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 1ydo_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYPKKVTIKE VGPRDGLQNE PVWIATEDKI TWINQLSRTG LSYIEITSFV DATA SEQUENCE HPKWIPALRD AIDVAKGIDR EKGVTYAALV PNQRGLENAL EGGINEACVF DATA SEQUENCE XSASETHNRK NINKSTSESL HILKQVNNDA QKANLTTRAY LSTVFGCPYE DATA SEQUENCE KDVPIEQVIR LSEALFEFGI SELSLGDTIG AANPAQVETV LEALLARFPA DATA SEQUENCE NQIALHFHDT RGTALANXVT ALQXGITVFD GSAGGLGGCP YAPGSSGNAA DATA SEQUENCE TEDIVYXLEQ XDIKTNVKLE KLLSAAKWIE EKXGKPLPSR NLQVFKS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.220 177.300 -0.134 0.000 1.155 2 P CA 0.000 63.002 63.100 -0.163 0.000 0.800 2 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 3 Y N 2.363 122.670 120.300 0.013 0.000 2.805 3 Y HA 0.151 4.702 4.550 0.001 0.000 0.337 3 Y C -0.780 175.132 175.900 0.021 0.000 1.252 3 Y CA -0.248 57.864 58.100 0.019 0.000 1.515 3 Y CB -0.121 38.345 38.460 0.010 0.000 1.305 3 Y HN 0.208 nan 8.280 nan 0.000 0.600 4 P HA -0.039 nan 4.420 nan 0.000 0.269 4 P C -0.111 177.249 177.300 0.099 0.000 1.217 4 P CA -0.228 62.943 63.100 0.119 0.000 0.783 4 P CB 1.057 32.830 31.700 0.121 0.000 0.898 5 K N 0.377 120.815 120.400 0.064 0.000 2.186 5 K HA 0.061 4.381 4.320 0.001 0.000 0.202 5 K C 0.965 177.587 176.600 0.037 0.000 1.052 5 K CA 1.141 57.455 56.287 0.045 0.000 0.965 5 K CB 0.135 32.654 32.500 0.031 0.000 0.746 5 K HN 0.375 nan 8.250 nan 0.000 0.457 6 K N 0.676 121.101 120.400 0.042 0.000 2.464 6 K HA 0.340 4.660 4.320 0.001 0.000 0.253 6 K C -1.591 175.041 176.600 0.053 0.000 0.933 6 K CA -0.634 55.674 56.287 0.036 0.000 0.801 6 K CB 2.311 34.825 32.500 0.022 0.000 1.271 6 K HN -0.290 nan 8.250 nan 0.000 0.430 7 V N 2.673 122.622 119.914 0.060 0.000 2.623 7 V HA 0.315 4.436 4.120 0.001 0.000 0.304 7 V C -0.508 175.630 176.094 0.074 0.000 1.054 7 V CA -0.843 61.514 62.300 0.095 0.000 0.882 7 V CB 2.117 34.045 31.823 0.174 0.000 1.002 7 V HN 0.894 nan 8.190 nan 0.000 0.424 8 T N 3.896 118.475 114.554 0.042 0.000 2.749 8 T HA 0.700 5.050 4.350 0.001 0.000 0.295 8 T C -0.252 174.457 174.700 0.015 0.000 0.936 8 T CA -0.294 61.810 62.100 0.007 0.000 1.060 8 T CB 0.717 69.561 68.868 -0.039 0.000 0.904 8 T HN 0.659 nan 8.240 nan 0.000 0.500 9 I N -0.331 120.254 120.570 0.025 0.000 2.412 9 I HA 0.622 4.793 4.170 0.001 0.000 0.296 9 I C -0.527 175.576 176.117 -0.024 0.000 0.987 9 I CA -1.173 60.150 61.300 0.038 0.000 1.180 9 I CB 1.512 39.555 38.000 0.071 0.000 1.340 9 I HN 0.392 nan 8.210 nan 0.000 0.455 10 K N 4.502 124.858 120.400 -0.073 0.000 2.235 10 K HA 0.350 4.670 4.320 0.001 0.000 0.266 10 K C -0.760 175.857 176.600 0.029 0.000 0.980 10 K CA -0.696 55.542 56.287 -0.082 0.000 0.849 10 K CB 1.899 34.140 32.500 -0.432 0.000 1.098 10 K HN 0.589 nan 8.250 nan 0.000 0.445 11 E N 2.230 122.485 120.200 0.092 0.000 2.289 11 E HA 0.069 4.419 4.350 0.001 0.000 0.278 11 E C -0.007 176.649 176.600 0.094 0.000 1.032 11 E CA -0.358 56.076 56.400 0.058 0.000 0.854 11 E CB 0.918 30.607 29.700 -0.018 0.000 1.046 11 E HN 0.402 nan 8.360 nan 0.000 0.409 12 V N 2.173 122.141 119.914 0.090 0.000 3.111 12 V HA 0.468 4.588 4.120 0.001 0.000 0.343 12 V C 1.095 177.270 176.094 0.136 0.000 1.417 12 V CA 0.301 62.669 62.300 0.114 0.000 1.142 12 V CB 0.424 32.309 31.823 0.102 0.000 1.114 12 V HN 0.589 nan 8.190 nan 0.000 0.520 13 G N 2.405 111.295 108.800 0.150 0.000 2.404 13 G HA2 -0.044 3.916 3.960 0.001 0.000 0.215 13 G HA3 -0.044 3.916 3.960 0.001 0.000 0.215 13 G C 0.208 175.309 174.900 0.334 0.000 1.174 13 G CA 1.428 46.691 45.100 0.273 0.000 0.780 13 G HN 0.610 nan 8.290 nan 0.000 0.537 14 P HA -0.088 nan 4.420 nan 0.000 0.226 14 P C 1.289 178.694 177.300 0.174 0.000 1.146 14 P CA 0.978 64.271 63.100 0.321 0.000 0.773 14 P CB 0.196 31.972 31.700 0.127 0.000 0.772 15 R N -0.054 120.522 120.500 0.127 0.000 2.006 15 R HA 0.028 4.369 4.340 0.001 0.000 0.181 15 R C 1.829 178.168 176.300 0.065 0.000 1.617 15 R CA 0.330 56.472 56.100 0.071 0.000 1.276 15 R CB -0.825 29.503 30.300 0.047 0.000 1.107 15 R HN -0.191 nan 8.270 nan 0.000 0.474 16 D N 0.052 120.494 120.400 0.069 0.000 2.221 16 D HA -0.078 4.563 4.640 0.001 0.000 0.204 16 D C 1.486 177.839 176.300 0.088 0.000 0.982 16 D CA 1.483 55.525 54.000 0.069 0.000 0.857 16 D CB -0.245 40.639 40.800 0.140 0.000 0.934 16 D HN 0.503 nan 8.370 nan 0.000 0.475 17 G N -0.165 108.708 108.800 0.121 0.000 2.404 17 G HA2 -0.130 3.830 3.960 0.001 0.000 0.213 17 G HA3 -0.130 3.830 3.960 0.001 0.000 0.213 17 G C 1.473 176.417 174.900 0.073 0.000 1.189 17 G CA 0.170 45.336 45.100 0.110 0.000 0.796 17 G HN 0.235 nan 8.290 nan 0.000 0.532 18 L N 1.456 122.733 121.223 0.090 0.000 2.141 18 L HA -0.027 4.313 4.340 0.001 0.000 0.209 18 L C 2.958 179.856 176.870 0.047 0.000 1.094 18 L CA 1.789 56.658 54.840 0.049 0.000 0.763 18 L CB -0.860 41.237 42.059 0.062 0.000 0.908 18 L HN 0.611 nan 8.230 nan 0.000 0.437 19 Q N -1.934 117.897 119.800 0.053 0.000 2.472 19 Q HA -0.097 4.243 4.340 0.001 0.000 0.208 19 Q C 0.858 176.887 176.000 0.049 0.000 0.958 19 Q CA 1.167 57.003 55.803 0.055 0.000 0.932 19 Q CB -0.254 28.509 28.738 0.042 0.000 1.007 19 Q HN 0.318 nan 8.270 nan 0.000 0.508 20 N N 0.190 118.912 118.700 0.037 0.000 2.203 20 N HA 0.091 4.832 4.740 0.001 0.000 0.207 20 N C -1.025 174.497 175.510 0.019 0.000 1.130 20 N CA 0.022 53.088 53.050 0.027 0.000 0.861 20 N CB 0.775 39.268 38.487 0.009 0.000 1.005 20 N HN 0.159 nan 8.380 nan 0.000 0.507 21 E N 0.663 120.876 120.200 0.021 0.000 2.151 21 E HA 0.234 4.584 4.350 0.001 0.000 0.275 21 E C -2.108 174.508 176.600 0.026 0.000 0.936 21 E CA -1.893 54.513 56.400 0.009 0.000 0.777 21 E CB 1.573 31.264 29.700 -0.016 0.000 1.108 21 E HN 0.084 nan 8.360 nan 0.000 0.401 22 P HA 0.082 nan 4.420 nan 0.000 0.246 22 P C -0.422 176.904 177.300 0.042 0.000 1.686 22 P CA 0.106 63.227 63.100 0.035 0.000 0.867 22 P CB 0.068 31.781 31.700 0.023 0.000 1.733 23 V N -0.086 119.859 119.914 0.051 0.000 2.851 23 V HA 0.302 4.422 4.120 0.001 0.000 0.307 23 V C -1.073 175.090 176.094 0.115 0.000 1.129 23 V CA -0.838 61.500 62.300 0.064 0.000 0.932 23 V CB 2.653 34.478 31.823 0.002 0.000 1.024 23 V HN 0.159 nan 8.190 nan 0.000 0.426 24 W N 6.004 127.290 121.300 -0.023 0.000 2.331 24 W HA 0.656 5.316 4.660 0.001 0.000 0.306 24 W C -0.671 175.837 176.519 -0.018 0.000 1.162 24 W CA -0.740 56.597 57.345 -0.014 0.000 1.232 24 W CB 0.812 30.267 29.460 -0.007 0.000 1.235 24 W HN 0.326 nan 8.180 nan 0.000 0.479 25 I N 6.724 126.870 120.570 -0.706 0.000 2.342 25 I HA 0.213 4.383 4.170 0.001 0.000 0.291 25 I C 0.943 176.280 176.117 -1.299 0.000 1.010 25 I CA -0.789 60.091 61.300 -0.700 0.000 1.308 25 I CB 0.108 37.867 38.000 -0.403 0.000 1.400 25 I HN 0.621 nan 8.210 nan 0.000 0.488 26 A N 4.695 126.910 122.820 -1.009 0.000 2.587 26 A HA -0.008 4.312 4.320 0.001 0.000 0.235 26 A C 1.673 178.915 177.584 -0.571 0.000 1.044 26 A CA 0.758 52.225 52.037 -0.950 0.000 0.754 26 A CB -0.045 18.786 19.000 -0.281 0.000 0.968 26 A HN 0.906 nan 8.150 nan 0.000 0.509 27 T N 0.703 115.052 114.554 -0.342 0.000 2.685 27 T HA -0.185 4.165 4.350 0.001 0.000 0.268 27 T C 1.626 176.311 174.700 -0.025 0.000 1.034 27 T CA 2.313 64.377 62.100 -0.059 0.000 1.149 27 T CB -0.355 68.601 68.868 0.146 0.000 0.860 27 T HN 0.714 nan 8.240 nan 0.000 0.449 28 E N 1.149 121.348 120.200 -0.000 0.000 2.031 28 E HA -0.104 4.247 4.350 0.001 0.000 0.193 28 E C 2.180 178.811 176.600 0.052 0.000 0.994 28 E CA 1.413 57.832 56.400 0.032 0.000 0.800 28 E CB -0.769 28.960 29.700 0.050 0.000 0.752 28 E HN 0.595 nan 8.360 nan 0.000 0.447 29 D N 1.017 121.458 120.400 0.068 0.000 2.149 29 D HA -0.174 4.467 4.640 0.001 0.000 0.194 29 D C 1.847 178.275 176.300 0.214 0.000 1.001 29 D CA 1.124 55.256 54.000 0.219 0.000 0.849 29 D CB -0.180 40.718 40.800 0.162 0.000 0.939 29 D HN 0.188 nan 8.370 nan 0.000 0.449 30 K N 0.136 120.593 120.400 0.096 0.000 2.020 30 K HA -0.133 4.187 4.320 0.001 0.000 0.212 30 K C 2.368 179.057 176.600 0.147 0.000 1.050 30 K CA 0.902 57.280 56.287 0.152 0.000 0.929 30 K CB -0.246 32.288 32.500 0.056 0.000 0.714 30 K HN 0.215 nan 8.250 nan 0.000 0.443 31 I N 0.993 121.600 120.570 0.063 0.000 2.127 31 I HA -0.299 3.871 4.170 0.001 0.000 0.241 31 I C 2.270 178.374 176.117 -0.022 0.000 1.075 31 I CA 1.498 62.806 61.300 0.014 0.000 1.334 31 I CB -0.771 37.228 38.000 -0.000 0.000 1.040 31 I HN 0.212 nan 8.210 nan 0.000 0.405 32 T N -0.376 114.160 114.554 -0.030 0.000 2.737 32 T HA -0.261 4.089 4.350 0.001 0.000 0.269 32 T C 1.389 175.906 174.700 -0.306 0.000 1.040 32 T CA 1.653 63.655 62.100 -0.164 0.000 1.142 32 T CB -0.437 68.331 68.868 -0.167 0.000 0.861 32 T HN 0.529 nan 8.240 nan 0.000 0.456 33 W N 1.580 122.622 121.300 -0.429 0.000 2.418 33 W HA 0.180 4.840 4.660 0.001 0.000 0.292 33 W C 1.711 178.117 176.519 -0.189 0.000 1.213 33 W CA -0.029 57.082 57.345 -0.390 0.000 1.283 33 W CB -0.497 28.922 29.460 -0.069 0.000 1.119 33 W HN 0.173 nan 8.180 nan 0.000 0.542 34 I N 0.659 121.130 120.570 -0.165 0.000 2.493 34 I HA -0.295 3.875 4.170 0.001 0.000 0.254 34 I C 1.886 177.884 176.117 -0.198 0.000 1.160 34 I CA 1.408 62.549 61.300 -0.264 0.000 1.445 34 I CB -0.694 37.252 38.000 -0.090 0.000 1.086 34 I HN 0.106 nan 8.210 nan 0.000 0.433 35 N N 0.471 119.073 118.700 -0.163 0.000 2.106 35 N HA -0.202 4.538 4.740 0.001 0.000 0.188 35 N C 1.832 177.248 175.510 -0.158 0.000 1.029 35 N CA 0.994 53.967 53.050 -0.130 0.000 0.848 35 N CB -0.035 38.378 38.487 -0.124 0.000 1.007 35 N HN 0.404 nan 8.380 nan 0.000 0.423 36 Q N 0.570 120.235 119.800 -0.226 0.000 2.014 36 Q HA -0.183 4.158 4.340 0.001 0.000 0.207 36 Q C 2.000 177.873 176.000 -0.211 0.000 0.993 36 Q CA 1.179 56.855 55.803 -0.212 