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 2vax_1_B DATA FIRST_RESID 6 DATA SEQUENCE ANRFEASLDA QDIARISLFT LESGVILRDV PVAYKSWGRM NVSRDNCVIV DATA SEQUENCE CHTLTSSAHV TSWWPTLFGQ GRAFDTSRYF IICLNYLGSP FGSAGPCSPD DATA SEQUENCE PDAXXXRPYG AKFPRTTIRD DVRIHRQVLD RLGVRQIAAV VGAXMGGMHT DATA SEQUENCE LEWAFFGPEY VRKIVPIATS CRQSGWCAAW FETQRQCIYD DPKYLDGEYD DATA SEQUENCE VDDQPVRGLE TARKIANLTY KSKPAMDERF HMAPGVXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXGQPIEAVS SYLRYQAQKF AASFDANCYI AMTLKFDTHD DATA SEQUENCE ISRGRAGSIP EALAMITQPA LIICARSDGL YSFDEHVEMG RSIPNSRLCV DATA SEQUENCE VDTNEGHDFF VMEADKVNDA VRGFLDQS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.554 177.584 -0.050 0.000 1.274 6 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 6 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 7 N N 2.196 120.873 118.700 -0.040 0.000 2.500 7 N HA 0.200 4.941 4.740 0.001 0.000 0.236 7 N C 1.194 176.642 175.510 -0.103 0.000 1.022 7 N CA -0.502 52.526 53.050 -0.036 0.000 0.935 7 N CB 0.817 39.315 38.487 0.020 0.000 1.147 7 N HN 0.715 nan 8.380 nan 0.000 0.512 8 R N 2.649 122.982 120.500 -0.277 0.000 2.189 8 R HA 0.003 4.343 4.340 0.001 0.000 0.218 8 R C 0.689 176.765 176.300 -0.372 0.000 1.074 8 R CA 0.969 56.854 56.100 -0.358 0.000 0.991 8 R CB -0.386 29.632 30.300 -0.470 0.000 0.883 8 R HN 0.353 nan 8.270 nan 0.000 0.457 9 F N 1.990 121.909 119.950 -0.050 0.000 2.128 9 F HA -0.034 4.493 4.527 0.001 0.000 0.295 9 F C 2.728 178.617 175.800 0.148 0.000 1.100 9 F CA 1.410 59.400 58.000 -0.016 0.000 1.260 9 F CB -0.413 38.398 39.000 -0.315 0.000 1.009 9 F HN 0.095 nan 8.300 nan 0.000 0.476 10 E N 1.008 121.354 120.200 0.244 0.000 2.077 10 E HA -0.227 4.124 4.350 0.001 0.000 0.193 10 E C 2.301 178.967 176.600 0.109 0.000 0.989 10 E CA 1.065 57.593 56.400 0.213 0.000 0.800 10 E CB -0.227 29.547 29.700 0.124 0.000 0.746 10 E HN 0.316 nan 8.360 nan 0.000 0.452 11 A N 0.895 123.738 122.820 0.038 0.000 2.024 11 A HA -0.183 4.137 4.320 0.001 0.000 0.220 11 A C 2.244 179.824 177.584 -0.007 0.000 1.164 11 A CA 1.877 53.911 52.037 -0.005 0.000 0.643 11 A CB -0.617 18.356 19.000 -0.045 0.000 0.806 11 A HN 0.432 nan 8.150 nan 0.000 0.451 12 S N -1.088 114.623 115.700 0.019 0.000 2.593 12 S HA 0.325 4.796 4.470 0.001 0.000 0.217 12 S C 0.515 175.097 174.600 -0.031 0.000 0.966 12 S CA -0.363 57.841 58.200 0.006 0.000 0.914 12 S CB -0.538 62.688 63.200 0.043 0.000 0.776 12 S HN 0.372 nan 8.310 nan 0.000 0.523 13 L N 1.910 123.102 121.223 -0.052 0.000 2.421 13 L HA 0.420 4.760 4.340 0.001 0.000 0.263 13 L C 0.288 177.028 176.870 -0.217 0.000 1.122 13 L CA -1.014 53.702 54.840 -0.206 0.000 0.804 13 L CB 0.313 42.255 42.059 -0.195 0.000 1.150 13 L HN 0.115 nan 8.230 nan 0.000 0.457 14 D N 0.413 120.596 120.400 -0.361 0.000 2.352 14 D HA 0.201 4.842 4.640 0.001 0.000 0.238 14 D C 0.168 176.435 176.300 -0.055 0.000 1.286 14 D CA -0.107 53.786 54.000 -0.178 0.000 0.923 14 D CB 0.536 41.258 40.800 -0.129 0.000 1.146 14 D HN 0.598 nan 8.370 nan 0.000 0.471 15 A N 0.243 123.061 122.820 -0.003 0.000 2.498 15 A HA 0.337 4.657 4.320 0.001 0.000 0.239 15 A C 0.253 177.854 177.584 0.028 0.000 1.068 15 A CA 0.175 52.210 52.037 -0.002 0.000 0.766 15 A CB -0.016 18.965 19.000 -0.031 0.000 1.003 15 A HN 0.524 nan 8.150 nan 0.000 0.497 16 Q N 1.026 120.797 119.800 -0.049 0.000 2.534 16 Q HA 0.487 4.827 4.340 0.001 0.000 0.290 16 Q C -1.729 174.103 176.000 -0.280 0.000 0.991 16 Q CA -1.056 54.638 55.803 -0.181 0.000 0.783 16 Q CB 1.224 29.880 28.738 -0.136 0.000 1.470 16 Q HN 0.606 nan 8.270 nan 0.000 0.406 17 D N 0.952 121.037 120.400 -0.525 0.000 2.312 17 D HA 0.465 5.105 4.640 0.001 0.000 0.248 17 D C -0.213 175.723 176.300 -0.606 0.000 1.086 17 D CA -0.173 53.454 54.000 -0.622 0.000 0.948 17 D CB 1.304 41.548 40.800 -0.927 0.000 1.162 17 D HN 0.375 nan 8.370 nan 0.000 0.446 18 I N 1.093 121.475 120.570 -0.314 0.000 2.468 18 I HA 0.284 4.454 4.170 0.001 0.000 0.284 18 I C -0.024 176.119 176.117 0.044 0.000 1.038 18 I CA -0.667 60.571 61.300 -0.102 0.000 1.083 18 I CB 1.263 39.240 38.000 -0.037 0.000 1.223 18 I HN 0.266 nan 8.210 nan 0.000 0.443 19 A N 6.704 129.651 122.820 0.212 0.000 2.327 19 A HA 0.627 4.947 4.320 0.001 0.000 0.283 19 A C 0.122 177.786 177.584 0.133 0.000 1.127 19 A CA -0.493 51.672 52.037 0.212 0.000 0.810 19 A CB 0.651 19.812 19.000 0.268 0.000 1.066 19 A HN 0.775 nan 8.150 nan 0.000 0.492 20 R N 2.613 123.177 120.500 0.106 0.000 2.288 20 R HA 0.469 4.810 4.340 0.001 0.000 0.326 20 R C -1.224 175.132 176.300 0.093 0.000 0.959 20 R CA -0.474 55.681 56.100 0.092 0.000 0.834 20 R CB 0.481 30.826 30.300 0.075 0.000 1.157 20 R HN 0.602 nan 8.270 nan 0.000 0.470 21 I N 4.475 125.104 120.570 0.099 0.000 2.312 21 I HA 0.087 4.257 4.170 0.001 0.000 0.290 21 I C 1.464 177.655 176.117 0.122 0.000 1.008 21 I CA -0.150 61.216 61.300 0.110 0.000 1.226 21 I CB 1.373 39.440 38.000 0.112 0.000 1.371 21 I HN 0.807 nan 8.210 nan 0.000 0.468 22 S N 7.107 122.872 115.700 0.109 0.000 2.406 22 S HA 0.105 4.576 4.470 0.001 0.000 0.228 22 S C 0.582 175.250 174.600 0.113 0.000 1.020 22 S CA 0.479 58.739 58.200 0.099 0.000 0.965 22 S CB 0.041 63.286 63.200 0.074 0.000 0.798 22 S HN 0.567 nan 8.310 nan 0.000 0.488 23 L N 0.405 121.708 121.223 0.134 0.000 2.464 23 L HA 0.633 4.973 4.340 0.001 0.000 0.266 23 L C -1.534 175.465 176.870 0.216 0.000 0.965 23 L CA -0.706 54.217 54.840 0.139 0.000 0.833 23 L CB 2.312 44.419 42.059 0.081 0.000 1.296 23 L HN 0.269 nan 8.230 nan 0.000 0.405 24 F N 1.308 121.282 119.950 0.039 0.000 2.585 24 F HA 0.455 4.982 4.527 0.001 0.000 0.319 24 F C -0.303 175.502 175.800 0.009 0.000 1.165 24 F CA -0.223 57.796 58.000 0.030 0.000 0.949 24 F CB 2.032 41.059 39.000 0.046 0.000 1.218 24 F HN 0.275 nan 8.300 nan 0.000 0.453 25 T N 7.203 121.355 114.554 -0.669 0.000 2.727 25 T HA 0.412 4.763 4.350 0.001 0.000 0.298 25 T C 0.225 174.554 174.700 -0.617 0.000 0.942 25 T CA -0.386 61.432 62.100 -0.470 0.000 0.997 25 T CB 0.219 68.890 68.868 -0.328 0.000 0.917 25 T HN 0.388 nan 8.240 nan 0.000 0.487 26 L N 3.175 124.235 121.223 -0.273 0.000 2.483 26 L HA 0.134 4.475 4.340 0.001 0.000 0.275 26 L C 2.154 178.932 176.870 -0.153 0.000 1.220 26 L CA -0.271 54.487 54.840 -0.136 0.000 0.833 26 L CB 0.400 42.428 42.059 -0.052 0.000 1.102 26 L HN 0.750 nan 8.230 nan 0.000 0.490 27 E N 0.234 120.372 120.200 -0.105 0.000 2.338 27 E HA -0.185 4.166 4.350 0.001 0.000 0.197 27 E C 1.721 178.270 176.600 -0.086 0.000 1.007 27 E CA 1.071 57.411 56.400 -0.101 0.000 0.849 27 E CB -0.004 29.646 29.700 -0.084 0.000 0.774 27 E HN 0.758 nan 8.360 nan 0.000 0.506 28 S N 0.163 115.816 115.700 -0.078 0.000 2.419 28 S HA -0.022 4.448 4.470 0.001 0.000 0.235 28 S C 1.875 176.431 174.600 -0.073 0.000 1.019 28 S CA 1.018 59.175 58.200 -0.071 0.000 0.982 28 S CB -0.452 62.706 63.200 -0.070 0.000 0.789 28 S HN 0.708 nan 8.310 nan 0.000 0.490 29 G N -0.260 108.487 108.800 -0.089 0.000 2.213 29 G HA2 -0.215 3.745 3.960 0.001 0.000 0.226 29 G HA3 -0.215 3.745 3.960 0.001 0.000 0.226 29 G C 0.063 174.915 174.900 -0.081 0.000 0.992 29 G CA -0.111 44.938 45.100 -0.085 0.000 0.632 29 G HN 0.726 nan 8.290 nan 0.000 0.511 30 V N 1.856 121.720 119.914 -0.082 0.000 2.637 30 V HA 0.410 4.530 4.120 0.001 0.000 0.296 30 V C 0.923 176.975 176.094 -0.070 0.000 1.046 30 V CA 0.261 62.517 62.300 -0.074 0.000 1.066 30 V CB 1.361 33.127 31.823 -0.094 0.000 0.968 30 V HN 0.312 nan 8.190 nan 0.000 0.483 31 I N 5.880 126.426 120.570 -0.040 0.000 2.312 31 I HA 0.331 4.502 4.170 0.001 0.000 0.290 31 I C -0.095 176.045 176.117 0.038 0.000 1.008 31 I CA -0.053 61.239 61.300 -0.013 0.000 1.226 31 I CB 1.013 39.007 38.000 -0.009 0.000 1.371 31 I HN 0.395 nan 8.210 nan 0.000 0.468 32 L N 7.105 128.380 121.223 0.088 0.000 2.350 32 L HA 0.510 4.850 4.340 0.001 0.000 0.275 32 L C 0.097 177.072 176.870 0.175 0.000 1.099 32 L CA -0.516 54.412 54.840 0.147 0.000 0.808 32 L CB 0.762 42.928 42.059 0.179 0.000 1.149 32 L HN 0.555 nan 8.230 nan 0.000 0.442 33 R N 1.197 121.808 120.500 0.186 0.000 2.637 33 R HA 0.283 4.623 4.340 0.001 0.000 0.291 33 R C -0.768 175.629 176.300 0.161 0.000 0.963 33 R CA -0.909 55.281 56.100 0.148 0.000 0.901 33 R CB 1.283 31.649 30.300 0.109 0.000 1.160 33 R HN 0.594 nan 8.270 nan 0.000 0.457 34 D N 1.119 121.597 120.400 0.130 0.000 2.746 34 D HA -0.133 4.507 4.640 0.001 0.000 0.241 34 D C -1.197 175.185 176.300 0.138 0.000 1.140 34 D CA 0.498 54.566 54.000 0.114 0.000 0.707 34 D CB -0.375 40.478 40.800 0.088 0.000 1.034 34 D HN 0.199 nan 8.370 nan 0.000 0.423 35 V N 2.196 122.198 119.914 0.146 0.000 2.385 35 V HA 0.437 4.558 4.120 0.001 0.000 0.269 35 V C -1.519 174.650 176.094 0.125 0.000 1.043 35 V CA -1.172 61.224 62.300 0.159 0.000 0.906 35 V CB 1.256 33.167 31.823 0.146 0.000 0.995 35 V HN 0.230 nan 8.190 nan 0.000 0.467 36 P HA 0.282 nan 4.420 nan 0.000 0.280 36 P C -0.845 176.524 177.300 0.115 0.000 1.244 36 P CA -0.187 62.978 63.100 0.108 0.000 0.784 36 P CB 1.614 33.371 31.700 0.095 0.000 0.913 37 V N 2.917 122.909 119.914 0.130 0.000 2.376 37 V HA 0.501 4.622 4.120 0.001 0.000 0.287 37 V C 0.520 176.724 176.094 0.184 0.000 1.015 37 V CA -0.869 61.531 62.300 0.166 0.000 0.834 37 V CB 1.117 33.050 31.823 0.183 0.000 1.001 37 V HN 0.713 nan 8.190 nan 0.000 0.428 38 A N 5.517 128.416 122.820 0.131 0.000 2.340 38 A HA 0.903 5.223 4.320 0.001 0.000 0.268 38 A C -0.697 176.942 177.584 0.091 0.000 1.100 38 A CA -0.143 51.923 52.037 0.047 0.000 0.803 38 A CB 0.555 19.576 19.000 0.035 0.000 1.043 38 A HN 1.286 nan 8.150 nan 0.000 0.488 39 Y N -1.201 119.032 120.300 -0.111 0.000 2.689 39 Y HA 0.794 5.344 4.550 0.001 0.000 0.333 39 Y C -0.985 174.726 175.900 -0.316 0.000 1.208 39 Y CA -1.416 56.564 58.100 -0.200 0.000 1.055 39 Y CB 1.204 39.557 38.460 -0.179 0.000 1.304 39 Y HN 0.636 nan 8.280 nan 0.000 0.455 40 K N 1.247 121.492 120.400 -0.259 0.000 2.525 40 K HA 0.751 5.071 4.320 0.001 0.000 0.254 40 K C -1.632 174.489 176.600 -0.798 0.000 0.934 40 K CA -0.183 55.708 56.287 -0.661 0.000 0.802 40 K CB 2.218 34.123 32.500 -0.991 0.000 1.295 40 K HN 1.036 nan 8.250 nan 0.000 0.433 41 S N 2.210 117.385 115.700 -0.875 0.000 2.634 41 S HA 0.750 5.220 4.470 0.001 0.000 0.296 41 S C -1.119 172.941 174.600 -0.901 0.000 1.104 41 S CA -0.949 56.766 58.200 -0.808 0.000 0.920 41 S CB 1.023 63.912 63.200 -0.518 0.000 1.111 41 S HN 0.535 nan 8.310 nan 0.000 0.493 42 W N 0.022 121.220 121.300 -0.170 0.000 3.022 42 W HA 0.580 5.240 4.660 0.000 0.000 0.335 42 W C 0.489 177.027 176.519 0.032 0.000 1.133 42 W CA -0.098 57.232 57.345 -0.026 0.000 1.219 42 W CB 1.627 31.112 29.460 0.041 0.000 1.409 42 W HN 1.446 nan 8.180 nan 0.000 0.507 43 G N 1.873 110.863 108.800 0.316 0.000 2.698 43 G HA2 -0.162 3.798 3.960 0.001 0.000 0.225 43 G HA3 -0.162 3.798 3.960 0.001 0.000 0.225 43 G C -1.339 173.782 174.900 0.368 0.000 1.345 43 G CA -0.851 44.428 45.100 0.297 0.000 0.871 43 G HN 0.576 nan 8.290 nan 0.000 0.540 44 R N -0.877 119.813 120.500 0.318 0.000 2.744 44 R HA 0.597 4.937 4.340 0.001 0.000 0.279 44 R C 0.367 176.757 176.300 0.149 0.000 0.977 44 R CA -1.026 55.209 56.100 0.224 0.000 0.906 44 R CB 1.268 31.630 30.300 0.102 0.000 1.197 44 R HN 0.644 nan 8.270 nan 0.000 0.463 45 M N 3.382 122.923 119.600 -0.098 0.000 2.239 45 M HA 0.026 4.506 4.480 0.001 0.000 0.348 45 M C 0.395 176.661 176.300 -0.057 0.000 1.239 45 M CA -0.070 55.141 55.300 -0.147 0.000 1.114 45 M CB 0.531 32.894 32.600 -0.395 0.000 1.641 45 M HN 0.650 nan 8.290 nan 0.000 0.453 46 N N 2.502 121.190 118.700 -0.019 0.000 2.294 46 N HA 0.049 4.789 4.740 0.001 0.000 0.248 46 N C 0.451 175.940 175.510 -0.036 0.000 1.300 46 N CA -0.542 52.495 53.050 -0.022 0.000 0.925 46 N CB 0.062 38.541 38.487 -0.013 0.000 1.188 46 N HN 0.429 nan 8.380 nan 0.000 0.512 47 V N -0.788 119.110 119.914 -0.027 0.000 2.515 47 V HA -0.137 3.983 4.120 0.001 0.000 0.250 47 V C 