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 3blx_1_L DATA FIRST_RESID 5 DATA SEQUENCE QPSIGRYTGK PNPSTGKYTV SFIEGDGIGP EISKSVKKIF SAANVPIEWE DATA SEQUENCE SCDVSPIFVN GLTTIPDPAV QSITKNLVAL KGPLATPXXX XHRSLNLTLR DATA SEQUENCE KTFGLFANVR PAKSIEGFKT TYENVDLVLI RENTEGEYSG IEHIVCPGVV DATA SEQUENCE QSIKLITRDA SERVIRYAFE YARAIGRPRV IVVHKSTIQR LADGLFVNVA DATA SEQUENCE KELSKEYPDL TLETELIDNS VLKVVTNPSA YTDAVSVCPN LYGDILSDLN DATA SEQUENCE SGLSAGSLGL TPSANIGHKI SIFEAVHGSA PDIAGQDKAN PTALLLSSVM DATA SEQUENCE MLNHMGLTNH ADQIQNAVLS TIASGPENRT GDLAGTATTS SFTEAVIKRL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.042 176.000 0.070 0.000 1.003 5 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 5 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 6 P HA 0.046 nan 4.420 nan 0.000 0.261 6 P C 0.115 177.517 177.300 0.171 0.000 1.183 6 P CA 0.215 63.371 63.100 0.093 0.000 0.761 6 P CB 1.111 32.837 31.700 0.042 0.000 0.785 7 S N 3.166 118.964 115.700 0.163 0.000 2.481 7 S HA -0.081 4.390 4.470 0.002 0.000 0.231 7 S C 1.689 176.431 174.600 0.237 0.000 0.996 7 S CA 0.451 58.757 58.200 0.176 0.000 0.942 7 S CB -0.465 62.823 63.200 0.147 0.000 0.768 7 S HN 0.253 nan 8.310 nan 0.000 0.520 8 I N 1.480 122.229 120.570 0.299 0.000 2.090 8 I HA -0.038 4.133 4.170 0.002 0.000 0.236 8 I C 2.086 178.452 176.117 0.416 0.000 1.064 8 I CA 1.668 63.200 61.300 0.386 0.000 1.324 8 I CB -1.566 36.760 38.000 0.543 0.000 1.044 8 I HN 0.460 nan 8.210 nan 0.000 0.399 9 G N 2.049 111.130 108.800 0.468 0.000 4.291 9 G HA2 0.123 4.084 3.960 0.002 0.000 0.304 9 G HA3 0.123 4.084 3.960 0.002 0.000 0.304 9 G C 0.342 175.517 174.900 0.459 0.000 1.264 9 G CA -0.415 44.929 45.100 0.406 0.000 1.039 9 G HN 0.019 nan 8.290 nan 0.000 0.578 10 R N 0.398 121.104 120.500 0.344 0.000 2.583 10 R HA -0.066 4.275 4.340 0.002 0.000 0.274 10 R C -0.621 175.809 176.300 0.218 0.000 0.998 10 R CA -0.135 56.115 56.100 0.249 0.000 1.081 10 R CB 0.395 30.796 30.300 0.168 0.000 0.940 10 R HN 0.494 nan 8.270 nan 0.000 0.413 11 Y N 1.808 122.048 120.300 -0.100 0.000 2.436 11 Y HA 0.012 4.563 4.550 0.002 0.000 0.343 11 Y C 0.050 175.921 175.900 -0.048 0.000 1.008 11 Y CA -0.073 57.928 58.100 -0.165 0.000 1.241 11 Y CB 0.827 39.014 38.460 -0.455 0.000 1.153 11 Y HN 0.423 nan 8.280 nan 0.000 0.521 12 T N 6.924 121.234 114.554 -0.405 0.000 2.775 12 T HA 0.131 4.482 4.350 0.002 0.000 0.287 12 T C 1.078 175.329 174.700 -0.749 0.000 0.909 12 T CA 0.264 62.126 62.100 -0.397 0.000 1.081 12 T CB 0.369 69.132 68.868 -0.175 0.000 0.891 12 T HN 1.026 nan 8.240 nan 0.000 0.544 13 G N 2.441 110.926 108.800 -0.526 0.000 2.345 13 G HA2 -0.034 3.927 3.960 0.002 0.000 0.161 13 G HA3 -0.034 3.927 3.960 0.002 0.000 0.161 13 G C 0.220 175.090 