0.000 0.850 36 Q CB -0.230 28.361 28.738 -0.244 0.000 0.916 36 Q HN 0.240 nan 8.270 nan 0.000 0.417 37 L N 0.811 121.840 121.223 -0.325 0.000 2.013 37 L HA -0.245 4.095 4.340 0.001 0.000 0.212 37 L C 2.431 179.191 176.870 -0.183 0.000 1.073 37 L CA 1.825 56.480 54.840 -0.307 0.000 0.753 37 L CB -1.156 40.616 42.059 -0.477 0.000 0.890 37 L HN 0.127 nan 8.230 nan 0.000 0.432 38 S N -0.206 115.419 115.700 -0.125 0.000 2.372 38 S HA -0.222 4.249 4.470 0.001 0.000 0.227 38 S C 1.318 175.890 174.600 -0.047 0.000 1.044 38 S CA 1.660 59.839 58.200 -0.035 0.000 1.050 38 S CB -0.484 62.773 63.200 0.096 0.000 0.901 38 S HN 0.570 nan 8.310 nan 0.000 0.447 39 R N 0.796 121.262 120.500 -0.057 0.000 3.782 39 R HA 0.352 4.692 4.340 0.001 0.000 0.291 39 R C 0.535 176.801 176.300 -0.057 0.000 1.539 39 R CA 0.134 56.206 56.100 -0.046 0.000 1.345 39 R CB -0.196 30.081 30.300 -0.038 0.000 1.408 39 R HN 0.049 nan 8.270 nan 0.000 0.654 40 T N -1.428 113.084 114.554 -0.070 0.000 2.978 40 T HA 0.277 4.627 4.350 0.001 0.000 0.248 40 T C 1.165 175.834 174.700 -0.052 0.000 1.018 40 T CA 0.972 63.032 62.100 -0.068 0.000 1.026 40 T CB 0.372 69.183 68.868 -0.095 0.000 1.032 40 T HN 0.673 nan 8.240 nan 0.000 0.485 41 G N 0.834 109.603 108.800 -0.051 0.000 2.545 41 G HA2 -0.090 3.870 3.960 0.001 0.000 0.195 41 G HA3 -0.090 3.870 3.960 0.001 0.000 0.195 41 G C -0.012 174.862 174.900 -0.043 0.000 1.009 41 G CA -0.253 44.824 45.100 -0.039 0.000 0.703 41 G HN 0.473 nan 8.290 nan 0.000 0.479 42 L N 1.999 123.187 121.223 -0.058 0.000 2.506 42 L HA 0.358 4.699 4.340 0.001 0.000 0.281 42 L C 1.808 178.635 176.870 -0.072 0.000 1.228 42 L CA 0.936 55.741 54.840 -0.058 0.000 0.850 42 L CB 1.049 43.061 42.059 -0.078 0.000 1.110 42 L HN 0.451 nan 8.230 nan 0.000 0.496 43 S N 1.026 116.701 115.700 -0.043 0.000 2.650 43 S HA 0.186 4.656 4.470 0.001 0.000 0.240 43 S C -0.433 174.154 174.600 -0.022 0.000 1.007 43 S CA -0.381 57.789 58.200 -0.049 0.000 0.984 43 S CB 0.145 63.337 63.200 -0.012 0.000 0.910 43 S HN 0.542 nan 8.310 nan 0.000 0.509 44 Y N 0.375 120.552 120.300 -0.204 0.000 2.436 44 Y HA 0.642 5.193 4.550 0.001 0.000 0.327 44 Y C -2.062 173.706 175.900 -0.219 0.000 1.138 44 Y CA -1.324 56.648 58.100 -0.212 0.000 1.042 44 Y CB 1.224 39.605 38.460 -0.131 0.000 1.302 44 Y HN 0.224 nan 8.280 nan 0.000 0.439 45 I N 5.574 125.875 120.570 -0.449 0.000 2.586 45 I HA 0.234 4.405 4.170 0.001 0.000 0.288 45 I C -1.033 174.936 176.117 -0.245 0.000 1.147 45 I CA -0.767 60.385 61.300 -0.246 0.000 1.047 45 I CB 2.284 40.118 38.000 -0.277 0.000 1.244 45 I HN 0.574 nan 8.210 nan 0.000 0.429 46 E N 6.240 126.406 120.200 -0.057 0.000 1.865 46 E HA 0.138 4.489 4.350 0.001 0.000 0.269 46 E C 1.362 177.976 176.600 0.023 0.000 1.177 46 E CA -0.153 56.249 56.400 0.002 0.000 0.932 46 E CB 0.792 30.562 29.700 0.117 0.000 1.066 46 E HN 0.632 nan 8.360 nan 0.000 0.405 47 I N -0.001 120.592 120.570 0.039 0.000 2.335 47 I HA -0.144 4.027 4.170 0.001 0.000 0.251 47 I C 1.134 177.262 176.117 0.017 0.000 1.129 47 I CA 0.905 62.235 61.300 0.050 0.000 1.402 47 I CB -0.074 37.978 38.000 0.088 0.000 1.069 47 I HN 0.282 nan 8.210 nan 0.000 0.424 48 T N -1.087 113.461 114.554 -0.011 0.000 2.658 48 T HA 0.357 4.707 4.350 0.001 0.000 0.305 48 T C -1.414 173.211 174.700 -0.126 0.000 1.551 48 T CA -0.097 61.946 62.100 -0.094 0.000 0.985 48 T CB 1.383 70.121 68.868 -0.216 0.000 1.731 48 T HN 0.283 nan 8.240 nan 0.000 0.486 49 S N 0.039 115.617 115.700 -0.203 0.000 2.500 49 S HA 0.685 5.155 4.470 0.001 0.000 0.301 49 S C -0.866 173.581 174.600 -0.255 0.000 1.092 49 S CA -0.588 57.538 58.200 -0.124 0.000 1.030 49 S CB 0.675 63.844 63.200 -0.053 0.000 1.031 49 S HN 0.519 nan 8.310 nan 0.000 0.483 50 F N 3.427 123.436 119.950 0.098 0.000 2.819 50 F HA 0.328 4.856 4.527 0.001 0.000 0.294 50 F C 0.411 176.286 175.800 0.124 0.000 1.166 50 F CA -0.321 57.736 58.000 0.095 0.000 1.374 50 F CB 0.522 39.570 39.000 0.081 0.000 0.956 50 F HN 0.292 nan 8.300 nan 0.000 0.509 51 V N 0.171 120.222 119.914 0.228 0.000 2.775 51 V HA -0.049 4.072 4.120 0.001 0.000 0.299 51 V C 0.814 177.082 176.094 0.290 0.000 1.062 51 V CA -0.786 61.671 62.300 0.261 0.000 1.063 51 V CB 0.418 32.374 31.823 0.221 0.000 0.994 51 V HN 0.192 nan 8.190 nan 0.000 0.483 52 H N 6.279 125.516 119.070 0.278 0.000 3.192 52 H HA -0.009 4.547 4.556 0.001 0.000 0.295 52 H C -1.715 173.773 175.328 0.268 0.000 0.943 52 H CA -1.236 54.985 56.048 0.289 0.000 1.416 52 H CB 1.165 31.148 29.762 0.367 0.000 1.434 52 H HN 0.384 nan 8.280 nan 0.000 0.565 53 P HA -0.186 nan 4.420 nan 0.000 0.219 53 P C 1.289 178.739 177.300 0.250 0.000 1.145 53 P CA 1.670 64.896 63.100 0.210 0.000 0.813 53 P CB 0.214 31.958 31.700 0.074 0.000 0.771 54 K N -2.033 118.601 120.400 0.390 0.000 2.097 54 K HA -0.151 4.169 4.320 0.001 0.000 0.206 54 K C 1.596 178.064 176.600 -0.219 0.000 1.049 54 K CA 1.479 57.718 56.287 -0.079 0.000 0.933 54 K CB -0.342 31.865 32.500 -0.488 0.000 0.717 54 K HN 0.279 nan 8.250 nan 0.000 0.442 55 W N 0.638 122.000 121.300 0.103 0.000 2.704 55 W HA 0.177 4.838 4.660 0.001 0.000 0.266 55 W C 0.947 177.508 176.519 0.069 0.000 1.266 55 W CA -0.188 57.199 57.345 0.070 0.000 1.377 55 W CB 0.257 29.762 29.460 0.076 0.000 1.082 55 W HN -0.066 nan 8.180 nan 0.000 0.608 56 I N -1.409 119.329 120.570 0.280 0.000 2.954 56 I HA 0.358 4.528 4.170 0.001 0.000 0.312 56 I C -1.625 174.576 176.117 0.140 0.000 1.391 56 I CA -2.131 59.279 61.300 0.182 0.000 0.906 56 I CB 0.874 38.967 38.000 0.155 0.000 2.079 56 I HN -0.299 nan 8.210 nan 0.000 0.618 57 P HA -0.232 nan 4.420 nan 0.000 0.218 57 P C 1.466 178.855 177.300 0.149 0.000 1.146 57 P CA 1.831 64.981 63.100 0.083 0.000 0.813 57 P CB 0.375 32.092 31.700 0.028 0.000 0.778 58 A N -0.602 122.328 122.820 0.184 0.000 2.119 58 A HA 0.013 4.333 4.320 0.001 0.000 0.217 58 A C 1.847 179.582 177.584 0.252 0.000 1.153 58 A CA 0.809 53.014 52.037 0.280 0.000 0.692 58 A CB -0.853 18.254 19.000 0.177 0.000 0.799 58 A HN 0.228 nan 8.150 nan 0.000 0.458 59 L N -0.199 121.126 121.223 0.170 0.000 3.186 59 L HA 0.188 4.528 4.340 0.001 0.000 0.292 59 L C 1.488 178.411 176.870 0.087 0.000 1.303 59 L CA -0.302 54.603 54.840 0.108 0.000 0.940 59 L CB 0.309 42.391 42.059 0.038 0.000 1.358 59 L HN 0.454 nan 8.230 nan 0.000 0.581 60 R N -0.972 119.614 120.500 0.143 0.000 2.280 60 R HA -0.069 4.272 4.340 0.001 0.000 0.207 60 R C 0.239 176.588 176.300 0.082 0.000 1.043 60 R CA 0.996 57.152 56.100 0.094 0.000 1.006 60 R CB -0.379 29.968 30.300 0.078 0.000 0.885 60 R HN 0.322 nan 8.270 nan 0.000 0.467 61 D N 0.849 121.320 120.400 0.118 0.000 2.460 61 D HA 0.186 4.827 4.640 0.001 0.000 0.229 61 D C 1.221 177.529 176.300 0.014 0.000 1.170 61 D CA 0.101 54.158 54.000 0.095 0.000 0.827 61 D CB 0.675 41.573 40.800 0.163 0.000 0.973 61 D HN 0.199 nan 8.370 nan 0.000 0.496 62 A N 1.875 124.651 122.820 -0.075 0.000 1.859 62 A HA -0.221 4.099 4.320 0.001 0.000 0.217 62 A C 2.165 179.665 177.584 -0.139 0.000 1.198 62 A CA 2.017 53.892 52.037 -0.271 0.000 0.629 62 A CB -0.745 17.871 19.000 -0.640 0.000 0.830 62 A HN 0.426 nan 8.150 nan 0.000 0.446 63 I N -1.152 119.448 120.570 0.050 0.000 2.264 63 I HA -0.225 3.945 4.170 0.001 0.000 0.248 63 I C 1.357 177.545 176.117 0.118 0.000 1.111 63 I CA 2.153 63.586 61.300 0.222 0.000 1.382 63 I CB -1.915 36.219 38.000 0.223 0.000 1.060 63 I HN 0.238 nan 8.210 nan 0.000 0.418 64 D N 1.376 121.819 120.400 0.072 0.000 2.097 64 D HA -0.104 4.536 4.640 0.001 0.000 0.197 64 D C 2.478 178.801 176.300 0.039 0.000 0.984 64 D CA 1.344 55.378 54.000 0.057 0.000 0.826 64 D CB -0.078 40.760 40.800 0.064 0.000 0.973 64 D HN 0.344 nan 8.370 nan 0.000 0.460 65 V N 1.362 121.292 119.914 0.026 0.000 2.427 65 V HA -0.130 3.991 4.120 0.001 0.000 0.248 65 V C 2.239 178.335 176.094 0.002 0.000 1.051 65 V CA 1.950 64.256 62.300 0.010 0.000 1.048 65 V CB -0.380 31.443 31.823 0.002 0.000 0.666 65 V HN 0.146 nan 8.190 nan 0.000 0.456 66 A N -0.594 122.244 122.820 0.031 0.000 2.070 66 A HA -0.184 4.137 4.320 0.001 0.000 0.220 66 A C 2.155 179.745 177.584 0.010 0.000 1.159 66 A CA 1.934 54.007 52.037 0.059 0.000 0.656 66 A CB -0.359 18.774 19.000 0.223 0.000 0.800 66 A HN 0.653 nan 8.150 nan 0.000 0.453 67 K N -1.526 118.880 120.400 0.011 0.000 2.355 67 K HA 0.142 4.462 4.320 0.001 0.000 0.198 67 K C 1.713 178.294 176.600 -0.032 0.000 1.039 67 K CA 0.457 56.736 56.287 -0.013 0.000 1.075 67 K CB 0.385 32.891 32.500 0.010 0.000 0.870 67 K HN 0.373 nan 8.250 nan 0.000 0.540 68 G N 2.020 110.802 108.800 -0.030 0.000 2.545 68 G HA2 0.030 3.991 3.960 0.001 0.000 0.212 68 G HA3 0.030 3.991 3.960 0.001 0.000 0.212 68 G C 0.842 175.704 174.900 -0.063 0.000 1.144 68 G CA -0.187 44.893 45.100 -0.033 0.000 0.813 68 G HN 0.272 nan 8.290 nan 0.000 0.531 69 I N -1.258 119.255 120.570 -0.095 0.000 3.094 69 I HA 0.096 4.266 4.170 0.001 0.000 0.291 69 I C 0.651 176.669 176.117 -0.165 0.000 1.250 69 I CA -0.107 61.109 61.300 -0.139 0.000 1.401 69 I CB 0.576 38.446 38.000 -0.216 0.000 1.343 69 I HN -0.186 nan 8.210 nan 0.000 0.599 70 D N 1.784 122.097 120.400 -0.145 0.000 2.149 70 D HA -0.103 4.537 4.640 0.001 0.000 0.201 70 D C 0.715 176.914 176.300 -0.169 0.000 0.972 70 D CA 1.025 54.953 54.000 -0.119 0.000 0.835 70 D CB -0.153 40.605 40.800 -0.071 0.000 0.966 70 D HN 0.641 nan 8.370 nan 0.000 0.476 71 R N 0.871 121.193 120.500 -0.298 0.000 2.288 71 R HA -0.137 4.204 4.340 0.001 0.000 0.345 71 R C -0.938 175.345 176.300 -0.028 0.000 1.094 71 R CA 0.256 56.100 56.100 -0.426 0.000 0.897 71 R CB -0.662 29.373 30.300 -0.443 0.000 2.636 71 R HN 0.017 nan 8.270 nan 0.000 0.491 72 E N 2.815 123.134 120.200 0.199 0.000 2.280 72 E HA 0.182 4.533 4.350 