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 2drw_1_E DATA FIRST_RESID 2 DATA SEQUENCE SDLNNAIQGI LDDHVARGVV GVSLALCLPG EETSLYQSGY ADKXNKMPMT DATA SEQUENCE GDHLFRIASC TKSFIATGLH LLVQDGTVDL DEPITRWFPD LPKAAQMPVR DATA SEQUENCE ILLNHRSGLP DFETSMPMIS DKSWTAQEIV DFSFRHGVQK EPWHGMEYSN DATA SEQUENCE TGYVLAGMII AHETGKPYSD HLRSRIFAPL GMKDTWVGTH ETFPIEREAR DATA SEQUENCE GYMHAXXXXX XXXXXXXXXX XPVDGVWDST EWFPLSGANA AGDMVSTPRD DATA SEQUENCE IVKFLNALFD GRILDQKRLW EMKDNIKPAF FPGSNTVANG HGLLLMRYGS DATA SEQUENCE SELKGHLGQI PGHTSIMGRD EETGAALMLI QNSGAGDFES FYLKGVNEPV DATA SEQUENCE DRVLEAIKNS RS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.034 0.000 1.055 2 S CA 0.000 58.221 58.200 0.034 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 D N -0.167 120.247 120.400 0.022 0.000 2.144 3 D HA 0.030 4.670 4.640 -0.000 0.000 0.200 3 D C 1.736 178.041 176.300 0.009 0.000 0.978 3 D CA 1.492 55.499 54.000 0.013 0.000 0.833 3 D CB -0.088 40.715 40.800 0.005 0.000 0.961 3 D HN 0.380 nan 8.370 nan 0.000 0.470 4 L N 0.378 121.608 121.223 0.012 0.000 2.131 4 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 4 L C 1.657 178.534 176.870 0.012 0.000 1.087 4 L CA 1.426 56.264 54.840 -0.004 0.000 0.767 4 L CB -0.684 41.372 42.059 -0.005 0.000 0.917 4 L HN -0.000 nan 8.230 nan 0.000 0.441 5 N N 0.335 119.092 118.700 0.096 0.000 2.137 5 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 5 N C 1.299 176.926 175.510 0.195 0.000 1.017 5 N CA 1.606 54.806 53.050 0.250 0.000 0.859 5 N CB -0.218 38.394 38.487 0.208 0.000 1.002 5 N HN 0.528 nan 8.380 nan 0.000 0.428 6 N N 0.405 119.157 118.700 0.086 0.000 2.405 6 N HA 0.069 4.809 4.740 -0.000 0.000 0.175 6 N C 1.527 177.040 175.510 0.006 0.000 1.051 6 N CA 0.218 53.301 53.050 0.054 0.000 0.899 6 N CB 0.150 38.662 38.487 0.040 0.000 1.000 6 N HN 0.173 nan 8.380 nan 0.000 0.451 7 A N 1.160 123.966 122.820 -0.023 0.000 1.930 7 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 7 A C 2.221 179.747 177.584 -0.097 0.000 1.175 7 A CA 0.705 52.711 52.037 -0.051 0.000 0.627 7 A CB -0.411 18.557 19.000 -0.053 0.000 0.815 7 A HN 0.124 nan 8.150 nan 0.000 0.443 8 I N -0.922 119.543 120.570 -0.175 0.000 2.202 8 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 8 I C 2.710 178.709 176.117 -0.197 0.000 1.091 8 I CA 1.642 62.760 61.300 -0.303 0.000 1.368 8 I CB -0.267 37.303 38.000 -0.715 0.000 1.058 8 I HN 0.346 nan 8.210 nan 0.000 0.410 9 Q N 1.287 121.031 119.800 -0.092 0.000 2.077 9 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 9 Q C 2.162 178.162 176.000 0.001 0.000 0.989 9 Q CA 2.389 58.205 55.803 0.021 0.000 0.853 9 Q CB -0.957 27.836 28.738 0.090 0.000 0.907 9 Q HN 0.502 nan 8.270 nan 0.000 0.418 10 G N 0.100 108.894 108.800 -0.010 0.000 2.442 10 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 10 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 10 G C 1.455 176.350 174.900 -0.008 0.000 1.141 10 G CA 1.051 46.148 45.100 -0.006 0.000 0.763 10 G HN 0.436 nan 8.290 nan 0.000 0.554 11 I N 0.285 120.834 120.570 -0.035 0.000 2.202 11 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 11 I C 2.661 178.777 176.117 -0.001 0.000 1.091 11 I CA 0.688 61.967 61.300 -0.035 0.000 1.368 11 I CB -0.168 37.780 38.000 -0.086 0.000 1.058 11 I HN 0.116 nan 8.210 nan 0.000 0.410 12 L N 0.098 121.315 121.223 -0.010 0.000 2.141 12 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 12 L C 2.014 178.934 176.870 0.084 0.000 1.094 12 L CA 1.108 55.973 54.840 0.042 0.000 0.763 12 L CB -0.698 41.376 42.059 0.026 0.000 0.908 12 L HN 0.300 nan 8.230 nan 0.000 0.437 13 D N -0.121 120.310 120.400 0.052 0.000 2.149 13 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 13 D C 1.697 178.032 176.300 0.058 0.000 0.972 13 D CA 0.978 55.005 54.000 0.045 0.000 0.835 13 D CB -0.112 40.703 40.800 0.026 0.000 0.966 13 D HN 0.219 nan 8.370 nan 0.000 0.476 14 D N -0.309 120.129 120.400 0.063 0.000 2.178 14 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 14 D C 1.858 178.235 176.300 0.128 0.000 0.980 14 D CA 0.898 54.941 54.000 0.072 0.000 0.842 14 D CB -0.066 40.769 40.800 0.057 0.000 0.948 14 D HN 0.301 nan 8.370 nan 0.000 0.472 15 H N 0.060 119.157 119.070 0.045 0.000 2.343 15 H HA -0.033 4.523 4.556 -0.000 0.000 0.303 15 H C 2.062 177.461 175.328 0.118 0.000 1.068 15 H CA 1.787 57.888 56.048 0.087 0.000 1.359 15 H CB -0.307 29.486 29.762 0.052 0.000 1.402 15 H HN 0.022 nan 8.280 nan 0.000 0.515 16 V N -0.540 119.410 119.914 0.061 0.000 2.594 16 V HA -0.067 4.053 4.120 -0.000 0.000 0.253 16 V C 2.154 178.270 176.094 0.036 0.000 1.069 16 V CA 1.749 64.064 62.300 0.025 0.000 1.082 16 V CB -1.223 30.630 31.823 0.049 0.000 0.680 16 V HN 0.491 nan 8.190 nan 0.000 0.469 17 A N 0.068 122.909 122.820 0.035 0.000 2.119 17 A HA 0.022 4.341 4.320 -0.000 0.000 0.217 17 A C 2.328 179.909 177.584 -0.005 0.000 1.153 17 A CA 1.305 53.356 52.037 0.024 0.000 0.692 17 A CB -0.522 18.491 19.000 0.021 0.000 0.799 17 A HN 0.589 nan 8.150 nan 0.000 0.458 18 R N -1.826 118.659 120.500 -0.024 0.000 2.200 18 R HA 0.145 4.485 4.340 -0.000 0.000 0.208 18 R C 1.443 177.678 176.300 -0.107 0.000 1.033 18 R CA 0.895 56.914 56.100 -0.135 0.000 1.000 18 R CB 0.100 30.279 30.300 -0.202 0.000 0.906 18 R HN 0.590 nan 8.270 nan 0.000 0.462 19 G N -0.884 107.952 108.800 0.059 0.000 3.468 19 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 19 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 19 G C -0.193 174.896 174.900 0.316 0.000 0.968 19 G CA -0.547 44.689 45.100 0.227 0.000 0.851 19 G HN 0.027 nan 8.290 nan 0.000 0.524 20 V N 2.536 122.553 119.914 0.173 0.000 2.599 20 V HA 0.145 4.265 4.120 -0.000 0.000 0.300 20 V C 2.096 178.279 176.094 0.148 0.000 1.034 20 V CA 0.590 62.956 62.300 0.110 0.000 1.115 20 V CB 1.365 33.072 31.823 -0.193 0.000 0.934 20 V HN 0.168 nan 8.190 nan 0.000 0.485 21 V N 4.451 124.489 119.914 0.206 0.000 2.237 21 V HA 0.049 4.169 4.120 -0.000 0.000 0.245 21 V C 1.135 177.337 176.094 0.181 0.000 1.046 21 V CA 2.085 64.482 62.300 0.161 0.000 1.007 21 V CB -0.686 31.176 31.823 0.066 0.000 0.638 21 V HN 1.035 nan 8.190 nan 0.000 0.445 22 G N -1.507 107.415 108.800 0.203 0.000 2.759 22 G HA2 0.534 4.494 3.960 -0.000 0.000 0.297 22 G HA3 0.534 4.494 3.960 -0.000 0.000 0.297 22 G C -2.092 172.930 174.900 0.204 0.000 1.434 22 G CA -0.099 45.110 45.100 0.182 0.000 0.980 22 G HN 0.129 nan 8.290 nan 0.000 0.531 23 V N 0.694 120.704 119.914 0.161 0.000 2.656 23 V HA 0.881 5.001 4.120 -0.000 0.000 0.307 23 V C -0.614 175.548 176.094 0.113 0.000 1.051 23 V CA -0.560 61.815 62.300 0.125 0.000 0.893 23 V CB 2.082 33.988 31.823 0.138 0.000 0.999 23 V HN 1.064 nan 8.190 nan 0.000 0.426 24 S N 6.130 121.854 115.700 0.040 0.000 2.647 24 S HA 0.758 5.228 4.470 -0.000 0.000 0.300 24 S C -1.319 173.275 174.600 -0.010 0.000 1.129 24 S CA -0.537 57.707 58.200 0.073 0.000 1.029 24 S CB 1.277 64.609 63.200 0.220 0.000 1.007 24 S HN 0.999 nan 8.310 nan 0.000 0.484 25 L N 4.941 126.203 121.223 0.065 0.000 2.386 25 L HA 0.961 5.301 4.340 -0.000 0.000 0.271 25 L C -0.683 176.262 176.870 0.125 0.000 0.993 25 L CA -0.220 54.654 54.840 0.057 0.000 0.819 25 L CB 1.822 43.905 42.059 0.041 0.000 1.294 25 L HN 0.741 nan 8.230 nan 0.000 0.414 26 A N 4.942 127.810 122.820 0.079 0.000 2.318 26 A HA 0.780 5.100 4.320 -0.000 0.000 0.317 26 A C -1.680 175.952 177.584 0.079 0.000 1.159 26 A CA -0.461 51.632 52.037 0.092 0.000 0.799 26 A CB 1.245 20.281 19.000 0.060 0.000 1.194 26 A HN 0.774 nan 8.150 nan 0.000 0.479 27 L N 2.515 123.809 121.223 0.118 0.000 2.436 27 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 27 L C -1.242 175.669 176.870 0.068 0.000 0.974 27 L CA -0.246 54.641 54.840 0.078 0.000 0.826 27 L CB 1.733 43.843 42.059 0.084 0.000 1.291 27 L HN 0.785 nan 8.230 nan 0.000 0.406 28 C N 6.272 125.587 119.300 0.025 0.000 2.381 28 C HA 0.642 5.102 4.460 -0.000 0.000 0.328 28 C C -0.241 174.747 174.990 -0.003 0.000 1.190 28 C CA -0.902 58.126 59.018 0.018 0.000 1.369 28 C CB -0.108 27.641 27.740 0.015 0.000 2.029 28 C HN 0.867 nan 8.230 nan 0.000 0.448 29 L N 7.265 128.489 121.223 0.002 0.000 2.439 29 L HA 0.463 4.803 4.340 -0.000 0.000 0.261 29 L C -1.736 175.128 176.870 -0.010 0.000 1.153 29 L CA -1.420 53.413 54.840 -0.011 0.000 0.808 29 L CB 0.561 42.617 42.059 -0.005 0.000 1.126 29 L HN 0.482 nan 8.230 nan 0.000 0.460 30 P HA 0.081 nan 4.420 nan 0.000 0.275 30 P C 0.622 177.919 177.300 -0.005 0.000 1.227 30 P CA 0.231 63.324 63.100 -0.012 0.000 0.781 30 P CB 1.159 32.849 31.700 -0.017 0.000 0.906 31 G N 1.225 110.024 108.800 -0.001 0.000 2.175 31 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.265 31 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.265 31 G C 0.115 175.016 174.900 0.002 0.000 0.979 31 G CA 0.259 45.360 45.100 0.001 0.000 0.663 31 G HN 0.626 nan 8.290 nan 0.000 0.533 32 E N -0.468 119.734 120.200 0.003 0.000 2.303 32 E HA 0.538 4.888 4.350 -0.000 0.000 0.254 32 E C -0.268 176.336 176.600 0.007 0.000 0.979 32 E CA -0.909 55.494 56.400 0.006 0.000 0.843 32 E CB 1.110 30.815 29.700 0.008 0.000 1.245 32 E HN 0.278 nan 8.360 nan 0.000 0.413 33 E N 0.600 120.805 120.200 0.008 0.000 2.232 33 E HA 0.262 4.612 4.350 -0.000 0.000 0.264 33 E C -0.809 175.797 176.600 0.010 0.000 0.973 33 E CA -0.483 55.921 56.400 0.007 0.000 0.849 33 E CB 1.580 31.281 29.700 0.001 0.000 1.198 33 E HN 0.305 nan 8.360 nan 0.000 0.407 34 T N 1.529 116.089 114.554 0.010 0.000 2.769 34 T HA 0.160 4.510 4.350 -0.000 0.000 0.293 34 T C 0.118 174.814 174.700 -0.006 0.000 0.931 34 T CA 0.070 62.179 62.100 0.015 0.000 1.139 34 T CB 0.242 69.123 68.868 0.020 0.000 0.881 34 T HN 0.174 nan 8.240 nan 0.000 0.532 35 S N 3.431 119.135 115.700 0.007 0.000 2.541 35 S HA 0.582 5.052 4.470 -0.000 0.000 0.283 35 S C -0.057 174.467 174.600 -0.127 0.000 1.196 35 S CA -0.858 57.288 58.200 -0.090 0.000 1.062 35 S CB 0.527 63.702 63.200 -0.042 0.000 1.009 35 S HN 0.462 nan 8.310 nan 0.000 0.502 36 L N 2.897 123.921 121.223 -0.332 0.000 2.346 36 L HA 0.659 4.999 4.340 -0.000 0.000 0.274 36 L C -1.427 175.155 176.870 -0.480 0.000 1.007 36 L CA -0.867 53.844 54.840 -0.214 0.000 0.818 36 L CB 1.005 43.007 42.059 -0.095 0.000 1.284 36 L HN 0.646 nan 8.230 nan 0.000 0.424 37 Y N 0.391 120.698 120.300 0.011 0.000 2.504 37 Y HA 0.585 5.135 4.550 -0.000 0.000 0.344 37 Y C -0.626 175.290 175.900 0.026 0.000 1.023 37 Y CA -0.968 57.139 58.100 0.011 0.000 1.020 37 Y CB 2.378 40.836 38.460 -0.003 0.000 1.282 37 Y HN 0.480 nan 8.280 nan 0.000 0.454 38 Q N 0.809 120.711 119.800 0.170 0.000 2.456 38 Q HA 0.839 5.179 4.340 -0.000 0.000 0.283 38 Q C -1.158 174.899 176.000 0.094 0.000 1.084 38 Q CA -1.054 54.829 55.803 0.132 0.000 0.801 38 Q CB 2.764 31.582 28.738 0.132 0.000 1.434 38 Q HN 0.560 nan 8.270 nan 0.000 0.419 39 S N -0.901 114.842 115.700 0.073 0.000 2.656 39 S HA 0.825 5.295 4.470 -0.000 0.000 0.273 39 S C -0.414 174.174 174.600 -0.019 0.000 1.168 39 S CA 0.203 58.414 58.200 0.018 0.000 0.817 39 S CB 1.012 64.234 63.200 0.038 0.000 1.146 39 S HN 1.341 nan 8.310 nan 0.000 0.475 40 G N 1.015 109.737 108.800 -0.129 0.000 2.598 40 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.269 40 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.269 40 G C -1.277 173.424 174.900 -0.331 0.000 1.289 40 G CA 0.535 45.496 45.100 -0.230 0.000 0.926 40 G HN 0.928 nan 8.290 nan 0.000 0.567 41 Y N -0.344 119.991 120.300 0.058 0.000 2.429 41 Y HA 0.615 5.165 4.550 -0.000 0.000 0.342 41 Y C 1.347 177.277 175.900 0.050 0.000 1.004 41 Y CA -0.045 58.080 58.100 0.041 0.000 1.075 41 Y CB 1.892 40.354 38.460 0.003 0.000 1.214 41 Y HN 0.801 nan 8.280 nan 0.000 0.455 42 A N 0.609 123.500 122.820 0.120 0.000 2.016 42 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 42 A C 0.251 177.871 177.584 0.061 0.000 1.162 42 A CA 1.276 53.261 52.037 -0.087 0.000 0.662 42 A CB -0.015 18.550 19.000 -0.726 0.000 0.812 42 A HN 0.662 nan 8.150 nan 0.000 0.450 43 D N -0.349 120.132 120.400 0.134 0.000 2.542 43 D HA 0.267 4.907 4.640 -0.000 0.000 0.252 43 D C -0.389 175.954 176.300 0.071 0.000 1.222 43 D CA -0.433 