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 1m3u_1_I DATA FIRST_RESID 3 DATA SEQUENCE PTTISLLQKY KQEKKRFATI TAYDYSFAKL FADEGLNVML VGDSLGMTVQ DATA SEQUENCE GHDSTLPVTV ADIAYHTAAV RRGAPNCLLL ADLPFMAYAT PEQAFENAAT DATA SEQUENCE VMRAGANMVK IEGGEWLVET VQMLTERAVP VCGHLGLTPQ SVNIFGGYKV DATA SEQUENCE QGRGDEAGDQ LLSDALALEA AGAQLLVLEC VPVELAKRIT EALAIPVIGI DATA SEQUENCE GAGNVTDGQI LVMHDAFGIT GGHIPKFAKN FLAETGDIRA AVRQYMAEVE DATA SEQUENCE SGVYPGEEHS FH 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.276 177.300 -0.041 0.000 1.155 3 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 3 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 4 T N 2.175 116.703 114.554 -0.043 0.000 2.851 4 T HA 0.593 4.943 4.350 0.001 0.000 0.298 4 T C 0.311 174.960 174.700 -0.086 0.000 0.977 4 T CA 0.178 62.235 62.100 -0.072 0.000 1.126 4 T CB 0.463 69.297 68.868 -0.057 0.000 0.916 4 T HN 0.682 nan 8.240 nan 0.000 0.529 5 T N 0.152 114.631 114.554 -0.126 0.000 2.916 5 T HA 0.464 4.814 4.350 0.001 0.000 0.292 5 T C 1.237 175.838 174.700 -0.166 0.000 1.064 5 T CA -0.924 61.104 62.100 -0.120 0.000 1.011 5 T CB 1.077 69.885 68.868 -0.100 0.000 1.152 5 T HN 0.203 nan 8.240 nan 0.000 0.510 6 I N 1.910 122.402 120.570 -0.131 0.000 2.236 6 I HA -0.196 3.975 4.170 0.001 0.000 0.249 6 I C 2.376 178.389 176.117 -0.173 0.000 1.102 6 I CA 2.248 63.464 61.300 -0.140 0.000 1.365 6 I CB -0.797 37.151 38.000 -0.087 0.000 1.051 6 I HN 0.828 nan 8.210 nan 0.000 0.420 7 S N 0.125 115.733 115.700 -0.154 0.000 2.399 7 S HA -0.180 4.291 4.470 0.001 0.000 0.231 7 S C 1.922 176.383 174.600 -0.232 0.000 1.022 7 S CA 1.234 59.342 58.200 -0.155 0.000 0.983 7 S CB -0.928 62.204 63.200 -0.112 0.000 0.803 7 S HN 0.503 nan 8.310 nan 0.000 0.480 8 L N 1.788 122.821 121.223 -0.317 0.000 2.056 8 L HA 0.091 4.432 4.340 0.001 0.000 0.207 8 L C 2.088 178.459 176.870 -0.830 0.000 1.078 8 L CA 1.466 55.990 54.840 -0.526 0.000 0.749 8 L CB -0.625 41.115 42.059 -0.531 0.000 0.901 8 L HN 0.283 nan 8.230 nan 0.000 0.433 9 L N -1.038 119.771 121.223 -0.690 0.000 2.017 9 L HA -0.210 4.130 4.340 0.001 0.000 0.208 9 L C 2.641 179.316 176.870 -0.324 0.000 1.073 9 L CA 1.461 55.873 54.840 -0.715 0.000 0.745 9 L CB -0.717 40.959 42.059 -0.637 0.000 0.894 9 L HN 0.354 nan 8.230 nan 0.000 0.432 10 Q N 0.963 120.635 119.800 -0.214 0.000 2.135 10 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 10 Q C 2.124 178.087 176.000 -0.062 0.000 0.981 10 Q CA 1.974 57.724 55.803 -0.088 0.000 0.856 10 Q CB -0.142 28.549 28.738 -0.079 0.000 0.902 10 Q HN 0.336 nan 8.270 nan 0.000 0.425 11 K N -1.057 119.264 120.400 -0.132 0.000 2.026 11 K HA -0.199 4.121 4.320 0.001 0.000 0.208 11 K C 1.941 178.587 176.600 0.076 0.000 1.048 11 K CA 1.580 57.830 56.287 -0.062 0.000 0.929 11 K CB -0.453 31.973 32.500 -0.122 0.000 0.713 11 K HN 0.437 nan 8.250 nan 0.000 0.439 12 Y N 0.614 120.895 120.300 -0.031 0.000 2.224 12 Y HA -0.248 4.303 4.550 0.001 0.000 0.289 12 Y C 2.541 178.496 175.900 0.091 0.000 1.146 12 Y CA 1.091 59.210 58.100 0.033 0.000 1.182 12 Y CB 0.001 38.490 38.460 0.049 0.000 0.983 12 Y HN 0.213 nan 8.280 nan 0.000 0.524 13 K N 0.348 120.904 120.400 0.260 0.000 2.057 13 K HA -0.221 4.100 4.320 0.001 0.000 0.206 13 K C 1.943 178.609 176.600 0.111 0.000 1.050 13 K CA 1.401 57.801 56.287 0.187 0.000 0.935 13 K CB 0.008 32.603 32.500 0.158 0.000 0.715 13 K HN 0.080 nan 8.250 nan 0.000 0.439 14 Q N 1.083 120.935 119.800 0.087 0.000 2.170 14 Q HA -0.123 4.218 4.340 0.001 0.000 0.203 14 Q C 1.200 177.236 176.000 0.059 0.000 0.976 14 Q CA 1.605 57.442 55.803 0.056 0.000 0.858 14 Q CB 0.051 28.811 28.738 0.037 0.000 0.907 14 Q HN 0.478 nan 8.270 nan 0.000 0.433 15 E N 0.479 120.729 120.200 0.084 0.000 2.502 15 E HA -0.013 4.338 4.350 0.001 0.000 0.194 15 E C -0.301 176.333 176.600 0.057 0.000 1.062 15 E CA -0.112 56.331 56.400 0.072 0.000 0.867 15 E CB 0.240 29.999 29.700 0.098 0.000 0.888 15 E HN 0.110 nan 8.360 nan 0.000 0.510 16 K N 1.119 121.559 120.400 0.066 0.000 3.078 16 K HA -0.235 4.086 4.320 0.001 0.000 0.261 16 K C -0.185 176.431 176.600 0.026 0.000 0.947 16 K CA 0.762 57.077 56.287 0.047 0.000 0.702 16 K CB -1.787 30.727 32.500 0.023 0.000 1.318 16 K HN 0.191 nan 8.250 nan 0.000 0.473 17 K N 1.705 122.129 120.400 0.040 0.000 2.263 17 K HA 0.162 4.483 4.320 0.001 0.000 0.282 17 K C -0.098 176.500 176.600 -0.003 0.000 1.089 17 K CA -0.405 55.857 56.287 -0.042 0.000 0.907 17 K CB 0.560 32.964 32.500 -0.160 0.000 1.148 17 K HN 0.092 nan 8.250 nan 0.000 0.470 18 R N 3.566 124.030 120.500 -0.059 0.000 2.491 18 R HA 0.143 4.484 4.340 0.001 0.000 0.283 18 R C -0.383 175.838 176.300 -0.131 0.000 1.072 18 R CA -0.057 55.968 56.100 -0.125 0.000 1.048 18 R CB 0.277 30.480 30.300 -0.162 0.000 0.983 18 R HN 0.435 nan 8.270 nan 0.000 0.450 19 F N -0.338 119.541 119.950 -0.120 0.000 2.546 19 F HA 0.757 5.285 4.527 0.001 0.000 0.320 19 F C -0.507 175.212 175.800 -0.136 0.000 1.076 19 F CA -1.525 56.394 58.000 -0.136 0.000 0.928 19 F CB 1.258 40.273 39.000 0.026 0.000 1.189 19 F HN 0.430 nan 8.300 nan 0.000 0.465 20 A N 1.693 124.474 122.820 -0.065 0.000 2.304 20 A HA 0.798 5.118 4.320 0.001 0.000 0.301 20 A C -0.080 177.539 177.584 0.058 0.000 1.132 20 A CA 0.118 52.015 52.037 -0.232 0.000 0.819 20 A CB 0.613 19.164 19.000 -0.747 0.000 1.094 20 A HN 1.183 nan 8.150 nan 0.000 0.492 21 T N -1.172 113.452 114.554 0.116 0.000 2.883 21 T HA 0.731 5.082 4.350 0.001 0.000 0.296 21 T C -0.853 173.929 174.700 0.137 0.000 1.117 21 T CA -0.499 61.687 62.100 0.143 0.000 1.006 21 T CB 1.183 70.150 68.868 0.165 0.000 1.191 21 T HN 1.154 nan 8.240 nan 0.000 0.508 22 I N 1.065 121.646 120.570 0.019 0.000 2.918 22 I HA 0.579 4.749 4.170 0.001 0.000 0.301 22 I C -0.037 176.025 176.117 -0.092 0.000 1.312 22 I CA -0.188 61.051 61.300 -0.101 0.000 1.007 22 I CB 2.521 40.309 38.000 -0.353 0.000 1.281 22 I HN 1.157 nan 8.210 nan 0.000 0.440 23 T N 3.185 117.673 114.554 -0.110 0.000 2.904 23 T HA 0.893 5.244 4.350 0.001 0.000 0.290 23 T C -0.312 174.232 174.700 -0.260 0.000 1.018 23 T CA 0.023 62.011 62.100 -0.187 0.000 1.075 23 T CB 1.346 70.120 68.868 -0.157 0.000 0.986 23 T HN 1.174 nan 8.240 nan 0.000 0.523 24 A N 1.494 124.008 122.820 -0.510 0.000 2.566 24 A HA 0.650 4.970 4.320 0.001 0.000 0.297 24 A C -1.029 176.235 177.584 -0.533 0.000 1.059 24 A CA -1.013 50.822 52.037 -0.337 0.000 0.691 24 A CB 0.832 19.911 19.000 0.131 0.000 1.282 24 A HN 0.931 nan 8.150 nan 0.000 0.401 25 Y N 0.229 120.659 120.300 0.216 0.000 2.666 25 Y HA 0.330 4.880 4.550 0.001 0.000 0.260 25 Y C 0.014 176.112 175.900 0.331 0.000 1.089 25 Y CA -0.114 58.119 58.100 0.221 0.000 1.246 25 Y CB 0.796 39.294 38.460 0.062 0.000 1.353 25 Y HN 0.817 nan 8.280 nan 0.000 0.558 26 D N -3.419 117.184 120.400 0.338 0.000 2.615 26 D HA 0.074 4.715 4.640 0.001 0.000 0.267 26 D C 0.337 176.745 176.300 0.179 0.000 1.236 26 D CA -0.958 53.205 54.000 0.271 0.000 0.839 26 D CB 0.333 41.324 40.800 0.319 0.000 1.380 26 D HN -0.100 nan 8.370 nan 0.000 0.433 27 Y N 1.066 121.383 120.300 0.028 0.000 2.165 27 Y HA -0.164 4.387 4.550 0.001 0.000 0.286 27 Y C 1.943 177.798 175.900 -0.075 0.000 1.155 27 Y CA 2.361 60.446 58.100 -0.024 0.000 1.164 27 Y CB -0.241 38.196 38.460 -0.039 0.000 0.978 27 Y HN 0.382 nan 8.280 nan 0.000 0.513 28 S N 0.133 115.787 115.700 -0.077 0.000 2.345 28 S HA -0.147 4.323 4.470 0.001 0.000 0.220 28 S C 1.756 176.026 174.600 -0.551 0.000 1.031 28 S CA 1.571 59.581 58.200 -0.317 0.000 0.996 28 S CB -0.741 62.315 63.200 -0.241 0.000 0.882 28 S HN 0.495 nan 8.310 nan 0.000 0.445 29 F N 1.811 121.530 119.950 -0.385 0.000 2.186 29 F HA -0.016 4.511 4.527 0.001 0.000 0.299 29 F C 2.588 177.788 175.800 -1.000 0.000 1.090 29 F CA 0.735 58.273 58.000 -0.769 0.000 1.307 29 F CB -0.550 38.080 39.000 -0.616 0.000 1.019 29 F HN 0.170 nan 8.300 nan 0.000 0.489 30 A N -0.037 122.581 122.820 -0.337 0.000 1.908 30 A HA -0.262 4.059 4.320 0.001 0.000 0.218 30 A C 2.207 179.638 177.584 -0.255 0.000 1.181 30 A CA 2.010 53.938 52.037 -0.182 0.000 0.627 30 A CB -0.724 18.237 19.000 -0.065 0.000 0.818 30 A HN 0.353 nan 8.150 nan 0.000 0.445 31 K N -0.546 119.595 120.400 -0.432 0.000 2.057 31 K HA -0.042 4.278 4.320 0.001 0.000 0.206 31 K C 2.013 178.428 176.600 -0.308 0.000 1.050 31 K CA 1.230 57.268 56.287 -0.415 0.000 0.935 31 K CB -0.286 31.806 32.500 -0.679 0.000 0.715 31 K HN 0.464 nan 8.250 nan 0.000 0.439 32 L N 0.560 121.539 121.223 -0.406 0.000 1.989 32 L HA -0.214 4.126 4.340 0.001 0.000 0.211 32 L C 2.074 178.871 176.870 -0.121 0.000 1.071 32 L CA 1.499 56.143 54.840 -0.326 0.000 0.749 32 L CB -0.343 41.422 42.059 -0.490 0.000 0.890 32 L HN 0.125 nan 8.230 nan 0.000 0.431 33 F N 0.381 120.282 119.950 -0.081 0.000 2.095 33 F HA -0.214 4.314 4.527 0.001 0.000 0.298 33 F C 2.710 178.487 175.800 -0.039 0.000 1.104 33 F CA 0.937 58.914 58.000 -0.039 0.000 1.232 33 F CB -1.720 37.289 39.000 0.015 0.000 0.987 33 F HN 0.194 nan 8.300 nan 0.000 0.475 34 A N 0.060 122.954 122.820 0.124 0.000 1.902 34 A HA -0.192 4.129 4.320 0.001 0.000 0.217 34 A C 1.954 179.547 177.584 0.016 0.000 1.181 34 A CA 2.000 