0.318 0.000 0.889 29 L HN -0.112 nan 8.230 nan 0.000 0.432 30 I N -0.055 120.361 120.570 -0.258 0.000 2.194 30 I HA -0.371 3.789 4.170 -0.017 0.000 0.246 30 I C 2.114 178.143 176.117 -0.146 0.000 1.093 30 I CA 1.449 62.596 61.300 -0.255 0.000 1.355 30 I CB -0.680 37.051 38.000 -0.447 0.000 1.046 30 I HN 0.446 nan 8.210 nan 0.000 0.413 31 N N 0.720 119.343 118.700 -0.129 0.000 2.080 31 N HA -0.166 4.564 4.740 -0.017 0.000 0.189 31 N C 1.918 177.397 175.510 -0.053 0.000 1.036 31 N CA 1.140 54.147 53.050 -0.073 0.000 0.846 31 N CB -0.499 37.948 38.487 -0.066 0.000 1.015 31 N HN 0.314 nan 8.380 nan 0.000 0.423 32 R N 0.853 121.312 120.500 -0.068 0.000 2.091 32 R HA 0.008 4.338 4.340 -0.017 0.000 0.238 32 R C 1.811 178.097 176.300 -0.023 0.000 1.136 32 R CA 0.976 57.048 56.100 -0.047 0.000 0.959 32 R CB -0.146 30.112 30.300 -0.069 0.000 0.856 32 R HN 0.201 nan 8.270 nan 0.000 0.437 33 L N -0.043 121.151 121.223 -0.049 0.000 2.558 33 L HA 0.138 4.468 4.340 -0.017 0.000 0.225 33 L C 0.390 177.281 176.870 0.036 0.000 1.128 33 L CA 0.141 54.981 54.840 0.001 0.000 0.868 33 L CB -0.013 42.009 42.059 -0.060 0.000 1.006 33 L HN 0.201 nan 8.230 nan 0.000 0.454 34 R N 0.784 121.291 120.500 0.012 0.000 3.333 34 R HA -0.150 4.180 4.340 -0.017 0.000 0.256 34 R C -0.458 175.874 176.300 0.054 0.000 1.010 34 R CA 0.142 56.260 56.100 0.030 0.000 0.680 34 R CB -2.018 28.305 30.300 0.039 0.000 1.102 34 R HN 0.300 nan 8.270 nan 0.000 0.440 35 L N -0.002 121.254 121.223 0.054 0.000 2.417 35 L HA 0.352 4.682 4.340 -0.017 0.000 0.268 35 L C 0.906 177.886 176.870 0.184 0.000 1.158 35 L CA -0.262 54.646 54.840 0.113 0.000 0.819 35 L CB 1.004 43.133 42.059 0.117 0.000 1.112 35 L HN -0.051 nan 8.230 nan 0.000 0.458 36 V N 2.957 122.975 119.914 0.174 0.000 2.472 36 V HA 0.202 4.312 4.120 -0.017 0.000 0.290 36 V C 0.065 176.231 176.094 0.120 0.000 1.037 36 V CA -0.514 61.875 62.300 0.149 0.000 0.908 36 V CB 1.780 33.645 31.823 0.069 0.000 0.985 36 V HN 0.859 nan 8.190 nan 0.000 0.454 37 E N 4.287 124.500 120.200 0.021 0.000 2.217 37 E HA 0.131 4.471 4.350 -0.017 0.000 0.279 37 E C -0.188 176.274 176.600 -0.230 0.000 1.068 37 E CA -0.300 55.867 56.400 -0.389 0.000 0.882 37 E CB 0.695 30.077 29.700 -0.529 0.000 1.039 37 E HN 0.778 nan 8.360 nan 0.000 0.418 38 E N 3.157 123.222 120.200 -0.225 0.000 2.415 38 E HA -0.025 4.315 4.350 -0.017 0.000 0.263 38 E C 0.181 176.698 176.600 -0.139 0.000 0.995 38 E CA 0.013 56.329 56.400 -0.140 0.000 0.915 38 E CB 1.131 30.753 29.700 -0.130 0.000 0.951 38 E HN 0.420 nan 8.360 nan 0.000 0.449 39 V N 3.721 123.577 119.914 -0.097 0.000 2.283 39 V HA -0.094 4.016 4.120 -0.017 0.000 0.239 39 V C 0.372 176.422 176.094 -0.073 0.000 1.035 39 V CA 1.072 63.326 62.300 -0.076 0.000 1.018 39 V CB -0.475 31.316 31.823 -0.053 0.000 0.658 39 V HN 0.628 nan 8.190 nan 0.000 0.459 40 N N 1.600 120.255 118.700 -0.075 0.000 2.466 40 N HA 0.190 4.920 4.740 -0.017 0.000 0.263 40 N C 0.048 175.481 175.510 -0.128 0.000 1.178 40 N CA 0.053 53.055 53.050 -0.081 0.000 0.983 40 N CB 0.315 38.761 38.487 -0.070 0.000 1.331 40 N HN 0.627 nan 8.380 nan 0.000 0.500 41 T N -1.067 113.400 114.554 -0.145 0.000 2.899 41 T HA 0.278 4.617 4.350 -0.017 0.000 0.295 41 T C -1.613 172.870 174.700 -0.362 0.000 1.033 41 T CA -1.462 60.460 62.100 -0.297 0.000 1.084 41 T CB 1.421 70.159 68.868 -0.218 0.000 0.979 41 T HN 0.237 nan 8.240 nan 0.000 0.532 42 P HA 0.234 nan 4.420 nan 0.000 0.255 42 P C -0.777 176.374 177.300 -0.247 0.000 1.427 42 P CA -0.266 62.606 63.100 -0.379 0.000 0.863 42 P CB -0.301 31.191 31.700 -0.347 0.000 1.444 43 F N 0.859 120.835 119.950 0.043 0.000 2.457 43 F HA 0.523 5.039 4.527 -0.019 0.000 0.330 43 F C -1.741 174.024 175.800 -0.058 0.000 1.069 43 F CA -3.385 54.637 58.000 0.036 0.000 1.009 43 F CB -1.198 37.857 39.000 0.091 0.000 1.276 43 F HN -0.278 nan 8.300 nan 0.000 0.492 44 P HA 0.092 nan 4.420 nan 0.000 0.268 44 P C 0.569 177.829 177.300 -0.066 0.000 1.204 44 P CA -0.139 62.947 63.100 -0.022 0.000 0.768 44 P CB 0.643 32.292 31.700 -0.084 0.000 0.842 45 K N 2.603 122.975 120.400 -0.047 0.000 2.228 45 K HA -0.219 4.090 4.320 -0.017 0.000 0.205 45 K C 1.458 178.007 176.600 -0.085 0.000 1.045 45 K CA 1.447 57.703 56.287 -0.051 0.000 0.931 45 K CB 0.167 32.645 32.500 -0.037 0.000 0.727 45 K HN 0.501 nan 8.250 nan 0.000 0.458 46 E N 0.483 120.612 120.200 -0.118 0.000 2.299 46 E HA -0.056 4.284 4.350 -0.017 0.000 0.193 46 E C 1.112 177.577 176.600 -0.225 0.000 0.998 46 E CA 0.490 56.807 56.400 -0.139 0.000 0.851 46 E CB -0.661 28.972 29.700 -0.112 0.000 0.795 46 E HN 0.239 nan 8.360 nan 0.000 0.492 47 V N 1.076 120.751 119.914 -0.399 0.000 3.319 47 V HA 0.179 4.289 4.120 -0.017 0.000 0.303 47 V C 1.179 177.015 176.094 -0.431 0.000 1.094 47 V CA 0.409 62.302 62.300 -0.679 0.000 1.106 47 V CB 0.952 31.756 31.823 -1.699 0.000 1.099 47 V HN 0.200 nan 8.190 nan 0.000 0.476 48 T N -2.482 111.867 114.554 -0.341 0.000 3.134 48 T HA 0.230 4.570 4.350 -0.017 0.000 0.260 48 T C 0.065 174.860 174.700 0.158 0.000 1.027 48 T CA -0.398 61.680 62.100 -0.037 0.000 0.913 48 T CB -0.320 68.576 68.868 0.046 0.000 1.046 48 T HN 0.652 nan 8.240 nan 0.000 0.553 49 W N 3.256 124.564 121.300 0.014 0.000 2.223 49 W HA 0.450 5.100 4.660 -0.018 0.000 0.334 49 W C 0.594 177.193 176.519 0.133 0.000 1.334 49 W CA -2.314 55.038 57.345 0.012 0.000 1.246 49 W CB -0.409 28.916 29.460 -0.225 0.000 1.184 49 W HN 0.309 nan 8.180 nan 0.000 0.563 50 I N 1.466 122.245 120.570 0.349 0.000 2.562 50 I HA 0.730 4.890 4.170 -0.017 0.000 0.301 50 I C -0.555 175.681 176.117 0.199 0.000 1.003 50 I CA -1.337 60.080 61.300 0.196 0.000 1.127 50 I CB 2.170 40.235 38.000 0.108 0.000 1.304 50 I HN 0.426 nan 8.210 nan 0.000 0.446 51 M N 4.737 124.326 119.600 -0.018 0.000 2.386 51 M HA 0.575 5.045 4.480 -0.017 0.000 0.293 51 M C -2.256 173.888 176.300 -0.260 0.000 1.120 51 M CA -0.335 54.985 55.300 0.033 0.000 0.909 51 M CB 2.354 35.015 32.600 0.102 0.000 1.661 51 M HN 0.605 nan 8.290 nan 0.000 0.452 52 F N 3.539 123.538 119.950 0.081 0.000 2.460 52 F HA 0.549 5.071 4.527 -0.007 0.000 0.341 52 F C -0.255 175.574 175.800 0.049 0.000 1.130 52 F CA -0.609 57.421 58.000 0.050 0.000 0.962 52 F CB 1.667 40.686 39.000 0.033 0.000 1.171 52 F HN 0.482 nan 8.300 nan 0.000 0.436 53 K N 1.793 122.291 120.400 0.164 0.000 2.156 53 K HA 0.913 5.223 4.320 -0.017 0.000 0.250 53 K C -0.402 176.266 176.600 0.114 0.000 0.955 53 K CA -0.694 55.663 56.287 0.116 0.000 0.855 53 K CB 1.970 34.502 32.500 0.053 0.000 1.101 53 K HN 0.863 nan 8.250 nan 0.000 0.434 54 G N 1.630 110.491 108.800 0.103 0.000 2.579 54 G HA2 0.440 4.390 3.960 -0.017 0.000 0.292 54 G HA3 0.440 4.390 3.960 -0.017 0.000 0.292 54 G C -1.960 173.002 174.900 0.103 0.000 1.484 54 G CA -0.871 44.288 45.100 0.098 0.000 0.813 54 G HN 0.416 nan 8.290 nan 0.000 0.515 55 M N 1.625 121.283 119.600 0.097 0.000 2.027 55 M HA 0.373 4.843 4.480 -0.017 0.000 0.329 55 M C -1.207 175.167 176.300 0.123 0.000 0.971 55 M CA -0.747 54.609 55.300 0.094 0.000 0.933 55 M CB 1.101 33.730 32.600 0.048 0.000 1.392 55 M HN 0.507 nan 8.290 nan 0.000 0.394 56 Y N 5.018 125.336 120.300 0.031 0.000 2.367 56 Y HA 0.420 4.961 4.550 -0.016 0.000 0.342 56 Y C 0.745 176.659 175.900 0.022 0.000 0.979 56 Y CA 0.067 58.183 58.100 0.026 0.000 1.161 56 Y CB 0.347 38.828 38.460 0.035 0.000 1.155 56 Y HN 0.789 nan 8.280 nan 0.000 0.503 57 K N 1.954 122.113 120.400 -0.402 0.000 1.721 57 K HA -0.319 3.990 4.320 -0.017 0.000 0.121 57 K C -0.522 176.014 176.600 -0.107 0.000 1.152 57 K CA 2.086 58.192 56.287 -0.302 0.000 0.360 57 K CB -0.867 31.397 32.500 -0.393 0.000 0.626 57 K HN 0.679 nan 8.250 nan 0.000 0.878 58 D N 1.647 122.010 120.400 -0.061 0.000 2.894 58 D HA 0.319 4.949 4.640 -0.017 0.000 0.248 58 D C -0.824 175.488 176.300 0.020 