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 3icv_1_A DATA FIRST_RESID 6 DATA SEQUENCE GPKQNcEPDL MPYARPFAVG KRTcSGIVGL PSGSDPAFSQ PKSVLDAGLT DATA SEQUENCE cQGASPSSVS KPILLVPGTG TTGPQSFDSN WIPLSAQLGY TPcWISPPPF DATA SEQUENCE MLNDTQVNTE YMVNAITTLY AGSGNNKLPV LTWSQGGLVA QWGLTFFPSI DATA SEQUENCE RSKVDRLMAF APDYKGTVLA XXXXXXAVSA PSVWQQTTGS ALTTALRNAG DATA SEQUENCE GLTQIVPTTN LYSATDEIVQ PQVSNSPLDS SYLFNGKNVQ AQAVcGPLFV DATA SEQUENCE IDHAGSLTSQ FSYVVGRSAL RSTTGQARSA DYGITDcNPL PAND 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 P HA 0.584 nan 4.420 nan 0.000 0.274 7 P C -0.776 176.523 177.300 -0.003 0.000 1.237 7 P CA -0.087 63.012 63.100 -0.002 0.000 0.793 7 P CB 1.594 33.293 31.700 -0.002 0.000 0.977 8 K N 0.657 121.055 120.400 -0.003 0.000 2.523 8 K HA 0.347 4.667 4.320 0.000 0.000 0.257 8 K C -0.514 176.083 176.600 -0.005 0.000 0.932 8 K CA -0.754 55.531 56.287 -0.004 0.000 0.812 8 K CB 2.752 35.250 32.500 -0.003 0.000 1.326 8 K HN 0.632 nan 8.250 nan 0.000 0.433 9 Q N -0.117 119.680 119.800 -0.006 0.000 2.626 9 Q HA 0.305 4.645 4.340 0.000 0.000 0.300 9 Q C -0.772 175.224 176.000 -0.007 0.000 0.988 9 Q CA -0.984 54.815 55.803 -0.007 0.000 0.761 9 Q CB 1.370 30.104 28.738 -0.008 0.000 1.494 9 Q HN 0.744 nan 8.270 nan 0.000 0.439 10 N N -0.837 117.858 118.700 -0.008 0.000 2.279 10 N HA 0.293 5.033 4.740 0.000 0.000 0.226 10 N C -0.409 175.095 175.510 -0.011 0.000 1.126 10 N CA -0.351 52.694 53.050 -0.009 0.000 0.846 10 N CB 0.505 38.987 38.487 -0.008 0.000 1.050 10 N HN 0.669 nan 8.380 nan 0.000 0.502 11 c N -1.771 116.822 118.600 -0.012 0.000 3.285 11 c HA 0.463 5.033 4.570 0.000 0.000 0.325 11 c C -0.413 173.667 174.090 -0.015 0.000 1.304 11 c CA -1.352 54.968 56.329 -0.014 0.000 1.319 11 c CB 1.379 43.880 42.510 -0.016 0.000 1.640 11 c HN 0.380 nan 8.230 nan 0.000 0.477 12 E N 1.840 122.029 120.200 -0.017 0.000 2.313 12 E HA 0.451 4.801 4.350 0.000 0.000 0.276 12 E C -2.282 174.306 176.600 -0.021 0.000 1.031 12 E CA -1.240 55.149 56.400 -0.018 0.000 0.857 12 E CB 0.808 30.496 29.700 -0.020 0.000 1.040 12 E HN 0.496 nan 8.360 nan 0.000 0.408 13 P HA -0.061 nan 4.420 nan 0.000 0.266 13 P C -0.994 176.287 177.300 -0.032 0.000 1.193 13 P CA 0.154 63.240 63.100 -0.023 0.000 0.770 13 P CB 0.439 32.127 31.700 -0.020 0.000 0.836 14 D N 1.399 121.777 120.400 -0.036 0.000 2.399 14 D HA 0.094 4.734 4.640 0.000 0.000 0.241 14 D C 0.494 176.754 176.300 -0.067 0.000 1.133 14 D CA 0.189 54.160 54.000 -0.048 0.000 0.890 14 D CB 0.349 41.120 40.800 -0.047 0.000 1.201 14 D HN 0.207 nan 8.370 nan 0.000 0.432 15 L N 1.965 123.139 121.223 -0.082 0.000 2.417 15 L HA 0.160 4.500 4.340 0.000 0.000 0.268 15 L C 0.910 177.669 176.870 -0.186 0.000 1.158 15 L CA -0.676 54.087 54.840 -0.129 0.000 0.819 15 L CB 0.458 42.450 42.059 -0.112 0.000 1.112 15 L HN 0.167 nan 8.230 nan 0.000 0.458 16 M N 2.358 121.764 119.600 -0.324 0.000 2.240 16 M HA 0.130 4.610 4.480 0.000 0.000 0.333 16 M C -1.344 174.721 176.300 -0.391 0.000 1.110 16 M CA -1.851 53.216 55.300 -0.388 0.000 1.173 16 M CB 0.038 32.252 32.600 -0.644 0.000 1.458 16 M HN 0.238 nan 8.290 nan 0.000 0.458 17 P HA -0.219 nan 4.420 nan 0.000 0.218 17 P C 1.234 178.509 177.300 -0.041 0.000 1.154 17 P CA 1.860 64.906 63.100 -0.089 0.000 0.872 17 P CB -0.394 31.301 31.700 -0.009 0.000 0.790 18 Y N -1.602 118.729 120.300 0.052 0.000 2.403 18 Y HA 0.108 4.658 4.550 0.000 0.000 0.291 18 Y C 1.983 177.992 175.900 0.182 0.000 1.143 18 Y CA 0.753 58.909 58.100 0.093 0.000 1.257 18 Y CB -1.543 36.960 38.460 0.071 0.000 0.984 18 Y HN -0.112 nan 8.280 nan 0.000 0.550 19 A N 0.555 123.312 122.820 -0.105 0.000 2.229 19 A HA 0.200 4.520 4.320 0.000 0.000 0.211 19 A C 2.114 179.777 177.584 0.132 0.000 1.193 19 A CA -0.094 52.020 52.037 0.129 0.000 0.879 19 A CB -0.241 18.697 19.000 -0.104 0.000 0.911 19 A HN 0.365 nan 8.150 nan 0.000 0.492 20 R N 0.318 120.802 120.500 -0.026 0.000 2.117 20 R HA -0.135 4.205 4.340 0.000 0.000 0.243 20 R C -0.957 175.294 176.300 -0.082 0.000 1.143 20 R CA 1.855 57.925 56.100 -0.050 0.000 0.968 20 R CB -1.397 28.855 30.300 -0.080 0.000 0.863 20 R HN 0.374 nan 8.270 nan 0.000 0.444 21 P HA -0.109 nan 4.420 nan 0.000 0.225 21 P C 0.315 177.331 177.300 -0.473 0.000 1.148 21 P CA 1.123 63.995 63.100 -0.380 0.000 0.779 21 P CB 0.064 31.432 31.700 -0.552 0.000 0.780 22 F N -1.327 118.615 119.950 -0.013 0.000 2.765 22 F HA 0.338 4.866 4.527 0.000 0.000 0.302 22 F C 1.488 177.279 175.800 -0.014 0.000 1.111 22 F CA 0.032 58.031 58.000 -0.001 0.000 1.359 22 F CB -0.199 38.813 39.000 0.020 0.000 1.097 22 F HN -0.143 nan 8.300 nan 0.000 0.577 23 A N -0.062 122.802 122.820 0.074 0.000 2.674 23 A HA 0.462 4.782 4.320 0.000 0.000 0.286 23 A C -0.094 177.477 177.584 -0.022 0.000 0.980 23 A CA -0.223 51.832 52.037 0.031 0.000 1.028 23 A CB -0.649 18.367 19.000 0.026 0.000 1.199 23 A HN -0.059 nan 8.150 nan 0.000 0.499 24 V N 0.542 120.427 119.914 -0.048 0.000 2.617 24 V HA 0.351 4.471 4.120 0.000 0.000 0.304 24 V C 1.683 177.743 176.094 -0.057 0.000 1.040 24 V CA 2.044 64.301 62.300 -0.071 0.000 1.149 24 V CB 0.423 32.184 31.823 -0.105 0.000 0.914 24 V HN 1.453 nan 8.190 nan 0.000 0.487 25 G N 3.804 112.568 108.800 -0.059 0.000 2.213 25 G HA2 -0.183 3.777 3.960 0.000 0.000 0.236 25 G HA3 -0.183 3.777 3.960 0.000 0.000 0.236 25 G C 0.230 175.089 174.900 -0.068 0.000 0.991 25 G CA -0.149 44.915 45.100 -0.060 0.000 0.629 25 G HN 0.540 nan 8.290 nan 0.000 0.517 26 K N 0.532 120.897 120.400 -0.059 0.000 2.098 26 K HA 0.525 4.845 4.320 0.000 0.000 0.261 26 K C 0.326 176.897 176.600 -0.048 0.000 0.987 26 K CA -0.767 55.486 56.287 -0.057 0.000 0.916 26 K CB 1.469 33.942 32.500 -0.044 0.000 1.039 26 K HN 0.408 nan 8.250 nan 0.000 0.455 27 R N 1.183 121.656 120.500 -0.045 0.000 2.294 27 R HA 0.242 4.582 4.340 0.000 0.000 0.319 27 R C -0.311 175.968 176.300 -0.034 0.000 0.984 27 R CA -0.096 55.981 56.100 -0.038 0.000 0.861 27 R CB 0.652 30.931 30.300 -0.036 0.000 1.104 27 R HN 0.859 nan 8.270 nan 0.000 0.451 28 T N -0.480 114.054 114.554 -0.033 0.000 2.807 28 T HA 0.202 4.552 4.350 0.000 0.000 0.277 28 T C 1.422 176.105 174.700 -0.028 0.000 1.006 28 T CA -0.848 61.233 62.100 -0.031 0.000 1.006 28 T CB 0.958 69.805 68.868 -0.035 0.000 1.274 28 T HN 0.659 nan 8.240 nan 0.000 0.569 29 c N 0.777 119.362 118.600 -0.025 0.000 2.396 29 c HA -0.079 4.491 4.570 0.000 0.000 0.277 29 c C 3.073 177.150 174.090 -0.023 0.000 1.231 29 c CA 1.508 57.823 56.329 -0.022 0.000 1.775 29 c CB -1.655 40.843 42.510 -0.020 0.000 2.036 29 c HN 0.940 nan 8.230 nan 0.000 0.484 30 S N -0.634 115.050 115.700 -0.026 0.000 2.561 30 S HA 0.380 4.850 4.470 0.000 0.000 0.225 30 S C 0.929 175.513 174.600 -0.027 0.000 0.977 30 S CA 0.817 59.002 58.200 -0.026 0.000 0.926 30 S CB -0.148 63.035 63.200 -0.029 0.000 0.769 30 S HN 0.978 nan 8.310 nan 0.000 0.533 31 G N 0.937 109.720 108.800 -0.028 0.000 2.318 31 G HA2 -0.059 3.901 3.960 0.000 0.000 0.367 31 G HA3 -0.059 3.901 3.960 0.000 0.000 0.367 31 G C -0.975 173.905 174.900 -0.033 0.000 1.260 31 G CA -1.053 44.030 45.100 -0.029 0.000 1.055 31 G HN 0.204 nan 8.290 nan 0.000 0.484 32 I N 0.950 121.500 120.570 -0.035 0.000 2.471 32 I HA 0.263 4.433 4.170 0.000 0.000 0.286 32 I C 1.007 177.097 176.117 -0.045 0.000 1.079 32 I CA -0.524 60.752 61.300 -0.040 0.000 1.398 32 I CB 1.196 39.173 38.000 -0.039 0.000 1.403 32 I HN 0.304 nan 8.210 nan 0.000 0.530 33 V N 6.727 126.612 119.914 -0.049 0.000 2.485 33 V HA 0.139 4.259 4.120 0.000 0.000 0.287 33 V C 1.040 177.095 176.094 -0.064 0.000 1.022 33 V CA -0.072 62.194 62.300 -0.056 0.000 1.067 33 V CB 0.338 32.127 31.823 -0.056 0.000 0.967 33 V HN 0.938 nan 8.190 nan 0.000 0.479 34 G N 4.264 113.023 108.800 -0.067 0.000 2.502 34 G HA2 0.587 4.547 3.960 0.000 0.000 0.305 34 G HA3 0.587 4.547 3.960 0.000 0.000 0.305 34 G C -0.424 174.418 174.900 -0.096 0.000 1.190 34 G CA -0.992 44.062 45.100 -0.075 0.000 0.933 34 G HN 0.621 nan 8.290 nan 0.000 0.503 35 L N 0.900 122.057 121.223 -0.111 0.000 2.461 35 L HA 0.173 4.513 4.340 0.000 0.000 0.272 35 L C -1.587 175.204 176.870 -0.133 0.000 1.197 35 L CA -1.144 53.609 54.840 -0.145 0.000 0.836 35 L CB 0.510 42.469 42.059 -0.167 0.000 1.105 35 L HN 0.293 nan 8.230 nan 0.000 0.477 36 P HA 0.005 nan 4.420 nan 0.000 0.267 36 P C -0.520 176.713 177.300 -0.112 0.000 1.200 36 P CA -0.006 63.019 63.100 -0.126 0.000 0.772 36 P CB 0.585 32.200 31.700 -0.141 0.000 0.855 37 S N -0.109 115.538 115.700 -0.089 0.000 2.835 37 S HA 0.439 4.909 4.470 0.000 0.000 0.248 37 S C 0.705 175.263 174.600 -0.070 0.000 1.070 37 S CA -0.496 57.657 58.200 -0.078 0.000 1.090 37 S CB -0.195 62.965 63.200 -0.066 0.000 0.978 37 S HN 0.506 nan 8.310 nan 0.000 0.510 38 G N 1.504 110.259 108.800 -0.077 0.000 2.514 38 G HA2 0.489 4.449 3.960 0.000 0.000 0.245 38 G HA3 0.489 4.449 3.960 0.000 0.000 0.245 38 G C -0.053 174.802 174.900 -0.076 0.000 1.488 38 G CA -0.608 44.449 45.100 -0.070 0.000 1.063 38 G HN 0.457 nan 8.290 nan 0.000 0.557 39 S N -0.099 115.554 115.700 -0.079 0.000 2.603 39 S HA 0.261 4.731 4.470 0.000 0.000 0.268 39 S C -0.353 174.174 174.600 -0.122 0.000 1.317 39 S CA -0.410 57.739 58.200 -0.084 0.000 1.012 39 S CB 0.915 64.069 63.200 -0.077 0.000 0.926 39 S HN 0.453 nan 8.310 nan 0.000 0.539 40 D N 2.347 122.676 120.400 -0.119 0.000 2.382 40 D HA 0.317 4.957 4.640 0.000 0.000 0.245 40 D C -2.099 174.052 176.300 -0.249 0.000 1.120 40 D CA -0.983 52.913 54.000 -0.173 0.000 0.890 40 D CB 0.077 40.856 40.800 -0.034 0.000 1.201 40 D HN 0.176 nan 8.370 nan 0.000 0.433 41 P HA 0.203 nan 4.420 nan 0.000 0.269 41 P C -0.892 176.305 177.300 -0.172 0.000 1.215 41 P CA -0.317 62.607 63.100 -0.293 0.000 0.780 41 P CB 0.581 32.032 31.700 -0.415 0.000 0.898 42 A N 2.151 124.907 122.820 -0.107 0.000 2.386 42 A HA 0.393 4.713 4.320 