0.001 0.000 0.264 72 E C -0.113 176.574 176.600 0.146 0.000 1.064 72 E CA -0.801 55.681 56.400 0.136 0.000 0.900 72 E CB 0.766 30.530 29.700 0.108 0.000 1.123 72 E HN 0.370 nan 8.360 nan 0.000 0.418 73 K N -0.774 119.668 120.400 0.070 0.000 2.218 73 K HA 0.477 4.797 4.320 0.001 0.000 0.276 73 K C 0.935 177.554 176.600 0.032 0.000 1.022 73 K CA -0.107 56.211 56.287 0.051 0.000 0.946 73 K CB 0.387 32.904 32.500 0.028 0.000 1.000 73 K HN 0.670 nan 8.250 nan 0.000 0.468 74 G N -0.110 108.705 108.800 0.024 0.000 2.179 74 G HA2 -0.227 3.733 3.960 0.001 0.000 0.260 74 G HA3 -0.227 3.733 3.960 0.001 0.000 0.260 74 G C -0.318 174.566 174.900 -0.026 0.000 0.977 74 G CA 0.135 45.237 45.100 0.002 0.000 0.641 74 G HN 0.495 nan 8.290 nan 0.000 0.533 75 V N 1.420 121.311 119.914 -0.040 0.000 2.435 75 V HA 0.610 4.730 4.120 0.001 0.000 0.290 75 V C 0.467 176.406 176.094 -0.259 0.000 1.030 75 V CA -0.093 62.086 62.300 -0.202 0.000 0.881 75 V CB 1.759 33.384 31.823 -0.329 0.000 0.983 75 V HN 0.252 nan 8.190 nan 0.000 0.445 76 T N 5.212 119.573 114.554 -0.321 0.000 2.738 76 T HA 0.466 4.817 4.350 0.001 0.000 0.298 76 T C -0.668 173.687 174.700 -0.576 0.000 0.962 76 T CA -0.013 61.919 62.100 -0.281 0.000 0.972 76 T CB -0.125 68.672 68.868 -0.118 0.000 0.928 76 T HN 0.417 nan 8.240 nan 0.000 0.474 77 Y N 2.188 122.353 120.300 -0.224 0.000 2.383 77 Y HA 0.559 5.109 4.550 0.001 0.000 0.344 77 Y C 0.591 176.349 175.900 -0.236 0.000 0.986 77 Y CA -0.745 57.215 58.100 -0.233 0.000 1.175 77 Y CB 0.775 39.163 38.460 -0.120 0.000 1.152 77 Y HN 0.759 nan 8.280 nan 0.000 0.511 78 A N 2.351 125.034 122.820 -0.229 0.000 2.346 78 A HA 0.996 5.317 4.320 0.001 0.000 0.313 78 A C -1.058 176.552 177.584 0.044 0.000 1.140 78 A CA -0.434 51.531 52.037 -0.120 0.000 0.826 78 A CB 1.303 20.148 19.000 -0.259 0.000 1.332 78 A HN 0.806 nan 8.150 nan 0.000 0.457 79 A N -0.164 122.745 122.820 0.149 0.000 2.572 79 A HA 0.640 4.960 4.320 0.001 0.000 0.295 79 A C -1.341 176.404 177.584 0.268 0.000 1.072 79 A CA -0.509 51.666 52.037 0.230 0.000 0.691 79 A CB 0.964 20.225 19.000 0.435 0.000 1.291 79 A HN 1.361 nan 8.150 nan 0.000 0.404 80 L N 1.434 122.799 121.223 0.236 0.000 2.367 80 L HA 0.535 4.875 4.340 0.001 0.000 0.275 80 L C -0.604 176.487 176.870 0.368 0.000 1.129 80 L CA 0.434 55.429 54.840 0.259 0.000 0.839 80 L CB 1.181 43.287 42.059 0.078 0.000 1.133 80 L HN 0.425 nan 8.230 nan 0.000 0.453 81 V N 7.748 127.898 119.914 0.394 0.000 2.407 81 V HA 0.363 4.483 4.120 0.001 0.000 0.291 81 V C -1.563 174.716 176.094 0.307 0.000 1.018 81 V CA -0.772 61.721 62.300 0.321 0.000 0.842 81 V CB 1.530 33.460 31.823 0.178 0.000 0.996 81 V HN 0.760 nan 8.190 nan 0.000 0.426 82 P HA -0.032 nan 4.420 nan 0.000 0.220 82 P C 0.021 177.294 177.300 -0.045 0.000 1.152 82 P CA 1.036 64.204 63.100 0.112 0.000 0.812 82 P CB 0.585 32.419 31.700 0.223 0.000 0.792 83 N N -2.734 115.976 118.700 0.016 0.000 3.356 83 N HA 0.051 4.791 4.740 0.001 0.000 0.246 83 N C 0.321 175.827 175.510 -0.007 0.000 1.480 83 N CA -0.657 52.380 53.050 -0.021 0.000 0.877 83 N CB 0.351 38.825 38.487 -0.022 0.000 1.431 83 N HN -0.336 nan 8.380 nan 0.000 0.500 84 Q N 0.353 120.138 119.800 -0.026 0.000 2.118 84 Q HA -0.210 4.131 4.340 0.001 0.000 0.211 84 Q C 1.647 177.636 176.000 -0.018 0.000 0.998 84 Q CA 2.644 58.430 55.803 -0.029 0.000 0.872 84 Q CB -0.236 28.482 28.738 -0.034 0.000 0.925 84 Q HN 0.437 nan 8.270 nan 0.000 0.414 85 R N -0.493 120.009 120.500 0.003 0.000 2.105 85 R HA -0.116 4.224 4.340 0.001 0.000 0.239 85 R C 2.296 178.604 176.300 0.012 0.000 1.135 85 R CA 1.425 57.534 56.100 0.015 0.000 0.967 85 R CB -0.762 29.566 30.300 0.047 0.000 0.861 85 R HN 0.404 nan 8.270 nan 0.000 0.442 86 G N 0.498 109.318 108.800 0.034 0.000 2.394 86 G HA2 -0.195 3.765 3.960 0.001 0.000 0.215 86 G HA3 -0.195 3.765 3.960 0.001 0.000 0.215 86 G C 1.290 176.139 174.900 -0.085 0.000 1.165 86 G CA 0.206 45.334 45.100 0.048 0.000 0.784 86 G HN 0.201 nan 8.290 nan 0.000 0.535 87 L N 0.829 122.013 121.223 -0.065 0.000 2.127 87 L HA -0.007 4.333 4.340 0.001 0.000 0.211 87 L C 2.506 179.279 176.870 -0.162 0.000 1.089 87 L CA 2.246 57.020 54.840 -0.110 0.000 0.757 87 L CB -0.469 41.553 42.059 -0.062 0.000 0.899 87 L HN 0.284 nan 8.230 nan 0.000 0.434 88 E N 0.105 120.232 120.200 -0.123 0.000 2.017 88 E HA -0.226 4.124 4.350 0.001 0.000 0.193 88 E C 1.981 178.472 176.600 -0.181 0.000 0.997 88 E CA 2.133 58.464 56.400 -0.115 0.000 0.804 88 E CB -0.342 29.318 29.700 -0.066 0.000 0.757 88 E HN 0.680 nan 8.360 nan 0.000 0.448 89 N N -0.285 118.281 118.700 -0.223 0.000 2.104 89 N HA -0.189 4.551 4.740 0.001 0.000 0.190 89 N C 1.791 176.900 175.510 -0.668 0.000 1.024 89 N CA 0.873 53.744 53.050 -0.299 0.000 0.853 89 N CB -0.234 38.166 38.487 -0.145 0.000 1.008 89 N HN 0.224 nan 8.380 nan 0.000 0.424 90 A N 1.083 123.267 122.820 -1.061 0.000 1.940 90 A HA -0.115 4.205 4.320 0.001 0.000 0.219 90 A C 2.056 179.386 177.584 -0.424 0.000 1.176 90 A CA 1.118 52.473 52.037 -1.135 0.000 0.631 90 A CB -0.516 18.049 19.000 -0.726 0.000 0.814 90 A HN 0.105 nan 8.150 nan 0.000 0.446 91 L N -0.223 120.830 121.223 -0.283 0.000 2.083 91 L HA -0.152 4.188 4.340 0.001 0.000 0.209 91 L C 2.419 179.222 176.870 -0.113 0.000 1.083 91 L CA 2.298 57.050 54.840 -0.147 0.000 0.752 91 L CB -0.707 41.285 42.059 -0.111 0.000 0.899 91 L HN 0.671 nan 8.230 nan 0.000 0.433 92 E N -0.958 119.166 120.200 -0.126 0.000 2.208 92 E HA -0.131 4.220 4.350 0.001 0.000 0.193 92 E C 2.137 178.715 176.600 -0.037 0.000 0.988 92 E CA 0.856 57.215 56.400 -0.067 0.000 0.828 92 E CB -0.213 29.456 29.700 -0.051 0.000 0.763 92 E HN 0.451 nan 8.360 nan 0.000 0.478 93 G N -0.159 108.614 108.800 -0.045 0.000 2.484 93 G HA2 -0.010 3.950 3.960 0.001 0.000 0.218 93 G HA3 -0.010 3.950 3.960 0.001 0.000 0.218 93 G C 1.172 176.087 174.900 0.025 0.000 1.130 93 G CA 0.457 45.592 45.100 0.059 0.000 0.784 93 G HN 0.546 nan 8.290 nan 0.000 0.543 94 G N -0.733 108.059 108.800 -0.014 0.000 2.157 94 G HA2 -0.235 3.726 3.960 0.001 0.000 0.239 94 G HA3 -0.235 3.726 3.960 0.001 0.000 0.239 94 G C 0.259 175.161 174.900 0.004 0.000 0.982 94 G CA -0.083 45.008 45.100 -0.016 0.000 0.650 94 G HN 0.346 nan 8.290 nan 0.000 0.527 95 I N 1.852 122.438 120.570 0.027 0.000 2.826 95 I HA 0.041 4.212 4.170 0.001 0.000 0.295 95 I C 1.612 177.751 176.117 0.037 0.000 1.213 95 I CA 0.273 61.611 61.300 0.063 0.000 1.436 95 I CB 0.443 38.500 38.000 0.096 0.000 1.348 95 I HN 0.194 nan 8.210 nan 0.000 0.570 96 N N 4.216 122.947 118.700 0.051 0.000 2.207 96 N HA -0.065 4.675 4.740 0.001 0.000 0.182 96 N C 0.475 175.999 175.510 0.024 0.000 1.020 96 N CA 0.743 53.814 53.050 0.034 0.000 0.858 96 N CB 0.104 38.615 38.487 0.041 0.000 0.991 96 N HN 0.714 nan 8.380 nan 0.000 0.427 97 E N -0.045 120.165 120.200 0.016 0.000 2.248 97 E HA 0.592 4.942 4.350 0.001 0.000 0.267 97 E C -1.618 175.022 176.600 0.067 0.000 0.877 97 E CA -0.760 55.664 56.400 0.040 0.000 0.759 97 E CB 1.940 31.677 29.700 0.061 0.000 1.182 97 E HN 0.115 nan 8.360 nan 0.000 0.418 98 A N 3.095 125.963 122.820 0.079 0.000 2.305 98 A HA 0.516 4.837 4.320 0.001 0.000 0.322 98 A C -0.834 176.835 177.584 0.141 0.000 1.187 98 A CA -0.688 51.414 52.037 0.109 0.000 0.825 98 A CB 0.544 19.587 19.000 0.071 0.000 1.164 98 A HN 0.717 nan 8.150 nan 0.000 0.498 99 C N 3.469 122.895 119.300 0.209 0.000 2.264 99 C HA 0.566 5.026 4.460 0.001 0.000 0.322 99 C C 0.784 175.977 174.990 0.338 0.000 1.210 99 C CA -0.907 58.265 59.018 0.257 0.000 1.539 99 C CB -0.825 27.131 27.740 0.360 0.000 2.167 99 C HN 0.782 nan 8.230 nan 0.000 0.463 100 V N 1.566 121.623 119.914 0.239 0.000 3.385 100 V HA 0.873 4.993 4.120 0.001 0.000 0.301 100 V C -0.306 176.008 176.094 0.368 0.000 1.082 100 V CA -0.141 62.287 62.300 0.212 0.000 1.085 100 V CB 0.992 32.840 31.823 0.041 0.000 1.152 100 V HN 0.832 nan 8.190 nan 0.000 0.465 104 A N 2.289 125.136 122.820 0.046 0.000 1.970 104 A HA 0.314 4.634 4.320 0.001 0.000 0.216 104 A C 1.323 178.920 177.584 0.023 0.000 1.170 104 A CA 1.322 53.360 52.037 0.001 0.000 0.645 104 A CB -0.624 18.348 19.000 -0.047 0.000 0.816 104 A HN 1.436 nan 8.150 nan 0.000 0.447 105 S N -0.504 115.229 115.700 0.056 0.000 2.523 105 S HA 0.243 4.713 4.470 0.001 0.000 0.275 105 S C 0.785 175.448 174.600 0.104 0.000 1.281 105 S CA 0.087 58.334 58.200 0.078 0.000 1.050 105 S CB 1.261 64.519 63.200 0.097 0.000 0.937 105 S HN 0.398 nan 8.310 nan 0.000 0.492 106 E N 3.571 123.815 120.200 0.073 0.000 2.031 106 E HA -0.087 4.263 4.350 0.001 0.000 0.193 106 E C 1.791 178.434 176.600 0.072 0.000 0.994 106 E CA 2.311 58.745 56.400 0.056 0.000 0.800 106 E CB -0.603 29.119 29.700 0.035 0.000 0.752 106 E HN 0.859 nan 8.360 nan 0.000 0.447 107 T N -0.651 113.962 114.554 0.098 0.000 2.684 107 T HA -0.217 4.134 4.350 0.001 0.000 0.267 107 T C 1.618 176.432 174.700 0.190 0.000 1.036 107 T CA 1.737 63.896 62.100 0.099 0.000 1.148 107 T CB -0.641 68.302 68.868 0.124 0.000 0.863 107 T HN 0.353 nan 8.240 nan 0.000 0.436 108 H N 1.407 120.609 119.070 0.221 0.000 2.353 108 H HA 0.028 4.585 4.556 0.001 0.000 0.300 108 H C 2.323 177.734 175.328 0.139 0.000 1.090 108 H CA 1.801 58.005 56.048 0.259 0.000 1.327 108 H CB -0.471 29.361 29.762 0.117 0.000 1.383 108 H HN 0.335 nan 8.280 nan 0.000 0.508 109 N N 0.002 118.734 118.700 0.053 0.000 2.039 109 N HA -0.220 4.520 4.740 0.001 0.000 0.193 109 N C 2.200 177.671 175.510 -0.066 0.000 1.044 109 N CA 1.246 54.276 53.050 -0.033 0.000 0.847 109 N CB -0.129 38.370 38.487 0.021 0.000 1.030 109 N HN 0.317 nan 8.380 nan 0.000 0.422 110 R N 1.317 121.799 120.500 -0.031 0.000 2.159 110 R HA -0.065 4.275 4.340 0.001 0.000 0.237 110 R C 0.876 177.136 