0.000 1.291 58 D CA 0.359 54.347 54.000 -0.020 0.000 0.840 58 D CB -0.224 40.560 40.800 -0.027 0.000 1.044 58 D HN 0.141 nan 8.370 nan 0.000 0.484 59 L N 0.386 121.644 121.223 0.059 0.000 2.464 59 L HA 0.378 4.708 4.340 -0.017 0.000 0.266 59 L C -0.300 176.632 176.870 0.104 0.000 0.965 59 L CA -0.933 53.962 54.840 0.092 0.000 0.833 59 L CB 2.081 44.233 42.059 0.156 0.000 1.296 59 L HN -0.203 nan 8.230 nan 0.000 0.405 60 N N 4.601 123.346 118.700 0.075 0.000 2.521 60 N HA 0.296 5.026 4.740 -0.017 0.000 0.236 60 N C -0.567 175.004 175.510 0.101 0.000 1.067 60 N CA -0.352 52.742 53.050 0.075 0.000 0.939 60 N CB 1.170 39.683 38.487 0.042 0.000 1.201 60 N HN 0.366 nan 8.380 nan 0.000 0.511 61 I N 1.832 122.487 120.570 0.141 0.000 2.371 61 I HA 0.207 4.367 4.170 -0.017 0.000 0.290 61 I C 0.105 176.331 176.117 0.182 0.000 1.028 61 I CA -0.376 61.039 61.300 0.193 0.000 1.345 61 I CB 0.099 38.220 38.000 0.203 0.000 1.407 61 I HN 0.182 nan 8.210 nan 0.000 0.501 62 N N 6.461 125.292 118.700 0.217 0.000 2.399 62 N HA 0.529 5.259 4.740 -0.017 0.000 0.284 62 N C -0.823 174.853 175.510 0.277 0.000 1.025 62 N CA -0.393 52.778 53.050 0.201 0.000 0.885 62 N CB 2.291 40.859 38.487 0.135 0.000 1.339 62 N HN 0.436 nan 8.380 nan 0.000 0.487 63 I N 2.315 123.053 120.570 0.280 0.000 2.330 63 I HA 0.371 4.531 4.170 -0.017 0.000 0.289 63 I C -0.621 175.684 176.117 0.312 0.000 1.001 63 I CA -0.927 60.543 61.300 0.285 0.000 1.193 63 I CB 1.126 39.214 38.000 0.146 0.000 1.345 63 I HN 0.088 nan 8.210 nan 0.000 0.461 64 V N 5.954 126.015 119.914 0.246 0.000 2.435 64 V HA 0.364 4.474 4.120 -0.017 0.000 0.290 64 V C -0.315 175.860 176.094 0.135 0.000 1.030 64 V CA -0.522 61.913 62.300 0.226 0.000 0.881 64 V CB 1.932 33.874 31.823 0.199 0.000 0.983 64 V HN 0.864 nan 8.190 nan 0.000 0.445 65 C N 7.280 126.671 119.300 0.152 0.000 2.563 65 C HA 0.624 5.073 4.460 -0.017 0.000 0.314 65 C C -1.296 173.709 174.990 0.025 0.000 1.199 65 C CA -1.719 57.349 59.018 0.082 0.000 1.564 65 C CB 2.204 30.040 27.740 0.160 0.000 2.173 65 C HN 0.775 nan 8.230 nan 0.000 0.485 66 P HA 0.147 nan 4.420 nan 0.000 0.230 66 P C 0.862 178.292 177.300 0.217 0.000 1.158 66 P CA 2.033 65.087 63.100 -0.077 0.000 0.769 66 P CB -0.048 31.578 31.700 -0.123 0.000 0.807 67 G N 0.638 109.534 108.800 0.161 0.000 2.553 67 G HA2 -0.210 3.740 3.960 -0.017 0.000 0.242 67 G HA3 -0.210 3.740 3.960 -0.017 0.000 0.242 67 G C -0.781 174.193 174.900 0.124 0.000 1.277 67 G CA -0.476 44.723 45.100 0.165 0.000 0.910 67 G HN 0.248 nan 8.290 nan 0.000 0.576 68 K N 0.670 121.136 120.400 0.110 0.000 2.164 68 K HA 0.431 4.741 4.320 -0.017 0.000 0.258 68 K C -0.547 176.100 176.600 0.078 0.000 0.951 68 K CA -0.732 55.604 56.287 0.081 0.000 0.844 68 K CB 1.931 34.471 32.500 0.066 0.000 1.099 68 K HN 0.609 nan 8.250 nan 0.000 0.435 69 D N 0.904 121.343 120.400 0.066 0.000 2.488 69 D HA -0.075 4.554 4.640 -0.017 0.000 0.238 69 D C 1.119 177.445 176.300 0.043 0.000 1.138 69 D CA 0.434 54.468 54.000 0.058 0.000 0.873 69 D CB 0.816 41.645 40.800 0.048 0.000 1.183 69 D HN 0.490 nan 8.370 nan 0.000 0.458 70 S N 1.314 117.035 115.700 0.035 0.000 2.515 70 S HA -0.110 4.350 4.470 -0.017 0.000 0.231 70 S C 1.459 176.070 174.600 0.018 0.000 0.987 70 S CA 0.972 59.184 58.200 0.021 0.000 0.936 70 S CB 0.107 63.312 63.200 0.007 0.000 0.766 70 S HN 0.505 nan 8.310 nan 0.000 0.528 71 T N 1.697 116.264 114.554 0.021 0.000 3.044 71 T HA 0.339 4.679 4.350 -0.017 0.000 0.237 71 T C 1.506 176.217 174.700 0.019 0.000 1.001 71 T CA 0.175 62.286 62.100 0.017 0.000 1.160 71 T CB -0.114 68.764 68.868 0.016 0.000 0.889 71 T HN 0.164 nan 8.240 nan 0.000 0.442 72 L N 0.782 122.019 121.223 0.023 0.000 2.270 72 L HA 0.234 4.563 4.340 -0.017 0.000 0.210 72 L C 2.115 179.001 176.870 0.026 0.000 1.104 72 L CA 1.385 56.239 54.840 0.024 0.000 0.804 72 L CB -1.512 40.562 42.059 0.025 0.000 0.937 72 L HN 0.625 nan 8.230 nan 0.000 0.450 73 G N 0.357 109.175 108.800 0.030 0.000 2.143 73 G HA2 -0.249 3.701 3.960 -0.017 0.000 0.248 73 G HA3 -0.249 3.701 3.960 -0.017 0.000 0.248 73 G C 0.232 175.153 174.900 0.035 0.000 0.991 73 G CA 0.533 45.652 45.100 0.032 0.000 0.689 73 G HN 0.269 nan 8.290 nan 0.000 0.522 74 V N 0.605 120.540 119.914 0.036 0.000 2.732 74 V HA 0.707 4.817 4.120 -0.017 0.000 0.310 74 V C 0.358 176.476 176.094 0.041 0.000 1.053 74 V CA -0.650 61.671 62.300 0.035 0.000 0.957 74 V CB 1.570 33.412 31.823 0.031 0.000 1.018 74 V HN 0.412 nan 8.190 nan 0.000 0.452 75 E N 3.295 123.518 120.200 0.039 0.000 2.465 75 E HA 0.033 4.373 4.350 -0.017 0.000 0.260 75 E C -0.018 176.607 176.600 0.042 0.000 0.980 75 E CA 0.189 56.615 56.400 0.044 0.000 0.927 75 E CB 0.382 30.103 29.700 0.036 0.000 0.934 75 E HN 0.474 nan 8.360 nan 0.000 0.459 76 S N 2.242 117.974 115.700 0.054 0.000 3.900 76 S HA 0.137 4.596 4.470 -0.017 0.000 0.248 76 S C 0.588 175.206 174.600 0.030 0.000 1.310 76 S CA -0.511 57.721 58.200 0.052 0.000 0.915 76 S CB -0.847 62.404 63.200 0.085 0.000 1.588 76 S HN 0.442 nan 8.310 nan 0.000 0.472 77 V N 0.536 120.462 119.914 0.021 0.000 3.336 77 V HA 0.999 5.109 4.120 -0.017 0.000 0.304 77 V C 0.706 176.807 176.094 0.011 0.000 1.073 77 V CA 0.083 62.388 62.300 0.008 0.000 1.074 77 V CB 0.109 31.934 31.823 0.004 0.000 1.161 77 V HN 0.820 nan 8.190 nan 0.000 0.460 78 G N 0.833 109.637 108.800 0.006 0.000 2.497 78 G HA2 0.057 4.007 3.960 -0.017 0.000 0.686 78 G HA3 0.057 4.007 3.960 -0.017 0.000 0.686 78 G C 0.282 175.193 174.900 0.019 0.000 1.288 78 G CA 0.393 45.502 45.100 0.015 0.000 0.899 78 G HN 2.076 nan 8.290 nan 0.000 0.608 79 T N -2.302 112.278 114.554 0.042 0.000 2.867 79 T HA -0.029 4.311 4.350 -0.017 0.000 0.268 79 T C 2.376 177.107 174.700 0.051 0.000 1.057 79 T CA 2.498 64.640 62.100 0.071 0.000 1.136 79 T CB -0.179 68.784 68.868 0.159 0.000 0.874 79 T HN 1.053 nan 8.240 nan 0.000 0.466 80 V N 2.935 122.869 119.914 0.033 0.000 2.295 80 V HA -0.039 4.071 4.120 -0.017 0.000 0.246 80 V C -0.164 175.943 176.094 0.021 0.000 1.049 80 V CA 1.786 64.103 62.300 0.029 0.000 1.024 80 V CB -1.263 30.577 31.823 0.027 0.000 0.648 80 V HN 0.417 nan 8.190 nan 0.000 0.447 81 P HA -0.031 nan 4.420 nan 0.000 0.220 81 P C 1.581 178.804 177.300 -0.127 0.000 1.152 81 P CA 1.569 64.656 63.100 -0.022 0.000 0.812 81 P CB -0.100 31.605 31.700 0.008 0.000 0.792 82 A N 0.189 122.963 122.820 -0.077 0.000 1.930 82 A HA -0.164 4.145 4.320 -0.017 0.000 0.217 82 A C 2.337 179.876 177.584 -0.075 0.000 1.175 82 A CA 2.215 54.199 52.037 -0.088 0.000 0.627 82 A CB -1.482 17.497 19.000 -0.034 0.000 0.815 82 A HN 0.335 nan 8.150 nan 0.000 0.443 83 S N -0.068 115.623 115.700 -0.015 0.000 2.362 83 S HA -0.015 4.444 4.470 -0.017 0.000 0.221 83 S C 1.935 176.532 174.600 -0.004 0.000 1.032 83 S CA 1.059 59.284 58.200 0.042 0.000 0.973 83 S CB -0.818 62.453 63.200 0.118 0.000 0.849 83 S HN 0.413 nan 8.310 nan 0.000 0.465 84 L N 1.214 122.407 121.223 -0.051 0.000 1.990 84 L HA -0.122 4.208 4.340 -0.017 0.000 0.213 84 L C 2.814 179.494 176.870 -0.317 0.000 1.072 84 L CA 1.554 56.357 54.840 -0.062 0.000 0.755 84 L CB -0.958 41.135 42.059 0.056 0.000 0.889 84 L HN 0.244 nan 8.230 nan 0.000 0.432 85 V N -0.403 119.090 119.914 -0.701 0.000 2.287 85 V HA -0.334 3.776 4.120 -0.017 0.000 0.248 85 V C 2.558 178.394 176.094 -0.430 0.000 1.053 85 V CA 2.520 64.224 62.300 -0.994 0.000 1.027 85 V CB -0.691 30.597 31.823 -0.892 0.000 0.646 85 V HN 0.519 nan 8.190 nan 0.000 0.447 86 T N -1.314 113.113 114.554 -0.210 0.000 2.833 86 T HA -0.220 4.119 4.350 -0.017 0.000 0.269 86 T C 1.602 176.294 174.700 -0.014 0.000 1.054 86 T CA 1.973 64.025 62.100 -0.080 0.000 1.135 86 T CB -0.318 68.542 68.868 -0.013 0.000 0.869 86 T HN 0.637 nan 8.240 nan 0.000 0.466 87 Y N 1.977 122.221 120.300 -0.092 0.000 2.130 87 Y HA 0.086 4.626 4.550 -0.018 