0.000 0.000 0.248 42 A C -0.346 177.270 177.584 0.054 0.000 1.082 42 A CA -0.128 51.846 52.037 -0.105 0.000 0.789 42 A CB -0.394 18.580 19.000 -0.044 0.000 1.025 42 A HN 0.345 nan 8.150 nan 0.000 0.490 43 F N 0.826 120.839 119.950 0.106 0.000 2.399 43 F HA 0.280 4.807 4.527 0.000 0.000 0.342 43 F C 1.846 177.673 175.800 0.045 0.000 1.106 43 F CA -0.098 57.954 58.000 0.087 0.000 1.196 43 F CB 1.276 40.292 39.000 0.027 0.000 1.163 43 F HN 0.627 nan 8.300 nan 0.000 0.547 44 S N 0.135 115.986 115.700 0.251 0.000 2.501 44 S HA 0.069 4.539 4.470 0.000 0.000 0.220 44 S C 0.419 175.066 174.600 0.079 0.000 0.997 44 S CA -0.028 58.250 58.200 0.130 0.000 0.919 44 S CB -0.125 63.138 63.200 0.104 0.000 0.778 44 S HN 0.571 nan 8.310 nan 0.000 0.523 45 Q N 2.022 121.849 119.800 0.045 0.000 2.235 45 Q HA 0.540 4.880 4.340 0.000 0.000 0.256 45 Q C -2.908 173.080 176.000 -0.020 0.000 0.951 45 Q CA -2.624 53.157 55.803 -0.038 0.000 0.890 45 Q CB 0.707 29.334 28.738 -0.184 0.000 1.279 45 Q HN 0.160 nan 8.270 nan 0.000 0.444 46 P HA 0.031 nan 4.420 nan 0.000 0.269 46 P C 0.524 177.801 177.300 -0.038 0.000 1.209 46 P CA -0.049 63.052 63.100 0.001 0.000 0.776 46 P CB 0.779 32.479 31.700 -0.001 0.000 0.876 47 K N 2.132 122.537 120.400 0.008 0.000 2.152 47 K HA -0.169 4.151 4.320 0.000 0.000 0.206 47 K C 1.726 178.293 176.600 -0.054 0.000 1.048 47 K CA 2.036 58.312 56.287 -0.018 0.000 0.933 47 K CB -0.325 32.209 32.500 0.056 0.000 0.721 47 K HN 0.510 nan 8.250 nan 0.000 0.447 48 S N -0.299 115.385 115.700 -0.027 0.000 2.399 48 S HA -0.098 4.372 4.470 0.000 0.000 0.231 48 S C 1.947 176.529 174.600 -0.031 0.000 1.022 48 S CA 1.211 59.398 58.200 -0.021 0.000 0.983 48 S CB -0.356 62.841 63.200 -0.005 0.000 0.803 48 S HN 0.124 nan 8.310 nan 0.000 0.480 49 V N 1.948 121.830 119.914 -0.053 0.000 2.379 49 V HA -0.023 4.097 4.120 0.000 0.000 0.245 49 V C 2.507 178.542 176.094 -0.098 0.000 1.044 49 V CA 1.474 63.748 62.300 -0.044 0.000 1.036 49 V CB -0.747 31.047 31.823 -0.049 0.000 0.664 49 V HN 0.465 nan 8.190 nan 0.000 0.453 50 L N -0.353 120.688 121.223 -0.304 0.000 2.056 50 L HA -0.147 4.193 4.340 0.000 0.000 0.207 50 L C 2.351 179.133 176.870 -0.147 0.000 1.078 50 L CA 1.432 55.933 54.840 -0.565 0.000 0.749 50 L CB -0.763 40.889 42.059 -0.679 0.000 0.901 50 L HN 0.322 nan 8.230 nan 0.000 0.433 51 D N 0.524 120.872 120.400 -0.086 0.000 2.178 51 D HA -0.154 4.486 4.640 0.000 0.000 0.201 51 D C 2.200 178.512 176.300 0.020 0.000 0.980 51 D CA 1.452 55.438 54.000 -0.023 0.000 0.842 51 D CB 0.028 40.815 40.800 -0.022 0.000 0.948 51 D HN 0.309 nan 8.370 nan 0.000 0.472 52 A N 0.608 123.454 122.820 0.043 0.000 2.070 52 A HA 0.008 4.328 4.320 0.000 0.000 0.220 52 A C 2.217 179.853 177.584 0.086 0.000 1.159 52 A CA 1.643 53.714 52.037 0.056 0.000 0.656 52 A CB -0.598 18.436 19.000 0.057 0.000 0.800 52 A HN 0.290 nan 8.150 nan 0.000 0.453 53 G N -1.515 107.397 108.800 0.187 0.000 2.985 53 G HA2 0.364 4.324 3.960 0.000 0.000 0.209 53 G HA3 0.364 4.324 3.960 0.000 0.000 0.209 53 G C 0.227 175.175 174.900 0.081 0.000 1.165 53 G CA 0.136 45.323 45.100 0.146 0.000 0.776 53 G HN 0.409 nan 8.290 nan 0.000 0.541 54 L N 1.322 122.566 121.223 0.036 0.000 2.307 54 L HA 0.748 5.089 4.340 0.000 0.000 0.284 54 L C -0.783 175.967 176.870 -0.201 0.000 1.023 54 L CA -0.171 54.626 54.840 -0.071 0.000 0.810 54 L CB 2.182 44.215 42.059 -0.043 0.000 1.231 54 L HN -0.121 nan 8.230 nan 0.000 0.423 55 T N 3.455 117.727 114.554 -0.470 0.000 2.933 55 T HA 0.538 4.888 4.350 0.000 0.000 0.305 55 T C -1.251 172.854 174.700 -0.992 0.000 1.092 55 T CA -0.393 61.316 62.100 -0.653 0.000 1.008 55 T CB 1.229 69.693 68.868 -0.674 0.000 1.102 55 T HN 0.644 nan 8.240 nan 0.000 0.469 56 c N 1.931 120.149 118.600 -0.636 0.000 2.507 56 c HA 0.562 5.132 4.570 0.000 0.000 0.319 56 c C 0.213 174.109 174.090 -0.324 0.000 1.208 56 c CA -0.871 55.155 56.329 -0.505 0.000 1.619 56 c CB 1.476 43.852 42.510 -0.224 0.000 2.230 56 c HN 0.954 nan 8.230 nan 0.000 0.492 57 Q N 1.124 120.852 119.800 -0.121 0.000 2.307 57 Q HA 0.421 4.761 4.340 0.000 0.000 0.261 57 Q C 1.018 177.058 176.000 0.067 0.000 1.051 57 Q CA 1.059 56.933 55.803 0.118 0.000 0.911 57 Q CB 0.233 29.163 28.738 0.320 0.000 1.227 57 Q HN 1.200 nan 8.270 nan 0.000 0.418 58 G N 2.493 111.324 108.800 0.051 0.000 2.160 58 G HA2 -0.148 3.812 3.960 0.000 0.000 0.251 58 G HA3 -0.148 3.812 3.960 0.000 0.000 0.251 58 G C -0.147 174.760 174.900 0.011 0.000 1.008 58 G CA 0.158 45.279 45.100 0.036 0.000 0.724 58 G HN 1.126 nan 8.290 nan 0.000 0.514 59 A N -1.713 121.099 122.820 -0.014 0.000 2.586 59 A HA 0.898 5.218 4.320 0.000 0.000 0.291 59 A C -0.141 177.414 177.584 -0.048 0.000 1.062 59 A CA 0.671 52.694 52.037 -0.024 0.000 0.666 59 A CB 0.653 19.643 19.000 -0.017 0.000 1.281 59 A HN 1.807 nan 8.150 nan 0.000 0.421 60 S N 0.213 115.890 115.700 -0.038 0.000 2.554 60 S HA 0.583 5.053 4.470 0.000 0.000 0.278 60 S C -1.887 172.684 174.600 -0.049 0.000 1.242 60 S CA -1.405 56.768 58.200 -0.045 0.000 1.051 60 S CB 0.894 64.077 63.200 -0.028 0.000 0.986 60 S HN 0.340 nan 8.310 nan 0.000 0.502 61 P HA -0.027 nan 4.420 nan 0.000 0.225 61 P C 1.029 178.314 177.300 -0.025 0.000 1.148 61 P CA 0.703 63.772 63.100 -0.052 0.000 0.779 61 P CB 0.006 31.668 31.700 -0.064 0.000 0.780 62 S N -3.154 112.534 115.700 -0.020 0.000 2.558 62 S HA 0.132 4.603 4.470 0.000 0.000 0.217 62 S C 0.921 175.513 174.600 -0.012 0.000 0.975 62 S CA 0.068 58.262 58.200 -0.010 0.000 0.912 62 S CB -0.366 62.830 63.200 -0.007 0.000 0.776 62 S HN 0.009 nan 8.310 nan 0.000 0.526 63 S N 0.255 115.945 115.700 -0.016 0.000 2.479 63 S HA 0.501 4.972 4.470 0.000 0.000 0.169 63 S C -1.177 173.413 174.600 -0.016 0.000 1.181 63 S CA -0.483 57.708 58.200 -0.016 0.000 1.169 63 S CB 0.757 63.949 63.200 -0.014 0.000 1.384 63 S HN 0.427 nan 8.310 nan 0.000 0.412 64 V N 3.174 123.078 119.914 -0.016 0.000 2.925 64 V HA 0.827 4.947 4.120 0.000 0.000 0.311 64 V C -0.339 175.752 176.094 -0.005 0.000 1.104 64 V CA -0.391 61.903 62.300 -0.009 0.000 0.954 64 V CB 2.242 34.060 31.823 -0.010 0.000 1.022 64 V HN 0.693 nan 8.190 nan 0.000 0.427 65 S N 5.137 120.839 115.700 0.002 0.000 2.457 65 S HA 0.413 4.883 4.470 0.000 0.000 0.289 65 S C 0.150 174.762 174.600 0.021 0.000 1.163 65 S CA -0.052 58.148 58.200 0.001 0.000 1.078 65 S CB 0.241 63.437 63.200 -0.006 0.000 0.987 65 S HN 1.007 nan 8.310 nan 0.000 0.482 66 K N 3.203 123.615 120.400 0.020 0.000 3.730 66 K HA -0.115 4.205 4.320 0.000 0.000 0.276 66 K C -2.404 174.299 176.600 0.172 0.000 0.904 66 K CA 0.358 56.681 56.287 0.059 0.000 0.741 66 K CB -0.701 31.769 32.500 -0.050 0.000 1.542 66 K HN 0.492 nan 8.250 nan 0.000 0.446 67 P HA 0.143 nan 4.420 nan 0.000 0.274 67 P C -0.374 177.025 177.300 0.165 0.000 1.231 67 P CA -0.148 63.035 63.100 0.137 0.000 0.790 67 P CB 0.955 32.695 31.700 0.066 0.000 0.951 68 I N 2.255 122.881 120.570 0.094 0.000 2.499 68 I HA 0.300 4.470 4.170 0.000 0.000 0.288 68 I C -1.320 174.780 176.117 -0.028 0.000 1.048 68 I CA -1.447 59.829 61.300 -0.040 0.000 1.062 68 I CB 1.680 39.527 38.000 -0.255 0.000 1.238 68 I HN 0.102 nan 8.210 nan 0.000 0.426 69 L N 8.554 129.754 121.223 -0.038 0.000 2.264 69 L HA 0.526 4.866 4.340 0.000 0.000 0.289 69 L C -1.343 175.493 176.870 -0.056 0.000 1.044 69 L CA -0.062 54.771 54.840 -0.012 0.000 0.807 69 L CB 1.007 43.074 42.059 0.013 0.000 1.192 69 L HN 0.507 nan 8.230 nan 0.000 0.425 70 L N 6.281 127.474 121.223 -0.049 0.000 2.282 70 L HA 0.546 4.886 4.340 0.000 0.000 0.288 70 L C -0.704 176.219 176.870 0.090 0.000 1.033 70 L CA -0.862 53.829 54.840 -0.248 0.000 0.807 70 L CB 1.589 43.245 42.059 -0.673 0.000 1.209 70 L HN 0.302 nan 8.230 nan 0.000 0.423 71 V N 4.739 124.776 119.914 0.206 0.000 2.357 71 V HA 0.371 4.491 4.120 0.000 0.000 0.284 71 V C -1.893 174.549 176.094 0.580 0.000 1.018 71 V CA -1.611 60.896 62.300 0.346 0.000 0.841 71 V CB 1.452 33.399 31.823 0.207 0.000 0.991 71 V HN 0.605 nan 8.190 nan 0.000 0.437 72 P HA 0.238 nan 4.420 nan 0.000 0.274 72 P C 0.183 177.571 177.300 0.146 0.000 1.256 72 P CA 0.086 63.351 63.100 0.274 0.000 0.795 72 P CB 1.146 32.935 31.700 0.147 0.000 1.038 73 G N -0.312 108.526 108.800 0.063 0.000 2.528 73 G HA2 0.327 4.287 3.960 0.000 0.000 0.289 73 G HA3 0.327 4.287 3.960 0.000 0.000 0.289 73 G C -0.457 174.350 174.900 -0.154 0.000 1.192 73 G CA -0.361 44.606 45.100 -0.221 0.000 0.921 73 G HN 0.424 nan 8.290 nan 0.000 0.512 74 T N 0.107 114.539 114.554 -0.203 0.000 2.905 74 T HA 0.359 4.709 4.350 0.000 0.000 0.299 74 T C 1.497 176.151 174.700 -0.076 0.000 1.024 74 T CA 1.513 63.543 62.100 -0.117 0.000 1.151 74 T CB 0.607 69.390 68.868 -0.141 0.000 0.987 74 T HN 1.838 nan 8.240 nan 0.000 0.535 75 G N 2.459 111.261 108.800 0.004 0.000 2.143 75 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 75 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 75 G C 0.263 175.210 174.900 0.079 0.000 0.991 75 G CA 0.351 45.468 45.100 0.028 0.000 0.689 75 G HN 1.324 nan 8.290 nan 0.000 0.522 76 T N -2.787 111.859 114.554 0.154 0.000 2.864 76 T HA 0.809 5.159 4.350 0.000 0.000 0.299 76 T C 0.040 174.867 174.700 0.211 0.000 1.166 76 T CA 0.494 62.716 62.100 0.203 0.000 1.007 76 T CB 2.201 71.138 68.868 0.115 0.000 1.219 76 T HN 1.280 nan 8.240 nan 0.000 0.506 77 T N -1.509 113.160 114.554 0.193 0.000 2.923 77 T HA 0.615 4.965 4.350 0.000 0.000 0.281 77 T C 1.732 176.451 174.700 0.032 0.000 0.995 77 T CA -0.184 61.965 62.100 0.082 0.000 0.985 77 T CB 0.816 69.721 68.868 0.061 0.000 1.114 77 T HN 0.979 nan 8.240 nan 0.000 0.548 78 G N 0.823 109.667 108.800 0.072 0.000 2.459 78 G HA2 -0.085 3.875 3.960 0.000 0.000 0.217 78 G HA3 -0.085 3.875 3.960 0.000 0.000 0.217 78 G C -0.952 173.792 174.900 -0.260 0.000 1.183 78 G CA 0.724 45.854 45.100 0.049 0.000 0.776 78 G HN 0.628 nan 8.290 