53.663 54.000 0.160 0.000 0.895 43 D CB 0.958 41.806 40.800 0.079 0.000 1.207 43 D HN 0.255 nan 8.370 nan 0.000 0.558 47 K N 1.885 122.285 120.400 -0.000 0.000 3.301 47 K HA 0.242 4.562 4.320 -0.000 0.000 0.170 47 K C -0.320 176.345 176.600 0.109 0.000 1.061 47 K CA -0.522 55.731 56.287 -0.057 0.000 0.807 47 K CB 0.263 32.685 32.500 -0.130 0.000 0.889 47 K HN 0.041 nan 8.250 nan 0.000 0.564 48 M N 2.399 122.082 119.600 0.139 0.000 2.238 48 M HA 0.182 4.662 4.480 -0.000 0.000 0.350 48 M C -2.311 174.163 176.300 0.289 0.000 1.321 48 M CA -2.210 53.206 55.300 0.192 0.000 1.097 48 M CB -0.251 32.437 32.600 0.146 0.000 1.713 48 M HN 0.110 nan 8.290 nan 0.000 0.455 49 P HA 0.256 nan 4.420 nan 0.000 0.277 49 P C -0.224 177.177 177.300 0.168 0.000 1.240 49 P CA -0.572 62.611 63.100 0.139 0.000 0.798 49 P CB 0.516 32.253 31.700 0.061 0.000 0.979 50 M N 1.705 121.376 119.600 0.118 0.000 2.252 50 M HA 0.132 4.612 4.480 -0.000 0.000 0.348 50 M C 0.774 177.238 176.300 0.274 0.000 1.334 50 M CA 0.943 56.376 55.300 0.222 0.000 1.071 50 M CB -0.340 32.370 32.600 0.184 0.000 1.763 50 M HN 0.490 nan 8.290 nan 0.000 0.452 51 T N -0.597 114.214 114.554 0.428 0.000 2.926 51 T HA 0.627 4.977 4.350 -0.000 0.000 0.289 51 T C 1.044 175.823 174.700 0.132 0.000 1.054 51 T CA -0.389 61.803 62.100 0.154 0.000 1.015 51 T CB 1.624 70.475 68.868 -0.027 0.000 1.167 51 T HN 0.715 nan 8.240 nan 0.000 0.526 52 G N -0.182 108.654 108.800 0.060 0.000 2.708 52 G HA2 0.043 4.003 3.960 -0.000 0.000 0.210 52 G HA3 0.043 4.003 3.960 -0.000 0.000 0.210 52 G C 0.655 175.581 174.900 0.042 0.000 1.141 52 G CA 0.224 45.361 45.100 0.062 0.000 0.788 52 G HN 0.839 nan 8.290 nan 0.000 0.531 53 D N -0.729 119.654 120.400 -0.029 0.000 2.398 53 D HA 0.044 4.684 4.640 -0.000 0.000 0.210 53 D C -0.095 176.155 176.300 -0.083 0.000 1.094 53 D CA -0.229 53.734 54.000 -0.062 0.000 0.839 53 D CB 0.314 41.051 40.800 -0.106 0.000 0.963 53 D HN 0.248 nan 8.370 nan 0.000 0.506 54 H N 1.337 120.426 119.070 0.031 0.000 2.803 54 H HA 0.176 4.732 4.556 -0.000 0.000 0.330 54 H C 0.736 175.996 175.328 -0.114 0.000 1.057 54 H CA 0.226 56.231 56.048 -0.073 0.000 1.458 54 H CB 1.060 30.726 29.762 -0.161 0.000 1.470 54 H HN -0.009 nan 8.280 nan 0.000 0.560 55 L N 3.761 124.987 121.223 0.004 0.000 2.418 55 L HA 0.277 4.617 4.340 -0.000 0.000 0.265 55 L C -0.101 176.596 176.870 -0.287 0.000 1.143 55 L CA 0.008 54.851 54.840 0.004 0.000 0.809 55 L CB 0.361 42.490 42.059 0.117 0.000 1.124 55 L HN 0.353 nan 8.230 nan 0.000 0.456 56 F N -0.266 119.628 119.950 -0.093 0.000 2.588 56 F HA 0.479 5.006 4.527 -0.000 0.000 0.314 56 F C 0.057 175.780 175.800 -0.128 0.000 1.069 56 F CA -0.906 56.929 58.000 -0.275 0.000 0.931 56 F CB 1.667 40.422 39.000 -0.408 0.000 1.260 56 F HN 0.257 nan 8.300 nan 0.000 0.465 57 R N 2.930 123.583 120.500 0.255 0.000 2.296 57 R HA 0.252 4.592 4.340 -0.000 0.000 0.323 57 R C 1.162 177.543 176.300 0.136 0.000 1.067 57 R CA -0.098 56.098 56.100 0.161 0.000 0.946 57 R CB 0.280 30.713 30.300 0.220 0.000 0.991 57 R HN 0.750 nan 8.270 nan 0.000 0.448 58 I N 0.448 121.045 120.570 0.046 0.000 3.251 58 I HA 0.130 4.300 4.170 -0.000 0.000 0.277 58 I C 1.020 177.149 176.117 0.019 0.000 1.268 58 I CA 0.509 61.823 61.300 0.024 0.000 1.449 58 I CB -0.206 37.799 38.000 0.007 0.000 1.083 58 I HN 0.735 nan 8.210 nan 0.000 0.464 59 A N 1.733 124.573 122.820 0.033 0.000 5.479 59 A HA -0.368 3.952 4.320 -0.000 0.000 0.301 59 A C 1.705 179.275 177.584 -0.024 0.000 1.961 59 A CA 1.732 53.782 52.037 0.022 0.000 0.716 59 A CB -2.294 16.714 19.000 0.014 0.000 1.266 59 A HN 0.476 nan 8.150 nan 0.000 0.372 60 S N -1.134 114.531 115.700 -0.057 0.000 2.493 60 S HA -0.135 4.335 4.470 -0.000 0.000 0.243 60 S C 1.590 175.947 174.600 -0.406 0.000 0.991 60 S CA 1.447 59.548 58.200 -0.166 0.000 0.957 60 S CB -0.944 62.228 63.200 -0.046 0.000 0.756 60 S HN 0.807 nan 8.310 nan 0.000 0.521 61 C N 1.450 120.630 119.300 -0.200 0.000 2.409 61 C HA -0.076 4.384 4.460 -0.000 0.000 0.284 61 C C 2.732 177.719 174.990 -0.006 0.000 1.354 61 C CA 0.841 59.787 59.018 -0.120 0.000 1.787 61 C CB -1.823 25.956 27.740 0.064 0.000 1.900 61 C HN 0.598 nan 8.230 nan 0.000 0.520 62 T N 1.001 115.549 114.554 -0.009 0.000 2.737 62 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 62 T C 1.793 176.505 174.700 0.021 0.000 1.040 62 T CA 1.374 63.516 62.100 0.071 0.000 1.142 62 T CB -0.206 68.666 68.868 0.007 0.000 0.861 62 T HN 0.660 nan 8.240 nan 0.000 0.456 63 K N 0.989 121.225 120.400 -0.274 0.000 2.103 63 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 63 K C 2.748 179.290 176.600 -0.097 0.000 1.048 63 K CA 1.462 57.471 56.287 -0.464 0.000 0.930 63 K CB -0.245 31.613 32.500 -1.070 0.000 0.716 63 K HN 0.218 nan 8.250 nan 0.000 0.444 64 S N 0.825 116.484 115.700 -0.069 0.000 2.370 64 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 64 S C 1.753 176.365 174.600 0.020 0.000 1.033 64 S CA 1.405 59.645 58.200 0.067 0.000 1.011 64 S CB -0.333 62.915 63.200 0.079 0.000 0.852 64 S HN 0.201 nan 8.310 nan 0.000 0.457 65 F N 1.271 121.181 119.950 -0.068 0.000 2.146 65 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 65 F C 2.201 178.002 175.800 0.002 0.000 1.096 65 F CA 0.597 58.508 58.000 -0.148 0.000 1.275 65 F CB -0.431 38.443 39.000 -0.209 0.000 1.008 65 F HN 0.154 nan 8.300 nan 0.000 0.480 66 I N 0.243 120.943 120.570 0.217 0.000 2.226 66 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 66 I C 2.650 178.838 176.117 0.119 0.000 1.100 66 I CA 1.510 62.897 61.300 0.144 0.000 1.374 66 I CB -1.719 36.358 38.000 0.129 0.000 1.057 66 I HN 0.099 nan 8.210 nan 0.000 0.413 67 A N 0.589 123.526 122.820 0.195 0.000 1.877 67 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 67 A C 2.416 180.046 177.584 0.077 0.000 1.186 67 A CA 2.500 54.581 52.037 0.075 0.000 0.620 67 A CB -1.149 17.994 19.000 0.239 0.000 0.822 67 A HN 0.411 nan 8.150 nan 0.000 0.443 68 T N -0.013 114.673 114.554 0.219 0.000 2.665 68 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 68 T C 1.973 176.793 174.700 0.199 0.000 1.035 68 T CA 1.758 64.008 62.100 0.250 0.000 1.151 68 T CB -0.885 68.146 68.868 0.272 0.000 0.862 68 T HN 0.621 nan 8.240 nan 0.000 0.438 69 G N 1.140 110.045 108.800 0.175 0.000 2.440 69 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 69 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 69 G C 1.517 176.557 174.900 0.234 0.000 1.154 69 G CA 0.847 46.107 45.100 0.267 0.000 0.767 69 G HN 0.406 nan 8.290 nan 0.000 0.552 70 L N -0.074 121.167 121.223 0.030 0.000 2.056 70 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 70 L C 2.623 179.459 176.870 -0.056 0.000 1.078 70 L CA 1.612 56.388 54.840 -0.107 0.000 0.749 70 L CB -0.624 41.277 42.059 -0.263 0.000 0.901 70 L HN 0.244 nan 8.230 nan 0.000 0.433 71 H N -0.642 118.457 119.070 0.048 0.000 2.387 71 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 71 H C 2.349 177.717 175.328 0.066 0.000 1.090 71 H CA 1.797 57.872 56.048 0.045 0.000 1.332 71 H CB -0.266 29.520 29.762 0.041 0.000 1.386 71 H HN 0.330 nan 8.280 nan 0.000 0.516 72 L N 0.185 121.543 121.223 0.225 0.000 2.042 72 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 72 L C 2.592 179.564 176.870 0.171 0.000 1.076 72 L CA 0.833 55.786 54.840 0.188 0.000 0.749 72 L CB -0.407 41.772 42.059 0.201 0.000 0.893 72 L HN 0.176 nan 8.230 nan 0.000 0.432 73 L N -1.295 120.021 121.223 0.156 0.000 2.131 73 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 73 L C 2.454 179.374 176.870 0.083 0.000 1.092 73 L CA 0.674 55.562 54.840 0.080 0.000 0.759 73 L CB -0.487 41.559 42.059 -0.022 0.000 0.903 73 L HN 0.094 nan 8.230 nan 0.000 0.435 74 V N -0.435 119.537 119.914 0.096 0.000 2.358 74 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 74 V C 2.446 178.596 176.094 0.093 0.000 1.047 74 V CA 1.646 64.008 62.300 0.104 0.000 1.035 74 V CB -0.543 31.363 31.823 0.139 0.000 0.658 74 V HN 0.499 nan 8.190 nan 0.000 0.452 75 Q N -0.190 119.667 119.800 0.095 0.000 2.096 75 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 75 Q C 1.923 177.961 176.000 0.063 0.000 0.982 75 Q CA 1.776 57.622 55.803 0.072 0.000 0.850 75 Q CB -0.307 28.472 28.738 0.068 0.000 0.901 75 Q HN 0.625 nan 8.270 nan 0.000 0.422 76 D N -0.912 119.531 120.400 0.072 0.000 2.350 76 D HA -0.041 4.599 4.640 -0.000 0.000 0.216 76 D C 1.130 177.464 176.300 0.057 0.000 0.968 76 D CA 1.190 55.228 54.000 0.063 0.000 0.894 76 D CB -0.100 40.743 40.800 0.072 0.000 0.909 76 D HN 0.487 nan 8.370 nan 0.000 0.520 77 G N 0.201 109.039 108.800 0.063 0.000 2.159 77 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.256 77 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.256 77 G C 1.188 176.129 174.900 0.067 0.000 0.977 77 G CA 1.032 46.168 45.100 0.060 0.000 0.652 77 G HN 0.447 nan 8.290 nan 0.000 0.531 78 T N -2.652 111.950 114.554 0.079 0.000 3.081 78 T HA 0.517 4.866 4.350 -0.000 0.000 0.255 78 T C 0.652 175.446 174.700 0.157 0.000 1.113 78 T CA 0.815 62.974 62.100 0.099 0.000 1.082 78 T CB 0.855 69.778 68.868 0.092 0.000 0.939 78 T HN 0.827 nan 8.240 nan 0.000 0.506 79 V N 1.649 121.654 119.914 0.151 0.000 2.638 79 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 79 V C -1.217 174.969 176.094 0.154 0.000 1.052 79 V CA -1.286 61.139 62.300 0.207 0.000 0.885 79 V CB 2.049 33.959 31.823 0.145 0.000 0.999 79 V HN 0.306 nan 8.190 nan 0.000 0.424 80 D N 3.166 123.672 120.400 0.176 0.000 2.256 80 D HA 0.367 5.007 4.640 -0.000 0.000 0.240 80 D C 0.922 177.306 176.300 0.139 0.000 1.062 80 D CA -0.400 53.680 54.000 0.134 0.000 0.832 80 D CB 2.165 43.032 40.800 0.111 0.000 1.135 80 D HN 0.443 nan 8.370 nan 0.000 0.484 81 L N 2.434 123.723 121.223 0.110 0.000 2.261 81 L HA -0.137 4.203 4.340 -0.000 0.000 0.216 81 L C 1.130 178.074 176.870 0.124 0.000 1.114 81 L CA 1.011 55.908 54.840 0.096 0.000 0.777 81 L CB 0.033 42.135 42.059 0.072 0.000 0.910 81 L HN 0.389 nan 8.230 nan 0.000 0.440 82 D N -0.549 119.929 120.400 0.130 0.000 2.369 82 D HA 0.017 4.657 4.640 -0.000 0.000 0.211 82 D C 0.540 176.927 176.300 0.145 0.000 1.077 82 D CA 0.094 54.181 54.000 0.146 0.000 0.842 82 D CB 0.300 41.173 40.800 0.122 0.000 0.947 82 D HN 0.546 nan 8.370 nan 0.000 0.509 83 E N 1.979 122.270 120.200 0.152 0.000 2.343 83 E HA 0.290 4.640 4.350 -0.000 0.000 0.269 83 E C -2.541 174.170 176.600 0.186 0.000 1.047 83 E CA -1.923 54.563 56.400 0.143 0.000 0.874 83 E CB 0.972 30.747 29.700 0.126 0.000 1.033 83 E HN -0.180 nan 8.360 nan 0.000 0.409 84 P HA -0.026 nan 4.420 nan 0.000 0.269 84 P C 0.750 178.195 177.300 0.243 0.000 1.209 84 P CA 0.031 63.229 63.100 0.164 0.000 0.776 84 P CB 0.520 32.280 31.700 0.101 0.000 0.876 85 I N -0.373 120.392 120.570 0.325 0.000 3.564 85 I HA -0.053 4.117 4.170 -0.000 0.000 0.294 85 I C 1.327 177.697 176.117 0.422 0.000 1.289 85 I CA 0.437 62.071 61.300 0.557 0.000 1.325 85 I CB -1.189 37.133 38.000 0.537 0.000 1.039 85 I HN 0.191 nan 8.210 nan 0.000 0.474 86 T N -0.613 114.054 114.554 0.189 0.000 2.929 86 T HA -0.208 4.142 4.350 -0.000 0.000 0.271 86 T C 1.941 176.576 174.700 -0.109 0.000 1.085 86 T CA 1.391 63.531 62.100 0.067 0.000 1.125 86 T CB -0.533 68.353 68.868 0.030 0.000 0.874 86 T HN 0.562 nan 8.240 nan 0.000 0.494 87 R N -0.244 120.080 120.500 -0.294 0.000 2.127 87 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 87 R C 1.748 177.543 176.300 -0.841 0.000 1.134 87 R CA 1.717 57.398 56.100 -0.698 0.000 0.975 87 R CB -0.188 29.390 30.300 -1.203 0.000 0.865 87 R HN 0.604 nan 8.270 nan 0.000 0.447 88 W N -1.200 119.820 121.300 -0.466 0.000 2.871 88 W HA 0.203 4.863 4.660 -0.000 0.000 0.267 88 W C -0.258 175.664 176.519 -0.995 0.000 1.180 88 W CA -0.285 56.511 57.345 -0.915 0.000 1.463 88 W CB 0.373 28.998 29.460 -1.391 0.000 0.966 88 W HN -0.092 nan 8.180 nan 0.000 0.605 89 F N 1.511 121.562 119.950 0.169 0.000 2.622 89 F HA 0.330 4.857 4.527 -0.000 0.000 0.338 89 F C -1.675 174.148 175.800 0.038 0.000 1.334 89 F CA -2.297 55.756 58.000 0.089 0.000 1.179 89 F CB -0.088 38.976 39.000 0.107 0.000 1.471 89 F HN -0.342 nan 8.300 nan 0.000 0.576 90 P HA -0.140 