0.000 0.287 87 Y C 2.573 178.420 175.900 -0.088 0.000 1.124 87 Y CA 1.021 59.098 58.100 -0.039 0.000 1.118 87 Y CB -0.862 37.638 38.460 0.067 0.000 0.994 87 Y HN 0.142 nan 8.280 nan 0.000 0.497 88 A N -0.234 122.662 122.820 0.127 0.000 1.917 88 A HA -0.245 4.065 4.320 -0.017 0.000 0.219 88 A C 2.358 180.015 177.584 0.122 0.000 1.182 88 A CA 2.460 54.584 52.037 0.146 0.000 0.633 88 A CB -1.298 17.881 19.000 0.298 0.000 0.819 88 A HN 0.563 nan 8.150 nan 0.000 0.448 89 S N -0.237 115.500 115.700 0.062 0.000 2.356 89 S HA -0.108 4.351 4.470 -0.017 0.000 0.223 89 S C 1.840 176.410 174.600 -0.050 0.000 1.032 89 S CA 1.362 59.638 58.200 0.126 0.000 1.005 89 S CB -0.525 62.713 63.200 0.063 0.000 0.867 89 S HN 0.529 nan 8.310 nan 0.000 0.449 90 I N 1.645 122.096 120.570 -0.198 0.000 2.091 90 I HA -0.249 3.911 4.170 -0.017 0.000 0.239 90 I C 2.198 178.072 176.117 -0.404 0.000 1.061 90 I CA 1.410 62.500 61.300 -0.351 0.000 1.317 90 I CB -0.459 37.180 38.000 -0.601 0.000 1.031 90 I HN 0.246 nan 8.210 nan 0.000 0.401 91 L N 0.125 121.033 121.223 -0.525 0.000 2.042 91 L HA -0.227 4.103 4.340 -0.017 0.000 0.210 91 L C 2.612 179.372 176.870 -0.184 0.000 1.076 91 L CA 1.306 55.902 54.840 -0.406 0.000 0.749 91 L CB -0.885 40.906 42.059 -0.447 0.000 0.893 91 L HN 0.308 nan 8.230 nan 0.000 0.432 92 A N 1.398 124.166 122.820 -0.086 0.000 2.010 92 A HA -0.065 4.244 4.320 -0.017 0.000 0.204 92 A C 1.516 179.066 177.584 -0.057 0.000 1.364 92 A CA 0.972 52.994 52.037 -0.026 0.000 0.622 92 A CB -0.824 18.216 19.000 0.067 0.000 0.983 92 A HN 0.398 nan 8.150 nan 0.000 0.491 93 I N -1.295 119.252 120.570 -0.038 0.000 2.882 93 I HA 0.162 4.322 4.170 -0.017 0.000 0.276 93 I C 0.428 176.511 176.117 -0.056 0.000 1.096 93 I CA -0.018 61.254 61.300 -0.045 0.000 1.872 93 I CB -1.361 36.623 38.000 -0.028 0.000 1.383 93 I HN 0.540 nan 8.210 nan 0.000 0.758 94 Q N 4.124 123.873 119.800 -0.084 0.000 3.892 94 Q HA -0.080 4.249 4.340 -0.017 0.000 0.387 94 Q C -1.945 174.007 176.000 -0.079 0.000 1.062 94 Q CA -0.394 55.348 55.803 -0.103 0.000 1.333 94 Q CB 0.342 29.024 28.738 -0.094 0.000 0.993 94 Q HN 0.491 nan 8.270 nan 0.000 0.454 95 P HA 0.136 nan 4.420 nan 0.000 0.281 95 P C -0.601 176.646 177.300 -0.088 0.000 1.264 95 P CA -0.386 62.667 63.100 -0.078 0.000 0.824 95 P CB 1.130 32.779 31.700 -0.084 0.000 1.092 96 D N -0.306 120.039 120.400 -0.091 0.000 2.240 96 D HA 0.089 4.719 4.640 -0.017 0.000 0.206 96 D C 0.241 176.447 176.300 -0.156 0.000 0.963 96 D CA 1.132 55.068 54.000 -0.107 0.000 0.863 96 D CB 0.267 41.012 40.800 -0.092 0.000 0.973 96 D HN 0.138 nan 8.370 nan 0.000 0.501 97 L N 0.896 122.023 121.223 -0.160 0.000 2.470 97 L HA 0.429 4.759 4.340 -0.017 0.000 0.268 97 L C -1.431 175.314 176.870 -0.208 0.000 0.964 97 L CA -0.688 54.029 54.840 -0.206 0.000 0.839 97 L CB 2.388 44.319 42.059 -0.213 0.000 1.276 97 L HN -0.162 nan 8.230 nan 0.000 0.403 98 I N 5.615 126.069 120.570 -0.194 0.000 2.404 98 I HA 0.605 4.765 4.170 -0.017 0.000 0.293 98 I C -1.339 174.644 176.117 -0.222 0.000 0.992 98 I CA -0.522 60.658 61.300 -0.199 0.000 1.149 98 I CB 1.136 39.063 38.000 -0.122 0.000 1.315 98 I HN 0.631 nan 8.210 nan 0.000 0.446 99 I N 6.261 126.625 120.570 -0.343 0.000 2.465 99 I HA 0.307 4.467 4.170 -0.017 0.000 0.291 99 I C -0.820 175.216 176.117 -0.136 0.000 1.014 99 I CA -0.693 60.429 61.300 -0.296 0.000 1.093 99 I CB 1.959 39.632 38.000 -0.545 0.000 1.267 99 I HN 0.569 nan 8.210 nan 0.000 0.431 100 N N 5.293 123.975 118.700 -0.030 0.000 2.546 100 N HA 0.626 5.355 4.740 -0.017 0.000 0.238 100 N C -0.979 174.570 175.510 0.064 0.000 0.984 100 N CA -0.207 52.858 53.050 0.025 0.000 0.935 100 N CB 1.197 39.684 38.487 -0.001 0.000 1.122 100 N HN 0.742 nan 8.380 nan 0.000 0.510 101 A N 1.999 124.890 122.820 0.119 0.000 2.322 101 A HA 0.994 5.304 4.320 -0.017 0.000 0.327 101 A C 0.264 177.874 177.584 0.044 0.000 1.134 101 A CA -0.113 51.984 52.037 0.099 0.000 0.831 101 A CB 1.162 20.255 19.000 0.156 0.000 1.288 101 A HN 0.885 nan 8.150 nan 0.000 0.472 102 G N -0.869 107.942 108.800 0.019 0.000 2.336 102 G HA2 0.549 4.499 3.960 -0.017 0.000 0.300 102 G HA3 0.549 4.499 3.960 -0.017 0.000 0.300 102 G C -0.367 174.522 174.900 -0.018 0.000 1.375 102 G CA 0.043 45.139 45.100 -0.008 0.000 0.885 102 G HN 1.588 nan 8.290 nan 0.000 0.599 103 T N -1.553 112.979 114.554 -0.037 0.000 2.788 103 T HA 0.901 5.241 4.350 -0.017 0.000 0.287 103 T C 0.560 175.223 174.700 -0.062 0.000 1.007 103 T CA 0.854 62.924 62.100 -0.049 0.000 1.005 103 T CB 1.648 70.474 68.868 -0.069 0.000 1.012 103 T HN 2.426 nan 8.240 nan 0.000 0.530 104 A N -0.175 122.598 122.820 -0.078 0.000 2.536 104 A HA 0.812 5.121 4.320 -0.017 0.000 0.293 104 A C -0.130 177.369 177.584 -0.142 0.000 1.119 104 A CA -0.679 51.297 52.037 -0.100 0.000 0.654 104 A CB 0.650 19.603 19.000 -0.080 0.000 1.291 104 A HN 1.357 nan 8.150 nan 0.000 0.439 105 G N -0.736 107.956 108.800 -0.179 0.000 2.377 105 G HA2 0.602 4.552 3.960 -0.017 0.000 0.299 105 G HA3 0.602 4.552 3.960 -0.017 0.000 0.299 105 G C 0.074 174.770 174.900 -0.339 0.000 1.150 105 G CA 0.211 45.153 45.100 -0.264 0.000 0.847 105 G HN 1.409 nan 8.290 nan 0.000 0.501 106 G N -0.428 108.164 108.800 -0.348 0.000 2.473 106 G HA2 0.601 4.551 3.960 -0.017 0.000 0.321 106 G HA3 0.601 4.551 3.960 -0.017 0.000 0.321 106 G C -1.427 173.215 174.900 -0.429 0.000 1.200 106 G CA -0.696 44.213 45.100 -0.319 0.000 0.963 106 G HN 0.379 nan 8.290 nan 0.000 0.483 107 F N 0.721 120.627 119.950 -0.074 0.000 2.375 107 F HA 0.301 4.819 4.527 -0.015 0.000 0.361 107 F C 1.600 177.384 175.800 -0.027 0.000 1.117 107 F CA -1.154 56.817 58.000 -0.048 0.000 1.037 107 F CB 2.369 41.332 39.000 -0.062 0.000 1.192 107 F HN 0.672 nan 8.300 nan 0.000 0.452 108 K N 1.627 122.113 120.400 0.144 0.000 2.280 108 K HA -0.102 4.208 4.320 -0.017 0.000 0.202 108 K C 1.710 178.369 176.600 0.098 0.000 1.047 108 K CA 1.464 57.811 56.287 0.100 0.000 0.942 108 K CB -0.152 32.389 32.500 0.070 0.000 0.739 108 K HN 0.561 nan 8.250 nan 0.000 0.457 109 A N 1.752 124.641 122.820 0.114 0.000 2.024 109 A HA -0.102 4.208 4.320 -0.017 0.000 0.220 109 A C 1.509 179.121 177.584 0.047 0.000 1.164 109 A CA 1.246 53.319 52.037 0.061 0.000 0.643 109 A CB -0.168 18.849 19.000 0.028 0.000 0.806 109 A HN 0.219 nan 8.150 nan 0.000 0.451 110 K N -1.279 119.166 120.400 0.076 0.000 2.437 110 K HA 0.247 4.557 4.320 -0.017 0.000 0.205 110 K C 0.841 177.495 176.600 0.090 0.000 1.026 110 K CA 0.565 56.888 56.287 0.059 0.000 1.153 110 K CB 0.044 32.572 32.500 0.047 0.000 0.863 110 K HN 0.708 nan 8.250 nan 0.000 0.502 111 G N 1.451 110.308 108.800 0.095 0.000 2.147 111 G HA2 -0.296 3.654 3.960 -0.017 0.000 0.244 111 G HA3 -0.296 3.654 3.960 -0.017 0.000 0.244 111 G C 0.175 175.174 174.900 0.164 0.000 1.005 111 G CA 0.217 45.384 45.100 0.112 0.000 0.713 111 G HN 0.424 nan 8.290 nan 0.000 0.515 112 A N -0.238 122.673 122.820 0.152 0.000 2.343 112 A HA 0.621 4.931 4.320 -0.017 0.000 0.305 112 A C 0.899 178.557 177.584 0.122 0.000 1.308 112 A CA 0.350 52.496 52.037 0.181 0.000 0.949 112 A CB 0.101 19.127 19.000 0.044 0.000 1.148 112 A HN 0.867 nan 8.150 nan 0.000 0.545 113 C N 2.218 121.596 119.300 0.130 0.000 2.422 113 C HA 0.463 4.913 4.460 -0.017 0.000 0.364 113 C C 1.051 176.079 174.990 0.063 0.000 1.251 113 C CA -0.472 58.589 59.018 0.072 0.000 2.441 113 C CB 0.134 27.904 27.740 0.049 0.000 2.393 113 C HN 0.799 nan 8.230 nan 0.000 0.606 114 I N 1.801 122.391 120.570 0.034 0.000 2.993 114 I HA 0.142 4.302 4.170 -0.017 0.000 0.286 114 I C 1.455 177.585 176.117 0.022 0.000 1.215 114 I CA 1.759 63.071 61.300 0.020 0.000 1.393 114 I CB 0.602 38.608 38.000 0.011 0.000 1.371 114 I HN 0.914 nan 8.210 nan 0.000 0.602 115 S N 1.555 117.263 115.700 0.014 0.000 2.981 115 S HA -0.225 4.235 4.470 -0.017 