176.300 -0.067 0.000 1.131 110 R CA 1.281 57.352 56.100 -0.047 0.000 0.982 110 R CB 0.019 30.299 30.300 -0.032 0.000 0.868 110 R HN 0.009 nan 8.270 nan 0.000 0.453 111 K N -0.373 119.986 120.400 -0.069 0.000 3.016 111 K HA 0.151 4.472 4.320 0.001 0.000 0.226 111 K C -0.527 176.031 176.600 -0.070 0.000 1.245 111 K CA -0.063 56.184 56.287 -0.067 0.000 1.174 111 K CB -0.071 32.355 32.500 -0.123 0.000 1.572 111 K HN 0.260 nan 8.250 nan 0.000 0.462 112 N N -0.381 118.243 118.700 -0.127 0.000 2.378 112 N HA 0.015 4.755 4.740 0.001 0.000 0.317 112 N C 0.112 175.515 175.510 -0.180 0.000 0.705 112 N CA 0.093 53.046 53.050 -0.161 0.000 0.671 112 N CB 0.325 38.622 38.487 -0.316 0.000 2.307 112 N HN 0.142 nan 8.380 nan 0.000 1.211 113 I N 1.466 121.937 120.570 -0.165 0.000 4.225 113 I HA 0.302 4.472 4.170 0.001 0.000 0.327 113 I C -0.427 175.582 176.117 -0.180 0.000 1.422 113 I CA 0.197 61.380 61.300 -0.194 0.000 1.150 113 I CB 0.195 38.132 38.000 -0.105 0.000 1.192 113 I HN 0.127 nan 8.210 nan 0.000 0.440 114 N N 3.120 121.735 118.700 -0.142 0.000 2.607 114 N HA -0.228 4.513 4.740 0.001 0.000 0.285 114 N C -0.930 174.535 175.510 -0.075 0.000 1.151 114 N CA 1.071 54.064 53.050 -0.095 0.000 0.749 114 N CB -0.442 37.993 38.487 -0.086 0.000 0.923 114 N HN 0.499 nan 8.380 nan 0.000 0.552 115 K N 0.096 120.459 120.400 -0.062 0.000 2.600 115 K HA 0.106 4.427 4.320 0.001 0.000 0.262 115 K C -0.391 176.190 176.600 -0.032 0.000 0.935 115 K CA -0.583 55.676 56.287 -0.046 0.000 0.866 115 K CB 1.018 33.484 32.500 -0.056 0.000 1.354 115 K HN 0.344 nan 8.250 nan 0.000 0.419 116 S N -0.019 115.668 115.700 -0.021 0.000 2.584 116 S HA -0.003 4.467 4.470 0.001 0.000 0.270 116 S C 1.507 176.106 174.600 -0.001 0.000 1.346 116 S CA 0.538 58.733 58.200 -0.009 0.000 1.018 116 S CB 0.915 64.111 63.200 -0.007 0.000 0.899 116 S HN 0.750 nan 8.310 nan 0.000 0.542 117 T N -0.085 114.474 114.554 0.008 0.000 2.699 117 T HA -0.226 4.125 4.350 0.001 0.000 0.268 117 T C 2.057 176.774 174.700 0.028 0.000 1.036 117 T CA 1.814 63.923 62.100 0.015 0.000 1.147 117 T CB -1.489 67.388 68.868 0.016 0.000 0.862 117 T HN 0.938 nan 8.240 nan 0.000 0.446 118 S N 2.037 117.754 115.700 0.028 0.000 2.348 118 S HA -0.162 4.308 4.470 0.001 0.000 0.221 118 S C 2.013 176.651 174.600 0.063 0.000 1.033 118 S CA 1.194 59.422 58.200 0.048 0.000 1.010 118 S CB -0.693 62.523 63.200 0.026 0.000 0.891 118 S HN 0.691 nan 8.310 nan 0.000 0.442 119 E N 1.386 121.602 120.200 0.027 0.000 2.049 119 E HA -0.113 4.238 4.350 0.001 0.000 0.198 119 E C 2.421 179.053 176.600 0.053 0.000 1.007 119 E CA 1.530 57.946 56.400 0.026 0.000 0.809 119 E CB -0.349 29.346 29.700 -0.008 0.000 0.749 119 E HN 0.552 nan 8.360 nan 0.000 0.450 120 S N 0.887 116.597 115.700 0.017 0.000 2.356 120 S HA -0.156 4.315 4.470 0.001 0.000 0.223 120 S C 1.933 176.555 174.600 0.036 0.000 1.032 120 S CA 0.752 58.944 58.200 -0.012 0.000 1.005 120 S CB -0.283 62.890 63.200 -0.044 0.000 0.867 120 S HN 0.134 nan 8.310 nan 0.000 0.449 121 L N 1.863 123.142 121.223 0.092 0.000 2.013 121 L HA -0.202 4.138 4.340 0.001 0.000 0.212 121 L C 2.255 179.249 176.870 0.208 0.000 1.073 121 L CA 2.018 56.980 54.840 0.204 0.000 0.753 121 L CB -0.776 41.408 42.059 0.208 0.000 0.890 121 L HN 0.463 nan 8.230 nan 0.000 0.432 122 H N -0.719 118.375 119.070 0.039 0.000 2.387 122 H HA -0.140 4.416 4.556 0.001 0.000 0.299 122 H C 2.135 177.394 175.328 -0.115 0.000 1.090 122 H CA 1.975 57.992 56.048 -0.052 0.000 1.332 122 H CB 0.310 30.050 29.762 -0.036 0.000 1.386 122 H HN 0.295 nan 8.280 nan 0.000 0.516 123 I N 1.217 121.763 120.570 -0.040 0.000 2.090 123 I HA -0.284 3.887 4.170 0.001 0.000 0.236 123 I C 2.919 178.932 176.117 -0.174 0.000 1.064 123 I CA 0.786 62.021 61.300 -0.109 0.000 1.324 123 I CB -1.388 36.566 38.000 -0.077 0.000 1.044 123 I HN 0.270 nan 8.210 nan 0.000 0.399 124 L N 0.589 121.743 121.223 -0.116 0.000 2.051 124 L HA -0.282 4.058 4.340 0.001 0.000 0.214 124 L C 2.663 179.415 176.870 -0.197 0.000 1.076 124 L CA 1.722 56.512 54.840 -0.083 0.000 0.758 124 L CB -0.904 41.183 42.059 0.047 0.000 0.890 124 L HN 0.343 nan 8.230 nan 0.000 0.433 125 K N -0.098 120.020 120.400 -0.471 0.000 2.000 125 K HA -0.270 4.050 4.320 0.001 0.000 0.218 125 K C 2.241 178.471 176.600 -0.617 0.000 1.053 125 K CA 1.923 57.517 56.287 -1.155 0.000 0.946 125 K CB -0.023 31.640 32.500 -1.396 0.000 0.723 125 K HN 0.251 nan 8.250 nan 0.000 0.446 126 Q N 0.071 119.584 119.800 -0.479 0.000 2.187 126 Q HA -0.041 4.300 4.340 0.001 0.000 0.199 126 Q C 2.233 178.110 176.000 -0.206 0.000 0.957 126 Q CA 0.842 56.453 55.803 -0.321 0.000 0.857 126 Q CB -0.039 28.514 28.738 -0.308 0.000 0.929 126 Q HN 0.229 nan 8.270 nan 0.000 0.453 127 V N 2.031 121.836 119.914 -0.183 0.000 2.490 127 V HA -0.252 3.868 4.120 0.001 0.000 0.250 127 V C 2.134 178.177 176.094 -0.084 0.000 1.061 127 V CA 1.898 64.132 62.300 -0.111 0.000 1.064 127 V CB -0.682 31.086 31.823 -0.092 0.000 0.670 127 V HN 0.385 nan 8.190 nan 0.000 0.461 128 N N 0.782 119.425 118.700 -0.096 0.000 2.171 128 N HA -0.176 4.565 4.740 0.001 0.000 0.184 128 N C 1.821 177.298 175.510 -0.055 0.000 1.021 128 N CA 1.585 54.607 53.050 -0.048 0.000 0.854 128 N CB -0.392 38.090 38.487 -0.009 0.000 0.994 128 N HN 0.425 nan 8.380 nan 0.000 0.426 129 N N 0.457 119.098 118.700 -0.099 0.000 2.043 129 N HA -0.173 4.567 4.740 0.001 0.000 0.193 129 N C 0.486 175.959 175.510 -0.062 0.000 1.037 129 N CA 1.636 54.636 53.050 -0.084 0.000 0.851 129 N CB -0.304 38.108 38.487 -0.125 0.000 1.027 129 N HN 0.313 nan 8.380 nan 0.000 0.422 130 D N 0.585 120.943 120.400 -0.070 0.000 2.178 130 D HA -0.048 4.592 4.640 0.001 0.000 0.202 130 D C 1.848 178.124 176.300 -0.041 0.000 0.974 130 D CA 0.924 54.891 54.000 -0.054 0.000 0.841 130 D CB -0.419 40.345 40.800 -0.059 0.000 0.953 130 D HN 0.388 nan 8.370 nan 0.000 0.478 131 A N 1.173 123.970 122.820 -0.037 0.000 1.845 131 A HA -0.243 4.078 4.320 0.001 0.000 0.215 131 A C 2.146 179.721 177.584 -0.015 0.000 1.195 131 A CA 1.510 53.533 52.037 -0.024 0.000 0.616 131 A CB -0.712 18.281 19.000 -0.012 0.000 0.832 131 A HN 0.196 nan 8.150 nan 0.000 0.443 132 Q N -0.683 119.111 119.800 -0.011 0.000 2.084 132 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 132 Q C 2.101 178.097 176.000 -0.008 0.000 0.978 132 Q CA 1.622 57.423 55.803 -0.003 0.000 0.844 132 Q CB -0.252 28.488 28.738 0.004 0.000 0.898 132 Q HN 0.684 nan 8.270 nan 0.000 0.426 133 K N 0.440 120.831 120.400 -0.016 0.000 2.360 133 K HA -0.097 4.224 4.320 0.001 0.000 0.201 133 K C 1.211 177.801 176.600 -0.016 0.000 1.046 133 K CA 0.953 57.230 56.287 -0.017 0.000 0.940 133 K CB 0.041 32.527 32.500 -0.024 0.000 0.748 133 K HN 0.147 nan 8.250 nan 0.000 0.465 134 A N 0.901 123.710 122.820 -0.018 0.000 2.379 134 A HA 0.111 4.431 4.320 0.001 0.000 0.236 134 A C -0.365 177.212 177.584 -0.013 0.000 1.272 134 A CA -0.250 51.776 52.037 -0.019 0.000 0.886 134 A CB 0.009 18.993 19.000 -0.027 0.000 0.962 134 A HN 0.485 nan 8.150 nan 0.000 0.504 135 N N -1.234 117.462 118.700 -0.007 0.000 2.756 135 N HA -0.141 4.599 4.740 0.001 0.000 0.248 135 N C -0.953 174.559 175.510 0.002 0.000 1.062 135 N CA 0.698 53.748 53.050 -0.001 0.000 0.696 135 N CB -1.255 37.231 38.487 -0.002 0.000 0.946 135 N HN 0.396 nan 8.380 nan 0.000 0.548 136 L N 0.878 122.103 121.223 0.003 0.000 2.362 136 L HA 0.417 4.758 4.340 0.001 0.000 0.275 136 L C 0.540 177.421 176.870 0.019 0.000 0.998 136 L CA -0.388 54.458 54.840 0.009 0.000 0.820 136 L CB 1.791 43.851 42.059 0.001 0.000 1.270 136 L HN 0.242 nan 8.230 nan 0.000 0.415 137 T N -0.175 114.397 114.554 0.029 0.000 2.884 137 T HA 0.550 4.901 4.350 0.001 0.000 0.298 137 T C 0.251 174.979 174.700 0.046 0.000 0.998 137 T CA -0.363 61.760 62.100 0.038 0.000 1.124 137 T CB 0.632 69.530 68.868 0.049 0.000 0.931 137 T HN 0.723 nan 8.240 nan 0.000 0.531 138 T N 0.555 115.133 114.554 0.040 0.000 2.918 138 T HA 0.690 5.040 4.350 0.001 0.000 0.286 138 T C -0.518 174.196 174.700 0.023 0.000 1.026 138 T CA -1.197 60.926 62.100 0.039 0.000 1.031 138 T CB 1.842 70.727 68.868 0.029 0.000 1.046 138 T HN 0.897 nan 8.240 nan 0.000 0.479 139 R N 0.458 120.969 120.500 0.018 0.000 2.626 139 R HA 0.655 4.996 4.340 0.001 0.000 0.274 139 R C -1.647 174.620 176.300 -0.055 0.000 1.031 139 R CA -0.766 55.305 56.100 -0.048 0.000 0.898 139 R CB 1.991 32.267 30.300 -0.040 0.000 1.222 139 R HN 0.981 nan 8.270 nan 0.000 0.455 140 A N 3.012 125.742 122.820 -0.150 0.000 2.324 140 A HA 0.532 4.853 4.320 0.001 0.000 0.330 140 A C -1.732 175.773 177.584 -0.131 0.000 1.165 140 A CA -0.412 51.565 52.037 -0.101 0.000 0.813 140 A CB 0.830 19.721 19.000 -0.182 0.000 1.197 140 A HN 0.659 nan 8.150 nan 0.000 0.484 141 Y N 2.028 122.347 120.300 0.032 0.000 2.712 141 Y HA 0.352 4.902 4.550 0.001 0.000 0.328 141 Y C -0.197 175.730 175.900 0.046 0.000 0.995 141 Y CA -0.424 57.710 58.100 0.056 0.000 1.283 141 Y CB 1.238 39.786 38.460 0.147 0.000 1.092 141 Y HN 0.619 nan 8.280 nan 0.000 0.519 142 L N 4.459 125.747 121.223 0.108 0.000 2.278 142 L HA 0.368 4.708 4.340 0.001 0.000 0.287 142 L C 0.267 177.174 176.870 0.062 0.000 1.072 142 L CA -0.124 54.740 54.840 0.041 0.000 0.819 142 L CB 0.350 42.357 42.059 -0.087 0.000 1.176 142 L HN 0.611 nan 8.230 nan 0.000 0.435 143 S N 1.627 117.378 115.700 0.085 0.000 2.745 143 S HA 0.280 4.750 4.470 0.001 0.000 0.292 143 S C 0.560 175.140 174.600 -0.032 0.000 1.133 143 S CA 0.047 58.270 58.200 0.038 0.000 0.998 143 S CB 1.639 64.892 63.200 0.089 0.000 1.087 143 S HN 0.732 nan 8.310 nan 0.000 0.551 144 T N -0.253 114.230 114.554 -0.118 0.000 3.996 144 T HA -0.171 4.179 4.350 0.001 0.000 0.348 144 T C 0.682 175.305 174.700 -0.128 0.000 