nan 0.000 0.552 79 P HA -0.065 nan 4.420 nan 0.000 0.215 79 P C 1.943 179.113 177.300 -0.216 0.000 1.153 79 P CA 1.288 64.144 63.100 -0.406 0.000 0.853 79 P CB -0.047 31.486 31.700 -0.278 0.000 0.788 80 Q N -1.010 118.714 119.800 -0.127 0.000 2.124 80 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 80 Q C 2.263 178.158 176.000 -0.176 0.000 0.977 80 Q CA 1.576 57.323 55.803 -0.095 0.000 0.850 80 Q CB -0.535 28.202 28.738 -0.002 0.000 0.901 80 Q HN 0.202 nan 8.270 nan 0.000 0.429 81 S N -0.372 115.155 115.700 -0.288 0.000 2.371 81 S HA -0.030 4.440 4.470 0.000 0.000 0.224 81 S C 1.049 175.211 174.600 -0.731 0.000 1.029 81 S CA 0.992 58.834 58.200 -0.597 0.000 0.978 81 S CB 0.066 62.642 63.200 -1.039 0.000 0.833 81 S HN 0.298 nan 8.310 nan 0.000 0.466 82 F N 1.100 120.969 119.950 -0.134 0.000 2.728 82 F HA 0.224 4.751 4.527 0.000 0.000 0.314 82 F C 1.527 177.216 175.800 -0.185 0.000 1.094 82 F CA -0.521 57.400 58.000 -0.131 0.000 1.217 82 F CB -0.225 38.741 39.000 -0.057 0.000 1.056 82 F HN 0.110 nan 8.300 nan 0.000 0.577 83 D N 0.046 120.387 120.400 -0.099 0.000 2.263 83 D HA -0.163 4.477 4.640 0.000 0.000 0.208 83 D C 1.726 177.962 176.300 -0.108 0.000 0.971 83 D CA 1.517 55.440 54.000 -0.128 0.000 0.867 83 D CB -0.752 39.954 40.800 -0.157 0.000 0.929 83 D HN 0.257 nan 8.370 nan 0.000 0.492 84 S N -1.468 114.157 115.700 -0.125 0.000 2.556 84 S HA 0.102 4.573 4.470 0.000 0.000 0.216 84 S C 0.798 175.285 174.600 -0.187 0.000 0.970 84 S CA 0.196 58.309 58.200 -0.146 0.000 0.912 84 S CB -0.510 62.597 63.200 -0.155 0.000 0.790 84 S HN 0.561 nan 8.310 nan 0.000 0.504 85 N N -0.697 117.900 118.700 -0.171 0.000 3.158 85 N HA 0.252 4.992 4.740 0.000 0.000 0.190 85 N C 0.696 176.026 175.510 -0.300 0.000 1.508 85 N CA -0.482 52.391 53.050 -0.295 0.000 1.199 85 N CB -0.725 37.574 38.487 -0.313 0.000 1.004 85 N HN 0.210 nan 8.380 nan 0.000 0.660 86 W N 0.754 122.047 121.300 -0.012 0.000 2.611 86 W HA 0.363 5.024 4.660 0.000 0.000 0.251 86 W C 1.544 178.045 176.519 -0.029 0.000 1.265 86 W CA 0.080 57.409 57.345 -0.027 0.000 1.295 86 W CB -0.166 29.248 29.460 -0.076 0.000 1.129 86 W HN 0.206 nan 8.180 nan 0.000 0.630 87 I N 1.376 122.031 120.570 0.142 0.000 2.162 87 I HA -0.206 3.964 4.170 0.000 0.000 0.238 87 I C -0.170 175.996 176.117 0.081 0.000 1.076 87 I CA 1.098 62.464 61.300 0.111 0.000 1.353 87 I CB -1.581 36.427 38.000 0.014 0.000 1.063 87 I HN -0.212 nan 8.210 nan 0.000 0.408 88 P HA -0.105 nan 4.420 nan 0.000 0.219 88 P C 1.946 179.218 177.300 -0.046 0.000 1.150 88 P CA 1.426 64.512 63.100 -0.024 0.000 0.814 88 P CB 0.021 31.676 31.700 -0.075 0.000 0.787 89 L N 0.485 121.628 121.223 -0.133 0.000 2.093 89 L HA -0.132 4.208 4.340 0.000 0.000 0.208 89 L C 2.879 179.812 176.870 0.106 0.000 1.085 89 L CA 2.079 56.808 54.840 -0.186 0.000 0.755 89 L CB -1.151 40.543 42.059 -0.609 0.000 0.904 89 L HN 0.108 nan 8.230 nan 0.000 0.435 90 S N -0.084 115.761 115.700 0.241 0.000 2.406 90 S HA -0.078 4.392 4.470 0.000 0.000 0.228 90 S C 2.165 176.968 174.600 0.339 0.000 1.020 90 S CA 0.645 59.065 58.200 0.367 0.000 0.965 90 S CB -0.311 63.063 63.200 0.291 0.000 0.798 90 S HN 0.316 nan 8.310 nan 0.000 0.488 91 A N 2.268 125.217 122.820 0.216 0.000 1.902 91 A HA -0.151 4.169 4.320 0.000 0.000 0.217 91 A C 2.376 180.039 177.584 0.131 0.000 1.181 91 A CA 1.600 53.738 52.037 0.168 0.000 0.623 91 A CB -0.950 18.121 19.000 0.118 0.000 0.818 91 A HN 0.740 nan 8.150 nan 0.000 0.443 92 Q N -0.233 119.631 119.800 0.106 0.000 2.291 92 Q HA -0.046 4.294 4.340 0.000 0.000 0.205 92 Q C 1.441 177.511 176.000 0.117 0.000 0.970 92 Q CA 1.195 57.044 55.803 0.078 0.000 0.876 92 Q CB -0.216 28.540 28.738 0.029 0.000 0.935 92 Q HN 0.647 nan 8.270 nan 0.000 0.455 93 L N -0.447 120.898 121.223 0.203 0.000 2.591 93 L HA 0.208 4.548 4.340 0.000 0.000 0.228 93 L C 1.149 178.058 176.870 0.066 0.000 1.133 93 L CA 0.549 55.523 54.840 0.224 0.000 0.880 93 L CB 0.212 42.530 42.059 0.432 0.000 1.033 93 L HN 0.547 nan 8.230 nan 0.000 0.450 94 G N -1.517 107.307 108.800 0.040 0.000 2.179 94 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 94 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 94 G C -0.056 174.736 174.900 -0.181 0.000 0.990 94 G CA -0.526 44.512 45.100 -0.104 0.000 0.646 94 G HN 0.215 nan 8.290 nan 0.000 0.517 95 Y N 0.684 121.028 120.300 0.074 0.000 2.432 95 Y HA 0.628 5.178 4.550 0.000 0.000 0.322 95 Y C 1.081 177.022 175.900 0.069 0.000 1.246 95 Y CA -0.112 58.030 58.100 0.069 0.000 1.268 95 Y CB 1.282 39.794 38.460 0.086 0.000 1.276 95 Y HN -0.005 nan 8.280 nan 0.000 0.499 96 T N 4.564 119.257 114.554 0.231 0.000 2.738 96 T HA 0.286 4.636 4.350 0.000 0.000 0.298 96 T C -2.693 172.110 174.700 0.172 0.000 0.962 96 T CA -1.614 60.578 62.100 0.154 0.000 0.972 96 T CB 0.548 69.468 68.868 0.086 0.000 0.928 96 T HN 0.195 nan 8.240 nan 0.000 0.474 97 P HA 0.361 nan 4.420 nan 0.000 0.271 97 P C -0.782 176.638 177.300 0.200 0.000 1.220 97 P CA -0.407 62.842 63.100 0.247 0.000 0.768 97 P CB 0.294 32.202 31.700 0.347 0.000 0.848 98 c N 3.804 122.484 118.600 0.133 0.000 2.802 98 c HA 0.858 5.428 4.570 0.000 0.000 0.307 98 c C -0.876 173.282 174.090 0.114 0.000 1.222 98 c CA -0.199 56.063 56.329 -0.112 0.000 1.580 98 c CB 0.928 43.364 42.510 -0.124 0.000 2.119 98 c HN 0.857 nan 8.230 nan 0.000 0.479 99 W N 1.048 122.371 121.300 0.038 0.000 3.074 99 W HA 0.811 5.471 4.660 0.000 0.000 0.332 99 W C -1.394 175.167 176.519 0.069 0.000 1.253 99 W CA -1.256 56.125 57.345 0.061 0.000 1.180 99 W CB 0.054 29.591 29.460 0.129 0.000 1.445 99 W HN 0.769 nan 8.180 nan 0.000 0.573 100 I N 0.097 120.854 120.570 0.313 0.000 2.562 100 I HA 0.815 4.985 4.170 0.000 0.000 0.301 100 I C -0.387 175.864 176.117 0.222 0.000 1.003 100 I CA -1.102 60.310 61.300 0.186 0.000 1.127 100 I CB 2.339 40.413 38.000 0.123 0.000 1.304 100 I HN 0.410 nan 8.210 nan 0.000 0.446 101 S N 4.488 120.232 115.700 0.073 0.000 2.112 101 S HA 0.403 4.873 4.470 0.000 0.000 0.151 101 S C -2.468 171.951 174.600 -0.303 0.000 1.723 101 S CA -0.870 57.316 58.200 -0.024 0.000 1.263 101 S CB 0.279 63.510 63.200 0.053 0.000 1.194 101 S HN 0.534 nan 8.310 nan 0.000 0.419 102 P HA 0.160 nan 4.420 nan 0.000 0.263 102 P C -2.467 174.555 177.300 -0.464 0.000 1.195 102 P CA -0.806 61.798 63.100 -0.826 0.000 0.762 102 P CB -0.003 31.351 31.700 -0.577 0.000 0.799 103 P HA 0.288 nan 4.420 nan 0.000 0.286 103 P C -2.705 174.510 177.300 -0.142 0.000 1.261 103 P CA -2.196 60.740 63.100 -0.273 0.000 0.821 103 P CB 0.619 32.195 31.700 -0.206 0.000 1.013 104 P HA 0.306 nan 4.420 nan 0.000 0.300 104 P C -0.493 176.798 177.300 -0.015 0.000 1.356 104 P CA -0.695 62.319 63.100 -0.144 0.000 0.823 104 P CB 0.165 31.894 31.700 0.048 0.000 0.934 105 F N 2.500 122.422 119.950 -0.046 0.000 3.048 105 F HA -0.245 4.282 4.527 0.000 0.000 0.269 105 F C 1.261 177.029 175.800 -0.053 0.000 0.960 105 F CA 0.367 58.341 58.000 -0.044 0.000 0.909 105 F CB -1.879 37.101 39.000 -0.033 0.000 0.837 105 F HN 0.306 nan 8.300 nan 0.000 0.768 106 M N -2.464 117.142 119.600 0.010 0.000 2.856 106 M HA -0.304 4.176 4.480 0.000 0.000 0.189 106 M C 1.048 177.354 176.300 0.010 0.000 0.612 106 M CA 0.943 56.238 55.300 -0.009 0.000 0.673 106 M CB -2.054 30.546 32.600 -0.001 0.000 2.440 106 M HN 0.561 nan 8.290 nan 0.000 0.437 107 L N -1.449 119.799 121.223 0.041 0.000 2.446 107 L HA 0.023 4.363 4.340 0.000 0.000 0.219 107 L C 1.299 178.189 176.870 0.034 0.000 1.116 107 L CA 0.281 55.147 54.840 0.043 0.000 0.844 107 L CB -0.119 41.987 42.059 0.078 0.000 0.970 107 L HN 0.300 nan 8.230 nan 0.000 0.457 108 N N 0.073 118.785 118.700 0.020 0.000 2.379 108 N HA 0.003 4.743 4.740 0.000 0.000 0.260 108 N C -0.279 175.234 175.510 0.006 0.000 1.254 108 N CA -0.383 52.678 53.050 0.020 0.000 0.958 108 N CB 0.203 38.701 38.487 0.019 0.000 1.208 108 N HN -0.103 nan 8.380 nan 0.000 0.532 109 D N -0.294 120.108 120.400 0.004 0.000 2.793 109 D HA -0.104 4.536 4.640 0.000 0.000 0.230 109 D C 0.525 176.796 176.300 -0.049 0.000 1.139 109 D CA 0.721 54.708 54.000 -0.023 0.000 0.838 109 D CB 0.312 41.105 40.800 -0.011 0.000 1.149 109 D HN 0.351 nan 8.370 nan 0.000 0.526 110 T N 3.828 118.316 114.554 -0.109 0.000 2.803 110 T HA -0.220 4.130 4.350 0.000 0.000 0.269 110 T C 1.744 176.319 174.700 -0.209 0.000 1.052 110 T CA 1.388 63.390 62.100 -0.164 0.000 1.136 110 T CB -0.013 68.707 68.868 -0.247 0.000 0.864 110 T HN 0.543 nan 8.240 nan 0.000 0.467 111 Q N 0.076 119.738 119.800 -0.230 0.000 2.167 111 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 111 Q C 2.467 178.509 176.000 0.070 0.000 0.970 111 Q CA 0.958 56.701 55.803 -0.100 0.000 0.855 111 Q CB -0.190 28.549 28.738 0.001 0.000 0.911 111 Q HN 0.375 nan 8.270 nan 0.000 0.438 112 V N 1.471 121.414 119.914 0.049 0.000 2.407 112 V HA -0.189 3.931 4.120 0.000 0.000 0.245 112 V C 1.600 177.783 176.094 0.149 0.000 1.041 112 V CA 1.388 63.741 62.300 0.089 0.000 1.040 112 V CB -0.471 31.408 31.823 0.094 0.000 0.671 112 V HN 0.376 nan 8.190 nan 0.000 0.455 113 N N 0.397 119.163 118.700 0.110 0.000 2.205 113 N HA -0.152 4.588 4.740 0.000 0.000 0.186 113 N C 1.846 177.434 175.510 0.130 0.000 1.015 113 N CA 1.937 55.061 53.050 0.123 0.000 0.862 113 N CB -0.651 37.846 38.487 0.016 0.000 0.986 113 N HN 0.437 nan 8.380 nan 0.000 0.429 114 T N 1.420 116.021 114.554 0.078 0.000 2.867 114 T HA -0.063 4.287 4.350 0.000 0.000 0.268 114 T C 1.615 176.269 174.700 -0.078 0.000 1.057 114 T CA 0.890 63.033 62.100 0.072 0.000 1.136 114 T CB -0.093 68.915 68.868 0.233 0.000 0.874 114 T HN 0.394 nan 8.240 nan 0.000 0.466 115 E N 0.211 120.335 120.200 -0.126 0.000 2.118 115 E HA -0.161 4.189 4.350 0.000 0.000 0.195 115 E C 1.872 178.142 176.600 -0.550 0.000 0.992 115 E CA 1.216 57.327 56.400 -0.480 0.000 0.804 115 E CB -0.300 29.069 29.700 -0.553 0.000 