2.229 178.309 176.094 -0.023 0.000 1.058 47 V CA 1.881 64.165 62.300 -0.027 0.000 1.064 47 V CB -0.921 30.891 31.823 -0.019 0.000 0.675 47 V HN 0.757 nan 8.190 nan 0.000 0.461 48 S N -1.039 114.651 115.700 -0.016 0.000 2.522 48 S HA 0.036 4.506 4.470 0.001 0.000 0.227 48 S C 0.901 175.496 174.600 -0.008 0.000 0.986 48 S CA -0.035 58.160 58.200 -0.008 0.000 0.929 48 S CB -0.287 62.912 63.200 -0.002 0.000 0.769 48 S HN 0.595 nan 8.310 nan 0.000 0.529 49 R N 1.273 121.759 120.500 -0.023 0.000 3.322 49 R HA -0.162 4.179 4.340 0.001 0.000 0.253 49 R C -0.717 175.582 176.300 -0.001 0.000 0.987 49 R CA 0.978 57.057 56.100 -0.034 0.000 0.666 49 R CB -1.993 28.276 30.300 -0.053 0.000 1.072 49 R HN 0.510 nan 8.270 nan 0.000 0.447 50 D N -1.019 119.392 120.400 0.018 0.000 2.562 50 D HA -0.030 4.610 4.640 0.001 0.000 0.246 50 D C 0.239 176.576 176.300 0.061 0.000 1.347 50 D CA -0.367 53.651 54.000 0.029 0.000 0.800 50 D CB -0.181 40.634 40.800 0.024 0.000 1.111 50 D HN 0.325 nan 8.370 nan 0.000 0.508 51 N N 0.462 119.223 118.700 0.102 0.000 2.380 51 N HA 0.062 4.802 4.740 0.001 0.000 0.255 51 N C -0.492 175.188 175.510 0.283 0.000 1.158 51 N CA -0.537 52.639 53.050 0.210 0.000 0.878 51 N CB -0.635 37.948 38.487 0.160 0.000 1.138 51 N HN 0.151 nan 8.380 nan 0.000 0.509 52 C N 1.138 120.540 119.300 0.171 0.000 2.482 52 C HA 0.505 4.966 4.460 0.001 0.000 0.378 52 C C 0.067 175.037 174.990 -0.032 0.000 1.284 52 C CA -0.314 58.803 59.018 0.165 0.000 1.826 52 C CB -0.714 27.114 27.740 0.148 0.000 2.473 52 C HN 0.257 nan 8.230 nan 0.000 0.562 53 V N 8.845 128.696 119.914 -0.105 0.000 2.357 53 V HA 0.377 4.497 4.120 0.001 0.000 0.284 53 V C 0.235 176.152 176.094 -0.296 0.000 1.018 53 V CA -0.203 61.939 62.300 -0.263 0.000 0.841 53 V CB 1.282 32.880 31.823 -0.375 0.000 0.991 53 V HN 0.755 nan 8.190 nan 0.000 0.437 54 I N 5.413 125.786 120.570 -0.328 0.000 2.342 54 I HA 0.347 4.517 4.170 0.001 0.000 0.291 54 I C -0.284 175.669 176.117 -0.275 0.000 1.010 54 I CA -0.436 60.654 61.300 -0.350 0.000 1.308 54 I CB 1.585 39.249 38.000 -0.561 0.000 1.400 54 I HN 0.269 nan 8.210 nan 0.000 0.488 55 V N 5.962 125.743 119.914 -0.221 0.000 2.398 55 V HA 0.247 4.368 4.120 0.001 0.000 0.286 55 V C -0.198 175.926 176.094 0.051 0.000 1.026 55 V CA -0.591 61.647 62.300 -0.103 0.000 0.868 55 V CB 1.371 33.065 31.823 -0.215 0.000 0.982 55 V HN 0.800 nan 8.190 nan 0.000 0.443 56 C N 5.336 124.721 119.300 0.141 0.000 2.285 56 C HA 0.552 5.012 4.460 0.001 0.000 0.335 56 C C 0.639 175.759 174.990 0.216 0.000 1.267 56 C CA -0.821 58.300 59.018 0.172 0.000 1.762 56 C CB -0.792 27.115 27.740 0.279 0.000 2.365 56 C HN 1.075 nan 8.230 nan 0.000 0.527 57 H N 0.736 119.860 119.070 0.091 0.000 2.548 57 H HA 0.572 5.129 4.556 0.001 0.000 0.366 57 H C 0.590 175.990 175.328 0.119 0.000 1.433 57 H CA -0.169 55.981 56.048 0.171 0.000 1.443 57 H CB 0.100 29.958 29.762 0.161 0.000 1.594 57 H HN 0.584 nan 8.280 nan 0.000 0.608 58 T N -1.387 113.177 114.554 0.018 0.000 2.847 58 T HA 0.096 4.447 4.350 0.001 0.000 0.279 58 T C 1.379 176.176 174.700 0.161 0.000 0.984 58 T CA -0.409 61.654 62.100 -0.062 0.000 0.988 58 T CB 0.916 69.573 68.868 -0.351 0.000 1.040 58 T HN 0.642 nan 8.240 nan 0.000 0.528 59 L N 1.292 122.572 121.223 0.095 0.000 2.030 59 L HA -0.143 4.198 4.340 0.001 0.000 0.222 59 L C 2.380 179.378 176.870 0.213 0.000 1.082 59 L CA 2.962 57.847 54.840 0.075 0.000 0.785 59 L CB -1.154 40.921 42.059 0.028 0.000 0.895 59 L HN 1.083 nan 8.230 nan 0.000 0.439 60 T N -3.985 110.681 114.554 0.188 0.000 3.092 60 T HA 0.269 4.620 4.350 0.001 0.000 0.258 60 T C 0.701 175.688 174.700 0.479 0.000 1.031 60 T CA 0.133 62.418 62.100 0.309 0.000 0.925 60 T CB -0.560 68.358 68.868 0.083 0.000 1.036 60 T HN 0.542 nan 8.240 nan 0.000 0.544 61 S N 1.622 117.456 115.700 0.223 0.000 2.707 61 S HA 0.683 5.153 4.470 0.001 0.000 0.276 61 S C 0.456 174.971 174.600 -0.141 0.000 1.179 61 S CA -0.287 57.905 58.200 -0.014 0.000 0.992 61 S CB 1.322 64.318 63.200 -0.339 0.000 1.030 61 S HN 0.615 nan 8.310 nan 0.000 0.554 62 S N 0.131 115.567 115.700 -0.440 0.000 2.666 62 S HA 0.666 5.137 4.470 0.001 0.000 0.279 62 S C 1.199 175.552 174.600 -0.411 0.000 1.149 62 S CA -0.445 57.473 58.200 -0.470 0.000 1.020 62 S CB 0.290 63.177 63.200 -0.523 0.000 1.127 62 S HN 1.367 nan 8.310 nan 0.000 0.537 63 A N -0.685 121.993 122.820 -0.236 0.000 2.216 63 A HA 0.089 4.410 4.320 0.001 0.000 0.214 63 A C 0.456 178.041 177.584 0.001 0.000 1.160 63 A CA 0.643 52.597 52.037 -0.138 0.000 0.725 63 A CB -1.130 17.777 19.000 -0.154 0.000 0.784 63 A HN 0.818 nan 8.150 nan 0.000 0.472 64 H N -0.502 118.606 119.070 0.062 0.000 2.923 64 H HA 0.306 4.862 4.556 0.001 0.000 0.251 64 H C 1.174 176.555 175.328 0.088 0.000 1.741 64 H CA -0.108 56.028 56.048 0.146 0.000 1.387 64 H CB 0.184 29.967 29.762 0.036 0.000 1.740 64 H HN 0.049 nan 8.280 nan 0.000 0.544 65 V N 1.416 121.387 119.914 0.095 0.000 2.490 65 V HA -0.278 3.842 4.120 0.001 0.000 0.250 65 V C 2.238 177.967 176.094 -0.608 0.000 1.061 65 V CA 2.311 64.355 62.300 -0.426 0.000 1.064 65 V CB -0.594 31.123 31.823 -0.177 0.000 0.670 65 V HN 0.835 nan 8.190 nan 0.000 0.461 66 T N -1.068 113.174 114.554 -0.520 0.000 2.869 66 T HA -0.224 4.127 4.350 0.001 0.000 0.270 66 T C 1.867 176.447 174.700 -0.201 0.000 1.082 66 T CA 1.689 63.475 62.100 -0.523 0.000 1.123 66 T CB -0.554 67.980 68.868 -0.557 0.000 0.856 66 T HN 0.651 nan 8.240 nan 0.000 0.499 67 S N 0.490 116.126 115.700 -0.108 0.000 2.470 67 S HA 0.012 4.483 4.470 0.001 0.000 0.225 67 S C 1.802 176.502 174.600 0.166 0.000 1.006 67 S CA 0.210 58.440 58.200 0.051 0.000 0.934 67 S CB -0.678 62.592 63.200 0.116 0.000 0.778 67 S HN 0.913 nan 8.310 nan 0.000 0.517 68 W N -2.228 119.127 121.300 0.093 0.000 2.865 68 W HA 0.484 5.144 4.660 0.000 0.000 0.300 68 W C -0.188 176.460 176.519 0.215 0.000 1.096 68 W CA -0.596 56.796 57.345 0.079 0.000 1.524 68 W CB -0.318 29.127 29.460 -0.024 0.000 0.991 68 W HN 0.283 nan 8.180 nan 0.000 0.571 69 W N 3.820 124.927 121.300 -0.322 0.000 2.159 69 W HA 0.323 4.983 4.660 0.000 0.000 0.375 69 W C -1.543 174.959 176.519 -0.028 0.000 0.794 69 W CA -2.991 54.246 57.345 -0.180 0.000 2.716 69 W CB -0.404 28.827 29.460 -0.382 0.000 1.583 69 W HN -0.213 nan 8.180 nan 0.000 0.702 70 P HA -0.160 nan 4.420 nan 0.000 0.218 70 P C 1.610 178.978 177.300 0.115 0.000 1.148 70 P CA 2.270 65.426 63.100 0.092 0.000 0.822 70 P CB -0.244 31.481 31.700 0.043 0.000 0.784 71 T N -3.724 110.863 114.554 0.054 0.000 3.160 71 T HA 0.044 4.394 4.350 0.001 0.000 0.257 71 T C 1.586 176.201 174.700 -0.143 0.000 1.147 71 T CA 0.270 62.357 62.100 -0.023 0.000 1.064 71 T CB -0.934 67.915 68.868 -0.031 0.000 0.949 71 T HN -0.114 nan 8.240 nan 0.000 0.526 72 L N -0.288 120.789 121.223 -0.242 0.000 2.478 72 L HA 0.423 4.763 4.340 0.001 0.000 0.223 72 L C 0.076 176.581 176.870 -0.608 0.000 1.140 72 L CA 0.544 55.008 54.840 -0.628 0.000 0.842 72 L CB -0.398 40.977 42.059 -1.140 0.000 0.953 72 L HN 0.263 nan 8.230 nan 0.000 0.452 73 F N -0.622 119.196 119.950 -0.219 0.000 2.399 73 F HA 0.623 5.150 4.527 0.001 0.000 0.334 73 F C 0.975 176.708 175.800 -0.113 0.000 1.097 73 F CA -0.164 57.745 58.000 -0.153 0.000 1.076 73 F CB 1.243 40.102 39.000 -0.235 0.000 1.162 73 F HN -0.037 nan 8.300 nan 0.000 0.495 74 G N 1.886 110.750 108.800 0.108 0.000 2.381 74 G HA2 -0.057 3.904 3.960 0.001 0.000 0.672 74 G HA3 -0.057 3.904 3.960 0.001 0.000 0.672 74 G C -1.583 173.331 174.900 0.023 0.000 1.324 74 G CA -1.200 43.939 45.100 0.065 0.000 0.975 74 G HN 0.628 nan 8.290 nan 0.000 0.593 75 Q N 0.095 119.907 119.800 0.020 0.000 2.311 75 Q HA 0.398 4.738 4.340 0.001 0.000 0.272 75 Q C 1.603 177.593 176.000 -0.016 0.000 1.012 75 Q CA 1.670 57.476 55.803 0.005 0.000 0.891 75 Q CB 0.358 29.099 28.738 0.005 0.000 1.201 75 Q HN 2.463 nan 8.270 nan 0.000 0.391 76 G N 3.216 112.001 108.800 -0.024 0.000 2.189 76 G HA2 -0.257 3.703 3.960 0.001 0.000 0.267 76 G HA3 -0.257 3.703 3.960 0.001 0.000 0.267 76 G C 0.163 175.025 174.900 -0.063 0.000 0.975 76 G CA 0.303 45.380 45.100 -0.037 0.000 0.644 76 G HN 0.521 nan 8.290 nan 0.000 0.537 77 R N -0.251 120.200 120.500 -0.082 0.000 2.541 77 R HA 0.764 5.105 4.340 0.001 0.000 0.254 77 R C 1.798 177.968 176.300 -0.216 0.000 1.130 77 R CA 0.024 56.026 56.100 -0.164 0.000 1.152 77 R CB -0.213 29.978 30.300 -0.183 0.000 1.222 77 R HN 0.405 nan 8.270 nan 0.000 0.579 78 A N 0.732 123.303 122.820 -0.414 0.000 1.902 78 A HA -0.075 4.246 4.320 0.001 0.000 0.217 78 A C 0.429 177.760 177.584 -0.422 0.000 1.181 78 A CA 1.274 52.998 52.037 -0.522 0.000 0.623 78 A CB -0.334 18.129 19.000 -0.895 0.000 0.818 78 A HN 0.407 nan 8.150 nan 0.000 0.443 79 F N 1.243 120.923 119.950 -0.451 0.000 2.467 79 F HA 0.305 4.832 4.527 0.000 0.000 0.349 79 F C -0.066 175.602 175.800 -0.220 0.000 1.182 79 F CA -2.011 55.691 58.000 -0.498 0.000 1.279 79 F CB -0.088 38.208 39.000 -1.173 0.000 1.626 79 F HN 0.051 nan 8.300 nan 0.000 0.596 80 D N 1.687 122.203 120.400 0.194 0.000 2.393 80 D HA 0.037 4.678 4.640 0.001 0.000 0.232 80 D C 1.331 177.743 176.300 0.187 0.000 1.192 80 D CA 0.110 54.201 54.000 0.151 0.000 0.882 80 D CB 0.950 41.815 40.800 0.108 0.000 1.038 80 D HN 0.477 nan 8.370 nan 0.000 0.499 81 T N -0.181 114.477 114.554 0.173 0.000 3.098 81 T HA -0.072 4.278 4.350 0.001 0.000 0.266 81 T C 1.653 176.428 174.700 0.124 0.000 1.145 81 T CA 0.386 62.604 62.100 0.198 0.000 1.092 81 T CB 0.096 69.104 68.868 0.233 0.000 0.908 81 T HN 0.120 nan 8.240 nan 0.000 0.526 82 S N 1.298 117.033 115.700 0.058 0.000 2.446 82 S HA 0.132 4.603 4.470 0.001 0.000 0.225 82 S C 2.078 176.639 174.600 -0.066 0.000 1.016 82 S CA 0.221 58.423 58.200 0.004 0.000 0.943 82 S CB -0.005 63.186 63.200 -0.015 0.000 0.786 82 S HN 0.572 nan 8.310 nan 0.000 0.508 83 R N -1.022 119.380 120.500 -0.164 0.000 2.225 83 R HA 0.274 4.615 4.340 0.001 0.000 0.194 83 R C -0.419 175.607 176.300 -0.457 0.000 0.957 83 R CA 0.423 56.264 56.100 -0.431 0.000 1.042 83 R CB 0.369 30.187 30.300 -0.803 0.000 1.004 83 R HN 0.340 nan 8.270 nan 0.000 0.509 84 Y N -0.960 119.387 120.300 0.077 0.000 2.545 84 Y HA 0.307 4.858 4.550 0.001 0.000 0.348 84 Y C -0.894 175.111 175.900 0.175 0.000 1.002 84 Y CA -1.534 56.626 58.100 0.100 0.000 1.039 84 Y CB 1.633 40.127 38.460 0.056 0.000 1.271 84 Y HN -0.193 nan 8.280 nan 0.000 0.467 85 F N 4.815 124.895 119.950 0.216 0.000 2.350 85 F HA 0.501 5.028 4.527 0.001 0.000 0.365 85 F C -1.030 174.848 175.800 0.131 0.000 1.122 85 F CA -1.103 56.985 58.000 0.146 0.000 1.139 85 F CB 0.148 39.194 39.000 0.077 0.000 1.220 85 F HN 0.173 nan 8.300 nan 0.000 0.499 86 I N 8.396 128.844 120.570 -0.203 0.000 2.336 86 I HA 0.396 4.566 4.170 0.001 0.000 0.292 86 I C -0.213 175.728 176.117 -0.294 0.000 0.991 86 I CA -0.649 60.548 61.300 -0.172 0.000 1.227 86 I CB 1.077 39.116 38.000 0.066 0.000 1.366 86 I HN 0.623 nan 8.210 nan 0.000 0.466 87 I N 6.117 126.485 120.570 -0.337 0.000 2.647 87 I HA 0.506 4.677 4.170 0.001 0.000 0.295 87 I C -1.344 174.708 176.117 -0.109 0.000 1.078 87 I CA -0.363 60.761 61.300 -0.294 0.000 1.048 87 I CB 2.305 40.039 38.000 -0.444 0.000 1.239 87 I HN 0.715 nan 8.210 nan 0.000 0.421 88 C N 8.115 127.400 119.300 -0.025 0.000 2.431 88 C HA 0.698 5.158 4.460 0.001 0.000 0.321 88 C C -1.041 173.917 174.990 -0.054 0.000 1.202 88 C CA -0.541 58.483 59.018 0.010 0.000 1.398 88 C CB 0.447 28.293 27.740 0.177 0.000 2.047 88 C HN 0.676 nan 8.230 nan 0.000 0.465 89 L N 5.645 126.770 121.223 -0.163 0.000 2.317 89 L HA 0.505 4.845 4.340 0.001 0.000 0.281 89 L C 0.567 177.336 176.870 -0.169 0.000 1.024 89 L CA 0.040 54.710 54.840 -0.283 0.000 0.810 89 L CB 0.885 42.437 42.059 -0.846 0.000 1.240 89 L HN 0.721 nan 8.230 nan 0.000 0.427 90 N N 1.437 120.151 118.700 0.024 0.000 2.520 90 N HA 0.118 4.859 4.740 0.001 0.000 0.273 90 N C -0.899 174.790 175.510 0.300 0.000 1.155 90 N CA -0.408 52.766 