54.067 52.037 0.050 0.000 0.623 34 A CB -0.908 18.092 19.000 0.001 0.000 0.818 34 A HN 0.284 nan 8.150 nan 0.000 0.443 35 D N -0.183 120.206 120.400 -0.017 0.000 2.263 35 D HA -0.083 4.558 4.640 0.001 0.000 0.208 35 D C 1.457 177.753 176.300 -0.008 0.000 0.971 35 D CA 0.936 54.919 54.000 -0.028 0.000 0.867 35 D CB -0.096 40.666 40.800 -0.063 0.000 0.929 35 D HN 0.422 nan 8.370 nan 0.000 0.492 36 E N -0.679 119.532 120.200 0.018 0.000 2.479 36 E HA 0.172 4.523 4.350 0.001 0.000 0.193 36 E C 1.390 178.005 176.600 0.026 0.000 1.049 36 E CA 0.418 56.831 56.400 0.023 0.000 0.870 36 E CB 0.531 30.253 29.700 0.038 0.000 0.944 36 E HN 0.268 nan 8.360 nan 0.000 0.492 37 G N 1.612 110.433 108.800 0.034 0.000 2.141 37 G HA2 -0.260 3.700 3.960 0.001 0.000 0.242 37 G HA3 -0.260 3.700 3.960 0.001 0.000 0.242 37 G C -0.077 174.846 174.900 0.040 0.000 0.982 37 G CA 0.249 45.367 45.100 0.031 0.000 0.662 37 G HN 0.221 nan 8.290 nan 0.000 0.527 38 L N 1.256 122.515 121.223 0.061 0.000 2.302 38 L HA 0.600 4.940 4.340 0.001 0.000 0.285 38 L C 0.394 177.312 176.870 0.079 0.000 1.090 38 L CA -0.624 54.248 54.840 0.054 0.000 0.866 38 L CB 0.227 42.306 42.059 0.032 0.000 1.244 38 L HN 0.115 nan 8.230 nan 0.000 0.435 39 N N 3.547 122.285 118.700 0.063 0.000 2.200 39 N HA 0.163 4.904 4.740 0.001 0.000 0.224 39 N C -0.952 174.582 175.510 0.042 0.000 1.179 39 N CA 0.119 53.200 53.050 0.053 0.000 0.877 39 N CB 1.272 39.779 38.487 0.034 0.000 1.072 39 N HN 0.299 nan 8.380 nan 0.000 0.519 40 V N 2.010 121.957 119.914 0.055 0.000 2.409 40 V HA 0.480 4.601 4.120 0.001 0.000 0.290 40 V C -0.221 175.909 176.094 0.059 0.000 1.017 40 V CA -0.361 61.970 62.300 0.051 0.000 0.841 40 V CB 1.669 33.535 31.823 0.072 0.000 1.003 40 V HN 0.014 nan 8.190 nan 0.000 0.426 41 M N 5.391 125.025 119.600 0.056 0.000 2.535 41 M HA 0.631 5.112 4.480 0.001 0.000 0.314 41 M C -1.402 174.923 176.300 0.041 0.000 1.153 41 M CA -0.856 54.476 55.300 0.053 0.000 0.924 41 M CB 2.660 35.315 32.600 0.091 0.000 1.710 41 M HN 0.444 nan 8.290 nan 0.000 0.451 42 L N 3.029 124.264 121.223 0.020 0.000 2.319 42 L HA 0.502 4.842 4.340 0.001 0.000 0.281 42 L C -1.026 175.855 176.870 0.018 0.000 1.005 42 L CA -0.457 54.404 54.840 0.035 0.000 0.828 42 L CB 1.676 43.762 42.059 0.046 0.000 1.227 42 L HN 0.515 nan 8.230 nan 0.000 0.415 43 V N 6.131 126.093 119.914 0.080 0.000 2.276 43 V HA 0.489 4.610 4.120 0.001 0.000 0.249 43 V C 1.044 177.279 176.094 0.236 0.000 1.160 43 V CA 0.025 62.422 62.300 0.162 0.000 1.042 43 V CB -0.235 31.705 31.823 0.195 0.000 1.224 43 V HN 0.892 nan 8.190 nan 0.000 0.496 44 G N 2.507 111.499 108.800 0.319 0.000 2.462 44 G HA2 0.402 4.362 3.960 0.001 0.000 0.319 44 G HA3 0.402 4.362 3.960 0.001 0.000 0.319 44 G C 0.602 175.665 174.900 0.272 0.000 1.171 44 G CA -0.269 45.002 45.100 0.284 0.000 0.920 44 G HN 0.685 nan 8.290 nan 0.000 0.499 45 D N -0.738 119.786 120.400 0.207 0.000 2.378 45 D HA -0.144 4.497 4.640 0.001 0.000 0.227 45 D C 2.141 178.506 176.300 0.108 0.000 1.012 45 D CA 0.929 55.022 54.000 0.156 0.000 0.905 45 D CB -0.269 40.635 40.800 0.174 0.000 0.895 45 D HN 0.309 nan 8.370 nan 0.000 0.532 46 S N 0.992 116.773 115.700 0.135 0.000 2.420 46 S HA -0.287 4.183 4.470 0.001 0.000 0.237 46 S C 2.080 176.611 174.600 -0.115 0.000 1.023 46 S CA 1.230 59.473 58.200 0.072 0.000 0.991 46 S CB -1.083 62.217 63.200 0.166 0.000 0.792 46 S HN 0.493 nan 8.310 nan 0.000 0.488 47 L N 1.612 122.662 121.223 -0.287 0.000 2.189 47 L HA 0.160 4.501 4.340 0.001 0.000 0.214 47 L C 2.281 178.984 176.870 -0.279 0.000 1.097 47 L CA 1.768 56.234 54.840 -0.623 0.000 0.764 47 L CB -1.679 39.931 42.059 -0.748 0.000 0.900 47 L HN 0.242 nan 8.230 nan 0.000 0.436 48 G N -0.355 108.398 108.800 -0.077 0.000 2.462 48 G HA2 -0.210 3.750 3.960 0.001 0.000 0.220 48 G HA3 -0.210 3.750 3.960 0.001 0.000 0.220 48 G C 1.381 176.311 174.900 0.051 0.000 1.121 48 G CA 1.475 46.617 45.100 0.070 0.000 0.758 48 G HN 0.523 nan 8.290 nan 0.000 0.559 49 M N -0.076 119.498 119.600 -0.044 0.000 2.738 49 M HA 0.072 4.553 4.480 0.001 0.000 0.256 49 M C 2.909 179.116 176.300 -0.155 0.000 1.253 49 M CA 1.458 56.721 55.300 -0.061 0.000 1.223 49 M CB -0.154 32.424 32.600 -0.037 0.000 1.263 49 M HN 0.238 nan 8.290 nan 0.000 0.521 50 T N -1.482 112.927 114.554 -0.242 0.000 2.904 50 T HA 0.028 4.378 4.350 0.001 0.000 0.267 50 T C 1.586 176.020 174.700 -0.443 0.000 1.059 50 T CA 0.916 62.794 62.100 -0.369 0.000 1.137 50 T CB -0.453 68.135 68.868 -0.467 0.000 0.879 50 T HN 0.122 nan 8.240 nan 0.000 0.467 51 V N 1.141 120.807 119.914 -0.414 0.000 2.490 51 V HA 0.062 4.182 4.120 0.001 0.000 0.238 51 V C 2.790 178.784 176.094 -0.166 0.000 1.056 51 V CA 0.937 63.058 62.300 -0.297 0.000 1.075 51 V CB -0.499 31.098 31.823 -0.377 0.000 0.746 51 V HN 0.364 nan 8.190 nan 0.000 0.479 52 Q N 0.300 120.005 119.800 -0.158 0.000 2.187 52 Q HA 0.144 4.484 4.340 0.001 0.000 0.199 52 Q C 1.657 177.481 176.000 -0.294 0.000 0.957 52 Q CA 1.034 56.738 55.803 -0.164 0.000 0.857 52 Q CB 0.131 28.824 28.738 -0.075 0.000 0.929 52 Q HN 0.770 nan 8.270 nan 0.000 0.453 53 G N 0.696 109.351 108.800 -0.242 0.000 2.131 53 G HA2 -0.193 3.767 3.960 0.001 0.000 0.223 53 G HA3 -0.193 3.767 3.960 0.001 0.000 0.223 53 G C -0.145 174.625 174.900 -0.217 0.000 0.990 53 G CA -0.223 44.751 45.100 -0.210 0.000 0.671 53 G HN 0.314 nan 8.290 nan 0.000 0.521 54 H N 0.522 119.575 119.070 -0.028 0.000 2.603 54 H HA 0.280 4.837 4.556 0.001 0.000 0.370 54 H C 1.260 176.584 175.328 -0.006 0.000 1.225 54 H CA 0.534 56.574 56.048 -0.013 0.000 1.410 54 H CB 0.974 30.732 29.762 -0.007 0.000 1.495 54 H HN 0.363 nan 8.280 nan 0.000 0.602 55 D N -0.700 119.792 120.400 0.154 0.000 2.340 55 D HA -0.035 4.606 4.640 0.001 0.000 0.220 55 D C 0.298 176.675 176.300 0.128 0.000 1.039 55 D CA -0.063 53.999 54.000 0.104 0.000 0.866 55 D CB 0.205 41.054 40.800 0.082 0.000 0.913 55 D HN 0.358 nan 8.370 nan 0.000 0.523 56 S N -1.781 113.992 115.700 0.121 0.000 2.656 56 S HA 0.389 4.860 4.470 0.001 0.000 0.273 56 S C 0.694 175.342 174.600 0.080 0.000 1.168 56 S CA -0.096 58.175 58.200 0.118 0.000 0.817 56 S CB 1.040 64.262 63.200 0.036 0.000 1.146 56 S HN 0.020 nan 8.310 nan 0.000 0.475 57 T N -0.657 113.943 114.554 0.076 0.000 3.088 57 T HA 0.140 4.490 4.350 0.001 0.000 0.259 57 T C 1.590 176.304 174.700 0.023 0.000 1.122 57 T CA 0.459 62.600 62.100 0.069 0.000 1.095 57 T CB -0.602 68.332 68.868 0.111 0.000 0.930 57 T HN 0.374 nan 8.240 nan 0.000 0.508 58 L N 1.828 123.001 121.223 -0.083 0.000 2.042 58 L HA 0.078 4.419 4.340 0.001 0.000 0.210 58 L C -0.449 176.412 176.870 -0.016 0.000 1.076 58 L CA 1.662 56.396 54.840 -0.176 0.000 0.749 58 L CB -1.477 40.268 42.059 -0.524 0.000 0.893 58 L HN 0.245 nan 8.230 nan 0.000 0.432 59 P HA -0.068 nan 4.420 nan 0.000 0.225 59 P C 0.226 177.506 177.300 -0.033 0.000 1.148 59 P CA 0.490 63.485 63.100 -0.176 0.000 0.779 59 P CB -0.005 31.292 31.700 -0.673 0.000 0.780 60 V N 1.025 120.964 119.914 0.043 0.000 2.599 60 V HA 0.047 4.167 4.120 0.001 0.000 0.300 60 V C 1.097 177.267 176.094 0.126 0.000 1.034 60 V CA 0.459 62.823 62.300 0.106 0.000 1.115 60 V CB 0.017 31.917 31.823 0.127 0.000 0.934 60 V HN 0.212 nan 8.190 nan 0.000 0.485 61 T N 1.692 116.319 114.554 0.121 0.000 2.944 61 T HA 0.452 4.802 4.350 0.001 0.000 0.284 61 T C 1.043 175.821 174.700 0.130 0.000 1.010 61 T CA -0.647 61.519 62.100 0.110 0.000 1.025 61 T CB 1.677 70.595 68.868 0.083 0.000 1.079 61 T HN 0.134 nan 8.240 nan 0.000 0.516 62 V N 1.562 121.544 119.914 0.113 0.000 2.392 62 V HA -0.149 3.971 4.120 0.001 0.000 0.249 62 V C 3.093 179.264 176.094 0.129 0.000 1.059 62 V CA 2.406 64.779 62.300 0.122 0.000 1.051 62 V CB -1.601 30.282 31.823 0.101 0.000 0.658 62 V HN 1.076 nan 8.190 nan 0.000 0.455 63 A N -0.182 122.703 122.820 0.110 0.000 1.933 63 A HA -0.236 4.084 4.320 0.001 0.000 0.218 63 A C 1.983 179.663 177.584 0.160 0.000 1.175 63 A CA 1.888 53.993 52.037 0.113 0.000 0.628 63 A CB -0.575 18.468 19.000 0.071 0.000 0.814 63 A HN 0.543 nan 8.150 nan 0.000 0.444 64 D N 0.354 120.857 120.400 0.173 0.000 2.092 64 D HA -0.160 4.480 4.640 0.001 0.000 0.193 64 D C 1.912 178.444 176.300 0.386 0.000 0.994 64 D CA 1.207 55.370 54.000 0.272 0.000 0.828 64 D CB -0.350 40.597 40.800 0.245 0.000 0.963 64 D HN 0.346 nan 8.370 nan 0.000 0.450 65 I N 1.250 121.992 120.570 0.286 0.000 2.163 65 I HA -0.236 3.935 4.170 0.001 0.000 0.243 65 I C 2.486 178.761 176.117 0.265 0.000 1.085 65 I CA 0.913 62.382 61.300 0.280 0.000 1.347 65 I CB -1.224 36.902 38.000 0.210 0.000 1.044 65 I HN -0.096 nan 8.210 nan 0.000 0.408 66 A N 0.020 122.969 122.820 0.215 0.000 1.933 66 A HA -0.278 4.043 4.320 0.001 0.000 0.218 66 A C 2.354 180.048 177.584 0.184 0.000 1.175 66 A CA 1.472 53.613 52.037 0.173 0.000 0.628 66 A CB -1.083 18.002 19.000 0.143 0.000 0.814 66 A HN 0.482 nan 8.150 nan 0.000 0.444 67 Y N 0.395 120.735 120.300 0.065 0.000 2.097 67 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 67 Y C 2.533 178.399 175.900 -0.057 0.000 1.152 67 Y CA 2.301 60.384 58.100 -0.029 0.000 1.136 67 Y CB -0.525 37.869 38.460 -0.111 0.000 0.975 67 Y HN 