nan 4.420 nan 0.000 0.218 90 P C 0.484 177.812 177.300 0.046 0.000 1.149 90 P CA 1.534 64.657 63.100 0.038 0.000 0.817 90 P CB 0.487 32.178 31.700 -0.015 0.000 0.785 91 D N -0.757 119.669 120.400 0.043 0.000 2.349 91 D HA 0.091 4.731 4.640 -0.000 0.000 0.214 91 D C 0.820 177.094 176.300 -0.043 0.000 1.063 91 D CA -0.191 53.809 54.000 -0.000 0.000 0.847 91 D CB 0.123 40.915 40.800 -0.014 0.000 0.933 91 D HN 0.205 nan 8.370 nan 0.000 0.513 92 L N 2.469 123.688 121.223 -0.007 0.000 2.477 92 L HA 0.171 4.510 4.340 -0.000 0.000 0.272 92 L C -2.261 174.577 176.870 -0.055 0.000 1.157 92 L CA -1.205 53.573 54.840 -0.103 0.000 0.889 92 L CB 0.592 42.666 42.059 0.025 0.000 1.158 92 L HN -0.312 nan 8.230 nan 0.000 0.473 93 P HA -0.048 nan 4.420 nan 0.000 0.261 93 P C -0.521 176.844 177.300 0.109 0.000 1.173 93 P CA 0.344 63.453 63.100 0.015 0.000 0.760 93 P CB 0.295 32.027 31.700 0.053 0.000 0.783 94 K N 1.074 121.526 120.400 0.087 0.000 3.407 94 K HA -0.284 4.036 4.320 -0.000 0.000 0.312 94 K C 1.178 177.839 176.600 0.101 0.000 1.302 94 K CA 0.801 57.145 56.287 0.095 0.000 0.931 94 K CB -2.122 30.439 32.500 0.101 0.000 1.257 94 K HN 0.528 nan 8.250 nan 0.000 0.454 95 A N 0.939 123.823 122.820 0.107 0.000 2.024 95 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 95 A C 2.401 180.059 177.584 0.124 0.000 1.164 95 A CA 1.946 54.062 52.037 0.132 0.000 0.643 95 A CB -0.409 18.689 19.000 0.162 0.000 0.806 95 A HN 0.564 nan 8.150 nan 0.000 0.451 96 A N -1.034 121.846 122.820 0.099 0.000 2.019 96 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 96 A C 1.845 179.495 177.584 0.109 0.000 1.164 96 A CA 1.610 53.702 52.037 0.091 0.000 0.644 96 A CB -0.274 18.768 19.000 0.069 0.000 0.805 96 A HN 0.568 nan 8.150 nan 0.000 0.449 97 Q N -0.926 118.945 119.800 0.117 0.000 2.246 97 Q HA 0.370 4.710 4.340 -0.000 0.000 0.202 97 Q C -0.344 175.746 176.000 0.149 0.000 0.883 97 Q CA 0.166 56.058 55.803 0.148 0.000 0.952 97 Q CB 0.391 29.218 28.738 0.148 0.000 1.078 97 Q HN 0.601 nan 8.270 nan 0.000 0.493 98 M N 2.580 122.251 119.600 0.118 0.000 2.027 98 M HA 0.361 4.841 4.480 -0.000 0.000 0.329 98 M C -2.452 173.923 176.300 0.125 0.000 0.971 98 M CA -2.058 53.283 55.300 0.069 0.000 0.933 98 M CB 1.322 33.949 32.600 0.045 0.000 1.392 98 M HN -0.174 nan 8.290 nan 0.000 0.394 99 P HA 0.078 nan 4.420 nan 0.000 0.272 99 P C 0.951 178.326 177.300 0.125 0.000 1.223 99 P CA -0.310 62.901 63.100 0.186 0.000 0.784 99 P CB 1.189 33.052 31.700 0.271 0.000 0.923 100 V N 3.261 123.261 119.914 0.143 0.000 2.317 100 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 100 V C 2.783 178.870 176.094 -0.012 0.000 1.065 100 V CA 2.825 65.159 62.300 0.057 0.000 1.049 100 V CB -1.365 30.492 31.823 0.057 0.000 0.651 100 V HN 0.698 nan 8.190 nan 0.000 0.450 101 R N 0.489 121.025 120.500 0.061 0.000 2.127 101 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 101 R C 2.178 178.516 176.300 0.063 0.000 1.134 101 R CA 2.195 58.365 56.100 0.117 0.000 0.975 101 R CB -0.753 29.673 30.300 0.210 0.000 0.865 101 R HN 0.487 nan 8.270 nan 0.000 0.447 102 I N 1.065 121.585 120.570 -0.084 0.000 2.830 102 I HA -0.132 4.038 4.170 -0.000 0.000 0.263 102 I C 1.735 177.666 176.117 -0.309 0.000 1.230 102 I CA 0.704 61.804 61.300 -0.334 0.000 1.480 102 I CB 0.134 37.797 38.000 -0.562 0.000 1.095 102 I HN 0.261 nan 8.210 nan 0.000 0.455 103 L N -0.174 120.890 121.223 -0.266 0.000 2.291 103 L HA -0.149 4.191 4.340 -0.000 0.000 0.214 103 L C 1.978 178.508 176.870 -0.567 0.000 1.120 103 L CA 0.948 55.572 54.840 -0.361 0.000 0.799 103 L CB -0.223 41.630 42.059 -0.343 0.000 0.925 103 L HN 0.293 nan 8.230 nan 0.000 0.446 104 L N -0.307 120.639 121.223 -0.461 0.000 2.515 104 L HA 0.051 4.391 4.340 -0.000 0.000 0.223 104 L C 1.516 178.195 176.870 -0.318 0.000 1.079 104 L CA 0.114 54.663 54.840 -0.485 0.000 0.857 104 L CB -0.189 41.737 42.059 -0.222 0.000 1.050 104 L HN 0.372 nan 8.230 nan 0.000 0.476 105 N N -1.879 116.626 118.700 -0.325 0.000 2.230 105 N HA -0.103 4.637 4.740 -0.000 0.000 0.202 105 N C 0.377 175.799 175.510 -0.146 0.000 1.119 105 N CA -0.167 52.707 53.050 -0.295 0.000 0.851 105 N CB -0.233 38.033 38.487 -0.367 0.000 0.990 105 N HN 0.204 nan 8.380 nan 0.000 0.497 106 H N -0.257 118.740 119.070 -0.122 0.000 2.899 106 H HA -0.114 4.442 4.556 -0.000 0.000 0.282 106 H C -0.190 175.070 175.328 -0.114 0.000 1.198 106 H CA 0.889 56.875 56.048 -0.102 0.000 1.140 106 H CB -1.501 28.219 29.762 -0.071 0.000 1.317 106 H HN 0.527 nan 8.280 nan 0.000 0.375 107 R N -0.079 120.331 120.500 -0.150 0.000 2.565 107 R HA 0.111 4.451 4.340 -0.000 0.000 0.347 107 R C 1.735 177.853 176.300 -0.302 0.000 1.010 107 R CA 0.716 56.671 56.100 -0.242 0.000 1.126 107 R CB 0.634 30.800 30.300 -0.225 0.000 1.331 107 R HN 0.285 nan 8.270 nan 0.000 0.552 108 S N -0.415 115.151 115.700 -0.224 0.000 2.428 108 S HA -0.004 4.466 4.470 -0.000 0.000 0.230 108 S C 1.671 176.245 174.600 -0.043 0.000 1.014 108 S CA 0.892 58.961 58.200 -0.219 0.000 0.957 108 S CB 0.066 63.153 63.200 -0.188 0.000 0.784 108 S HN 0.445 nan 8.310 nan 0.000 0.499 109 G N 0.961 109.824 108.800 0.105 0.000 2.162 109 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 109 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 109 G C 0.003 174.862 174.900 -0.069 0.000 0.976 109 G CA 0.287 45.414 45.100 0.045 0.000 0.655 109 G HN 0.563 nan 8.290 nan 0.000 0.533 110 L N 2.345 123.521 121.223 -0.078 0.000 2.514 110 L HA 0.264 4.604 4.340 -0.000 0.000 0.280 110 L C -1.023 175.715 176.870 -0.220 0.000 1.223 110 L CA -1.330 53.407 54.840 -0.172 0.000 0.864 110 L CB 0.267 42.237 42.059 -0.149 0.000 1.118 110 L HN 0.046 nan 8.230 nan 0.000 0.494 111 P HA 0.091 nan 4.420 nan 0.000 0.271 111 P C -1.170 176.021 177.300 -0.181 0.000 1.216 111 P CA -0.295 62.627 63.100 -0.296 0.000 0.776 111 P CB 1.021 32.467 31.700 -0.424 0.000 0.881 112 D N 0.654 121.007 120.400 -0.079 0.000 2.217 112 D HA 0.376 5.016 4.640 -0.000 0.000 0.248 112 D C 0.541 176.872 176.300 0.052 0.000 1.008 112 D CA -0.482 53.490 54.000 -0.047 0.000 0.914 112 D CB 0.655 41.395 40.800 -0.099 0.000 1.182 112 D HN 0.335 nan 8.370 nan 0.000 0.451 113 F N -0.069 119.934 119.950 0.089 0.000 2.694 113 F HA 0.369 4.896 4.527 -0.000 0.000 0.292 113 F C 1.740 177.637 175.800 0.161 0.000 1.121 113 F CA -0.322 57.788 58.000 0.184 0.000 1.352 113 F CB -0.334 38.786 39.000 0.199 0.000 1.107 113 F HN 0.345 nan 8.300 nan 0.000 0.597 114 E N 1.206 121.180 120.200 -0.376 0.000 2.110 114 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 114 E C 1.573 178.168 176.600 -0.010 0.000 0.988 114 E CA 1.829 58.107 56.400 -0.203 0.000 0.804 114 E CB -0.159 29.329 29.700 -0.353 0.000 0.745 114 E HN 0.432 nan 8.360 nan 0.000 0.458 115 T N 0.008 114.560 114.554 -0.004 0.000 2.915 115 T HA -0.054 4.295 4.350 -0.000 0.000 0.269 115 T C 1.864 176.609 174.700 0.075 0.000 1.071 115 T CA 1.263 63.380 62.100 0.028 0.000 1.132 115 T CB -0.005 68.876 68.868 0.021 0.000 0.878 115 T HN 0.058 nan 8.240 nan 0.000 0.479 116 S N 0.218 116.006 115.700 0.145 0.000 2.470 116 S HA 0.306 4.776 4.470 -0.000 0.000 0.222 116 S C 0.805 175.593 174.600 0.313 0.000 1.024 116 S CA -0.088 58.218 58.200 0.176 0.000 0.931 116 S CB -0.048 63.197 63.200 0.075 0.000 0.791 116 S HN 0.437 nan 8.310 nan 0.000 0.513 117 M N 4.137 123.952 119.600 0.358 0.000 2.217 117 M HA 0.154 4.634 4.480 -0.000 0.000 0.352 117 M C -2.382 174.054 176.300 0.226 0.000 1.376 117 M CA -1.901 53.550 55.300 0.252 0.000 1.107 117 M CB 0.582 33.278 32.600 0.159 0.000 1.723 117 M HN -0.038 nan 8.290 nan 0.000 0.461 118 P HA -0.047 nan 4.420 nan 0.000 0.269 118 P C -0.087 177.354 177.300 0.234 0.000 1.209 118 P CA 0.043 63.236 63.100 0.155 0.000 0.776 118 P CB 0.617 32.381 31.700 0.106 0.000 0.876 119 M N 2.174 121.868 119.600 0.157 0.000 2.236 119 M HA 0.064 4.544 4.480 -0.000 0.000 0.266 119 M C 0.435 176.892 176.300 0.262 0.000 1.070 119 M CA 1.412 56.863 55.300 0.252 0.000 1.137 119 M CB 0.125 32.781 32.600 0.093 0.000 1.378 119 M HN 0.212 nan 8.290 nan 0.000 0.426 120 I N 0.829 121.391 120.570 -0.013 0.000 2.330 120 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 120 I C -0.490 175.592 176.117 -0.059 0.000 1.025 120 I CA -0.489 60.735 61.300 -0.126 0.000 1.197 120 I CB 1.242 38.935 38.000 -0.512 0.000 1.358 120 I HN 0.048 nan 8.210 nan 0.000 0.467 121 S N 3.747 119.442 115.700 -0.009 0.000 2.542 121 S HA 0.289 4.758 4.470 -0.000 0.000 0.276 121 S C -0.548 174.029 174.600 -0.038 0.000 1.148 121 S CA -0.641 57.542 58.200 -0.028 0.000 0.886 121 S CB 1.579 64.782 63.200 0.006 0.000 1.109 121 S HN 0.577 nan 8.310 nan 0.000 0.458 122 D N 1.941 122.309 120.400 -0.053 0.000 2.363 122 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 122 D C 0.355 176.602 176.300 -0.087 0.000 1.093 122 D CA 0.039 54.006 54.000 -0.057 0.000 0.837 122 D CB 0.360 41.129 40.800 -0.051 0.000 0.948 122 D HN 0.464 nan 8.370 nan 0.000 0.507 123 K N 0.705 121.032 120.400 -0.122 0.000 2.436 123 K HA 0.100 4.420 4.320 -0.000 0.000 0.275 123 K C -0.249 176.241 176.600 -0.183 0.000 0.999 123 K CA 0.191 56.342 56.287 -0.227 0.000 0.980 123 K CB 0.585 32.841 32.500 -0.406 0.000 0.919 123 K HN -0.254 nan 8.250 nan 0.000 0.484 124 S N 3.241 118.812 115.700 -0.215 0.000 2.442 124 S HA 0.279 4.749 4.470 -0.000 0.000 0.297 124 S C -1.312 173.173 174.600 -0.192 0.000 1.131 124 S CA -0.685 57.442 58.200 -0.122 0.000 1.092 124 S CB 0.267 63.415 63.200 -0.088 0.000 0.998 124 S HN 0.442 nan 8.310 nan 0.000 0.478 125 W N 1.840 123.055 121.300 -0.143 0.000 2.512 125 W HA 0.499 5.159 4.660 -0.000 0.000 0.335 125 W C 0.784 177.246 176.519 -0.095 0.000 1.088 125 W CA -0.634 56.628 57.345 -0.139 0.000 1.236 125 W CB 0.910 30.256 29.460 -0.191 0.000 1.307 125 W HN 0.563 nan 8.180 nan 0.000 0.567 126 T N -1.225 113.440 114.554 0.185 0.000 2.945 126 T HA 0.621 4.971 4.350 -0.000 0.000 0.286 126 T C 0.910 175.706 174.700 0.159 0.000 1.025 126 T CA -0.272 61.914 62.100 0.144 0.000 1.039 126 T CB 1.693 70.626 68.868 0.108 0.000 1.068 126 T HN 0.538 nan 8.240 nan 0.000 0.497 127 A N 1.054 123.968 122.820 0.155 0.000 1.859 127 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 127 A C 2.329 179.982 177.584 0.116 0.000 1.198 127 A CA 2.271 54.389 52.037 0.136 0.000 0.629 127 A CB -1.411 17.711 19.000 0.202 0.000 0.830 127 A HN 0.894 nan 8.150 nan 0.000 0.446 128 Q N -0.228 119.658 119.800 0.144 0.000 2.170 128 Q HA -0.182 4.158 4.340 -0.000 0.000 0.203 128 Q C 1.928 178.023 176.000 0.159 0.000 0.976 128 Q CA 2.150 58.040 55.803 0.144 0.000 0.858 128 Q CB -0.342 28.483 28.738 0.143 0.000 0.907 128 Q HN 0.774 nan 8.270 nan 0.000 0.433 129 E N -0.476 119.827 120.200 0.172 0.000 2.077 129 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 129 E C 1.828 178.621 176.600 0.323 0.000 0.989 129 E CA 1.350 57.890 56.400 0.234 0.000 0.800 129 E CB -0.157 29.670 29.700 0.211 0.000 0.746 129 E HN 0.516 nan 8.360 nan 0.000 0.452 130 I N 0.350 121.039 120.570 0.197 0.000 2.226 130 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 130 I C 2.377 178.541 176.117 0.078 0.000 1.100 130 I CA 0.641 61.906 61.300 -0.057 0.000 1.374 130 I CB -0.154 37.542 38.000 -0.506 0.000 1.057 130 I HN 0.038 nan 8.210 nan 0.000 0.413 131 V N 0.775 120.762 119.914 0.121 0.000 2.261 131 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 131 V C 2.108 178.429 176.094 0.378 0.000 1.047 131 V CA 2.088 64.522 62.300 0.222 0.000 1.015 131 V CB -0.690 31.233 31.823 0.167 0.000 0.642 131 V HN 0.396 nan 8.190 nan 0.000 0.446 132 D N -0.473 120.116 120.400 0.315 0.000 2.123 132 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 132 D C 1.901 178.428 176.300 0.379 0.000 0.992 132 D CA 1.400 55.583 54.000 0.306 0.000 0.833 132 D CB -0.399 40.535 40.800 0.224 0.000 0.954 132 D HN 0.444 nan 8.370 nan 0.000 0.455 133 F N 1.805 121.925 119.950 0.283 0.000 2.095 133 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 133 F C 2.467 178.490 175.800 0.371 0.000 1.104 133 F CA 1.345 59.567 58.000 0.371 0.000 1.232 133 F CB -0.152 39.085 39.000 0.395 0.000 0.987 133 F HN -0.162 