53.050 0.206 0.000 0.967 90 N CB 0.512 39.102 38.487 0.171 0.000 1.092 90 N HN 0.441 nan 8.380 nan 0.000 0.457 91 Y N 2.075 122.624 120.300 0.415 0.000 2.457 91 Y HA 0.066 4.616 4.550 0.001 0.000 0.341 91 Y C 0.872 176.859 175.900 0.145 0.000 1.240 91 Y CA -0.853 57.357 58.100 0.183 0.000 1.437 91 Y CB 0.678 39.128 38.460 -0.016 0.000 1.328 91 Y HN 0.274 nan 8.280 nan 0.000 0.588 92 L N 1.898 123.282 121.223 0.268 0.000 2.485 92 L HA 0.115 4.456 4.340 0.001 0.000 0.275 92 L C 1.229 178.171 176.870 0.121 0.000 1.207 92 L CA 1.038 55.989 54.840 0.185 0.000 0.855 92 L CB -0.011 42.187 42.059 0.232 0.000 1.114 92 L HN 1.097 nan 8.230 nan 0.000 0.485 93 G N 1.516 110.233 108.800 -0.140 0.000 2.213 93 G HA2 -0.274 3.686 3.960 0.001 0.000 0.236 93 G HA3 -0.274 3.686 3.960 0.001 0.000 0.236 93 G C 0.372 175.151 174.900 -0.201 0.000 0.991 93 G CA 0.187 45.131 45.100 -0.261 0.000 0.629 93 G HN 0.658 nan 8.290 nan 0.000 0.517 94 S N 1.390 117.039 115.700 -0.085 0.000 2.592 94 S HA 0.566 5.036 4.470 0.001 0.000 0.271 94 S C -0.574 173.820 174.600 -0.344 0.000 1.326 94 S CA -0.454 57.696 58.200 -0.085 0.000 1.024 94 S CB 1.418 64.733 63.200 0.191 0.000 0.921 94 S HN 0.140 nan 8.310 nan 0.000 0.527 95 P HA 0.143 nan 4.420 nan 0.000 0.249 95 P C -0.133 176.808 177.300 -0.598 0.000 1.229 95 P CA 0.394 63.000 63.100 -0.824 0.000 0.788 95 P CB -0.121 30.693 31.700 -1.477 0.000 1.072 96 F N 0.144 120.058 119.950 -0.060 0.000 2.819 96 F HA 0.488 5.015 4.527 0.001 0.000 0.294 96 F C 1.793 177.604 175.800 0.018 0.000 1.166 96 F CA 0.186 58.190 58.000 0.006 0.000 1.374 96 F CB -0.052 38.958 39.000 0.017 0.000 0.956 96 F HN 0.083 nan 8.300 nan 0.000 0.509 97 G N -0.988 107.881 108.800 0.116 0.000 2.909 97 G HA2 -0.221 3.740 3.960 0.001 0.000 0.198 97 G HA3 -0.221 3.740 3.960 0.001 0.000 0.198 97 G C 0.555 175.499 174.900 0.073 0.000 1.124 97 G CA -0.190 44.964 45.100 0.091 0.000 0.796 97 G HN 0.203 nan 8.290 nan 0.000 0.489 98 S N 1.232 116.987 115.700 0.091 0.000 2.596 98 S HA 0.576 5.046 4.470 0.001 0.000 0.260 98 S C 0.927 175.548 174.600 0.035 0.000 1.336 98 S CA 0.239 58.497 58.200 0.096 0.000 0.993 98 S CB 1.093 64.386 63.200 0.156 0.000 0.923 98 S HN 1.658 nan 8.310 nan 0.000 0.567 99 A N 0.574 123.435 122.820 0.069 0.000 2.520 99 A HA 0.545 4.866 4.320 0.001 0.000 0.245 99 A C 0.749 178.106 177.584 -0.378 0.000 1.072 99 A CA 0.454 52.521 52.037 0.050 0.000 0.761 99 A CB -0.692 18.466 19.000 0.264 0.000 1.004 99 A HN 1.073 nan 8.150 nan 0.000 0.499 100 G N 1.273 109.648 108.800 -0.709 0.000 2.548 100 G HA2 0.513 4.473 3.960 0.001 0.000 0.301 100 G HA3 0.513 4.473 3.960 0.001 0.000 0.301 100 G C -2.627 171.777 174.900 -0.828 0.000 1.349 100 G CA -0.307 43.939 45.100 -1.423 0.000 0.792 100 G HN 0.223 nan 8.290 nan 0.000 0.481 101 P HA -0.036 nan 4.420 nan 0.000 0.218 101 P C 1.613 178.904 177.300 -0.014 0.000 1.146 101 P CA 1.274 64.318 63.100 -0.093 0.000 0.820 101 P CB 0.176 31.849 31.700 -0.045 0.000 0.778 102 C N -1.568 117.677 119.300 -0.090 0.000 2.594 102 C HA 0.140 4.600 4.460 0.001 0.000 0.265 102 C C 1.476 176.478 174.990 0.021 0.000 1.351 102 C CA 0.224 59.230 59.018 -0.019 0.000 1.744 102 C CB -1.395 26.325 27.740 -0.033 0.000 1.890 102 C HN 0.272 nan 8.230 nan 0.000 0.551 103 S N 1.153 116.889 115.700 0.059 0.000 2.646 103 S HA 0.482 4.952 4.470 0.001 0.000 0.276 103 S C -3.028 171.629 174.600 0.095 0.000 1.222 103 S CA -1.176 57.084 58.200 0.099 0.000 1.014 103 S CB 0.687 63.960 63.200 0.121 0.000 0.991 103 S HN 0.029 nan 8.310 nan 0.000 0.533 104 P HA 0.131 nan 4.420 nan 0.000 0.264 104 P C -0.812 176.301 177.300 -0.312 0.000 1.193 104 P CA 0.130 63.170 63.100 -0.100 0.000 0.763 104 P CB 0.206 31.875 31.700 -0.052 0.000 0.810 105 D N 5.098 125.195 120.400 -0.506 0.000 2.325 105 D HA 0.066 4.707 4.640 0.001 0.000 0.251 105 D C -1.236 174.858 176.300 -0.342 0.000 1.196 105 D CA -2.134 51.391 54.000 -0.792 0.000 0.866 105 D CB 0.612 41.048 40.800 -0.607 0.000 1.101 105 D HN 0.205 nan 8.370 nan 0.000 0.476 106 P HA -0.057 nan 4.420 nan 0.000 0.229 106 P C -0.468 176.795 177.300 -0.062 0.000 1.150 106 P CA 0.555 63.608 63.100 -0.079 0.000 0.765 106 P CB 0.314 32.014 31.700 0.000 0.000 0.783 107 D N 0.451 120.799 120.400 -0.086 0.000 2.781 107 D HA 0.512 5.153 4.640 0.001 0.000 0.254 107 D C 0.597 176.859 176.300 -0.063 0.000 1.213 107 D CA 0.052 54.020 54.000 -0.053 0.000 0.994 107 D CB 0.396 41.178 40.800 -0.030 0.000 1.019 107 D HN 0.131 nan 8.370 nan 0.000 0.514 113 P HA 0.007 nan 4.420 nan 0.000 0.272 113 P C 0.252 177.526 177.300 -0.044 0.000 1.230 113 P CA -0.096 62.969 63.100 -0.059 0.000 0.788 113 P CB 0.660 32.354 31.700 -0.011 0.000 0.949 114 Y N 1.131 121.460 120.300 0.049 0.000 2.193 114 Y HA -0.228 4.322 4.550 0.001 0.000 0.285 114 Y C 2.306 178.240 175.900 0.057 0.000 1.166 114 Y CA 2.078 60.239 58.100 0.101 0.000 1.181 114 Y CB -1.079 37.535 38.460 0.258 0.000 0.976 114 Y HN 0.708 nan 8.280 nan 0.000 0.520 115 G N 0.189 109.085 108.800 0.160 0.000 2.634 115 G HA2 -0.438 3.522 3.960 0.001 0.000 0.309 115 G HA3 -0.438 3.522 3.960 0.001 0.000 0.309 115 G C 1.293 176.251 174.900 0.096 0.000 1.265 115 G CA 0.900 46.022 45.100 0.036 0.000 0.998 115 G HN 0.758 nan 8.290 nan 0.000 0.551 116 A N -0.966 121.876 122.820 0.037 0.000 2.172 116 A HA 0.203 4.523 4.320 0.001 0.000 0.216 116 A C 2.016 179.677 177.584 0.128 0.000 1.154 116 A CA 2.247 54.334 52.037 0.084 0.000 0.701 116 A CB -0.205 18.801 19.000 0.011 0.000 0.789 116 A HN 0.403 nan 8.150 nan 0.000 0.465 117 K N -0.914 119.578 120.400 0.153 0.000 2.387 117 K HA 0.196 4.516 4.320 0.001 0.000 0.198 117 K C -0.226 176.488 176.600 0.190 0.000 1.022 117 K CA -0.517 55.862 56.287 0.153 0.000 1.128 117 K CB -0.622 31.959 32.500 0.136 0.000 0.853 117 K HN 0.504 nan 8.250 nan 0.000 0.523 118 F N 3.404 123.391 119.950 0.060 0.000 2.578 118 F HA 0.054 4.582 4.527 0.001 0.000 0.381 118 F C -1.649 174.099 175.800 -0.086 0.000 1.069 118 F CA -1.728 56.202 58.000 -0.117 0.000 1.231 118 F CB 0.379 39.283 39.000 -0.161 0.000 1.086 118 F HN -0.025 nan 8.300 nan 0.000 0.564 119 P HA 0.044 nan 4.420 nan 0.000 0.269 119 P C -0.771 176.309 177.300 -0.366 0.000 1.215 119 P CA -0.261 62.554 63.100 -0.476 0.000 0.780 119 P CB 0.454 31.843 31.700 -0.518 0.000 0.898 120 R N 1.205 121.612 120.500 -0.155 0.000 2.585 120 R HA 0.215 4.556 4.340 0.001 0.000 0.275 120 R C 0.476 176.721 176.300 -0.091 0.000 1.018 120 R CA 0.588 56.646 56.100 -0.070 0.000 1.072 120 R CB -0.500 29.779 30.300 -0.036 0.000 0.953 120 R HN 0.615 nan 8.270 nan 0.000 0.419 121 T N -1.748 112.791 114.554 -0.025 0.000 2.907 121 T HA 0.547 4.897 4.350 0.001 0.000 0.292 121 T C 0.177 174.865 174.700 -0.021 0.000 1.043 121 T CA -0.847 61.250 62.100 -0.007 0.000 1.003 121 T CB 2.143 71.054 68.868 0.071 0.000 1.084 121 T HN 0.550 nan 8.240 nan 0.000 0.483 122 T N -0.458 114.075 114.554 -0.034 0.000 2.949 122 T HA 0.513 4.863 4.350 0.001 0.000 0.287 122 T C 1.484 176.109 174.700 -0.126 0.000 1.034 122 T CA -1.170 60.884 62.100 -0.076 0.000 1.018 122 T CB 0.674 69.499 68.868 -0.071 0.000 1.135 122 T HN 0.428 nan 8.240 nan 0.000 0.532 123 I N 0.520 120.955 120.570 -0.225 0.000 2.208 123 I HA -0.133 4.037 4.170 0.001 0.000 0.245 123 I C 2.717 178.658 176.117 -0.293 0.000 1.097 123 I CA 1.482 62.516 61.300 -0.444 0.000 1.363 123 I CB -1.241 36.402 38.000 -0.595 0.000 1.051 123 I HN 0.733 nan 8.210 nan 0.000 0.413 124 R N 0.654 121.035 120.500 -0.199 0.000 2.120 124 R HA -0.164 4.176 4.340 0.001 0.000 0.234 124 R C 1.882 178.131 176.300 -0.085 0.000 1.123 124 R CA 1.360 57.358 56.100 -0.169 0.000 0.975 124 R CB -0.250 29.955 30.300 -0.160 0.000 0.866 124 R HN 0.429 nan 8.270 nan 0.000 0.446 125 D N 0.655 121.040 120.400 -0.026 0.000 2.117 125 D HA -0.140 4.500 4.640 0.001 0.000 0.197 125 D C 1.414 177.725 176.300 0.019 0.000 0.987 125 D CA 1.145 55.208 54.000 0.105 0.000 0.829 125 D CB -0.275 40.608 40.800 0.138 0.000 0.961 125 D HN 0.148 nan 8.370 nan 0.000 0.460 126 D N 0.425 120.783 120.400 -0.071 0.000 2.104 126 D HA -0.110 4.530 4.640 0.001 0.000 0.194 126 D C 2.338 178.411 176.300 -0.379 0.000 0.994 126 D CA 0.526 54.383 54.000 -0.239 0.000 0.830 126 D CB -0.300 40.505 40.800 0.008 0.000 0.959 126 D HN 0.062 nan 8.370 nan 0.000 0.452 127 V N 0.952 120.749 119.914 -0.195 0.000 2.343 127 V HA -0.252 3.869 4.120 0.001 0.000 0.247 127 V C 2.561 178.516 176.094 -0.231 0.000 1.051 127 V CA 1.824 63.898 62.300 -0.377 0.000 1.036 127 V CB -0.445 31.026 31.823 -0.587 0.000 0.654 127 V HN 0.103 nan 8.190 nan 0.000 0.451 128 R N 0.126 120.603 120.500 -0.039 0.000 2.066 128 R HA -0.095 4.245 4.340 0.001 0.000 0.232 128 R C 2.288 178.686 176.300 0.163 0.000 1.131 128 R CA 1.904 58.101 56.100 0.163 0.000 0.955 128 R CB -0.406 30.070 30.300 0.292 0.000 0.851 128 R HN 0.496 nan 8.270 nan 0.000 0.432 129 I N 0.092 120.629 120.570 -0.055 0.000 2.315 129 I HA -0.254 3.916 4.170 0.001 0.000 0.248 129 I C 1.595 177.752 176.117 0.067 0.000 1.117 129 I CA 1.472 62.587 61.300 -0.307 0.000 1.404 129 I CB -0.084 37.366 38.000 -0.917 0.000 1.071 129 I HN 0.413 nan 8.210 nan 0.000 0.419 130 H N -0.240 118.870 119.070 0.067 0.000 2.353 130 H HA -0.197 4.359 4.556 0.001 0.000 0.300 130 H C 2.296 177.810 175.328 0.309 0.000 1.090 130 H CA 1.074 57.254 56.048 0.220 0.000 1.327 130 H CB -0.034 29.988 29.762 0.433 0.000 1.383 130 H HN 0.255 nan 8.280 nan 0.000 0.508 131 R N 1.218 121.969 120.500 0.419 0.000 2.096 131 R HA -0.149 4.192 4.340 0.001 0.000 0.235 131 R C 2.092 178.510 176.300 0.196 0.000 1.127 131 R CA 1.302 57.625 56.100 0.371 0.000 0.968 131 R CB 0.023 30.405 30.300 0.136 0.000 0.861 131 R HN 0.479 nan 8.270 nan 0.000 0.440 132 Q N -0.301 119.592 119.800 0.154 0.000 2.096 132 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 132 Q C 2.132 178.187 176.000 0.093 0.000 0.982 132 Q CA 1.833 57.704 55.803 0.113 0.000 0.850 132 Q CB 0.044 28.859 28.738 0.129 0.000 0.901 132 Q HN 0.226 nan 8.270 nan 0.000 0.422 133 V N 1.141 121.113 119.914 0.098 0.000 2.307 133 V HA -0.263 3.858 4.120 0.001 0.000 0.245 133 V C 2.221 178.316 176.094 0.002 0.000 1.045 133 V CA 1.520 63.836 62.300 0.027 0.000 1.024 133 V CB -0.567 31.238 31.823 -0.030 0.000 0.651 133 V HN 0.370 nan 8.190 nan 0.000 0.449 134 L N -0.117 121.151 121.223 0.075 0.000 2.127 134 L HA -0.215 4.125 4.340 0.001 0.000 0.211 134 L C 2.299 179.221 176.870 0.086 0.000 1.089 134 L CA 1.473 56.370 54.840 0.095 0.000 0.757 134 L CB -0.772 41.418 42.059 0.220 0.000 0.899 134 L HN 0.366 nan 8.230 nan 0.000 0.434 135 D N -0.004 120.443 120.400 0.079 0.000 2.117 135 D HA -0.115 4.525 4.640 0.001 0.000 0.198 135 D C 2.355 178.670 176.300 0.026 0.000 0.982 135 D CA 0.970 54.996 54.000 0.043 0.000 0.828 135 D CB -0.059 40.752 40.800 0.018 0.000 0.967 135 D HN 0.183 nan 8.370 nan 0.000 0.464 136 R N 0.053 120.569 120.500 0.028 0.000 2.120 136 R HA -0.007 4.334 4.340 0.001 0.000 0.234 136 R C 2.143 178.447 176.300 0.006 0.000 1.123 136 R CA 0.548 56.661 56.100 0.022 0.000 0.975 136 R CB -0.178 30.142 30.300 0.034 0.000 0.866 136 R HN 0.243 nan 8.270 nan 0.000 0.446 137 L N -0.621 120.597 121.223 -0.009 0.000 2.552 137 L HA 0.109 4.449 4.340 0.001 0.000 0.227 137 L C 1.171 178.005 176.870 -0.059 0.000 1.146 137 L CA 0.537 55.355 54.840 -0.037 0.000 0.858 137 L CB 0.018 42.047 42.059 -0.049 0.000 0.969 137 L HN 0.449 nan 8.230 nan 0.000 0.451 138 G N 0.135 108.920 108.800 -0.024 0.000 2.136 138 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 138 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 138 G C 0.230 175.121 174.900 -0.016 0.000 0.989 138 G CA -0.004 45.081 45.100 -0.024 0.000 0.682 138 G HN 0.093 nan 8.290 nan 0.000 0.522 139 V N 0.328 120.251 119.914 0.014 0.000 2.529 139 V HA 0.210 4.331 4.120 0.001 0.000 0.292 139 V C 1.664 177.829 176.094 0.119 0.000 1.028 139 V CA 0.999 63.330 62.300 0.052 0.000 1.074 139 V CB 1.067 