0.500 nan 8.280 nan 0.000 0.498 68 H N -1.319 117.816 119.070 0.107 0.000 2.423 68 H HA -0.099 4.458 4.556 0.001 0.000 0.297 68 H C 2.134 177.495 175.328 0.056 0.000 1.075 68 H CA 1.707 57.786 56.048 0.051 0.000 1.342 68 H CB -0.461 29.445 29.762 0.240 0.000 1.395 68 H HN 0.373 nan 8.280 nan 0.000 0.530 69 T N 0.916 115.580 114.554 0.184 0.000 2.708 69 T HA -0.104 4.247 4.350 0.001 0.000 0.266 69 T C 2.362 177.105 174.700 0.071 0.000 1.037 69 T CA 1.248 63.427 62.100 0.132 0.000 1.146 69 T CB -0.359 68.588 68.868 0.131 0.000 0.865 69 T HN 0.452 nan 8.240 nan 0.000 0.435 70 A N 1.513 124.352 122.820 0.032 0.000 1.883 70 A HA 0.036 4.357 4.320 0.001 0.000 0.217 70 A C 2.640 180.218 177.584 -0.009 0.000 1.186 70 A CA 2.105 54.145 52.037 0.005 0.000 0.624 70 A CB -1.210 17.782 19.000 -0.013 0.000 0.822 70 A HN 0.521 nan 8.150 nan 0.000 0.444 71 A N -0.690 122.089 122.820 -0.068 0.000 1.883 71 A HA -0.033 4.287 4.320 0.001 0.000 0.217 71 A C 2.264 179.901 177.584 0.089 0.000 1.186 71 A CA 1.931 53.955 52.037 -0.023 0.000 0.624 71 A CB -1.026 17.904 19.000 -0.118 0.000 0.822 71 A HN 0.428 nan 8.150 nan 0.000 0.444 72 V N 0.095 120.061 119.914 0.087 0.000 2.295 72 V HA -0.245 3.876 4.120 0.001 0.000 0.246 72 V C 2.691 178.827 176.094 0.069 0.000 1.049 72 V CA 2.401 64.752 62.300 0.087 0.000 1.024 72 V CB -0.824 31.057 31.823 0.097 0.000 0.648 72 V HN 0.664 nan 8.190 nan 0.000 0.447 73 R N 0.753 121.293 120.500 0.067 0.000 2.091 73 R HA -0.139 4.202 4.340 0.001 0.000 0.238 73 R C 2.311 178.653 176.300 0.071 0.000 1.136 73 R CA 1.690 57.824 56.100 0.057 0.000 0.959 73 R CB -0.573 29.756 30.300 0.049 0.000 0.856 73 R HN 0.452 nan 8.270 nan 0.000 0.437 74 R N -1.135 119.426 120.500 0.102 0.000 2.127 74 R HA -0.039 4.301 4.340 0.001 0.000 0.238 74 R C 2.190 178.639 176.300 0.248 0.000 1.134 74 R CA 1.386 57.584 56.100 0.163 0.000 0.975 74 R CB -0.485 29.912 30.300 0.161 0.000 0.865 74 R HN 0.462 nan 8.270 nan 0.000 0.447 75 G N -0.211 108.686 108.800 0.162 0.000 2.551 75 G HA2 0.057 4.017 3.960 0.001 0.000 0.216 75 G HA3 0.057 4.017 3.960 0.001 0.000 0.216 75 G C 0.376 175.195 174.900 -0.136 0.000 1.137 75 G CA 0.468 45.447 45.100 -0.202 0.000 0.798 75 G HN 0.335 nan 8.290 nan 0.000 0.536 76 A N 0.657 123.460 122.820 -0.030 0.000 3.216 76 A HA 0.630 4.950 4.320 0.001 0.000 0.321 76 A C -1.372 176.221 177.584 0.015 0.000 1.042 76 A CA -0.822 51.209 52.037 -0.011 0.000 0.838 76 A CB 1.104 20.111 19.000 0.012 0.000 1.136 76 A HN 0.047 nan 8.150 nan 0.000 0.483 77 P HA -0.114 nan 4.420 nan 0.000 0.222 77 P C 0.339 177.648 177.300 0.014 0.000 1.147 77 P CA 1.145 64.258 63.100 0.022 0.000 0.790 77 P CB 0.299 32.013 31.700 0.024 0.000 0.780 78 N N -0.698 118.008 118.700 0.009 0.000 2.184 78 N HA 0.045 4.786 4.740 0.001 0.000 0.206 78 N C 0.675 176.186 175.510 0.002 0.000 1.151 78 N CA -0.038 53.014 53.050 0.003 0.000 0.878 78 N CB -0.119 38.368 38.487 -0.000 0.000 1.014 78 N HN 0.288 nan 8.380 nan 0.000 0.512 79 C N 0.562 119.869 119.300 0.012 0.000 2.657 79 C HA 0.442 4.902 4.460 0.001 0.000 0.404 79 C C 0.975 175.969 174.990 0.006 0.000 1.291 79 C CA -1.462 57.565 59.018 0.016 0.000 2.218 79 C CB -0.452 27.311 27.740 0.038 0.000 2.687 79 C HN 0.233 nan 8.230 nan 0.000 0.634 80 L N 3.671 124.891 121.223 -0.005 0.000 2.456 80 L HA 0.423 4.764 4.340 0.001 0.000 0.277 80 L C -0.224 176.653 176.870 0.012 0.000 1.124 80 L CA 0.191 55.024 54.840 -0.012 0.000 0.880 80 L CB -0.269 41.765 42.059 -0.042 0.000 1.192 80 L HN 0.846 nan 8.230 nan 0.000 0.463 81 L N 5.963 127.197 121.223 0.019 0.000 2.294 81 L HA 0.447 4.787 4.340 0.001 0.000 0.283 81 L C -1.188 175.704 176.870 0.037 0.000 1.015 81 L CA -0.742 54.119 54.840 0.036 0.000 0.831 81 L CB 1.139 43.224 42.059 0.043 0.000 1.217 81 L HN 0.526 nan 8.230 nan 0.000 0.420 82 L N 4.728 125.977 121.223 0.043 0.000 2.307 82 L HA 0.704 5.045 4.340 0.001 0.000 0.282 82 L C 0.092 177.003 176.870 0.067 0.000 1.051 82 L CA 0.073 54.940 54.840 0.046 0.000 0.804 82 L CB 1.663 43.748 42.059 0.043 0.000 1.197 82 L HN 0.633 nan 8.230 nan 0.000 0.431 83 A N 1.868 124.731 122.820 0.072 0.000 2.356 83 A HA 0.625 4.946 4.320 0.001 0.000 0.310 83 A C -0.932 176.710 177.584 0.097 0.000 1.075 83 A CA -0.722 51.374 52.037 0.100 0.000 0.746 83 A CB 0.666 19.729 19.000 0.105 0.000 1.221 83 A HN 0.598 nan 8.150 nan 0.000 0.443 84 D N 1.341 121.816 120.400 0.126 0.000 2.382 84 D HA 0.328 4.968 4.640 0.001 0.000 0.245 84 D C -0.138 176.237 176.300 0.125 0.000 1.120 84 D CA 0.518 54.593 54.000 0.126 0.000 0.890 84 D CB 0.865 41.768 40.800 0.172 0.000 1.201 84 D HN 0.425 nan 8.370 nan 0.000 0.433 85 L N 4.688 125.966 121.223 0.092 0.000 2.276 85 L HA 0.322 4.662 4.340 0.001 0.000 0.286 85 L C -1.813 175.234 176.870 0.294 0.000 1.061 85 L CA -1.574 53.365 54.840 0.164 0.000 0.807 85 L CB 1.322 43.459 42.059 0.130 0.000 1.177 85 L HN 0.169 nan 8.230 nan 0.000 0.429 86 P HA 0.037 nan 4.420 nan 0.000 0.293 86 P C -0.378 177.116 177.300 0.323 0.000 1.304 86 P CA -0.672 62.605 63.100 0.294 0.000 0.767 86 P CB 0.533 32.365 31.700 0.222 0.000 1.247 87 F N 1.226 121.244 119.950 0.113 0.000 2.548 87 F HA -0.003 4.525 4.527 0.001 0.000 0.403 87 F C 1.283 177.050 175.800 -0.055 0.000 1.004 87 F CA 0.382 58.391 58.000 0.014 0.000 1.177 87 F CB -0.569 38.426 39.000 -0.008 0.000 0.974 87 F HN 0.329 nan 8.300 nan 0.000 0.541 88 M N 4.293 123.457 119.600 -0.727 0.000 2.576 88 M HA -0.275 4.205 4.480 0.001 0.000 0.200 88 M C 0.483 176.543 176.300 -0.399 0.000 0.487 88 M CA 1.210 56.054 55.300 -0.760 0.000 0.553 88 M CB -1.467 30.500 32.600 -1.055 0.000 2.042 88 M HN 0.767 nan 8.290 nan 0.000 0.758 89 A N -0.735 121.957 122.820 -0.213 0.000 2.348 89 A HA 0.413 4.733 4.320 0.001 0.000 0.224 89 A C 0.514 178.189 177.584 0.151 0.000 1.227 89 A CA 0.690 52.741 52.037 0.024 0.000 0.885 89 A CB -0.243 18.853 19.000 0.160 0.000 0.933 89 A HN 1.082 nan 8.150 nan 0.000 0.506 90 Y N -5.070 115.232 120.300 0.002 0.000 2.734 90 Y HA 0.656 5.206 4.550 0.001 0.000 0.251 90 Y C 1.051 176.999 175.900 0.081 0.000 1.049 90 Y CA -0.338 57.773 58.100 0.018 0.000 1.103 90 Y CB -0.538 37.938 38.460 0.026 0.000 1.201 90 Y HN 0.032 nan 8.280 nan 0.000 0.618 91 A N 0.765 123.527 122.820 -0.095 0.000 2.066 91 A HA 0.134 4.455 4.320 0.001 0.000 0.218 91 A C 1.232 178.825 177.584 0.015 0.000 1.157 91 A CA 1.606 53.594 52.037 -0.082 0.000 0.670 91 A CB -0.479 18.409 19.000 -0.187 0.000 0.804 91 A HN 0.549 nan 8.150 nan 0.000 0.453 92 T N -6.354 108.190 114.554 -0.016 0.000 2.896 92 T HA 0.542 4.892 4.350 0.001 0.000 0.297 92 T C -2.556 172.056 174.700 -0.146 0.000 1.108 92 T CA -1.626 60.448 62.100 -0.042 0.000 1.004 92 T CB 1.886 70.708 68.868 -0.077 0.000 1.159 92 T HN -0.140 nan 8.240 nan 0.000 0.499 93 P HA -0.067 nan 4.420 nan 0.000 0.216 93 P C 1.319 177.903 177.300 -1.192 0.000 1.153 93 P CA 1.132 63.884 63.100 -0.581 0.000 0.858 93 P CB 0.155 31.648 31.700 -0.346 0.000 0.789 94 E N -0.610 119.177 120.200 -0.688 0.000 2.077 94 E HA -0.247 4.104 4.350 0.001 0.000 0.193 94 E C 2.246 178.669 176.600 -0.295 0.000 0.989 94 E CA 0.977 57.094 56.400 -0.471 0.000 0.800 94 E CB -0.330 29.291 29.700 -0.131 0.000 0.746 94 E HN 0.318 nan 8.360 nan 0.000 0.452 95 Q N 0.084 119.759 119.800 -0.209 0.000 2.079 95 Q HA -0.167 4.174 4.340 0.001 0.000 0.200 95 Q C 2.127 178.091 176.000 -0.059 0.000 0.974 95 Q CA 1.289 57.037 55.803 -0.092 0.000 0.840 95 Q CB -0.083 28.613 28.738 -0.070 0.000 0.898 95 Q HN 0.247 nan 8.270 nan 0.000 0.430 96 A N 0.327 123.075 122.820 -0.120 0.000 1.933 96 A HA -0.173 4.147 4.320 0.001 0.000 0.218 96 A C 1.663 179.302 177.584 0.093 0.000 1.175 96 A CA 1.243 53.282 52.037 0.004 0.000 0.628 96 A CB -0.776 18.217 19.000 -0.013 0.000 0.814 96 A HN 0.430 nan 8.150 nan 0.000 0.444 97 F N 0.123 120.104 119.950 0.051 0.000 2.102 97 F HA -0.123 4.404 4.527 0.001 0.000 0.298 97 F C 2.323 178.145 175.800 0.037 0.000 1.105 97 F CA 1.050 59.071 58.000 0.036 0.000 1.239 97 F CB -1.200 37.816 39.000 0.028 0.000 0.991 97 F HN 0.480 nan 8.300 nan 0.000 0.474 98 E N 0.316 120.642 120.200 0.209 0.000 2.051 98 E HA -0.213 4.137 4.350 0.001 0.000 0.192 98 E C 1.971 178.636 176.600 0.109 0.000 0.991 98 E CA 1.469 57.949 56.400 0.133 0.000 0.799 98 E CB -0.094 29.658 29.700 0.086 0.000 0.748 98 E HN 0.260 nan 8.360 nan 0.000 0.449 99 N N 0.476 119.238 118.700 0.102 0.000 2.216 99 N HA -0.098 4.642 4.740 0.001 0.000 0.183 99 N C 1.662 177.235 175.510 0.105 0.000 1.017 99 N CA 1.169 54.278 53.050 0.099 0.000 0.861 99 N CB -0.371 38.178 38.487 0.103 0.000 0.986 99 N HN 0.257 nan 8.380 nan 0.000 0.428 100 A N 1.211 124.100 122.820 0.115 0.000 1.877 100 A HA 0.013 4.334 4.320 0.001 0.000 0.216 100 A C 2.385 180.022 177.584 0.088 0.000 1.186 100 A CA 1.914 54.011 52.037 0.099 0.000 0.620 100 A CB -0.837 18.230 19.000 0.112 0.000 0.822 100 A HN 0.301 nan 8.150 nan 0.000 0.443 101 A N -1.005 121.873 122.820 0.096 0.000 1.902 101 A HA -0.099 4.222 4.320 0.001 0.000 0.217 101 A C 2.300 179.925 177.584 0.068 0.000 1.181 101 A CA 2.341 54.423 52.037 0.074 0.000 0.623 101 A CB -1.308 17.737 19.000 0.075 0.000 0.818 101 A HN 