174.900 -0.050 0.000 1.656 13 G CA 0.109 45.008 45.100 -0.334 0.000 0.940 13 G HN 0.864 nan 8.290 nan 0.000 0.374 14 K N -0.393 120.067 120.400 0.100 0.000 6.281 14 K HA -0.116 4.205 4.320 0.002 0.000 0.629 14 K C -2.590 174.012 176.600 0.004 0.000 1.517 14 K CA 0.128 56.436 56.287 0.035 0.000 1.607 14 K CB -0.891 31.604 32.500 -0.008 0.000 1.837 14 K HN 0.216 nan 8.250 nan 0.000 0.354 15 P HA 0.039 nan 4.420 nan 0.000 0.274 15 P C -0.339 176.811 177.300 -0.250 0.000 1.260 15 P CA -0.480 62.225 63.100 -0.658 0.000 0.793 15 P CB 0.426 31.637 31.700 -0.815 0.000 1.048 16 N N 1.286 119.867 118.700 -0.198 0.000 2.447 16 N HA 0.001 4.742 4.740 0.002 0.000 0.263 16 N C -1.540 173.910 175.510 -0.099 0.000 1.226 16 N CA -1.166 51.823 53.050 -0.101 0.000 0.906 16 N CB -0.310 38.132 38.487 -0.075 0.000 1.060 16 N HN 0.197 nan 8.380 nan 0.000 0.468 17 P HA -0.179 nan 4.420 nan 0.000 0.216 17 P C 0.842 178.111 177.300 -0.052 0.000 1.150 17 P CA 1.480 64.547 63.100 -0.055 0.000 0.843 17 P CB 0.210 31.890 31.700 -0.033 0.000 0.787 18 S N -2.414 113.258 115.700 -0.047 0.000 2.370 18 S HA -0.029 4.442 4.470 0.002 0.000 0.214 18 S C 1.893 176.463 174.600 -0.050 0.000 1.033 18 S CA 1.230 59.406 58.200 -0.040 0.000 0.941 18 S CB -1.659 61.525 63.200 -0.027 0.000 0.886 18 S HN 0.028 nan 8.310 nan 0.000 0.521 19 T N 1.139 115.659 114.554 -0.056 0.000 3.035 19 T HA 0.322 4.673 4.350 0.002 0.000 0.268 19 T C 1.483 176.132 174.700 -0.085 0.000 1.109 19 T CA 0.834 62.897 62.100 -0.062 0.000 1.119 19 T CB -0.866 67.967 68.868 -0.058 0.000 0.900 19 T HN 1.046 nan 8.240 nan 0.000 0.503 20 G N 1.840 110.571 108.800 -0.115 0.000 2.179 20 G HA2 -0.272 3.689 3.960 0.002 0.000 0.257 20 G HA3 -0.272 3.689 3.960 0.002 0.000 0.257 20 G C -0.108 174.664 174.900 -0.213 0.000 1.010 20 G CA 0.056 45.062 45.100 -0.157 0.000 0.736 20 G HN 0.504 nan 8.290 nan 0.000 0.513 21 K N -0.435 119.844 120.400 -0.202 0.000 2.345 21 K HA 0.464 4.785 4.320 0.002 0.000 0.255 21 K C -0.403 176.093 176.600 -0.175 0.000 0.934 21 K CA -0.896 55.282 56.287 -0.182 0.000 0.801 21 K CB 1.431 33.861 32.500 -0.118 0.000 1.137 21 K HN 0.176 nan 8.250 nan 0.000 0.424 22 Y N 1.229 121.496 120.300 -0.055 0.000 2.511 22 Y HA -0.030 4.522 4.550 0.002 0.000 0.332 22 Y C 1.203 177.085 175.900 -0.031 0.000 1.177 22 Y CA 0.133 58.228 58.100 -0.007 0.000 1.422 22 Y CB 0.533 39.011 38.460 0.031 0.000 1.271 22 Y HN 0.476 nan 8.280 nan 0.000 0.550 23 T N 0.662 115.329 114.554 0.188 0.000 2.817 23 T HA 0.583 4.934 4.350 0.002 0.000 0.293 23 T C -0.578 174.217 174.700 0.160 0.000 0.964 23 T CA -0.806 61.370 62.100 0.127 0.000 1.085 23 T CB 0.876 69.813 68.868 0.115 0.000 0.921 23 T HN 0.346 nan 8.240 nan 0.000 0.502 24 V N 3.012 123.019 119.914 0.154 