32.947 31.823 0.095 0.000 0.958 139 V HN 0.497 nan 8.190 nan 0.000 0.481 140 R N 2.535 123.092 120.500 0.094 0.000 2.279 140 R HA 0.280 4.620 4.340 0.001 0.000 0.195 140 R C 0.519 176.921 176.300 0.170 0.000 0.905 140 R CA 0.095 56.272 56.100 0.128 0.000 1.044 140 R CB 0.679 31.018 30.300 0.065 0.000 1.056 140 R HN 0.766 nan 8.270 nan 0.000 0.535 141 Q N 0.249 120.089 119.800 0.068 0.000 2.479 141 Q HA 0.372 4.712 4.340 0.001 0.000 0.276 141 Q C -1.792 174.112 176.000 -0.159 0.000 0.989 141 Q CA -0.575 55.203 55.803 -0.040 0.000 0.864 141 Q CB 2.168 30.913 28.738 0.013 0.000 1.444 141 Q HN 0.023 nan 8.270 nan 0.000 0.388 142 I N 2.466 122.840 120.570 -0.326 0.000 2.339 142 I HA 0.345 4.516 4.170 0.001 0.000 0.290 142 I C 0.802 176.818 176.117 -0.167 0.000 0.994 142 I CA -0.118 61.010 61.300 -0.287 0.000 1.191 142 I CB 1.761 39.478 38.000 -0.472 0.000 1.343 142 I HN 0.897 nan 8.210 nan 0.000 0.458 143 A N 5.307 128.063 122.820 -0.105 0.000 1.930 143 A HA 0.450 4.770 4.320 0.001 0.000 0.217 143 A C 1.010 178.525 177.584 -0.116 0.000 1.175 143 A CA 1.418 53.411 52.037 -0.073 0.000 0.627 143 A CB -0.031 18.967 19.000 -0.002 0.000 0.815 143 A HN 0.803 nan 8.150 nan 0.000 0.443 144 A N -2.198 120.527 122.820 -0.157 0.000 2.599 144 A HA 0.551 4.871 4.320 0.001 0.000 0.294 144 A C -1.306 176.186 177.584 -0.152 0.000 1.055 144 A CA -0.347 51.625 52.037 -0.109 0.000 0.683 144 A CB 0.786 19.734 19.000 -0.087 0.000 1.278 144 A HN 0.512 nan 8.150 nan 0.000 0.412 145 V N 1.303 121.164 119.914 -0.089 0.000 2.448 145 V HA 0.653 4.774 4.120 0.001 0.000 0.295 145 V C -0.502 175.595 176.094 0.004 0.000 1.025 145 V CA -0.522 61.702 62.300 -0.128 0.000 0.859 145 V CB 1.489 33.222 31.823 -0.151 0.000 0.988 145 V HN 0.778 nan 8.190 nan 0.000 0.431 146 V N 3.222 123.149 119.914 0.021 0.000 2.588 146 V HA 0.993 5.114 4.120 0.001 0.000 0.304 146 V C 0.305 176.518 176.094 0.198 0.000 1.042 146 V CA -0.164 62.216 62.300 0.133 0.000 0.877 146 V CB 1.843 33.793 31.823 0.212 0.000 0.996 146 V HN 1.085 nan 8.190 nan 0.000 0.425 147 G N 2.397 111.326 108.800 0.215 0.000 2.733 147 G HA2 0.781 4.741 3.960 0.001 0.000 0.297 147 G HA3 0.781 4.741 3.960 0.001 0.000 0.297 147 G C -1.062 173.876 174.900 0.062 0.000 1.452 147 G CA 0.187 45.404 45.100 0.194 0.000 0.940 147 G HN 1.076 nan 8.290 nan 0.000 0.547 151 G N 0.197 109.050 108.800 0.089 0.000 2.450 151 G HA2 -0.094 3.866 3.960 0.001 0.000 0.220 151 G HA3 -0.094 3.866 3.960 0.001 0.000 0.220 151 G C 1.215 176.217 174.900 0.170 0.000 1.130 151 G CA 1.194 46.408 45.100 0.189 0.000 0.760 151 G HN 0.613 nan 8.290 nan 0.000 0.557 152 G N 0.342 109.170 108.800 0.047 0.000 2.484 152 G HA2 -0.044 3.917 3.960 0.001 0.000 0.218 152 G HA3 -0.044 3.917 3.960 0.001 0.000 0.218 152 G C 1.799 176.719 174.900 0.033 0.000 1.130 152 G CA 0.723 45.848 45.100 0.043 0.000 0.784 152 G HN 0.449 nan 8.290 nan 0.000 0.543 153 M N -0.410 119.146 119.600 -0.074 0.000 2.160 153 M HA 0.069 4.549 4.480 0.001 0.000 0.264 153 M C 2.332 178.538 176.300 -0.158 0.000 1.073 153 M CA 1.080 56.194 55.300 -0.310 0.000 1.142 153 M CB -0.337 31.762 32.600 -0.835 0.000 1.358 153 M HN 0.198 nan 8.290 nan 0.000 0.422 154 H N 0.029 119.074 119.070 -0.042 0.000 2.319 154 H HA -0.103 4.453 4.556 0.001 0.000 0.299 154 H C 2.200 177.750 175.328 0.370 0.000 1.092 154 H CA 2.134 58.265 56.048 0.139 0.000 1.302 154 H CB -0.835 29.090 29.762 0.271 0.000 1.373 154 H HN 0.286 nan 8.280 nan 0.000 0.497 155 T N 0.978 115.810 114.554 0.464 0.000 2.597 155 T HA -0.214 4.136 4.350 0.001 0.000 0.267 155 T C 2.177 177.087 174.700 0.350 0.000 1.053 155 T CA 1.663 64.001 62.100 0.398 0.000 1.165 155 T CB -0.545 68.461 68.868 0.230 0.000 0.863 155 T HN 0.185 nan 8.240 nan 0.000 0.427 156 L N 0.637 122.013 121.223 0.256 0.000 2.079 156 L HA -0.115 4.225 4.340 0.001 0.000 0.210 156 L C 2.922 180.004 176.870 0.355 0.000 1.081 156 L CA 1.196 56.193 54.840 0.262 0.000 0.752 156 L CB -0.481 41.728 42.059 0.250 0.000 0.896 156 L HN 0.212 nan 8.230 nan 0.000 0.433 157 E N -0.793 119.569 120.200 0.269 0.000 2.107 157 E HA -0.197 4.153 4.350 0.001 0.000 0.191 157 E C 2.027 178.687 176.600 0.099 0.000 0.982 157 E CA 1.093 57.581 56.400 0.146 0.000 0.809 157 E CB -0.203 29.443 29.700 -0.090 0.000 0.756 157 E HN 0.533 nan 8.360 nan 0.000 0.459 158 W N 1.479 122.868 121.300 0.148 0.000 2.338 158 W HA -0.189 4.472 4.660 0.001 0.000 0.304 158 W C 2.532 179.167 176.519 0.193 0.000 1.212 158 W CA 1.526 58.994 57.345 0.205 0.000 1.264 158 W CB -0.380 29.247 29.460 0.278 0.000 1.142 158 W HN 0.076 nan 8.180 nan 0.000 0.512 159 A N -0.723 122.319 122.820 0.371 0.000 2.024 159 A HA -0.201 4.119 4.320 0.001 0.000 0.220 159 A C 1.593 179.194 177.584 0.028 0.000 1.164 159 A CA 1.309 53.447 52.037 0.169 0.000 0.643 159 A CB -1.226 17.784 19.000 0.015 0.000 0.806 159 A HN 0.317 nan 8.150 nan 0.000 0.451 160 F N -1.332 118.625 119.950 0.013 0.000 2.451 160 F HA -0.015 4.512 4.527 0.001 0.000 0.299 160 F C 1.667 177.474 175.800 0.012 0.000 1.101 160 F CA 0.586 58.561 58.000 -0.042 0.000 1.436 160 F CB -0.640 38.278 39.000 -0.137 0.000 1.074 160 F HN 0.268 nan 8.300 nan 0.000 0.553 161 F N 0.420 120.548 119.950 0.298 0.000 2.373 161 F HA 0.075 4.602 4.527 0.001 0.000 0.300 161 F C 1.583 177.516 175.800 0.222 0.000 1.080 161 F CA 0.607 58.770 58.000 0.272 0.000 1.417 161 F CB -0.610 38.654 39.000 0.438 0.000 1.070 161 F HN 0.048 nan 8.300 nan 0.000 0.546 162 G N -0.139 108.857 108.800 0.327 0.000 2.619 162 G HA2 -0.149 3.811 3.960 0.001 0.000 0.686 162 G HA3 -0.149 3.811 3.960 0.001 0.000 0.686 162 G C -2.280 172.740 174.900 0.200 0.000 1.256 162 G CA -0.540 44.682 45.100 0.204 0.000 0.826 162 G HN -0.092 nan 8.290 nan 0.000 0.619 163 P HA 0.005 nan 4.420 nan 0.000 0.230 163 P C 1.097 178.463 177.300 0.110 0.000 1.158 163 P CA 1.366 64.526 63.100 0.099 0.000 0.769 163 P CB 0.291 32.028 31.700 0.062 0.000 0.807 164 E N -1.391 118.893 120.200 0.139 0.000 2.112 164 E HA -0.168 4.182 4.350 0.001 0.000 0.190 164 E C 1.747 178.466 176.600 0.199 0.000 0.979 164 E CA 0.703 57.187 56.400 0.140 0.000 0.814 164 E CB -0.249 29.526 29.700 0.126 0.000 0.762 164 E HN 0.154 nan 8.360 nan 0.000 0.460 165 Y N -0.291 120.072 120.300 0.104 0.000 2.389 165 Y HA 0.162 4.713 4.550 0.001 0.000 0.292 165 Y C 0.122 176.099 175.900 0.129 0.000 1.117 165 Y CA 0.444 58.606 58.100 0.102 0.000 1.195 165 Y CB 0.794 39.313 38.460 0.099 0.000 1.076 165 Y HN -0.269 nan 8.280 nan 0.000 0.548 166 V N 3.207 123.192 119.914 0.118 0.000 2.326 166 V HA 0.289 4.410 4.120 0.001 0.000 0.281 166 V C 0.620 176.745 176.094 0.052 0.000 1.015 166 V CA -0.543 61.776 62.300 0.032 0.000 0.823 166 V CB 1.348 33.299 31.823 0.213 0.000 1.009 166 V HN 0.238 nan 8.190 nan 0.000 0.436 167 R N 2.453 122.951 120.500 -0.003 0.000 2.090 167 R HA 0.150 4.490 4.340 0.001 0.000 0.228 167 R C 0.210 176.524 176.300 0.024 0.000 1.110 167 R CA 0.844 56.948 56.100 0.007 0.000 0.973 167 R CB 0.294 30.581 30.300 -0.021 0.000 0.869 167 R HN 0.509 nan 8.270 nan 0.000 0.440 168 K N 0.258 120.683 120.400 0.040 0.000 2.551 168 K HA 0.421 4.741 4.320 0.001 0.000 0.269 168 K C -1.110 175.593 176.600 0.171 0.000 0.949 168 K CA -0.624 55.741 56.287 0.131 0.000 0.849 168 K CB 2.760 35.307 32.500 0.078 0.000 1.411 168 K HN -0.040 nan 8.250 nan 0.000 0.432 169 I N -1.967 118.748 120.570 0.241 0.000 2.647 169 I HA 0.598 4.769 4.170 0.001 0.000 0.295 169 I C -0.868 175.305 176.117 0.092 0.000 1.078 169 I CA -1.115 60.280 61.300 0.157 0.000 1.048 169 I CB 2.157 40.229 38.000 0.121 0.000 1.239 169 I HN 0.183 nan 8.210 nan 0.000 0.421 170 V N 5.232 125.181 119.914 0.060 0.000 2.315 170 V HA 0.382 4.503 4.120 0.001 0.000 0.265 170 V C -2.382 173.736 176.094 0.039 0.000 1.019 170 V CA -1.220 61.063 62.300 -0.028 0.000 0.824 170 V CB 0.818 32.633 31.823 -0.012 0.000 1.072 170 V HN 0.650 nan 8.190 nan 0.000 0.448 171 P HA 0.482 nan 4.420 nan 0.000 0.281 171 P C -0.673 176.688 177.300 0.102 0.000 1.252 171 P CA -0.061 63.088 63.100 0.082 0.000 0.778 171 P CB 1.525 33.278 31.700 0.087 0.000 0.895 172 I N 1.819 122.446 120.570 0.095 0.000 2.466 172 I HA 0.465 4.636 4.170 0.001 0.000 0.289 172 I C 0.159 176.347 176.117 0.118 0.000 1.026 172 I CA -1.110 60.257 61.300 0.112 0.000 1.078 172 I CB 1.841 39.867 38.000 0.043 0.000 1.249 172 I HN 0.437 nan 8.210 nan 0.000 0.429 173 A N 3.444 126.462 122.820 0.329 0.000 2.362 173 A HA -0.133 4.187 4.320 0.001 0.000 0.290 173 A C 0.158 177.929 177.584 0.312 0.000 1.441 173 A CA 1.468 53.804 52.037 0.498 0.000 0.743 173 A CB -1.532 17.749 19.000 0.469 0.000 1.125 173 A HN 0.878 nan 8.150 nan 0.000 0.378 174 T N -1.021 113.693 114.554 0.267 0.000 2.645 174 T HA 0.855 5.206 4.350 0.001 0.000 0.300 174 T C -0.247 174.258 174.700 -0.325 0.000 1.210 174 T CA 0.673 62.532 62.100 -0.401 0.000 1.034 174 T CB 1.382 70.144 68.868 -0.177 0.000 1.537 174 T HN 2.130 nan 8.240 nan 0.000 0.492 175 S N -0.845 114.719 115.700 -0.226 0.000 2.618 175 S HA 0.439 4.910 4.470 0.001 0.000 0.277 175 S C 0.767 175.470 174.600 0.172 0.000 1.138 175 S CA -0.579 57.626 58.200 0.007 0.000 0.844 175 S CB 0.899 64.211 63.200 0.187 0.000 1.127 175 S HN 0.825 nan 8.310 nan 0.000 0.474 176 C N 0.472 119.829 119.300 0.095 0.000 2.481 176 C HA 0.456 4.917 4.460 0.001 0.000 0.275 176 C C 1.187 176.022 174.990 -0.258 0.000 1.419 176 C CA 0.181 59.215 59.018 0.027 0.000 1.773 176 C CB -1.453 26.279 27.740 -0.013 0.000 1.862 176 C HN 0.845 nan 8.230 nan 0.000 0.530 177 R N -0.122 120.305 120.500 -0.121 0.000 2.687 177 R HA 0.292 4.632 4.340 0.001 0.000 0.265 177 R C -1.343 175.009 176.300 0.086 0.000 1.048 177 R CA -0.481 55.514 56.100 -0.175 0.000 0.884 177 R CB 0.572 30.799 30.300 -0.121 0.000 1.258 177 R HN 0.045 nan 8.270 nan 0.000 0.469 178 Q N 1.784 121.649 119.800 0.108 0.000 2.286 178 Q HA 0.171 4.511 4.340 0.001 0.000 0.290 178 Q C -1.020 175.055 176.000 0.125 0.000 1.049 178 Q CA 0.579 56.477 55.803 0.158 0.000 0.923 178 Q CB 0.836 29.662 28.738 0.146 0.000 1.183 178 Q HN 0.562 nan 8.270 nan 0.000 0.383 179 S N 1.794 117.588 115.700 0.158 0.000 2.621 179 S HA 0.667 5.138 4.470 0.001 0.000 0.302 179 S C 1.033 175.730 174.600 0.162 0.000 1.093 179 S CA -0.506 57.787 58.200 0.154 0.000 1.017 179 S CB 1.549 64.864 63.200 0.192 0.000 1.077 179 S HN 0.760 nan 8.310 nan 0.000 0.517 180 G N 0.614 109.503 108.800 0.149 0.000 2.442 180 G HA2 -0.190 3.771 3.960 0.001 0.000 0.219 180 G HA3 -0.190 3.771 3.960 0.001 0.000 0.219 180 G C 1.123 176.135 174.900 0.187 0.000 1.141 180 G CA 0.543 45.724 45.100 0.135 0.000 0.763 180 G HN 0.841 nan 8.290 nan 0.000 0.554 181 W N 0.521 121.833 121.300 0.021 0.000 2.332 181 W HA -0.213 4.447 4.660 0.001 0.000 0.321 181 W C 2.387 178.966 176.519 0.100 0.000 1.219 181 W CA 1.532 58.901 57.345 0.040 0.000 1.277 181 W CB -0.528 28.975 29.460 0.071 0.000 1.161 181 W HN 0.270 nan 8.180 nan 0.000 0.476 182 C N 0.661 120.069 119.300 0.180 0.000 2.440 182 C HA -0.081 4.380 4.460 0.001 0.000 0.278 182 C C 3.128 178.207 174.990 0.147 0.000 1.295 182 C CA 1.474 60.535 59.018 0.072 0.000 1.738 182 C CB -1.609 26.189 27.740 0.097 0.000 1.987 182 C HN 0.500 nan 8.230 nan 0.000 0.492 183 A N 0.759 123.660 122.820 0.135 0.000 1.908 183 A HA -0.014 4.306 4.320 0.001 0.000 0.218 183 A C 2.359 179.973 177.584 0.050 0.000 1.181 183 A CA 2.248 54.366 52.037 0.135 0.000 0.627 183 A CB -0.881 18.183 19.000 0.106 0.000 0.818 183 A HN 0.578 nan 8.150 nan 0.000 0.445 184 A N -1.367 121.403 122.820 -0.083 0.000 1.855 184 A HA -0.134 4.187 4.320 0.001 0.000 0.215 184 A C 2.012 179.380 177.584 -0.360 0.000 1.191 184 A CA 1.330 53.217 52.037 -0.250 0.000 0.613 184 A CB -1.000 17.770 19.000 -0.385 0.000 0.829 184 A HN 0.738 nan 8.150 nan 0.000 0.442 185 W N -1.183 119.848 121.300 -0.448 0.000 2.338 185 W HA -0.154 4.506 4.660 0.001 0.000 0.304 185 W C 2.021 178.215 176.519 -0.542 0.000 1.212 185 W CA 1.001 