0.741 115 E HN 0.601 nan 8.360 nan 0.000 0.458 116 Y N 0.369 120.494 120.300 -0.292 0.000 2.181 116 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 116 Y C 2.441 178.248 175.900 -0.154 0.000 1.146 116 Y CA 1.344 59.316 58.100 -0.213 0.000 1.164 116 Y CB -0.183 38.209 38.460 -0.114 0.000 0.982 116 Y HN 0.063 nan 8.280 nan 0.000 0.515 117 M N -0.865 118.761 119.600 0.043 0.000 2.132 117 M HA -0.175 4.305 4.480 0.000 0.000 0.263 117 M C 1.923 178.207 176.300 -0.025 0.000 1.065 117 M CA 1.381 56.697 55.300 0.027 0.000 1.122 117 M CB -0.234 32.398 32.600 0.052 0.000 1.365 117 M HN 0.147 nan 8.290 nan 0.000 0.411 118 V N 1.248 121.098 119.914 -0.107 0.000 2.295 118 V HA -0.303 3.817 4.120 0.000 0.000 0.246 118 V C 2.048 178.158 176.094 0.028 0.000 1.049 118 V CA 2.322 64.581 62.300 -0.069 0.000 1.024 118 V CB -1.263 30.432 31.823 -0.214 0.000 0.648 118 V HN 0.598 nan 8.190 nan 0.000 0.447 119 N N 0.543 119.206 118.700 -0.062 0.000 2.104 119 N HA -0.175 4.565 4.740 0.000 0.000 0.190 119 N C 1.713 177.225 175.510 0.004 0.000 1.024 119 N CA 1.751 54.787 53.050 -0.022 0.000 0.853 119 N CB -0.337 38.002 38.487 -0.247 0.000 1.008 119 N HN 0.425 nan 8.380 nan 0.000 0.424 120 A N 0.547 123.360 122.820 -0.012 0.000 1.902 120 A HA -0.079 4.241 4.320 0.000 0.000 0.217 120 A C 2.145 179.752 177.584 0.038 0.000 1.181 120 A CA 1.075 53.120 52.037 0.014 0.000 0.623 120 A CB -0.623 18.391 19.000 0.023 0.000 0.818 120 A HN 0.343 nan 8.150 nan 0.000 0.443 121 I N 0.164 120.760 120.570 0.044 0.000 2.179 121 I HA -0.186 3.984 4.170 0.000 0.000 0.242 121 I C 2.545 178.718 176.117 0.093 0.000 1.088 121 I CA 2.065 63.403 61.300 0.063 0.000 1.357 121 I CB -1.878 36.147 38.000 0.041 0.000 1.051 121 I HN 0.262 nan 8.210 nan 0.000 0.409 122 T N 0.606 115.210 114.554 0.083 0.000 2.684 122 T HA -0.167 4.183 4.350 0.000 0.000 0.267 122 T C 1.894 176.672 174.700 0.131 0.000 1.036 122 T CA 2.163 64.325 62.100 0.103 0.000 1.148 122 T CB -0.386 68.546 68.868 0.107 0.000 0.863 122 T HN 0.360 nan 8.240 nan 0.000 0.436 123 T N 2.299 116.909 114.554 0.092 0.000 2.737 123 T HA 0.063 4.413 4.350 0.000 0.000 0.265 123 T C 1.992 176.735 174.700 0.072 0.000 1.038 123 T CA 0.906 63.048 62.100 0.070 0.000 1.144 123 T CB -0.424 68.464 68.868 0.034 0.000 0.866 123 T HN 0.249 nan 8.240 nan 0.000 0.434 124 L N -0.419 120.849 121.223 0.076 0.000 2.217 124 L HA -0.010 4.330 4.340 0.000 0.000 0.211 124 L C 2.344 179.274 176.870 0.099 0.000 1.107 124 L CA 1.067 55.946 54.840 0.066 0.000 0.783 124 L CB -0.540 41.552 42.059 0.055 0.000 0.919 124 L HN 0.257 nan 8.230 nan 0.000 0.442 125 Y N 0.936 121.247 120.300 0.018 0.000 2.114 125 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 125 Y C 2.514 178.424 175.900 0.017 0.000 1.143 125 Y CA 1.513 59.626 58.100 0.021 0.000 1.135 125 Y CB -0.244 38.230 38.460 0.024 0.000 0.980 125 Y HN 0.078 nan 8.280 nan 0.000 0.499 126 A N -0.035 122.846 122.820 0.101 0.000 1.898 126 A HA -0.040 4.280 4.320 0.000 0.000 0.216 126 A C 2.418 179.978 177.584 -0.041 0.000 1.181 126 A CA 1.489 53.528 52.037 0.004 0.000 0.620 126 A CB -1.664 17.387 19.000 0.085 0.000 0.819 126 A HN 0.591 nan 8.150 nan 0.000 0.442 127 G N -1.200 107.595 108.800 -0.008 0.000 2.470 127 G HA2 -0.070 3.890 3.960 0.000 0.000 0.220 127 G HA3 -0.070 3.890 3.960 0.000 0.000 0.220 127 G C 1.487 176.363 174.900 -0.038 0.000 1.121 127 G CA 1.283 46.372 45.100 -0.018 0.000 0.766 127 G HN 0.576 nan 8.290 nan 0.000 0.553 128 S N -0.457 115.205 115.700 -0.064 0.000 2.582 128 S HA 0.410 4.880 4.470 0.000 0.000 0.234 128 S C 1.449 175.979 174.600 -0.117 0.000 0.961 128 S CA 0.829 58.986 58.200 -0.071 0.000 0.953 128 S CB -0.461 62.708 63.200 -0.051 0.000 0.800 128 S HN 1.338 nan 8.310 nan 0.000 0.471 129 G N 2.281 110.999 108.800 -0.137 0.000 2.165 129 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 129 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 129 G C 0.036 174.785 174.900 -0.252 0.000 1.035 129 G CA -0.182 44.829 45.100 -0.147 0.000 0.744 129 G HN 0.565 nan 8.290 nan 0.000 0.501 130 N N -0.676 117.754 118.700 -0.450 0.000 2.746 130 N HA -0.149 4.591 4.740 0.000 0.000 0.250 130 N C -0.461 174.491 175.510 -0.930 0.000 1.055 130 N CA 1.554 54.053 53.050 -0.917 0.000 0.699 130 N CB -1.185 37.072 38.487 -0.382 0.000 0.919 130 N HN 0.765 nan 8.380 nan 0.000 0.548 131 N N 0.796 119.040 118.700 -0.761 0.000 2.269 131 N HA 0.244 4.984 4.740 0.000 0.000 0.304 131 N C 0.115 175.606 175.510 -0.032 0.000 1.072 131 N CA -0.532 52.353 53.050 -0.275 0.000 0.802 131 N CB 1.654 40.065 38.487 -0.125 0.000 1.348 131 N HN 0.058 nan 8.380 nan 0.000 0.484 132 K N 1.157 121.678 120.400 0.202 0.000 2.380 132 K HA 0.249 4.569 4.320 0.000 0.000 0.267 132 K C -0.020 176.680 176.600 0.167 0.000 0.990 132 K CA 0.069 56.520 56.287 0.274 0.000 0.946 132 K CB 0.480 33.088 32.500 0.180 0.000 0.937 132 K HN 0.467 nan 8.250 nan 0.000 0.491 133 L N -0.666 120.651 121.223 0.156 0.000 2.376 133 L HA 0.693 5.033 4.340 0.000 0.000 0.258 133 L C -2.793 174.118 176.870 0.068 0.000 1.013 133 L CA -2.529 52.380 54.840 0.115 0.000 0.822 133 L CB 2.140 44.265 42.059 0.110 0.000 1.388 133 L HN 0.400 nan 8.230 nan 0.000 0.413 134 P HA 0.306 nan 4.420 nan 0.000 0.281 134 P C -1.148 176.111 177.300 -0.067 0.000 1.249 134 P CA -0.423 62.655 63.100 -0.035 0.000 0.810 134 P CB 2.207 33.850 31.700 -0.096 0.000 1.008 135 V N 3.676 123.545 119.914 -0.075 0.000 2.487 135 V HA 0.422 4.542 4.120 0.000 0.000 0.298 135 V C 0.137 176.158 176.094 -0.121 0.000 1.028 135 V CA -0.676 61.582 62.300 -0.070 0.000 0.860 135 V CB 1.627 33.440 31.823 -0.016 0.000 0.991 135 V HN 0.470 nan 8.190 nan 0.000 0.427 136 L N 5.368 126.496 121.223 -0.160 0.000 2.385 136 L HA 0.925 5.265 4.340 0.000 0.000 0.273 136 L C -0.073 176.744 176.870 -0.087 0.000 0.990 136 L CA 0.149 54.863 54.840 -0.210 0.000 0.821 136 L CB 2.285 44.111 42.059 -0.389 0.000 1.279 136 L HN 0.900 nan 8.230 nan 0.000 0.412 137 T N 0.115 114.711 114.554 0.070 0.000 2.865 137 T HA 0.575 4.925 4.350 0.000 0.000 0.294 137 T C -1.666 173.338 174.700 0.506 0.000 1.119 137 T CA -0.611 61.658 62.100 0.282 0.000 1.007 137 T CB 1.687 70.664 68.868 0.181 0.000 1.225 137 T HN 0.619 nan 8.240 nan 0.000 0.515 138 W N 1.392 122.871 121.300 0.298 0.000 2.883 138 W HA 0.638 5.299 4.660 0.000 0.000 0.335 138 W C 0.603 177.169 176.519 0.079 0.000 1.083 138 W CA 0.393 57.847 57.345 0.181 0.000 1.233 138 W CB 1.480 30.995 29.460 0.092 0.000 1.412 138 W HN 1.352 nan 8.180 nan 0.000 0.490 139 S N 1.961 117.514 115.700 -0.246 0.000 3.949 139 S HA -0.435 4.035 4.470 0.000 0.000 0.626 139 S C 1.527 176.021 174.600 -0.176 0.000 2.168 139 S CA 1.939 59.929 58.200 -0.350 0.000 4.124 139 S CB -1.536 61.205 63.200 -0.765 0.000 0.220 139 S HN 0.876 nan 8.310 nan 0.000 0.750 140 Q N 1.011 120.706 119.800 -0.174 0.000 2.248 140 Q HA -0.133 4.207 4.340 0.000 0.000 0.208 140 Q C 2.129 178.117 176.000 -0.019 0.000 0.984 140 Q CA 2.111 57.857 55.803 -0.094 0.000 0.875 140 Q CB -1.170 27.514 28.738 -0.090 0.000 0.910 140 Q HN 0.816 nan 8.270 nan 0.000 0.433 141 G N -0.271 108.544 108.800 0.025 0.000 2.450 141 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 141 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 141 G C 1.217 176.182 174.900 0.109 0.000 1.130 141 G CA 0.786 45.953 45.100 0.112 0.000 0.760 141 G HN 0.528 nan 8.290 nan 0.000 0.557 142 G N 0.541 109.375 108.800 0.057 0.000 2.403 142 G HA2 -0.030 3.930 3.960 0.000 0.000 0.216 142 G HA3 -0.030 3.930 3.960 0.000 0.000 0.216 142 G C 1.698 176.702 174.900 0.173 0.000 1.154 142 G CA 0.880 46.022 45.100 0.070 0.000 0.784 142 G HN 0.407 nan 8.290 nan 0.000 0.538 143 L N 0.965 122.228 121.223 0.067 0.000 2.046 143 L HA 0.010 4.350 4.340 0.000 0.000 0.208 143 L C 2.829 179.863 176.870 0.273 0.000 1.077 143 L CA 1.447 56.411 54.840 0.207 0.000 0.747 143 L CB -0.607 41.498 42.059 0.078 0.000 0.896 143 L HN 0.064 nan 8.230 nan 0.000 0.432 144 V N 0.206 120.228 119.914 0.179 0.000 2.287 144 V HA -0.322 3.798 4.120 0.000 0.000 0.248 144 V C 2.826 179.074 176.094 0.257 0.000 1.053 144 V CA 1.750 64.169 62.300 0.198 0.000 1.027 144 V CB -1.294 30.600 31.823 0.118 0.000 0.646 144 V HN 0.644 nan 8.190 nan 0.000 0.447 145 A N -0.758 122.188 122.820 0.211 0.000 1.883 145 A HA -0.314 4.006 4.320 0.000 0.000 0.217 145 A C 2.157 179.865 177.584 0.207 0.000 1.186 145 A CA 2.287 54.434 52.037 0.183 0.000 0.624 145 A CB -0.583 18.505 19.000 0.147 0.000 0.822 145 A HN 0.533 nan 8.150 nan 0.000 0.444 146 Q N -1.323 118.633 119.800 0.260 0.000 2.167 146 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 146 Q C 1.847 177.984 176.000 0.230 0.000 0.970 146 Q CA 1.421 57.336 55.803 0.187 0.000 0.855 146 Q CB -0.358 28.479 28.738 0.166 0.000 0.911 146 Q HN 0.808 nan 8.270 nan 0.000 0.438 147 W N -0.030 121.379 121.300 0.182 0.000 2.381 147 W HA -0.078 4.582 4.660 0.000 0.000 0.301 147 W C 1.593 178.322 176.519 0.350 0.000 1.205 147 W CA 1.734 59.251 57.345 0.286 0.000 1.285 147 W CB -0.527 29.122 29.460 0.315 0.000 1.133 147 W HN 0.303 nan 8.180 nan 0.000 0.521 148 G N 1.141 110.220 108.800 0.465 0.000 2.421 148 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 148 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 148 G C 1.652 176.717 174.900 0.276 0.000 1.171 148 G CA 1.076 46.393 45.100 0.362 0.000 0.775 148 G HN 0.253 nan 8.290 nan 0.000 0.543 149 L N 0.474 121.778 121.223 0.135 0.000 2.141 149 L HA -0.051 4.289 4.340 0.000 0.000 0.209 149 L C 3.112 179.942 176.870 -0.067 0.000 1.094 149 L CA 1.344 56.207 54.840 0.039 0.000 0.763 149 L CB -0.485 41.577 42.059 0.004 0.000 0.908 149 L HN 0.171 nan 8.230 nan 0.000 0.437 150 T N -0.770 113.672 114.554 -0.187 0.000 2.812 150 T HA -0.066 4.284 4.350 0.000 0.000 0.264 150 T C 1.282 175.587 174.700 -0.659 