0.438 nan 8.150 nan 0.000 0.443 102 T N -0.001 114.599 114.554 0.076 0.000 2.684 102 T HA -0.155 4.195 4.350 0.001 0.000 0.267 102 T C 2.000 176.747 174.700 0.078 0.000 1.036 102 T CA 2.175 64.320 62.100 0.074 0.000 1.148 102 T CB -0.763 68.153 68.868 0.079 0.000 0.863 102 T HN 0.685 nan 8.240 nan 0.000 0.436 103 V N -0.494 119.470 119.914 0.085 0.000 2.548 103 V HA -0.018 4.103 4.120 0.001 0.000 0.249 103 V C 2.221 178.359 176.094 0.072 0.000 1.055 103 V CA 1.367 63.720 62.300 0.088 0.000 1.065 103 V CB -0.905 30.977 31.823 0.099 0.000 0.681 103 V HN 0.391 nan 8.190 nan 0.000 0.462 104 M N -0.133 119.503 119.600 0.061 0.000 2.156 104 M HA -0.008 4.472 4.480 0.001 0.000 0.264 104 M C 2.592 178.918 176.300 0.043 0.000 1.067 104 M CA 1.754 57.082 55.300 0.047 0.000 1.131 104 M CB -0.322 32.301 32.600 0.039 0.000 1.368 104 M HN 0.225 nan 8.290 nan 0.000 0.416 105 R N 0.103 120.630 120.500 0.045 0.000 2.120 105 R HA -0.072 4.269 4.340 0.001 0.000 0.234 105 R C 2.045 178.371 176.300 0.044 0.000 1.123 105 R CA 1.380 57.505 56.100 0.040 0.000 0.975 105 R CB -0.421 29.904 30.300 0.041 0.000 0.866 105 R HN 0.342 nan 8.270 nan 0.000 0.446 106 A N -0.306 122.546 122.820 0.054 0.000 2.206 106 A HA 0.153 4.474 4.320 0.001 0.000 0.211 106 A C 1.446 179.061 177.584 0.053 0.000 1.158 106 A CA 1.186 53.258 52.037 0.058 0.000 0.761 106 A CB 0.180 19.225 19.000 0.076 0.000 0.801 106 A HN 0.477 nan 8.150 nan 0.000 0.473 107 G N -2.751 106.079 108.800 0.049 0.000 2.425 107 G HA2 0.260 4.220 3.960 0.001 0.000 0.177 107 G HA3 0.260 4.220 3.960 0.001 0.000 0.177 107 G C 0.354 175.281 174.900 0.044 0.000 0.999 107 G CA -0.003 45.123 45.100 0.044 0.000 0.723 107 G HN 1.278 nan 8.290 nan 0.000 0.491 108 A N 0.154 123.004 122.820 0.050 0.000 2.407 108 A HA 0.653 4.974 4.320 0.001 0.000 0.248 108 A C 0.921 178.524 177.584 0.032 0.000 1.082 108 A CA 0.853 52.919 52.037 0.047 0.000 0.785 108 A CB 0.198 19.232 19.000 0.057 0.000 1.020 108 A HN 0.400 nan 8.150 nan 0.000 0.489 109 N N -0.206 118.508 118.700 0.023 0.000 2.356 109 N HA 0.259 5.000 4.740 0.001 0.000 0.178 109 N C -0.056 175.459 175.510 0.008 0.000 1.075 109 N CA 0.388 53.444 53.050 0.010 0.000 0.889 109 N CB 0.330 38.817 38.487 -0.001 0.000 0.999 109 N HN 0.737 nan 8.380 nan 0.000 0.464 110 M N 0.932 120.541 119.600 0.015 0.000 2.414 110 M HA 0.293 4.774 4.480 0.001 0.000 0.287 110 M C -2.017 174.295 176.300 0.020 0.000 1.181 110 M CA -0.862 54.445 55.300 0.010 0.000 0.933 110 M CB 1.860 34.461 32.600 0.003 0.000 1.732 110 M HN -0.159 nan 8.290 nan 0.000 0.486 111 V N 1.053 120.974 119.914 0.011 0.000 2.667 111 V HA 0.741 4.862 4.120 0.001 0.000 0.308 111 V C -1.126 174.959 176.094 -0.015 0.000 1.048 111 V CA -0.643 61.663 62.300 0.008 0.000 0.928 111 V CB 1.785 33.610 31.823 0.004 0.000 1.004 111 V HN 0.969 nan 8.190 nan 0.000 0.444 112 K N 4.855 125.250 120.400 -0.009 0.000 2.274 112 K HA 0.776 5.097 4.320 0.001 0.000 0.262 112 K C -0.828 175.720 176.600 -0.087 0.000 0.961 112 K CA -0.786 55.494 56.287 -0.011 0.000 0.833 112 K CB 1.545 34.077 32.500 0.055 0.000 1.102 112 K HN 0.978 nan 8.250 nan 0.000 0.436 113 I N 0.068 120.531 120.570 -0.177 0.000 2.647 113 I HA 0.470 4.641 4.170 0.001 0.000 0.295 113 I C -0.961 175.043 176.117 -0.189 0.000 1.078 113 I CA -0.954 60.077 61.300 -0.449 0.000 1.048 113 I CB 2.243 39.710 38.000 -0.889 0.000 1.239 113 I HN 0.558 nan 8.210 nan 0.000 0.421 114 E N 3.749 123.917 120.200 -0.053 0.000 2.227 114 E HA 0.685 5.036 4.350 0.001 0.000 0.282 114 E C 0.037 176.752 176.600 0.192 0.000 1.015 114 E CA -0.474 55.974 56.400 0.079 0.000 0.823 114 E CB 1.723 31.461 29.700 0.065 0.000 1.081 114 E HN 1.052 nan 8.360 nan 0.000 0.396 115 G N 1.213 110.083 108.800 0.117 0.000 2.351 115 G HA2 0.237 4.198 3.960 0.001 0.000 0.353 115 G HA3 0.237 4.198 3.960 0.001 0.000 0.353 115 G C -0.206 174.688 174.900 -0.009 0.000 1.358 115 G CA -0.590 44.611 45.100 0.169 0.000 0.995 115 G HN 0.634 nan 8.290 nan 0.000 0.611 116 G N -1.073 107.762 108.800 0.057 0.000 3.227 116 G HA2 0.516 4.476 3.960 0.001 0.000 0.171 116 G HA3 0.516 4.476 3.960 0.001 0.000 0.171 116 G C 0.966 175.839 174.900 -0.046 0.000 1.463 116 G CA 0.967 46.092 45.100 0.041 0.000 1.016 116 G HN 0.980 nan 8.290 nan 0.000 0.594 117 E N -0.064 120.173 120.200 0.062 0.000 2.160 117 E HA -0.141 4.209 4.350 0.001 0.000 0.195 117 E C 2.074 178.715 176.600 0.069 0.000 0.991 117 E CA 1.801 58.232 56.400 0.053 0.000 0.810 117 E CB -0.207 29.546 29.700 0.089 0.000 0.742 117 E HN 0.624 nan 8.360 nan 0.000 0.466 118 W N 0.254 121.579 121.300 0.043 0.000 2.421 118 W HA -0.123 4.537 4.660 0.001 0.000 0.270 118 W C 0.883 177.431 176.519 0.048 0.000 1.233 118 W CA 0.340 57.708 57.345 0.038 0.000 1.226 118 W CB -0.591 28.888 29.460 0.031 0.000 1.121 118 W HN 0.072 nan 8.180 nan 0.000 0.579 119 L N 0.909 121.758 121.223 -0.624 0.000 2.554 119 L HA -0.084 4.257 4.340 0.001 0.000 0.226 119 L C 2.539 179.264 176.870 -0.241 0.000 1.137 119 L CA -0.151 54.321 54.840 -0.614 0.000 0.863 119 L CB -0.398 41.212 42.059 -0.748 0.000 0.985 119 L HN -0.231 nan 8.230 nan 0.000 0.451 120 V N 0.512 120.350 119.914 -0.127 0.000 2.252 120 V HA -0.381 3.740 4.120 0.001 0.000 0.249 120 V C 2.533 178.612 176.094 -0.025 0.000 1.056 120 V CA 2.416 64.682 62.300 -0.057 0.000 1.022 120 V CB -0.378 31.437 31.823 -0.014 0.000 0.641 120 V HN 0.580 nan 8.190 nan 0.000 0.445 121 E N -0.455 119.747 120.200 0.003 0.000 2.077 121 E HA -0.230 4.121 4.350 0.001 0.000 0.193 121 E C 2.190 178.817 176.600 0.045 0.000 0.989 121 E CA 1.880 58.301 56.400 0.035 0.000 0.800 121 E CB -0.151 29.582 29.700 0.055 0.000 0.746 121 E HN 0.652 nan 8.360 nan 0.000 0.452 122 T N 0.507 115.067 114.554 0.010 0.000 2.746 122 T HA -0.126 4.224 4.350 0.001 0.000 0.267 122 T C 1.938 176.665 174.700 0.045 0.000 1.039 122 T CA 1.353 63.468 62.100 0.024 0.000 1.142 122 T CB -0.193 68.648 68.868 -0.044 0.000 0.866 122 T HN 0.038 nan 8.240 nan 0.000 0.444 123 V N 1.492 121.393 119.914 -0.022 0.000 2.295 123 V HA -0.237 3.884 4.120 0.001 0.000 0.246 123 V C 2.639 178.744 176.094 0.017 0.000 1.049 123 V CA 1.706 63.994 62.300 -0.020 0.000 1.024 123 V CB -0.731 31.058 31.823 -0.057 0.000 0.648 123 V HN 0.497 nan 8.190 nan 0.000 0.447 124 Q N -0.876 118.937 119.800 0.022 0.000 2.061 124 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 124 Q C 2.293 178.319 176.000 0.043 0.000 0.984 124 Q CA 1.999 57.818 55.803 0.026 0.000 0.846 124 Q CB -0.220 28.535 28.738 0.029 0.000 0.902 124 Q HN 0.577 nan 8.270 nan 0.000 0.421 125 M N -0.139 119.521 119.600 0.099 0.000 2.156 125 M HA -0.122 4.358 4.480 0.001 0.000 0.264 125 M C 2.121 178.469 176.300 0.079 0.000 1.067 125 M CA 1.072 56.450 55.300 0.129 0.000 1.131 125 M CB -0.121 32.682 32.600 0.339 0.000 1.368 125 M HN 0.214 nan 8.290 nan 0.000 0.416 126 L N 0.007 121.340 121.223 0.183 0.000 2.012 126 L HA -0.233 4.108 4.340 0.001 0.000 0.210 126 L C 2.814 179.686 176.870 0.003 0.000 1.073 126 L CA 1.980 56.888 54.840 0.113 0.000 0.748 126 L CB -1.072 41.068 42.059 0.135 0.000 0.891 126 L HN 0.472 nan 8.230 nan 0.000 0.431 127 T N -3.411 111.146 114.554 0.005 0.000 2.746 127 T HA -0.264 4.086 4.350 0.001 0.000 0.267 127 T C 1.659 176.338 174.700 -0.035 0.000 1.039 127 T CA 1.367 63.458 62.100 -0.015 0.000 1.142 127 T CB -0.364 68.497 68.868 -0.011 0.000 0.866 127 T HN 0.360 nan 8.240 nan 0.000 0.444 128 E N 1.358 121.533 120.200 -0.042 0.000 2.118 128 E HA -0.137 4.214 4.350 0.001 0.000 0.195 128 E C 1.866 178.408 176.600 -0.096 0.000 0.992 128 E CA 0.823 57.186 56.400 -0.061 0.000 0.804 128 E CB -0.019 29.646 29.700 -0.058 0.000 0.741 128 E HN 0.494 nan 8.360 nan 0.000 0.458 129 R N -0.829 119.584 120.500 -0.145 0.000 2.449 129 R HA 0.271 4.612 4.340 0.001 0.000 0.262 129 R C 0.321 176.556 176.300 -0.108 0.000 1.006 129 R CA 0.508 56.500 56.100 -0.180 0.000 1.104 129 R CB 0.626 30.708 30.300 -0.362 0.000 1.206 129 R HN 0.211 nan 8.270 nan 0.000 0.538 130 A N -0.699 122.080 122.820 -0.069 0.000 3.028 130 A HA -0.139 4.182 4.320 0.001 0.000 0.248 130 A C 0.066 177.634 177.584 -0.027 0.000 1.316 130 A CA 0.546 52.557 52.037 -0.043 0.000 1.003 130 A CB -1.848 17.128 19.000 -0.040 0.000 1.148 130 A HN 0.109 nan 8.150 nan 0.000 0.828 131 V N 1.396 121.298 119.914 -0.021 0.000 2.313 131 V HA 0.451 4.572 4.120 0.001 0.000 0.278 131 V C -2.211 173.881 176.094 -0.004 0.000 1.017 131 V CA -1.447 60.852 62.300 -0.001 0.000 0.823 131 V CB 1.378 33.215 31.823 0.023 0.000 1.010 131 V HN 0.321 nan 8.190 nan 0.000 0.443 132 P HA 0.235 nan 4.420 nan 0.000 0.271 132 P C -0.744 176.550 177.300 -0.010 0.000 1.216 132 P CA -0.007 63.087 63.100 -0.011 0.000 0.776 132 P CB 0.894 32.584 31.700 -0.015 0.000 0.881 133 V N 3.401 123.305 119.914 -0.016 0.000 2.487 133 V HA 0.265 4.386 4.120 0.001 0.000 0.298 133 V C -0.119 175.962 176.094 -0.022 0.000 1.028 133 V CA -0.530 61.755 62.300 -0.025 0.000 0.860 133 V CB 2.005 33.807 31.823 -0.036 0.000 0.991 133 V HN 0.682 nan 8.190 nan 0.000 0.427 134 C N 5.025 124.313 119.300 -0.020 0.000 2.273 134 C HA 0.781 5.241 4.460 0.001 0.000 0.328 134 C C 1.127 176.110 