57.975 57.345 -0.618 0.000 1.264 185 W CB -0.484 28.413 29.460 -0.939 0.000 1.142 185 W HN 0.373 nan 8.180 nan 0.000 0.512 186 F N -0.419 119.572 119.950 0.068 0.000 2.293 186 F HA -0.100 4.427 4.527 0.001 0.000 0.297 186 F C 2.335 178.163 175.800 0.047 0.000 1.089 186 F CA 1.355 59.402 58.000 0.079 0.000 1.377 186 F CB -0.681 38.387 39.000 0.114 0.000 1.051 186 F HN -0.209 nan 8.300 nan 0.000 0.511 187 E N 0.507 120.798 120.200 0.151 0.000 2.077 187 E HA -0.158 4.193 4.350 0.001 0.000 0.193 187 E C 2.022 178.613 176.600 -0.014 0.000 0.989 187 E CA 2.087 58.530 56.400 0.072 0.000 0.800 187 E CB -0.601 29.133 29.700 0.057 0.000 0.746 187 E HN 0.180 nan 8.360 nan 0.000 0.452 188 T N 0.736 115.248 114.554 -0.070 0.000 2.684 188 T HA -0.214 4.136 4.350 0.001 0.000 0.267 188 T C 1.797 176.450 174.700 -0.078 0.000 1.036 188 T CA 1.753 63.790 62.100 -0.105 0.000 1.148 188 T CB -0.285 68.476 68.868 -0.178 0.000 0.863 188 T HN 0.308 nan 8.240 nan 0.000 0.436 189 Q N 0.363 120.148 119.800 -0.026 0.000 2.050 189 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 189 Q C 2.675 178.636 176.000 -0.064 0.000 0.980 189 Q CA 1.255 57.058 55.803 0.000 0.000 0.840 189 Q CB -0.151 28.681 28.738 0.156 0.000 0.898 189 Q HN 0.457 nan 8.270 nan 0.000 0.424 190 R N 0.504 120.953 120.500 -0.085 0.000 2.081 190 R HA -0.155 4.186 4.340 0.001 0.000 0.235 190 R C 2.281 178.098 176.300 -0.805 0.000 1.131 190 R CA 1.365 57.212 56.100 -0.422 0.000 0.960 190 R CB -0.218 29.819 30.300 -0.438 0.000 0.856 190 R HN 0.385 nan 8.270 nan 0.000 0.436 191 Q N 0.030 119.558 119.800 -0.453 0.000 2.135 191 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 191 Q C 2.356 178.240 176.000 -0.193 0.000 0.981 191 Q CA 1.530 57.186 55.803 -0.245 0.000 0.856 191 Q CB -0.271 28.444 28.738 -0.037 0.000 0.902 191 Q HN 0.421 nan 8.270 nan 0.000 0.425 192 C N 0.191 119.379 119.300 -0.188 0.000 2.403 192 C HA -0.174 4.287 4.460 0.001 0.000 0.277 192 C C 2.453 177.334 174.990 -0.182 0.000 1.248 192 C CA 0.619 59.547 59.018 -0.150 0.000 1.762 192 C CB -0.915 26.739 27.740 -0.143 0.000 2.014 192 C HN 0.464 nan 8.230 nan 0.000 0.486 193 I N -0.942 119.447 120.570 -0.302 0.000 2.277 193 I HA -0.131 4.040 4.170 0.001 0.000 0.243 193 I C 2.362 178.226 176.117 -0.421 0.000 1.094 193 I CA 1.318 62.404 61.300 -0.357 0.000 1.393 193 I CB -0.545 37.210 38.000 -0.408 0.000 1.078 193 I HN 0.210 nan 8.210 nan 0.000 0.417 194 Y N 0.983 121.020 120.300 -0.437 0.000 2.241 194 Y HA -0.262 4.288 4.550 0.001 0.000 0.286 194 Y C 2.063 177.906 175.900 -0.095 0.000 1.166 194 Y CA 0.827 58.705 58.100 -0.371 0.000 1.203 194 Y CB -1.086 37.291 38.460 -0.138 0.000 0.977 194 Y HN 0.249 nan 8.280 nan 0.000 0.529 195 D N -0.657 119.785 120.400 0.070 0.000 2.340 195 D HA -0.044 4.597 4.640 0.001 0.000 0.220 195 D C 0.126 176.461 176.300 0.058 0.000 1.039 195 D CA 0.399 54.441 54.000 0.071 0.000 0.866 195 D CB -0.164 40.658 40.800 0.035 0.000 0.913 195 D HN 0.241 nan 8.370 nan 0.000 0.523 196 D N 1.246 121.673 120.400 0.044 0.000 2.317 196 D HA 0.029 4.669 4.640 0.001 0.000 0.252 196 D C -1.474 174.899 176.300 0.121 0.000 1.174 196 D CA -1.791 52.240 54.000 0.051 0.000 0.866 196 D CB 1.970 42.776 40.800 0.010 0.000 1.127 196 D HN -0.032 nan 8.370 nan 0.000 0.467 197 P HA -0.094 nan 4.420 nan 0.000 0.228 197 P C 0.718 178.089 177.300 0.119 0.000 1.151 197 P CA 0.709 63.873 63.100 0.106 0.000 0.770 197 P CB 0.418 32.159 31.700 0.068 0.000 0.786 198 K N -1.385 119.083 120.400 0.113 0.000 2.418 198 K HA -0.082 4.238 4.320 0.001 0.000 0.195 198 K C 2.034 178.739 176.600 0.175 0.000 1.035 198 K CA 0.313 56.666 56.287 0.110 0.000 1.003 198 K CB -0.390 32.147 32.500 0.062 0.000 0.793 198 K HN 0.172 nan 8.250 nan 0.000 0.494 199 Y N 1.402 121.743 120.300 0.068 0.000 2.224 199 Y HA -0.160 4.390 4.550 0.001 0.000 0.289 199 Y C 0.573 176.619 175.900 0.243 0.000 1.146 199 Y CA 1.016 59.198 58.100 0.137 0.000 1.182 199 Y CB 0.094 38.636 38.460 0.138 0.000 0.983 199 Y HN -0.059 nan 8.280 nan 0.000 0.524 200 L N 1.884 123.160 121.223 0.088 0.000 3.737 200 L HA -0.367 3.973 4.340 0.001 0.000 0.418 200 L C -0.129 176.612 176.870 -0.215 0.000 1.216 200 L CA 0.899 55.726 54.840 -0.022 0.000 0.915 200 L CB -1.863 40.209 42.059 0.022 0.000 1.834 200 L HN 0.470 nan 8.230 nan 0.000 0.943 201 D N -0.534 119.615 120.400 -0.418 0.000 3.041 201 D HA -0.178 4.462 4.640 0.001 0.000 0.220 201 D C 1.215 177.141 176.300 -0.624 0.000 1.157 201 D CA 2.243 55.990 54.000 -0.421 0.000 0.876 201 D CB -1.044 39.680 40.800 -0.127 0.000 1.107 201 D HN 0.952 nan 8.370 nan 0.000 0.422 202 G N -0.749 107.376 108.800 -1.126 0.000 2.175 202 G HA2 -0.302 3.658 3.960 0.001 0.000 0.244 202 G HA3 -0.302 3.658 3.960 0.001 0.000 0.244 202 G C 0.581 175.277 174.900 -0.339 0.000 0.982 202 G CA 0.379 45.202 45.100 -0.462 0.000 0.641 202 G HN 0.402 nan 8.290 nan 0.000 0.527 203 E N -0.001 120.032 120.200 -0.280 0.000 2.463 203 E HA 0.167 4.518 4.350 0.001 0.000 0.193 203 E C 0.944 177.431 176.600 -0.188 0.000 1.041 203 E CA -0.247 56.019 56.400 -0.223 0.000 0.879 203 E CB -0.230 29.394 29.700 -0.126 0.000 0.997 203 E HN 0.823 nan 8.360 nan 0.000 0.478 204 Y N 1.178 121.432 120.300 -0.076 0.000 2.788 204 Y HA 0.066 4.617 4.550 0.001 0.000 0.341 204 Y C 0.472 176.376 175.900 0.007 0.000 1.258 204 Y CA -1.307 56.786 58.100 -0.013 0.000 1.503 204 Y CB 0.105 38.585 38.460 0.033 0.000 1.325 204 Y HN -0.242 nan 8.280 nan 0.000 0.614 205 D N 2.420 122.900 120.400 0.133 0.000 2.350 205 D HA -0.009 4.631 4.640 0.001 0.000 0.249 205 D C 0.766 177.180 176.300 0.190 0.000 1.119 205 D CA -0.274 53.771 54.000 0.075 0.000 0.886 205 D CB 1.662 42.496 40.800 0.057 0.000 1.195 205 D HN 0.609 nan 8.370 nan 0.000 0.437 206 V N 2.951 122.934 119.914 0.115 0.000 2.688 206 V HA -0.162 3.959 4.120 0.001 0.000 0.256 206 V C 0.577 176.772 176.094 0.168 0.000 1.084 206 V CA 1.950 64.361 62.300 0.185 0.000 1.103 206 V CB -0.271 31.603 31.823 0.086 0.000 0.688 206 V HN 0.600 nan 8.190 nan 0.000 0.480 207 D N -0.387 120.074 120.400 0.103 0.000 2.463 207 D HA 0.178 4.818 4.640 0.001 0.000 0.224 207 D C -0.100 176.245 176.300 0.074 0.000 1.174 207 D CA 0.182 54.220 54.000 0.062 0.000 0.829 207 D CB 0.566 41.376 40.800 0.016 0.000 0.993 207 D HN 0.467 nan 8.370 nan 0.000 0.497 208 D N 1.001 121.473 120.400 0.120 0.000 2.849 208 D HA 0.030 4.671 4.640 0.001 0.000 0.314 208 D C -0.048 176.316 176.300 0.106 0.000 1.210 208 D CA -0.299 53.761 54.000 0.099 0.000 0.756 208 D CB 0.360 41.214 40.800 0.091 0.000 1.222 208 D HN -0.219 nan 8.370 nan 0.000 0.521 209 Q N 0.938 120.767 119.800 0.049 0.000 2.454 209 Q HA 0.186 4.526 4.340 0.001 0.000 0.247 209 Q C -1.955 173.950 176.000 -0.159 0.000 1.028 209 Q CA -1.175 54.541 55.803 -0.145 0.000 0.910 209 Q CB 0.438 29.122 28.738 -0.090 0.000 1.276 209 Q HN 0.314 nan 8.270 nan 0.000 0.489 210 P HA 0.015 nan 4.420 nan 0.000 0.249 210 P C 0.586 177.826 177.300 -0.100 0.000 1.737 210 P CA 0.221 63.252 63.100 -0.116 0.000 1.128 210 P CB -0.072 31.584 31.700 -0.074 0.000 1.942 211 V N 3.136 123.012 119.914 -0.064 0.000 2.427 211 V HA -0.213 3.907 4.120 0.001 0.000 0.248 211 V C 2.601 178.671 176.094 -0.041 0.000 1.051 211 V CA 1.624 63.897 62.300 -0.045 0.000 1.048 211 V CB -0.587 31.224 31.823 -0.020 0.000 0.666 211 V HN 0.370 nan 8.190 nan 0.000 0.456 212 R N 0.384 120.862 120.500 -0.037 0.000 2.075 212 R HA -0.047 4.294 4.340 0.001 0.000 0.232 212 R C 2.456 178.720 176.300 -0.061 0.000 1.126 212 R CA 1.447 57.525 56.100 -0.038 0.000 0.963 212 R CB -1.342 28.943 30.300 -0.026 0.000 0.858 212 R HN 0.537 nan 8.270 nan 0.000 0.435 213 G N 1.784 110.540 108.800 -0.074 0.000 2.459 213 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 213 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 213 G C 1.634 176.447 174.900 -0.144 0.000 1.183 213 G CA 0.415 45.449 45.100 -0.111 0.000 0.776 213 G HN 0.160 nan 8.290 nan 0.000 0.552 214 L N -0.145 120.999 121.223 -0.133 0.000 2.012 214 L HA -0.103 4.238 4.340 0.001 0.000 0.210 214 L C 2.944 179.755 176.870 -0.099 0.000 1.073 214 L CA 1.600 56.355 54.840 -0.142 0.000 0.748 214 L CB -0.370 41.641 42.059 -0.080 0.000 0.891 214 L HN 0.350 nan 8.230 nan 0.000 0.431 215 E N -0.875 119.294 120.200 -0.051 0.000 2.070 215 E HA -0.255 4.095 4.350 0.001 0.000 0.197 215 E C 1.940 178.473 176.600 -0.112 0.000 1.004 215 E CA 2.176 58.547 56.400 -0.047 0.000 0.805 215 E CB 0.018 29.693 29.700 -0.042 0.000 0.744 215 E HN 0.514 nan 8.360 nan 0.000 0.451 216 T N 0.492 114.976 114.554 -0.117 0.000 2.737 216 T HA -0.113 4.237 4.350 0.001 0.000 0.265 216 T C 1.936 176.537 174.700 -0.166 0.000 1.038 216 T CA 1.125 63.150 62.100 -0.124 0.000 1.144 216 T CB -0.302 68.507 68.868 -0.099 0.000 0.866 216 T HN 0.274 nan 8.240 nan 0.000 0.434 217 A N 1.804 124.502 122.820 -0.204 0.000 1.927 217 A HA -0.212 4.109 4.320 0.001 0.000 0.220 217 A C 2.297 179.705 177.584 -0.294 0.000 1.185 217 A CA 2.139 54.029 52.037 -0.245 0.000 0.639 217 A CB -0.542 18.230 19.000 -0.379 0.000 0.820 217 A HN 0.297 nan 8.150 nan 0.000 0.451 218 R N -0.088 120.196 120.500 -0.359 0.000 2.073 218 R HA 0.015 4.355 4.340 0.001 0.000 0.229 218 R C 2.030 178.110 176.300 -0.367 0.000 1.120 218 R CA 1.793 57.618 56.100 -0.458 0.000 0.967 218 R CB -0.412 29.542 30.300 -0.577 0.000 0.862 218 R HN 0.583 nan 8.270 nan 0.000 0.436 219 K N -0.048 120.192 120.400 -0.267 0.000 2.020 219 K HA -0.164 4.157 4.320 0.001 0.000 0.212 219 K C 2.042 178.487 176.600 -0.258 0.000 1.050 219 K CA 2.087 58.235 56.287 -0.231 0.000 0.929 219 K CB -0.341 32.062 32.500 -0.160 0.000 0.714 219 K HN 0.188 nan 8.250 nan 0.000 0.443 220 I N 0.852 121.275 120.570 -0.245 0.000 2.142 220 I HA -0.310 3.861 4.170 0.001 0.000 0.240 220 I C 2.574 178.411 176.117 -0.467 0.000 1.078 220 I CA 1.271 62.411 61.300 -0.265 0.000 1.343 220 I CB -0.516 37.395 38.000 -0.147 0.000 1.046 220 I HN 0.185 nan 8.210 nan 0.000 0.405 221 A N 1.113 123.631 122.820 -0.503 0.000 1.892 221 A HA -0.275 4.046 4.320 0.001 0.000 0.218 221 A C 2.082 178.946 177.584 -1.200 0.000 1.188 221 A CA 2.322 53.881 52.037 -0.797 0.000 0.631 221 A CB -0.885 17.811 19.000 -0.505 0.000 0.822 221 A HN 0.452 nan 8.150 nan 0.000 0.447 222 N N -0.126 118.119 118.700 -0.757 0.000 2.149 222 N HA -0.116 4.625 4.740 0.001 0.000 0.188 222 N C 1.636 176.936 175.510 -0.350 0.000 1.019 222 N CA 1.347 54.093 53.050 -0.507 0.000 0.857 222 N CB -0.460 37.865 38.487 -0.269 0.000 0.997 222 N HN 0.542 nan 8.380 nan 0.000 0.426 223 L N 0.671 121.686 121.223 -0.346 0.000 2.109 223 L HA -0.102 4.238 4.340 0.001 0.000 0.207 223 L C 2.334 179.021 176.870 -0.305 0.000 1.086 223 L CA 1.338 56.043 54.840 -0.226 0.000 0.760 223 L CB -0.740 41.204 42.059 -0.192 0.000 0.910 223 L HN 0.308 nan 8.230 nan 0.000 0.437 224 T N -3.374 110.838 114.554 -0.570 0.000 2.897 224 T HA -0.232 4.119 4.350 0.001 0.000 0.271 224 T C 1.520 176.113 174.700 -0.177 0.000 1.084 224 T CA 1.064 62.798 62.100 -0.610 0.000 1.123 224 T CB -0.475 67.760 68.868 -1.055 0.000 0.865 224 T HN 0.204 nan 8.240 nan 0.000 0.496 225 Y N 1.241 121.472 120.300 -0.115 0.000 2.544 225 Y HA 0.407 4.957 4.550 0.001 0.000 0.286 225 Y C 1.383 177.331 175.900 0.079 0.000 1.141 225 Y CA -0.761 57.376 58.100 0.061 0.000 1.299 225 Y CB -0.222 38.279 38.460 0.068 0.000 1.030 225 Y HN 0.143 nan 8.280 nan 0.000 0.543 226 K N 0.590 121.087 120.400 0.162 0.000 2.177 226 K HA 0.479 4.799 4.320 0.001 0.000 0.238 226 K C 0.456 177.120 176.600 0.106 0.000 1.015 226 K CA -0.290 56.076 56.287 0.131 0.000 0.922 226 K CB 1.273 33.839 32.500 0.110 0.000 1.127 226 K HN 0.092 nan 8.250 nan 0.000 0.469 227 S N -1.274 114.483 115.700 0.094 0.000 2.638 227 S HA 0.338 4.808 4.470 0.001 0.000 0.302 227 S C 0.887 175.522 174.600 0.058 0.000 1.096 227 S CA -0.798 57.448 58.200 0.076 0.000 0.953 227 S CB 2.381 65.624 63.200 0.073 0.000 1.107 227 S HN 0.609 nan 8.310 nan 