0.757 144 T CA 1.123 63.120 62.100 -0.173 0.000 1.898 144 T CB -2.191 66.516 68.868 -0.269 0.000 1.861 144 T HN 1.676 nan 8.240 nan 0.000 0.821 145 V N -2.416 117.398 119.914 -0.167 0.000 3.129 145 V HA 0.351 4.472 4.120 0.001 0.000 0.259 145 V C 1.324 177.164 176.094 -0.423 0.000 1.116 145 V CA 0.963 63.070 62.300 -0.321 0.000 1.127 145 V CB -0.428 31.107 31.823 -0.480 0.000 0.742 145 V HN 0.506 nan 8.190 nan 0.000 0.474 146 F N 2.347 122.282 119.950 -0.024 0.000 2.850 146 F HA 0.788 5.315 4.527 0.001 0.000 0.306 146 F C 1.055 176.843 175.800 -0.020 0.000 1.162 146 F CA -0.162 57.842 58.000 0.006 0.000 1.327 146 F CB 0.433 39.465 39.000 0.054 0.000 0.953 146 F HN 0.450 nan 8.300 nan 0.000 0.507 147 G N -0.253 108.582 108.800 0.060 0.000 2.592 147 G HA2 0.050 4.011 3.960 0.001 0.000 0.685 147 G HA3 0.050 4.011 3.960 0.001 0.000 0.685 147 G C -1.629 173.217 174.900 -0.091 0.000 1.278 147 G CA -1.248 43.856 45.100 0.008 0.000 0.822 147 G HN 0.279 nan 8.290 nan 0.000 0.652 148 C N 4.341 123.569 119.300 -0.119 0.000 2.435 148 C HA 0.892 5.353 4.460 0.001 0.000 0.333 148 C C -0.672 174.124 174.990 -0.323 0.000 1.202 148 C CA -1.490 57.392 59.018 -0.227 0.000 1.830 148 C CB 1.620 29.299 27.740 -0.102 0.000 2.326 148 C HN 0.693 nan 8.230 nan 0.000 0.507 149 P HA -0.027 nan 4.420 nan 0.000 0.229 149 P C 0.418 177.431 177.300 -0.480 0.000 1.160 149 P CA 1.520 64.047 63.100 -0.956 0.000 0.777 149 P CB 0.131 30.821 31.700 -1.684 0.000 0.814 150 Y N 0.391 120.637 120.300 -0.090 0.000 2.447 150 Y HA 0.196 4.746 4.550 0.001 0.000 0.286 150 Y C 2.477 178.385 175.900 0.013 0.000 1.153 150 Y CA -0.050 58.055 58.100 0.008 0.000 1.241 150 Y CB -0.356 38.126 38.460 0.037 0.000 1.284 150 Y HN -0.164 nan 8.280 nan 0.000 0.520 151 E N 0.566 120.868 120.200 0.170 0.000 2.481 151 E HA -0.072 4.278 4.350 0.001 0.000 0.195 151 E C 0.728 177.360 176.600 0.054 0.000 1.047 151 E CA 0.439 56.898 56.400 0.098 0.000 0.867 151 E CB 0.190 29.938 29.700 0.081 0.000 0.858 151 E HN 0.162 nan 8.360 nan 0.000 0.513 152 K N 0.641 121.056 120.400 0.025 0.000 11.088 152 K HA -0.231 4.089 4.320 0.001 0.000 0.518 152 K C 0.035 176.642 176.600 0.012 0.000 0.411 152 K CA 2.160 58.455 56.287 0.014 0.000 1.873 152 K CB -1.085 31.442 32.500 0.044 0.000 0.794 152 K HN 0.200 nan 8.250 nan 0.000 1.246 153 D N 0.131 120.547 120.400 0.026 0.000 2.302 153 D HA 0.360 5.000 4.640 0.001 0.000 0.248 153 D C -0.917 175.394 176.300 0.018 0.000 1.094 153 D CA 0.091 54.107 54.000 0.027 0.000 0.897 153 D CB 0.944 41.763 40.800 0.032 0.000 1.200 153 D HN 0.085 nan 8.370 nan 0.000 0.429 154 V N 5.332 125.253 119.914 0.013 0.000 2.482 154 V HA 0.264 4.385 4.120 0.001 0.000 0.295 154 V C -1.967 174.126 176.094 -0.002 0.000 1.026 154 V CA -1.309 60.991 62.300 -0.001 0.000 0.856 154 V CB 1.667 33.475 31.823 -0.025 0.000 1.001 154 V HN 0.533 nan 8.190 nan 0.000 0.424 155 P HA 0.148 nan 4.420 nan 0.000 0.267 155 P C 0.899 178.195 177.300 -0.006 0.000 1.200 155 P CA -0.184 62.919 63.100 0.005 0.000 0.772 155 P CB 1.431 33.137 31.700 0.009 0.000 0.855 156 I N 2.181 122.752 120.570 0.001 0.000 2.394 156 I HA -0.182 3.988 4.170 0.001 0.000 0.251 156 I C 1.634 177.755 176.117 0.006 0.000 1.136 156 I CA 1.482 62.781 61.300 -0.003 0.000 1.425 156 I CB -0.940 37.070 38.000 0.016 0.000 1.079 156 I HN 0.351 nan 8.210 nan 0.000 0.425 157 E N 0.026 120.233 120.200 0.012 0.000 2.160 157 E HA -0.284 4.066 4.350 0.001 0.000 0.195 157 E C 1.979 178.588 176.600 0.014 0.000 0.991 157 E CA 1.029 57.440 56.400 0.018 0.000 0.810 157 E CB -0.214 29.495 29.700 0.015 0.000 0.742 157 E HN 0.390 nan 8.360 nan 0.000 0.466 158 Q N 0.380 120.180 119.800 0.001 0.000 2.016 158 Q HA -0.103 4.237 4.340 0.001 0.000 0.200 158 Q C 2.107 178.094 176.000 -0.022 0.000 0.978 158 Q CA 1.397 57.195 55.803 -0.008 0.000 0.833 158 Q CB -0.318 28.413 28.738 -0.013 0.000 0.895 158 Q HN 0.222 nan 8.270 nan 0.000 0.427 159 V N 0.844 120.734 119.914 -0.040 0.000 2.252 159 V HA -0.294 3.827 4.120 0.001 0.000 0.249 159 V C 2.265 178.338 176.094 -0.035 0.000 1.056 159 V CA 1.733 63.991 62.300 -0.071 0.000 1.022 159 V CB -0.782 30.977 31.823 -0.108 0.000 0.641 159 V HN 0.376 nan 8.190 nan 0.000 0.445 160 I N -0.060 120.534 120.570 0.039 0.000 2.127 160 I HA -0.270 3.900 4.170 0.001 0.000 0.241 160 I C 2.584 178.784 176.117 0.138 0.000 1.075 160 I CA 1.980 63.377 61.300 0.160 0.000 1.334 160 I CB -1.337 36.754 38.000 0.150 0.000 1.040 160 I HN 0.346 nan 8.210 nan 0.000 0.405 161 R N 1.053 121.591 120.500 0.063 0.000 2.132 161 R HA -0.211 4.130 4.340 0.001 0.000 0.233 161 R C 2.522 178.821 176.300 -0.002 0.000 1.125 161 R CA 1.913 58.034 56.100 0.036 0.000 0.914 161 R CB -0.444 29.865 30.300 0.015 0.000 0.845 161 R HN 0.273 nan 8.270 nan 0.000 0.431 162 L N 0.129 121.327 121.223 -0.042 0.000 1.990 162 L HA -0.230 4.111 4.340 0.001 0.000 0.213 162 L C 2.622 179.389 176.870 -0.172 0.000 1.072 162 L CA 1.753 56.532 54.840 -0.102 0.000 0.755 162 L CB -0.550 41.452 42.059 -0.095 0.000 0.889 162 L HN 0.299 nan 8.230 nan 0.000 0.432 163 S N -0.582 115.010 115.700 -0.180 0.000 2.387 163 S HA -0.225 4.245 4.470 0.001 0.000 0.230 163 S C 1.835 176.334 174.600 -0.168 0.000 1.035 163 S CA 1.434 59.434 58.200 -0.333 0.000 1.014 163 S CB -0.286 62.601 63.200 -0.522 0.000 0.836 163 S HN 0.442 nan 8.310 nan 0.000 0.466 164 E N 0.969 121.228 120.200 0.098 0.000 2.072 164 E HA -0.098 4.252 4.350 0.001 0.000 0.191 164 E C 2.461 179.068 176.600 0.012 0.000 0.985 164 E CA 1.000 57.563 56.400 0.272 0.000 0.801 164 E CB -0.265 29.577 29.700 0.237 0.000 0.750 164 E HN 0.518 nan 8.360 nan 0.000 0.452 165 A N 1.753 124.470 122.820 -0.171 0.000 1.845 165 A HA -0.181 4.139 4.320 0.001 0.000 0.215 165 A C 2.174 179.221 177.584 -0.894 0.000 1.195 165 A CA 1.020 52.772 52.037 -0.474 0.000 0.616 165 A CB -0.635 18.100 19.000 -0.443 0.000 0.832 165 A HN 0.121 nan 8.150 nan 0.000 0.443 166 L N -1.498 119.299 121.223 -0.709 0.000 1.997 166 L HA -0.211 4.130 4.340 0.001 0.000 0.216 166 L C 2.494 179.088 176.870 -0.461 0.000 1.074 166 L CA 1.979 56.421 54.840 -0.663 0.000 0.763 166 L CB -1.862 39.874 42.059 -0.539 0.000 0.890 166 L HN 0.423 nan 8.230 nan 0.000 0.434 167 F N 0.227 120.026 119.950 -0.252 0.000 2.234 167 F HA -0.155 4.372 4.527 0.001 0.000 0.299 167 F C 2.643 178.413 175.800 -0.051 0.000 1.087 167 F CA 1.180 59.116 58.000 -0.107 0.000 1.340 167 F CB -0.410 38.573 39.000 -0.027 0.000 1.031 167 F HN 0.274 nan 8.300 nan 0.000 0.500 168 E N -0.042 120.199 120.200 0.069 0.000 2.204 168 E HA -0.204 4.147 4.350 0.001 0.000 0.195 168 E C 2.223 178.951 176.600 0.213 0.000 0.990 168 E CA 1.010 57.464 56.400 0.090 0.000 0.821 168 E CB -0.313 29.402 29.700 0.025 0.000 0.750 168 E HN 0.467 nan 8.360 nan 0.000 0.477 169 F N -0.496 119.476 119.950 0.037 0.000 2.234 169 F HA -0.010 4.517 4.527 0.001 0.000 0.299 169 F C 1.794 177.601 175.800 0.012 0.000 1.087 169 F CA 0.430 58.432 58.000 0.003 0.000 1.340 169 F CB 0.323 39.301 39.000 -0.035 0.000 1.031 169 F HN 0.317 nan 8.300 nan 0.000 0.500 170 G N 0.933 109.864 108.800 0.218 0.000 2.183 170 G HA2 -0.194 3.767 3.960 0.001 0.000 0.168 170 G HA3 -0.194 3.767 3.960 0.001 0.000 0.168 170 G C 0.281 175.249 174.900 0.114 0.000 1.008 170 G CA -0.090 45.098 45.100 0.147 0.000 0.677 170 G HN 0.338 nan 8.290 nan 0.000 0.498 171 I N -0.895 119.726 120.570 0.086 0.000 3.161 171 I HA 0.530 4.700 4.170 0.001 0.000 0.284 171 I C 1.233 177.384 176.117 0.058 0.000 1.252 171 I CA 0.528 61.834 61.300 0.011 0.000 1.374 171 I CB 0.618 38.534 38.000 -0.140 0.000 1.359 171 I HN -0.084 nan 8.210 nan 0.000 0.606 172 S N 0.913 116.631 115.700 0.030 0.000 2.497 172 S HA 0.138 4.608 4.470 0.001 0.000 0.221 172 S C 0.283 174.930 174.600 0.079 0.000 1.037 172 S CA 0.180 58.423 58.200 0.072 0.000 0.920 172 S CB -0.032 63.193 63.200 0.043 0.000 0.800 172 S HN 0.785 nan 8.310 nan 0.000 0.505 173 E N 0.345 120.526 120.200 -0.032 0.000 2.321 173 E HA 0.406 4.756 4.350 0.001 0.000 0.281 173 E C -1.954 174.492 176.600 -0.258 0.000 0.910 173 E CA -0.363 55.989 56.400 -0.080 0.000 0.770 173 E CB 1.447 31.073 29.700 -0.124 0.000 1.225 173 E HN 0.075 nan 8.360 nan 0.000 0.417 174 L N 3.701 124.741 121.223 -0.305 0.000 2.276 174 L HA 0.433 4.774 4.340 0.001 0.000 0.286 174 L C -0.683 176.002 176.870 -0.309 0.000 1.024 174 L CA -0.308 54.272 54.840 -0.434 0.000 0.826 174 L CB 1.418 43.065 42.059 -0.685 0.000 1.211 174 L HN 0.449 nan 8.230 nan 0.000 0.422 175 S N 6.227 121.717 115.700 -0.351 0.000 2.399 175 S HA 0.458 4.928 4.470 0.001 0.000 0.301 175 S C -0.269 174.221 174.600 -0.184 0.000 1.093 175 S CA -0.692 57.303 58.200 -0.340 0.000 1.077 175 S CB 0.022 62.850 63.200 -0.620 0.000 0.980 175 S HN 0.521 nan 8.310 nan 0.000 0.494 176 L N 4.805 125.935 121.223 -0.156 0.000 2.331 176 L HA 0.625 4.965 4.340 0.001 0.000 0.278 176 L C 0.993 177.835 176.870 -0.046 0.000 1.106 176 L CA -0.561 54.208 54.840 -0.118 0.000 0.824 176 L CB 0.791 42.753 42.059 -0.161 0.000 1.142 176 L HN 0.685 nan 8.230 nan 0.000 0.443 177 G N 0.606 109.401 108.800 -0.009 0.000 2.533 177 G HA2 0.383 4.344 3.960 0.001 0.000 0.304 177 G HA3 0.383 4.344 3.960 0.001 0.000 0.304 177 G C -1.564 173.364 174.900 0.046 0.000 1.263 177 G CA -0.279 44.812 45.100 -0.015 0.000 0.964 177 G HN 0.521 nan 8.290 nan 0.000 0.479 178 D N 0.656 121.050 120.400 -0.011 0.000 2.505 178 D HA 0.315 4.956 4.640 0.001 0.000 0.242 178 D C 1.574 177.764 176.300 -0.183 0.000 1.136 178 D CA -0.341 53.721 54.000 0.104 0.000 0.954 178 D CB 0.565 41.501 40.800 0.227 0.000 1.002 178 D HN 0.143 nan 8.370 nan 0.000 0.512 179 T N 2.829 117.276 114.554 -0.178 0.000 2.569 179 T HA -0.156 4.194 4.350 0.001 0.000 0.263 