0.000 0.274 115 S C 0.234 174.842 174.600 0.014 0.000 1.297 115 S CA 1.266 59.471 58.200 0.007 0.000 1.266 115 S CB -1.621 61.578 63.200 -0.002 0.000 1.542 115 S HN 0.850 nan 8.310 nan 0.000 0.674 116 D N 0.552 120.979 120.400 0.046 0.000 2.423 116 D HA 0.396 5.026 4.640 -0.017 0.000 0.238 116 D C -0.062 176.271 176.300 0.055 0.000 1.142 116 D CA 0.503 54.523 54.000 0.033 0.000 0.884 116 D CB 0.967 41.848 40.800 0.135 0.000 1.199 116 D HN 0.155 nan 8.370 nan 0.000 0.438 117 V N 3.427 123.309 119.914 -0.053 0.000 2.305 117 V HA 0.213 4.323 4.120 -0.017 0.000 0.275 117 V C -0.756 175.303 176.094 -0.059 0.000 1.020 117 V CA -0.689 61.606 62.300 -0.007 0.000 0.811 117 V CB -0.254 31.550 31.823 -0.031 0.000 1.031 117 V HN 0.404 nan 8.190 nan 0.000 0.439 118 Y N 2.659 122.951 120.300 -0.014 0.000 2.374 118 Y HA 0.592 5.131 4.550 -0.018 0.000 0.322 118 Y C 0.386 176.281 175.900 -0.008 0.000 1.275 118 Y CA -0.783 57.311 58.100 -0.010 0.000 1.307 118 Y CB 1.681 40.138 38.460 -0.005 0.000 1.282 118 Y HN 0.287 nan 8.280 nan 0.000 0.509 119 V N 3.104 123.115 119.914 0.162 0.000 2.304 119 V HA 0.191 4.301 4.120 -0.017 0.000 0.278 119 V C -0.559 175.595 176.094 0.099 0.000 1.018 119 V CA -1.046 61.309 62.300 0.092 0.000 0.814 119 V CB 0.925 32.773 31.823 0.042 0.000 1.021 119 V HN 0.536 nan 8.190 nan 0.000 0.440 120 V N 4.987 124.948 119.914 0.078 0.000 2.644 120 V HA -0.011 4.099 4.120 -0.017 0.000 0.305 120 V C 1.596 177.713 176.094 0.040 0.000 1.053 120 V CA 1.340 63.669 62.300 0.049 0.000 1.186 120 V CB 1.155 32.990 31.823 0.020 0.000 0.895 120 V HN 1.094 nan 8.190 nan 0.000 0.490 121 S N 2.787 118.507 115.700 0.032 0.000 2.452 121 S HA 0.084 4.544 4.470 -0.017 0.000 0.225 121 S C 0.835 175.443 174.600 0.012 0.000 1.057 121 S CA 0.624 58.836 58.200 0.021 0.000 0.949 121 S CB 0.519 63.731 63.200 0.021 0.000 0.836 121 S HN 0.804 nan 8.310 nan 0.000 0.518 122 T N 0.585 115.143 114.554 0.006 0.000 2.933 122 T HA 0.644 4.984 4.350 -0.017 0.000 0.305 122 T C -1.722 172.970 174.700 -0.013 0.000 1.092 122 T CA -0.480 61.620 62.100 0.001 0.000 1.008 122 T CB 1.833 70.702 68.868 0.002 0.000 1.102 122 T HN 0.314 nan 8.240 nan 0.000 0.469 123 V N 3.156 123.054 119.914 -0.028 0.000 2.914 123 V HA 1.020 5.130 4.120 -0.017 0.000 0.314 123 V C -0.623 175.416 176.094 -0.093 0.000 1.084 123 V CA 0.034 62.293 62.300 -0.069 0.000 0.963 123 V CB 1.657 33.420 31.823 -0.100 0.000 1.025 123 V HN 1.390 nan 8.190 nan 0.000 0.432 124 A N 4.055 126.795 122.820 -0.134 0.000 2.588 124 A HA 0.846 5.156 4.320 -0.017 0.000 0.290 124 A C -1.671 175.782 177.584 -0.218 0.000 1.136 124 A CA -0.584 51.377 52.037 -0.127 0.000 0.681 124 A CB 1.298 20.292 19.000 -0.010 0.000 1.282 124 A HN 0.693 nan 8.150 nan 0.000 0.421 125 F N 1.440 121.337 119.950 -0.089 0.000 2.404 125 F HA 0.402 4.919 4.527 -0.016 0.000 0.339 125 F C 1.765 177.521 175.800 -0.073 0.000 1.105 125 F CA 0.216 58.124 58.000 -0.152 0.000 1.087 125 F CB 1.314 40.201 39.000 -0.189 0.000 1.143 125 F HN 0.795 nan 8.300 nan 0.000 0.491 126 H N 0.261 119.430 119.070 0.165 0.000 2.827 126 H HA 0.135 4.681 4.556 -0.018 0.000 0.269 126 H C -0.052 175.337 175.328 0.102 0.000 1.031 126 H CA 0.259 56.368 56.048 0.101 0.000 1.202 126 H CB 0.356 30.161 29.762 0.072 0.000 1.511 126 H HN 0.624 nan 8.280 nan 0.000 0.517 127 D N 1.275 121.738 120.400 0.106 0.000 2.538 127 D HA 0.064 4.693 4.640 -0.017 0.000 0.231 127 D C 0.164 176.472 176.300 0.014 0.000 1.229 127 D CA -0.531 53.539 54.000 0.116 0.000 0.828 127 D CB -0.011 40.845 40.800 0.093 0.000 1.035 127 D HN 0.251 nan 8.370 nan 0.000 0.495 128 R N 1.092 121.579 120.500 -0.021 0.000 2.868 128 R HA 0.316 4.645 4.340 -0.017 0.000 0.289 128 R C -0.407 175.863 176.300 -0.049 0.000 1.443 128 R CA -0.521 55.511 56.100 -0.114 0.000 1.651 128 R CB 0.785 30.893 30.300 -0.320 0.000 1.242 128 R HN -0.089 nan 8.270 nan 0.000 0.621 129 R N 1.905 122.409 120.500 0.007 0.000 2.272 129 R HA 0.278 4.608 4.340 -0.017 0.000 0.334 129 R C -0.085 176.229 176.300 0.023 0.000 1.117 129 R CA 0.167 56.289 56.100 0.035 0.000 0.966 129 R CB 0.382 30.735 30.300 0.088 0.000 1.049 129 R HN 0.285 nan 8.270 nan 0.000 0.477 130 I N 5.150 125.733 120.570 0.021 0.000 2.428 130 I HA 0.207 4.367 4.170 -0.017 0.000 0.279 130 I C -1.709 174.426 176.117 0.030 0.000 1.040 130 I CA -2.359 58.956 61.300 0.025 0.000 1.171 130 I CB 1.652 39.674 38.000 0.036 0.000 1.312 130 I HN 0.304 nan 8.210 nan 0.000 0.470 131 P HA 0.050 nan 4.420 nan 0.000 0.238 131 P C -0.349 176.964 177.300 0.021 0.000 1.649 131 P CA 0.413 63.529 63.100 0.026 0.000 0.960 131 P CB 0.068 31.784 31.700 0.027 0.000 1.911 132 V N 2.134 122.062 119.914 0.023 0.000 2.925 132 V HA 0.223 4.333 4.120 -0.017 0.000 0.311 132 V C -1.458 174.648 176.094 0.020 0.000 1.104 132 V CA -2.013 60.297 62.300 0.018 0.000 0.954 132 V CB 2.150 33.982 31.823 0.015 0.000 1.022 132 V HN -0.047 nan 8.190 nan 0.000 0.427 133 P HA -0.251 nan 4.420 nan 0.000 0.218 133 P C 1.409 178.722 177.300 0.021 0.000 1.132 133 P CA 1.917 65.026 63.100 0.014 0.000 0.968 133 P CB 0.296 32.001 31.700 0.008 0.000 0.783 134 V N -2.121 117.806 119.914 0.020 0.000 3.263 134 V HA 0.057 4.166 4.120 -0.017 0.000 0.248 134 V C 2.040 178.168 176.094 0.056 0.000 1.145 134 V CA 0.661 62.980 62.300 0.031 0.000 1.107 134 V CB -0.773 31.059 31.823 0.016 0.000 0.797 134 V HN -0.034 nan 8.190 nan 0.000 0.467 135 L N 1.296 122.548 121.223 0.049 0.000 2.265 135 L HA -0.127 4.202 4.340 -0.017 0.000 0.215 135 L C 2.358 179.302 176.870 0.124 0.000 1.117 135 L CA 1.963 56.858 54.840 0.092 0.000 0.782 135 L CB -0.533 41.557 42.059 0.052 0.000 0.914 135 L HN 0.582 nan 8.230 nan 0.000 0.441 136 D N -0.308 120.137 120.400 0.075 0.000 2.224 136 D HA -0.168 4.462 4.640 -0.017 0.000 0.205 136 D C 1.993 178.327 176.300 0.058 0.000 0.965 136 D CA 0.900 54.933 54.000 0.056 0.000 0.852 136 D CB -0.041 40.782 40.800 0.039 0.000 0.947 136 D HN 0.251 nan 8.370 nan 0.000 0.494 137 I N 0.260 120.876 120.570 0.077 0.000 2.406 137 I HA -0.129 4.031 4.170 -0.017 0.000 0.249 137 I C 2.251 178.426 176.117 0.097 0.000 1.122 137 I CA 0.419 61.764 61.300 0.075 0.000 1.431 137 I CB -0.771 37.274 38.000 0.074 0.000 1.087 137 I HN -0.035 nan 8.210 nan 0.000 0.424 138 Y N 1.520 121.818 120.300 -0.003 0.000 2.145 138 Y HA -0.144 4.396 4.550 -0.016 0.000 0.286 138 Y C 2.448 178.319 175.900 -0.048 0.000 1.145 138 Y CA 1.536 59.623 58.100 -0.021 0.000 1.148 138 Y CB -0.994 37.442 38.460 -0.039 0.000 0.981 138 Y HN 0.130 nan 8.280 nan 0.000 0.507 139 G N -0.069 108.652 108.800 -0.131 0.000 2.491 139 G HA2 -0.285 3.664 3.960 -0.017 0.000 0.218 139 G HA3 -0.285 3.664 3.960 -0.017 0.000 0.218 139 G C 1.698 176.493 174.900 -0.175 0.000 1.180 139 G CA 1.916 46.873 45.100 -0.238 0.000 0.774 139 G HN 0.380 nan 8.290 nan 0.000 0.562 140 V N 1.578 121.472 119.914 -0.033 0.000 2.515 140 V HA 0.103 4.213 4.120 -0.017 0.000 0.250 140 V C 2.291 178.442 176.094 0.096 0.000 1.058 140 V CA 0.976 63.310 62.300 0.056 0.000 1.064 140 V CB -1.382 30.471 31.823 0.050 0.000 0.675 140 V HN 0.788 nan 8.190 nan 0.000 0.461 141 G N 1.221 110.027 108.800 0.010 0.000 2.396 141 G HA2 -0.358 3.592 3.960 -0.017 0.000 0.288 141 G HA3 -0.358 3.592 3.960 -0.017 0.000 0.288 141 G C 0.026 174.980 174.900 0.090 0.000 0.926 141 G CA 0.917 46.035 45.100 0.030 0.000 1.211 141 G HN 0.528 nan 8.290 nan 0.000 0.496 142 M N 0.336 119.974 119.600 0.063 0.000 2.238 142 M HA 0.562 5.032 4.480 -0.017 0.000 0.347 142 M C 0.784 177.114 176.300 0.050 0.000 1.173 142 M CA -0.171 55.153 55.300 0.040 0.000 1.147 142 M CB 0.360 32.978 32.600 0.031 0.000 1.547 142 M HN 0.621 nan 8.290 nan 0.000 0.455 143 R N 2.645 123.166 120.500 0.035 0.000 2.710 143 R HA 0.490 4.820 4.340 -0.017 0.000 0.270 143 R C -1.613 174.705 176.300 0.031 0.000 1.021 