0.000 0.503 228 K N 0.844 121.273 120.400 0.048 0.000 2.002 228 K HA 0.024 4.344 4.320 0.001 0.000 0.209 228 K C -1.072 175.550 176.600 0.036 0.000 1.048 228 K CA 1.488 57.801 56.287 0.042 0.000 0.930 228 K CB -1.355 31.166 32.500 0.035 0.000 0.714 228 K HN 0.451 nan 8.250 nan 0.000 0.438 229 P HA -0.144 nan 4.420 nan 0.000 0.216 229 P C 0.793 178.102 177.300 0.015 0.000 1.150 229 P CA 1.829 64.936 63.100 0.011 0.000 0.837 229 P CB -0.036 31.664 31.700 0.000 0.000 0.786 230 A N -1.107 121.730 122.820 0.028 0.000 1.897 230 A HA -0.133 4.187 4.320 0.001 0.000 0.215 230 A C 2.103 179.699 177.584 0.020 0.000 1.181 230 A CA 1.580 53.631 52.037 0.024 0.000 0.620 230 A CB -1.259 17.768 19.000 0.045 0.000 0.821 230 A HN 0.025 nan 8.150 nan 0.000 0.443 231 M N -0.014 119.618 119.600 0.055 0.000 2.254 231 M HA -0.076 4.405 4.480 0.001 0.000 0.265 231 M C 1.180 177.550 176.300 0.116 0.000 1.066 231 M CA 1.153 56.513 55.300 0.101 0.000 1.123 231 M CB -1.351 31.326 32.600 0.128 0.000 1.388 231 M HN 0.316 nan 8.290 nan 0.000 0.425 232 D N 0.511 120.957 120.400 0.077 0.000 2.144 232 D HA -0.132 4.508 4.640 0.001 0.000 0.199 232 D C 1.909 178.247 176.300 0.064 0.000 0.984 232 D CA 1.081 55.127 54.000 0.077 0.000 0.834 232 D CB -0.143 40.680 40.800 0.039 0.000 0.955 232 D HN 0.466 nan 8.370 nan 0.000 0.465 233 E N 0.034 120.240 120.200 0.011 0.000 2.150 233 E HA -0.098 4.252 4.350 0.001 0.000 0.193 233 E C 2.080 178.666 176.600 -0.023 0.000 0.985 233 E CA 0.355 56.748 56.400 -0.010 0.000 0.814 233 E CB 0.163 29.841 29.700 -0.037 0.000 0.752 233 E HN 0.119 nan 8.360 nan 0.000 0.466 234 R N -0.339 120.075 120.500 -0.144 0.000 2.127 234 R HA 0.035 4.375 4.340 0.001 0.000 0.217 234 R C -0.254 175.592 176.300 -0.758 0.000 1.074 234 R CA 0.561 56.374 56.100 -0.478 0.000 0.991 234 R CB 0.381 30.293 30.300 -0.647 0.000 0.895 234 R HN -0.061 nan 8.270 nan 0.000 0.450 235 F N 0.552 120.485 119.950 -0.029 0.000 2.536 235 F HA 0.317 4.844 4.527 0.001 0.000 0.322 235 F C -0.318 175.506 175.800 0.040 0.000 1.144 235 F CA -1.049 56.912 58.000 -0.065 0.000 0.924 235 F CB 1.698 40.641 39.000 -0.095 0.000 1.181 235 F HN 0.156 nan 8.300 nan 0.000 0.438 236 H N 0.004 119.143 119.070 0.115 0.000 2.933 236 H HA 0.745 5.302 4.556 0.001 0.000 0.310 236 H C -1.273 174.087 175.328 0.053 0.000 1.351 236 H CA -1.431 54.657 56.048 0.068 0.000 1.137 236 H CB 1.178 30.956 29.762 0.028 0.000 1.853 236 H HN 0.435 nan 8.280 nan 0.000 0.539 237 M N 0.946 120.651 119.600 0.175 0.000 2.368 237 M HA 0.570 5.051 4.480 0.001 0.000 0.311 237 M C 0.382 176.755 176.300 0.122 0.000 1.168 237 M CA -0.839 54.514 55.300 0.089 0.000 1.044 237 M CB 1.588 34.235 32.600 0.079 0.000 1.506 237 M HN 0.824 nan 8.290 nan 0.000 0.475 238 A N 1.847 124.700 122.820 0.055 0.000 2.520 238 A HA 0.352 4.672 4.320 0.001 0.000 0.235 238 A C -2.149 175.478 177.584 0.073 0.000 1.065 238 A CA -0.895 51.179 52.037 0.061 0.000 0.764 238 A CB -1.164 17.853 19.000 0.029 0.000 1.002 238 A HN 0.530 nan 8.150 nan 0.000 0.502 239 P HA 0.132 nan 4.420 nan 0.000 0.272 239 P C 1.430 178.747 177.300 0.028 0.000 1.243 239 P CA 0.469 63.594 63.100 0.042 0.000 0.803 239 P CB 0.190 31.909 31.700 0.031 0.000 0.974 240 G N -0.539 108.272 108.800 0.020 0.000 2.739 240 G HA2 -0.104 3.856 3.960 0.001 0.000 0.216 240 G HA3 -0.104 3.856 3.960 0.001 0.000 0.216 240 G C 0.374 175.281 174.900 0.012 0.000 1.298 240 G CA 1.125 46.233 45.100 0.015 0.000 0.804 240 G HN 0.514 nan 8.290 nan 0.000 0.623 269 Q N -0.098 119.645 119.800 -0.094 0.000 2.010 269 Q HA 0.255 4.595 4.340 0.001 0.000 0.215 269 Q C -2.362 173.565 176.000 -0.122 0.000 0.697 269 Q CA 0.022 55.696 55.803 -0.215 0.000 0.855 269 Q CB 1.399 30.006 28.738 -0.219 0.000 1.235 269 Q HN 0.449 nan 8.270 nan 0.000 0.442 270 P HA 0.099 nan 4.420 nan 0.000 0.274 270 P C 0.493 177.858 177.300 0.108 0.000 1.246 270 P CA 0.111 63.199 63.100 -0.020 0.000 0.795 270 P CB 0.898 32.584 31.700 -0.022 0.000 1.006 271 I N 0.344 120.945 120.570 0.050 0.000 2.454 271 I HA -0.266 3.905 4.170 0.001 0.000 0.254 271 I C 1.902 177.996 176.117 -0.038 0.000 1.156 271 I CA 1.530 62.839 61.300 0.015 0.000 1.433 271 I CB -0.432 37.573 38.000 0.008 0.000 1.082 271 I HN 0.319 nan 8.210 nan 0.000 0.432 272 E N 0.750 120.944 120.200 -0.009 0.000 2.171 272 E HA -0.230 4.120 4.350 0.001 0.000 0.197 272 E C 2.147 178.739 176.600 -0.014 0.000 0.997 272 E CA 1.419 57.811 56.400 -0.013 0.000 0.810 272 E CB -0.427 29.274 29.700 0.002 0.000 0.738 272 E HN 0.535 nan 8.360 nan 0.000 0.467 273 A N 0.143 122.978 122.820 0.025 0.000 2.169 273 A HA 0.004 4.324 4.320 0.001 0.000 0.212 273 A C 2.267 179.836 177.584 -0.026 0.000 1.153 273 A CA 0.403 52.493 52.037 0.088 0.000 0.756 273 A CB -0.180 18.972 19.000 0.253 0.000 0.813 273 A HN 0.135 nan 8.150 nan 0.000 0.471 274 V N -0.323 119.380 119.914 -0.352 0.000 2.287 274 V HA -0.254 3.866 4.120 0.001 0.000 0.248 274 V C 2.817 178.803 176.094 -0.180 0.000 1.053 274 V CA 2.346 64.261 62.300 -0.642 0.000 1.027 274 V CB -0.826 30.614 31.823 -0.638 0.000 0.646 274 V HN 0.684 nan 8.190 nan 0.000 0.447 275 S N 0.596 116.232 115.700 -0.107 0.000 2.368 275 S HA -0.268 4.203 4.470 0.001 0.000 0.226 275 S C 2.265 176.873 174.600 0.014 0.000 1.044 275 S CA 2.655 60.831 58.200 -0.040 0.000 1.062 275 S CB -0.443 62.739 63.200 -0.030 0.000 0.931 275 S HN 0.823 nan 8.310 nan 0.000 0.440 276 S N -0.584 115.146 115.700 0.050 0.000 2.436 276 S HA -0.058 4.412 4.470 0.001 0.000 0.228 276 S C 1.774 176.468 174.600 0.156 0.000 1.014 276 S CA 0.806 59.058 58.200 0.086 0.000 0.950 276 S CB -0.907 62.334 63.200 0.068 0.000 0.784 276 S HN 0.740 nan 8.310 nan 0.000 0.504 277 Y N 2.353 122.695 120.300 0.070 0.000 2.165 277 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 277 Y C 1.856 177.815 175.900 0.098 0.000 1.155 277 Y CA 1.718 59.905 58.100 0.144 0.000 1.164 277 Y CB -0.403 38.202 38.460 0.243 0.000 0.978 277 Y HN 0.238 nan 8.280 nan 0.000 0.513 278 L N -0.159 121.036 121.223 -0.046 0.000 2.056 278 L HA -0.180 4.161 4.340 0.001 0.000 0.207 278 L C 2.720 179.508 176.870 -0.135 0.000 1.078 278 L CA 1.131 55.875 54.840 -0.159 0.000 0.749 278 L CB -0.513 41.513 42.059 -0.055 0.000 0.901 278 L HN 0.120 nan 8.230 nan 0.000 0.433 279 R N -0.831 119.646 120.500 -0.038 0.000 2.075 279 R HA -0.181 4.159 4.340 0.001 0.000 0.232 279 R C 2.183 178.488 176.300 0.009 0.000 1.126 279 R CA 1.533 57.629 56.100 -0.007 0.000 0.963 279 R CB -0.766 29.558 30.300 0.040 0.000 0.858 279 R HN 0.367 nan 8.270 nan 0.000 0.435 280 Y N 2.551 122.804 120.300 -0.079 0.000 2.049 280 Y HA -0.332 4.218 4.550 0.001 0.000 0.277 280 Y C 2.511 178.385 175.900 -0.044 0.000 1.143 280 Y CA 2.167 60.240 58.100 -0.045 0.000 1.115 280 Y CB -0.056 38.397 38.460 -0.012 0.000 0.975 280 Y HN 0.102 nan 8.280 nan 0.000 0.487 281 Q N 0.177 119.774 119.800 -0.338 0.000 2.224 281 Q HA -0.059 4.281 4.340 0.001 0.000 0.203 281 Q C 2.315 178.194 176.000 -0.202 0.000 0.970 281 Q CA 1.142 56.738 55.803 -0.345 0.000 0.865 281 Q CB -0.410 28.194 28.738 -0.225 0.000 0.922 281 Q HN 0.537 nan 8.270 nan 0.000 0.445 282 A N 1.240 123.954 122.820 -0.176 0.000 1.902 282 A HA -0.266 4.055 4.320 0.001 0.000 0.217 282 A C 2.076 179.652 177.584 -0.013 0.000 1.181 282 A CA 1.565 53.542 52.037 -0.101 0.000 0.623 282 A CB -0.457 18.467 19.000 -0.127 0.000 0.818 282 A HN 0.367 nan 8.150 nan 0.000 0.443 283 Q N -0.170 119.592 119.800 -0.063 0.000 2.020 283 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 283 Q C 2.193 178.167 176.000 -0.042 0.000 0.982 283 Q CA 2.084 57.864 55.803 -0.038 0.000 0.838 283 Q CB -0.255 28.466 28.738 -0.028 0.000 0.899 283 Q HN 0.852 nan 8.270 nan 0.000 0.423 284 K N -0.081 120.233 120.400 -0.144 0.000 2.103 284 K HA -0.204 4.116 4.320 0.001 0.000 0.207 284 K C 1.888 178.508 176.600 0.034 0.000 1.048 284 K CA 1.557 57.781 56.287 -0.105 0.000 0.930 284 K CB -0.469 31.880 32.500 -0.252 0.000 0.716 284 K HN 0.191 nan 8.250 nan 0.000 0.444 285 F N 2.027 121.931 119.950 -0.077 0.000 2.113 285 F HA -0.027 4.500 4.527 0.000 0.000 0.297 285 F C 2.315 178.141 175.800 0.045 0.000 1.103 285 F CA 1.582 59.578 58.000 -0.006 0.000 1.248 285 F CB -0.369 38.589 39.000 -0.069 0.000 0.999 285 F HN 0.113 nan 8.300 nan 0.000 0.475 286 A N 0.321 123.167 122.820 0.043 0.000 2.070 286 A HA -0.012 4.308 4.320 0.001 0.000 0.220 286 A C 2.248 179.803 177.584 -0.049 0.000 1.159 286 A CA 1.434 53.438 52.037 -0.056 0.000 0.656 286 A CB -1.412 17.605 19.000 0.028 0.000 0.800 286 A HN 0.526 nan 8.150 nan 0.000 0.453 287 A N -0.253 122.562 122.820 -0.008 0.000 2.067 287 A HA 0.155 4.476 4.320 0.001 0.000 0.217 287 A C 1.733 179.378 177.584 0.101 0.000 1.156 287 A CA 1.518 53.577 52.037 0.036 0.000 0.683 287 A CB -0.315 18.701 19.000 0.027 0.000 0.808 287 A HN 1.033 nan 8.150 nan 0.000 0.455 288 S N -2.342 113.408 115.700 0.084 0.000 2.835 288 S HA 0.627 5.098 4.470 0.001 0.000 0.248 288 S C -0.552 174.182 174.600 0.224 0.000 1.070 288 S CA -0.600 57.751 58.200 0.253 0.000 1.090 288 S CB -0.512 62.807 63.200 0.199 0.000 0.978 288 S HN 0.255 nan 8.310 nan 0.000 0.510 289 F N 1.083 120.851 119.950 -0.304 0.000 2.662 289 F HA 0.597 5.125 4.527 0.000 0.000 0.312 289 F C -1.479 173.803 175.800 -0.864 0.000 1.113 289 F CA -0.704 56.809 58.000 -0.812 0.000 0.951 289 F CB 1.687 40.050 39.000 -1.061 0.000 1.344 289 F HN 0.155 nan 8.300 nan 0.000 0.462 290 D N 1.801 121.483 120.400 -1.197 0.000 2.168 290 D HA 0.563 5.204 4.640 0.001 0.000 0.246 290 D C 0.449 176.729 176.300 -0.034 0.000 1.050 290 D CA 0.156 53.802 54.000 -0.589 0.000 0.857 290 D CB 2.098 42.457 40.800 -0.735 0.000 1.169 290 D HN 0.670 nan 8.370 nan 0.000 0.453 291 A N 3.918 126.786 122.820 0.080 0.000 1.858 291 A HA -0.216 4.104 4.320 0.001 0.000 0.216 291 A C 1.895 179.682 177.584 0.337 0.000 1.190 291 A CA 1.236 53.368 52.037 0.159 0.000 0.617 291 A CB -0.594 18.370 19.000 -0.058 0.000 0.827 291 A HN 0.715 nan 8.150 nan 0.000 0.443 292 N N 0.031 118.998 118.700 0.445 0.000 2.104 292 N HA -0.164 4.577 4.740 0.001 0.000 0.190 292 N C 1.793 177.437 175.510 0.223 0.000 1.024 292 N CA 1.748 55.025 53.050 0.378 0.000 0.853 292 N CB -0.875 37.797 38.487 0.309 0.000 1.008 292 N HN 0.554 nan 8.380 nan 0.000 0.424 293 C N 0.102 119.455 119.300 0.089 0.000 2.425 293 C HA -0.120 4.340 4.460 0.001 0.000 0.277 293 C C 2.499 177.638 174.990 0.249 0.000 1.280 293 C CA -0.031 58.993 59.018 0.009 0.000 1.744 293 C CB -1.438 26.095 27.740 -0.344 0.000 1.989 293 C HN 0.435 nan 8.230 nan 0.000 0.491 294 Y N 1.297 121.796 120.300 0.331 0.000 2.181 294 Y HA -0.171 4.379 4.550 0.001 0.000 0.288 294 Y C 2.226 178.235 175.900 0.182 0.000 1.146 294 Y CA 1.665 59.965 58.100 0.333 0.000 1.164 294 Y CB -0.259 38.370 38.460 0.282 0.000 0.982 294 Y HN 0.268 nan 8.280 nan 0.000 0.515 295 I N -0.489 120.261 120.570 0.300 0.000 2.142 295 I HA -0.339 3.832 4.170 0.001 0.000 0.240 295 I C 2.653 178.853 176.117 0.138 0.000 1.078 295 I CA 1.299 62.731 61.300 0.220 0.000 1.343 295 I CB -0.747 37.443 38.000 0.317 0.000 1.046 295 I HN 0.264 nan 8.210 nan 0.000 0.405 296 A N 0.504 123.412 122.820 0.146 0.000 1.908 296 A HA -0.219 4.101 4.320 0.001 0.000 0.218 296 A C 2.343 179.934 177.584 0.011 0.000 1.181 296 A CA 1.601 53.707 52.037 0.115 0.000 0.627 296 A CB -0.466 18.623 19.000 0.148 0.000 0.818 296 A HN 0.295 nan 8.150 nan 0.000 0.445 297 M N 0.208 119.779 119.600 -0.048 0.000 2.132 297 M HA -0.109 4.371 4.480 0.001 0.000 0.263 297 M C 2.406 178.474 176.300 -0.386 0.000 1.065 297 M CA 2.211 57.400 55.300 -0.185 0.000 1.122 297 M CB -1.927 30.590 32.600 -0.137 0.000 1.365 297 M HN 0.712 nan 8.290 nan 0.000 0.411 298 T N -1.374 112.982 114.554 -0.331 0.000 2.951 298 T HA -0.015 4.336 4.350 0.001 0.000 0.268 298 T C 1.984 176.619 174.700 -0.108 0.000 1.073 298 T CA 0.758 62.672 62.100 -0.309 0.000 1.134 298 T CB -0.657 68.120 68.868 -0.152 0.000 0.884 298 T HN 0.317 