0.000 2.524 24 V HA 0.324 4.445 4.120 0.002 0.000 0.297 24 V C 0.283 176.572 176.094 0.326 0.000 1.035 24 V CA -0.950 61.480 62.300 0.216 0.000 0.867 24 V CB 1.871 33.830 31.823 0.226 0.000 1.004 24 V HN 1.113 nan 8.190 nan 0.000 0.426 25 S N 3.346 119.171 115.700 0.209 0.000 2.569 25 S HA 0.341 4.813 4.470 0.002 0.000 0.274 25 S C 0.266 174.985 174.600 0.198 0.000 1.353 25 S CA 0.272 58.585 58.200 0.189 0.000 1.023 25 S CB 0.903 64.150 63.200 0.077 0.000 0.876 25 S HN 0.651 nan 8.310 nan 0.000 0.540 26 F N 0.776 120.761 119.950 0.058 0.000 2.480 26 F HA 0.474 5.002 4.527 0.002 0.000 0.258 26 F C -0.025 175.733 175.800 -0.071 0.000 0.941 26 F CA -0.371 57.596 58.000 -0.055 0.000 1.085 26 F CB 0.164 39.068 39.000 -0.161 0.000 1.222 26 F HN 0.501 nan 8.300 nan 0.000 0.724 27 I N 1.982 122.703 120.570 0.251 0.000 7.021 27 I HA -0.243 3.928 4.170 0.002 0.000 0.126 27 I C 0.259 176.509 176.117 0.221 0.000 1.833 27 I CA 0.298 61.686 61.300 0.147 0.000 2.038 27 I CB -0.901 37.123 38.000 0.039 0.000 3.582 27 I HN 0.446 nan 8.210 nan 0.000 0.169 28 E N 3.533 123.870 120.200 0.230 0.000 2.358 28 E HA 0.165 4.517 4.350 0.002 0.000 0.195 28 E C 1.592 178.241 176.600 0.082 0.000 1.010 28 E CA 0.597 57.106 56.400 0.183 0.000 0.856 28 E CB 0.154 29.836 29.700 -0.029 0.000 0.795 28 E HN 0.925 nan 8.360 nan 0.000 0.504 29 G N 2.379 111.211 108.800 0.054 0.000 2.601 29 G HA2 -0.286 3.675 3.960 0.002 0.000 0.252 29 G HA3 -0.286 3.675 3.960 0.002 0.000 0.252 29 G C -0.507 174.404 174.900 0.018 0.000 1.294 29 G CA 0.172 45.289 45.100 0.028 0.000 0.912 29 G HN 0.389 nan 8.290 nan 0.000 0.574 30 D N -2.201 118.207 120.400 0.014 0.000 2.781 30 D HA 0.745 5.386 4.640 0.002 0.000 0.295 30 D C 1.169 177.475 176.300 0.010 0.000 1.143 30 D CA 0.534 54.539 54.000 0.009 0.000 1.076 30 D CB 0.635 41.440 40.800 0.008 0.000 1.444 30 D HN 2.094 nan 8.370 nan 0.000 0.567 31 G N 0.516 109.319 108.800 0.005 0.000 2.596 31 G HA2 -0.336 3.626 3.960 0.002 0.000 0.304 31 G HA3 -0.336 3.626 3.960 0.002 0.000 0.304 31 G C 0.966 175.865 174.900 -0.001 0.000 1.189 31 G CA 0.735 45.837 45.100 0.003 0.000 0.986 31 G HN 1.332 nan 8.290 nan 0.000 0.548 32 I N 0.720 121.292 120.570 0.003 0.000 3.680 32 I HA 0.427 4.598 4.170 0.002 0.000 0.306 32 I C 2.063 178.184 176.117 0.008 0.000 1.260 32 I CA 1.136 62.432 61.300 -0.007 0.000 1.201 32 I CB -0.743 37.240 38.000 -0.028 0.000 1.009 32 I HN 0.592 nan 8.210 nan 0.000 0.467 33 G N 2.747 111.557 108.800 0.017 0.000 2.453 33 G HA2 -0.121 3.841 3.960 0.002 0.000 0.215 33 G HA3 -0.121 3.841 3.960 0.002 0.000 0.215 33 G C -0.452 174.447 174.900 -0.001 0.000 1.201 33 G CA 0.983 46.097 45.100 0.023 0.000 0.784 33 G HN 0.365 nan 8.290 nan 0.000 0.545 34 P HA -0.173 nan 4.420 