0.000 1.042 150 T CA 1.311 63.096 62.100 -0.524 0.000 1.140 150 T CB -0.134 68.214 68.868 -0.866 0.000 0.870 150 T HN 0.126 nan 8.240 nan 0.000 0.445 151 F N -0.484 119.347 119.950 -0.198 0.000 2.721 151 F HA 0.412 4.940 4.527 0.000 0.000 0.301 151 F C -0.017 175.540 175.800 -0.405 0.000 1.096 151 F CA -0.809 56.995 58.000 -0.326 0.000 1.308 151 F CB 0.224 38.917 39.000 -0.511 0.000 1.086 151 F HN 0.023 nan 8.300 nan 0.000 0.587 152 F N 0.880 120.857 119.950 0.045 0.000 2.451 152 F HA 0.393 4.920 4.527 0.000 0.000 0.367 152 F C -1.846 173.943 175.800 -0.018 0.000 1.100 152 F CA -2.899 55.123 58.000 0.036 0.000 1.171 152 F CB 0.667 39.726 39.000 0.099 0.000 1.405 152 F HN -0.200 nan 8.300 nan 0.000 0.482 153 P HA -0.231 nan 4.420 nan 0.000 0.217 153 P C 1.811 179.112 177.300 0.001 0.000 1.148 153 P CA 1.811 64.904 63.100 -0.010 0.000 0.828 153 P CB 0.149 31.817 31.700 -0.053 0.000 0.783 154 S N -0.044 115.670 115.700 0.023 0.000 2.419 154 S HA -0.175 4.295 4.470 0.000 0.000 0.235 154 S C 1.804 176.378 174.600 -0.043 0.000 1.019 154 S CA 1.405 59.599 58.200 -0.011 0.000 0.982 154 S CB -1.617 61.586 63.200 0.005 0.000 0.789 154 S HN 0.355 nan 8.310 nan 0.000 0.490 155 I N -1.684 118.890 120.570 0.006 0.000 3.578 155 I HA 0.270 4.440 4.170 0.000 0.000 0.295 155 I C 2.229 178.318 176.117 -0.048 0.000 1.280 155 I CA -0.193 61.088 61.300 -0.032 0.000 1.347 155 I CB -0.210 37.804 38.000 0.024 0.000 1.051 155 I HN 0.019 nan 8.210 nan 0.000 0.460 156 R N 1.842 122.321 120.500 -0.036 0.000 2.120 156 R HA -0.081 4.260 4.340 0.000 0.000 0.234 156 R C 2.130 178.397 176.300 -0.055 0.000 1.123 156 R CA 1.675 57.751 56.100 -0.040 0.000 0.975 156 R CB -0.362 29.912 30.300 -0.042 0.000 0.866 156 R HN 0.623 nan 8.270 nan 0.000 0.446 157 S N -0.212 115.435 115.700 -0.089 0.000 2.605 157 S HA 0.143 4.613 4.470 0.000 0.000 0.217 157 S C 1.162 175.670 174.600 -0.152 0.000 0.958 157 S CA -0.087 58.057 58.200 -0.093 0.000 0.919 157 S CB 0.367 63.510 63.200 -0.094 0.000 0.780 157 S HN 0.203 nan 8.310 nan 0.000 0.507 158 K N 0.465 120.748 120.400 -0.196 0.000 2.380 158 K HA 0.307 4.627 4.320 0.000 0.000 0.198 158 K C -0.569 176.038 176.600 0.010 0.000 1.070 158 K CA 0.081 56.221 56.287 -0.245 0.000 1.040 158 K CB 1.032 33.251 32.500 -0.469 0.000 0.903 158 K HN 0.205 nan 8.250 nan 0.000 0.549 159 V N 3.468 123.382 119.914 0.000 0.000 2.370 159 V HA 0.006 4.126 4.120 0.000 0.000 0.283 159 V C 0.426 176.536 176.094 0.027 0.000 1.023 159 V CA -0.401 61.915 62.300 0.027 0.000 0.857 159 V CB 1.392 33.221 31.823 0.011 0.000 0.985 159 V HN 0.266 nan 8.190 nan 0.000 0.443 160 D N 4.580 125.006 120.400 0.042 0.000 2.333 160 D HA -0.003 4.637 4.640 0.000 0.000 0.208 160 D C 0.638 176.945 176.300 0.012 0.000 0.984 160 D CA 0.279 54.300 54.000 0.035 0.000 0.873 160 D CB 0.597 41.430 40.800 0.056 0.000 0.935 160 D HN 0.676 nan 8.370 nan 0.000 0.521 161 R N -1.607 118.891 120.500 -0.002 0.000 2.709 161 R HA 0.510 4.850 4.340 0.000 0.000 0.270 161 R C -2.237 174.036 176.300 -0.045 0.000 1.038 161 R CA -1.047 55.038 56.100 -0.026 0.000 0.872 161 R CB 0.511 30.793 30.300 -0.030 0.000 1.259 161 R HN 0.032 nan 8.270 nan 0.000 0.473 162 L N 1.861 123.048 121.223 -0.060 0.000 2.381 162 L HA 0.593 4.933 4.340 0.000 0.000 0.274 162 L C -1.378 175.417 176.870 -0.126 0.000 0.988 162 L CA -0.751 54.047 54.840 -0.070 0.000 0.824 162 L CB 1.979 44.022 42.059 -0.027 0.000 1.263 162 L HN 0.853 nan 8.230 nan 0.000 0.410 163 M N 5.799 125.281 119.600 -0.197 0.000 2.023 163 M HA 0.769 5.249 4.480 0.000 0.000 0.325 163 M C -1.152 174.896 176.300 -0.420 0.000 0.963 163 M CA -0.423 54.662 55.300 -0.359 0.000 0.928 163 M CB 0.947 33.291 32.600 -0.427 0.000 1.429 163 M HN 0.685 nan 8.290 nan 0.000 0.404 164 A N 4.752 127.350 122.820 -0.369 0.000 2.271 164 A HA 0.775 5.095 4.320 0.000 0.000 0.317 164 A C -1.450 175.942 177.584 -0.321 0.000 1.245 164 A CA -0.413 51.493 52.037 -0.218 0.000 0.857 164 A CB 0.199 19.191 19.000 -0.014 0.000 1.175 164 A HN 0.717 nan 8.150 nan 0.000 0.512 165 F N 1.952 121.958 119.950 0.094 0.000 2.415 165 F HA 0.517 5.044 4.527 0.000 0.000 0.348 165 F C 1.166 177.105 175.800 0.232 0.000 1.119 165 F CA 0.423 58.528 58.000 0.175 0.000 1.069 165 F CB 1.720 40.833 39.000 0.188 0.000 1.124 165 F HN 0.984 nan 8.300 nan 0.000 0.472 166 A N 3.015 126.053 122.820 0.364 0.000 2.704 166 A HA -0.178 4.142 4.320 0.000 0.000 0.299 166 A C -2.485 175.126 177.584 0.045 0.000 1.507 166 A CA -0.250 51.939 52.037 0.253 0.000 0.776 166 A CB -2.203 16.969 19.000 0.286 0.000 1.027 166 A HN 0.359 nan 8.150 nan 0.000 0.475 167 P HA 0.304 nan 4.420 nan 0.000 0.271 167 P C -0.581 176.414 177.300 -0.509 0.000 1.216 167 P CA 0.214 63.051 63.100 -0.439 0.000 0.776 167 P CB 0.758 31.949 31.700 -0.847 0.000 0.881 168 D N 2.364 122.513 120.400 -0.418 0.000 2.772 168 D HA 0.050 4.690 4.640 0.000 0.000 0.273 168 D C 0.376 176.571 176.300 -0.174 0.000 1.233 168 D CA -0.723 53.126 54.000 -0.252 0.000 0.984 168 D CB -0.510 40.201 40.800 -0.148 0.000 1.000 168 D HN 0.206 nan 8.370 nan 0.000 0.514 169 Y N 0.970 121.268 120.300 -0.003 0.000 2.333 169 Y HA -0.033 4.517 4.550 0.000 0.000 0.290 169 Y C 1.923 177.849 175.900 0.043 0.000 1.144 169 Y CA 0.770 58.889 58.100 0.031 0.000 1.228 169 Y CB -0.109 38.362 38.460 0.017 0.000 0.985 169 Y HN 0.107 nan 8.280 nan 0.000 0.542 170 K N -0.062 120.424 120.400 0.144 0.000 2.372 170 K HA 0.317 4.637 4.320 0.000 0.000 0.200 170 K C 0.989 177.621 176.600 0.054 0.000 1.022 170 K CA 0.429 56.776 56.287 0.099 0.000 1.125 170 K CB 0.257 32.797 32.500 0.067 0.000 0.855 170 K HN 0.354 nan 8.250 nan 0.000 0.524 171 G N 1.121 109.937 108.800 0.027 0.000 2.593 171 G HA2 -0.274 3.686 3.960 0.000 0.000 0.237 171 G HA3 -0.274 3.686 3.960 0.000 0.000 0.237 171 G C -0.476 174.402 174.900 -0.037 0.000 1.312 171 G CA -0.121 44.973 45.100 -0.009 0.000 0.896 171 G HN 0.191 nan 8.290 nan 0.000 0.574 172 T N -1.682 112.842 114.554 -0.050 0.000 2.909 172 T HA 0.600 4.950 4.350 0.000 0.000 0.299 172 T C 1.277 175.945 174.700 -0.054 0.000 1.073 172 T CA 0.719 62.782 62.100 -0.062 0.000 0.999 172 T CB 1.520 70.328 68.868 -0.101 0.000 1.098 172 T HN 2.026 nan 8.240 nan 0.000 0.477 173 V N 2.776 122.664 119.914 -0.043 0.000 3.608 173 V HA 0.486 4.606 4.120 0.000 0.000 0.269 173 V C 0.784 176.847 176.094 -0.053 0.000 1.245 173 V CA 0.337 62.614 62.300 -0.038 0.000 1.138 173 V CB -0.678 31.133 31.823 -0.021 0.000 0.841 173 V HN 0.689 nan 8.190 nan 0.000 0.451 174 L N 3.029 124.212 121.223 -0.066 0.000 2.433 174 L HA 0.674 5.014 4.340 0.000 0.000 0.284 174 L C 0.361 177.173 176.870 -0.096 0.000 1.120 174 L CA 0.875 55.670 54.840 -0.075 0.000 0.879 174 L CB -0.288 41.723 42.059 -0.081 0.000 1.232 174 L HN 0.605 nan 8.230 nan 0.000 0.454 183 V N 0.052 119.998 119.914 0.053 0.000 2.681 183 V HA 0.501 4.621 4.120 0.000 0.000 0.306 183 V C 0.194 176.322 176.094 0.057 0.000 1.077 183 V CA 1.037 63.427 62.300 0.150 0.000 1.224 183 V CB -0.279 31.616 31.823 0.118 0.000 0.879 183 V HN 1.254 nan 8.190 nan 0.000 0.494 184 S N 2.811 118.598 115.700 0.146 0.000 2.651 184 S HA 0.857 5.327 4.470 0.000 0.000 0.279 184 S C 0.067 174.776 174.600 0.183 0.000 1.148 184 S CA -0.267 57.924 58.200 -0.015 0.000 0.837 184 S CB 1.715 64.672 63.200 -0.405 0.000 1.138 184 S HN 1.609 nan 8.310 nan 0.000 0.478 185 A N 1.665 124.540 122.820 0.090 0.000 2.466 185 A HA 0.449 4.769 4.320 0.000 0.000 0.238 185 A C -1.777 175.950 177.584 0.239 0.000 1.074 185 A CA -0.848 51.268 52.037 0.131 0.000 0.774 185 A CB -0.687 18.348 19.000 0.058 0.000 1.015 185 A HN 0.544 nan 8.150 nan 0.000 0.498 186 P HA -0.232 nan 4.420 nan 0.000 0.215 186 P C 1.772 179.166 177.300 0.156 0.000 1.163 186 P CA 2.520 65.724 63.100 0.173 0.000 0.894 186 P CB 0.012 31.751 31.700 0.065 0.000 0.791 187 S N -1.718 114.027 115.700 0.075 0.000 2.481 187 S HA -0.070 4.400 4.470 0.000 0.000 0.231 187 S C 1.890 176.502 174.600 0.019 0.000 0.996 187 S CA 0.948 59.163 58.200 0.025 0.000 0.942 187 S CB -1.489 61.703 63.200 -0.014 0.000 0.768 187 S HN -0.059 nan 8.310 nan 0.000 0.520 188 V N 0.040 119.968 119.914 0.023 0.000 2.453 188 V HA -0.044 4.076 4.120 0.000 0.000 0.247 188 V C 2.169 178.224 176.094 -0.064 0.000 1.048 188 V CA 1.396 63.658 62.300 -0.062 0.000 1.049 188 V CB -0.998 30.752 31.823 -0.122 0.000 0.672 188 V HN 0.581 nan 8.190 nan 0.000 0.457 189 W N 0.436 121.709 121.300 -0.044 0.000 2.358 189 W HA -0.178 4.482 4.660 0.000 0.000 0.303 189 W C 2.684 179.179 176.519 -0.040 0.000 1.208 189 W CA 1.548 58.871 57.345 -0.036 0.000 1.274 189 W CB -0.355 29.087 29.460 -0.030 0.000 1.138 189 W HN 0.223 nan 8.180 nan 0.000 0.515 190 Q N -0.363 119.547 119.800 0.184 0.000 2.224 190 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 190 Q C 1.807 177.823 176.000 0.026 0.000 0.970 190 Q CA 1.116 56.962 55.803 0.071 0.000 0.865 190 Q CB -0.326 28.404 28.738 -0.013 0.000 0.922 190 Q HN 0.465 nan 8.270 nan 0.000 0.445 191 Q N -0.090 119.710 119.800 -0.001 0.000 2.403 191 Q HA 0.055 4.395 4.340 0.000 0.000 0.203 191 Q C -0.181 175.797 176.000 -0.036 0.000 0.932 191 Q CA 0.221 56.004 55.803 -0.033 0.000 0.945 191 Q CB 0.595 29.290 28.738 -0.072 0.000 1.045 191 Q HN 0.121 nan 8.270 nan 0.000 0.511 192 T N 1.687 116.228 114.554 -0.021 0.000 2.832 192 T HA 0.114 4.464 4.350 0.000 0.000 0.296 192 T C 0.168 174.872 174.700 0.006 0.000 0.968 192 T CA -0.202 61.877 62.100 -0.035 0.000 1.107 192 T CB 1.223 70.056 68.868 -0.059 0.000 0.916 192 T HN 0.019 nan 8.240 nan 0.000 0.517 193 T N 3.107 117.660 114.554 -0.002 0.000 2.934 193 T HA 0.361 4.711 4.350 0.000 0.000 0.306 193 T C 1.517 176.241 174.700 0.039 0.000 1.042 193 T CA 1.082 63.195 62.100 0.022 0.000 1.145 193 T CB 0.230 69.105 68.868 0.012 0.000 0.982 193 T HN 0.994 nan 8.240 nan 0.000 0.544 194 G N 2.545 