143 R CA -1.028 55.101 56.100 0.047 0.000 0.889 143 R CB 0.923 31.270 30.300 0.079 0.000 1.243 143 R HN 0.721 nan 8.270 nan 0.000 0.464 144 N N -0.094 118.627 118.700 0.035 0.000 2.463 144 N HA 0.265 4.995 4.740 -0.017 0.000 0.270 144 N C -0.585 174.950 175.510 0.042 0.000 1.205 144 N CA -0.273 52.793 53.050 0.027 0.000 0.974 144 N CB 1.359 39.855 38.487 0.016 0.000 1.197 144 N HN 0.691 nan 8.380 nan 0.000 0.504 145 T N -1.699 112.879 114.554 0.039 0.000 2.944 145 T HA 0.324 4.664 4.350 -0.017 0.000 0.284 145 T C -0.216 174.538 174.700 0.091 0.000 1.010 145 T CA -0.727 61.417 62.100 0.073 0.000 1.025 145 T CB 0.637 69.542 68.868 0.061 0.000 1.079 145 T HN 0.264 nan 8.240 nan 0.000 0.516 146 F N 3.976 123.931 119.950 0.009 0.000 2.578 146 F HA 0.306 4.823 4.527 -0.018 0.000 0.376 146 F C -1.711 174.099 175.800 0.017 0.000 1.085 146 F CA -2.072 55.936 58.000 0.012 0.000 1.260 146 F CB 0.363 39.368 39.000 0.009 0.000 1.095 146 F HN 0.370 nan 8.300 nan 0.000 0.573 147 P HA 0.049 nan 4.420 nan 0.000 0.270 147 P C -0.785 176.354 177.300 -0.268 0.000 1.242 147 P CA -0.079 62.783 63.100 -0.397 0.000 0.768 147 P CB 0.341 31.795 31.700 -0.410 0.000 0.820 148 T N 0.802 115.326 114.554 -0.050 0.000 3.410 148 T HA 0.300 4.640 4.350 -0.017 0.000 0.328 148 T C -1.633 173.076 174.700 0.016 0.000 1.567 148 T CA -1.815 60.319 62.100 0.057 0.000 1.626 148 T CB 0.988 69.942 68.868 0.144 0.000 0.939 148 T HN 0.156 nan 8.240 nan 0.000 0.656 149 P HA -0.070 nan 4.420 nan 0.000 0.217 149 P C 1.124 178.419 177.300 -0.008 0.000 1.151 149 P CA 0.911 64.005 63.100 -0.010 0.000 0.828 149 P CB 0.181 31.875 31.700 -0.010 0.000 0.788 150 N N -0.438 118.293 118.700 0.051 0.000 2.244 150 N HA -0.110 4.620 4.740 -0.017 0.000 0.183 150 N C 1.909 177.319 175.510 -0.166 0.000 1.016 150 N CA 0.234 53.336 53.050 0.087 0.000 0.866 150 N CB -0.351 38.330 38.487 0.322 0.000 0.980 150 N HN 0.040 nan 8.380 nan 0.000 0.430 151 L N 1.578 122.639 121.223 -0.270 0.000 1.973 151 L HA -0.066 4.264 4.340 -0.017 0.000 0.208 151 L C 2.078 178.718 176.870 -0.384 0.000 1.073 151 L CA 1.301 55.744 54.840 -0.662 0.000 0.746 151 L CB -0.626 41.253 42.059 -0.299 0.000 0.891 151 L HN 0.168 nan 8.230 nan 0.000 0.433 152 I N -1.547 118.910 120.570 -0.188 0.000 2.423 152 I HA -0.202 3.958 4.170 -0.017 0.000 0.254 152 I C 2.258 178.301 176.117 -0.124 0.000 1.151 152 I CA 1.928 63.150 61.300 -0.130 0.000 1.421 152 I CB -0.689 37.269 38.000 -0.071 0.000 1.079 152 I HN 0.247 nan 8.210 nan 0.000 0.431 153 K N 1.193 121.521 120.400 -0.120 0.000 1.995 153 K HA -0.104 4.206 4.320 -0.017 0.000 0.207 153 K C 2.117 178.657 176.600 -0.101 0.000 1.041 153 K CA 1.610 57.847 56.287 -0.083 0.000 0.942 153 K CB -0.472 32.002 32.500 -0.044 0.000 0.731 153 K HN 0.333 nan 8.250 nan 0.000 0.439 154 E N 0.634 120.748 120.200 -0.143 0.000 2.013 154 E HA -0.130 4.210 4.350 -0.017 0.000 0.202 154 E C 1.768 178.284 176.600 -0.140 0.000 1.018 154 E CA 1.972 58.298 56.400 -0.124 0.000 0.834 154 E CB -0.377 29.227 29.700 -0.161 0.000 0.770 154 E HN 0.349 nan 8.360 nan 0.000 0.459 155 L N 0.483 121.563 121.223 -0.239 0.000 2.633 155 L HA -0.053 4.276 4.340 -0.017 0.000 0.235 155 L C 0.515 177.311 176.870 -0.123 0.000 1.163 155 L CA 0.358 55.097 54.840 -0.168 0.000 0.859 155 L CB -0.899 41.035 42.059 -0.208 0.000 0.973 155 L HN 0.326 nan 8.230 nan 0.000 0.451 156 N N 1.003 119.632 118.700 -0.120 0.000 2.642 156 N HA -0.214 4.516 4.740 -0.017 0.000 0.269 156 N C -0.700 174.747 175.510 -0.106 0.000 1.073 156 N CA 0.432 53.424 53.050 -0.095 0.000 0.748 156 N CB -0.942 37.502 38.487 -0.072 0.000 0.894 156 N HN 0.282 nan 8.380 nan 0.000 0.548 157 L N 0.562 121.714 121.223 -0.118 0.000 2.358 157 L HA 0.476 4.806 4.340 -0.017 0.000 0.268 157 L C 0.982 177.758 176.870 -0.156 0.000 1.032 157 L CA -1.053 53.707 54.840 -0.134 0.000 0.805 157 L CB 0.790 42.781 42.059 -0.112 0.000 1.253 157 L HN 0.075 nan 8.230 nan 0.000 0.452 158 K N 1.124 121.367 120.400 -0.262 0.000 2.249 158 K HA 0.437 4.747 4.320 -0.017 0.000 0.280 158 K C -0.854 175.667 176.600 -0.131 0.000 1.033 158 K CA -0.302 55.753 56.287 -0.386 0.000 0.946 158 K CB 1.703 33.532 32.500 -1.118 0.000 1.005 158 K HN 0.207 nan 8.250 nan 0.000 0.469 159 V N 0.944 120.894 119.914 0.061 0.000 2.715 159 V HA 0.808 4.918 4.120 -0.017 0.000 0.310 159 V C 0.431 176.718 176.094 0.322 0.000 1.054 159 V CA -0.666 61.742 62.300 0.179 0.000 0.928 159 V CB 1.955 33.822 31.823 0.073 0.000 1.007 159 V HN 0.963 nan 8.190 nan 0.000 0.437 160 G N 2.827 111.763 108.800 0.226 0.000 2.523 160 G HA2 0.529 4.479 3.960 -0.017 0.000 0.291 160 G HA3 0.529 4.479 3.960 -0.017 0.000 0.291 160 G C -1.619 173.292 174.900 0.018 0.000 1.450 160 G CA -1.057 44.098 45.100 0.092 0.000 0.790 160 G HN 0.552 nan 8.290 nan 0.000 0.496 161 R N -0.824 119.667 120.500 -0.014 0.000 2.459 161 R HA 0.629 4.959 4.340 -0.017 0.000 0.281 161 R C -0.681 175.602 176.300 -0.028 0.000 1.050 161 R CA -0.613 55.479 56.100 -0.014 0.000 1.055 161 R CB 1.687 31.981 30.300 -0.010 0.000 1.045 161 R HN 0.384 nan 8.270 nan 0.000 0.495 162 L N 0.301 121.511 121.223 -0.023 0.000 2.334 162 L HA 0.484 4.813 4.340 -0.017 0.000 0.276 162 L C -0.707 176.158 176.870 -0.008 0.000 1.014 162 L CA 0.032 54.858 54.840 -0.024 0.000 0.815 162 L CB 2.169 44.202 42.059 -0.043 0.000 1.268 162 L HN 0.529 nan 8.230 nan 0.000 0.428 163 S N 1.901 117.630 115.700 0.049 0.000 2.500 163 S HA 0.801 5.261 4.470 -0.017 0.000 0.301 163 S C -0.749 173.899 174.600 0.080 0.000 1.092 163 S CA -0.351 57.926 58.200 0.128 0.000 1.030 163 S CB 1.135 64.525 63.200 0.317 0.000 1.031 163 S HN 0.792 nan 8.310 nan 0.000 0.483 164 T N 2.760 117.208 114.554 -0.176 0.000 2.863 164 T HA 0.818 5.158 4.350 -0.017 0.000 0.285 164 T C -0.164 174.166 174.700 -0.616 0.000 1.009 164 T CA -0.565 61.338 62.100 -0.329 0.000 0.989 164 T CB 1.565 70.148 68.868 -0.476 0.000 1.004 164 T HN 0.872 nan 8.240 nan 0.000 0.455 165 G N 0.623 109.192 108.800 -0.385 0.000 2.732 165 G HA2 0.402 4.352 3.960 -0.017 0.000 0.296 165 G HA3 0.402 4.352 3.960 -0.017 0.000 0.296 165 G C -0.273 174.614 174.900 -0.021 0.000 1.448 165 G CA -0.636 44.276 45.100 -0.312 0.000 0.911 165 G HN 0.578 nan 8.290 nan 0.000 0.528 166 D N 0.192 120.604 120.400 0.020 0.000 2.378 166 D HA 0.044 4.673 4.640 -0.017 0.000 0.227 166 D C 0.705 177.035 176.300 0.050 0.000 1.012 166 D CA 0.865 54.886 54.000 0.035 0.000 0.905 166 D CB 0.444 41.259 40.800 0.026 0.000 0.895 166 D HN 0.171 nan 8.370 nan 0.000 0.532 167 S N 0.214 115.963 115.700 0.083 0.000 2.501 167 S HA 0.280 4.739 4.470 -0.017 0.000 0.301 167 S C 0.826 175.481 174.600 0.091 0.000 1.096 167 S CA -0.606 57.646 58.200 0.086 0.000 1.063 167 S CB 2.587 65.846 63.200 0.099 0.000 1.042 167 S HN 0.056 nan 8.310 nan 0.000 0.494 168 M N 1.747 121.386 119.600 0.066 0.000 2.435 168 M HA 0.004 4.474 4.480 -0.017 0.000 0.265 168 M C 0.462 176.804 176.300 0.070 0.000 1.104 168 M CA 0.926 56.256 55.300 0.050 0.000 1.140 168 M CB -0.054 32.567 32.600 0.036 0.000 1.372 168 M HN 0.820 nan 8.290 nan 0.000 0.456 169 D N 0.695 121.146 120.400 0.084 0.000 2.315 169 D HA 0.155 4.785 4.640 -0.017 0.000 0.275 169 D C -0.132 176.214 176.300 0.077 0.000 1.218 169 D CA -0.227 53.825 54.000 0.086 0.000 1.040 169 D CB 0.391 41.236 40.800 0.076 0.000 1.123 169 D HN 0.298 nan 8.370 nan 0.000 0.541 170 M N 0.256 119.897 119.600 0.069 0.000 2.284 170 M HA 0.237 4.706 4.480 -0.017 0.000 0.229 170 M C -1.228 175.107 176.300 0.060 0.000 0.984 170 M CA -0.372 54.963 55.300 0.058 0.000 1.016 170 M CB 1.263 33.894 32.600 0.051 0.000 2.379 170 M HN 0.596 nan 8.290 nan 0.000 0.459 171 S N 4.417 120.159 115.700 0.070 0.000 2.608 171 S HA 0.508 4.967 4.470 -0.017 0.000 0.261 171 S C -1.855 172.797 174.600 0.086 0.000 1.314 171 S CA -0.698 57.549 58.200 