nan 0.000 0.216 34 P C 1.762 179.022 177.300 -0.066 0.000 1.167 34 P CA 2.024 65.089 63.100 -0.058 0.000 0.914 34 P CB -0.247 31.425 31.700 -0.046 0.000 0.793 35 E N -0.864 119.309 120.200 -0.044 0.000 2.204 35 E HA -0.111 4.240 4.350 0.002 0.000 0.194 35 E C 2.016 178.593 176.600 -0.038 0.000 0.989 35 E CA 0.896 57.271 56.400 -0.042 0.000 0.824 35 E CB -0.848 28.832 29.700 -0.033 0.000 0.756 35 E HN 0.277 nan 8.360 nan 0.000 0.477 36 I N 1.360 121.913 120.570 -0.028 0.000 2.584 36 I HA -0.145 4.026 4.170 0.002 0.000 0.255 36 I C 2.058 178.166 176.117 -0.015 0.000 1.145 36 I CA 0.536 61.828 61.300 -0.014 0.000 1.462 36 I CB 0.007 38.014 38.000 0.013 0.000 1.102 36 I HN 0.051 nan 8.210 nan 0.000 0.433 37 S N 0.696 116.374 115.700 -0.036 0.000 2.383 37 S HA -0.204 4.267 4.470 0.002 0.000 0.227 37 S C 1.959 176.412 174.600 -0.244 0.000 1.026 37 S CA 1.242 59.374 58.200 -0.112 0.000 0.981 37 S CB -0.181 62.855 63.200 -0.272 0.000 0.818 37 S HN 0.321 nan 8.310 nan 0.000 0.472 38 K N 1.378 121.671 120.400 -0.178 0.000 2.063 38 K HA -0.099 4.222 4.320 0.002 0.000 0.208 38 K C 2.393 178.957 176.600 -0.060 0.000 1.048 38 K CA 1.495 57.701 56.287 -0.135 0.000 0.928 38 K CB -0.340 32.109 32.500 -0.084 0.000 0.713 38 K HN 0.288 nan 8.250 nan 0.000 0.442 39 S N -0.276 115.411 115.700 -0.022 0.000 2.399 39 S HA -0.084 4.387 4.470 0.002 0.000 0.231 39 S C 1.789 176.427 174.600 0.064 0.000 1.022 39 S CA 1.239 59.463 58.200 0.040 0.000 0.983 39 S CB -0.116 63.120 63.200 0.060 0.000 0.803 39 S HN 0.197 nan 8.310 nan 0.000 0.480 40 V N 1.534 121.451 119.914 0.005 0.000 2.548 40 V HA -0.042 4.079 4.120 0.002 0.000 0.249 40 V C 2.440 178.563 176.094 0.049 0.000 1.055 40 V CA 1.674 63.964 62.300 -0.016 0.000 1.065 40 V CB -0.503 31.237 31.823 -0.138 0.000 0.681 40 V HN 0.472 nan 8.190 nan 0.000 0.462 41 K N 0.218 120.630 120.400 0.019 0.000 2.062 41 K HA -0.089 4.232 4.320 0.002 0.000 0.205 41 K C 2.171 178.940 176.600 0.283 0.000 1.051 41 K CA 1.042 57.470 56.287 0.235 0.000 0.941 41 K CB -0.171 32.358 32.500 0.048 0.000 0.719 41 K HN 0.373 nan 8.250 nan 0.000 0.440 42 K N 0.660 121.161 120.400 0.168 0.000 2.211 42 K HA -0.026 4.295 4.320 0.002 0.000 0.203 42 K C 1.853 178.566 176.600 0.188 0.000 1.050 42 K CA 0.925 57.303 56.287 0.152 0.000 0.945 42 K CB 0.067 32.626 32.500 0.098 0.000 0.732 42 K HN 0.177 nan 8.250 nan 0.000 0.451 43 I N -0.658 120.062 120.570 0.250 0.000 3.427 43 I HA -0.080 4.091 4.170 0.002 0.000 0.288 43 I C 1.351 177.693 176.117 0.375 0.000 1.249 43 I CA 0.396 61.860 61.300 0.273 0.000 1.421 43 I CB 0.077 38.244 38.000 0.278 0.000 1.086 43 I HN -0.012 nan 8.210 nan 0.000 0.448 44 F N 0.576 120.634 119.950 0.181 0.000 2.335 44 F HA -0.014 4.514 4.527 0.002 0.000 0.296 