nan 8.300 nan 0.000 0.475 134 S N 0.341 116.295 115.700 0.423 0.000 2.359 134 S HA -0.244 4.226 4.470 -0.000 0.000 0.223 134 S C 1.854 176.481 174.600 0.043 0.000 1.039 134 S CA 1.878 60.219 58.200 0.235 0.000 1.042 134 S CB -0.961 62.353 63.200 0.190 0.000 0.915 134 S HN 0.382 nan 8.310 nan 0.000 0.439 135 F N 1.404 121.402 119.950 0.080 0.000 2.269 135 F HA -0.007 4.520 4.527 -0.000 0.000 0.301 135 F C 2.494 178.262 175.800 -0.053 0.000 1.082 135 F CA 1.007 59.017 58.000 0.017 0.000 1.360 135 F CB -0.199 38.813 39.000 0.020 0.000 1.041 135 F HN 0.080 nan 8.300 nan 0.000 0.512 136 R N -0.827 119.705 120.500 0.052 0.000 2.090 136 R HA -0.096 4.244 4.340 -0.000 0.000 0.228 136 R C 1.337 177.361 176.300 -0.459 0.000 1.110 136 R CA 1.730 57.692 56.100 -0.231 0.000 0.973 136 R CB -0.189 29.905 30.300 -0.343 0.000 0.869 136 R HN 0.304 nan 8.270 nan 0.000 0.440 137 H N -1.667 117.291 119.070 -0.186 0.000 2.788 137 H HA 0.329 4.885 4.556 -0.000 0.000 0.262 137 H C 0.742 176.001 175.328 -0.115 0.000 0.968 137 H CA 0.255 56.178 56.048 -0.208 0.000 1.218 137 H CB 0.686 30.194 29.762 -0.422 0.000 1.443 137 H HN 0.278 nan 8.280 nan 0.000 0.478 138 G N 0.475 109.275 108.800 -0.000 0.000 2.563 138 G HA2 0.409 4.369 3.960 -0.000 0.000 0.283 138 G HA3 0.409 4.369 3.960 -0.000 0.000 0.283 138 G C -0.755 174.109 174.900 -0.060 0.000 1.309 138 G CA -0.336 44.746 45.100 -0.030 0.000 1.022 138 G HN 0.071 nan 8.290 nan 0.000 0.501 139 V N 0.113 119.982 119.914 -0.074 0.000 2.409 139 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 139 V C -0.050 175.977 176.094 -0.112 0.000 1.020 139 V CA -0.601 61.654 62.300 -0.075 0.000 0.848 139 V CB 1.293 33.080 31.823 -0.060 0.000 0.990 139 V HN 0.800 nan 8.190 nan 0.000 0.430 140 Q N 4.496 124.238 119.800 -0.097 0.000 2.256 140 Q HA 0.482 4.821 4.340 -0.000 0.000 0.254 140 Q C -0.607 175.334 176.000 -0.099 0.000 0.916 140 Q CA -0.450 55.290 55.803 -0.105 0.000 0.932 140 Q CB 1.200 29.918 28.738 -0.034 0.000 1.207 140 Q HN 0.686 nan 8.270 nan 0.000 0.426 141 K N 2.096 122.402 120.400 -0.158 0.000 2.280 141 K HA 0.358 4.678 4.320 -0.000 0.000 0.234 141 K C -0.679 175.874 176.600 -0.078 0.000 1.028 141 K CA -1.053 55.114 56.287 -0.200 0.000 0.882 141 K CB 0.941 33.110 32.500 -0.552 0.000 1.194 141 K HN 0.564 nan 8.250 nan 0.000 0.458 142 E N 2.048 122.243 120.200 -0.009 0.000 2.392 142 E HA 0.118 4.468 4.350 -0.000 0.000 0.264 142 E C -2.356 174.339 176.600 0.158 0.000 1.024 142 E CA -1.966 54.488 56.400 0.090 0.000 0.903 142 E CB 0.016 29.790 29.700 0.122 0.000 0.963 142 E HN 0.210 nan 8.360 nan 0.000 0.432 143 P HA -0.122 nan 4.420 nan 0.000 0.264 143 P C -0.508 176.888 177.300 0.159 0.000 1.183 143 P CA 0.492 63.598 63.100 0.009 0.000 0.763 143 P CB 0.084 31.775 31.700 -0.016 0.000 0.807 144 W N -0.215 121.137 121.300 0.087 0.000 2.829 144 W HA -0.264 4.396 4.660 -0.000 0.000 0.293 144 W C 1.478 177.985 176.519 -0.021 0.000 1.133 144 W CA 0.875 58.225 57.345 0.009 0.000 0.572 144 W CB -2.965 26.512 29.460 0.029 0.000 2.175 144 W HN 0.672 nan 8.180 nan 0.000 1.311 145 H N -0.793 118.374 119.070 0.163 0.000 2.421 145 H HA 0.365 4.921 4.556 -0.000 0.000 0.298 145 H C 1.492 176.882 175.328 0.103 0.000 1.087 145 H CA 1.673 57.789 56.048 0.113 0.000 1.330 145 H CB -0.180 29.619 29.762 0.062 0.000 1.388 145 H HN 0.275 nan 8.280 nan 0.000 0.526 146 G N -0.676 107.745 108.800 -0.632 0.000 2.327 146 G HA2 0.220 4.180 3.960 -0.000 0.000 0.291 146 G HA3 0.220 4.180 3.960 -0.000 0.000 0.291 146 G C -1.662 172.948 174.900 -0.483 0.000 1.290 146 G CA -0.440 44.450 45.100 -0.350 0.000 0.857 146 G HN 0.273 nan 8.290 nan 0.000 0.520 147 M N 1.274 120.780 119.600 -0.155 0.000 2.113 147 M HA 0.667 5.147 4.480 -0.000 0.000 0.352 147 M C -0.690 175.650 176.300 0.066 0.000 1.170 147 M CA -0.265 55.011 55.300 -0.041 0.000 1.053 147 M CB 0.731 33.356 32.600 0.041 0.000 1.601 147 M HN 0.713 nan 8.290 nan 0.000 0.459 148 E N 4.920 125.201 120.200 0.135 0.000 2.281 148 E HA 0.181 4.531 4.350 -0.000 0.000 0.266 148 E C -1.881 174.856 176.600 0.230 0.000 0.893 148 E CA -0.590 55.939 56.400 0.215 0.000 0.798 148 E CB 1.285 31.150 29.700 0.275 0.000 1.245 148 E HN 0.619 nan 8.360 nan 0.000 0.410 149 Y N 3.545 123.890 120.300 0.074 0.000 2.865 149 Y HA 0.009 4.559 4.550 -0.000 0.000 0.338 149 Y C -0.344 175.680 175.900 0.206 0.000 1.269 149 Y CA 1.167 59.295 58.100 0.047 0.000 1.585 149 Y CB 0.632 39.089 38.460 -0.005 0.000 1.224 149 Y HN 0.376 nan 8.280 nan 0.000 0.554 150 S N 6.169 121.981 115.700 0.187 0.000 2.640 150 S HA 0.324 4.794 4.470 -0.000 0.000 0.320 150 S C 0.329 174.946 174.600 0.029 0.000 1.097 150 S CA -0.901 57.353 58.200 0.089 0.000 1.092 150 S CB 0.337 63.564 63.200 0.046 0.000 0.988 150 S HN 0.876 nan 8.310 nan 0.000 0.470 151 N N 3.081 121.794 118.700 0.021 0.000 2.250 151 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 151 N C 1.364 177.049 175.510 0.291 0.000 1.017 151 N CA 1.255 54.354 53.050 0.083 0.000 0.866 151 N CB -0.314 38.033 38.487 -0.233 0.000 0.985 151 N HN 0.595 nan 8.380 nan 0.000 0.429 152 T N 0.547 115.255 114.554 0.256 0.000 2.759 152 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 152 T C 1.972 176.714 174.700 0.071 0.000 1.042 152 T CA 1.429 63.688 62.100 0.265 0.000 1.140 152 T CB -0.627 68.324 68.868 0.137 0.000 0.864 152 T HN 0.381 nan 8.240 nan 0.000 0.455 153 G N -0.271 108.523 108.800 -0.009 0.000 2.442 153 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 153 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 153 G C 1.231 175.991 174.900 -0.232 0.000 1.141 153 G CA 0.492 45.495 45.100 -0.161 0.000 0.763 153 G HN 0.504 nan 8.290 nan 0.000 0.554 154 Y N 0.218 120.448 120.300 -0.115 0.000 2.314 154 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 154 Y C 2.982 178.817 175.900 -0.108 0.000 1.129 154 Y CA 0.657 58.687 58.100 -0.117 0.000 1.201 154 Y CB -0.075 38.328 38.460 -0.094 0.000 0.999 154 Y HN 0.050 nan 8.280 nan 0.000 0.541 155 V N 0.086 120.050 119.914 0.084 0.000 2.295 155 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 155 V C 2.201 178.271 176.094 -0.041 0.000 1.049 155 V CA 1.732 64.044 62.300 0.021 0.000 1.024 155 V CB -0.780 31.061 31.823 0.030 0.000 0.648 155 V HN 0.385 nan 8.190 nan 0.000 0.447 156 L N 0.104 121.254 121.223 -0.122 0.000 2.083 156 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 156 L C 2.742 179.553 176.870 -0.098 0.000 1.083 156 L CA 1.490 56.187 54.840 -0.238 0.000 0.752 156 L CB -0.824 40.947 42.059 -0.481 0.000 0.899 156 L HN 0.360 nan 8.230 nan 0.000 0.433 157 A N 0.460 123.167 122.820 -0.189 0.000 1.877 157 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 157 A C 2.437 179.920 177.584 -0.168 0.000 1.186 157 A CA 1.796 53.691 52.037 -0.237 0.000 0.620 157 A CB -1.374 17.404 19.000 -0.371 0.000 0.822 157 A HN 0.431 nan 8.150 nan 0.000 0.443 158 G N -0.633 108.072 108.800 -0.159 0.000 2.440 158 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 158 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 158 G C 1.639 176.595 174.900 0.092 0.000 1.154 158 G CA 1.328 46.337 45.100 -0.152 0.000 0.767 158 G HN 0.483 nan 8.290 nan 0.000 0.552 159 M N -0.156 119.519 119.600 0.125 0.000 2.159 159 M HA 0.061 4.541 4.480 -0.000 0.000 0.263 159 M C 2.511 178.880 176.300 0.115 0.000 1.063 159 M CA 1.133 56.565 55.300 0.220 0.000 1.110 159 M CB -0.293 32.528 32.600 0.368 0.000 1.374 159 M HN 0.192 nan 8.290 nan 0.000 0.411 160 I N 0.010 120.543 120.570 -0.061 0.000 2.315 160 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 160 I C 2.205 178.175 176.117 -0.244 0.000 1.117 160 I CA 1.183 62.199 61.300 -0.475 0.000 1.404 160 I CB -0.281 37.150 38.000 -0.948 0.000 1.071 160 I HN 0.256 nan 8.210 nan 0.000 0.419 161 I N 0.688 121.165 120.570 -0.156 0.000 2.179 161 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 161 I C 2.842 178.930 176.117 -0.048 0.000 1.088 161 I CA 1.368 62.585 61.300 -0.138 0.000 1.357 161 I CB -0.510 37.437 38.000 -0.087 0.000 1.051 161 I HN 0.183 nan 8.210 nan 0.000 0.409 162 A N 0.121 122.975 122.820 0.057 0.000 1.883 162 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 162 A C 2.371 179.996 177.584 0.069 0.000 1.186 162 A CA 2.039 54.119 52.037 0.071 0.000 0.624 162 A CB -1.163 17.913 19.000 0.127 0.000 0.822 162 A HN 0.540 nan 8.150 nan 0.000 0.444 163 H N -0.630 118.455 119.070 0.026 0.000 2.389 163 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 163 H C 1.795 177.158 175.328 0.058 0.000 1.081 163 H CA 1.675 57.759 56.048 0.059 0.000 1.345 163 H CB 0.081 29.917 29.762 0.124 0.000 1.393 163 H HN 0.415 nan 8.280 nan 0.000 0.520 164 E N -0.103 120.159 120.200 0.102 0.000 2.106 164 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 164 E C 2.288 178.858 176.600 -0.049 0.000 0.984 164 E CA 1.660 58.088 56.400 0.046 0.000 0.806 164 E CB -0.360 29.380 29.700 0.065 0.000 0.750 164 E HN 0.686 nan 8.360 nan 0.000 0.458 165 T N -3.191 111.322 114.554 -0.069 0.000 3.067 165 T HA 0.207 4.557 4.350 -0.000 0.000 0.257 165 T C 1.551 176.220 174.700 -0.050 0.000 1.105 165 T CA 0.811 62.878 62.100 -0.055 0.000 1.104 165 T CB 0.166 69.006 68.868 -0.047 0.000 0.925 165 T HN 0.230 nan 8.240 nan 0.000 0.498 166 G N 1.226 109.983 108.800 -0.072 0.000 2.153 166 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 166 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 166 G C -0.119 174.752 174.900 -0.048 0.000 0.994 166 G CA 0.496 45.553 45.100 -0.073 0.000 0.698 166 G HN 0.737 nan 8.290 nan 0.000 0.521 167 K N -0.490 119.882 120.400 -0.046 0.000 2.536 167 K HA 0.525 4.845 4.320 -0.000 0.000 0.269 167 K C -2.850 173.682 176.600 -0.114 0.000 0.965 167 K CA -2.348 53.900 56.287 -0.064 0.000 0.860 167 K CB 2.270 34.744 32.500 -0.043 0.000 1.423 167 K HN -0.113 nan 8.250 nan 0.000 0.438 168 P HA -0.115 nan 4.420 nan 0.000 0.266 168 P C -0.045 177.055 177.300 -0.333 0.000 1.186 168 P CA 0.301 63.083 63.100 -0.530 0.000 0.767 168 P CB 0.105 31.283 31.700 -0.870 0.000 0.820 169 Y N 0.836 121.043 120.300 -0.155 0.000 2.384 169 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 169 Y C 1.949 177.873 175.900 0.039 0.000 1.152 169 Y CA 1.277 59.377 58.100 -0.000 0.000 1.258 169 Y CB -2.038 36.460 38.460 0.063 0.000 0.979 169 Y HN 0.298 nan 8.280 nan 0.000 0.549 170 S N -0.178 115.455 115.700 -0.111 0.000 2.383 170 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 170 S C 1.437 176.046 174.600 0.015 0.000 1.030 170 S CA 1.392 59.617 58.200 0.041 0.000 1.002 170 S CB -0.622 62.606 63.200 0.046 0.000 0.829 170 S HN 0.473 nan 8.310 nan 0.000 0.467 171 D N 0.973 121.366 120.400 -0.013 0.000 2.117 171 D HA -0.076 4.563 4.640 -0.000 0.000 0.197 171 D C 1.816 178.120 176.300 0.007 0.000 0.987 171 D CA 1.509 55.508 54.000 -0.000 0.000 0.829 171 D CB -0.594 40.205 40.800 -0.003 0.000 0.961 171 D HN 0.652 nan 8.370 nan 0.000 0.460 172 H N -0.246 118.793 119.070 -0.051 0.000 2.326 172 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 172 H C 1.832 177.086 175.328 -0.124 0.000 1.081 172 H CA 1.085 57.103 56.048 -0.051 0.000 1.334 172 H CB -0.269 29.490 29.762 -0.004 0.000 1.385 172 H HN -0.026 nan 8.280 nan 0.000 0.504 173 L N 0.453 121.562 121.223 -0.189 0.000 2.083 173 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 173 L C 2.718 178.981 176.870 -1.012 0.000 1.083 173 L CA 1.870 56.382 54.840 -0.546 0.000 0.752 173 L CB -0.762 41.024 42.059 -0.456 0.000 0.899 173 L HN 0.282 nan 8.230 nan 0.000 0.433 174 R N -0.660 119.449 120.500 -0.653 0.000 2.062 174 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 174 R C 2.501 178.684 176.300 -0.194 0.000 1.128 174 R CA 1.513 57.384 56.100 -0.382 0.000 0.960 174 R CB -0.140 30.163 30.300 0.005 0.000 0.855 174 R HN 0.490 nan 8.270 nan 0.000 0.432 175 S N 0.044 115.648 115.700 -0.159 0.000 2.387 175 S HA -0.016 4.454 4.470 -0.000 0.000 0.226 175 S C 1.828 176.356 174.600 -0.119 0.000 1.026 175 S CA 0.390 58.534 58.200 -0.093 0.000 0.972 175 S CB -0.061 63.106 63.200 -0.055 0.000 0.814 175 S HN 0.304 nan 8.310 nan 0.000 0.477 176 R N 0.341 120.707 120.500 -0.222 0.000 2.254 