179 T C 1.982 176.696 174.700 0.024 0.000 1.074 179 T CA 1.393 63.396 62.100 -0.161 0.000 1.176 179 T CB -0.157 68.566 68.868 -0.241 0.000 0.863 179 T HN 0.603 nan 8.240 nan 0.000 0.410 180 I N 0.956 121.481 120.570 -0.075 0.000 2.423 180 I HA 0.048 4.218 4.170 0.001 0.000 0.254 180 I C 1.700 177.889 176.117 0.120 0.000 1.151 180 I CA 1.679 62.971 61.300 -0.013 0.000 1.421 180 I CB -2.045 35.873 38.000 -0.136 0.000 1.079 180 I HN 0.612 nan 8.210 nan 0.000 0.431 181 G N 1.002 109.869 108.800 0.111 0.000 2.165 181 G HA2 -0.084 3.876 3.960 0.001 0.000 0.226 181 G HA3 -0.084 3.876 3.960 0.001 0.000 0.226 181 G C 0.484 175.429 174.900 0.074 0.000 1.035 181 G CA 0.255 45.434 45.100 0.131 0.000 0.744 181 G HN 1.207 nan 8.290 nan 0.000 0.501 182 A N -0.628 122.228 122.820 0.060 0.000 3.154 182 A HA 0.884 5.205 4.320 0.001 0.000 0.310 182 A C 0.721 178.312 177.584 0.011 0.000 1.093 182 A CA 1.018 53.077 52.037 0.038 0.000 1.006 182 A CB -0.025 19.009 19.000 0.057 0.000 1.084 182 A HN 2.034 nan 8.150 nan 0.000 0.549 183 A N 1.617 124.399 122.820 -0.063 0.000 2.340 183 A HA 0.750 5.070 4.320 0.001 0.000 0.331 183 A C -0.221 177.242 177.584 -0.203 0.000 1.140 183 A CA -0.796 51.132 52.037 -0.181 0.000 0.801 183 A CB 0.827 19.529 19.000 -0.498 0.000 1.234 183 A HN 0.696 nan 8.150 nan 0.000 0.469 184 N N 1.403 120.002 118.700 -0.169 0.000 2.312 184 N HA 0.398 5.138 4.740 0.001 0.000 0.296 184 N C -2.779 172.641 175.510 -0.150 0.000 1.193 184 N CA -1.773 51.191 53.050 -0.144 0.000 0.773 184 N CB 1.620 40.064 38.487 -0.070 0.000 1.435 184 N HN 0.063 nan 8.380 nan 0.000 0.484 185 P HA -0.158 nan 4.420 nan 0.000 0.218 185 P C 1.108 178.388 177.300 -0.033 0.000 1.146 185 P CA 1.952 64.995 63.100 -0.095 0.000 0.820 185 P CB 0.118 31.774 31.700 -0.074 0.000 0.778 186 A N -0.799 122.009 122.820 -0.020 0.000 1.897 186 A HA -0.206 4.115 4.320 0.001 0.000 0.215 186 A C 2.369 179.979 177.584 0.043 0.000 1.181 186 A CA 1.307 53.352 52.037 0.013 0.000 0.620 186 A CB -1.207 17.800 19.000 0.012 0.000 0.821 186 A HN 0.140 nan 8.150 nan 0.000 0.443 187 Q N 0.086 119.911 119.800 0.042 0.000 2.079 187 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 187 Q C 2.046 178.165 176.000 0.199 0.000 0.974 187 Q CA 2.183 58.054 55.803 0.114 0.000 0.840 187 Q CB -0.283 28.523 28.738 0.113 0.000 0.898 187 Q HN 0.669 nan 8.270 nan 0.000 0.430 188 V N -1.748 118.228 119.914 0.104 0.000 2.759 188 V HA -0.171 3.949 4.120 0.001 0.000 0.256 188 V C 1.790 178.020 176.094 0.227 0.000 1.080 188 V CA 2.118 64.549 62.300 0.218 0.000 1.101 188 V CB -0.517 31.343 31.823 0.061 0.000 0.698 188 V HN 0.345 nan 8.190 nan 0.000 0.477 189 E N 1.379 121.663 120.200 0.140 0.000 2.086 189 E HA -0.158 4.192 4.350 0.001 0.000 0.190 189 E C 2.345 179.016 176.600 0.118 0.000 0.975 189 E CA 1.506 57.977 56.400 0.118 0.000 0.813 189 E CB -0.114 29.631 29.700 0.075 0.000 0.768 189 E HN 0.850 nan 8.360 nan 0.000 0.457 190 T N -1.495 113.129 114.554 0.116 0.000 2.821 190 T HA -0.068 4.282 4.350 0.001 0.000 0.267 190 T C 1.995 176.765 174.700 0.117 0.000 1.046 190 T CA 1.140 63.300 62.100 0.099 0.000 1.139 190 T CB -0.446 68.473 68.868 0.086 0.000 0.871 190 T HN -0.007 nan 8.240 nan 0.000 0.454 191 V N 1.783 121.800 119.914 0.172 0.000 2.237 191 V HA -0.032 4.088 4.120 0.001 0.000 0.245 191 V C 2.827 179.007 176.094 0.144 0.000 1.046 191 V CA 1.673 64.069 62.300 0.160 0.000 1.007 191 V CB -0.735 31.238 31.823 0.250 0.000 0.638 191 V HN 0.457 nan 8.190 nan 0.000 0.445 192 L N -0.199 121.139 121.223 0.192 0.000 2.265 192 L HA -0.184 4.156 4.340 0.001 0.000 0.215 192 L C 2.520 179.460 176.870 0.117 0.000 1.117 192 L CA 1.318 56.254 54.840 0.160 0.000 0.782 192 L CB -0.441 41.730 42.059 0.187 0.000 0.914 192 L HN 0.407 nan 8.230 nan 0.000 0.441 193 E N 0.526 120.787 120.200 0.103 0.000 2.047 193 E HA -0.185 4.165 4.350 0.001 0.000 0.191 193 E C 2.185 178.820 176.600 0.059 0.000 0.987 193 E CA 1.470 57.913 56.400 0.071 0.000 0.799 193 E CB -0.041 29.696 29.700 0.061 0.000 0.752 193 E HN 0.370 nan 8.360 nan 0.000 0.449 194 A N -0.012 122.848 122.820 0.067 0.000 1.968 194 A HA -0.037 4.284 4.320 0.001 0.000 0.217 194 A C 2.187 179.822 177.584 0.084 0.000 1.169 194 A CA 0.953 53.024 52.037 0.057 0.000 0.638 194 A CB -0.452 18.582 19.000 0.056 0.000 0.812 194 A HN 0.301 nan 8.150 nan 0.000 0.446 195 L N -0.806 120.497 121.223 0.133 0.000 2.049 195 L HA -0.036 4.304 4.340 0.001 0.000 0.203 195 L C 2.360 179.372 176.870 0.237 0.000 1.074 195 L CA 0.777 55.771 54.840 0.256 0.000 0.749 195 L CB -0.488 41.695 42.059 0.207 0.000 0.907 195 L HN 0.311 nan 8.230 nan 0.000 0.439 196 L N 0.068 121.375 121.223 0.141 0.000 2.351 196 L HA -0.190 4.151 4.340 0.001 0.000 0.220 196 L C 2.052 178.929 176.870 0.011 0.000 1.127 196 L CA 0.695 55.587 54.840 0.086 0.000 0.786 196 L CB -0.565 41.532 42.059 0.064 0.000 0.914 196 L HN 0.257 nan 8.230 nan 0.000 0.443 197 A N -0.763 122.048 122.820 -0.014 0.000 2.359 197 A HA 0.088 4.409 4.320 0.001 0.000 0.240 197 A C 1.921 179.397 177.584 -0.181 0.000 1.306 197 A CA 0.227 52.220 52.037 -0.073 0.000 0.898 197 A CB -0.286 18.685 19.000 -0.048 0.000 0.956 197 A HN 0.423 nan 8.150 nan 0.000 0.497 198 R N -2.308 118.009 120.500 -0.305 0.000 2.709 198 R HA 0.276 4.616 4.340 0.001 0.000 0.200 198 R C -1.117 174.628 176.300 -0.926 0.000 0.974 198 R CA 0.155 55.849 56.100 -0.677 0.000 1.416 198 R CB 0.651 30.359 30.300 -0.988 0.000 1.709 198 R HN 0.361 nan 8.270 nan 0.000 0.546 199 F N 1.908 121.764 119.950 -0.158 0.000 2.577 199 F HA 0.540 5.067 4.527 0.001 0.000 0.318 199 F C -2.160 173.499 175.800 -0.235 0.000 1.065 199 F CA -2.845 54.973 58.000 -0.303 0.000 0.929 199 F CB 1.118 39.893 39.000 -0.375 0.000 1.237 199 F HN -0.163 nan 8.300 nan 0.000 0.468 200 P HA 0.116 nan 4.420 nan 0.000 0.271 200 P C 0.082 177.363 177.300 -0.032 0.000 1.226 200 P CA 0.074 63.127 63.100 -0.078 0.000 0.765 200 P CB 1.375 33.010 31.700 -0.108 0.000 0.835 201 A N 4.544 127.357 122.820 -0.011 0.000 1.986 201 A HA -0.240 4.081 4.320 0.001 0.000 0.220 201 A C 1.922 179.493 177.584 -0.021 0.000 1.171 201 A CA 1.649 53.686 52.037 -0.001 0.000 0.640 201 A CB -1.242 17.761 19.000 0.005 0.000 0.811 201 A HN 0.647 nan 8.150 nan 0.000 0.451 202 N N -0.575 118.110 118.700 -0.025 0.000 2.364 202 N HA -0.149 4.591 4.740 0.001 0.000 0.183 202 N C 1.002 176.496 175.510 -0.026 0.000 1.022 202 N CA 0.981 54.013 53.050 -0.031 0.000 0.883 202 N CB -0.093 38.379 38.487 -0.024 0.000 0.965 202 N HN 0.652 nan 8.380 nan 0.000 0.438 203 Q N 0.427 120.228 119.800 0.002 0.000 2.201 203 Q HA 0.310 4.651 4.340 0.001 0.000 0.217 203 Q C -0.543 175.533 176.000 0.126 0.000 0.860 203 Q CA 0.073 55.924 55.803 0.079 0.000 0.984 203 Q CB 0.662 29.487 28.738 0.144 0.000 1.095 203 Q HN 0.298 nan 8.270 nan 0.000 0.477 204 I N 0.746 121.322 120.570 0.009 0.000 2.466 204 I HA 0.532 4.702 4.170 0.001 0.000 0.289 204 I C -0.655 175.356 176.117 -0.176 0.000 1.026 204 I CA -0.840 60.434 61.300 -0.042 0.000 1.078 204 I CB 1.817 39.816 38.000 -0.003 0.000 1.249 204 I HN -0.029 nan 8.210 nan 0.000 0.429 205 A N 7.226 129.903 122.820 -0.239 0.000 2.350 205 A HA 0.939 5.260 4.320 0.001 0.000 0.318 205 A C -1.112 176.272 177.584 -0.332 0.000 1.132 205 A CA -0.588 51.239 52.037 -0.350 0.000 0.811 205 A CB 1.479 20.262 19.000 -0.361 0.000 1.313 205 A HN 0.667 nan 8.150 nan 0.000 0.454 206 L N 0.941 121.921 121.223 -0.405 0.000 2.385 206 L HA 0.397 4.737 4.340 0.001 0.000 0.273 206 L C -0.567 176.173 176.870 -0.216 0.000 0.990 206 L CA -0.268 54.357 54.840 -0.360 0.000 0.821 206 L CB 2.021 43.833 42.059 -0.413 0.000 1.279 206 L HN 0.943 nan 8.230 nan 0.000 0.412 207 H N 3.623 122.486 119.070 -0.346 0.000 2.697 207 H HA 0.407 4.964 4.556 0.001 0.000 0.270 207 H C -1.216 173.977 175.328 -0.226 0.000 1.188 207 H CA -0.741 55.222 56.048 -0.143 0.000 1.322 207 H CB 0.614 30.399 29.762 0.037 0.000 1.405 207 H HN 0.323 nan 8.280 nan 0.000 0.502 208 F N 2.136 122.244 119.950 0.263 0.000 2.379 208 F HA 0.267 4.794 4.527 0.001 0.000 0.332 208 F C 0.453 176.345 175.800 0.152 0.000 1.096 208 F CA -0.285 57.776 58.000 0.101 0.000 1.105 208 F CB 1.007 40.063 39.000 0.094 0.000 1.189 208 F HN 0.534 nan 8.300 nan 0.000 0.515 209 H N 1.401 120.604 119.070 0.222 0.000 2.539 209 H HA 0.184 4.740 4.556 0.001 0.000 0.332 209 H C -0.508 174.871 175.328 0.084 0.000 1.031 209 H CA -0.762 55.346 56.048 0.101 0.000 1.206 209 H CB 1.235 31.012 29.762 0.025 0.000 1.446 209 H HN 0.535 nan 8.280 nan 0.000 0.496 210 D N 3.424 123.927 120.400 0.171 0.000 3.134 210 D HA -0.019 4.622 4.640 0.001 0.000 0.248 210 D C 0.560 176.889 176.300 0.049 0.000 1.273 210 D CA -0.338 53.709 54.000 0.079 0.000 0.904 210 D CB 0.149 40.975 40.800 0.044 0.000 1.089 210 D HN 0.412 nan 8.370 nan 0.000 0.478 211 T N 0.380 114.972 114.554 0.064 0.000 2.881 211 T HA -0.134 4.217 4.350 0.001 0.000 0.270 211 T C 1.468 176.183 174.700 0.025 0.000 1.068 211 T CA 0.981 63.103 62.100 0.037 0.000 1.131 211 T CB 0.130 69.035 68.868 0.062 0.000 0.871 211 T HN 0.123 nan 8.240 nan 0.000 0.479 212 R N -0.075 120.439 120.500 0.023 0.000 2.468 212 R HA 0.376 4.716 4.340 0.001 0.000 0.280 212 R C 1.256 177.549 176.300 -0.011 0.000 0.963 212 R CA 0.077 56.179 56.100 0.005 0.000 1.083 212 R CB 0.005 30.307 30.300 0.003 0.000 1.200 212 R HN 0.330 nan 8.270 nan 0.000 0.541 213 G N 0.569 109.364 108.800 -0.007 0.000 2.249 213 G HA2 -0.314 3.647 3.960 0.001 0.000 0.273 213 G HA3 -0.314 3.647 3.960 0.001 0.000 0.273 213 G C 0.547 175.421 174.900 -0.044 0.000 1.036 213 G CA 0.989 46.078 45.100 -0.019 0.000 0.824 213 G HN 0.420 nan 8.290 nan 0.000 0.504 214 T N -4.211 110.303 114.554 -0.066 0.000 3.084 214 T