44 F C 2.777 178.639 175.800 0.103 0.000 1.091 44 F CA 0.817 58.923 58.000 0.178 0.000 1.399 44 F CB -0.388 38.820 39.000 0.347 0.000 1.067 44 F HN -0.086 nan 8.300 nan 0.000 0.520 45 S N -0.279 115.590 115.700 0.282 0.000 2.345 45 S HA -0.056 4.415 4.470 0.002 0.000 0.219 45 S C 2.317 176.975 174.600 0.097 0.000 1.031 45 S CA 1.049 59.339 58.200 0.150 0.000 0.984 45 S CB -0.489 62.800 63.200 0.148 0.000 0.874 45 S HN 0.246 nan 8.310 nan 0.000 0.451 46 A N 0.442 123.328 122.820 0.110 0.000 2.125 46 A HA 0.306 4.627 4.320 0.002 0.000 0.219 46 A C 1.911 179.531 177.584 0.059 0.000 1.156 46 A CA 1.531 53.614 52.037 0.077 0.000 0.671 46 A CB -0.617 18.431 19.000 0.080 0.000 0.794 46 A HN 0.661 nan 8.150 nan 0.000 0.459 47 A N -1.054 121.800 122.820 0.057 0.000 2.387 47 A HA 0.316 4.637 4.320 0.002 0.000 0.234 47 A C 0.453 178.066 177.584 0.048 0.000 1.253 47 A CA -0.180 51.883 52.037 0.043 0.000 0.894 47 A CB -0.223 18.793 19.000 0.026 0.000 0.963 47 A HN 0.371 nan 8.150 nan 0.000 0.508 48 N N 0.074 118.786 118.700 0.020 0.000 2.556 48 N HA -0.133 4.608 4.740 0.002 0.000 0.288 48 N C -0.351 175.103 175.510 -0.094 0.000 1.226 48 N CA 1.273 54.320 53.050 -0.005 0.000 0.719 48 N CB -1.122 37.384 38.487 0.031 0.000 0.923 48 N HN 0.906 nan 8.380 nan 0.000 0.544 49 V N -0.491 119.272 119.914 -0.250 0.000 2.628 49 V HA 0.671 4.792 4.120 0.002 0.000 0.306 49 V C -2.044 173.851 176.094 -0.333 0.000 1.045 49 V CA -2.047 59.914 62.300 -0.564 0.000 0.905 49 V CB 2.200 33.568 31.823 -0.759 0.000 0.997 49 V HN 0.042 nan 8.190 nan 0.000 0.436 50 P HA 0.384 nan 4.420 nan 0.000 0.238 50 P C -0.671 176.598 177.300 -0.052 0.000 1.649 50 P CA 0.678 63.712 63.100 -0.110 0.000 0.960 50 P CB -0.672 31.039 31.700 0.019 0.000 1.911 51 I N 1.020 121.490 120.570 -0.167 0.000 2.571 51 I HA 0.220 4.391 4.170 0.002 0.000 0.289 51 I C 0.039 175.886 176.117 -0.450 0.000 1.115 51 I CA -0.857 60.283 61.300 -0.267 0.000 1.045 51 I CB 2.708 40.486 38.000 -0.371 0.000 1.238 51 I HN 0.033 nan 8.210 nan 0.000 0.424 52 E N 5.400 125.392 120.200 -0.348 0.000 2.158 52 E HA 0.391 4.743 4.350 0.002 0.000 0.271 52 E C -1.218 175.242 176.600 -0.233 0.000 0.911 52 E CA -0.806 55.406 56.400 -0.313 0.000 0.767 52 E CB 1.342 30.975 29.700 -0.113 0.000 1.120 52 E HN 0.421 nan 8.360 nan 0.000 0.405 53 W N 1.899 123.262 121.300 0.106 0.000 1.716 53 W HA 0.204 4.865 4.660 0.002 0.000 0.389 53 W C 0.693 177.272 176.519 0.101 0.000 1.745 53 W CA -0.234 57.189 57.345 0.130 0.000 1.911 53 W CB 0.399 29.916 29.460 0.095 0.000 1.416 53 W HN 0.674 nan 8.180 nan 0.000 0.750 54 E N 0.106 120.560 120.200 0.422 0.000 3.164 54 E HA 0.015 4.366 4.350 0.002 0.000 0.269 54 E C -0.920 175.803 176.600 0.206 0.000 1.067 54 E CA -0.181 56.364 