176 R HA 0.455 4.795 4.340 -0.000 0.000 0.195 176 R C 1.584 177.806 176.300 -0.129 0.000 0.957 176 R CA 0.498 56.477 56.100 -0.202 0.000 1.024 176 R CB -0.299 29.784 30.300 -0.362 0.000 0.952 176 R HN 0.514 nan 8.270 nan 0.000 0.484 177 I N -1.380 119.089 120.570 -0.168 0.000 3.623 177 I HA 0.045 4.215 4.170 -0.000 0.000 0.253 177 I C 1.315 177.521 176.117 0.150 0.000 1.144 177 I CA 0.130 61.430 61.300 0.000 0.000 1.461 177 I CB -0.182 37.835 38.000 0.028 0.000 1.575 177 I HN -0.205 nan 8.210 nan 0.000 0.445 178 F N 2.026 121.991 119.950 0.024 0.000 2.113 178 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 178 F C 2.700 178.488 175.800 -0.020 0.000 1.103 178 F CA 1.143 59.132 58.000 -0.019 0.000 1.248 178 F CB -1.540 37.396 39.000 -0.106 0.000 0.999 178 F HN 0.015 nan 8.300 nan 0.000 0.475 179 A N 0.692 123.604 122.820 0.153 0.000 1.855 179 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 179 A C 0.082 177.704 177.584 0.063 0.000 1.191 179 A CA 1.438 53.523 52.037 0.080 0.000 0.613 179 A CB -2.107 16.920 19.000 0.045 0.000 0.829 179 A HN 0.257 nan 8.150 nan 0.000 0.442 180 P HA -0.086 nan 4.420 nan 0.000 0.219 180 P C 0.927 178.265 177.300 0.062 0.000 1.146 180 P CA 0.869 63.997 63.100 0.047 0.000 0.808 180 P CB -0.050 31.671 31.700 0.036 0.000 0.779 181 L N -3.019 118.260 121.223 0.093 0.000 2.607 181 L HA 0.326 4.666 4.340 -0.000 0.000 0.228 181 L C 1.154 178.071 176.870 0.079 0.000 1.123 181 L CA 0.368 55.268 54.840 0.100 0.000 0.890 181 L CB -0.724 41.431 42.059 0.160 0.000 1.103 181 L HN 0.057 nan 8.230 nan 0.000 0.468 182 G N 1.273 110.112 108.800 0.064 0.000 2.246 182 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.273 182 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.273 182 G C 0.114 175.019 174.900 0.009 0.000 1.055 182 G CA -0.065 45.054 45.100 0.033 0.000 0.851 182 G HN 0.281 nan 8.290 nan 0.000 0.500 183 M N -0.262 119.346 119.600 0.013 0.000 2.201 183 M HA 0.323 4.803 4.480 -0.000 0.000 0.345 183 M C 1.253 177.426 176.300 -0.213 0.000 1.352 183 M CA 0.168 55.418 55.300 -0.084 0.000 1.218 183 M CB 0.791 33.349 32.600 -0.070 0.000 1.512 183 M HN 0.171 nan 8.290 nan 0.000 0.447 184 K N 0.582 120.843 120.400 -0.231 0.000 2.373 184 K HA 0.096 4.416 4.320 -0.000 0.000 0.200 184 K C -0.172 176.147 176.600 -0.468 0.000 1.054 184 K CA 0.220 56.346 56.287 -0.268 0.000 1.065 184 K CB 0.798 33.232 32.500 -0.110 0.000 0.886 184 K HN 0.525 nan 8.250 nan 0.000 0.546 185 D N 1.189 121.286 120.400 -0.505 0.000 2.643 185 D HA 0.078 4.718 4.640 -0.000 0.000 0.244 185 D C -0.701 175.090 176.300 -0.849 0.000 1.257 185 D CA 0.274 53.917 54.000 -0.594 0.000 0.831 185 D CB 1.098 41.820 40.800 -0.131 0.000 1.043 185 D HN -0.119 nan 8.370 nan 0.000 0.488 186 T N 0.588 114.401 114.554 -1.235 0.000 2.809 186 T HA 0.357 4.707 4.350 -0.000 0.000 0.284 186 T C -0.529 173.458 174.700 -1.189 0.000 0.992 186 T CA -0.619 60.843 62.100 -1.063 0.000 0.957 186 T CB 1.625 69.766 68.868 -1.212 0.000 0.942 186 T HN 0.011 nan 8.240 nan 0.000 0.439 187 W N 1.487 122.573 121.300 -0.357 0.000 2.962 187 W HA 0.558 5.217 4.660 -0.000 0.000 0.341 187 W C -0.956 175.502 176.519 -0.101 0.000 1.155 187 W CA -1.010 56.246 57.345 -0.149 0.000 1.165 187 W CB 1.761 31.220 29.460 -0.003 0.000 1.435 187 W HN 0.206 nan 8.180 nan 0.000 0.546 188 V N 2.018 122.113 119.914 0.301 0.000 2.304 188 V HA 0.189 4.309 4.120 -0.000 0.000 0.269 188 V C 1.117 177.346 176.094 0.226 0.000 1.036 188 V CA 0.014 62.471 62.300 0.262 0.000 0.840 188 V CB 0.457 32.485 31.823 0.340 0.000 1.036 188 V HN 0.920 nan 8.190 nan 0.000 0.466 189 G N 3.295 112.196 108.800 0.167 0.000 2.479 189 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 189 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 189 G C 1.342 176.298 174.900 0.094 0.000 1.115 189 G CA 1.431 46.625 45.100 0.156 0.000 0.757 189 G HN 0.611 nan 8.290 nan 0.000 0.560 190 T N -0.224 114.338 114.554 0.013 0.000 2.857 190 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 190 T C 1.640 176.113 174.700 -0.380 0.000 1.048 190 T CA 0.904 62.872 62.100 -0.220 0.000 1.139 190 T CB -0.158 68.497 68.868 -0.355 0.000 0.874 190 T HN 0.438 nan 8.240 nan 0.000 0.455 191 H N 0.243 119.310 119.070 -0.004 0.000 2.784 191 H HA 0.452 5.008 4.556 -0.000 0.000 0.273 191 H C 0.070 175.419 175.328 0.035 0.000 1.112 191 H CA 0.026 56.054 56.048 -0.033 0.000 1.162 191 H CB 1.062 30.735 29.762 -0.149 0.000 1.586 191 H HN 0.417 nan 8.280 nan 0.000 0.548 192 E N 0.682 120.983 120.200 0.168 0.000 2.356 192 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 192 E C -0.834 175.851 176.600 0.141 0.000 0.904 192 E CA -0.586 55.929 56.400 0.191 0.000 0.757 192 E CB 2.413 32.305 29.700 0.319 0.000 1.232 192 E HN -0.093 nan 8.360 nan 0.000 0.442 193 T N 2.394 116.974 114.554 0.044 0.000 2.799 193 T HA 0.445 4.795 4.350 -0.000 0.000 0.286 193 T C -0.600 173.912 174.700 -0.313 0.000 0.973 193 T CA -0.490 61.551 62.100 -0.097 0.000 1.035 193 T CB -0.050 68.737 68.868 -0.135 0.000 0.932 193 T HN 0.332 nan 8.240 nan 0.000 0.469 194 F N 1.504 121.134 119.950 -0.533 0.000 2.492 194 F HA 0.688 5.215 4.527 -0.000 0.000 0.327 194 F C -2.734 172.688 175.800 -0.630 0.000 1.079 194 F CA -3.533 53.867 58.000 -1.000 0.000 0.967 194 F CB 0.036 38.542 39.000 -0.824 0.000 1.169 194 F HN 0.219 nan 8.300 nan 0.000 0.472 195 P HA 0.059 nan 4.420 nan 0.000 0.237 195 P C 0.877 178.000 177.300 -0.296 0.000 1.149 195 P CA 0.582 63.450 63.100 -0.387 0.000 1.254 195 P CB -0.208 31.350 31.700 -0.236 0.000 1.382 196 I N 2.112 122.384 120.570 -0.497 0.000 2.248 196 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 196 I C 2.241 178.300 176.117 -0.096 0.000 1.107 196 I CA 1.389 62.459 61.300 -0.382 0.000 1.373 196 I CB -0.598 37.161 38.000 -0.401 0.000 1.055 196 I HN 0.306 nan 8.210 nan 0.000 0.418 197 E N 2.286 122.434 120.200 -0.087 0.000 2.427 197 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 197 E C 1.789 178.412 176.600 0.039 0.000 1.028 197 E CA 0.770 57.158 56.400 -0.021 0.000 0.864 197 E CB -0.240 29.441 29.700 -0.031 0.000 0.813 197 E HN 0.548 nan 8.360 nan 0.000 0.514 198 R N 0.804 121.336 120.500 0.053 0.000 2.240 198 R HA 0.116 4.456 4.340 -0.000 0.000 0.203 198 R C 0.853 177.258 176.300 0.176 0.000 1.011 198 R CA 0.109 56.273 56.100 0.105 0.000 1.007 198 R CB -0.003 30.350 30.300 0.089 0.000 0.911 198 R HN 0.260 nan 8.270 nan 0.000 0.468 199 E N 1.849 122.137 120.200 0.146 0.000 2.324 199 E HA 0.218 4.568 4.350 -0.000 0.000 0.271 199 E C -0.750 175.833 176.600 -0.028 0.000 1.028 199 E CA -0.339 56.113 56.400 0.087 0.000 0.890 199 E CB 0.867 30.698 29.700 0.219 0.000 1.004 199 E HN 0.140 nan 8.360 nan 0.000 0.431 200 A N 5.781 128.437 122.820 -0.274 0.000 2.540 200 A HA 0.050 4.370 4.320 -0.000 0.000 0.239 200 A C 0.299 177.844 177.584 -0.065 0.000 1.061 200 A CA -0.126 51.693 52.037 -0.364 0.000 0.758 200 A CB 0.305 18.880 19.000 -0.708 0.000 0.991 200 A HN 0.654 nan 8.150 nan 0.000 0.502 201 R N 1.121 121.576 120.500 -0.076 0.000 2.784 201 R HA 0.258 4.598 4.340 -0.000 0.000 0.266 201 R C 0.602 176.747 176.300 -0.259 0.000 1.044 201 R CA 0.728 56.697 56.100 -0.218 0.000 1.151 201 R CB 0.241 30.338 30.300 -0.338 0.000 1.037 201 R HN 0.807 nan 8.270 nan 0.000 0.478 202 G N 1.215 109.657 108.800 -0.597 0.000 2.379 202 G HA2 0.516 4.476 3.960 -0.000 0.000 0.327 202 G HA3 0.516 4.476 3.960 -0.000 0.000 0.327 202 G C -1.395 173.089 174.900 -0.694 0.000 1.145 202 G CA -0.416 44.351 45.100 -0.556 0.000 0.905 202 G HN 0.399 nan 8.290 nan 0.000 0.466 203 Y N 1.809 122.054 120.300 -0.091 0.000 2.326 203 Y HA 0.416 4.966 4.550 -0.000 0.000 0.331 203 Y C 0.282 176.129 175.900 -0.089 0.000 0.962 203 Y CA -1.092 56.929 58.100 -0.131 0.000 1.167 203 Y CB 2.118 40.506 38.460 -0.119 0.000 1.148 203 Y HN 0.171 nan 8.280 nan 0.000 0.463 204 M N 3.822 123.411 119.600 -0.019 0.000 2.108 204 M HA 0.239 4.719 4.480 -0.000 0.000 0.354 204 M C -0.862 175.540 176.300 0.171 0.000 1.229 204 M CA -0.478 54.877 55.300 0.092 0.000 1.081 204 M CB 0.331 32.915 32.600 -0.026 0.000 1.606 204 M HN 0.695 nan 8.290 nan 0.000 0.467 205 H N 0.998 120.090 119.070 0.035 0.000 2.489 205 H HA 0.592 5.148 4.556 -0.000 0.000 0.322 205 H C 0.189 175.591 175.328 0.124 0.000 1.091 205 H CA -0.136 55.837 56.048 -0.124 0.000 1.291 205 H CB 1.092 30.411 29.762 -0.738 0.000 1.436 205 H HN 0.826 nan 8.280 nan 0.000 0.480 224 V N 1.977 121.650 119.914 -0.402 0.000 2.353 224 V HA 0.224 4.344 4.120 -0.000 0.000 0.264 224 V C 0.832 176.780 176.094 -0.243 0.000 1.049 224 V CA 0.542 62.706 62.300 -0.228 0.000 0.896 224 V CB 0.539 32.288 31.823 -0.124 0.000 1.025 224 V HN 0.943 nan 8.190 nan 0.000 0.475 225 D N 4.391 124.665 120.400 -0.211 0.000 2.947 225 D HA -0.159 4.481 4.640 -0.000 0.000 0.224 225 D C 1.220 177.379 176.300 -0.234 0.000 1.132 225 D CA 1.840 55.727 54.000 -0.189 0.000 0.801 225 D CB -1.174 39.524 40.800 -0.171 0.000 1.097 225 D HN 1.299 nan 8.370 nan 0.000 0.431 226 G N -1.982 106.641 108.800 -0.295 0.000 2.184 226 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.264 226 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.264 226 G C 0.414 175.009 174.900 -0.507 0.000 0.975 226 G CA 0.840 45.740 45.100 -0.334 0.000 0.642 226 G HN 1.562 nan 8.290 nan 0.000 0.536 227 V N -3.982 115.593 119.914 -0.565 0.000 2.876 227 V HA 0.900 5.020 4.120 -0.000 0.000 0.312 227 V C -0.189 175.641 176.094 -0.440 0.000 1.085 227 V CA -1.903 60.081 62.300 -0.527 0.000 0.945 227 V CB 1.797 33.325 31.823 -0.490 0.000 1.017 227 V HN 0.372 nan 8.190 nan 0.000 0.428 228 W N 0.771 122.028 121.300 -0.072 0.000 2.570 228 W HA 0.443 5.103 4.660 -0.000 0.000 0.337 228 W C -0.342 176.068 176.519 -0.181 0.000 1.067 228 W CA -0.313 57.012 57.345 -0.033 0.000 1.229 228 W CB 1.774 31.297 29.460 0.104 0.000 1.355 228 W HN 0.720 nan 8.180 nan 0.000 0.555 229 D N 1.305 121.725 120.400 0.033 0.000 2.352 229 D HA 0.061 4.701 4.640 -0.000 0.000 0.245 229 D C 0.792 176.798 176.300 -0.489 0.000 1.224 229 D CA 0.266 54.086 54.000 -0.300 0.000 0.879 229 D CB 0.910 41.598 40.800 -0.188 0.000 1.057 229 D HN 0.301 nan 8.370 nan 0.000 0.491 230 S N 1.206 116.388 115.700 -0.863 0.000 2.593 230 S HA 0.004 4.474 4.470 -0.000 0.000 0.236 230 S C 1.463 175.635 174.600 -0.713 0.000 0.991 230 S CA -0.390 56.927 58.200 -1.473 0.000 0.963 230 S CB 0.263 62.393 63.200 -1.784 0.000 0.865 230 S HN 0.356 nan 8.310 nan 0.000 0.488 231 T N 2.483 116.733 114.554 -0.506 0.000 2.760 231 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 231 T C 1.137 175.762 174.700 -0.125 0.000 1.047 231 T CA 1.830 63.727 62.100 -0.338 0.000 1.139 231 T CB -0.230 68.478 68.868 -0.267 0.000 0.855 231 T HN 0.606 nan 8.240 nan 0.000 0.471 232 E N -1.472 118.703 120.200 -0.041 0.000 2.660 232 E HA 0.112 4.462 4.350 -0.000 0.000 0.216 232 E C 0.821 177.565 176.600 0.240 0.000 0.986 232 E CA -0.469 55.987 56.400 0.094 0.000 1.037 232 E CB 0.274 30.012 29.700 0.063 0.000 1.041 232 E HN 0.383 nan 8.360 nan 0.000 0.480 233 W N 0.575 121.886 121.300 0.019 0.000 2.329 233 W HA -0.104 4.556 4.660 -0.000 0.000 0.324 233 W C 0.919 177.498 176.519 0.100 0.000 1.222 233 W CA 0.614 57.984 57.345 0.041 0.000 1.270 233 W CB -0.787 28.691 29.460 0.030 0.000 1.167 233 W HN 0.024 nan 8.180 nan 0.000 0.467 234 F N 3.348 123.451 119.950 0.255 0.000 2.404 234 F HA 0.357 4.884 4.527 -0.000 0.000 0.345 234 F C -1.795 174.083 175.800 0.131 0.000 1.110 234 F CA -3.255 54.842 58.000 0.162 0.000 1.130 234 F CB 0.600 39.683 39.000 0.137 0.000 1.129 234 F HN -0.332 nan 8.300 nan 0.000 0.500 235 P HA 0.150 nan 4.420 nan 0.000 0.286 235 P C 0.708 177.834 177.300 -0.290 0.000 1.269 235 P CA -0.125 62.807 63.100 -0.281 0.000 0.787 235 P CB 1.367 32.942 31.700 -0.209 0.000 0.920 236 L N 2.249 123.474 121.223 0.003 0.000 2.079 236 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 236 L C 2.473 179.375 176.870 0.054 0.000 1.081 236 L CA 2.181 57.083 54.840 0.104 0.000 0.752 236 L CB -0.925 41.219 42.059 0.142 0.000 0.896 236 L HN 0.448 nan 8.230 nan 0.000 0.433 237 S N -0.246 115.457 115.700 