111.381 108.800 0.059 0.000 2.176 194 G HA2 -0.281 3.679 3.960 0.000 0.000 0.232 194 G HA3 -0.281 3.679 3.960 0.000 0.000 0.232 194 G C 0.417 175.370 174.900 0.088 0.000 0.986 194 G CA 0.127 45.268 45.100 0.069 0.000 0.643 194 G HN 1.205 nan 8.290 nan 0.000 0.522 195 S N 0.180 115.937 115.700 0.095 0.000 2.584 195 S HA 0.652 5.122 4.470 0.000 0.000 0.270 195 S C 1.821 176.490 174.600 0.114 0.000 1.346 195 S CA 0.585 58.853 58.200 0.114 0.000 1.018 195 S CB 1.625 64.892 63.200 0.111 0.000 0.899 195 S HN 1.732 nan 8.310 nan 0.000 0.542 196 A N 1.467 124.352 122.820 0.109 0.000 1.933 196 A HA -0.011 4.309 4.320 0.000 0.000 0.218 196 A C 2.060 179.736 177.584 0.155 0.000 1.175 196 A CA 1.446 53.552 52.037 0.115 0.000 0.628 196 A CB -0.972 18.079 19.000 0.085 0.000 0.814 196 A HN 0.954 nan 8.150 nan 0.000 0.444 197 L N 0.180 121.472 121.223 0.115 0.000 2.017 197 L HA -0.160 4.180 4.340 0.000 0.000 0.208 197 L C 2.856 179.881 176.870 0.259 0.000 1.073 197 L CA 2.624 57.531 54.840 0.111 0.000 0.745 197 L CB -0.551 41.440 42.059 -0.114 0.000 0.894 197 L HN 0.572 nan 8.230 nan 0.000 0.432 198 T N -5.031 109.635 114.554 0.186 0.000 2.867 198 T HA -0.141 4.209 4.350 0.000 0.000 0.268 198 T C 1.730 176.571 174.700 0.234 0.000 1.057 198 T CA 1.528 63.759 62.100 0.218 0.000 1.136 198 T CB -0.928 68.028 68.868 0.145 0.000 0.874 198 T HN 0.337 nan 8.240 nan 0.000 0.466 199 T N 2.156 116.832 114.554 0.205 0.000 2.708 199 T HA 0.100 4.450 4.350 0.000 0.000 0.266 199 T C 2.497 177.339 174.700 0.236 0.000 1.037 199 T CA 1.278 63.491 62.100 0.188 0.000 1.146 199 T CB -0.810 68.151 68.868 0.154 0.000 0.865 199 T HN 0.595 nan 8.240 nan 0.000 0.435 200 A N 1.280 124.285 122.820 0.308 0.000 1.902 200 A HA -0.032 4.288 4.320 0.000 0.000 0.217 200 A C 2.251 180.062 177.584 0.380 0.000 1.181 200 A CA 1.394 53.649 52.037 0.363 0.000 0.623 200 A CB -0.863 18.414 19.000 0.462 0.000 0.818 200 A HN 0.412 nan 8.150 nan 0.000 0.443 201 L N -0.068 121.447 121.223 0.487 0.000 2.012 201 L HA -0.158 4.182 4.340 0.000 0.000 0.210 201 L C 2.493 179.460 176.870 0.161 0.000 1.073 201 L CA 2.555 57.600 54.840 0.342 0.000 0.748 201 L CB -0.584 41.764 42.059 0.482 0.000 0.891 201 L HN 0.486 nan 8.230 nan 0.000 0.431 202 R N -0.686 119.925 120.500 0.186 0.000 2.073 202 R HA -0.174 4.166 4.340 0.000 0.000 0.234 202 R C 1.949 178.319 176.300 0.116 0.000 1.134 202 R CA 1.776 57.958 56.100 0.137 0.000 0.952 202 R CB -0.304 30.085 30.300 0.147 0.000 0.850 202 R HN 0.448 nan 8.270 nan 0.000 0.433 203 N N 0.397 119.185 118.700 0.146 0.000 2.381 203 N HA -0.099 4.641 4.740 0.000 0.000 0.182 203 N C 1.071 176.648 175.510 0.112 0.000 1.025 203 N CA 1.266 54.411 53.050 0.158 0.000 0.888 203 N CB -0.063 38.552 38.487 0.213 0.000 0.965 203 N HN 0.324 nan 8.380 nan 0.000 0.438 204 A N -0.537 122.306 122.820 0.039 0.000 2.251 204 A HA 0.465 4.785 4.320 0.000 0.000 0.209 204 A C 1.435 178.913 177.584 -0.177 0.000 1.187 204 A CA 0.661 52.628 52.037 -0.116 0.000 0.823 204 A CB -0.195 18.666 19.000 -0.232 0.000 0.846 204 A HN 0.278 nan 8.150 nan 0.000 0.486 205 G N -2.065 106.686 108.800 -0.082 0.000 2.159 205 G HA2 -0.142 3.818 3.960 0.000 0.000 0.227 205 G HA3 -0.142 3.818 3.960 0.000 0.000 0.227 205 G C 1.132 175.981 174.900 -0.085 0.000 0.986 205 G CA 0.311 45.368 45.100 -0.073 0.000 0.651 205 G HN 1.246 nan 8.290 nan 0.000 0.523 206 G N 0.050 108.786 108.800 -0.107 0.000 2.625 206 G HA2 0.212 4.172 3.960 0.000 0.000 0.214 206 G HA3 0.212 4.172 3.960 0.000 0.000 0.214 206 G C 1.358 176.200 174.900 -0.097 0.000 1.132 206 G CA 0.904 45.934 45.100 -0.117 0.000 0.782 206 G HN 0.631 nan 8.290 nan 0.000 0.538 207 L N 0.839 122.053 121.223 -0.015 0.000 2.629 207 L HA 0.182 4.522 4.340 0.000 0.000 0.230 207 L C 0.325 177.216 176.870 0.034 0.000 1.151 207 L CA 0.073 54.893 54.840 -0.034 0.000 0.924 207 L CB 0.063 42.161 42.059 0.065 0.000 1.137 207 L HN -0.014 nan 8.230 nan 0.000 0.457 208 T N 0.410 114.997 114.554 0.055 0.000 2.823 208 T HA 0.274 4.624 4.350 0.000 0.000 0.279 208 T C -0.158 174.515 174.700 -0.045 0.000 0.998 208 T CA -0.568 61.594 62.100 0.104 0.000 0.994 208 T CB 1.728 70.668 68.868 0.120 0.000 0.960 208 T HN 0.218 nan 8.240 nan 0.000 0.448 209 Q N 2.774 122.539 119.800 -0.059 0.000 2.395 209 Q HA 0.311 4.651 4.340 0.000 0.000 0.271 209 Q C 0.088 176.046 176.000 -0.071 0.000 1.026 209 Q CA 0.064 55.809 55.803 -0.097 0.000 0.900 209 Q CB 0.583 29.269 28.738 -0.086 0.000 1.266 209 Q HN 0.680 nan 8.270 nan 0.000 0.430 210 I N 1.204 121.727 120.570 -0.078 0.000 3.300 210 I HA 0.083 4.253 4.170 0.000 0.000 0.279 210 I C 0.452 176.539 176.117 -0.050 0.000 1.172 210 I CA 0.086 61.345 61.300 -0.068 0.000 1.431 210 I CB 1.126 39.078 38.000 -0.079 0.000 1.240 210 I HN 0.669 nan 8.210 nan 0.000 0.453 211 V N -2.455 117.432 119.914 -0.045 0.000 3.103 211 V HA 0.587 4.707 4.120 0.000 0.000 0.318 211 V C -2.779 173.293 176.094 -0.037 0.000 1.114 211 V CA -2.680 59.600 62.300 -0.033 0.000 1.020 211 V CB 0.846 32.654 31.823 -0.024 0.000 1.085 211 V HN -0.141 nan 8.190 nan 0.000 0.446 212 P HA 0.267 nan 4.420 nan 0.000 0.262 212 P C -0.508 176.764 177.300 -0.046 0.000 1.199 212 P CA 0.801 63.882 63.100 -0.033 0.000 0.763 212 P CB 0.162 31.849 31.700 -0.023 0.000 0.790 213 T N 2.560 117.080 114.554 -0.057 0.000 2.893 213 T HA 0.511 4.861 4.350 0.000 0.000 0.293 213 T C -0.449 174.203 174.700 -0.080 0.000 1.027 213 T CA -0.482 61.576 62.100 -0.070 0.000 0.988 213 T CB 1.318 70.143 68.868 -0.072 0.000 1.043 213 T HN 0.087 nan 8.240 nan 0.000 0.461 214 T N 3.834 118.326 114.554 -0.103 0.000 2.812 214 T HA 0.484 4.834 4.350 0.000 0.000 0.282 214 T C -0.513 174.106 174.700 -0.136 0.000 0.990 214 T CA -0.916 61.114 62.100 -0.118 0.000 0.960 214 T CB 0.643 69.418 68.868 -0.155 0.000 0.948 214 T HN 0.416 nan 8.240 nan 0.000 0.438 215 N N 2.974 121.640 118.700 -0.057 0.000 2.443 215 N HA 0.414 5.154 4.740 0.000 0.000 0.269 215 N C -1.367 174.218 175.510 0.124 0.000 0.985 215 N CA -0.608 52.455 53.050 0.021 0.000 0.921 215 N CB 2.255 40.811 38.487 0.114 0.000 1.195 215 N HN 0.383 nan 8.380 nan 0.000 0.492 216 L N 4.328 125.580 121.223 0.048 0.000 2.287 216 L HA 0.515 4.855 4.340 0.000 0.000 0.287 216 L C -1.152 175.961 176.870 0.406 0.000 1.022 216 L CA -0.485 54.458 54.840 0.172 0.000 0.814 216 L CB 0.187 42.301 42.059 0.093 0.000 1.217 216 L HN 0.480 nan 8.230 nan 0.000 0.420 217 Y N 1.626 122.049 120.300 0.206 0.000 2.689 217 Y HA 0.820 5.370 4.550 0.000 0.000 0.333 217 Y C -1.054 174.982 175.900 0.227 0.000 1.190 217 Y CA -1.363 56.867 58.100 0.217 0.000 1.063 217 Y CB 1.206 39.764 38.460 0.163 0.000 1.294 217 Y HN 0.464 nan 8.280 nan 0.000 0.466 218 S N -0.233 115.664 115.700 0.327 0.000 2.538 218 S HA 0.670 5.140 4.470 0.000 0.000 0.288 218 S C 0.488 175.214 174.600 0.210 0.000 1.108 218 S CA -0.145 58.165 58.200 0.183 0.000 0.971 218 S CB 1.467 64.769 63.200 0.170 0.000 1.041 218 S HN 1.366 nan 8.310 nan 0.000 0.483 219 A N 2.614 125.513 122.820 0.131 0.000 2.070 219 A HA 0.013 4.333 4.320 0.000 0.000 0.220 219 A C 1.682 179.329 177.584 0.104 0.000 1.159 219 A CA 1.945 54.061 52.037 0.132 0.000 0.656 219 A CB -0.978 18.075 19.000 0.088 0.000 0.800 219 A HN 1.118 nan 8.150 nan 0.000 0.453 220 T N -2.240 112.364 114.554 0.084 0.000 3.244 220 T HA 0.149 4.499 4.350 0.000 0.000 0.254 220 T C 0.102 174.846 174.700 0.074 0.000 1.024 220 T CA -0.132 62.001 62.100 0.056 0.000 0.920 220 T CB -0.287 68.590 68.868 0.016 0.000 1.042 220 T HN 0.290 nan 8.240 nan 0.000 0.572 221 D N 3.157 123.629 120.400 0.120 0.000 2.450 221 D HA -0.045 4.595 4.640 0.000 0.000 0.247 221 D C 1.201 177.542 176.300 0.069 0.000 1.162 221 D CA 0.083 54.173 54.000 0.149 0.000 0.879 221 D CB 0.952 41.877 40.800 0.208 0.000 1.163 221 D HN 0.543 nan 8.370 nan 0.000 0.472 222 E N 4.713 124.943 120.200 0.050 0.000 2.479 222 E HA -0.057 4.293 4.350 0.000 0.000 0.193 222 E C 0.824 177.376 176.600 -0.080 0.000 1.049 222 E CA 0.141 56.536 56.400 -0.007 0.000 0.870 222 E CB 0.243 29.946 29.700 0.005 0.000 0.944 222 E HN 0.436 nan 8.360 nan 0.000 0.492 223 I N 0.455 120.924 120.570 -0.168 0.000 3.565 223 I HA 0.121 4.291 4.170 0.000 0.000 0.287 223 I C 0.648 176.602 176.117 -0.272 0.000 1.193 223 I CA 0.231 61.335 61.300 -0.327 0.000 1.402 223 I CB 0.361 37.904 38.000 -0.761 0.000 1.284 223 I HN -0.160 nan 8.210 nan 0.000 0.454 224 V N 3.862 123.648 119.914 -0.214 0.000 2.347 224 V HA 0.482 4.602 4.120 0.000 0.000 0.280 224 V C -0.316 175.761 176.094 -0.029 0.000 1.021 224 V CA -0.387 61.846 62.300 -0.111 0.000 0.847 224 V CB 1.559 33.347 31.823 -0.060 0.000 0.990 224 V HN 0.270 nan 8.190 nan 0.000 0.444 225 Q N 5.131 124.912 119.800 -0.032 0.000 2.462 225 Q HA 0.514 4.854 4.340 0.000 0.000 0.285 225 Q C -2.878 173.118 176.000 -0.007 0.000 1.035 225 Q CA -1.769 54.033 55.803 -0.000 0.000 0.799 225 Q CB 3.422 32.160 28.738 -0.000 0.000 1.452 225 Q HN 0.397 nan 8.270 nan 0.000 0.404 226 P HA 0.264 nan 4.420 nan 0.000 0.284 226 P C -0.424 176.909 177.300 0.055 0.000 1.253 226 P CA -0.170 62.949 63.100 0.032 0.000 0.800 226 P CB 1.242 32.959 31.700 0.029 0.000 0.961 227 Q N 1.427 121.293 119.800 0.110 0.000 2.028 227 Q HA 0.102 4.442 4.340 0.000 0.000 0.207 227 Q C 1.225 177.385 176.000 0.266 0.000 0.776 227 Q CA 0.141 56.078 55.803 0.224 0.000 1.015 227 Q CB 0.655 29.565 28.738 0.288 0.000 1.215 227 Q HN 0.422 nan 8.270 nan 0.000 0.445 228 V N -3.162 116.847 119.914 0.158 0.000 3.406 228 V HA 0.137 4.257 4.120 0.000 0.000 0.263 228 V C 1.561 177.722 176.094 0.113 0.000 1.172 228 V CA 1.003 63.377 62.300 0.123 0.000 1.140 228 V CB 0.186 32.057 31.823 0.079 0.000 0.784 228 V HN 0.008 nan 8.190 nan 0.000 0.467 229 S N 0.758 116.530 115.700 0.120 0.000 2.528 229 S HA 0.077 4.547 4.470 0.000 0.000 0.219 229 S C 1.089 175.757 174.600 0.113 0.000 