56.400 0.241 0.000 1.212 54 E CB -0.603 29.215 29.700 0.197 0.000 1.202 54 E HN 0.363 nan 8.360 nan 0.000 0.394 55 S N -0.142 115.663 115.700 0.175 0.000 2.810 55 S HA -0.032 4.439 4.470 0.002 0.000 0.329 55 S C 0.510 175.179 174.600 0.115 0.000 1.231 55 S CA -0.104 58.177 58.200 0.136 0.000 1.042 55 S CB -0.171 63.036 63.200 0.012 0.000 0.756 55 S HN 0.367 nan 8.310 nan 0.000 0.504 56 C N 2.741 122.116 119.300 0.125 0.000 2.397 56 C HA 0.685 5.146 4.460 0.002 0.000 0.343 56 C C 0.468 175.507 174.990 0.081 0.000 1.188 56 C CA -0.648 58.428 59.018 0.098 0.000 1.992 56 C CB 1.103 28.902 27.740 0.098 0.000 2.358 56 C HN 0.968 nan 8.230 nan 0.000 0.518 57 D N -0.035 120.409 120.400 0.073 0.000 2.278 57 D HA 0.517 5.158 4.640 0.002 0.000 0.245 57 D C 0.342 176.685 176.300 0.073 0.000 1.052 57 D CA -0.407 53.631 54.000 0.064 0.000 0.834 57 D CB 1.367 42.198 40.800 0.053 0.000 1.194 57 D HN 0.393 nan 8.370 nan 0.000 0.481 58 V N 0.548 120.503 119.914 0.069 0.000 3.276 58 V HA 0.354 4.475 4.120 0.002 0.000 0.319 58 V C 0.449 176.582 176.094 0.065 0.000 1.427 58 V CA -0.560 61.786 62.300 0.076 0.000 1.102 58 V CB -0.179 31.694 31.823 0.083 0.000 1.020 58 V HN 0.401 nan 8.190 nan 0.000 0.456 59 S N 3.876 119.613 115.700 0.062 0.000 2.702 59 S HA 0.125 4.596 4.470 0.002 0.000 0.314 59 S C -2.184 172.472 174.600 0.093 0.000 1.244 59 S CA 0.235 58.477 58.200 0.070 0.000 1.058 59 S CB 0.191 63.427 63.200 0.060 0.000 0.783 59 S HN 0.493 nan 8.310 nan 0.000 0.503 60 P HA 0.134 nan 4.420 nan 0.000 0.258 60 P C -0.205 177.271 177.300 0.294 0.000 1.214 60 P CA 0.182 63.383 63.100 0.168 0.000 0.872 60 P CB -0.003 31.843 31.700 0.243 0.000 0.890 61 I N 3.781 124.468 120.570 0.195 0.000 2.720 61 I HA 0.192 4.363 4.170 0.002 0.000 0.287 61 I C 0.439 176.763 176.117 0.345 0.000 1.090 61 I CA -0.244 61.208 61.300 0.253 0.000 1.384 61 I CB 0.418 38.491 38.000 0.121 0.000 1.420 61 I HN 0.193 nan 8.210 nan 0.000 0.575 62 F N 4.899 124.850 119.950 0.002 0.000 2.444 62 F HA 0.459 4.988 4.527 0.002 0.000 0.342 62 F C -0.291 175.503 175.800 -0.010 0.000 1.121 62 F CA -0.869 57.130 58.000 -0.002 0.000 0.997 62 F CB 1.613 40.608 39.000 -0.008 0.000 1.130 62 F HN -0.019 nan 8.300 nan 0.000 0.454 63 V N 4.379 124.337 119.914 0.074 0.000 2.398 63 V HA 0.266 4.388 4.120 0.002 0.000 0.282 63 V C -0.114 175.987 176.094 0.012 0.000 1.014 63 V CA -0.862 61.461 62.300 0.039 0.000 0.838 63 V CB 1.011 32.839 31.823 0.009 0.000 1.018 63 V HN 0.946 nan 8.190 nan 0.000 0.432 64 N N 3.871 122.585 118.700 0.024 0.000 2.818 64 N HA -0.200 4.541 4.740 0.002 0.000 0.250 64 N C 1.238 176.744 175.510 -0.008 0.000 1.108 64 N CA 1.444 54.497 53.050 0.004 0.000 0.745 64 N CB -1.019 37.463 38.487 -0.008 0.000 1.104 64 N HN 