nan 8.240 nan 0.000 0.479 299 L N 0.300 121.496 121.223 -0.046 0.000 2.201 299 L HA 0.012 4.353 4.340 0.001 0.000 0.212 299 L C 2.955 179.811 176.870 -0.024 0.000 1.105 299 L CA 1.101 55.957 54.840 0.027 0.000 0.775 299 L CB -0.481 41.619 42.059 0.068 0.000 0.913 299 L HN 0.242 nan 8.230 nan 0.000 0.440 300 K N -0.276 120.036 120.400 -0.146 0.000 2.113 300 K HA -0.211 4.110 4.320 0.001 0.000 0.208 300 K C 2.027 178.549 176.600 -0.131 0.000 1.047 300 K CA 1.544 57.715 56.287 -0.192 0.000 0.928 300 K CB -0.235 32.049 32.500 -0.359 0.000 0.716 300 K HN 0.116 nan 8.250 nan 0.000 0.446 301 F N 1.916 121.786 119.950 -0.133 0.000 2.202 301 F HA -0.209 4.318 4.527 0.001 0.000 0.301 301 F C 1.924 177.729 175.800 0.008 0.000 1.082 301 F CA 1.253 59.197 58.000 -0.094 0.000 1.313 301 F CB -0.463 38.442 39.000 -0.157 0.000 1.024 301 F HN 0.064 nan 8.300 nan 0.000 0.495 302 D N -0.835 119.684 120.400 0.199 0.000 2.219 302 D HA -0.118 4.522 4.640 0.001 0.000 0.205 302 D C 2.377 178.730 176.300 0.088 0.000 0.970 302 D CA 1.808 55.890 54.000 0.136 0.000 0.851 302 D CB -0.656 40.209 40.800 0.109 0.000 0.943 302 D HN 0.348 nan 8.370 nan 0.000 0.488 303 T N -2.255 112.337 114.554 0.063 0.000 3.088 303 T HA -0.108 4.243 4.350 0.001 0.000 0.259 303 T C 0.876 175.595 174.700 0.032 0.000 1.122 303 T CA -0.059 62.053 62.100 0.020 0.000 1.095 303 T CB -0.318 68.540 68.868 -0.017 0.000 0.930 303 T HN 0.029 nan 8.240 nan 0.000 0.508 304 H N 2.017 121.068 119.070 -0.031 0.000 2.899 304 H HA 0.492 5.048 4.556 0.001 0.000 0.303 304 H C -1.008 174.293 175.328 -0.046 0.000 1.042 304 H CA -0.391 55.623 56.048 -0.058 0.000 1.479 304 H CB 0.236 29.989 29.762 -0.014 0.000 1.493 304 H HN 0.246 nan 8.280 nan 0.000 0.534 305 D N 4.769 124.897 120.400 -0.455 0.000 2.369 305 D HA -0.015 4.626 4.640 0.001 0.000 0.212 305 D C 0.945 177.000 176.300 -0.408 0.000 1.326 305 D CA -0.421 53.310 54.000 -0.449 0.000 0.933 305 D CB 0.098 40.765 40.800 -0.221 0.000 1.516 305 D HN 0.641 nan 8.370 nan 0.000 0.557 306 I N 1.128 121.440 120.570 -0.429 0.000 2.700 306 I HA -0.062 4.108 4.170 0.001 0.000 0.261 306 I C 1.310 177.205 176.117 -0.370 0.000 1.219 306 I CA 1.296 62.390 61.300 -0.343 0.000 1.463 306 I CB -0.187 37.745 38.000 -0.113 0.000 1.092 306 I HN 0.209 nan 8.210 nan 0.000 0.452 307 S N 1.843 117.402 115.700 -0.236 0.000 2.492 307 S HA 0.072 4.543 4.470 0.001 0.000 0.218 307 S C 1.201 175.702 174.600 -0.165 0.000 1.016 307 S CA -0.599 57.501 58.200 -0.167 0.000 0.916 307 S CB -0.404 62.741 63.200 -0.091 0.000 0.791 307 S HN 0.638 nan 8.310 nan 0.000 0.513 308 R N 1.325 121.719 120.500 -0.176 0.000 2.502 308 R HA 0.420 4.761 4.340 0.001 0.000 0.292 308 R C 1.195 177.408 176.300 -0.145 0.000 0.998 308 R CA 0.607 56.624 56.100 -0.139 0.000 1.056 308 R CB -0.645 29.580 30.300 -0.126 0.000 0.939 308 R HN 0.403 nan 8.270 nan 0.000 0.411 309 G N 2.609 111.345 108.800 -0.106 0.000 2.184 309 G HA2 -0.340 3.621 3.960 0.001 0.000 0.264 309 G HA3 -0.340 3.621 3.960 0.001 0.000 0.264 309 G C 0.904 175.749 174.900 -0.091 0.000 0.975 309 G CA 0.584 45.628 45.100 -0.094 0.000 0.642 309 G HN 0.705 nan 8.290 nan 0.000 0.536 310 R N -0.617 119.822 120.500 -0.103 0.000 2.350 310 R HA 0.618 4.958 4.340 0.001 0.000 0.199 310 R C 0.857 177.137 176.300 -0.033 0.000 0.876 310 R CA 0.936 56.987 56.100 -0.082 0.000 1.062 310 R CB 0.770 30.976 30.300 -0.158 0.000 1.263 310 R HN 0.844 nan 8.270 nan 0.000 0.641 311 A N -0.892 121.905 122.820 -0.038 0.000 2.602 311 A HA 0.567 4.887 4.320 0.001 0.000 0.290 311 A C 0.360 177.932 177.584 -0.021 0.000 1.114 311 A CA -0.179 51.851 52.037 -0.010 0.000 0.683 311 A CB 1.026 20.037 19.000 0.017 0.000 1.281 311 A HN 0.139 nan 8.150 nan 0.000 0.416 312 G N -0.369 108.425 108.800 -0.011 0.000 2.572 312 G HA2 0.378 4.339 3.960 0.001 0.000 0.216 312 G HA3 0.378 4.339 3.960 0.001 0.000 0.216 312 G C 0.594 175.485 174.900 -0.015 0.000 1.133 312 G CA 1.397 46.488 45.100 -0.014 0.000 0.791 312 G HN 1.851 nan 8.290 nan 0.000 0.538 313 S N -1.599 114.094 115.700 -0.011 0.000 2.625 313 S HA 0.489 4.959 4.470 0.001 0.000 0.271 313 S C 0.686 175.281 174.600 -0.008 0.000 1.161 313 S CA -0.787 57.406 58.200 -0.012 0.000 0.820 313 S CB 0.980 64.177 63.200 -0.005 0.000 1.137 313 S HN -0.204 nan 8.310 nan 0.000 0.470 314 I N 1.072 121.634 120.570 -0.012 0.000 2.179 314 I HA 0.001 4.171 4.170 0.001 0.000 0.242 314 I C -0.811 175.314 176.117 0.014 0.000 1.088 314 I CA 0.849 62.145 61.300 -0.006 0.000 1.357 314 I CB -2.716 35.273 38.000 -0.018 0.000 1.051 314 I HN 0.525 nan 8.210 nan 0.000 0.409 315 P HA -0.143 nan 4.420 nan 0.000 0.216 315 P C 1.516 178.831 177.300 0.025 0.000 1.150 315 P CA 1.352 64.460 63.100 0.013 0.000 0.837 315 P CB -0.006 31.697 31.700 0.006 0.000 0.786 316 E N -0.476 119.739 120.200 0.025 0.000 2.106 316 E HA -0.124 4.226 4.350 0.001 0.000 0.192 316 E C 2.097 178.736 176.600 0.066 0.000 0.984 316 E CA 1.144 57.565 56.400 0.035 0.000 0.806 316 E CB -0.510 29.206 29.700 0.025 0.000 0.750 316 E HN 0.154 nan 8.360 nan 0.000 0.458 317 A N 1.137 124.008 122.820 0.085 0.000 1.898 317 A HA -0.136 4.184 4.320 0.001 0.000 0.216 317 A C 2.176 179.896 177.584 0.226 0.000 1.181 317 A CA 0.929 53.076 52.037 0.183 0.000 0.620 317 A CB -0.636 18.444 19.000 0.132 0.000 0.819 317 A HN 0.132 nan 8.150 nan 0.000 0.442 318 L N -0.662 120.637 121.223 0.128 0.000 2.127 318 L HA -0.221 4.119 4.340 0.001 0.000 0.211 318 L C 2.913 179.789 176.870 0.010 0.000 1.089 318 L CA 1.016 55.897 54.840 0.067 0.000 0.757 318 L CB -0.415 41.667 42.059 0.039 0.000 0.899 318 L HN 0.447 nan 8.230 nan 0.000 0.434 319 A N -0.697 122.137 122.820 0.023 0.000 2.119 319 A HA -0.091 4.230 4.320 0.001 0.000 0.217 319 A C 2.138 179.716 177.584 -0.008 0.000 1.153 319 A CA 0.919 52.960 52.037 0.006 0.000 0.692 319 A CB -0.406 18.604 19.000 0.016 0.000 0.799 319 A HN 0.396 nan 8.150 nan 0.000 0.458 320 M N -0.438 119.160 119.600 -0.003 0.000 2.659 320 M HA 0.193 4.674 4.480 0.001 0.000 0.243 320 M C -0.326 175.849 176.300 -0.209 0.000 1.111 320 M CA 0.603 55.881 55.300 -0.037 0.000 1.070 320 M CB -0.084 32.575 32.600 0.100 0.000 1.525 320 M HN 0.201 nan 8.290 nan 0.000 0.517 321 I N 0.459 120.882 120.570 -0.245 0.000 2.291 321 I HA 0.049 4.219 4.170 0.001 0.000 0.292 321 I C 0.898 176.943 176.117 -0.119 0.000 1.064 321 I CA -0.091 61.038 61.300 -0.284 0.000 1.269 321 I CB 1.090 38.924 38.000 -0.276 0.000 1.418 321 I HN 0.029 nan 8.210 nan 0.000 0.485 322 T N 3.620 118.123 114.554 -0.085 0.000 3.051 322 T HA 0.027 4.378 4.350 0.001 0.000 0.255 322 T C 0.796 175.499 174.700 0.005 0.000 1.085 322 T CA 0.223 62.309 62.100 -0.024 0.000 1.109 322 T CB -0.023 68.840 68.868 -0.008 0.000 0.921 322 T HN 0.491 nan 8.240 nan 0.000 0.488 323 Q N 1.972 121.779 119.800 0.011 0.000 2.432 323 Q HA 0.209 4.550 4.340 0.001 0.000 0.264 323 Q C -2.510 173.537 176.000 0.079 0.000 1.035 323 Q CA -1.209 54.624 55.803 0.050 0.000 0.908 323 Q CB -0.160 28.619 28.738 0.068 0.000 1.280 323 Q HN 0.120 nan 8.270 nan 0.000 0.455 324 P HA 0.082 nan 4.420 nan 0.000 0.265 324 P C -1.484 176.015 177.300 0.332 0.000 1.193 324 P CA 0.326 63.557 63.100 0.218 0.000 0.765 324 P CB 0.641 32.464 31.700 0.205 0.000 0.823 325 A N 3.304 126.253 122.820 0.216 0.000 2.398 325 A HA 0.630 4.950 4.320 0.001 0.000 0.301 325 A C -1.567 175.839 177.584 -0.297 0.000 1.041 325 A CA -0.596 51.446 52.037 0.008 0.000 0.711 325 A CB 0.948 19.948 19.000 0.000 0.000 1.240 325 A HN 0.500 nan 8.150 nan 0.000 0.420 326 L N 3.347 124.150 121.223 -0.701 0.000 2.298 326 L HA 0.686 5.027 4.340 0.001 0.000 0.284 326 L C -1.151 175.537 176.870 -0.305 0.000 1.013 326 L CA -0.249 54.167 54.840 -0.707 0.000 0.824 326 L CB 0.772 42.060 42.059 -1.286 0.000 1.221 326 L HN 0.566 nan 8.230 nan 0.000 0.418 327 I N 6.588 127.072 120.570 -0.143 0.000 2.312 327 I HA 0.370 4.541 4.170 0.001 0.000 0.290 327 I C -0.346 175.776 176.117 0.008 0.000 1.008 327 I CA -0.138 61.157 61.300 -0.008 0.000 1.226 327 I CB 0.884 38.915 38.000 0.050 0.000 1.371 327 I HN 0.469 nan 8.210 nan 0.000 0.468 328 I N 6.586 127.187 120.570 0.053 0.000 2.377 328 I HA 0.519 4.689 4.170 0.001 0.000 0.293 328 I C -0.086 176.084 176.117 0.088 0.000 0.987 328 I CA -0.514 60.836 61.300 0.085 0.000 1.185 328 I CB 1.414 39.505 38.000 0.151 0.000 1.341 328 I HN 0.701 nan 8.210 nan 0.000 0.455 329 C N 3.278 122.544 119.300 -0.057 0.000 3.323 329 C HA 0.983 5.443 4.460 0.001 0.000 0.324 329 C C -0.506 174.149 174.990 -0.558 0.000 1.428 329 C CA -0.732 58.117 59.018 -0.282 0.000 1.368 329 C CB 1.232 28.578 27.740 -0.657 0.000 1.731 329 C HN 0.894 nan 8.230 nan 0.000 0.455 330 A N 0.446 122.875 122.820 -0.652 0.000 2.386 330 A HA 0.752 5.072 4.320 0.001 0.000 0.311 330 A C 0.821 178.324 177.584 -0.136 0.000 1.068 330 A CA -0.713 50.985 52.037 -0.564 0.000 0.743 330 A CB 0.998 19.470 19.000 -0.880 0.000 1.258 330 A HN 0.911 nan 8.150 nan 0.000 0.429 331 R N 0.773 121.185 120.500 -0.148 0.000 2.117 331 R HA -0.091 4.250 4.340 0.001 0.000 0.243 331 R C 0.923 177.197 176.300 -0.043 0.000 1.143 331 R CA 1.813 57.806 56.100 -0.177 0.000 0.968 331 R CB -0.015 30.079 30.300 -0.343 0.000 0.863 331 R HN 0.596 nan 8.270 nan 0.000 0.444 332 S N 0.512 116.195 115.700 -0.028 0.000 2.614 332 S HA 0.004 4.475 4.470 0.001 0.000 0.230 332 S C -0.218 174.452 174.600 0.116 0.000 0.952 332 S CA -0.376 57.842 58.200 0.030 0.000 0.949 332 S CB 0.011 63.219 63.200 0.013 0.000 0.786 332 S HN 0.167 nan 8.310 nan 0.000 0.478 333 D N 1.153 121.660 120.400 0.177 0.000 2.401 333 D HA 0.106 4.746 4.640 0.001 0.000 0.254 333 D C 1.161 177.605 176.300 0.240 0.000 1.192 333 D CA 0.154 54.339 54.000 0.309 0.000 0.885 333 D CB 1.300 42.365 40.800 0.443 0.000 1.147 333 D HN 0.331 nan 8.370 nan 0.000 0.478 334 G N 3.183 112.107 108.800 0.207 0.000 2.880 334 G HA2 -0.012 3.949 3.960 0.001 0.000 0.209 334 G HA3 -0.012 3.949 3.960 0.001 0.000 0.209 334 G C 1.475 176.513 174.900 0.229 0.000 1.157 334 G CA 0.062 45.271 45.100 0.182 0.000 0.779 334 G HN 0.519 nan 8.290 nan 0.000 0.539 335 L N -1.455 119.790 121.223 0.036 0.000 2.349 335 L HA 0.347 4.687 4.340 0.001 0.000 0.200 335 L C -0.052 176.572 176.870 -0.409 0.000 1.064 335 L CA 0.171 54.842 54.840 -0.281 0.000 0.821 335 L CB 0.376 41.941 42.059 -0.824 0.000 1.027 335 L HN 0.095 nan 8.230 nan 0.000 0.476 336 Y N 0.246 120.708 120.300 0.270 0.000 2.328 336 Y HA 0.293 4.843 4.550 0.001 0.000 0.333 336 Y C 0.511 176.635 175.900 0.372 0.000 0.958 336 Y CA -1.108 57.176 58.100 0.307 0.000 1.167 336 Y CB 1.353 40.036 38.460 0.372 0.000 1.151 336 Y HN -0.079 nan 8.280 nan 0.000 0.470 337 S N 2.477 118.395 115.700 0.363 0.000 2.584 337 S HA 0.113 4.583 4.470 0.001 0.000 0.273 337 S C 0.895 175.745 174.600 0.416 0.000 1.311 337 S CA -0.676 57.702 58.200 0.296 0.000 1.034 337 S CB 0.609 63.897 63.200 0.147 0.000 0.939 337 S HN 0.702 nan 8.310 nan 0.000 0.513 338 F N 2.174 122.251 119.950 0.211 0.000 2.087 338 F HA -0.223 4.305 4.527 0.001 0.000 0.299 338 F C 1.688 177.593 175.800 0.175 0.000 1.100 338 F CA 2.428 60.532 58.000 0.174 0.000 1.226 338 F CB -0.618 38.420 39.000 0.062 0.000 0.983 338 F HN 0.663 nan 8.300 nan 0.000 0.479 339 D N 0.245 120.688 120.400 0.071 0.000 2.149 339 D HA -0.231 4.410 4.640 0.001 0.000 0.198 339 D C 2.202 178.451 176.300 -0.085 0.000 0.990 339 D CA 1.755 55.720 54.000 -0.058 0.000 0.839 339 D CB -0.561 40.266 40.800 0.044 0.000 0.948 339 D HN 0.723 nan 8.370 nan 0.000 0.460 340 E N -0.213 119.976 120.200 -0.019 0.000 2.208 340 E HA -0.185 4.165 4.350 0.001 0.000 0.193 340 E C 1.474 177.977 176.600 -0.161 0.000 0.988 340 E CA 0.946 57.303 56.400 -0.072 0.000 0.828 340 E CB -0.372 29.302 29.700 -0.043 0.000 0.763 340 E HN 0.401 nan 8.360 nan 0.000 0.478 341 H N 0.475 119.494 119.070 -0.084 0.000 2.403 341 H HA 0.013 4.570 4.556 0.001 0.000 0.298 341 H C 2.160 177.374 175.328 -0.190 0.000 1.059 341 H CA 1.369 