0.078 0.000 0.992 171 S CB 0.294 63.546 63.200 0.086 0.000 0.935 171 S HN 0.668 nan 8.310 nan 0.000 0.564 172 P HA -0.105 nan 4.420 nan 0.000 0.220 172 P C 0.829 178.168 177.300 0.064 0.000 1.148 172 P CA 1.415 64.557 63.100 0.070 0.000 0.803 172 P CB -0.183 31.561 31.700 0.072 0.000 0.782 173 H N 0.081 119.155 119.070 0.008 0.000 2.389 173 H HA -0.068 4.477 4.556 -0.017 0.000 0.299 173 H C 1.785 177.122 175.328 0.014 0.000 1.081 173 H CA 1.777 57.834 56.048 0.014 0.000 1.345 173 H CB -0.362 29.416 29.762 0.026 0.000 1.393 173 H HN 0.072 nan 8.280 nan 0.000 0.520 174 D N 0.015 120.493 120.400 0.131 0.000 2.117 174 D HA -0.143 4.487 4.640 -0.017 0.000 0.198 174 D C 2.059 178.307 176.300 -0.086 0.000 0.982 174 D CA 0.895 54.913 54.000 0.029 0.000 0.828 174 D CB -0.220 40.575 40.800 -0.009 0.000 0.967 174 D HN 0.531 nan 8.370 nan 0.000 0.464 175 E N 0.877 121.047 120.200 -0.049 0.000 2.070 175 E HA -0.255 4.085 4.350 -0.017 0.000 0.197 175 E C 1.915 178.449 176.600 -0.110 0.000 1.004 175 E CA 1.624 57.979 56.400 -0.075 0.000 0.805 175 E CB 0.091 29.771 29.700 -0.033 0.000 0.744 175 E HN 0.410 nan 8.360 nan 0.000 0.451 176 E N -0.011 120.136 120.200 -0.089 0.000 2.077 176 E HA -0.141 4.198 4.350 -0.017 0.000 0.193 176 E C 2.120 178.672 176.600 -0.081 0.000 0.989 176 E CA 1.693 58.032 56.400 -0.100 0.000 0.800 176 E CB -0.251 29.375 29.700 -0.125 0.000 0.746 176 E HN 0.008 nan 8.360 nan 0.000 0.452 177 S N 0.697 116.371 115.700 -0.045 0.000 2.371 177 S HA 0.006 4.466 4.470 -0.017 0.000 0.224 177 S C 1.971 176.567 174.600 -0.006 0.000 1.029 177 S CA 1.006 59.209 58.200 0.005 0.000 0.978 177 S CB -0.291 62.962 63.200 0.089 0.000 0.833 177 S HN 0.237 nan 8.310 nan 0.000 0.466 178 I N 1.607 122.140 120.570 -0.061 0.000 2.423 178 I HA -0.182 3.978 4.170 -0.017 0.000 0.254 178 I C 2.213 178.239 176.117 -0.150 0.000 1.151 178 I CA 1.034 62.281 61.300 -0.089 0.000 1.421 178 I CB -0.629 37.272 38.000 -0.166 0.000 1.079 178 I HN 0.290 nan 8.210 nan 0.000 0.431 179 T N 0.451 114.900 114.554 -0.175 0.000 2.896 179 T HA 0.013 4.352 4.350 -0.017 0.000 0.263 179 T C 1.953 176.588 174.700 -0.109 0.000 1.050 179 T CA 1.187 63.178 62.100 -0.183 0.000 1.140 179 T CB -0.075 68.689 68.868 -0.172 0.000 0.877 179 T HN 0.456 nan 8.240 nan 0.000 0.457 180 A N 1.690 124.467 122.820 -0.071 0.000 2.167 180 A HA 0.023 4.332 4.320 -0.017 0.000 0.214 180 A C 1.958 179.526 177.584 -0.026 0.000 1.151 180 A CA 0.829 52.841 52.037 -0.042 0.000 0.735 180 A CB -0.262 18.722 19.000 -0.026 0.000 0.802 180 A HN 0.319 nan 8.150 nan 0.000 0.467 181 N N -0.607 118.079 118.700 -0.024 0.000 2.392 181 N HA 0.042 4.772 4.740 -0.017 0.000 0.177 181 N C -0.009 175.485 175.510 -0.026 0.000 1.066 181 N CA 0.902 53.948 53.050 -0.007 0.000 0.895 181 N CB 0.059 38.560 38.487 0.023 0.000 0.988 181 N HN 0.460 nan 8.380 nan 0.000 0.457 182 D N -0.852 119.514 120.400 -0.058 0.000 2.870 182 D HA -0.178 4.452 4.640 -0.017 0.000 0.228 182 D C -0.457 175.807 176.300 -0.060 0.000 1.147 182 D CA 0.684 54.642 54.000 -0.070 0.000 0.757 182 D CB -1.140 39.634 40.800 -0.043 0.000 1.091 182 D HN 0.366 nan 8.370 nan 0.000 0.429 183 A N -0.743 122.045 122.820 -0.054 0.000 2.511 183 A HA 0.442 4.752 4.320 -0.017 0.000 0.242 183 A C 1.535 179.141 177.584 0.037 0.000 1.069 183 A CA 0.905 52.944 52.037 0.003 0.000 0.763 183 A CB 0.590 19.634 19.000 0.074 0.000 1.001 183 A HN 0.303 nan 8.150 nan 0.000 0.498 184 T N 1.103 115.665 114.554 0.013 0.000 3.034 184 T HA 0.181 4.521 4.350 -0.017 0.000 0.248 184 T C 0.658 175.329 174.700 -0.049 0.000 1.040 184 T CA 0.919 63.006 62.100 -0.022 0.000 1.107 184 T CB 0.065 68.804 68.868 -0.215 0.000 0.932 184 T HN 0.584 nan 8.240 nan 0.000 0.474 185 V N 1.412 121.260 119.914 -0.110 0.000 2.919 185 V HA 0.722 4.832 4.120 -0.017 0.000 0.316 185 V C -1.415 174.660 176.094 -0.032 0.000 1.077 185 V CA -1.004 61.206 62.300 -0.150 0.000 0.977 185 V CB 2.003 33.697 31.823 -0.214 0.000 1.039 185 V HN 0.179 nan 8.190 nan 0.000 0.441 186 K N 4.202 124.551 120.400 -0.084 0.000 2.507 186 K HA 0.562 4.872 4.320 -0.017 0.000 0.251 186 K C -1.690 174.894 176.600 -0.027 0.000 0.943 186 K CA -0.543 55.739 56.287 -0.008 0.000 0.794 186 K CB 1.667 34.127 32.500 -0.066 0.000 1.188 186 K HN 0.977 nan 8.250 nan 0.000 0.428 187 D N 3.441 123.849 120.400 0.014 0.000 2.752 187 D HA 0.196 4.825 4.640 -0.017 0.000 0.313 187 D C 0.032 176.324 176.300 -0.013 0.000 1.225 187 D CA -0.600 53.388 54.000 -0.019 0.000 0.976 187 D CB 0.939 41.712 40.800 -0.045 0.000 1.443 187 D HN 0.556 nan 8.370 nan 0.000 0.515 188 M N -0.619 118.963 119.600 -0.030 0.000 2.346 188 M HA 0.257 4.727 4.480 -0.017 0.000 0.280 188 M C 0.022 176.301 176.300 -0.036 0.000 1.075 188 M CA 0.240 55.525 55.300 -0.026 0.000 0.989 188 M CB 0.685 33.281 32.600 -0.007 0.000 1.447 188 M HN 0.342 nan 8.290 nan 0.000 0.511 189 E N -0.708 119.455 120.200 -0.061 0.000 2.614 189 E HA 0.170 4.510 4.350 -0.017 0.000 0.201 189 E C 1.797 178.342 176.600 -0.092 0.000 0.889 189 E CA 0.466 56.834 56.400 -0.054 0.000 1.564 189 E CB -0.213 29.468 29.700 -0.032 0.000 1.623 189 E HN 0.323 nan 8.360 nan 0.000 0.898 190 G N 1.826 110.562 108.800 -0.107 0.000 2.624 190 G HA2 -0.400 3.550 3.960 -0.017 0.000 0.221 190 G HA3 -0.400 3.550 3.960 -0.017 0.000 0.221 190 G C 1.665 176.460 174.900 -0.175 0.000 1.169 190 G CA 1.761 46.792 45.100 -0.114 0.000 0.771 190 G HN 0.375 nan 8.290 nan 0.000 0.598 191 A N 0.877 123.478 122.820 -0.366 0.000 1.940 191 A HA 0.216 4.526 4.320 -0.017 0.000 0.219 191 A C 2.841 180.222 177.584 -0.338 0.000 1.176 191 A CA 2.526 54.212 52.037 -0.585 0.000 0.631 191 A CB -0.765 17.361 19.000 -1.457 0.000 0.814 191 A HN 1.028 nan 8.150 nan 0.000 0.446 192 A N -0.545 122.173 122.820 -0.170 0.000 1.898 192 A HA 0.042 4.352 4.320 -0.017 0.000 0.216 192 A C 2.230 179.909 177.584 0.159 0.000 1.181 192 A CA 1.713 53.853 52.037 0.171 0.000 0.620 192 A CB -0.917 18.193 19.000 0.184 0.000 0.819 192 A HN 0.402 nan 8.150 nan 0.000 0.442 193 V N 0.082 120.030 119.914 0.058 0.000 2.261 193 V HA -0.269 3.840 4.120 -0.017 0.000 0.246 193 V C 3.056 179.200 176.094 0.084 0.000 1.047 193 V CA 2.001 64.334 62.300 0.055 0.000 1.015 193 V CB -1.480 30.346 31.823 0.006 0.000 0.642 193 V HN 0.597 nan 8.190 nan 0.000 0.446 194 A N -0.884 121.973 122.820 0.061 0.000 1.986 194 A HA -0.305 4.005 4.320 -0.017 0.000 0.220 194 A C 2.160 179.834 177.584 0.149 0.000 1.171 194 A CA 2.364 54.447 52.037 0.077 0.000 0.640 194 A CB -0.800 18.224 19.000 0.040 0.000 0.811 194 A HN 0.697 nan 8.150 nan 0.000 0.451 195 Y N 0.583 120.921 120.300 0.063 0.000 2.133 195 Y HA -0.158 4.381 4.550 -0.018 0.000 0.287 195 Y C 2.353 178.323 175.900 0.117 0.000 1.134 195 Y CA 1.858 60.019 58.100 0.101 0.000 1.133 195 Y CB -0.604 37.941 38.460 0.142 0.000 0.987 195 Y HN 0.060 nan 8.280 nan 0.000 0.502 196 V N 0.828 120.774 119.914 0.054 0.000 2.233 196 V HA -0.338 3.771 4.120 -0.017 0.000 0.247 196 V C 2.749 178.906 176.094 0.104 0.000 1.050 196 V CA 2.150 64.461 62.300 0.020 0.000 1.010 196 V CB -1.781 30.159 31.823 0.195 0.000 0.637 196 V HN 0.554 nan 8.190 nan 0.000 0.444 197 A N -0.112 122.777 122.820 0.114 0.000 2.032 197 A HA -0.337 3.973 4.320 -0.017 0.000 0.221 197 A C 1.991 179.632 177.584 0.094 0.000 1.165 197 A CA 2.316 54.424 52.037 0.119 0.000 0.645 197 A CB -0.762 18.272 19.000 0.057 0.000 0.807 197 A HN 0.662 nan 8.150 nan 0.000 0.453 198 D N -0.331 120.089 120.400 0.033 0.000 2.224 198 D HA -0.102 4.528 4.640 -0.017 0.000 0.205 198 D C 1.704 177.965 176.300 -0.064 0.000 0.965 198 D CA 1.269 55.274 54.000 0.008 0.000 0.852 198 D CB -0.222 40.595 40.800 0.028 0.000 0.947 198 D HN 0.587 nan 8.370 nan 0.000 0.494 199 I N -2.163 118.302 120.570 -0.174 0.000 2.353 199 I HA -0.001 4.159 4.170 -0.017 0.000 0.248 199 I