174.990 -0.011 0.000 1.275 134 C CA -0.259 58.754 59.018 -0.008 0.000 1.704 134 C CB -0.511 27.231 27.740 0.004 0.000 2.326 134 C HN 1.088 nan 8.230 nan 0.000 0.517 135 G N 3.426 112.224 108.800 -0.004 0.000 2.634 135 G HA2 0.391 4.351 3.960 0.001 0.000 0.255 135 G HA3 0.391 4.351 3.960 0.001 0.000 0.255 135 G C -1.015 173.941 174.900 0.093 0.000 1.205 135 G CA -0.001 45.107 45.100 0.014 0.000 0.884 135 G HN 0.991 nan 8.290 nan 0.000 0.549 136 H N -0.343 118.721 119.070 -0.009 0.000 3.149 136 H HA 0.464 5.020 4.556 0.001 0.000 0.334 136 H C -1.061 174.298 175.328 0.051 0.000 1.000 136 H CA -0.743 55.320 56.048 0.025 0.000 1.415 136 H CB 0.958 30.744 29.762 0.040 0.000 1.819 136 H HN 0.350 nan 8.280 nan 0.000 0.486 137 L N 4.101 125.525 121.223 0.335 0.000 2.283 137 L HA 0.669 5.009 4.340 0.001 0.000 0.259 137 L C 0.831 177.823 176.870 0.202 0.000 1.027 137 L CA -0.006 54.957 54.840 0.206 0.000 0.828 137 L CB 2.069 44.197 42.059 0.115 0.000 1.380 137 L HN 0.984 nan 8.230 nan 0.000 0.425 138 G N 0.428 109.297 108.800 0.115 0.000 2.578 138 G HA2 -0.228 3.732 3.960 0.001 0.000 0.232 138 G HA3 -0.228 3.732 3.960 0.001 0.000 0.232 138 G C -0.739 174.152 174.900 -0.015 0.000 1.176 138 G CA -0.319 44.799 45.100 0.029 0.000 0.968 138 G HN 0.553 nan 8.290 nan 0.000 0.583 139 L N 2.987 124.180 121.223 -0.050 0.000 2.536 139 L HA 0.470 4.810 4.340 0.001 0.000 0.282 139 L C 1.040 178.017 176.870 0.179 0.000 1.147 139 L CA 0.475 55.291 54.840 -0.039 0.000 0.936 139 L CB -0.261 41.773 42.059 -0.041 0.000 1.279 139 L HN 0.811 nan 8.230 nan 0.000 0.461 140 T N 1.679 116.397 114.554 0.273 0.000 2.811 140 T HA 0.314 4.664 4.350 0.001 0.000 0.309 140 T C -1.847 172.972 174.700 0.198 0.000 1.005 140 T CA -1.903 60.223 62.100 0.042 0.000 0.955 140 T CB 1.150 70.020 68.868 0.002 0.000 0.970 140 T HN 0.339 nan 8.240 nan 0.000 0.496 141 P HA -0.098 nan 4.420 nan 0.000 0.221 141 P C 1.555 178.940 177.300 0.142 0.000 1.145 141 P CA 0.882 64.154 63.100 0.286 0.000 0.795 141 P CB 0.084 31.987 31.700 0.338 0.000 0.775 142 Q N -1.083 118.768 119.800 0.085 0.000 2.226 142 Q HA -0.068 4.272 4.340 0.001 0.000 0.204 142 Q C 1.396 177.327 176.000 -0.115 0.000 0.975 142 Q CA 1.195 57.012 55.803 0.023 0.000 0.866 142 Q CB -0.436 28.402 28.738 0.166 0.000 0.915 142 Q HN 0.195 nan 8.270 nan 0.000 0.440 143 S N -0.034 115.566 115.700 -0.166 0.000 2.660 143 S HA 0.028 4.498 4.470 0.001 0.000 0.227 143 S C 1.448 175.676 174.600 -0.620 0.000 0.948 143 S CA -0.165 57.751 58.200 -0.472 0.000 0.948 143 S CB 0.420 63.161 63.200 -0.765 0.000 0.779 143 S HN 0.252 nan 8.310 nan 0.000 0.487 144 V N 3.033 122.759 119.914 -0.313 0.000 2.380 144 V HA -0.250 3.870 4.120 0.001 0.000 0.251 144 V C 1.766 177.681 176.094 -0.298 0.000 1.063 144 V CA 1.945 64.061 62.300 -0.306 0.000 1.055 144 V CB -0.423 31.112 31.823 -0.480 0.000 0.657 144 V HN 0.566 nan 8.190 nan 0.000 0.455 145 N N -0.018 118.505 118.700 -0.295 0.000 2.244 145 N HA -0.071 4.670 4.740 0.001 0.000 0.183 145 N C 1.786 177.167 175.510 -0.216 0.000 1.016 145 N CA 1.717 54.631 53.050 -0.226 0.000 0.866 145 N CB -0.140 38.221 38.487 -0.211 0.000 0.980 145 N HN 0.432 nan 8.380 nan 0.000 0.430 146 I N 0.738 121.116 120.570 -0.321 0.000 2.202 146 I HA -0.184 3.986 4.170 0.001 0.000 0.242 146 I C 1.719 177.726 176.117 -0.184 0.000 1.091 146 I CA 1.114 62.230 61.300 -0.307 0.000 1.368 146 I CB -0.905 36.816 38.000 -0.465 0.000 1.058 146 I HN -0.049 nan 8.210 nan 0.000 0.410 147 F N 1.133 121.022 119.950 -0.102 0.000 2.407 147 F HA 0.127 4.654 4.527 0.001 0.000 0.299 147 F C 2.023 177.760 175.800 -0.105 0.000 1.097 147 F CA 0.696 58.638 58.000 -0.097 0.000 1.422 147 F CB -1.243 37.690 39.000 -0.111 0.000 1.067 147 F HN 0.300 nan 8.300 nan 0.000 0.539 148 G N -0.286 108.530 108.800 0.027 0.000 2.147 148 G HA2 0.149 4.110 3.960 0.001 0.000 0.244 148 G HA3 0.149 4.110 3.960 0.001 0.000 0.244 148 G C 0.522 175.396 174.900 -0.045 0.000 1.005 148 G CA 0.168 45.255 45.100 -0.022 0.000 0.713 148 G HN 1.112 nan 8.290 nan 0.000 0.515 149 G N -2.160 106.579 108.800 -0.101 0.000 2.369 149 G HA2 0.420 4.381 3.960 0.001 0.000 0.295 149 G HA3 0.420 4.381 3.960 0.001 0.000 0.295 149 G C -0.727 174.012 174.900 -0.269 0.000 1.298 149 G CA -0.350 44.632 45.100 -0.197 0.000 0.940 149 G HN 0.855 nan 8.290 nan 0.000 0.536 150 Y N 1.761 122.108 120.300 0.078 0.000 2.636 150 Y HA 0.499 5.049 4.550 0.001 0.000 0.341 150 Y C 1.018 176.908 175.900 -0.016 0.000 1.169 150 Y CA 0.015 58.154 58.100 0.065 0.000 1.498 150 Y CB 0.534 39.046 38.460 0.086 0.000 1.362 150 Y HN 0.188 nan 8.280 nan 0.000 0.494 151 K N 1.282 121.666 120.400 -0.026 0.000 2.259 151 K HA 0.520 4.841 4.320 0.001 0.000 0.249 151 K C -0.720 175.723 176.600 -0.262 0.000 0.942 151 K CA -1.139 55.071 56.287 -0.129 0.000 0.816 151 K CB 2.419 34.842 32.500 -0.127 0.000 1.155 151 K HN 0.123 nan 8.250 nan 0.000 0.428 152 V N 3.705 123.430 119.914 -0.315 0.000 2.617 152 V HA -0.062 4.059 4.120 0.001 0.000 0.304 152 V C 0.261 176.169 176.094 -0.309 0.000 1.040 152 V CA 0.274 62.333 62.300 -0.402 0.000 1.149 152 V CB 0.534 32.049 31.823 -0.513 0.000 0.914 152 V HN 0.624 nan 8.190 nan 0.000 0.487 153 Q N 2.424 122.048 119.800 -0.293 0.000 2.241 153 Q HA 0.573 4.913 4.340 0.001 0.000 0.262 153 Q C 1.129 177.042 176.000 -0.145 0.000 1.014 153 Q CA 0.129 55.779 55.803 -0.255 0.000 0.885 153 Q CB 1.575 30.119 28.738 -0.324 0.000 1.311 153 Q HN 1.039 nan 8.270 nan 0.000 0.461 154 G N 0.810 109.551 108.800 -0.098 0.000 2.176 154 G HA2 -0.280 3.680 3.960 0.001 0.000 0.253 154 G HA3 -0.280 3.680 3.960 0.001 0.000 0.253 154 G C 0.082 174.963 174.900 -0.031 0.000 0.979 154 G CA 0.138 45.209 45.100 -0.048 0.000 0.641 154 G HN 0.415 nan 8.290 nan 0.000 0.530 155 R N 0.506 120.981 120.500 -0.041 0.000 2.543 155 R HA 0.486 4.827 4.340 0.001 0.000 0.277 155 R C 1.053 177.348 176.300 -0.008 0.000 1.074 155 R CA 0.834 56.923 56.100 -0.018 0.000 1.076 155 R CB 0.528 30.816 30.300 -0.021 0.000 0.993 155 R HN 1.573 nan 8.270 nan 0.000 0.459 156 G N 2.229 111.031 108.800 0.004 0.000 2.755 156 G HA2 -0.220 3.741 3.960 0.001 0.000 0.686 156 G HA3 -0.220 3.741 3.960 0.001 0.000 0.686 156 G C -0.187 174.718 174.900 0.008 0.000 1.427 156 G CA -0.407 44.697 45.100 0.006 0.000 0.873 156 G HN 0.647 nan 8.290 nan 0.000 0.580 157 D N -0.112 120.294 120.400 0.010 0.000 2.144 157 D HA -0.052 4.588 4.640 0.001 0.000 0.199 157 D C 2.072 178.380 176.300 0.012 0.000 0.984 157 D CA 1.508 55.515 54.000 0.012 0.000 0.834 157 D CB 0.015 40.822 40.800 0.011 0.000 0.955 157 D HN 0.643 nan 8.370 nan 0.000 0.465 158 E N 0.188 120.395 120.200 0.012 0.000 2.046 158 E HA -0.097 4.254 4.350 0.001 0.000 0.190 158 E C 1.980 178.591 176.600 0.018 0.000 0.982 158 E CA 0.798 57.207 56.400 0.015 0.000 0.800 158 E CB 0.066 29.775 29.700 0.015 0.000 0.756 158 E HN 0.144 nan 8.360 nan 0.000 0.449 159 A N 0.851 123.679 122.820 0.013 0.000 1.902 159 A HA -0.094 4.227 4.320 0.001 0.000 0.217 159 A C 2.396 179.987 177.584 0.012 0.000 1.181 159 A CA 1.762 53.807 52.037 0.012 0.000 0.623 159 A CB -1.141 17.857 19.000 -0.002 0.000 0.818 159 A HN 0.435 nan 8.150 nan 0.000 0.443 160 G N -0.268 108.537 108.800 0.009 0.000 2.418 160 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 160 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 160 G C 1.146 176.056 174.900 0.017 0.000 1.158 160 G CA 1.250 46.357 45.100 0.011 0.000 0.771 160 G HN 0.446 nan 8.290 nan 0.000 0.545 161 D N -0.310 120.101 120.400 0.018 0.000 2.178 161 D HA -0.057 4.584 4.640 0.001 0.000 0.202 161 D C 2.463 178.778 176.300 0.026 0.000 0.974 161 D CA 0.953 54.965 54.000 0.020 0.000 0.841 161 D CB -0.144 40.668 40.800 0.019 0.000 0.953 161 D HN 0.319 nan 8.370 nan 0.000 0.478 162 Q N 0.269 120.086 119.800 0.030 0.000 2.079 162 Q HA 0.004 4.344 4.340 0.001 0.000 0.200 162 Q C 2.131 178.157 176.000 0.043 0.000 0.974 162 Q CA 0.936 56.763 55.803 0.040 0.000 0.840 162 Q CB -0.267 28.500 28.738 0.048 0.000 0.898 162 Q HN 0.276 nan 8.270 nan 0.000 0.430 163 L N -0.279 120.967 121.223 0.037 0.000 2.093 163 L HA -0.136 4.205 4.340 0.001 0.000 0.208 163 L C 2.188 179.077 176.870 0.032 0.000 1.085 163 L CA 0.669 55.532 54.840 0.039 0.000 0.755 163 L CB -0.534 41.543 42.059 0.029 0.000 0.904 163 L HN 0.322 nan 8.230 nan 0.000 0.435 164 L N -0.791 120.447 121.223 0.025 0.000 2.046 164 L HA -0.150 4.190 4.340 0.001 0.000 0.208 164 L C 2.478 179.361 176.870 0.022 0.000 1.077 164 L CA 1.819 56.672 54.840 0.021 0.000 0.747 164 L CB -0.514 41.556 42.059 0.018 0.000 0.896 164 L HN 0.055 nan 8.230 nan 0.000 0.432 165 S N -0.381 115.334 115.700 0.025 0.000 2.387 165 S HA -0.125 4.345 4.470 0.001 0.000 0.226 165 S C 1.552 176.168 174.600 0.027 0.000 1.026 165 S CA 1.059 59.274 58.200 0.025 0.000 0.972 165 S CB -0.410 62.807 63.200 0.028 0.000 0.814 165 S HN 0.516 nan 8.310 nan 0.000 0.477 166 D N 1.942 122.362 120.400 0.033 0.000 2.117 166 D HA 0.003 4.644 4.640 0.001 0.000 0.197 166 D C 2.123 178.435 176.300 0.020 0.000 0.987 166 D CA 1.210 55.229 54.000 0.033 0.000 0.829 166 D CB -0.440 40.390 40.800 0.049 0.000 0.961 166 D HN 0.366 nan 8.370 