57.355 56.048 -0.104 0.000 1.363 341 H CB 0.117 29.829 29.762 -0.083 0.000 1.410 341 H HN -0.020 nan 8.280 nan 0.000 0.528 342 V N 0.876 120.648 119.914 -0.237 0.000 2.332 342 V HA -0.274 3.846 4.120 0.001 0.000 0.248 342 V C 2.357 178.375 176.094 -0.126 0.000 1.055 342 V CA 2.209 64.349 62.300 -0.266 0.000 1.038 342 V CB -0.370 31.210 31.823 -0.405 0.000 0.651 342 V HN 0.541 nan 8.190 nan 0.000 0.450 343 E N -0.326 119.812 120.200 -0.103 0.000 2.051 343 E HA -0.255 4.095 4.350 0.001 0.000 0.192 343 E C 2.286 178.859 176.600 -0.045 0.000 0.991 343 E CA 1.683 58.047 56.400 -0.060 0.000 0.799 343 E CB -0.164 29.506 29.700 -0.049 0.000 0.748 343 E HN 0.550 nan 8.360 nan 0.000 0.449 344 M N 0.167 119.736 119.600 -0.051 0.000 2.073 344 M HA -0.147 4.334 4.480 0.001 0.000 0.258 344 M C 2.422 178.711 176.300 -0.019 0.000 1.070 344 M CA 1.906 57.189 55.300 -0.028 0.000 1.103 344 M CB -0.582 32.002 32.600 -0.026 0.000 1.321 344 M HN 0.297 nan 8.290 nan 0.000 0.405 345 G N -0.692 108.093 108.800 -0.025 0.000 2.479 345 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 345 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 345 G C 1.642 176.532 174.900 -0.017 0.000 1.115 345 G CA 0.789 45.877 45.100 -0.021 0.000 0.757 345 G HN 0.384 nan 8.290 nan 0.000 0.560 346 R N -0.416 120.071 120.500 -0.021 0.000 2.156 346 R HA 0.150 4.490 4.340 0.001 0.000 0.207 346 R C 2.490 178.785 176.300 -0.007 0.000 1.040 346 R CA 0.916 57.008 56.100 -0.014 0.000 1.013 346 R CB 0.226 30.515 30.300 -0.019 0.000 0.931 346 R HN 0.294 nan 8.270 nan 0.000 0.465 347 S N -0.045 115.651 115.700 -0.007 0.000 2.492 347 S HA 0.235 4.706 4.470 0.001 0.000 0.218 347 S C 0.576 175.176 174.600 -0.000 0.000 1.016 347 S CA -0.015 58.185 58.200 -0.001 0.000 0.916 347 S CB 0.455 63.657 63.200 0.003 0.000 0.791 347 S HN 0.119 nan 8.310 nan 0.000 0.513 348 I N 4.295 124.863 120.570 -0.003 0.000 2.363 348 I HA 0.112 4.283 4.170 0.001 0.000 0.292 348 I C -1.372 174.745 176.117 -0.000 0.000 1.075 348 I CA -1.885 59.411 61.300 -0.007 0.000 1.333 348 I CB 1.123 39.119 38.000 -0.008 0.000 1.415 348 I HN 0.023 nan 8.210 nan 0.000 0.502 349 P HA -0.152 nan 4.420 nan 0.000 0.215 349 P C 0.057 177.367 177.300 0.017 0.000 1.153 349 P CA 1.451 64.556 63.100 0.008 0.000 0.853 349 P CB 0.117 31.821 31.700 0.006 0.000 0.788 350 N N 0.604 119.319 118.700 0.024 0.000 3.044 350 N HA 0.179 4.919 4.740 0.001 0.000 0.254 350 N C -0.275 175.269 175.510 0.056 0.000 1.253 350 N CA 0.065 53.141 53.050 0.043 0.000 0.944 350 N CB 0.657 39.175 38.487 0.052 0.000 1.217 350 N HN 0.170 nan 8.380 nan 0.000 0.498 351 S N 0.436 116.158 115.700 0.037 0.000 2.548 351 S HA 0.600 5.071 4.470 0.001 0.000 0.286 351 S C -0.421 174.186 174.600 0.012 0.000 1.098 351 S CA -0.967 57.245 58.200 0.019 0.000 0.930 351 S CB 2.887 66.087 63.200 -0.001 0.000 1.070 351 S HN 0.439 nan 8.310 nan 0.000 0.480 352 R N 1.289 121.778 120.500 -0.018 0.000 2.534 352 R HA 0.605 4.945 4.340 0.001 0.000 0.301 352 R C -1.565 174.707 176.300 -0.047 0.000 0.961 352 R CA -0.919 55.170 56.100 -0.018 0.000 0.871 352 R CB 1.185 31.487 30.300 0.003 0.000 1.170 352 R HN 0.720 nan 8.270 nan 0.000 0.446 353 L N 5.378 126.589 121.223 -0.020 0.000 2.290 353 L HA 0.374 4.715 4.340 0.001 0.000 0.284 353 L C -1.052 175.816 176.870 -0.004 0.000 1.078 353 L CA -0.135 54.696 54.840 -0.015 0.000 0.815 353 L CB 1.145 43.197 42.059 -0.012 0.000 1.162 353 L HN 0.765 nan 8.230 nan 0.000 0.435 354 C N 6.453 125.747 119.300 -0.010 0.000 2.293 354 C HA 0.693 5.154 4.460 0.001 0.000 0.323 354 C C -0.445 174.551 174.990 0.010 0.000 1.240 354 C CA -0.644 58.373 59.018 -0.000 0.000 1.497 354 C CB 0.087 27.817 27.740 -0.017 0.000 2.171 354 C HN 0.618 nan 8.230 nan 0.000 0.465 355 V N 7.715 127.644 119.914 0.024 0.000 2.333 355 V HA 0.273 4.394 4.120 0.001 0.000 0.274 355 V C 0.326 176.392 176.094 -0.046 0.000 1.028 355 V CA -0.345 61.962 62.300 0.012 0.000 0.851 355 V CB 1.208 33.091 31.823 0.099 0.000 1.000 355 V HN 0.747 nan 8.190 nan 0.000 0.456 356 V N 3.964 123.805 119.914 -0.122 0.000 2.521 356 V HA 0.059 4.179 4.120 0.001 0.000 0.286 356 V C 0.618 176.649 176.094 -0.105 0.000 1.034 356 V CA -0.138 62.107 62.300 -0.091 0.000 1.045 356 V CB 1.190 32.973 31.823 -0.066 0.000 0.974 356 V HN 0.958 nan 8.190 nan 0.000 0.480 357 D N 4.074 124.444 120.400 -0.050 0.000 2.367 357 D HA 0.290 4.930 4.640 0.001 0.000 0.255 357 D C -0.027 176.251 176.300 -0.036 0.000 1.300 357 D CA 0.619 54.590 54.000 -0.048 0.000 0.959 357 D CB 0.236 41.019 40.800 -0.028 0.000 1.064 357 D HN 0.715 nan 8.370 nan 0.000 0.509 358 T N 1.994 116.513 114.554 -0.058 0.000 2.802 358 T HA 0.288 4.639 4.350 0.001 0.000 0.311 358 T C -0.010 174.665 174.700 -0.042 0.000 1.405 358 T CA -0.789 61.294 62.100 -0.028 0.000 1.016 358 T CB 0.728 69.601 68.868 0.008 0.000 1.352 358 T HN 0.317 nan 8.240 nan 0.000 0.498 359 N N 1.136 119.828 118.700 -0.013 0.000 2.187 359 N HA 0.169 4.909 4.740 0.001 0.000 0.212 359 N C 0.035 175.559 175.510 0.022 0.000 1.152 359 N CA -0.304 52.739 53.050 -0.012 0.000 0.872 359 N CB 0.310 38.789 38.487 -0.014 0.000 1.025 359 N HN 0.466 nan 8.380 nan 0.000 0.514 360 E N 0.107 120.339 120.200 0.053 0.000 2.391 360 E HA 0.333 4.683 4.350 0.001 0.000 0.255 360 E C 0.667 177.351 176.600 0.140 0.000 1.187 360 E CA -0.069 56.394 56.400 0.104 0.000 0.941 360 E CB 0.895 30.684 29.700 0.150 0.000 1.010 360 E HN 0.345 nan 8.360 nan 0.000 0.458 361 G N -0.393 108.513 108.800 0.177 0.000 3.227 361 G HA2 -0.068 3.893 3.960 0.001 0.000 0.171 361 G HA3 -0.068 3.893 3.960 0.001 0.000 0.171 361 G C 0.871 176.004 174.900 0.388 0.000 1.463 361 G CA 0.287 45.526 45.100 0.232 0.000 1.016 361 G HN 0.653 nan 8.290 nan 0.000 0.594 362 H N 0.771 120.026 119.070 0.308 0.000 2.387 362 H HA -0.136 4.421 4.556 0.001 0.000 0.299 362 H C 1.796 177.234 175.328 0.183 0.000 1.099 362 H CA 2.196 58.478 56.048 0.390 0.000 1.315 362 H CB -0.057 29.903 29.762 0.329 0.000 1.380 362 H HN 0.420 nan 8.280 nan 0.000 0.513 363 D N 0.505 120.821 120.400 -0.140 0.000 2.338 363 D HA -0.135 4.505 4.640 0.001 0.000 0.239 363 D C 1.856 177.831 176.300 -0.542 0.000 1.095 363 D CA 0.206 53.842 54.000 -0.607 0.000 0.888 363 D CB -1.599 39.000 40.800 -0.334 0.000 0.899 363 D HN 0.643 nan 8.370 nan 0.000 0.525 364 F N 1.092 120.912 119.950 -0.217 0.000 2.192 364 F HA -0.161 4.366 4.527 0.001 0.000 0.301 364 F C 1.672 177.459 175.800 -0.023 0.000 1.079 364 F CA 0.602 58.562 58.000 -0.066 0.000 1.303 364 F CB -1.353 37.671 39.000 0.040 0.000 1.024 364 F HN 0.031 nan 8.300 nan 0.000 0.494 365 F N -0.531 118.797 119.950 -1.036 0.000 2.502 365 F HA 0.183 4.711 4.527 0.001 0.000 0.298 365 F C 1.543 177.391 175.800 0.080 0.000 1.111 365 F CA 0.386 58.033 58.000 -0.589 0.000 1.445 365 F CB -1.384 37.234 39.000 -0.638 0.000 1.081 365 F HN -0.035 nan 8.300 nan 0.000 0.558 366 V N 0.204 119.872 119.914 -0.410 0.000 2.672 366 V HA -0.064 4.056 4.120 0.001 0.000 0.242 366 V C 2.268 178.374 176.094 0.021 0.000 1.059 366 V CA 0.863 63.114 62.300 -0.080 0.000 1.081 366 V CB -0.076 31.567 31.823 -0.300 0.000 0.752 366 V HN 0.234 nan 8.190 nan 0.000 0.472 367 M N -0.189 119.383 119.600 -0.046 0.000 2.319 367 M HA 0.060 4.541 4.480 0.001 0.000 0.265 367 M C 0.957 177.306 176.300 0.081 0.000 1.068 367 M CA 1.222 56.541 55.300 0.032 0.000 1.118 367 M CB -0.582 32.038 32.600 0.034 0.000 1.395 367 M HN 0.265 nan 8.290 nan 0.000 0.435 368 E N 0.231 120.505 120.200 0.124 0.000 2.939 368 E HA 0.388 4.738 4.350 0.001 0.000 0.215 368 E C 1.202 177.887 176.600 0.141 0.000 1.025 368 E CA -0.077 56.408 56.400 0.143 0.000 1.259 368 E CB 0.072 29.897 29.700 0.209 0.000 1.228 368 E HN 0.227 nan 8.360 nan 0.000 0.443 369 A N 0.999 123.898 122.820 0.133 0.000 1.948 369 A HA -0.229 4.091 4.320 0.001 0.000 0.220 369 A C 1.650 179.213 177.584 -0.036 0.000 1.177 369 A CA 1.612 53.713 52.037 0.107 0.000 0.636 369 A CB -0.089 19.008 19.000 0.163 0.000 0.815 369 A HN 0.091 nan 8.150 nan 0.000 0.449 370 D N -0.360 120.030 120.400 -0.016 0.000 2.117 370 D HA -0.101 4.540 4.640 0.001 0.000 0.197 370 D C 1.909 178.178 176.300 -0.052 0.000 0.987 370 D CA 1.342 55.310 54.000 -0.054 0.000 0.829 370 D CB -0.258 40.527 40.800 -0.026 0.000 0.961 370 D HN 0.505 nan 8.370 nan 0.000 0.460 371 K N 0.181 120.582 120.400 0.001 0.000 2.148 371 K HA -0.036 4.284 4.320 0.001 0.000 0.204 371 K C 2.055 178.657 176.600 0.004 0.000 1.050 371 K CA 0.399 56.695 56.287 0.015 0.000 0.942 371 K CB 0.149 32.685 32.500 0.061 0.000 0.724 371 K HN -0.001 nan 8.250 nan 0.000 0.446 372 V N 2.018 121.936 119.914 0.006 0.000 2.453 372 V HA -0.227 3.893 4.120 0.001 0.000 0.247 372 V C 2.162 178.127 176.094 -0.216 0.000 1.048 372 V CA 1.473 63.752 62.300 -0.036 0.000 1.049 372 V CB -0.585 31.249 31.823 0.018 0.000 0.672 372 V HN 0.465 nan 8.190 nan 0.000 0.457 373 N N 0.681 119.205 118.700 -0.294 0.000 2.069 373 N HA -0.235 4.505 4.740 0.001 0.000 0.191 373 N C 1.475 176.826 175.510 -0.264 0.000 1.031 373 N CA 2.121 54.934 53.050 -0.396 0.000 0.852 373 N CB -0.105 38.166 38.487 -0.359 0.000 1.018 373 N HN 0.434 nan 8.380 nan 0.000 0.423 374 D N 0.681 120.986 120.400 -0.160 0.000 2.117 374 D HA -0.062 4.578 4.640 0.001 0.000 0.197 374 D C 1.897 178.151 176.300 -0.077 0.000 0.987 374 D CA 1.193 55.132 54.000 -0.102 0.000 0.829 374 D CB -0.506 40.257 40.800 -0.063 0.000 0.961 374 D HN 0.435 nan 8.370 nan 0.000 0.460 375 A N 0.624 123.402 122.820 -0.069 0.000 1.873 375 A HA -0.123 4.197 4.320 0.001 0.000 0.215 375 A C 2.539 180.107 177.584 -0.028 0.000 1.186 375 A CA 1.259 53.275 52.037 -0.034 0.000 0.616 375 A CB -0.796 18.191 19.000 -0.022 0.000 0.823 375 A HN 0.131 nan 8.150 nan 0.000 0.442 376 V N 0.205 120.059 119.914 -0.100 0.000 2.261 376 V HA -0.278 3.842 4.120 0.001 0.000 0.246 376 V C 2.670 178.734 176.094 -0.050 0.000 1.047 376 V CA 2.349 64.592 62.300 -0.095 0.000 1.015 376 V CB -0.842 30.808 31.823 -0.288 0.000 0.642 376 V HN 0.666 nan 8.190 nan 0.000 0.446 377 R N 0.242 120.660 120.500 -0.136 0.000 2.096 377 R HA -0.192 4.149 4.340 0.001 0.000 0.240 377 R C 2.361 178.653 176.300 -0.013 0.000 1.139 377 R CA 2.060 58.107 56.100 -0.088 0.000 0.952 377 R CB -0.938 29.291 30.300 -0.118 0.000 0.854 377 R HN 0.557 nan 8.270 nan 0.000 0.436 378 G N 0.195 108.998 108.800 0.005 0.000 2.469 378 G HA2 -0.327 3.634 3.960 0.001 0.000 0.219 378 G HA3 -0.327 3.634 3.960 0.001 0.000 0.219 378 G C 1.248 176.200 174.900 0.086 0.000 1.150 378 G CA 0.819 45.941 45.100 0.037 0.000 0.763 378 G HN 0.436 nan 8.290 nan 0.000 0.561 379 F N 0.523 120.448 119.950 -0.042 0.000 2.163 379 F HA 0.130 4.657 4.527 0.001 0.000 0.297 379 F C 2.240 178.025 175.800 -0.024 0.000 1.094 379 F CA 0.599 58.581 58.000 -0.030 0.000 1.290 379 F CB -0.170 38.809 39.000 -0.035 0.000 1.017 379 F HN 0.022 nan 8.300 nan 0.000 0.483 380 L N 0.330 121.509 121.223 -0.073 0.000 2.201 380 L HA -0.148 4.192 4.340 0.001 0.000 0.212 380 L C 1.733 178.558 176.870 -0.075 0.000 1.105 380 L CA 1.467 56.223 54.840 -0.140 0.000 0.775 380 L CB -1.130 40.900 42.059 -0.050 0.000 0.913 380 L HN 0.057 nan 8.230 nan 0.000 0.440 381 D N -1.146 119.227 120.400 -0.044 0.000 2.277 381 D HA -0.058 4.582 4.640 0.001 0.000 0.208 381 D C 1.030 177.295 176.300 -0.059 0.000 0.962 381 D CA 0.255 54.238 54.000 -0.027 0.000 0.865 381 D CB 0.027 40.819 40.800 -0.013 0.000 0.939 381 D HN 0.359 nan 8.370 nan 0.000 0.510 382 Q N 0.935 120.672 119.800 -0.106 0.000 2.386 382 Q HA 0.071 4.411 4.340 0.001 0.000 0.282 382 Q C 0.788 176.717 176.000 -0.118 0.000 1.050 382 Q CA -0.105 55.628 55.803 -0.116 0.000 0.918 382 Q CB 0.737 29.368 28.738 -0.178 0.000 1.266 382 Q HN 0.175 nan 8.270 nan 0.000 0.423 383 S N 0.000 115.654 115.700 -0.077 0.000 2.498 383 S HA 0.000 4.470 4.470 0.001 0.000 0.327 383 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 383 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517