1.401 nan 8.380 nan 0.000 0.557 65 G N -0.382 108.432 108.800 0.023 0.000 2.328 65 G HA2 -0.336 3.625 3.960 0.002 0.000 0.256 65 G HA3 -0.336 3.625 3.960 0.002 0.000 0.256 65 G C 0.095 174.937 174.900 -0.096 0.000 1.014 65 G CA 0.522 45.613 45.100 -0.016 0.000 0.620 65 G HN 0.493 nan 8.290 nan 0.000 0.530 66 L N 3.668 124.845 121.223 -0.075 0.000 2.369 66 L HA 0.499 4.840 4.340 0.002 0.000 0.279 66 L C 1.066 177.790 176.870 -0.243 0.000 1.108 66 L CA 0.881 55.665 54.840 -0.092 0.000 0.852 66 L CB -0.173 41.851 42.059 -0.058 0.000 1.169 66 L HN 0.514 nan 8.230 nan 0.000 0.452 67 T N 2.124 116.435 114.554 -0.406 0.000 2.831 67 T HA 0.148 4.500 4.350 0.002 0.000 0.291 67 T C 0.400 174.914 174.700 -0.310 0.000 0.981 67 T CA -0.284 61.435 62.100 -0.634 0.000 1.174 67 T CB 0.050 68.536 68.868 -0.636 0.000 0.929 67 T HN 0.722 nan 8.240 nan 0.000 0.532 68 T N 3.494 117.910 114.554 -0.231 0.000 2.932 68 T HA 0.563 4.915 4.350 0.002 0.000 0.289 68 T C -0.330 174.323 174.700 -0.079 0.000 1.039 68 T CA -0.686 61.339 62.100 -0.125 0.000 1.024 68 T CB 1.389 70.212 68.868 -0.075 0.000 1.090 68 T HN 0.752 nan 8.240 nan 0.000 0.496 69 I N 3.675 124.198 120.570 -0.078 0.000 2.365 69 I HA 0.411 4.583 4.170 0.002 0.000 0.291 69 I C -2.383 173.735 176.117 0.002 0.000 1.004 69 I CA -2.316 58.963 61.300 -0.036 0.000 1.311 69 I CB 0.913 38.870 38.000 -0.073 0.000 1.401 69 I HN 0.354 nan 8.210 nan 0.000 0.491 70 P HA -0.012 nan 4.420 nan 0.000 0.263 70 P C -0.121 177.214 177.300 0.058 0.000 1.175 70 P CA 0.387 63.517 63.100 0.051 0.000 0.761 70 P CB 0.506 32.244 31.700 0.063 0.000 0.794 71 D N 4.219 124.649 120.400 0.050 0.000 2.178 71 D HA -0.103 4.539 4.640 0.002 0.000 0.201 71 D C -0.758 175.585 176.300 0.073 0.000 0.980 71 D CA 1.425 55.458 54.000 0.055 0.000 0.842 71 D CB -1.231 39.594 40.800 0.042 0.000 0.948 71 D HN 0.318 nan 8.370 nan 0.000 0.472 72 P HA -0.150 nan 4.420 nan 0.000 0.214 72 P C 1.137 178.494 177.300 0.094 0.000 1.163 72 P CA 2.165 65.309 63.100 0.074 0.000 0.889 72 P CB -0.166 31.573 31.700 0.065 0.000 0.790 73 A N -0.801 122.084 122.820 0.108 0.000 1.898 73 A HA -0.142 4.179 4.320 0.002 0.000 0.216 73 A C 2.347 180.052 177.584 0.201 0.000 1.181 73 A CA 1.767 53.888 52.037 0.140 0.000 0.620 73 A CB -1.698 17.391 19.000 0.147 0.000 0.819 73 A HN 0.014 nan 8.150 nan 0.000 0.442 74 V N 0.280 120.326 119.914 0.220 0.000 2.252 74 V HA -0.322 3.799 4.120 0.002 0.000 0.249 74 V C 2.765 179.003 176.094 0.241 0.000 1.056 74 V CA 2.209 64.685 62.300 0.293 0.000 1.022 74 V CB -0.876 31.034 31.823 0.144 0.000 0.641 74 V HN 0.558 nan 8.190 nan 0.000 0.445 75 Q N -0.308 119.583 119.800 0.151 0.000 2.084 75 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 75 Q C 2.577 178.645 