nan 0.000 0.460 167 A N 0.433 123.267 122.820 0.023 0.000 1.902 167 A HA -0.117 4.203 4.320 0.001 0.000 0.217 167 A C 2.369 179.959 177.584 0.011 0.000 1.181 167 A CA 0.945 52.992 52.037 0.017 0.000 0.623 167 A CB -0.771 18.240 19.000 0.019 0.000 0.818 167 A HN 0.214 nan 8.150 nan 0.000 0.443 168 L N -0.858 120.372 121.223 0.013 0.000 2.093 168 L HA -0.145 4.196 4.340 0.001 0.000 0.208 168 L C 3.047 179.921 176.870 0.007 0.000 1.085 168 L CA 0.933 55.779 54.840 0.010 0.000 0.755 168 L CB -0.419 41.647 42.059 0.012 0.000 0.904 168 L HN 0.429 nan 8.230 nan 0.000 0.435 169 A N -0.010 122.814 122.820 0.007 0.000 1.930 169 A HA -0.134 4.186 4.320 0.001 0.000 0.217 169 A C 2.232 179.811 177.584 -0.008 0.000 1.175 169 A CA 1.297 53.336 52.037 0.003 0.000 0.627 169 A CB -0.594 18.410 19.000 0.008 0.000 0.815 169 A HN 0.350 nan 8.150 nan 0.000 0.443 170 L N -0.821 120.394 121.223 -0.014 0.000 2.056 170 L HA -0.180 4.160 4.340 0.001 0.000 0.207 170 L C 2.641 179.501 176.870 -0.017 0.000 1.078 170 L CA 1.726 56.550 54.840 -0.027 0.000 0.749 170 L CB -0.503 41.537 42.059 -0.030 0.000 0.901 170 L HN 0.616 nan 8.230 nan 0.000 0.433 171 E N 0.738 120.934 120.200 -0.007 0.000 2.038 171 E HA -0.275 4.075 4.350 0.001 0.000 0.195 171 E C 2.208 178.805 176.600 -0.004 0.000 1.000 171 E CA 1.420 57.818 56.400 -0.004 0.000 0.803 171 E CB -0.048 29.654 29.700 0.002 0.000 0.750 171 E HN 0.435 nan 8.360 nan 0.000 0.448 172 A N 0.959 123.778 122.820 -0.002 0.000 1.972 172 A HA -0.059 4.261 4.320 0.001 0.000 0.219 172 A C 2.313 179.895 177.584 -0.003 0.000 1.169 172 A CA 1.663 53.699 52.037 -0.001 0.000 0.635 172 A CB -0.611 18.390 19.000 0.002 0.000 0.810 172 A HN 0.425 nan 8.150 nan 0.000 0.446 173 A N -2.113 120.702 122.820 -0.007 0.000 2.119 173 A HA 0.378 4.698 4.320 0.001 0.000 0.217 173 A C 1.801 179.380 177.584 -0.009 0.000 1.153 173 A CA 1.521 53.553 52.037 -0.008 0.000 0.692 173 A CB -0.613 18.377 19.000 -0.018 0.000 0.799 173 A HN 1.801 nan 8.150 nan 0.000 0.458 174 G N -2.618 106.176 108.800 -0.011 0.000 2.205 174 G HA2 0.209 4.170 3.960 0.001 0.000 0.180 174 G HA3 0.209 4.170 3.960 0.001 0.000 0.180 174 G C 0.368 175.259 174.900 -0.015 0.000 1.004 174 G CA 0.007 45.100 45.100 -0.012 0.000 0.670 174 G HN 1.480 nan 8.290 nan 0.000 0.496 175 A N 0.189 122.998 122.820 -0.018 0.000 2.566 175 A HA 0.507 4.828 4.320 0.001 0.000 0.245 175 A C 1.146 178.723 177.584 -0.011 0.000 1.056 175 A CA 1.384 53.410 52.037 -0.018 0.000 0.757 175 A CB 0.188 19.175 19.000 -0.021 0.000 0.979 175 A HN 0.540 nan 8.150 nan 0.000 0.508 176 Q N 1.148 120.940 119.800 -0.012 0.000 2.384 176 Q HA 0.368 4.709 4.340 0.001 0.000 0.207 176 Q C -0.311 175.688 176.000 -0.002 0.000 0.904 176 Q CA 0.479 56.275 55.803 -0.011 0.000 0.933 176 Q CB 0.244 28.970 28.738 -0.021 0.000 1.077 176 Q HN 0.763 nan 8.270 nan 0.000 0.522 177 L N -0.016 121.210 121.223 0.006 0.000 2.403 177 L HA 0.565 4.905 4.340 0.001 0.000 0.253 177 L C -1.676 175.204 176.870 0.018 0.000 1.045 177 L CA -1.211 53.644 54.840 0.025 0.000 0.845 177 L CB 2.170 44.249 42.059 0.034 0.000 1.447 177 L HN -0.087 nan 8.230 nan 0.000 0.411 178 L N 0.954 122.191 121.223 0.023 0.000 2.464 178 L HA 0.628 4.969 4.340 0.001 0.000 0.266 178 L C -1.302 175.557 176.870 -0.017 0.000 0.965 178 L CA -0.297 54.548 54.840 0.008 0.000 0.833 178 L CB 2.121 44.187 42.059 0.012 0.000 1.296 178 L HN 0.211 nan 8.230 nan 0.000 0.405 179 V N 5.852 125.729 119.914 -0.062 0.000 2.465 179 V HA 0.460 4.581 4.120 0.001 0.000 0.279 179 V C -0.084 175.936 176.094 -0.124 0.000 1.045 179 V CA -0.409 61.792 62.300 -0.165 0.000 0.938 179 V CB 1.504 33.099 31.823 -0.380 0.000 0.986 179 V HN 0.630 nan 8.190 nan 0.000 0.467 180 L N 4.544 125.706 121.223 -0.101 0.000 2.349 180 L HA 0.594 4.935 4.340 0.001 0.000 0.278 180 L C -0.315 176.515 176.870 -0.066 0.000 0.996 180 L CA -0.293 54.524 54.840 -0.038 0.000 0.825 180 L CB 1.913 43.952 42.059 -0.032 0.000 1.243 180 L HN 0.732 nan 8.230 nan 0.000 0.412 181 E N 3.091 123.286 120.200 -0.008 0.000 2.199 181 E HA 0.274 4.625 4.350 0.001 0.000 0.265 181 E C -0.627 175.938 176.600 -0.058 0.000 0.882 181 E CA -0.509 55.863 56.400 -0.046 0.000 0.759 181 E CB 1.421 31.178 29.700 0.096 0.000 1.148 181 E HN 0.775 nan 8.360 nan 0.000 0.412 182 C N 3.499 122.743 119.300 -0.093 0.000 3.690 182 C HA -0.113 4.348 4.460 0.001 0.000 0.295 182 C C 0.354 175.264 174.990 -0.133 0.000 1.283 182 C CA 0.579 59.544 59.018 -0.089 0.000 2.212 182 C CB -3.423 24.210 27.740 -0.179 0.000 1.407 182 C HN 0.497 nan 8.230 nan 0.000 0.595 183 V N -2.802 117.094 119.914 -0.030 0.000 3.046 183 V HA 0.918 5.038 4.120 0.001 0.000 0.316 183 V C -2.496 173.613 176.094 0.025 0.000 1.104 183 V CA -2.738 59.539 62.300 -0.037 0.000 1.006 183 V CB 1.600 33.406 31.823 -0.029 0.000 1.058 183 V HN 0.038 nan 8.190 nan 0.000 0.440 184 P HA 0.161 nan 4.420 nan 0.000 0.266 184 P C 1.063 178.358 177.300 -0.008 0.000 1.195 184 P CA 0.105 63.218 63.100 0.022 0.000 0.768 184 P CB 0.744 32.472 31.700 0.047 0.000 0.838 185 V N 2.677 122.544 119.914 -0.077 0.000 2.392 185 V HA -0.265 3.856 4.120 0.001 0.000 0.249 185 V C 1.916 178.016 176.094 0.010 0.000 1.059 185 V CA 2.002 64.266 62.300 -0.061 0.000 1.051 185 V CB -1.117 30.639 31.823 -0.112 0.000 0.658 185 V HN 0.564 nan 8.190 nan 0.000 0.455 186 E N -0.040 120.195 120.200 0.059 0.000 2.110 186 E HA -0.194 4.156 4.350 0.001 0.000 0.193 186 E C 1.901 178.520 176.600 0.032 0.000 0.988 186 E CA 0.999 57.436 56.400 0.060 0.000 0.804 186 E CB -0.394 29.357 29.700 0.084 0.000 0.745 186 E HN 0.486 nan 8.360 nan 0.000 0.458 187 L N 0.219 121.457 121.223 0.025 0.000 2.072 187 L HA 0.054 4.394 4.340 0.001 0.000 0.205 187 L C 2.031 178.904 176.870 0.005 0.000 1.079 187 L CA 1.779 56.628 54.840 0.014 0.000 0.752 187 L CB -0.757 41.308 42.059 0.010 0.000 0.906 187 L HN 0.098 nan 8.230 nan 0.000 0.436 188 A N -0.414 122.404 122.820 -0.003 0.000 1.940 188 A HA -0.284 4.037 4.320 0.001 0.000 0.219 188 A C 2.449 180.025 177.584 -0.012 0.000 1.176 188 A CA 2.068 54.096 52.037 -0.014 0.000 0.631 188 A CB -0.629 18.352 19.000 -0.031 0.000 0.814 188 A HN 0.524 nan 8.150 nan 0.000 0.446 189 K N -0.450 119.947 120.400 -0.005 0.000 2.025 189 K HA -0.144 4.177 4.320 0.001 0.000 0.207 189 K C 2.272 178.873 176.600 0.002 0.000 1.049 189 K CA 1.371 57.657 56.287 -0.002 0.000 0.933 189 K CB -0.185 32.319 32.500 0.006 0.000 0.714 189 K HN 0.439 nan 8.250 nan 0.000 0.438 190 R N 0.368 120.872 120.500 0.007 0.000 2.091 190 R HA -0.085 4.255 4.340 0.001 0.000 0.238 190 R C 2.366 178.671 176.300 0.007 0.000 1.136 190 R CA 1.754 57.859 56.100 0.009 0.000 0.959 190 R CB -0.334 29.973 30.300 0.012 0.000 0.856 190 R HN 0.277 nan 8.270 nan 0.000 0.437 191 I N -0.072 120.502 120.570 0.006 0.000 2.252 191 I HA -0.227 3.944 4.170 0.001 0.000 0.245 191 I C 2.011 178.131 176.117 0.005 0.000 1.102 191 I CA 1.264 62.568 61.300 0.006 0.000 1.385 191 I CB -0.366 37.638 38.000 0.005 0.000 1.064 191 I HN 0.175 nan 8.210 nan 0.000 0.414 192 T N 0.298 114.852 114.554 -0.001 0.000 2.746 192 T HA -0.184 4.167 4.350 0.001 0.000 0.267 192 T C 1.729 176.433 174.700 0.006 0.000 1.039 192 T CA 1.429 63.528 62.100 -0.001 0.000 1.142 192 T CB -0.243 68.617 68.868 -0.012 0.000 0.866 192 T HN 0.413 nan 8.240 nan 0.000 0.444 193 E N 0.918 121.121 120.200 0.006 0.000 2.106 193 E HA 0.005 4.356 4.350 0.001 0.000 0.192 193 E C 2.491 179.097 176.600 0.010 0.000 0.984 193 E CA 0.859 57.264 56.400 0.008 0.000 0.806 193 E CB -0.155 29.549 29.700 0.007 0.000 0.750 193 E HN 0.469 nan 8.360 nan 0.000 0.458 194 A N 0.727 123.553 122.820 0.010 0.000 1.968 194 A HA -0.031 4.290 4.320 0.001 0.000 0.217 194 A C 0.990 178.581 177.584 0.011 0.000 1.169 194 A CA 0.553 52.596 52.037 0.011 0.000 0.638 194 A CB -0.027 18.979 19.000 0.011 0.000 0.812 194 A HN 0.038 nan 8.150 nan 0.000 0.446 195 L N -1.361 119.870 121.223 0.013 0.000 2.334 195 L HA 0.533 4.874 4.340 0.001 0.000 0.277 195 L C 1.393 178.273 176.870 0.017 0.000 1.075 195 L CA 0.533 55.382 54.840 0.014 0.000 0.804 195 L CB 1.403 43.471 42.059 0.015 0.000 1.174 195 L HN 0.188 nan 8.230 nan 0.000 0.438 196 A N 4.202 127.032 122.820 0.016 0.000 1.975 196 A HA 0.148 4.468 4.320 0.001 0.000 0.215 196 A C 0.947 178.544 177.584 0.022 0.000 1.170 196 A CA 0.329 52.376 52.037 0.017 0.000 0.656 196 A CB -0.632 18.375 19.000 0.011 0.000 0.821 196 A HN 0.679 nan 8.150 nan 0.000 0.449 197 I N -1.858 118.725 120.570 0.021 0.000 2.882 197 I HA 0.357 4.528 4.170 0.001 0.000 0.286 197 I C -2.786 173.362 176.117 0.051 0.000 1.139 197 I CA -2.145 59.171 61.300 0.027 0.000 1.379 197 I CB 0.214 38.224 38.000 0.017 0.000 1.410 197 I HN -0.097 nan 8.210 nan 0.000 0.594 198 P HA 0.171 nan 4.420 nan 0.000 0.271 198 P C -0.874 176.491 177.300 0.108 0.000 1.216 198 P CA -0.182 63.006 63.100 0.146 0.000 0.776 198 P CB 1.003 32.870 31.700 0.279 0.000 0.881 199 V N 5.170 125.127 119.914 0.071 0.000 2.384 199 V HA 0.354 4.474 4.120 0.001 0.000 0.287 199 V C 0.315 176.386 176.094 -0.038 0.000 1.020 199 V CA -0.411 61.897 62.300 0.015 0.000 0.850 199 V CB 1.049 32.868 31.823 -0.007 0.000 0.987 