C 1.069 176.973 176.117 -0.355 0.000 1.119 199 I CA 1.216 62.326 61.300 -0.317 0.000 1.417 199 I CB -0.542 37.158 38.000 -0.499 0.000 1.078 199 I HN -0.166 nan 8.210 nan 0.000 0.421 200 F N 1.397 121.314 119.950 -0.055 0.000 2.731 200 F HA 0.295 4.812 4.527 -0.017 0.000 0.304 200 F C 0.784 176.564 175.800 -0.034 0.000 1.133 200 F CA -0.366 57.608 58.000 -0.042 0.000 1.380 200 F CB -0.543 38.424 39.000 -0.056 0.000 1.079 200 F HN -0.089 nan 8.300 nan 0.000 0.550 201 K N 0.598 121.040 120.400 0.070 0.000 3.213 201 K HA -0.198 4.112 4.320 -0.017 0.000 0.266 201 K C -0.338 176.300 176.600 0.064 0.000 0.911 201 K CA 0.383 56.705 56.287 0.059 0.000 0.684 201 K CB -1.352 31.172 32.500 0.040 0.000 1.402 201 K HN 0.210 nan 8.250 nan 0.000 0.465 202 V N -0.283 119.669 119.914 0.065 0.000 2.472 202 V HA 0.539 4.649 4.120 -0.017 0.000 0.290 202 V C -2.111 173.961 176.094 -0.038 0.000 1.037 202 V CA -2.476 59.825 62.300 0.001 0.000 0.908 202 V CB 1.359 33.175 31.823 -0.011 0.000 0.985 202 V HN 0.117 nan 8.190 nan 0.000 0.454 203 P HA 0.131 nan 4.420 nan 0.000 0.261 203 P C -0.691 176.512 177.300 -0.160 0.000 1.173 203 P CA 0.758 63.673 63.100 -0.309 0.000 0.760 203 P CB 0.260 31.494 31.700 -0.777 0.000 0.783 204 T N 3.878 118.433 114.554 0.001 0.000 2.916 204 T HA 0.683 5.022 4.350 -0.017 0.000 0.298 204 T C -0.969 173.775 174.700 0.074 0.000 1.031 204 T CA -0.552 61.557 62.100 0.014 0.000 0.993 204 T CB 0.385 69.272 68.868 0.032 0.000 1.045 204 T HN 0.107 nan 8.240 nan 0.000 0.454 205 I N 4.216 124.796 120.570 0.016 0.000 2.647 205 I HA 0.509 4.669 4.170 -0.017 0.000 0.295 205 I C -1.415 174.711 176.117 0.015 0.000 1.078 205 I CA -1.101 60.223 61.300 0.041 0.000 1.048 205 I CB 2.163 40.187 38.000 0.039 0.000 1.239 205 I HN 0.377 nan 8.210 nan 0.000 0.421 206 L N 6.780 128.022 121.223 0.032 0.000 2.349 206 L HA 0.567 4.897 4.340 -0.017 0.000 0.278 206 L C -0.573 176.324 176.870 0.044 0.000 0.996 206 L CA -0.090 54.766 54.840 0.027 0.000 0.825 206 L CB 1.527 43.593 42.059 0.012 0.000 1.243 206 L HN 0.371 nan 8.230 nan 0.000 0.412 207 I N 4.079 124.681 120.570 0.054 0.000 2.418 207 I HA 0.466 4.626 4.170 -0.017 0.000 0.287 207 I C -0.527 175.624 176.117 0.056 0.000 1.008 207 I CA -0.752 60.587 61.300 0.065 0.000 1.104 207 I CB 1.482 39.530 38.000 0.079 0.000 1.264 207 I HN 0.414 nan 8.210 nan 0.000 0.438 208 K N 4.801 125.241 120.400 0.066 0.000 2.345 208 K HA 0.529 4.839 4.320 -0.017 0.000 0.255 208 K C -0.302 176.337 176.600 0.066 0.000 0.934 208 K CA -0.586 55.729 56.287 0.047 0.000 0.801 208 K CB 2.347 34.860 32.500 0.022 0.000 1.137 208 K HN 0.763 nan 8.250 nan 0.000 0.424 209 G N 1.349 110.166 108.800 0.029 0.000 2.329 209 G HA2 0.350 4.300 3.960 -0.017 0.000 0.309 209 G HA3 0.350 4.300 3.960 -0.017 0.000 0.309 209 G C -0.259 174.646 174.900 0.008 0.000 1.110 209 G CA -0.502 44.614 45.100 0.026 0.000 0.923 209 G HN 0.257 nan 8.290 nan 0.000 0.430 210 V N 3.138 123.074 119.914 0.037 0.000 2.421 210 V HA 0.144 4.253 4.120 -0.017 0.000 0.271 210 V C 1.516 177.593 176.094 -0.028 0.000 1.031 210 V CA 0.806 63.105 62.300 -0.002 0.000 1.032 210 V CB 0.460 32.308 31.823 0.042 0.000 1.009 210 V HN 0.955 nan 8.190 nan 0.000 0.477 211 T N -0.279 114.234 114.554 -0.068 0.000 2.971 211 T HA 0.184 4.523 4.350 -0.017 0.000 0.252 211 T C 0.182 174.829 174.700 -0.087 0.000 1.022 211 T CA 0.185 62.239 62.100 -0.076 0.000 0.980 211 T CB 0.263 69.067 68.868 -0.106 0.000 1.044 211 T HN 0.603 nan 8.240 nan 0.000 0.501 212 D N 0.009 120.342 120.400 -0.112 0.000 2.964 212 D HA 0.383 5.013 4.640 -0.017 0.000 0.234 212 D C -1.222 175.015 176.300 -0.105 0.000 1.223 212 D CA -0.669 53.275 54.000 -0.093 0.000 0.889 212 D CB 1.417 42.114 40.800 -0.172 0.000 1.609 212 D HN 0.193 nan 8.370 nan 0.000 0.523 213 I N 5.200 125.737 120.570 -0.055 0.000 2.281 213 I HA 0.071 4.231 4.170 -0.017 0.000 0.293 213 I C 1.383 177.446 176.117 -0.091 0.000 1.085 213 I CA -0.508 60.743 61.300 -0.081 0.000 1.257 213 I CB 1.334 39.322 38.000 -0.019 0.000 1.430 213 I HN 0.434 nan 8.210 nan 0.000 0.489 214 V N 5.433 125.205 119.914 -0.237 0.000 2.287 214 V HA -0.273 3.837 4.120 -0.017 0.000 0.248 214 V C 1.964 178.045 176.094 -0.022 0.000 1.053 214 V CA 2.196 64.373 62.300 -0.205 0.000 1.027 214 V CB -0.621 30.872 31.823 -0.550 0.000 0.646 214 V HN 0.885 nan 8.190 nan 0.000 0.447 215 D N 0.047 120.480 120.400 0.054 0.000 2.352 215 D HA 0.093 4.723 4.640 -0.017 0.000 0.232 215 D C 1.021 177.368 176.300 0.078 0.000 1.055 215 D CA 0.873 54.962 54.000 0.149 0.000 0.891 215 D CB -0.219 40.739 40.800 0.262 0.000 0.897 215 D HN 0.401 nan 8.370 nan 0.000 0.529 216 G N 0.198 109.025 108.800 0.045 0.000 2.882 216 G HA2 0.064 4.014 3.960 -0.017 0.000 0.164 216 G HA3 0.064 4.014 3.960 -0.017 0.000 0.164 216 G C 0.749 175.668 174.900 0.032 0.000 1.429 216 G CA -0.534 44.588 45.100 0.036 0.000 1.059 216 G HN 0.071 nan 8.290 nan 0.000 0.581 217 N N -0.042 118.673 118.700 0.025 0.000 2.236 217 N HA 0.033 4.763 4.740 -0.017 0.000 0.196 217 N C 0.560 176.075 175.510 0.008 0.000 1.114 217 N CA -0.160 52.898 53.050 0.014 0.000 0.859 217 N CB 0.531 39.022 38.487 0.007 0.000 0.982 217 N HN 0.581 nan 8.380 nan 0.000 0.493 218 R N 1.074 121.596 120.500 0.035 0.000 2.974 218 R HA -0.144 4.186 4.340 -0.017 0.000 0.258 218 R C -2.071 174.224 176.300 -0.007 0.000 0.892 218 R CA -0.308 55.824 56.100 0.053 0.000 0.664 218 R CB -1.015 29.282 30.300 -0.004 0.000 1.478 218 R HN 0.074 nan 8.270 nan 0.000 0.498 219 P HA -0.221 nan 4.420 nan 0.000 0.266 219 P C 0.895 178.182 177.300 -0.023 0.000 1.612 219 P CA 1.705 64.814 63.100 0.014 0.000 1.288 219 P CB 0.207 31.934 31.700 0.046 0.000 0.789 220 T N -3.753 110.798 114.554 -0.003 0.000 2.983 220 T HA 0.145 4.485 4.350 -0.017 0.000 0.225 220 T C 1.055 175.752 174.700 -0.005 0.000 0.929 220 T CA 0.348 62.435 62.100 -0.023 0.000 1.413 220 T CB -0.924 67.939 68.868 -0.009 0.000 2.852 220 T HN 0.325 nan 8.240 nan 0.000 0.430 221 S N 0.588 116.295 115.700 0.013 0.000 2.685 221 S HA 0.236 4.695 4.470 -0.017 0.000 0.240 221 S C 0.561 175.197 174.600 0.060 0.000 0.967 221 S CA -0.515 57.709 58.200 0.038 0.000 1.009 221 S CB -0.411 62.803 63.200 0.022 0.000 0.776 221 S HN 0.455 nan 8.310 nan 0.000 0.467 222 E N 2.652 122.894 120.200 0.070 0.000 2.275 222 E HA 0.119 4.458 4.350 -0.017 0.000 0.239 222 E C 1.738 178.395 176.600 0.096 0.000 0.897 222 E CA 0.316 56.756 56.400 0.065 0.000 1.044 222 E CB -0.952 28.777 29.700 0.048 0.000 1.416 222 E HN 0.528 nan 8.360 nan 0.000 0.513 223 E N 0.187 120.458 120.200 0.118 0.000 2.169 223 E HA -0.201 4.139 4.350 -0.017 0.000 0.202 223 E C 1.829 178.503 176.600 0.122 0.000 1.016 223 E CA 1.155 57.626 56.400 0.117 0.000 0.817 223 E CB -0.237 29.554 29.700 0.153 0.000 0.736 223 E HN 0.086 nan 8.360 nan 0.000 0.462 224 F N -0.456 119.484 119.950 -0.016 0.000 2.416 224 F HA -0.012 4.505 4.527 -0.017 0.000 0.296 224 F C 1.933 177.726 175.800 -0.011 0.000 1.099 224 F CA 0.567 58.558 58.000 -0.015 0.000 1.427 224 F CB 0.157 39.150 39.000 -0.012 0.000 1.079 224 F HN 0.049 nan 8.300 nan 0.000 0.536 225 L N -1.128 120.182 121.223 0.146 0.000 2.675 225 L HA 0.120 4.450 4.340 -0.017 0.000 0.178 225 L C 2.155 179.047 176.870 0.037 0.000 1.135 225 L CA 0.942 55.827 54.840 0.074 0.000 0.855 225 L CB -0.803 41.300 42.059 0.072 0.000 1.235 225 L HN -0.091 nan 8.230 nan 0.000 0.499 226 E N 1.155 121.378 120.200 0.038 0.000 2.001 226 E HA -0.255 4.085 4.350 -0.017 0.000 0.195 226 E C 1.674 178.278 176.600 0.008 0.000 1.002 226 E CA 1.888 58.299 56.400 0.019 0.000 0.819 226 E CB -0.208 29.504 29.700 0.020 0.000 0.769 226 E HN 0.485 nan 8.360 nan 0.000 0.454 227 N N 0.899 119.605 118.700 0.010 0.000 2.187 227 N HA -0.232 4.497 4.740 -0.017 0.000 0.194 227 N C 1.551 177.049 175.510 -0.021 0.000 1.002 