0.985 229 S CA 0.645 58.901 58.200 0.093 0.000 0.914 229 S CB -0.756 62.480 63.200 0.059 0.000 0.776 229 S HN 0.864 nan 8.310 nan 0.000 0.526 230 N N 1.547 120.357 118.700 0.184 0.000 2.725 230 N HA -0.210 4.530 4.740 0.000 0.000 0.251 230 N C -0.440 175.184 175.510 0.190 0.000 1.031 230 N CA 0.449 53.625 53.050 0.210 0.000 0.720 230 N CB -0.887 37.675 38.487 0.125 0.000 0.930 230 N HN 0.558 nan 8.380 nan 0.000 0.543 231 S N -1.949 113.830 115.700 0.132 0.000 2.672 231 S HA 0.525 4.995 4.470 0.000 0.000 0.271 231 S C -2.659 171.610 174.600 -0.552 0.000 1.171 231 S CA -0.864 57.265 58.200 -0.117 0.000 0.817 231 S CB 1.858 65.014 63.200 -0.073 0.000 1.150 231 S HN -0.144 nan 8.310 nan 0.000 0.478 232 P HA 0.079 nan 4.420 nan 0.000 0.223 232 P C 1.183 178.236 177.300 -0.411 0.000 1.144 232 P CA 0.836 63.287 63.100 -1.083 0.000 0.783 232 P CB -0.133 31.223 31.700 -0.573 0.000 0.771 233 L N -1.601 119.493 121.223 -0.216 0.000 2.291 233 L HA -0.041 4.299 4.340 0.000 0.000 0.214 233 L C 0.505 177.347 176.870 -0.047 0.000 1.120 233 L CA 0.578 55.369 54.840 -0.082 0.000 0.799 233 L CB -0.767 41.273 42.059 -0.033 0.000 0.925 233 L HN -0.020 nan 8.230 nan 0.000 0.446 234 D N -0.467 119.909 120.400 -0.041 0.000 2.414 234 D HA -0.055 4.585 4.640 0.000 0.000 0.242 234 D C 1.123 177.386 176.300 -0.062 0.000 1.129 234 D CA 0.219 54.212 54.000 -0.013 0.000 0.885 234 D CB 1.667 42.499 40.800 0.053 0.000 1.198 234 D HN -0.174 nan 8.370 nan 0.000 0.437 235 S N 0.876 116.529 115.700 -0.079 0.000 2.399 235 S HA -0.141 4.329 4.470 0.000 0.000 0.231 235 S C 1.604 176.156 174.600 -0.081 0.000 1.022 235 S CA 1.081 59.246 58.200 -0.058 0.000 0.983 235 S CB 0.119 63.281 63.200 -0.063 0.000 0.803 235 S HN 0.379 nan 8.310 nan 0.000 0.480 236 S N -0.102 115.411 115.700 -0.311 0.000 2.593 236 S HA 0.204 4.674 4.470 0.000 0.000 0.217 236 S C -0.015 174.549 174.600 -0.060 0.000 0.966 236 S CA -0.331 57.668 58.200 -0.334 0.000 0.914 236 S CB -0.168 62.570 63.200 -0.770 0.000 0.776 236 S HN 0.633 nan 8.310 nan 0.000 0.523 237 Y N 2.042 122.236 120.300 -0.178 0.000 2.335 237 Y HA 0.483 5.034 4.550 0.000 0.000 0.331 237 Y C -0.438 175.333 175.900 -0.215 0.000 1.094 237 Y CA -0.565 57.449 58.100 -0.142 0.000 1.253 237 Y CB 0.348 38.702 38.460 -0.176 0.000 1.203 237 Y HN 0.026 nan 8.280 nan 0.000 0.508 238 L N 6.744 127.746 121.223 -0.369 0.000 2.385 238 L HA 0.366 4.706 4.340 0.000 0.000 0.273 238 L C -0.985 175.663 176.870 -0.369 0.000 0.990 238 L CA -1.004 53.620 54.840 -0.360 0.000 0.821 238 L CB 1.308 43.157 42.059 -0.351 0.000 1.279 238 L HN 0.493 nan 8.230 nan 0.000 0.412 239 F N 3.378 123.356 119.950 0.046 0.000 2.572 239 F HA 0.079 4.606 4.527 0.000 0.000 0.370 239 F C 1.368 177.149 175.800 -0.031 0.000 1.103 239 F CA 0.405 58.455 58.000 0.084 0.000 1.286 239 F CB 0.065 39.123 39.000 0.096 0.000 1.105 239 F HN 0.619 nan 8.300 nan 0.000 0.583 240 N N -0.610 118.187 118.700 0.162 0.000 2.936 240 N HA -0.156 4.584 4.740 0.000 0.000 0.236 240 N C 0.329 175.823 175.510 -0.027 0.000 0.930 240 N CA 0.995 54.081 53.050 0.059 0.000 0.966 240 N CB -1.404 37.117 38.487 0.056 0.000 1.090 240 N HN 0.808 nan 8.380 nan 0.000 0.592 241 G N 0.293 109.027 108.800 -0.110 0.000 2.580 241 G HA2 0.430 4.390 3.960 0.000 0.000 0.278 241 G HA3 0.430 4.390 3.960 0.000 0.000 0.278 241 G C 0.089 174.908 174.900 -0.135 0.000 1.212 241 G CA -0.227 44.790 45.100 -0.138 0.000 0.939 241 G HN 0.104 nan 8.290 nan 0.000 0.513 242 K N 1.083 121.428 120.400 -0.092 0.000 2.257 242 K HA 0.162 4.482 4.320 0.000 0.000 0.270 242 K C -0.400 176.170 176.600 -0.049 0.000 1.098 242 K CA -0.489 55.769 56.287 -0.047 0.000 0.943 242 K CB -0.408 32.084 32.500 -0.013 0.000 1.316 242 K HN 0.343 nan 8.250 nan 0.000 0.447 243 N N 3.645 122.301 118.700 -0.073 0.000 2.420 243 N HA 0.158 4.898 4.740 0.000 0.000 0.249 243 N C -1.099 174.485 175.510 0.123 0.000 1.033 243 N CA -0.356 52.702 53.050 0.014 0.000 0.944 243 N CB 1.621 39.987 38.487 -0.201 0.000 1.113 243 N HN 0.138 nan 8.380 nan 0.000 0.502 244 V N 2.657 122.649 119.914 0.129 0.000 2.284 244 V HA 0.174 4.294 4.120 0.000 0.000 0.274 244 V C 0.395 176.384 176.094 -0.174 0.000 1.023 244 V CA -0.731 61.599 62.300 0.049 0.000 0.808 244 V CB 1.153 32.995 31.823 0.031 0.000 1.035 244 V HN 0.546 nan 8.190 nan 0.000 0.445 245 Q N 3.075 122.652 119.800 -0.372 0.000 2.295 245 Q HA 0.415 4.755 4.340 0.000 0.000 0.259 245 Q C 1.269 177.153 176.000 -0.194 0.000 0.976 245 Q CA 0.230 55.597 55.803 -0.727 0.000 0.923 245 Q CB 1.783 30.192 28.738 -0.548 0.000 1.185 245 Q HN 0.823 nan 8.270 nan 0.000 0.410 246 A N 4.085 126.864 122.820 -0.068 0.000 1.917 246 A HA -0.278 4.042 4.320 0.000 0.000 0.219 246 A C 1.658 179.178 177.584 -0.106 0.000 1.182 246 A CA 1.814 53.857 52.037 0.010 0.000 0.633 246 A CB -0.192 18.946 19.000 0.231 0.000 0.819 246 A HN 0.839 nan 8.150 nan 0.000 0.448 247 Q N -0.471 119.324 119.800 -0.008 0.000 2.291 247 Q HA 0.146 4.486 4.340 0.000 0.000 0.205 247 Q C 2.139 178.122 176.000 -0.029 0.000 0.970 247 Q CA 1.262 57.066 55.803 0.002 0.000 0.876 247 Q CB -0.595 28.167 28.738 0.040 0.000 0.935 247 Q HN 0.678 nan 8.270 nan 0.000 0.455 248 A N -0.333 122.472 122.820 -0.025 0.000 1.969 248 A HA -0.103 4.217 4.320 0.000 0.000 0.218 248 A C 2.072 179.658 177.584 0.004 0.000 1.169 248 A CA 1.408 53.449 52.037 0.006 0.000 0.635 248 A CB -0.257 18.762 19.000 0.032 0.000 0.810 248 A HN 0.240 nan 8.150 nan 0.000 0.445 249 V N -1.930 117.971 119.914 -0.021 0.000 2.575 249 V HA -0.136 3.985 4.120 0.000 0.000 0.242 249 V C 2.081 178.087 176.094 -0.147 0.000 1.045 249 V CA 1.615 63.906 62.300 -0.016 0.000 1.065 249 V CB -0.341 31.548 31.823 0.110 0.000 0.717 249 V HN 0.632 nan 8.190 nan 0.000 0.467 250 c N 0.300 118.713 118.600 -0.312 0.000 2.799 250 c HA 0.634 5.204 4.570 0.000 0.000 0.267 250 c C 1.317 175.313 174.090 -0.157 0.000 1.257 250 c CA -0.163 55.927 56.329 -0.397 0.000 1.702 250 c CB -1.206 40.695 42.510 -1.015 0.000 1.934 250 c HN 0.810 nan 8.230 nan 0.000 0.594 251 G N 2.102 110.859 108.800 -0.071 0.000 2.746 251 G HA2 -0.119 3.841 3.960 0.000 0.000 0.685 251 G HA3 -0.119 3.841 3.960 0.000 0.000 0.685 251 G C -1.686 173.238 174.900 0.039 0.000 1.350 251 G CA -0.138 44.958 45.100 -0.007 0.000 0.837 251 G HN 0.036 nan 8.290 nan 0.000 0.564 252 P HA -0.015 nan 4.420 nan 0.000 0.228 252 P C 1.790 179.121 177.300 0.051 0.000 1.151 252 P CA 0.925 64.052 63.100 0.044 0.000 0.770 252 P CB 0.091 31.809 31.700 0.030 0.000 0.786 253 L N -2.221 119.038 121.223 0.061 0.000 2.554 253 L HA 0.134 4.474 4.340 0.000 0.000 0.226 253 L C 1.050 177.975 176.870 0.092 0.000 1.137 253 L CA -0.108 54.766 54.840 0.057 0.000 0.863 253 L CB -0.469 41.620 42.059 0.049 0.000 0.985 253 L HN -0.105 nan 8.230 nan 0.000 0.451 254 F N 1.452 121.367 119.950 -0.058 0.000 2.413 254 F HA 0.237 4.764 4.527 0.000 0.000 0.359 254 F C 0.562 176.328 175.800 -0.056 0.000 1.122 254 F CA -0.985 56.968 58.000 -0.080 0.000 1.160 254 F CB 0.911 39.821 39.000 -0.150 0.000 1.146 254 F HN -0.208 nan 8.300 nan 0.000 0.514 255 V N 6.954 126.649 119.914 -0.366 0.000 2.804 255 V HA 0.315 4.435 4.120 0.000 0.000 0.360 255 V C 0.322 176.244 176.094 -0.286 0.000 1.282 255 V CA -0.581 61.575 62.300 -0.241 0.000 1.274 255 V CB -1.232 30.521 31.823 -0.116 0.000 1.415 255 V HN 0.608 nan 8.190 nan 0.000 0.610 256 I N 0.126 120.412 120.570 -0.474 0.000 2.752 256 I HA 0.413 4.583 4.170 0.000 0.000 0.287 256 I C 0.607 176.676 176.117 -0.080 0.000 1.188 256 I CA 0.021 61.145 61.300 -0.293 0.000 1.427 256 I CB 0.353 38.175 38.000 -0.297 0.000 1.365 256 I HN 0.493 nan 8.210 nan 0.000 0.585 257 D N 3.024 123.413 120.400 -0.018 0.000 2.507 257 D HA 0.042 4.682 4.640 0.000 0.000 0.280 257 D C 1.032 177.442 176.300 0.183 0.000 1.219 257 D CA 0.031 54.077 54.000 0.076 0.000 1.085 257 D CB 0.017 40.856 40.800 0.065 0.000 1.134 257 D HN 0.751 nan 8.370 nan 0.000 0.583 258 H N -0.815 118.340 119.070 0.142 0.000 2.319 258 H HA -0.032 4.524 4.556 0.000 0.000 0.299 258 H C 1.858 177.452 175.328 0.444 0.000 1.092 258 H CA 3.010 59.214 56.048 0.260 0.000 1.302 258 H CB -0.433 29.443 29.762 0.191 0.000 1.373 258 H HN 0.432 nan 8.280 nan 0.000 0.497 259 A N -0.420 122.577 122.820 0.294 0.000 1.970 259 A HA 0.075 4.395 4.320 0.000 0.000 0.216 259 A C 2.656 180.152 177.584 -0.146 0.000 1.170 259 A CA 1.006 53.047 52.037 0.006 0.000 0.645 259 A CB -1.063 17.925 19.000 -0.019 0.000 0.816 259 A HN 0.578 nan 8.150 nan 0.000 0.447 260 G N -0.512 108.268 108.800 -0.033 0.000 2.448 260 G HA2 -0.126 3.834 3.960 0.000 0.000 0.219 260 G HA3 -0.126 3.834 3.960 0.000 0.000 0.219 260 G C 1.658 176.560 174.900 0.003 0.000 1.127 260 G CA 1.223 46.292 45.100 -0.051 0.000 0.766 260 G HN 0.466 nan 8.290 nan 0.000 0.552 261 S N -0.094 115.653 115.700 0.079 0.000 2.419 261 S HA -0.079 4.391 4.470 0.000 0.000 0.233 261 S C 2.038 176.700 174.600 0.103 0.000 1.016 261 S CA 1.060 59.381 58.200 0.203 0.000 0.974 261 S CB -0.087 63.298 63.200 0.309 0.000 0.786 261 S HN 0.315 nan 8.310 nan 0.000 0.492 262 L N 1.489 122.601 121.223 -0.185 0.000 2.168 262 L HA 0.095 4.435 4.340 0.000 0.000 0.203 262 L C 2.253 178.895 176.870 -0.380 0.000 1.078 262 L CA 1.749 56.275 54.840 -0.524 0.000 0.780 262 L CB -0.683 40.840 42.059 -0.892 0.000 0.939 262 L HN 0.384 nan 8.230 nan 0.000 0.451 263 T N -3.291 111.091 114.554 -0.288 0.000 3.040 263 T HA 0.176 4.526 4.350 0.000 0.000 0.250 263 T C 0.974 175.584 174.700 -0.150 0.000 1.058 263 T CA 0.255 62.206 62.100 -0.250 0.000 0.988 263 T CB -0.664 68.040 68.868 -0.273 0.000 0.993 263 T HN 0.423 nan 8.240 nan 0.000 0.519 264 S N 1.014 116.692 115.700 -0.037 0.000 2.589 264 S HA 0.154 4.624 4.470 0.000 0.000 0.265 264 S C 1.305 175.975 174.600 0.117 0.000 1.342 264 S CA -0.286 57.952 58.200 0.064 0.000 1.005 264 S CB 