199 V HN 0.397 nan 8.190 nan 0.000 0.436 200 I N 4.143 124.688 120.570 -0.042 0.000 2.336 200 I HA 0.602 4.773 4.170 0.001 0.000 0.292 200 I C 0.866 176.914 176.117 -0.115 0.000 0.991 200 I CA -0.097 61.141 61.300 -0.103 0.000 1.227 200 I CB 1.644 39.629 38.000 -0.025 0.000 1.366 200 I HN 0.706 nan 8.210 nan 0.000 0.466 201 G N 6.526 115.244 108.800 -0.137 0.000 2.389 201 G HA2 0.727 4.687 3.960 0.001 0.000 0.328 201 G HA3 0.727 4.687 3.960 0.001 0.000 0.328 201 G C -1.121 173.698 174.900 -0.135 0.000 1.133 201 G CA -0.481 44.541 45.100 -0.129 0.000 0.891 201 G HN 0.623 nan 8.290 nan 0.000 0.485 202 I N 0.777 121.241 120.570 -0.176 0.000 2.534 202 I HA 0.505 4.676 4.170 0.001 0.000 0.286 202 I C 0.722 176.591 176.117 -0.413 0.000 1.094 202 I CA 0.073 61.212 61.300 -0.268 0.000 1.055 202 I CB 1.301 39.132 38.000 -0.281 0.000 1.225 202 I HN 1.105 nan 8.210 nan 0.000 0.435 203 G N 4.904 113.483 108.800 -0.369 0.000 2.225 203 G HA2 -0.265 3.695 3.960 0.001 0.000 0.267 203 G HA3 -0.265 3.695 3.960 0.001 0.000 0.267 203 G C 0.495 175.426 174.900 0.051 0.000 1.024 203 G CA 0.515 45.557 45.100 -0.096 0.000 0.784 203 G HN 1.246 nan 8.290 nan 0.000 0.507 204 A N -0.730 122.054 122.820 -0.061 0.000 2.508 204 A HA 0.727 5.047 4.320 0.001 0.000 0.257 204 A C 1.912 179.445 177.584 -0.084 0.000 1.226 204 A CA 1.324 53.331 52.037 -0.049 0.000 0.947 204 A CB -0.025 18.932 19.000 -0.071 0.000 1.079 204 A HN 2.560 nan 8.150 nan 0.000 0.531 205 G N 1.083 109.810 108.800 -0.122 0.000 2.750 205 G HA2 -0.233 3.727 3.960 0.001 0.000 0.228 205 G HA3 -0.233 3.727 3.960 0.001 0.000 0.228 205 G C 0.104 174.913 174.900 -0.152 0.000 1.367 205 G CA 0.073 45.087 45.100 -0.143 0.000 0.871 205 G HN 1.118 nan 8.290 nan 0.000 0.560 206 N N -0.360 118.262 118.700 -0.130 0.000 2.276 206 N HA 0.144 4.884 4.740 0.001 0.000 0.212 206 N C 1.748 177.199 175.510 -0.099 0.000 1.127 206 N CA 1.508 54.480 53.050 -0.130 0.000 0.834 206 N CB 0.222 38.645 38.487 -0.105 0.000 1.014 206 N HN 1.493 nan 8.380 nan 0.000 0.491 207 V N -3.262 116.602 119.914 -0.084 0.000 3.608 207 V HA 0.175 4.296 4.120 0.001 0.000 0.269 207 V C 0.896 176.950 176.094 -0.067 0.000 1.245 207 V CA 0.524 62.788 62.300 -0.060 0.000 1.138 207 V CB -1.247 30.554 31.823 -0.037 0.000 0.841 207 V HN 0.324 nan 8.190 nan 0.000 0.451 208 T N -2.062 112.435 114.554 -0.095 0.000 2.816 208 T HA 0.224 4.575 4.350 0.001 0.000 0.282 208 T C 0.651 175.261 174.700 -0.149 0.000 0.993 208 T CA 0.204 62.239 62.100 -0.108 0.000 0.994 208 T CB 1.090 69.883 68.868 -0.125 0.000 1.025 208 T HN 0.305 nan 8.240 nan 0.000 0.529 209 D N 0.690 121.000 120.400 -0.150 0.000 2.224 209 D HA 0.150 4.790 4.640 0.001 0.000 0.205 209 D C 1.084 177.029 176.300 -0.591 0.000 0.965 209 D CA 1.064 54.960 54.000 -0.174 0.000 0.852 209 D CB -0.091 40.721 40.800 0.020 0.000 0.947 209 D HN 0.795 nan 8.370 nan 0.000 0.494 210 G N -0.722 107.626 108.800 -0.753 0.000 2.727 210 G HA2 0.482 4.442 3.960 0.001 0.000 0.289 210 G HA3 0.482 4.442 3.960 0.001 0.000 0.289 210 G C -1.356 173.247 174.900 -0.496 0.000 1.418 210 G CA -0.467 43.956 45.100 -1.128 0.000 0.818 210 G HN -0.232 nan 8.290 nan 0.000 0.486 211 Q N -0.786 118.810 119.800 -0.340 0.000 2.423 211 Q HA 0.645 4.986 4.340 0.001 0.000 0.278 211 Q C -1.307 174.713 176.000 0.033 0.000 1.097 211 Q CA -0.647 55.097 55.803 -0.098 0.000 0.809 211 Q CB 3.118 31.870 28.738 0.023 0.000 1.391 211 Q HN 0.624 nan 8.270 nan 0.000 0.428 212 I N 0.834 121.447 120.570 0.073 0.000 2.865 212 I HA 0.571 4.742 4.170 0.001 0.000 0.302 212 I C -1.714 174.462 176.117 0.097 0.000 1.140 212 I CA -0.815 60.544 61.300 0.098 0.000 1.021 212 I CB 1.907 39.922 38.000 0.024 0.000 1.233 212 I HN 0.474 nan 8.210 nan 0.000 0.427 213 L N 6.130 127.367 121.223 0.023 0.000 2.424 213 L HA 0.477 4.817 4.340 0.001 0.000 0.258 213 L C -0.955 175.875 176.870 -0.067 0.000 0.995 213 L CA -1.110 53.709 54.840 -0.033 0.000 0.821 213 L CB 2.321 44.236 42.059 -0.240 0.000 1.383 213 L HN 0.227 nan 8.230 nan 0.000 0.410 214 V N 3.051 122.978 119.914 0.021 0.000 2.529 214 V HA -0.076 4.045 4.120 0.001 0.000 0.292 214 V C 1.302 177.361 176.094 -0.059 0.000 1.028 214 V CA 0.104 62.444 62.300 0.068 0.000 1.074 214 V CB 1.152 33.074 31.823 0.166 0.000 0.958 214 V HN 0.911 nan 8.190 nan 0.000 0.481 215 M N 2.820 122.388 119.600 -0.053 0.000 2.267 215 M HA -0.151 4.330 4.480 0.001 0.000 0.263 215 M C 1.523 177.690 176.300 -0.222 0.000 1.063 215 M CA 1.994 57.186 55.300 -0.181 0.000 1.090 215 M CB -0.758 31.883 32.600 0.068 0.000 1.392 215 M HN 0.668 nan 8.290 nan 0.000 0.422 216 H N 1.114 120.149 119.070 -0.059 0.000 2.423 216 H HA -0.035 4.521 4.556 0.001 0.000 0.297 216 H C 1.559 176.832 175.328 -0.092 0.000 1.075 216 H CA 1.812 57.828 56.048 -0.054 0.000 1.342 216 H CB -0.303 29.450 29.762 -0.015 0.000 1.395 216 H HN 0.505 nan 8.280 nan 0.000 0.530 217 D N 0.120 120.501 120.400 -0.032 0.000 2.123 217 D HA -0.035 4.606 4.640 0.001 0.000 0.200 217 D C 2.265 178.423 176.300 -0.236 0.000 0.976 217 D CA 1.139 55.071 54.000 -0.113 0.000 0.831 217 D CB -0.316 40.420 40.800 -0.106 0.000 0.974 217 D HN 0.402 nan 8.370 nan 0.000 0.469 218 A N 0.212 122.766 122.820 -0.442 0.000 1.930 218 A HA -0.081 4.240 4.320 0.001 0.000 0.217 218 A C 1.397 178.621 177.584 -0.600 0.000 1.175 218 A CA 0.856 52.456 52.037 -0.728 0.000 0.627 218 A CB -0.601 17.505 19.000 -1.490 0.000 0.815 218 A HN 0.219 nan 8.150 nan 0.000 0.443 219 F N -0.750 119.181 119.950 -0.032 0.000 2.850 219 F HA 0.433 4.961 4.527 0.001 0.000 0.306 219 F C 1.434 177.242 175.800 0.012 0.000 1.162 219 F CA 0.333 58.343 58.000 0.017 0.000 1.327 219 F CB 0.442 39.473 39.000 0.051 0.000 0.953 219 F HN 0.309 nan 8.300 nan 0.000 0.507 220 G N 0.978 109.815 108.800 0.062 0.000 2.182 220 G HA2 -0.301 3.659 3.960 0.001 0.000 0.248 220 G HA3 -0.301 3.659 3.960 0.001 0.000 0.248 220 G C 0.561 175.491 174.900 0.051 0.000 1.042 220 G CA 0.623 45.748 45.100 0.043 0.000 0.775 220 G HN 0.528 nan 8.290 nan 0.000 0.501 221 I N -0.440 120.164 120.570 0.057 0.000 3.445 221 I HA 0.113 4.284 4.170 0.001 0.000 0.288 221 I C 1.576 177.733 176.117 0.066 0.000 1.198 221 I CA 0.480 61.833 61.300 0.088 0.000 1.417 221 I CB 0.063 38.151 38.000 0.146 0.000 1.205 221 I HN 0.128 nan 8.210 nan 0.000 0.448 222 T N 2.059 116.642 114.554 0.048 0.000 2.916 222 T HA 0.274 4.624 4.350 0.001 0.000 0.303 222 T C 0.514 175.201 174.700 -0.023 0.000 1.025 222 T CA 0.028 62.136 62.100 0.012 0.000 1.142 222 T CB 0.811 69.677 68.868 -0.005 0.000 0.947 222 T HN 0.366 nan 8.240 nan 0.000 0.544 223 G N 1.058 109.841 108.800 -0.029 0.000 2.599 223 G HA2 0.512 4.473 3.960 0.001 0.000 0.264 223 G HA3 0.512 4.473 3.960 0.001 0.000 0.264 223 G C 0.846 175.703 174.900 -0.071 0.000 1.200 223 G CA -0.099 44.974 45.100 -0.046 0.000 0.896 223 G HN 1.083 nan 8.290 nan 0.000 0.536 224 G N -0.374 108.365 108.800 -0.102 0.000 2.614 224 G HA2 -0.269 3.692 3.960 0.001 0.000 0.303 224 G HA3 -0.269 3.692 3.960 0.001 0.000 0.303 224 G C 0.087 174.834 174.900 -0.254 0.000 1.270 224 G CA 0.400 45.410 45.100 -0.149 0.000 0.988 224 G HN 0.954 nan 8.290 nan 0.000 0.551 225 H N 1.142 120.188 119.070 -0.039 0.000 2.597 225 H HA 0.420 4.976 4.556 0.001 0.000 0.303 225 H C 1.268 176.549 175.328 -0.077 0.000 1.057 225 H CA 0.146 56.163 56.048 -0.051 0.000 1.261 225 H CB 0.300 30.038 29.762 -0.041 0.000 1.397 225 H HN 0.682 nan 8.280 nan 0.000 0.461 226 I N 1.573 122.123 120.570 -0.033 0.000 3.246 226 I HA 0.199 4.370 4.170 0.001 0.000 0.280 226 I C -2.065 173.953 176.117 -0.165 0.000 1.239 226 I CA -1.884 59.353 61.300 -0.106 0.000 1.336 226 I CB -0.392 37.528 38.000 -0.133 0.000 1.383 226 I HN 0.203 nan 8.210 nan 0.000 0.617 227 P HA -0.003 nan 4.420 nan 0.000 0.267 227 P C 0.194 177.212 177.300 -0.470 0.000 1.200 227 P CA -0.212 62.563 63.100 -0.543 0.000 0.772 227 P CB 0.535 31.490 31.700 -1.241 0.000 0.855 228 K N 2.260 122.498 120.400 -0.270 0.000 2.152 228 K HA -0.174 4.146 4.320 0.001 0.000 0.206 228 K C 1.383 177.945 176.600 -0.062 0.000 1.048 228 K CA 1.587 57.806 56.287 -0.113 0.000 0.933 228 K CB -0.453 32.046 32.500 -0.003 0.000 0.721 228 K HN 0.525 nan 8.250 nan 0.000 0.447 229 F N -0.415 119.573 119.950 0.065 0.000 2.780 229 F HA 0.380 4.907 4.527 0.001 0.000 0.299 229 F C 0.517 176.378 175.800 0.102 0.000 1.146 229 F CA -0.658 57.369 58.000 0.046 0.000 1.428 229 F CB -0.521 38.512 39.000 0.055 0.000 1.115 229 F HN -0.095 nan 8.300 nan 0.000 0.583 230 A N 1.245 124.005 122.820 -0.099 0.000 2.279 230 A HA 0.626 4.947 4.320 0.001 0.000 0.303 230 A C -0.348 177.157 177.584 -0.131 0.000 1.108 230 A CA -0.744 51.265 52.037 -0.047 0.000 0.830 230 A CB 0.729 19.601 19.000 -0.213 0.000 1.106 230 A HN 0.379 nan 8.150 nan 0.000 0.493 231 K N 0.882 121.075 120.400 -0.346 0.000 2.427 231 K HA 0.283 4.603 4.320 0.001 0.000 0.252 231 K C -1.005 175.210 176.600 -0.640 0.000 0.931 231 K CA -0.639 55.303 56.287 -0.576 0.000 0.793 231 K CB 1.124 32.969 32.500 -1.091 0.000 1.211 231 K HN 0.654 nan 8.250 nan 0.000 0.426 232 N N 4.610 123.034 118.700 -0.460 0.000 2.448 232 N HA 0.099 4.840 4.740 0.001 0.000 0.250 