0.004 0.000 2.465 237 S HA -0.119 4.351 4.470 -0.000 0.000 0.241 237 S C 1.959 176.525 174.600 -0.057 0.000 1.000 237 S CA 0.925 59.129 58.200 0.007 0.000 0.964 237 S CB -0.771 62.452 63.200 0.038 0.000 0.763 237 S HN 0.470 nan 8.310 nan 0.000 0.512 238 G N 0.857 109.513 108.800 -0.240 0.000 2.448 238 G HA2 0.244 4.204 3.960 -0.000 0.000 0.218 238 G HA3 0.244 4.204 3.960 -0.000 0.000 0.218 238 G C 1.472 176.282 174.900 -0.149 0.000 1.135 238 G CA 0.505 45.213 45.100 -0.653 0.000 0.784 238 G HN 0.745 nan 8.290 nan 0.000 0.543 239 A N -0.425 122.522 122.820 0.212 0.000 1.943 239 A HA 0.198 4.518 4.320 -0.000 0.000 0.213 239 A C 1.369 179.072 177.584 0.199 0.000 1.181 239 A CA 1.185 53.433 52.037 0.352 0.000 0.653 239 A CB -0.217 19.016 19.000 0.388 0.000 0.833 239 A HN 0.429 nan 8.150 nan 0.000 0.451 240 N N -1.615 117.164 118.700 0.133 0.000 1.220 240 N HA -0.321 4.419 4.740 -0.000 0.000 0.114 240 N C 1.147 176.773 175.510 0.193 0.000 0.835 240 N CA 1.368 54.519 53.050 0.169 0.000 0.863 240 N CB -1.424 37.110 38.487 0.079 0.000 0.992 240 N HN 0.691 nan 8.380 nan 0.000 0.632 241 A N -0.004 122.854 122.820 0.063 0.000 2.216 241 A HA 0.289 4.609 4.320 -0.000 0.000 0.214 241 A C 2.148 179.738 177.584 0.010 0.000 1.160 241 A CA 2.306 54.229 52.037 -0.190 0.000 0.725 241 A CB -0.684 18.004 19.000 -0.520 0.000 0.784 241 A HN 0.829 nan 8.150 nan 0.000 0.472 242 A N -1.524 121.366 122.820 0.118 0.000 2.169 242 A HA 0.442 4.762 4.320 -0.000 0.000 0.212 242 A C 1.395 179.011 177.584 0.053 0.000 1.153 242 A CA 1.142 53.245 52.037 0.110 0.000 0.756 242 A CB -0.142 19.020 19.000 0.270 0.000 0.813 242 A HN 1.284 nan 8.150 nan 0.000 0.471 243 G N 0.229 109.086 108.800 0.095 0.000 4.990 243 G HA2 0.205 4.165 3.960 -0.000 0.000 0.221 243 G HA3 0.205 4.165 3.960 -0.000 0.000 0.221 243 G C -0.118 174.855 174.900 0.121 0.000 0.986 243 G CA 0.534 45.685 45.100 0.085 0.000 1.002 243 G HN 0.339 nan 8.290 nan 0.000 0.531 244 D N -0.266 120.212 120.400 0.131 0.000 2.363 244 D HA 0.184 4.824 4.640 -0.000 0.000 0.214 244 D C 0.958 177.310 176.300 0.087 0.000 1.093 244 D CA -0.335 53.750 54.000 0.141 0.000 0.837 244 D CB 0.101 41.010 40.800 0.183 0.000 0.948 244 D HN 0.333 nan 8.370 nan 0.000 0.507 245 M N 0.634 120.254 119.600 0.034 0.000 2.274 245 M HA 0.330 4.810 4.480 -0.000 0.000 0.344 245 M C -0.639 175.599 176.300 -0.104 0.000 1.161 245 M CA -0.586 54.683 55.300 -0.051 0.000 1.126 245 M CB 2.382 34.883 32.600 -0.165 0.000 1.522 245 M HN -0.270 nan 8.290 nan 0.000 0.461 246 V N 1.611 121.430 119.914 -0.158 0.000 2.555 246 V HA 0.713 4.833 4.120 -0.000 0.000 0.302 246 V C -0.284 175.733 176.094 -0.127 0.000 1.038 246 V CA -0.248 61.934 62.300 -0.196 0.000 0.887 246 V CB 1.891 33.392 31.823 -0.537 0.000 0.991 246 V HN 0.990 nan 8.190 nan 0.000 0.434 247 S N 1.765 117.425 115.700 -0.066 0.000 2.755 247 S HA 0.745 5.215 4.470 -0.000 0.000 0.286 247 S C -0.775 173.855 174.600 0.050 0.000 1.207 247 S CA 0.052 58.204 58.200 -0.080 0.000 0.892 247 S CB 2.173 65.264 63.200 -0.182 0.000 1.240 247 S HN 1.011 nan 8.310 nan 0.000 0.525 248 T N 0.279 114.855 114.554 0.036 0.000 2.887 248 T HA 0.588 4.938 4.350 -0.000 0.000 0.288 248 T C -2.502 172.248 174.700 0.082 0.000 1.021 248 T CA -1.794 60.375 62.100 0.116 0.000 1.000 248 T CB 1.299 70.216 68.868 0.082 0.000 1.034 248 T HN 0.245 nan 8.240 nan 0.000 0.467 249 P HA -0.193 nan 4.420 nan 0.000 0.217 249 P C 1.653 178.990 177.300 0.061 0.000 1.151 249 P CA 1.025 64.155 63.100 0.049 0.000 0.849 249 P CB 0.095 31.814 31.700 0.033 0.000 0.787 250 R N 0.068 120.603 120.500 0.057 0.000 2.080 250 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 250 R C 1.661 177.991 176.300 0.051 0.000 1.137 250 R CA 2.233 58.360 56.100 0.045 0.000 0.943 250 R CB -0.925 29.392 30.300 0.029 0.000 0.846 250 R HN 0.055 nan 8.270 nan 0.000 0.431 251 D N 0.274 120.693 120.400 0.031 0.000 2.178 251 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 251 D C 1.865 178.242 176.300 0.128 0.000 0.980 251 D CA 0.874 54.890 54.000 0.026 0.000 0.842 251 D CB -0.025 40.723 40.800 -0.088 0.000 0.948 251 D HN 0.218 nan 8.370 nan 0.000 0.472 252 I N 0.307 120.966 120.570 0.149 0.000 2.163 252 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 252 I C 2.440 178.725 176.117 0.279 0.000 1.081 252 I CA 0.689 62.156 61.300 0.279 0.000 1.353 252 I CB -1.149 36.980 38.000 0.215 0.000 1.054 252 I HN -0.057 nan 8.210 nan 0.000 0.407 253 V N 1.239 121.251 119.914 0.164 0.000 2.568 253 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 253 V C 2.493 178.661 176.094 0.122 0.000 1.072 253 V CA 1.515 63.887 62.300 0.120 0.000 1.084 253 V CB -0.844 31.021 31.823 0.072 0.000 0.676 253 V HN 0.432 nan 8.190 nan 0.000 0.469 254 K N -0.468 120.018 120.400 0.143 0.000 2.026 254 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 254 K C 2.116 178.832 176.600 0.193 0.000 1.048 254 K CA 2.003 58.376 56.287 0.142 0.000 0.929 254 K CB -0.387 32.193 32.500 0.133 0.000 0.713 254 K HN 0.508 nan 8.250 nan 0.000 0.439 255 F N 2.061 122.090 119.950 0.131 0.000 2.113 255 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 255 F C 1.805 177.640 175.800 0.058 0.000 1.103 255 F CA 1.190 59.261 58.000 0.118 0.000 1.248 255 F CB -0.301 38.822 39.000 0.205 0.000 0.999 255 F HN -0.118 nan 8.300 nan 0.000 0.475 256 L N 0.412 121.581 121.223 -0.090 0.000 1.989 256 L HA -0.300 4.040 4.340 -0.000 0.000 0.211 256 L C 2.372 179.268 176.870 0.043 0.000 1.071 256 L CA 1.613 56.412 54.840 -0.069 0.000 0.749 256 L CB -1.056 41.072 42.059 0.115 0.000 0.890 256 L HN 0.198 nan 8.230 nan 0.000 0.431 257 N N 0.268 118.989 118.700 0.036 0.000 2.036 257 N HA -0.201 4.539 4.740 -0.000 0.000 0.195 257 N C 1.811 177.325 175.510 0.007 0.000 1.037 257 N CA 1.824 54.898 53.050 0.040 0.000 0.855 257 N CB -0.429 38.078 38.487 0.034 0.000 1.033 257 N HN 0.358 nan 8.380 nan 0.000 0.423 258 A N 0.554 123.349 122.820 -0.043 0.000 1.898 258 A HA -0.054 4.265 4.320 -0.000 0.000 0.216 258 A C 2.259 179.749 177.584 -0.158 0.000 1.181 258 A CA 0.923 52.921 52.037 -0.065 0.000 0.620 258 A CB -0.727 18.260 19.000 -0.022 0.000 0.819 258 A HN 0.252 nan 8.150 nan 0.000 0.442 259 L N -1.311 119.701 121.223 -0.352 0.000 1.970 259 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 259 L C 2.193 178.801 176.870 -0.438 0.000 1.071 259 L CA 2.160 56.682 54.840 -0.530 0.000 0.751 259 L CB -0.686 40.775 42.059 -0.996 0.000 0.889 259 L HN 0.363 nan 8.230 nan 0.000 0.432 260 F N -0.372 119.463 119.950 -0.192 0.000 2.325 260 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 260 F C 1.900 177.655 175.800 -0.075 0.000 1.090 260 F CA 0.879 58.810 58.000 -0.115 0.000 1.392 260 F CB -0.481 38.456 39.000 -0.104 0.000 1.053 260 F HN 0.146 nan 8.300 nan 0.000 0.521 261 D N -0.174 120.270 120.400 0.074 0.000 2.352 261 D HA 0.106 4.746 4.640 -0.000 0.000 0.232 261 D C 1.926 178.227 176.300 0.000 0.000 1.055 261 D CA 0.999 55.020 54.000 0.035 0.000 0.891 261 D CB -0.237 40.579 40.800 0.026 0.000 0.897 261 D HN 0.349 nan 8.370 nan 0.000 0.529 262 G N 1.348 110.128 108.800 -0.033 0.000 2.136 262 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.242 262 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.242 262 G C 1.092 175.969 174.900 -0.038 0.000 0.989 262 G CA -0.052 45.024 45.100 -0.040 0.000 0.682 262 G HN 0.370 nan 8.290 nan 0.000 0.522 263 R N -0.755 119.719 120.500 -0.044 0.000 2.312 263 R HA 0.437 4.777 4.340 -0.000 0.000 0.205 263 R C 2.089 178.375 176.300 -0.023 0.000 0.904 263 R CA 0.734 56.819 56.100 -0.025 0.000 1.052 263 R CB 0.149 30.443 30.300 -0.011 0.000 1.014 263 R HN 0.556 nan 8.270 nan 0.000 0.503 264 I N -0.518 120.024 120.570 -0.047 0.000 3.345 264 I HA 0.058 4.228 4.170 -0.000 0.000 0.258 264 I C 0.001 176.107 176.117 -0.020 0.000 1.134 264 I CA 0.007 61.293 61.300 -0.023 0.000 1.457 264 I CB 0.235 38.224 38.000 -0.019 0.000 1.425 264 I HN -0.076 nan 8.210 nan 0.000 0.461 265 L N 2.112 123.302 121.223 -0.054 0.000 2.309 265 L HA 0.247 4.587 4.340 -0.000 0.000 0.282 265 L C -0.265 176.580 176.870 -0.041 0.000 1.036 265 L CA -0.496 54.318 54.840 -0.043 0.000 0.806 265 L CB 0.581 42.590 42.059 -0.084 0.000 1.220 265 L HN 0.212 nan 8.230 nan 0.000 0.429 266 D N 1.598 121.987 120.400 -0.019 0.000 2.352 266 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 266 D C 0.632 176.923 176.300 -0.015 0.000 1.286 266 D CA -0.000 53.992 54.000 -0.013 0.000 0.923 266 D CB 0.523 41.323 40.800 -0.001 0.000 1.146 266 D HN 0.557 nan 8.370 nan 0.000 0.471 267 Q N -1.016 118.781 119.800 -0.006 0.000 2.167 267 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 267 Q C 1.636 177.660 176.000 0.040 0.000 0.970 267 Q CA 1.238 57.046 55.803 0.009 0.000 0.855 267 Q CB -0.103 28.635 28.738 -0.001 0.000 0.911 267 Q HN 0.349 nan 8.270 nan 0.000 0.438 268 K N 0.806 121.218 120.400 0.020 0.000 2.057 268 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 268 K C 1.803 178.458 176.600 0.092 0.000 1.050 268 K CA 1.241 57.561 56.287 0.054 0.000 0.935 268 K CB 0.106 32.612 32.500 0.010 0.000 0.715 268 K HN -0.100 nan 8.250 nan 0.000 0.439 269 R N -0.063 120.431 120.500 -0.010 0.000 2.090 269 R HA 0.067 4.407 4.340 -0.000 0.000 0.228 269 R C 2.026 178.167 176.300 -0.264 0.000 1.110 269 R CA 0.742 56.744 56.100 -0.164 0.000 0.973 269 R CB -0.782 29.441 30.300 -0.127 0.000 0.869 269 R HN 0.225 nan 8.270 nan 0.000 0.440 270 L N -0.632 120.516 121.223 -0.126 0.000 2.083 270 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 270 L C 1.820 178.661 176.870 -0.047 0.000 1.083 270 L CA 1.639 56.398 54.840 -0.135 0.000 0.752 270 L CB -0.666 41.328 42.059 -0.108 0.000 0.899 270 L HN 0.313 nan 8.230 nan 0.000 0.433 271 W N 0.654 121.886 121.300 -0.113 0.000 2.355 271 W HA -0.175 4.485 4.660 -0.000 0.000 0.309 271 W C 2.338 178.832 176.519 -0.041 0.000 1.206 271 W CA 1.804 59.117 57.345 -0.054 0.000 1.284 271 W CB -0.062 29.375 29.460 -0.038 0.000 1.145 271 W HN 0.123 nan 8.180 nan 0.000 0.502 272 E N 0.081 120.283 120.200 0.003 0.000 2.070 272 E HA -0.320 4.030 4.350 -0.000 0.000 0.197 272 E C 2.116 178.626 176.600 -0.149 0.000 1.004 272 E CA 2.096 58.366 56.400 -0.216 0.000 0.805 272 E CB -0.950 28.647 29.700 -0.170 0.000 0.744 272 E HN 0.490 nan 8.360 nan 0.000 0.451 273 M N 0.647 120.135 119.600 -0.188 0.000 2.156 273 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 273 M C 2.129 178.423 176.300 -0.010 0.000 1.067 273 M CA 1.752 57.045 55.300 -0.011 0.000 1.131 273 M CB 0.095 32.636 32.600 -0.099 0.000 1.368 273 M HN -0.049 nan 8.290 nan 0.000 0.416 274 K N -2.514 117.829 120.400 -0.095 0.000 2.370 274 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 274 K C 0.455 176.991 176.600 -0.107 0.000 1.070 274 K CA 0.667 56.934 56.287 -0.034 0.000 0.998 274 K CB 0.365 32.902 32.500 0.061 0.000 0.911 274 K HN 0.195 nan 8.250 nan 0.000 0.533 275 D N 0.519 120.725 120.400 -0.324 0.000 2.473 275 D HA -0.026 4.614 4.640 -0.000 0.000 0.230 275 D C -0.176 175.733 176.300 -0.651 0.000 1.097 275 D CA 0.119 53.863 54.000 -0.427 0.000 0.861 275 D CB 0.139 40.725 40.800 -0.357 0.000 1.114 275 D HN 0.069 nan 8.370 nan 0.000 0.500 276 N N 2.040 120.138 118.700 -1.004 0.000 2.819 276 N HA 0.080 4.819 4.740 -0.000 0.000 0.284 276 N C -0.253 175.128 175.510 -0.215 0.000 1.196 276 N CA 0.006 52.602 53.050 -0.758 0.000 1.114 276 N CB -0.662 37.282 38.487 -0.905 0.000 1.437 276 N HN 0.271 nan 8.380 nan 0.000 0.518 277 I N -1.685 118.794 120.570 -0.152 0.000 2.863 277 I HA 0.649 4.819 4.170 -0.000 0.000 0.311 277 I C -0.309 175.792 176.117 -0.026 0.000 1.026 277 I CA -0.895 60.358 61.300 -0.080 0.000 1.077 277 I CB 1.879 39.840 38.000 -0.066 0.000 1.262 277 I HN -0.054 nan 8.210 nan 0.000 0.461 278 K N 2.392 122.783 120.400 -0.015 0.000 2.509 278 K HA 0.554 4.874 4.320 -0.000 0.000 0.266 278 K C -2.805 173.802 176.600 0.012 0.000 0.987 278 K CA -1.718 54.577 56.287 0.013 0.000 0.868 278 K CB 2.069 34.593 32.500 0.040 0.000 1.421 278 K HN 0.350 nan 8.250 nan 0.000 0.444 279 P HA 0.064 nan 4.420 nan 0.000 0.267 279 P C -1.501 175.822 177.300 0.038 0.000 1.200 