HA 0.654 5.004 4.350 0.001 0.000 0.270 214 T C 2.206 176.786 174.700 -0.200 0.000 1.008 214 T CA 1.084 63.112 62.100 -0.121 0.000 0.900 214 T CB 0.690 69.479 68.868 -0.132 0.000 1.084 214 T HN 1.268 nan 8.240 nan 0.000 0.538 215 A N 2.427 125.161 122.820 -0.143 0.000 1.849 215 A HA 0.017 4.338 4.320 0.001 0.000 0.217 215 A C 2.090 179.535 177.584 -0.231 0.000 1.202 215 A CA 1.543 53.478 52.037 -0.171 0.000 0.629 215 A CB -1.077 17.946 19.000 0.038 0.000 0.834 215 A HN 0.408 nan 8.150 nan 0.000 0.447 216 L N -0.395 120.751 121.223 -0.129 0.000 2.079 216 L HA -0.179 4.162 4.340 0.001 0.000 0.210 216 L C 2.995 179.757 176.870 -0.180 0.000 1.081 216 L CA 1.968 56.726 54.840 -0.137 0.000 0.752 216 L CB -0.985 41.026 42.059 -0.081 0.000 0.896 216 L HN 0.447 nan 8.230 nan 0.000 0.433 217 A N -0.940 121.773 122.820 -0.179 0.000 1.877 217 A HA -0.135 4.186 4.320 0.001 0.000 0.216 217 A C 1.469 178.915 177.584 -0.230 0.000 1.186 217 A CA 1.081 53.018 52.037 -0.167 0.000 0.620 217 A CB -0.624 18.290 19.000 -0.143 0.000 0.822 217 A HN 0.478 nan 8.150 nan 0.000 0.443 221 T N 1.366 115.955 114.554 0.058 0.000 2.684 221 T HA -0.183 4.167 4.350 0.001 0.000 0.267 221 T C 1.897 176.694 174.700 0.163 0.000 1.036 221 T CA 2.359 64.513 62.100 0.090 0.000 1.148 221 T CB -0.333 68.557 68.868 0.037 0.000 0.863 221 T HN 0.661 nan 8.240 nan 0.000 0.436 222 A N 1.150 124.110 122.820 0.233 0.000 1.877 222 A HA 0.025 4.346 4.320 0.001 0.000 0.216 222 A C 2.318 180.121 177.584 0.365 0.000 1.186 222 A CA 1.183 53.439 52.037 0.365 0.000 0.620 222 A CB -0.949 18.439 19.000 0.647 0.000 0.822 222 A HN 0.470 nan 8.150 nan 0.000 0.443 223 L N -0.459 120.985 121.223 0.368 0.000 2.129 223 L HA -0.215 4.125 4.340 0.001 0.000 0.212 223 L C 1.755 178.803 176.870 0.295 0.000 1.087 223 L CA 0.878 55.930 54.840 0.353 0.000 0.757 223 L CB -0.419 41.804 42.059 0.273 0.000 0.896 223 L HN 0.546 nan 8.230 nan 0.000 0.434 227 I N 2.780 123.399 120.570 0.081 0.000 2.815 227 I HA 0.264 4.434 4.170 0.001 0.000 0.291 227 I C 1.633 177.742 176.117 -0.014 0.000 1.209 227 I CA 1.710 62.987 61.300 -0.038 0.000 1.431 227 I CB 1.519 39.442 38.000 -0.128 0.000 1.351 227 I HN 0.217 nan 8.210 nan 0.000 0.585 228 T N 1.919 116.397 114.554 -0.126 0.000 3.209 228 T HA 0.384 4.735 4.350 0.001 0.000 0.295 228 T C -0.166 174.463 174.700 -0.118 0.000 0.977 228 T CA -0.271 61.827 62.100 -0.003 0.000 0.922 228 T CB -0.357 68.530 68.868 0.031 0.000 1.152 228 T HN 0.146 nan 8.240 nan 0.000 0.527 229 V N 1.969 121.614 119.914 -0.449 0.000 2.444 229 V HA 0.698 4.818 4.120 0.001 0.000 0.294 229 V C -1.318 174.341 176.094 -0.726 0.000 1.022 229 V CA -0.884 61.170 62.300 -0.410 0.000 0.850 229 V CB 1.024 32.643 31.823 -0.340 0.000 0.992 229 V HN 0.400 nan 8.190 nan 0.000 0.426 230 F N 1.571 121.477 119.950 -0.074 0.000 2.547 230 F HA 0.555 5.083 4.527 0.001 0.000 0.316 230 F C 0.006 175.758 175.800 -0.079 0.000 1.121 230 F CA -0.822 57.149 58.000 -0.048 0.000 0.911 230 F CB 1.924 40.943 39.000 0.032 0.000 1.179 230 F HN 0.383 nan 8.300 nan 0.000 0.443 231 D N 1.374 121.816 120.400 0.069 0.000 2.210 231 D HA 0.591 5.231 4.640 0.001 0.000 0.249 231 D C 0.159 176.510 176.300 0.085 0.000 1.062 231 D CA 0.077 54.046 54.000 -0.051 0.000 0.891 231 D CB 1.844 42.438 40.800 -0.343 0.000 1.186 231 D HN 0.758 nan 8.370 nan 0.000 0.432 232 G N -0.742 108.101 108.800 0.071 0.000 2.695 232 G HA2 0.493 4.454 3.960 0.001 0.000 0.290 232 G HA3 0.493 4.454 3.960 0.001 0.000 0.290 232 G C -1.387 173.595 174.900 0.137 0.000 1.410 232 G CA -0.635 44.548 45.100 0.138 0.000 0.844 232 G HN 0.303 nan 8.290 nan 0.000 0.478 233 S N -0.589 115.210 115.700 0.165 0.000 2.605 233 S HA 0.636 5.106 4.470 0.001 0.000 0.308 233 S C 0.378 175.084 174.600 0.175 0.000 1.113 233 S CA 0.035 58.340 58.200 0.176 0.000 1.049 233 S CB 0.719 64.036 63.200 0.195 0.000 1.001 233 S HN 1.646 nan 8.310 nan 0.000 0.480 234 A N 3.246 126.191 122.820 0.208 0.000 2.566 234 A HA 0.466 4.787 4.320 0.001 0.000 0.245 234 A C 1.638 179.367 177.584 0.242 0.000 1.056 234 A CA 0.715 52.894 52.037 0.238 0.000 0.757 234 A CB -1.155 18.053 19.000 0.345 0.000 0.979 234 A HN 2.262 nan 8.150 nan 0.000 0.508 235 G N 1.565 110.459 108.800 0.156 0.000 2.302 235 G HA2 0.071 4.031 3.960 0.001 0.000 0.263 235 G HA3 0.071 4.031 3.960 0.001 0.000 0.263 235 G C 1.743 176.691 174.900 0.079 0.000 0.995 235 G CA 1.153 46.318 45.100 0.108 0.000 0.622 235 G HN 2.888 nan 8.290 nan 0.000 0.538 236 G N -0.904 107.955 108.800 0.098 0.000 2.131 236 G HA2 -0.138 3.822 3.960 0.001 0.000 0.223 236 G HA3 -0.138 3.822 3.960 0.001 0.000 0.223 236 G C 0.464 175.398 174.900 0.057 0.000 0.990 236 G CA 0.456 45.600 45.100 0.075 0.000 0.671 236 G HN 1.387 nan 8.290 nan 0.000 0.521 237 L N 0.223 121.491 121.223 0.075 0.000 2.536 237 L HA 0.356 4.696 4.340 0.001 0.000 0.294 237 L C 1.453 178.344 176.870 0.036 0.000 1.257 237 L CA 1.719 56.586 54.840 0.045 0.000 0.850 237 L CB 0.369 42.470 42.059 0.069 0.000 1.105 237 L HN 1.544 nan 8.230 nan 0.000 0.517 238 G N 1.915 110.719 108.800 0.006 0.000 3.405 238 G HA2 0.013 3.974 3.960 0.001 0.000 0.676 238 G HA3 0.013 3.974 3.960 0.001 0.000 0.676 238 G C -0.114 174.754 174.900 -0.053 0.000 1.039 238 G CA -0.510 44.583 45.100 -0.012 0.000 0.855 238 G HN 1.034 nan 8.290 nan 0.000 0.443 239 G N -0.294 108.480 108.800 -0.043 0.000 2.528 239 G HA2 0.572 4.532 3.960 0.001 0.000 0.289 239 G HA3 0.572 4.532 3.960 0.001 0.000 0.289 239 G C 0.547 175.407 174.900 -0.068 0.000 1.192 239 G CA 0.193 45.263 45.100 -0.051 0.000 0.921 239 G HN 1.688 nan 8.290 nan 0.000 0.512 240 C N 2.784 122.049 119.300 -0.057 0.000 2.303 240 C HA 0.460 4.920 4.460 0.001 0.000 0.341 240 C C -0.220 174.791 174.990 0.036 0.000 1.244 240 C CA -1.815 57.188 59.018 -0.025 0.000 1.765 240 C CB 0.884 28.626 27.740 0.003 0.000 2.379 240 C HN 0.594 nan 8.230 nan 0.000 0.530 241 P HA -0.177 nan 4.420 nan 0.000 0.220 241 P C 1.042 178.426 177.300 0.139 0.000 1.148 241 P CA 1.400 64.555 63.100 0.092 0.000 0.803 241 P CB -0.070 31.694 31.700 0.105 0.000 0.782 242 Y N 1.220 121.522 120.300 0.004 0.000 2.439 242 Y HA 0.268 4.819 4.550 0.001 0.000 0.292 242 Y C 0.800 176.699 175.900 -0.002 0.000 1.130 242 Y CA 0.448 58.544 58.100 -0.007 0.000 1.254 242 Y CB -0.190 38.248 38.460 -0.038 0.000 1.000 242 Y HN -0.077 nan 8.280 nan 0.000 0.554 243 A N 1.921 124.732 122.820 -0.015 0.000 2.876 243 A HA 0.399 4.720 4.320 0.001 0.000 0.309 243 A C -2.810 174.752 177.584 -0.035 0.000 1.168 243 A CA -1.349 50.636 52.037 -0.088 0.000 0.762 243 A CB 0.105 19.056 19.000 -0.082 0.000 1.262 243 A HN 0.059 nan 8.150 nan 0.000 0.435 244 P HA 0.292 nan 4.420 nan 0.000 0.268 244 P C 0.990 178.277 177.300 -0.022 0.000 1.205 244 P CA 1.771 64.860 63.100 -0.018 0.000 0.771 244 P CB 1.157 32.850 31.700 -0.012 0.000 0.858 245 G N 1.513 110.302 108.800 -0.018 0.000 2.175 245 G HA2 -0.199 3.762 3.960 0.001 0.000 0.244 245 G HA3 -0.199 3.762 3.960 0.001 0.000 0.244 245 G C 0.120 175.008 174.900 -0.020 0.000 0.982 245 G CA 0.284 45.373 45.100 -0.019 0.000 0.641 245 G HN 0.923 nan 8.290 nan 0.000 0.527 246 S N 0.073 115.760 115.700 -0.021 0.000 2.532 246 S HA 0.799 5.270 4.470 0.001 0.000 0.301 246 S C 0.372 174.957 174.600 -0.025 0.000 1.083 246 S CA 0.487 58.675 58.200 -0.019 0.000 1.025 246 S CB 2.066 65.257 63.200 -0.016 0.000 1.056 246 S HN 1.696 nan 8.310 nan 0.000 0.494 247 S N 1.787 117.474 115.700 -0.022 0.000 2.569 247 S HA 0.477 4.948 4.470 0.001 0.000 0.274 247 S C 0.932 175.495 174.600 -0.062 0.000 1.353 247 S CA -0.197 57.986 58.200 -0.029 0.000 1.023 247 S CB 0.125 63.320 63.200 -0.010 0.000 0.876 247 S HN 1.163 nan 8.310 nan 0.000 0.540 248 G N 1.483 110.221 108.800 -0.103 0.000 2.992 248 G HA2 0.321 4.281 3.960 0.001 0.000 0.201 248 G HA3 0.321 4.281 3.960 0.001 0.000 0.201 248 G C -0.252 174.509 174.900 -0.233 0.000 2.057 248 G CA -0.660 44.270 45.100 -0.282 0.000 0.800 248 G HN 0.778 nan 8.290 nan 0.000 0.700 249 N N 0.940 119.568 118.700 -0.120 0.000 2.467 249 N HA 0.496 5.236 4.740 0.001 0.000 0.262 249 N C -0.004 175.620 175.510 0.190 0.000 1.234 249 N CA 0.050 53.244 53.050 0.240 0.000 0.952 249 N CB 0.806 39.550 38.487 0.428 0.000 1.158 249 N HN 0.510 nan 8.380 nan 0.000 0.463 250 A N 0.039 123.004 122.820 0.242 0.000 2.511 250 A HA 0.449 4.769 4.320 0.001 0.000 0.242 250 A C 0.459 178.126 177.584 0.139 0.000 1.069 250 A CA -0.395 51.742 52.037 0.165 0.000 0.763 250 A CB -0.613 18.493 19.000 0.176 0.000 1.001 250 A HN 0.878 nan 8.150 nan 0.000 0.498 251 A N 3.248 126.125 122.820 0.095 0.000 2.484 251 A HA 0.386 4.707 4.320 0.001 0.000 0.268 251 A C 1.439 179.074 177.584 0.084 0.000 1.114 251 A CA 0.472 52.561 52.037 0.086 0.000 0.780 251 A CB -0.549 18.486 19.000 0.057 0.000 1.061 251 A HN 0.980 nan 8.150 nan 0.000 0.505 252 T N 1.794 116.405 114.554 0.094 0.000 2.653 252 T HA -0.225 4.126 4.350 0.001 0.000 0.268 252 T C 1.922 176.656 174.700 0.057 0.000 1.035 252 T CA 2.045 64.191 62.100 0.077 0.000 1.154 252 T CB -0.228 68.681 68.868 0.069 0.000 0.862 252 T HN 0.918 nan 8.240 nan 0.000 0.441 253 E N 1.860 122.089 120.200 0.047 0.000 2.110 253 E HA -0.201 4.149 4.350 0.001 0.000 0.193 253 E C 1.570 178.209 176.600 0.065 0.000 0.988 253 E CA 1.410 57.832 56.400 0.036 0.000 0.804 253 E CB -0.605 29.095 29.700 0.000 0.000 0.745 253 E HN 0.427 nan 8.360 nan 0.000 0.458 254 D N 1.156 121.588 120.400 0.052 0.000 2.144 254 D HA -0.049 4.591 4.640 0.001 0.000 0.199 254 D C 2.254 178.606 176.300 0.086 0.000 0.984 254 D CA 0.865 54.902 54.000 0.061 0.000 0.834 254 D CB -0.191 40.626 40.800 0.029 0.000 0.955 254 D HN 0.302 nan 8.370 nan 0.000 0.465 255 I N 0.316 120.919 120.570 0.055 0.000 