232 N C -0.330 174.972 175.510 -0.346 0.000 1.136 232 N CA -0.135 52.730 53.050 -0.308 0.000 0.953 232 N CB -0.031 38.358 38.487 -0.163 0.000 1.251 232 N HN 0.563 nan 8.380 nan 0.000 0.502 233 F N 1.933 121.797 119.950 -0.142 0.000 2.558 233 F HA 0.027 4.554 4.527 0.001 0.000 0.298 233 F C 1.773 177.620 175.800 0.078 0.000 1.119 233 F CA -0.018 57.966 58.000 -0.026 0.000 1.451 233 F CB 0.096 39.097 39.000 0.003 0.000 1.091 233 F HN 0.417 nan 8.300 nan 0.000 0.563 234 L N 0.236 121.612 121.223 0.256 0.000 2.056 234 L HA 0.058 4.398 4.340 0.001 0.000 0.207 234 L C 1.992 178.923 176.870 0.103 0.000 1.078 234 L CA 1.411 56.370 54.840 0.199 0.000 0.749 234 L CB -0.990 41.190 42.059 0.202 0.000 0.901 234 L HN 0.165 nan 8.230 nan 0.000 0.433 235 A N -0.522 122.328 122.820 0.050 0.000 5.251 235 A HA -0.362 3.959 4.320 0.001 0.000 0.334 235 A C 1.043 178.643 177.584 0.027 0.000 1.764 235 A CA 1.998 54.044 52.037 0.016 0.000 0.708 235 A CB -1.593 17.413 19.000 0.010 0.000 1.420 235 A HN 0.515 nan 8.150 nan 0.000 0.394 236 E N 0.010 120.226 120.200 0.028 0.000 2.995 236 E HA 0.223 4.573 4.350 0.001 0.000 0.203 236 E C 0.946 177.565 176.600 0.031 0.000 0.980 236 E CA 0.709 57.125 56.400 0.026 0.000 1.172 236 E CB -0.007 29.703 29.700 0.016 0.000 1.088 236 E HN 0.914 nan 8.360 nan 0.000 0.463 237 T N -2.786 111.794 114.554 0.044 0.000 3.067 237 T HA 0.119 4.469 4.350 0.001 0.000 0.261 237 T C 1.619 176.342 174.700 0.038 0.000 1.110 237 T CA 0.703 62.829 62.100 0.044 0.000 1.113 237 T CB 0.072 68.976 68.868 0.060 0.000 0.917 237 T HN 0.273 nan 8.240 nan 0.000 0.499 238 G N 1.216 110.040 108.800 0.041 0.000 2.179 238 G HA2 -0.214 3.746 3.960 0.001 0.000 0.257 238 G HA3 -0.214 3.746 3.960 0.001 0.000 0.257 238 G C -0.269 174.647 174.900 0.027 0.000 1.010 238 G CA 0.294 45.414 45.100 0.033 0.000 0.736 238 G HN 0.751 nan 8.290 nan 0.000 0.513 239 D N -0.880 119.540 120.400 0.035 0.000 2.478 239 D HA 0.390 5.030 4.640 0.001 0.000 0.240 239 D C 1.427 177.738 176.300 0.018 0.000 1.364 239 D CA -0.690 53.320 54.000 0.017 0.000 0.987 239 D CB 0.573 41.382 40.800 0.014 0.000 1.328 239 D HN 0.020 nan 8.370 nan 0.000 0.584 240 I N 2.416 122.979 120.570 -0.012 0.000 2.315 240 I HA -0.198 3.973 4.170 0.001 0.000 0.248 240 I C 2.341 178.372 176.117 -0.143 0.000 1.117 240 I CA 0.699 61.957 61.300 -0.070 0.000 1.404 240 I CB 0.105 38.060 38.000 -0.075 0.000 1.071 240 I HN 0.234 nan 8.210 nan 0.000 0.419 241 R N 0.736 121.178 120.500 -0.097 0.000 2.096 241 R HA -0.128 4.212 4.340 0.001 0.000 0.235 241 R C 2.448 178.727 176.300 -0.035 0.000 1.127 241 R CA 1.495 57.549 56.100 -0.077 0.000 0.968 241 R CB -0.455 29.808 30.300 -0.061 0.000 0.861 241 R HN 0.367 nan 8.270 nan 0.000 0.440 242 A N 1.041 123.858 122.820 -0.005 0.000 1.930 242 A HA -0.055 4.265 4.320 0.001 0.000 0.217 242 A C 2.334 179.961 177.584 0.071 0.000 1.175 242 A CA 1.488 53.543 52.037 0.029 0.000 0.627 242 A CB -0.543 18.480 19.000 0.038 0.000 0.815 242 A HN 0.388 nan 8.150 nan 0.000 0.443 243 A N -0.451 122.428 122.820 0.098 0.000 1.902 243 A HA -0.006 4.315 4.320 0.001 0.000 0.217 243 A C 2.223 179.951 177.584 0.239 0.000 1.181 243 A CA 1.757 53.939 52.037 0.242 0.000 0.623 243 A CB -0.940 18.284 19.000 0.372 0.000 0.818 243 A HN 0.360 nan 8.150 nan 0.000 0.443 244 V N 0.151 120.096 119.914 0.052 0.000 2.287 244 V HA -0.303 3.817 4.120 0.001 0.000 0.248 244 V C 2.670 178.799 176.094 0.059 0.000 1.053 244 V CA 2.377 64.715 62.300 0.063 0.000 1.027 244 V CB -0.816 30.974 31.823 -0.056 0.000 0.646 244 V HN 0.543 nan 8.190 nan 0.000 0.447 245 R N -0.494 120.020 120.500 0.023 0.000 2.096 245 R HA -0.217 4.123 4.340 0.001 0.000 0.235 245 R C 2.378 178.672 176.300 -0.011 0.000 1.127 245 R CA 1.602 57.702 56.100 -0.000 0.000 0.968 245 R CB -0.337 29.966 30.300 0.005 0.000 0.861 245 R HN 0.442 nan 8.270 nan 0.000 0.440 246 Q N 0.114 119.931 119.800 0.029 0.000 2.124 246 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 246 Q C 1.744 177.701 176.000 -0.071 0.000 0.977 246 Q CA 1.521 57.356 55.803 0.053 0.000 0.850 246 Q CB -0.381 28.474 28.738 0.195 0.000 0.901 246 Q HN 0.385 nan 8.270 nan 0.000 0.429 247 Y N 0.170 120.156 120.300 -0.523 0.000 2.097 247 Y HA -0.236 4.315 4.550 0.001 0.000 0.282 247 Y C 1.836 177.495 175.900 -0.402 0.000 1.152 247 Y CA 2.144 59.636 58.100 -1.012 0.000 1.136 247 Y CB -0.499 37.274 38.460 -1.146 0.000 0.975 247 Y HN 0.150 nan 8.280 nan 0.000 0.498 248 M N 0.025 119.362 119.600 -0.438 0.000 2.082 248 M HA -0.249 4.232 4.480 0.001 0.000 0.258 248 M C 2.462 178.613 176.300 -0.249 0.000 1.069 248 M CA 2.100 57.165 55.300 -0.391 0.000 1.102 248 M CB -0.630 31.848 32.600 -0.202 0.000 1.336 248 M HN 0.421 nan 8.290 nan 0.000 0.404 249 A N -0.031 122.703 122.820 -0.143 0.000 1.898 249 A HA -0.154 4.166 4.320 0.001 0.000 0.216 249 A C 1.952 179.510 177.584 -0.043 0.000 1.181 249 A CA 1.617 53.610 52.037 -0.073 0.000 0.620 249 A CB -0.619 18.367 19.000 -0.024 0.000 0.819 249 A HN 0.535 nan 8.150 nan 0.000 0.442 250 E N -0.368 119.829 120.200 -0.004 0.000 2.152 250 E HA -0.070 4.280 4.350 0.001 0.000 0.192 250 E C 1.941 178.590 176.600 0.081 0.000 0.983 250 E CA 0.931 57.393 56.400 0.103 0.000 0.818 250 E CB -0.166 29.702 29.700 0.280 0.000 0.758 250 E HN 0.396 nan 8.360 nan 0.000 0.467 251 V N 1.500 121.395 119.914 -0.032 0.000 2.295 251 V HA -0.276 3.845 4.120 0.001 0.000 0.246 251 V C 2.327 178.358 176.094 -0.104 0.000 1.049 251 V CA 2.052 64.300 62.300 -0.087 0.000 1.024 251 V CB -0.382 31.270 31.823 -0.284 0.000 0.648 251 V HN 0.279 nan 8.190 nan 0.000 0.447 252 E N 0.494 120.623 120.200 -0.117 0.000 2.106 252 E HA -0.184 4.166 4.350 0.001 0.000 0.192 252 E C 2.175 178.737 176.600 -0.063 0.000 0.984 252 E CA 1.408 57.745 56.400 -0.104 0.000 0.806 252 E CB -0.074 29.558 29.700 -0.113 0.000 0.750 252 E HN 0.731 nan 8.360 nan 0.000 0.458 253 S N -1.325 114.355 115.700 -0.034 0.000 2.558 253 S HA 0.152 4.623 4.470 0.001 0.000 0.217 253 S C 1.574 176.173 174.600 -0.001 0.000 0.975 253 S CA 0.511 58.704 58.200 -0.011 0.000 0.912 253 S CB 0.459 63.664 63.200 0.009 0.000 0.776 253 S HN 0.464 nan 8.310 nan 0.000 0.526 254 G N 0.606 109.403 108.800 -0.005 0.000 2.189 254 G HA2 -0.308 3.653 3.960 0.001 0.000 0.267 254 G HA3 -0.308 3.653 3.960 0.001 0.000 0.267 254 G C 0.744 175.662 174.900 0.030 0.000 0.975 254 G CA 0.360 45.457 45.100 -0.006 0.000 0.644 254 G HN 0.605 nan 8.290 nan 0.000 0.537 255 V N -1.044 118.914 119.914 0.073 0.000 2.490 255 V HA 0.089 4.210 4.120 0.001 0.000 0.250 255 V C 1.126 177.343 176.094 0.205 0.000 1.061 255 V CA 2.057 64.429 62.300 0.120 0.000 1.064 255 V CB -0.269 31.633 31.823 0.131 0.000 0.670 255 V HN 0.579 nan 8.190 nan 0.000 0.461 256 Y N 1.036 121.399 120.300 0.106 0.000 2.376 256 Y HA 0.566 5.117 4.550 0.001 0.000 0.340 256 Y C -2.756 173.188 175.900 0.073 0.000 0.965 256 Y CA -3.522 54.659 58.100 0.135 0.000 1.078 256 Y CB 1.984 40.603 38.460 0.264 0.000 1.193 256 Y HN -0.003 nan 8.280 nan 0.000 0.452 257 P HA 0.237 nan 4.420 nan 0.000 0.271 257 P C -0.210 177.025 177.300 -0.108 0.000 1.218 257 P CA 0.052 62.669 63.100 -0.804 0.000 0.780 257 P CB 0.951 32.255 31.700 -0.661 0.000 0.901 258 G N 0.870 109.815 108.800 0.241 0.000 2.535 258 G HA2 0.140 4.101 3.960 0.001 0.000 0.303 258 G HA3 0.140 4.101 3.960 0.001 0.000 0.303 258 G C 0.790 175.676 174.900 -0.024 0.000 1.237 258 G CA -0.205 44.955 45.100 0.100 0.000 0.986 258 G HN 0.374 nan 8.290 nan 0.000 0.494 259 E N -0.037 120.133 120.200 -0.050 0.000 2.118 259 E HA -0.195 4.155 4.350 0.001 0.000 0.195 259 E C 2.444 178.964 176.600 -0.133 0.000 0.992 259 E CA 1.802 58.171 56.400 -0.051 0.000 0.804 259 E CB -0.050 29.644 29.700 -0.010 0.000 0.741 259 E HN 0.663 nan 8.360 nan 0.000 0.458 260 E N -0.457 119.602 120.200 -0.236 0.000 2.265 260 E HA -0.227 4.123 4.350 0.001 0.000 0.196 260 E C 0.857 177.201 176.600 -0.426 0.000 0.996 260 E CA 1.421 57.617 56.400 -0.340 0.000 0.832 260 E CB -0.536 28.918 29.700 -0.410 0.000 0.756 260 E HN 0.591 nan 8.360 nan 0.000 0.491 261 H N -0.100 118.883 119.070 -0.145 0.000 2.551 261 H HA 0.299 4.855 4.556 0.001 0.000 0.271 261 H C -0.030 175.082 175.328 -0.360 0.000 0.984 261 H CA -0.059 55.878 56.048 -0.185 0.000 1.164 261 H CB 0.726 30.431 29.762 -0.095 0.000 1.437 261 H HN -0.036 nan 8.280 nan 0.000 0.550 262 S N 0.334 115.830 115.700 -0.341 0.000 2.537 262 S HA 0.443 4.913 4.470 0.001 0.000 0.301 262 S C -0.693 173.541 174.600 -0.609 0.000 1.092 262 S CA -0.788 57.152 58.200 -0.433 0.000 1.048 262 S CB 1.268 64.301 63.200 -0.279 0.000 1.053 262 S HN 0.098 nan 8.310 nan 0.000 0.501 263 F N 1.513 121.328 119.950 -0.225 0.000 2.507 263 F HA 0.552 5.079 4.527 0.001 0.000 0.327 263 F C 1.026 176.563 175.800 -0.438 0.000 1.068 263 F CA -0.771 57.107 58.000 -0.202 0.000 0.965 263 F CB 1.278 40.228 39.000 -0.082 0.000 1.192 263 F HN 0.486 nan 8.300 nan 0.000 0.476 264 H N 0.000 119.193 119.070 0.204 0.000 2.539 264 H HA 0.000 4.557 4.556 0.001 0.000 0.296 264 H CA 0.000 56.110 56.048 0.104 0.000 1.023 264 H CB 0.000 29.798 29.762 0.061 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496