279 P CA -0.015 63.099 63.100 0.023 0.000 0.772 279 P CB 0.692 32.406 31.700 0.023 0.000 0.855 280 A N 2.514 125.362 122.820 0.047 0.000 2.515 280 A HA 0.732 5.052 4.320 -0.000 0.000 0.298 280 A C -1.790 175.865 177.584 0.118 0.000 1.059 280 A CA -0.457 51.623 52.037 0.071 0.000 0.698 280 A CB 1.037 20.055 19.000 0.030 0.000 1.289 280 A HN 0.448 nan 8.150 nan 0.000 0.404 281 F N 1.220 121.157 119.950 -0.022 0.000 2.520 281 F HA 0.803 5.330 4.527 -0.000 0.000 0.322 281 F C -1.655 174.128 175.800 -0.029 0.000 1.103 281 F CA -1.402 56.568 58.000 -0.050 0.000 0.926 281 F CB 1.607 40.558 39.000 -0.082 0.000 1.154 281 F HN 0.527 nan 8.300 nan 0.000 0.453 282 F N 7.967 127.237 119.950 -1.134 0.000 2.573 282 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 282 F C -2.559 172.368 175.800 -1.454 0.000 1.148 282 F CA -2.431 54.870 58.000 -1.165 0.000 0.940 282 F CB 1.812 40.378 39.000 -0.723 0.000 1.214 282 F HN 0.292 nan 8.300 nan 0.000 0.448 283 P HA 0.203 nan 4.420 nan 0.000 0.268 283 P C 0.322 177.190 177.300 -0.721 0.000 1.204 283 P CA 0.807 63.138 63.100 -1.282 0.000 0.768 283 P CB 0.842 31.641 31.700 -1.503 0.000 0.842 284 G N 1.466 110.080 108.800 -0.310 0.000 2.246 284 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.273 284 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.273 284 G C 0.143 175.012 174.900 -0.053 0.000 1.055 284 G CA 0.432 45.488 45.100 -0.074 0.000 0.851 284 G HN 0.932 nan 8.290 nan 0.000 0.500 285 S N -2.036 113.587 115.700 -0.128 0.000 2.806 285 S HA 0.708 5.178 4.470 -0.000 0.000 0.306 285 S C 0.439 174.931 174.600 -0.179 0.000 1.167 285 S CA -0.361 57.763 58.200 -0.125 0.000 0.847 285 S CB 1.531 64.665 63.200 -0.112 0.000 1.216 285 S HN 0.008 nan 8.310 nan 0.000 0.532 286 N N 0.621 119.177 118.700 -0.239 0.000 2.230 286 N HA 0.231 4.971 4.740 -0.000 0.000 0.202 286 N C -0.516 174.843 175.510 -0.252 0.000 1.119 286 N CA 0.055 52.913 53.050 -0.320 0.000 0.851 286 N CB 0.234 38.326 38.487 -0.658 0.000 0.990 286 N HN 0.639 nan 8.380 nan 0.000 0.497 287 T N 0.405 114.839 114.554 -0.200 0.000 2.908 287 T HA 0.097 4.447 4.350 -0.000 0.000 0.301 287 T C 1.640 176.284 174.700 -0.093 0.000 1.019 287 T CA 0.164 62.173 62.100 -0.152 0.000 1.152 287 T CB 1.095 69.867 68.868 -0.160 0.000 0.966 287 T HN 0.140 nan 8.240 nan 0.000 0.540 288 V N -0.118 119.757 119.914 -0.066 0.000 3.480 288 V HA 0.795 4.915 4.120 -0.000 0.000 0.263 288 V C 0.304 176.393 176.094 -0.008 0.000 1.442 288 V CA 0.408 62.693 62.300 -0.026 0.000 1.053 288 V CB -0.318 31.485 31.823 -0.033 0.000 0.846 288 V HN 1.010 nan 8.190 nan 0.000 0.440 289 A N 1.562 124.369 122.820 -0.021 0.000 2.610 289 A HA 0.787 5.107 4.320 -0.000 0.000 0.291 289 A C -1.339 176.232 177.584 -0.022 0.000 1.086 289 A CA -0.166 51.863 52.037 -0.012 0.000 0.677 289 A CB 1.361 20.354 19.000 -0.013 0.000 1.278 289 A HN 0.682 nan 8.150 nan 0.000 0.414 290 N N 0.242 118.934 118.700 -0.013 0.000 2.329 290 N HA 0.600 5.340 4.740 -0.000 0.000 0.282 290 N C 0.095 175.576 175.510 -0.048 0.000 1.198 290 N CA -0.002 53.042 53.050 -0.011 0.000 0.790 290 N CB 1.855 40.370 38.487 0.048 0.000 1.579 290 N HN 0.861 nan 8.380 nan 0.000 0.475 291 G N 0.061 108.832 108.800 -0.047 0.000 3.411 291 G HA2 0.181 4.141 3.960 -0.000 0.000 0.186 291 G HA3 0.181 4.141 3.960 -0.000 0.000 0.186 291 G C -0.715 174.046 174.900 -0.231 0.000 1.766 291 G CA 0.020 45.061 45.100 -0.099 0.000 0.971 291 G HN 0.681 nan 8.290 nan 0.000 0.590 292 H N -0.915 118.198 119.070 0.072 0.000 2.317 292 H HA 0.506 5.062 4.556 -0.000 0.000 0.231 292 H C 0.732 176.207 175.328 0.244 0.000 1.442 292 H CA 0.092 56.228 56.048 0.145 0.000 1.336 292 H CB 0.659 30.538 29.762 0.196 0.000 1.533 292 H HN 0.838 nan 8.280 nan 0.000 0.522 293 G N 0.455 109.438 108.800 0.306 0.000 2.318 293 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.172 293 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.172 293 G C -0.407 174.680 174.900 0.312 0.000 1.002 293 G CA -0.536 44.776 45.100 0.354 0.000 0.697 293 G HN 0.338 nan 8.290 nan 0.000 0.483 294 L N 1.023 122.379 121.223 0.221 0.000 2.388 294 L HA 0.730 5.070 4.340 -0.000 0.000 0.264 294 L C 0.054 176.948 176.870 0.039 0.000 0.998 294 L CA -1.117 53.823 54.840 0.166 0.000 0.817 294 L CB 2.194 44.351 42.059 0.162 0.000 1.338 294 L HN -0.015 nan 8.230 nan 0.000 0.414 295 L N 2.605 123.776 121.223 -0.087 0.000 2.343 295 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 295 L C -0.633 176.203 176.870 -0.057 0.000 1.056 295 L CA -0.751 54.006 54.840 -0.138 0.000 0.804 295 L CB 1.788 43.656 42.059 -0.318 0.000 1.203 295 L HN 0.370 nan 8.230 nan 0.000 0.440 296 L N 3.278 124.472 121.223 -0.048 0.000 2.272 296 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 296 L C -0.642 176.198 176.870 -0.050 0.000 1.032 296 L CA 0.218 55.042 54.840 -0.027 0.000 0.810 296 L CB 0.893 42.941 42.059 -0.018 0.000 1.205 296 L HN 0.525 nan 8.230 nan 0.000 0.422 297 M N 5.511 125.097 119.600 -0.024 0.000 2.253 297 M HA 0.527 5.007 4.480 -0.000 0.000 0.314 297 M C -0.497 175.740 176.300 -0.105 0.000 1.019 297 M CA -0.515 54.735 55.300 -0.083 0.000 0.932 297 M CB 2.001 34.599 32.600 -0.004 0.000 1.606 297 M HN 0.438 nan 8.290 nan 0.000 0.430 298 R N 2.186 122.517 120.500 -0.283 0.000 2.312 298 R HA 0.436 4.776 4.340 -0.000 0.000 0.311 298 R C -1.613 174.400 176.300 -0.479 0.000 1.004 298 R CA -0.366 55.602 56.100 -0.221 0.000 0.902 298 R CB 1.175 31.388 30.300 -0.145 0.000 1.073 298 R HN 0.613 nan 8.270 nan 0.000 0.457 299 Y N 1.531 121.800 120.300 -0.052 0.000 2.749 299 Y HA 0.206 4.756 4.550 -0.000 0.000 0.343 299 Y C 1.150 177.023 175.900 -0.044 0.000 1.015 299 Y CA 0.078 58.146 58.100 -0.052 0.000 1.270 299 Y CB 1.500 39.922 38.460 -0.064 0.000 1.097 299 Y HN 1.049 nan 8.280 nan 0.000 0.571 300 G N 1.589 110.409 108.800 0.033 0.000 2.665 300 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.326 300 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.326 300 G C 1.529 176.438 174.900 0.015 0.000 1.231 300 G CA 1.138 46.248 45.100 0.017 0.000 0.992 300 G HN 0.865 nan 8.290 nan 0.000 0.549 301 S N -0.330 115.380 115.700 0.017 0.000 2.489 301 S HA 0.434 4.904 4.470 -0.000 0.000 0.228 301 S C 1.196 175.805 174.600 0.015 0.000 0.995 301 S CA 1.388 59.593 58.200 0.009 0.000 0.934 301 S CB 0.087 63.288 63.200 0.002 0.000 0.771 301 S HN 0.984 nan 8.310 nan 0.000 0.522 302 S N 1.773 117.495 115.700 0.036 0.000 2.690 302 S HA 0.587 5.057 4.470 -0.000 0.000 0.291 302 S C -0.459 174.195 174.600 0.090 0.000 1.138 302 S CA -0.908 57.316 58.200 0.040 0.000 1.013 302 S CB 1.172 64.382 63.200 0.017 0.000 1.053 302 S HN 0.677 nan 8.310 nan 0.000 0.539 303 E N 0.469 120.711 120.200 0.070 0.000 2.366 303 E HA 0.552 4.902 4.350 -0.000 0.000 0.278 303 E C -1.696 174.938 176.600 0.057 0.000 0.923 303 E CA -0.826 55.640 56.400 0.110 0.000 0.761 303 E CB 1.195 30.920 29.700 0.042 0.000 1.231 303 E HN 0.305 nan 8.360 nan 0.000 0.443 304 L N 1.679 122.966 121.223 0.106 0.000 2.322 304 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 304 L C -0.421 176.450 176.870 0.002 0.000 1.014 304 L CA -1.235 53.606 54.840 0.002 0.000 0.815 304 L CB 1.640 43.698 42.059 -0.003 0.000 1.247 304 L HN 0.444 nan 8.230 nan 0.000 0.421 305 K N 2.024 122.390 120.400 -0.058 0.000 2.267 305 K HA 0.666 4.986 4.320 -0.000 0.000 0.282 305 K C -0.054 176.601 176.600 0.093 0.000 1.078 305 K CA 0.112 56.415 56.287 0.027 0.000 0.903 305 K CB 0.959 33.499 32.500 0.067 0.000 1.111 305 K HN 0.737 nan 8.250 nan 0.000 0.475 306 G N 2.146 111.013 108.800 0.112 0.000 2.825 306 G HA2 0.177 4.137 3.960 -0.000 0.000 0.100 306 G HA3 0.177 4.137 3.960 -0.000 0.000 0.100 306 G C -1.404 173.586 174.900 0.149 0.000 1.195 306 G CA -0.352 44.844 45.100 0.160 0.000 1.317 306 G HN 0.554 nan 8.290 nan 0.000 0.632 307 H N -1.005 118.089 119.070 0.039 0.000 3.005 307 H HA 0.479 5.035 4.556 -0.000 0.000 0.311 307 H C -1.460 173.833 175.328 -0.058 0.000 1.366 307 H CA -0.186 55.856 56.048 -0.011 0.000 1.210 307 H CB 1.674 31.443 29.762 0.011 0.000 1.894 307 H HN 0.769 nan 8.280 nan 0.000 0.520 308 L N 0.231 121.502 121.223 0.078 0.000 2.334 308 L HA 0.926 5.266 4.340 -0.000 0.000 0.273 308 L C 0.187 177.037 176.870 -0.033 0.000 1.013 308 L CA -0.564 54.245 54.840 -0.052 0.000 0.816 308 L CB 1.905 43.815 42.059 -0.249 0.000 1.278 308 L HN 0.603 nan 8.230 nan 0.000 0.431 309 G N 1.245 110.007 108.800 -0.062 0.000 2.566 309 G HA2 0.680 4.640 3.960 -0.000 0.000 0.311 309 G HA3 0.680 4.640 3.960 -0.000 0.000 0.311 309 G C -1.464 173.409 174.900 -0.046 0.000 1.322 309 G CA -0.521 44.545 45.100 -0.056 0.000 0.969 309 G HN 0.644 nan 8.290 nan 0.000 0.490 310 Q N 1.160 120.939 119.800 -0.034 0.000 2.294 310 Q HA 0.524 4.864 4.340 -0.000 0.000 0.264 310 Q C -1.377 174.616 176.000 -0.011 0.000 0.992 310 Q CA -0.427 55.380 55.803 0.006 0.000 0.747 310 Q CB 2.937 31.706 28.738 0.052 0.000 1.262 310 Q HN 0.556 nan 8.270 nan 0.000 0.452 311 I N 2.220 122.793 120.570 0.006 0.000 2.656 311 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 311 I C -2.533 173.564 176.117 -0.032 0.000 1.144 311 I CA -2.598 58.679 61.300 -0.038 0.000 1.038 311 I CB 2.582 40.590 38.000 0.014 0.000 1.244 311 I HN 0.345 nan 8.210 nan 0.000 0.420 312 P HA -0.053 nan 4.420 nan 0.000 0.247 312 P C 0.602 177.780 177.300 -0.204 0.000 1.115 312 P CA 1.782 64.816 63.100 -0.110 0.000 0.799 312 P CB -0.165 31.509 31.700 -0.044 0.000 0.721 313 G N 2.141 110.863 108.800 -0.130 0.000 2.205 313 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.261 313 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.261 313 G C 0.014 174.951 174.900 0.063 0.000 0.980 313 G CA -0.163 44.876 45.100 -0.102 0.000 0.632 313 G HN 0.682 nan 8.290 nan 0.000 0.533 314 H N 0.869 119.975 119.070 0.060 0.000 2.638 314 H HA 0.513 5.069 4.556 -0.000 0.000 0.317 314 H C -0.634 174.725 175.328 0.052 0.000 1.006 314 H CA -0.273 55.847 56.048 0.120 0.000 1.222 314 H CB 1.293 31.164 29.762 0.181 0.000 1.419 314 H HN 0.152 nan 8.280 nan 0.000 0.489 315 T N 2.656 117.296 114.554 0.144 0.000 2.779 315 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 315 T C -0.280 174.394 174.700 -0.044 0.000 0.987 315 T CA -0.917 61.209 62.100 0.044 0.000 0.966 315 T CB 1.096 69.993 68.868 0.047 0.000 0.933 315 T HN 0.606 nan 8.240 nan 0.000 0.442 316 S N 3.013 118.679 115.700 -0.057 0.000 2.536 316 S HA 0.798 5.268 4.470 -0.000 0.000 0.287 316 S C -1.069 173.491 174.600 -0.066 0.000 1.101 316 S CA -0.972 57.169 58.200 -0.098 0.000 0.950 316 S CB 1.289 64.431 63.200 -0.097 0.000 1.056 316 S HN 0.492 nan 8.310 nan 0.000 0.481 317 I N 3.527 124.052 120.570 -0.074 0.000 2.447 317 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 317 I C -0.333 175.759 176.117 -0.041 0.000 1.023 317 I CA -0.751 60.522 61.300 -0.045 0.000 1.083 317 I CB 1.592 39.560 38.000 -0.054 0.000 1.245 317 I HN 1.020 nan 8.210 nan 0.000 0.434 318 M N 5.063 124.670 119.600 0.011 0.000 2.535 318 M HA 0.986 5.466 4.480 -0.000 0.000 0.314 318 M C -0.448 175.873 176.300 0.035 0.000 1.153 318 M CA -0.291 55.028 55.300 0.031 0.000 0.924 318 M CB 2.965 35.626 32.600 0.101 0.000 1.710 318 M HN 0.534 nan 8.290 nan 0.000 0.451 319 G N 1.401 110.197 108.800 -0.006 0.000 2.489 319 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 319 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 319 G C -2.437 172.365 174.900 -0.162 0.000 1.487 319 G CA -1.147 43.924 45.100 -0.047 0.000 0.795 319 G HN 0.920 nan 8.290 nan 0.000 0.513 320 R N 0.360 120.644 120.500 -0.360 0.000 2.346 320 R HA 0.519 4.859 4.340 -0.000 0.000 0.311 320 R C -0.956 175.110 176.300 -0.391 0.000 0.983 320 R CA -0.605 55.168 56.100 -0.545 0.000 0.880 320 R CB 1.342 30.847 30.300 -1.325 0.000 1.100 320 R HN 0.390 nan 8.270 nan 0.000 0.453 321 D N 3.075 123.311 120.400 -0.273 0.000 2.374 321 D HA 0.030 4.670 4.640 -0.000 0.000 0.240 321 D C 0.042 176.225 176.300 -0.195 0.000 1.229 321 D CA 0.184 54.069 54.000 -0.192 0.000 0.895 321 D CB 0.846 41.561 40.800 -0.143 0.000 1.046 321 D HN 0.638 nan 8.370 nan 0.000 0.498 322 E N 2.108 122.194 