1.220 64.532 63.200 0.188 0.000 0.909 264 S HN 0.274 nan 8.310 nan 0.000 0.555 265 Q N 0.688 120.578 119.800 0.149 0.000 2.124 265 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 265 Q C 1.571 177.731 176.000 0.266 0.000 0.977 265 Q CA 1.883 57.794 55.803 0.180 0.000 0.850 265 Q CB -0.695 28.134 28.738 0.152 0.000 0.901 265 Q HN 0.835 nan 8.270 nan 0.000 0.429 266 F N 0.297 120.350 119.950 0.171 0.000 2.095 266 F HA -0.185 4.342 4.527 0.000 0.000 0.298 266 F C 2.070 177.950 175.800 0.133 0.000 1.104 266 F CA 1.930 60.003 58.000 0.121 0.000 1.232 266 F CB -0.627 38.462 39.000 0.147 0.000 0.987 266 F HN 0.059 nan 8.300 nan 0.000 0.475 267 S N -0.701 115.130 115.700 0.218 0.000 2.382 267 S HA -0.247 4.223 4.470 0.000 0.000 0.228 267 S C 1.768 176.555 174.600 0.312 0.000 1.027 267 S CA 1.339 59.673 58.200 0.223 0.000 0.991 267 S CB -0.899 62.430 63.200 0.216 0.000 0.823 267 S HN 0.648 nan 8.310 nan 0.000 0.469 268 Y N 2.512 122.880 120.300 0.114 0.000 2.200 268 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 268 Y C 2.165 178.146 175.900 0.134 0.000 1.137 268 Y CA 0.828 58.996 58.100 0.114 0.000 1.163 268 Y CB -0.677 37.686 38.460 -0.161 0.000 0.988 268 Y HN 0.025 nan 8.280 nan 0.000 0.518 269 V N -0.742 119.081 119.914 -0.153 0.000 2.343 269 V HA -0.307 3.813 4.120 0.000 0.000 0.247 269 V C 2.387 178.326 176.094 -0.257 0.000 1.051 269 V CA 1.817 63.967 62.300 -0.251 0.000 1.036 269 V CB -0.904 30.858 31.823 -0.102 0.000 0.654 269 V HN 0.348 nan 8.190 nan 0.000 0.451 270 V N 0.811 120.497 119.914 -0.381 0.000 2.358 270 V HA -0.141 3.979 4.120 0.000 0.000 0.246 270 V C 2.623 178.631 176.094 -0.143 0.000 1.047 270 V CA 2.102 64.151 62.300 -0.420 0.000 1.035 270 V CB -1.343 30.052 31.823 -0.712 0.000 0.658 270 V HN 0.604 nan 8.190 nan 0.000 0.452 271 G N -0.364 108.473 108.800 0.062 0.000 2.418 271 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 271 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 271 G C 1.715 176.653 174.900 0.064 0.000 1.158 271 G CA 0.904 46.082 45.100 0.129 0.000 0.771 271 G HN 0.428 nan 8.290 nan 0.000 0.545 272 R N 0.311 120.816 120.500 0.009 0.000 2.081 272 R HA -0.080 4.260 4.340 0.000 0.000 0.235 272 R C 2.709 178.996 176.300 -0.022 0.000 1.131 272 R CA 1.756 57.819 56.100 -0.061 0.000 0.960 272 R CB -0.450 29.623 30.300 -0.377 0.000 0.856 272 R HN 0.368 nan 8.270 nan 0.000 0.436 273 S N -0.220 115.457 115.700 -0.038 0.000 2.356 273 S HA -0.143 4.327 4.470 0.000 0.000 0.223 273 S C 1.982 176.588 174.600 0.011 0.000 1.032 273 S CA 1.309 59.516 58.200 0.011 0.000 1.005 273 S CB -0.244 62.998 63.200 0.071 0.000 0.867 273 S HN 0.537 nan 8.310 nan 0.000 0.449 274 A N 1.380 124.188 122.820 -0.020 0.000 1.902 274 A HA 0.062 4.382 4.320 0.000 0.000 0.217 274 A C 2.239 179.811 177.584 -0.021 0.000 1.181 274 A CA 1.471 53.484 52.037 -0.040 0.000 0.623 274 A CB -0.823 18.111 19.000 -0.110 0.000 0.818 274 A HN 0.586 nan 8.150 nan 0.000 0.443 275 L N -0.527 120.692 121.223 -0.006 0.000 2.141 275 L HA -0.174 4.166 4.340 0.000 0.000 0.209 275 L C 2.746 179.685 176.870 0.115 0.000 1.094 275 L CA 1.733 56.602 54.840 0.048 0.000 0.763 275 L CB -0.388 41.719 42.059 0.081 0.000 0.908 275 L HN 0.607 nan 8.230 nan 0.000 0.437 276 R N -0.819 119.734 120.500 0.089 0.000 2.280 276 R HA 0.092 4.432 4.340 0.000 0.000 0.195 276 R C 1.139 177.468 176.300 0.049 0.000 0.935 276 R CA 0.011 56.159 56.100 0.081 0.000 1.033 276 R CB -0.083 30.259 30.300 0.069 0.000 0.964 276 R HN 0.030 nan 8.270 nan 0.000 0.489 277 S N 1.524 117.246 115.700 0.036 0.000 2.537 277 S HA -0.022 4.448 4.470 0.000 0.000 0.286 277 S C 1.200 175.813 174.600 0.022 0.000 1.299 277 S CA 0.196 58.410 58.200 0.023 0.000 1.067 277 S CB 1.181 64.390 63.200 0.016 0.000 0.864 277 S HN 0.478 nan 8.310 nan 0.000 0.494 278 T N 1.040 115.605 114.554 0.017 0.000 3.072 278 T HA -0.065 4.285 4.350 0.000 0.000 0.266 278 T C 1.640 176.346 174.700 0.011 0.000 1.127 278 T CA 1.164 63.273 62.100 0.015 0.000 1.107 278 T CB -0.704 68.171 68.868 0.012 0.000 0.910 278 T HN 0.758 nan 8.240 nan 0.000 0.513 279 T N -2.466 112.093 114.554 0.008 0.000 3.065 279 T HA 0.455 4.805 4.350 0.000 0.000 0.252 279 T C 2.007 176.707 174.700 0.001 0.000 1.099 279 T CA 0.624 62.726 62.100 0.003 0.000 1.063 279 T CB -0.376 68.493 68.868 0.001 0.000 0.948 279 T HN 0.807 nan 8.240 nan 0.000 0.506 280 G N 0.704 109.505 108.800 0.003 0.000 2.199 280 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 280 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 280 G C -0.164 174.725 174.900 -0.019 0.000 0.982 280 G CA 0.165 45.263 45.100 -0.004 0.000 0.632 280 G HN 0.699 nan 8.290 nan 0.000 0.529 281 Q N -0.177 119.615 119.800 -0.014 0.000 2.387 281 Q HA 0.733 5.073 4.340 0.000 0.000 0.273 281 Q C 0.302 176.301 176.000 -0.002 0.000 1.089 281 Q CA -0.410 55.381 55.803 -0.020 0.000 0.824 281 Q CB 2.089 30.817 28.738 -0.016 0.000 1.367 281 Q HN 0.755 nan 8.270 nan 0.000 0.443 282 A N 1.634 124.456 122.820 0.002 0.000 2.466 282 A HA 0.267 4.587 4.320 0.000 0.000 0.238 282 A C -0.371 177.272 177.584 0.098 0.000 1.074 282 A CA 0.195 52.267 52.037 0.058 0.000 0.774 282 A CB 0.290 19.328 19.000 0.062 0.000 1.015 282 A HN 0.634 nan 8.150 nan 0.000 0.498 283 R N 1.461 122.027 120.500 0.111 0.000 2.494 283 R HA 0.349 4.689 4.340 0.000 0.000 0.305 283 R C 0.715 176.925 176.300 -0.150 0.000 0.959 283 R CA -0.459 55.647 56.100 0.011 0.000 0.864 283 R CB 1.674 31.964 30.300 -0.017 0.000 1.159 283 R HN 0.756 nan 8.270 nan 0.000 0.446 284 S N 1.833 117.368 115.700 -0.275 0.000 2.402 284 S HA -0.221 4.249 4.470 0.000 0.000 0.233 284 S C 1.854 176.111 174.600 -0.571 0.000 1.030 284 S CA 1.755 59.566 58.200 -0.648 0.000 1.003 284 S CB -0.036 62.975 63.200 -0.314 0.000 0.813 284 S HN 0.780 nan 8.310 nan 0.000 0.477 285 A N 1.269 123.919 122.820 -0.283 0.000 2.125 285 A HA -0.099 4.221 4.320 0.000 0.000 0.219 285 A C 1.409 178.899 177.584 -0.156 0.000 1.156 285 A CA 1.249 53.178 52.037 -0.181 0.000 0.671 285 A CB -0.255 18.686 19.000 -0.098 0.000 0.794 285 A HN 0.327 nan 8.150 nan 0.000 0.459 286 D N -1.826 118.472 120.400 -0.169 0.000 2.340 286 D HA 0.188 4.828 4.640 0.000 0.000 0.220 286 D C -0.204 176.143 176.300 0.078 0.000 1.039 286 D CA 0.567 54.554 54.000 -0.021 0.000 0.866 286 D CB 0.052 40.892 40.800 0.066 0.000 0.913 286 D HN 0.709 nan 8.370 nan 0.000 0.523 287 Y N -2.228 118.066 120.300 -0.010 0.000 2.571 287 Y HA 0.697 5.247 4.550 0.000 0.000 0.341 287 Y C 0.035 175.965 175.900 0.050 0.000 1.076 287 Y CA -1.457 56.650 58.100 0.012 0.000 1.029 287 Y CB 1.191 39.633 38.460 -0.030 0.000 1.308 287 Y HN -0.169 nan 8.280 nan 0.000 0.461 288 G N 0.927 109.868 108.800 0.235 0.000 2.782 288 G HA2 0.373 4.333 3.960 0.000 0.000 0.304 288 G HA3 0.373 4.333 3.960 0.000 0.000 0.304 288 G C -0.636 174.345 174.900 0.135 0.000 1.315 288 G CA -0.495 44.689 45.100 0.139 0.000 0.791 288 G HN 0.808 nan 8.290 nan 0.000 0.519 289 I N 0.554 121.154 120.570 0.051 0.000 2.315 289 I HA -0.120 4.050 4.170 0.000 0.000 0.251 289 I C 2.659 178.780 176.117 0.007 0.000 1.125 289 I CA 2.589 63.888 61.300 -0.003 0.000 1.392 289 I CB -0.147 37.846 38.000 -0.013 0.000 1.065 289 I HN 0.446 nan 8.210 nan 0.000 0.424 290 T N 0.135 114.714 114.554 0.042 0.000 2.962 290 T HA -0.109 4.241 4.350 0.000 0.000 0.270 290 T C 1.320 176.067 174.700 0.079 0.000 1.088 290 T CA 1.427 63.557 62.100 0.050 0.000 1.127 290 T CB -0.359 68.540 68.868 0.051 0.000 0.883 290 T HN 0.428 nan 8.240 nan 0.000 0.493 291 D N 0.511 120.986 120.400 0.126 0.000 2.340 291 D HA 0.065 4.705 4.640 0.000 0.000 0.220 291 D C 0.197 176.639 176.300 0.237 0.000 1.039 291 D CA 0.153 54.274 54.000 0.201 0.000 0.866 291 D CB -0.152 40.802 40.800 0.256 0.000 0.913 291 D HN 0.348 nan 8.370 nan 0.000 0.523 292 c N 2.584 121.182 118.600 -0.004 0.000 3.183 292 c HA 0.151 4.721 4.570 0.000 0.000 0.545 292 c C 0.715 174.770 174.090 -0.057 0.000 1.044 292 c CA -0.921 55.140 56.329 -0.447 0.000 1.117 292 c CB -2.215 39.901 42.510 -0.656 0.000 1.393 292 c HN 0.114 nan 8.230 nan 0.000 0.611 293 N N 2.612 121.444 118.700 0.221 0.000 2.443 293 N HA 0.283 5.023 4.740 0.000 0.000 0.269 293 N C -1.529 174.226 175.510 0.409 0.000 0.985 293 N CA -1.905 51.320 53.050 0.291 0.000 0.921 293 N CB 2.113 40.714 38.487 0.189 0.000 1.195 293 N HN 0.186 nan 8.380 nan 0.000 0.492 294 P HA 0.051 nan 4.420 nan 0.000 0.245 294 P C 0.279 177.599 177.300 0.033 0.000 1.206 294 P CA 0.248 63.398 63.100 0.084 0.000 0.781 294 P CB 0.598 32.211 31.700 -0.145 0.000 0.994 295 L N 1.032 122.288 121.223 0.055 0.000 2.452 295 L HA 0.230 4.570 4.340 0.000 0.000 0.267 295 L C -2.010 174.854 176.870 -0.011 0.000 1.188 295 L CA -2.190 52.655 54.840 0.007 0.000 0.821 295 L CB -0.686 41.379 42.059 0.009 0.000 1.102 295 L HN -0.224 nan 8.230 nan 0.000 0.470 296 P HA 0.008 nan 4.420 nan 0.000 0.267 296 P C -0.059 177.164 177.300 -0.128 0.000 1.205 296 P CA 0.052 63.090 63.100 -0.104 0.000 0.765 296 P CB 1.006 32.631 31.700 -0.125 0.000 0.828 297 A N 4.101 126.815 122.820 -0.178 0.000 1.902 297 A HA -0.239 4.081 4.320 0.000 0.000 0.217 297 A C 1.985 179.358 177.584 -0.350 0.000 1.181 297 A CA 1.731 53.610 52.037 -0.263 0.000 0.623 297 A CB -1.372 17.400 19.000 -0.380 0.000 0.818 297 A HN 0.663 nan 8.150 nan 0.000 0.443 298 N N -0.478 118.008 118.700 -0.358 0.000 2.573 298 N HA -0.085 4.655 4.740 0.000 0.000 0.187 298 N C -0.341 175.042 175.510 -0.212 0.000 1.107 298 N CA 0.152 53.012 53.050 -0.318 0.000 0.918 298 N CB -0.042 38.265 38.487 -0.301 0.000 0.966 298 N HN 0.447 nan 8.380 nan 0.000 0.448 299 D N 0.000 120.296 120.400 -0.174 0.000 6.856 299 D HA 0.000 4.640 4.640 0.000 0.000 0.175 299 D CA 0.000 53.928 54.000 -0.121 0.000 0.868 299 D CB 0.000 40.742 40.800 -0.097 0.000 0.688 299 D HN 0.000 nan 8.370 nan 0.000 0.683