227 N CA 1.054 54.101 53.050 -0.005 0.000 0.882 227 N CB -0.420 38.065 38.487 -0.003 0.000 1.003 227 N HN 0.118 nan 8.380 nan 0.000 0.443 228 L N -0.846 120.361 121.223 -0.027 0.000 2.633 228 L HA 0.099 4.428 4.340 -0.017 0.000 0.235 228 L C 1.449 178.300 176.870 -0.031 0.000 1.163 228 L CA 0.765 55.581 54.840 -0.041 0.000 0.859 228 L CB -0.467 41.563 42.059 -0.048 0.000 0.973 228 L HN 0.190 nan 8.230 nan 0.000 0.451 229 A N -1.563 121.244 122.820 -0.022 0.000 1.988 229 A HA 0.437 4.746 4.320 -0.017 0.000 0.201 229 A C 2.286 179.856 177.584 -0.022 0.000 1.410 229 A CA 0.532 52.556 52.037 -0.021 0.000 0.832 229 A CB -0.769 18.223 19.000 -0.013 0.000 0.981 229 A HN 0.345 nan 8.150 nan 0.000 0.492 230 A N -0.044 122.766 122.820 -0.017 0.000 1.902 230 A HA -0.001 4.309 4.320 -0.017 0.000 0.217 230 A C 2.123 179.695 177.584 -0.020 0.000 1.181 230 A CA 2.137 54.165 52.037 -0.016 0.000 0.623 230 A CB -0.832 18.163 19.000 -0.009 0.000 0.818 230 A HN 0.444 nan 8.150 nan 0.000 0.443 231 V N -1.478 118.423 119.914 -0.022 0.000 2.379 231 V HA -0.136 3.974 4.120 -0.017 0.000 0.243 231 V C 2.601 178.676 176.094 -0.031 0.000 1.035 231 V CA 2.116 64.402 62.300 -0.024 0.000 1.035 231 V CB -1.155 30.654 31.823 -0.024 0.000 0.673 231 V HN 0.579 nan 8.190 nan 0.000 0.457 232 T N -0.088 114.445 114.554 -0.036 0.000 2.869 232 T HA -0.195 4.145 4.350 -0.017 0.000 0.270 232 T C 1.766 176.437 174.700 -0.048 0.000 1.082 232 T CA 1.702 63.775 62.100 -0.044 0.000 1.123 232 T CB -0.182 68.658 68.868 -0.047 0.000 0.856 232 T HN 0.552 nan 8.240 nan 0.000 0.499 233 A N 0.880 123.676 122.820 -0.041 0.000 1.861 233 A HA 0.124 4.434 4.320 -0.017 0.000 0.212 233 A C 2.152 179.712 177.584 -0.041 0.000 1.199 233 A CA 1.760 53.772 52.037 -0.042 0.000 0.613 233 A CB -0.592 18.388 19.000 -0.033 0.000 0.846 233 A HN 0.448 nan 8.150 nan 0.000 0.446 234 K N -0.278 120.102 120.400 -0.034 0.000 2.103 234 K HA -0.124 4.185 4.320 -0.017 0.000 0.207 234 K C 1.689 178.268 176.600 -0.035 0.000 1.048 234 K CA 1.475 57.743 56.287 -0.032 0.000 0.930 234 K CB -0.565 31.919 32.500 -0.026 0.000 0.716 234 K HN 0.304 nan 8.250 nan 0.000 0.444 235 L N 1.146 122.348 121.223 -0.036 0.000 1.994 235 L HA -0.158 4.172 4.340 -0.017 0.000 0.208 235 L C 1.889 178.727 176.870 -0.053 0.000 1.071 235 L CA 2.464 57.283 54.840 -0.035 0.000 0.745 235 L CB -1.015 41.023 42.059 -0.034 0.000 0.892 235 L HN 0.461 nan 8.230 nan 0.000 0.431 236 D N -0.638 119.719 120.400 -0.070 0.000 2.108 236 D HA -0.324 4.306 4.640 -0.017 0.000 0.190 236 D C 2.083 178.331 176.300 -0.086 0.000 0.995 236 D CA 1.949 55.891 54.000 -0.097 0.000 0.834 236 D CB -0.405 40.336 40.800 -0.099 0.000 0.967 236 D HN 0.543 nan 8.370 nan 0.000 0.446 237 E N -0.330 119.831 120.200 -0.065 0.000 2.136 237 E HA -0.254 4.086 4.350 -0.017 0.000 0.202 237 E C 1.961 178.533 176.600 -0.047 0.000 1.019 237 E CA 1.761 58.130 56.400 -0.052 0.000 0.819 237 E CB -0.196 29.481 29.700 -0.038 0.000 0.739 237 E HN 0.318 nan 8.360 nan 0.000 0.458 238 S N 0.615 116.290 115.700 -0.043 0.000 2.355 238 S HA -0.083 4.377 4.470 -0.017 0.000 0.222 238 S C 2.059 176.645 174.600 -0.023 0.000 1.031 238 S CA 1.030 59.211 58.200 -0.032 0.000 0.993 238 S CB -0.243 62.941 63.200 -0.028 0.000 0.859 238 S HN 0.262 nan 8.310 nan 0.000 0.453 239 L N 1.258 122.460 121.223 -0.035 0.000 2.042 239 L HA -0.150 4.180 4.340 -0.017 0.000 0.210 239 L C 2.716 179.555 176.870 -0.050 0.000 1.076 239 L CA 1.240 56.068 54.840 -0.020 0.000 0.749 239 L CB -1.352 40.652 42.059 -0.091 0.000 0.893 239 L HN 0.306 nan 8.230 nan 0.000 0.432 240 T N -0.410 114.078 114.554 -0.110 0.000 2.607 240 T HA -0.200 4.140 4.350 -0.017 0.000 0.267 240 T C 1.883 176.538 174.700 -0.075 0.000 1.049 240 T CA 1.249 63.255 62.100 -0.156 0.000 1.162 240 T CB -0.154 68.631 68.868 -0.139 0.000 0.863 240 T HN 0.169 nan 8.240 nan 0.000 0.424 241 K N 0.933 121.324 120.400 -0.016 0.000 2.281 241 K HA 0.009 4.318 4.320 -0.017 0.000 0.203 241 K C 2.254 178.909 176.600 0.093 0.000 1.046 241 K CA 0.571 56.883 56.287 0.042 0.000 0.938 241 K CB -0.758 31.756 32.500 0.023 0.000 0.737 241 K HN 0.303 nan 8.250 nan 0.000 0.458 242 V N 1.329 121.290 119.914 0.077 0.000 2.407 242 V HA -0.149 3.960 4.120 -0.017 0.000 0.245 242 V C 2.307 178.523 176.094 0.204 0.000 1.041 242 V CA 1.148 63.530 62.300 0.137 0.000 1.040 242 V CB -0.323 31.570 31.823 0.118 0.000 0.671 242 V HN 0.158 nan 8.190 nan 0.000 0.455 243 I N 0.548 121.198 120.570 0.133 0.000 2.226 243 I HA -0.248 3.912 4.170 -0.017 0.000 0.245 243 I C 2.395 178.620 176.117 0.180 0.000 1.100 243 I CA 2.005 63.379 61.300 0.123 0.000 1.374 243 I CB -0.435 37.520 38.000 -0.076 0.000 1.057 243 I HN 0.364 nan 8.210 nan 0.000 0.413 244 D N 0.761 121.264 120.400 0.170 0.000 2.149 244 D HA -0.268 4.362 4.640 -0.017 0.000 0.198 244 D C 1.979 178.423 176.300 0.239 0.000 0.990 244 D CA 1.351 55.524 54.000 0.289 0.000 0.839 244 D CB -0.125 40.811 40.800 0.227 0.000 0.948 244 D HN 0.312 nan 8.370 nan 0.000 0.460 245 F N 0.396 120.402 119.950 0.093 0.000 2.206 245 F HA 0.053 4.569 4.527 -0.019 0.000 0.298 245 F C 1.987 177.830 175.800 0.072 0.000 1.090 245 F CA 0.979 59.022 58.000 0.071 0.000 1.323 245 F CB -0.147 38.886 39.000 0.055 0.000 1.028 245 F HN -0.044 nan 8.300 nan 0.000 0.492 246 I N -0.556 120.057 120.570 0.071 0.000 2.286 246 I HA -0.195 3.964 4.170 -0.017 0.000 0.245 246 I C 1.447 177.526 176.117 -0.063 0.000 1.104 246 I CA 0.701 61.981 61.300 -0.032 0.000 1.397 246 I CB -0.811 37.249 38.000 0.100 0.000 1.072 246 I HN -0.025 nan 8.210 nan 0.000 0.417 247 S N 0.826 116.547 115.700 0.034 0.000 2.885 247 S HA 0.096 4.555 4.470 -0.017 0.000 0.334 247 S C 1.076 175.653 174.600 -0.039 0.000 1.224 247 S CA 0.960 59.182 58.200 0.037 0.000 1.080 247 S CB -0.336 62.931 63.200 0.112 0.000 0.801 247 S HN 0.742 nan 8.310 nan 0.000 0.510 248 G N 4.290 113.064 108.800 -0.044 0.000 2.232 248 G HA2 -0.204 3.745 3.960 -0.017 0.000 0.226 248 G HA3 -0.204 3.745 3.960 -0.017 0.000 0.226 248 G C 0.112 174.966 174.900 -0.077 0.000 0.996 248 G CA 0.268 45.332 45.100 -0.060 0.000 0.626 248 G HN 0.706 nan 8.290 nan 0.000 0.509 249 K N -0.360 119.977 120.400 -0.105 0.000 2.148 249 K HA 0.680 4.990 4.320 -0.017 0.000 0.239 249 K C 0.120 176.686 176.600 -0.056 0.000 1.018 249 K CA -0.297 55.926 56.287 -0.106 0.000 0.923 249 K CB 1.185 33.571 32.500 -0.189 0.000 1.117 249 K HN 0.192 nan 8.250 nan 0.000 0.477 250 C N 0.850 120.131 119.300 -0.032 0.000 2.401 250 C HA 0.272 4.721 4.460 -0.017 0.000 0.356 250 C C 2.083 177.087 174.990 0.023 0.000 1.192 250 C CA -0.689 58.325 59.018 -0.007 0.000 2.028 250 C CB 0.209 27.953 27.740 0.006 0.000 2.344 250 C HN 0.797 nan 8.230 nan 0.000 0.525 251 L N 1.334 122.570 121.223 0.022 0.000 2.447 251 L HA -0.109 4.220 4.340 -0.017 0.000 0.225 251 L C 2.262 179.288 176.870 0.260 0.000 1.148 251 L CA 1.122 55.996 54.840 0.057 0.000 0.808 251 L CB -0.359 41.662 42.059 -0.063 0.000 0.928 251 L HN 0.831 nan 8.230 nan 0.000 0.448 252 S N -1.350 114.452 115.700 0.170 0.000 2.502 252 S HA -0.028 4.431 4.470 -0.017 0.000 0.215 252 S C 1.300 175.972 174.600 0.120 0.000 1.009 252 S CA -0.067 58.230 58.200 0.162 0.000 0.908 252 S CB 0.126 63.388 63.200 0.103 0.000 0.801 252 S HN 0.363 nan 8.310 nan 0.000 0.505 253 D N 1.453 121.908 120.400 0.091 0.000 2.363 253 D HA 0.133 4.763 4.640 -0.017 0.000 0.220 253 D C 0.668 177.041 176.300 0.121 0.000 0.994 253 D CA 0.272 54.309 54.000 0.062 0.000 0.890 253 D CB 0.119 40.911 40.800 -0.012 0.000 0.906 253 D HN 0.430 nan 8.370 nan 0.000 0.530 254 L N 0.000 121.342 121.223 0.199 0.000 2.949 254 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 254 L CA 0.000 55.050 54.840 0.350 0.000 0.813 254 L CB 0.000 42.279 42.059 0.367 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502