120.200 -0.189 0.000 2.409 322 E HA -0.132 4.217 4.350 -0.000 0.000 0.198 322 E C 1.015 177.569 176.600 -0.078 0.000 1.024 322 E CA 0.623 56.934 56.400 -0.148 0.000 0.861 322 E CB 0.453 30.093 29.700 -0.100 0.000 0.788 322 E HN 0.643 nan 8.360 nan 0.000 0.521 323 E N -0.180 119.979 120.200 -0.068 0.000 2.051 323 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 323 E C 2.157 178.728 176.600 -0.047 0.000 0.979 323 E CA 1.638 58.011 56.400 -0.045 0.000 0.803 323 E CB 0.093 29.771 29.700 -0.036 0.000 0.761 323 E HN 0.267 nan 8.360 nan 0.000 0.451 324 T N -3.266 111.250 114.554 -0.063 0.000 3.037 324 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 324 T C 1.623 176.286 174.700 -0.062 0.000 1.073 324 T CA 0.509 62.575 62.100 -0.057 0.000 1.091 324 T CB 0.662 69.493 68.868 -0.062 0.000 0.935 324 T HN 0.295 nan 8.240 nan 0.000 0.488 325 G N 1.587 110.334 108.800 -0.087 0.000 2.159 325 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.256 325 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.256 325 G C 0.258 175.099 174.900 -0.100 0.000 0.977 325 G CA -0.075 44.970 45.100 -0.091 0.000 0.652 325 G HN 1.176 nan 8.290 nan 0.000 0.531 326 A N -0.101 122.655 122.820 -0.106 0.000 2.401 326 A HA 0.845 5.165 4.320 -0.000 0.000 0.259 326 A C 0.649 178.153 177.584 -0.134 0.000 1.103 326 A CA 0.991 52.969 52.037 -0.098 0.000 0.789 326 A CB 0.765 19.710 19.000 -0.092 0.000 1.035 326 A HN 2.079 nan 8.150 nan 0.000 0.491 327 A N 2.257 125.017 122.820 -0.099 0.000 2.342 327 A HA 0.734 5.053 4.320 -0.000 0.000 0.323 327 A C -0.610 176.939 177.584 -0.059 0.000 1.125 327 A CA -0.496 51.481 52.037 -0.099 0.000 0.785 327 A CB 0.653 19.618 19.000 -0.059 0.000 1.221 327 A HN 1.914 nan 8.150 nan 0.000 0.463 328 L N -0.092 121.092 121.223 -0.064 0.000 2.409 328 L HA 1.033 5.373 4.340 -0.000 0.000 0.255 328 L C -0.871 175.982 176.870 -0.029 0.000 1.027 328 L CA -0.970 53.840 54.840 -0.050 0.000 0.834 328 L CB 1.997 43.998 42.059 -0.098 0.000 1.426 328 L HN 0.624 nan 8.230 nan 0.000 0.411 329 M N 2.706 122.292 119.600 -0.024 0.000 2.183 329 M HA 0.623 5.103 4.480 -0.000 0.000 0.277 329 M C -2.373 173.883 176.300 -0.073 0.000 0.995 329 M CA -0.614 54.668 55.300 -0.030 0.000 0.969 329 M CB 1.728 34.336 32.600 0.013 0.000 1.659 329 M HN 0.791 nan 8.290 nan 0.000 0.462 330 L N 6.713 127.867 121.223 -0.115 0.000 2.319 330 L HA 0.754 5.094 4.340 -0.000 0.000 0.281 330 L C -1.678 175.062 176.870 -0.217 0.000 1.005 330 L CA -0.366 54.384 54.840 -0.151 0.000 0.828 330 L CB 0.740 42.708 42.059 -0.151 0.000 1.227 330 L HN 0.809 nan 8.230 nan 0.000 0.415 331 I N 5.073 125.429 120.570 -0.357 0.000 2.418 331 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 331 I C -0.548 175.242 176.117 -0.544 0.000 1.008 331 I CA -0.633 60.315 61.300 -0.586 0.000 1.104 331 I CB 1.812 39.129 38.000 -1.139 0.000 1.264 331 I HN 0.607 nan 8.210 nan 0.000 0.438 332 Q N 4.657 124.316 119.800 -0.235 0.000 2.235 332 Q HA 0.380 4.720 4.340 -0.000 0.000 0.256 332 Q C -0.440 175.664 176.000 0.173 0.000 0.951 332 Q CA -0.874 54.931 55.803 0.004 0.000 0.890 332 Q CB 1.750 30.546 28.738 0.098 0.000 1.279 332 Q HN 0.670 nan 8.270 nan 0.000 0.444 333 N N 0.717 119.647 118.700 0.384 0.000 2.378 333 N HA 0.093 4.833 4.740 -0.000 0.000 0.243 333 N C -1.130 174.656 175.510 0.460 0.000 1.137 333 N CA -0.389 53.001 53.050 0.567 0.000 0.862 333 N CB 0.733 39.618 38.487 0.663 0.000 1.116 333 N HN 0.335 nan 8.380 nan 0.000 0.499 334 S N -0.993 114.917 115.700 0.349 0.000 2.482 334 S HA 0.875 5.345 4.470 -0.000 0.000 0.303 334 S C 0.072 174.826 174.600 0.256 0.000 1.091 334 S CA -0.608 57.805 58.200 0.355 0.000 1.057 334 S CB 1.813 65.203 63.200 0.317 0.000 1.031 334 S HN 0.565 nan 8.310 nan 0.000 0.485 335 G N 0.543 109.502 108.800 0.266 0.000 2.866 335 G HA2 0.866 4.826 3.960 -0.000 0.000 0.289 335 G HA3 0.866 4.826 3.960 -0.000 0.000 0.289 335 G C -1.669 173.361 174.900 0.217 0.000 1.396 335 G CA -0.441 44.771 45.100 0.187 0.000 0.848 335 G HN 1.005 nan 8.290 nan 0.000 0.515 336 A N -1.877 121.041 122.820 0.164 0.000 2.610 336 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 336 A C 0.650 178.276 177.584 0.070 0.000 1.086 336 A CA 0.390 52.526 52.037 0.165 0.000 0.677 336 A CB 1.018 20.162 19.000 0.240 0.000 1.278 336 A HN 1.867 nan 8.150 nan 0.000 0.414 337 G N -0.584 108.243 108.800 0.045 0.000 2.813 337 G HA2 0.279 4.239 3.960 -0.000 0.000 0.209 337 G HA3 0.279 4.239 3.960 -0.000 0.000 0.209 337 G C 0.050 174.853 174.900 -0.162 0.000 1.150 337 G CA 1.004 46.068 45.100 -0.060 0.000 0.785 337 G HN 0.722 nan 8.290 nan 0.000 0.535 338 D N -1.081 119.275 120.400 -0.073 0.000 2.193 338 D HA 0.379 5.019 4.640 -0.000 0.000 0.244 338 D C 0.821 177.100 176.300 -0.036 0.000 1.064 338 D CA -0.911 53.039 54.000 -0.083 0.000 0.845 338 D CB 0.861 41.682 40.800 0.034 0.000 1.148 338 D HN -0.102 nan 8.370 nan 0.000 0.464 339 F N 1.490 121.448 119.950 0.014 0.000 2.161 339 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 339 F C 1.851 177.656 175.800 0.010 0.000 1.089 339 F CA 1.115 59.109 58.000 -0.009 0.000 1.282 339 F CB -0.212 38.749 39.000 -0.065 0.000 1.010 339 F HN 0.546 nan 8.300 nan 0.000 0.485 340 E N -0.682 119.644 120.200 0.209 0.000 2.419 340 E HA 0.069 4.419 4.350 -0.000 0.000 0.190 340 E C 0.415 177.090 176.600 0.125 0.000 1.040 340 E CA -0.170 56.314 56.400 0.140 0.000 0.900 340 E CB 0.162 29.932 29.700 0.117 0.000 1.054 340 E HN 0.038 nan 8.360 nan 0.000 0.462 341 S N 0.164 115.945 115.700 0.135 0.000 2.565 341 S HA 0.021 4.491 4.470 -0.000 0.000 0.276 341 S C 0.801 175.477 174.600 0.127 0.000 1.326 341 S CA -0.581 57.715 58.200 0.160 0.000 1.045 341 S CB 0.428 63.749 63.200 0.201 0.000 0.918 341 S HN 0.332 nan 8.310 nan 0.000 0.505 342 F N 5.263 125.184 119.950 -0.049 0.000 2.154 342 F HA -0.148 4.378 4.527 -0.000 0.000 0.301 342 F C 1.052 176.713 175.800 -0.231 0.000 1.087 342 F CA 1.717 59.598 58.000 -0.197 0.000 1.274 342 F CB -0.518 38.246 39.000 -0.393 0.000 1.009 342 F HN 0.801 nan 8.300 nan 0.000 0.485 343 Y N -0.960 119.241 120.300 -0.166 0.000 2.571 343 Y HA -0.019 4.531 4.550 -0.000 0.000 0.294 343 Y C 1.809 177.605 175.900 -0.174 0.000 1.141 343 Y CA 0.628 58.558 58.100 -0.284 0.000 1.308 343 Y CB -0.282 38.079 38.460 -0.164 0.000 1.002 343 Y HN 0.209 nan 8.280 nan 0.000 0.551 344 L N -0.592 120.635 121.223 0.007 0.000 2.515 344 L HA 0.155 4.495 4.340 -0.000 0.000 0.202 344 L C 2.125 178.991 176.870 -0.006 0.000 1.056 344 L CA 0.971 55.831 54.840 0.034 0.000 0.847 344 L CB -0.358 41.762 42.059 0.101 0.000 1.131 344 L HN -0.090 nan 8.230 nan 0.000 0.484 345 K N -0.675 119.720 120.400 -0.009 0.000 2.228 345 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 345 K C 1.613 178.177 176.600 -0.060 0.000 1.051 345 K CA 1.108 57.391 56.287 -0.006 0.000 0.960 345 K CB -0.171 32.350 32.500 0.036 0.000 0.743 345 K HN 0.383 nan 8.250 nan 0.000 0.458 346 G N 0.575 109.260 108.800 -0.191 0.000 2.650 346 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.214 346 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.214 346 G C 1.256 176.059 174.900 -0.162 0.000 1.136 346 G CA 0.121 45.080 45.100 -0.236 0.000 0.789 346 G HN 0.204 nan 8.290 nan 0.000 0.536 347 V N 1.258 121.090 119.914 -0.137 0.000 2.546 347 V HA -0.198 3.922 4.120 -0.000 0.000 0.254 347 V C 2.230 178.258 176.094 -0.111 0.000 1.076 347 V CA 2.002 64.240 62.300 -0.104 0.000 1.087 347 V CB -0.317 31.471 31.823 -0.059 0.000 0.674 347 V HN 0.403 nan 8.190 nan 0.000 0.470 348 N N -0.276 118.407 118.700 -0.028 0.000 2.409 348 N HA -0.102 4.638 4.740 -0.000 0.000 0.179 348 N C 1.614 177.167 175.510 0.071 0.000 1.032 348 N CA 1.157 54.274 53.050 0.112 0.000 0.898 348 N CB -0.017 38.549 38.487 0.131 0.000 0.971 348 N HN 0.668 nan 8.380 nan 0.000 0.441 349 E N 1.068 121.245 120.200 -0.038 0.000 2.017 349 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 349 E C -0.750 175.767 176.600 -0.138 0.000 0.997 349 E CA 1.003 57.376 56.400 -0.045 0.000 0.804 349 E CB -0.890 28.821 29.700 0.017 0.000 0.757 349 E HN 0.329 nan 8.360 nan 0.000 0.448 350 P HA -0.141 nan 4.420 nan 0.000 0.216 350 P C 1.657 178.819 177.300 -0.231 0.000 1.150 350 P CA 1.178 64.097 63.100 -0.301 0.000 0.837 350 P CB -0.061 31.367 31.700 -0.454 0.000 0.786 351 V N 1.122 120.889 119.914 -0.245 0.000 2.332 351 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 351 V C 2.505 178.403 176.094 -0.328 0.000 1.055 351 V CA 2.374 64.474 62.300 -0.333 0.000 1.038 351 V CB -1.456 30.085 31.823 -0.469 0.000 0.651 351 V HN 0.116 nan 8.190 nan 0.000 0.450 352 D N -0.090 120.228 120.400 -0.137 0.000 2.117 352 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 352 D C 2.356 178.622 176.300 -0.058 0.000 0.987 352 D CA 1.240 55.240 54.000 -0.000 0.000 0.829 352 D CB -0.011 40.869 40.800 0.134 0.000 0.961 352 D HN 0.204 nan 8.370 nan 0.000 0.460 353 R N -0.221 120.233 120.500 -0.077 0.000 2.115 353 R HA 0.044 4.384 4.340 -0.000 0.000 0.226 353 R C 2.405 178.641 176.300 -0.106 0.000 1.100 353 R CA 0.229 56.284 56.100 -0.076 0.000 0.980 353 R CB -0.824 29.435 30.300 -0.068 0.000 0.875 353 R HN 0.112 nan 8.270 nan 0.000 0.445 354 V N 0.723 120.548 119.914 -0.149 0.000 2.307 354 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 354 V C 2.129 178.130 176.094 -0.154 0.000 1.045 354 V CA 1.620 63.816 62.300 -0.172 0.000 1.024 354 V CB -0.383 31.311 31.823 -0.214 0.000 0.651 354 V HN 0.213 nan 8.190 nan 0.000 0.449 355 L N -0.495 120.630 121.223 -0.163 0.000 2.083 355 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 355 L C 2.498 179.314 176.870 -0.089 0.000 1.083 355 L CA 1.566 56.324 54.840 -0.137 0.000 0.752 355 L CB -0.574 41.388 42.059 -0.162 0.000 0.899 355 L HN 0.378 nan 8.230 nan 0.000 0.433 356 E N 0.008 120.164 120.200 -0.074 0.000 2.150 356 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 356 E C 2.282 178.849 176.600 -0.054 0.000 0.985 356 E CA 1.064 57.434 56.400 -0.050 0.000 0.814 356 E CB -0.094 29.584 29.700 -0.038 0.000 0.752 356 E HN 0.506 nan 8.360 nan 0.000 0.466 357 A N 0.742 123.520 122.820 -0.071 0.000 1.929 357 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 357 A C 2.091 179.637 177.584 -0.064 0.000 1.176 357 A CA 0.719 52.715 52.037 -0.069 0.000 0.628 357 A CB -0.353 18.594 19.000 -0.089 0.000 0.816 357 A HN 0.117 nan 8.150 nan 0.000 0.444 358 I N -0.420 120.105 120.570 -0.075 0.000 2.252 358 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 358 I C 2.520 178.608 176.117 -0.048 0.000 1.102 358 I CA 1.717 62.979 61.300 -0.063 0.000 1.385 358 I CB -0.187 37.768 38.000 -0.075 0.000 1.064 358 I HN 0.336 nan 8.210 nan 0.000 0.414 359 K N 1.277 121.649 120.400 -0.048 0.000 2.026 359 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 359 K C 1.799 178.381 176.600 -0.029 0.000 1.048 359 K CA 2.062 58.327 56.287 -0.036 0.000 0.929 359 K CB -0.159 32.320 32.500 -0.034 0.000 0.713 359 K HN 0.361 nan 8.250 nan 0.000 0.439 360 N N -0.068 118.614 118.700 -0.030 0.000 2.166 360 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 360 N C 1.756 177.253 175.510 -0.022 0.000 1.019 360 N CA 1.127 54.163 53.050 -0.024 0.000 0.856 360 N CB -0.073 38.399 38.487 -0.025 0.000 0.993 360 N HN 0.105 nan 8.380 nan 0.000 0.426 361 S N 0.560 116.245 115.700 -0.025 0.000 2.419 361 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 361 S C 1.610 176.200 174.600 -0.017 0.000 1.019 361 S CA 1.179 59.367 58.200 -0.021 0.000 0.982 361 S CB 0.039 63.225 63.200 -0.023 0.000 0.789 361 S HN 0.241 nan 8.310 nan 0.000 0.490 362 R N 1.243 121.732 120.500 -0.019 0.000 2.362 362 R HA 0.230 4.570 4.340 -0.000 0.000 0.227 362 R C 1.058 177.350 176.300 -0.014 0.000 0.905 362 R CA 0.327 56.417 56.100 -0.016 0.000 1.067 362 R CB 0.364 30.653 30.300 -0.019 0.000 1.078 362 R HN 0.484 nan 8.270 nan 0.000 0.516 363 S N 0.000 115.692 115.700 -0.014 0.000 2.498 363 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 363 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 363 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 363 S HN 0.000 nan 8.310 nan 0.000 0.517