2.233 255 I HA -0.192 3.978 4.170 0.001 0.000 0.243 255 I C 2.378 178.503 176.117 0.014 0.000 1.093 255 I CA 0.525 61.835 61.300 0.017 0.000 1.380 255 I CB -0.144 37.869 38.000 0.022 0.000 1.067 255 I HN -0.119 nan 8.210 nan 0.000 0.413 256 V N 0.386 120.324 119.914 0.040 0.000 2.343 256 V HA -0.269 3.851 4.120 0.001 0.000 0.247 256 V C 1.541 177.654 176.094 0.031 0.000 1.051 256 V CA 1.253 63.569 62.300 0.027 0.000 1.036 256 V CB -0.769 31.072 31.823 0.030 0.000 0.654 256 V HN 0.355 nan 8.190 nan 0.000 0.451 260 E N 1.016 121.098 120.200 -0.196 0.000 2.051 260 E HA -0.071 4.280 4.350 0.001 0.000 0.192 260 E C 0.662 177.124 176.600 -0.230 0.000 0.991 260 E CA 0.960 57.246 56.400 -0.190 0.000 0.799 260 E CB -0.011 29.576 29.700 -0.189 0.000 0.748 260 E HN 0.341 nan 8.360 nan 0.000 0.449 264 I N 1.146 121.684 120.570 -0.053 0.000 2.389 264 I HA 0.217 4.387 4.170 0.001 0.000 0.288 264 I C 0.227 176.329 176.117 -0.025 0.000 0.999 264 I CA -0.745 60.540 61.300 -0.025 0.000 1.129 264 I CB 1.606 39.587 38.000 -0.032 0.000 1.288 264 I HN -0.440 nan 8.210 nan 0.000 0.444 265 K N 3.759 124.155 120.400 -0.007 0.000 2.322 265 K HA 0.247 4.568 4.320 0.001 0.000 0.283 265 K C 0.906 177.506 176.600 0.001 0.000 1.042 265 K CA -0.011 56.272 56.287 -0.007 0.000 0.958 265 K CB 1.055 33.554 32.500 -0.002 0.000 0.984 265 K HN 0.787 nan 8.250 nan 0.000 0.473 266 T N -1.834 112.717 114.554 -0.004 0.000 3.004 266 T HA 0.045 4.396 4.350 0.001 0.000 0.266 266 T C 0.282 174.981 174.700 -0.002 0.000 0.986 266 T CA -0.332 61.770 62.100 0.003 0.000 0.902 266 T CB -0.005 68.864 68.868 0.001 0.000 1.118 266 T HN 0.517 nan 8.240 nan 0.000 0.522 267 N N 0.633 119.329 118.700 -0.006 0.000 2.713 267 N HA -0.119 4.621 4.740 0.001 0.000 0.251 267 N C -0.545 174.958 175.510 -0.012 0.000 1.117 267 N CA 0.766 53.811 53.050 -0.008 0.000 0.770 267 N CB -1.702 36.780 38.487 -0.007 0.000 1.137 267 N HN 0.490 nan 8.380 nan 0.000 0.566 268 V N 0.859 120.766 119.914 -0.012 0.000 2.398 268 V HA 0.190 4.310 4.120 0.001 0.000 0.286 268 V C 0.638 176.723 176.094 -0.015 0.000 1.026 268 V CA -0.671 61.618 62.300 -0.017 0.000 0.868 268 V CB 1.837 33.651 31.823 -0.014 0.000 0.982 268 V HN -0.001 nan 8.190 nan 0.000 0.443 269 K N 4.456 124.844 120.400 -0.019 0.000 2.127 269 K HA 0.164 4.485 4.320 0.001 0.000 0.261 269 K C 0.934 177.520 176.600 -0.023 0.000 1.129 269 K CA -0.340 55.939 56.287 -0.014 0.000 0.993 269 K CB 0.519 33.011 32.500 -0.013 0.000 1.410 269 K HN 0.520 nan 8.250 nan 0.000 0.380 270 L N 2.423 123.637 121.223 -0.014 0.000 2.054 270 L HA -0.331 4.009 4.340 0.001 0.000 0.220 270 L C 2.310 179.134 176.870 -0.076 0.000 1.081 270 L CA 1.988 56.814 54.840 -0.023 0.000 0.780 270 L CB -0.358 41.716 42.059 0.025 0.000 0.893 270 L HN 0.723 nan 8.230 nan 0.000 0.438 271 E N 0.019 120.194 120.200 -0.042 0.000 2.048 271 E HA -0.313 4.037 4.350 0.001 0.000 0.202 271 E C 2.167 178.694 176.600 -0.122 0.000 1.021 271 E CA 2.331 58.697 56.400 -0.056 0.000 0.825 271 E CB -0.155 29.571 29.700 0.043 0.000 0.756 271 E HN 0.622 nan 8.360 nan 0.000 0.454 272 K N 0.132 120.495 120.400 -0.060 0.000 2.032 272 K HA -0.190 4.130 4.320 0.001 0.000 0.209 272 K C 2.393 178.938 176.600 -0.091 0.000 1.048 272 K CA 1.315 57.569 56.287 -0.055 0.000 0.927 272 K CB -0.394 32.083 32.500 -0.038 0.000 0.712 272 K HN 0.095 nan 8.250 nan 0.000 0.441 273 L N 1.762 122.927 121.223 -0.098 0.000 1.990 273 L HA -0.210 4.131 4.340 0.001 0.000 0.213 273 L C 2.068 178.864 176.870 -0.124 0.000 1.072 273 L CA 1.585 56.374 54.840 -0.086 0.000 0.755 273 L CB -0.508 41.512 42.059 -0.065 0.000 0.889 273 L HN 0.146 nan 8.230 nan 0.000 0.432 274 L N -1.254 119.796 121.223 -0.289 0.000 2.043 274 L HA -0.283 4.058 4.340 0.001 0.000 0.212 274 L C 2.740 179.306 176.870 -0.507 0.000 1.075 274 L CA 1.744 56.256 54.840 -0.547 0.000 0.752 274 L CB -0.818 40.554 42.059 -1.144 0.000 0.891 274 L HN 0.401 nan 8.230 nan 0.000 0.432 275 S N -0.686 114.770 115.700 -0.407 0.000 2.368 275 S HA -0.210 4.260 4.470 0.001 0.000 0.225 275 S C 2.113 176.807 174.600 0.157 0.000 1.030 275 S CA 1.286 59.498 58.200 0.021 0.000 0.999 275 S CB -0.148 63.117 63.200 0.108 0.000 0.844 275 S HN 0.457 nan 8.310 nan 0.000 0.459 276 A N 1.217 124.106 122.820 0.115 0.000 1.933 276 A HA 0.201 4.521 4.320 0.001 0.000 0.218 276 A C 2.443 180.311 177.584 0.473 0.000 1.175 276 A CA 1.824 54.029 52.037 0.281 0.000 0.628 276 A CB -1.317 17.761 19.000 0.131 0.000 0.814 276 A HN 0.733 nan 8.150 nan 0.000 0.444 277 A N -0.103 122.888 122.820 0.285 0.000 1.877 277 A HA -0.192 4.128 4.320 0.001 0.000 0.216 277 A C 2.144 179.848 177.584 0.200 0.000 1.186 277 A CA 2.028 54.220 52.037 0.258 0.000 0.620 277 A CB -0.489 18.589 19.000 0.130 0.000 0.822 277 A HN 0.550 nan 8.150 nan 0.000 0.443 278 K N -1.844 118.679 120.400 0.205 0.000 2.097 278 K HA -0.228 4.092 4.320 0.001 0.000 0.206 278 K C 1.793 178.492 176.600 0.165 0.000 1.049 278 K CA 1.548 57.950 56.287 0.193 0.000 0.933 278 K CB -0.306 32.367 32.500 0.288 0.000 0.717 278 K HN 0.617 nan 8.250 nan 0.000 0.442 279 W N 1.831 123.172 121.300 0.068 0.000 2.304 279 W HA -0.271 4.389 4.660 0.001 0.000 0.328 279 W C 1.750 178.196 176.519 -0.121 0.000 1.242 279 W CA 2.787 60.144 57.345 0.020 0.000 1.243 279 W CB -0.486 29.040 29.460 0.110 0.000 1.170 279 W HN 0.122 nan 8.180 nan 0.000 0.460 280 I N -0.891 119.672 120.570 -0.010 0.000 2.264 280 I HA -0.306 3.864 4.170 0.001 0.000 0.248 280 I C 2.296 178.217 176.117 -0.327 0.000 1.111 280 I CA 2.136 63.191 61.300 -0.408 0.000 1.382 280 I CB -1.298 36.194 38.000 -0.847 0.000 1.060 280 I HN 0.141 nan 8.210 nan 0.000 0.418 281 E N 1.371 121.461 120.200 -0.183 0.000 2.130 281 E HA -0.274 4.077 4.350 0.001 0.000 0.196 281 E C 2.093 178.588 176.600 -0.175 0.000 0.998 281 E CA 1.781 58.099 56.400 -0.137 0.000 0.806 281 E CB -0.003 29.667 29.700 -0.050 0.000 0.738 281 E HN 0.654 nan 8.360 nan 0.000 0.459 282 E N 0.156 120.221 120.200 -0.226 0.000 2.107 282 E HA -0.090 4.261 4.350 0.001 0.000 0.191 282 E C 0.785 177.189 176.600 -0.327 0.000 0.982 282 E CA 0.501 56.747 56.400 -0.257 0.000 0.809 282 E CB 0.165 29.692 29.700 -0.289 0.000 0.756 282 E HN -0.076 nan 8.360 nan 0.000 0.459 286 K N 1.226 121.579 120.400 -0.079 0.000 2.426 286 K HA 0.578 4.898 4.320 0.001 0.000 0.251 286 K C -2.919 173.648 176.600 -0.055 0.000 0.941 286 K CA -1.894 54.358 56.287 -0.058 0.000 0.808 286 K CB 3.286 35.754 32.500 -0.053 0.000 1.265 286 K HN -0.035 nan 8.250 nan 0.000 0.432 287 P HA 0.162 nan 4.420 nan 0.000 0.280 287 P C -0.725 176.560 177.300 -0.025 0.000 1.244 287 P CA -0.638 62.445 63.100 -0.029 0.000 0.784 287 P CB 0.748 32.435 31.700 -0.021 0.000 0.913 288 L N 6.254 127.467 121.223 -0.016 0.000 2.375 288 L HA 0.291 4.631 4.340 0.001 0.000 0.271 288 L C -0.741 176.130 176.870 0.001 0.000 1.107 288 L CA -2.186 52.649 54.840 -0.008 0.000 0.806 288 L CB 0.104 42.164 42.059 0.002 0.000 1.146 288 L HN 0.312 nan 8.230 nan 0.000 0.447 289 P HA -0.094 nan 4.420 nan 0.000 0.225 289 P C 0.530 177.835 177.300 0.007 0.000 1.148 289 P CA 0.302 63.404 63.100 0.003 0.000 0.779 289 P CB 0.240 31.942 31.700 0.002 0.000 0.780 290 S N 0.523 116.233 115.700 0.017 0.000 2.626 290 S HA -0.050 4.420 4.470 0.001 0.000 0.303 290 S C 1.537 176.139 174.600 0.002 0.000 1.256 290 S CA -0.301 57.909 58.200 0.017 0.000 1.069 290 S CB 0.226 63.443 63.200 0.030 0.000 0.807 290 S HN -0.039 nan 8.310 nan 0.000 0.500 291 R N 4.591 125.082 120.500 -0.015 0.000 2.062 291 R HA -0.000 4.340 4.340 0.001 0.000 0.226 291 R C 1.776 178.046 176.300 -0.051 0.000 1.125 291 R CA 1.781 57.859 56.100 -0.036 0.000 0.966 291 R CB -1.479 28.787 30.300 -0.056 0.000 0.861 291 R HN 0.700 nan 8.270 nan 0.000 0.433 292 N N 1.155 119.808 118.700 -0.078 0.000 2.289 292 N HA -0.133 4.608 4.740 0.001 0.000 0.184 292 N C 1.595 177.114 175.510 0.016 0.000 1.016 292 N CA 0.466 53.462 53.050 -0.090 0.000 0.872 292 N CB -0.174 38.228 38.487 -0.141 0.000 0.973 292 N HN 0.006 nan 8.380 nan 0.000 0.433 293 L N 0.823 122.065 121.223 0.031 0.000 2.046 293 L HA -0.158 4.183 4.340 0.001 0.000 0.208 293 L C 1.833 178.785 176.870 0.136 0.000 1.077 293 L CA 1.684 56.584 54.840 0.099 0.000 0.747 293 L CB -0.509 41.594 42.059 0.072 0.000 0.896 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Q N -0.576 119.263 119.800 0.064 0.000 2.050 294 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 294 Q C 2.382 178.409 176.000 0.046 0.000 0.980 294 Q CA 1.890 57.720 55.803 0.044 0.000 0.840 294 Q CB -1.008 27.737 28.738 0.011 0.000 0.898 294 Q HN 0.482 nan 8.270 nan 0.000 0.424 295 V N 0.971 120.908 119.914 0.038 0.000 2.343 295 V HA -0.229 3.891 4.120 0.001 0.000 0.247 295 V C 2.071 178.216 176.094 0.085 0.000 1.051 295 V CA 1.706 64.023 62.300 0.029 0.000 1.036 295 V CB -0.761 31.053 31.823 -0.014 0.000 0.654 295 V HN 0.168 nan 8.190 nan 0.000 0.451 296 F N 1.623 121.558 119.950 -0.026 0.000 2.095 296 F HA -0.177 4.351 4.527 0.001 0.000 0.298 296 F C 2.157 177.958 175.800 0.002 0.000 1.104 296 F CA 1.718 59.716 58.000 -0.004 0.000 1.232 296 F CB -0.331 38.675 39.000 0.011 0.000 0.987 296 F HN 0.045 nan 8.300 nan 0.000 0.475 297 K N 1.112 121.515 120.400 0.005 0.000 2.633 297 K HA 0.016 4.336 4.320 0.001 0.000 0.193 297 K C 0.662 177.193 176.600 -0.114 0.000 1.033 297 K CA 0.553 56.783 56.287 -0.096 0.000 0.980 297 K CB -0.452 32.051 32.500 0.007 0.000 0.800 297 K HN 0.244 nan 8.250 nan 0.000 0.493 298 S N 0.000 115.635 115.700 -0.108 0.000 2.498 298 S HA 0.000 4.470 4.470 0.001 0.000 0.327 298 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 298 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 298 S HN 0.000 nan 8.310 nan 0.000 0.517