176.000 0.113 0.000 0.978 75 Q CA 2.007 57.882 55.803 0.120 0.000 0.844 75 Q CB -0.896 27.895 28.738 0.088 0.000 0.898 75 Q HN 0.654 nan 8.270 nan 0.000 0.426 76 S N 0.277 116.043 115.700 0.110 0.000 2.356 76 S HA -0.091 4.380 4.470 0.002 0.000 0.223 76 S C 1.964 176.613 174.600 0.081 0.000 1.032 76 S CA 0.904 59.161 58.200 0.095 0.000 1.005 76 S CB -0.103 63.154 63.200 0.096 0.000 0.867 76 S HN 0.346 nan 8.310 nan 0.000 0.449 77 I N 0.696 121.302 120.570 0.061 0.000 2.406 77 I HA -0.069 4.102 4.170 0.002 0.000 0.249 77 I C 2.459 178.570 176.117 -0.010 0.000 1.122 77 I CA 1.144 62.411 61.300 -0.055 0.000 1.431 77 I CB -0.781 37.018 38.000 -0.334 0.000 1.087 77 I HN 0.292 nan 8.210 nan 0.000 0.424 78 T N 0.933 115.553 114.554 0.111 0.000 2.833 78 T HA -0.210 4.142 4.350 0.002 0.000 0.269 78 T C 1.933 176.701 174.700 0.113 0.000 1.054 78 T CA 1.336 63.526 62.100 0.151 0.000 1.135 78 T CB -0.125 68.856 68.868 0.188 0.000 0.869 78 T HN 0.311 nan 8.240 nan 0.000 0.466 79 K N 0.949 121.409 120.400 0.101 0.000 2.021 79 K HA -0.052 4.269 4.320 0.002 0.000 0.205 79 K C 1.900 178.563 176.600 0.105 0.000 1.047 79 K CA 1.071 57.413 56.287 0.093 0.000 0.943 79 K CB -0.092 32.459 32.500 0.084 0.000 0.725 79 K HN 0.137 nan 8.250 nan 0.000 0.439 80 N N 1.149 119.916 118.700 0.113 0.000 2.309 80 N HA -0.065 4.676 4.740 0.002 0.000 0.182 80 N C 0.940 176.582 175.510 0.219 0.000 1.018 80 N CA 1.104 54.246 53.050 0.154 0.000 0.876 80 N CB -0.074 38.497 38.487 0.140 0.000 0.972 80 N HN 0.313 nan 8.380 nan 0.000 0.434 81 L N -1.779 119.547 121.223 0.172 0.000 5.081 81 L HA -0.217 4.124 4.340 0.002 0.000 0.423 81 L C -0.736 176.276 176.870 0.237 0.000 1.019 81 L CA 0.237 55.213 54.840 0.226 0.000 1.223 81 L CB -1.570 40.676 42.059 0.312 0.000 1.940 81 L HN -0.089 nan 8.230 nan 0.000 0.675 82 V N -1.077 118.932 119.914 0.160 0.000 2.971 82 V HA 0.921 5.042 4.120 0.002 0.000 0.309 82 V C -0.203 175.918 176.094 0.045 0.000 1.130 82 V CA 0.024 62.388 62.300 0.107 0.000 0.964 82 V CB 2.019 33.843 31.823 0.002 0.000 1.029 82 V HN 0.231 nan 8.190 nan 0.000 0.427 83 A N 3.161 126.003 122.820 0.037 0.000 2.556 83 A HA 0.965 5.287 4.320 0.002 0.000 0.294 83 A C -1.812 175.742 177.584 -0.051 0.000 1.091 83 A CA -0.559 51.455 52.037 -0.038 0.000 0.704 83 A CB 1.945 20.870 19.000 -0.125 0.000 1.300 83 A HN 1.205 nan 8.150 nan 0.000 0.406 84 L N 1.645 122.714 121.223 -0.257 0.000 2.492 84 L HA 0.504 4.845 4.340 0.002 0.000 0.258 84 L C -0.283 176.231 176.870 -0.594 0.000 1.028 84 L CA -0.189 54.402 54.840 -0.415 0.000 0.900 84 L CB 0.796 42.476 42.059 -0.632 0.000 1.191 84 L HN 0.729 nan 8.230 nan 0.000 0.459 85 K N 2.460 122.675 120.400 -0.308 0.000 2.123 85 K HA 0.915 5.236 4.320 0.002 0.000 0.259 85 K C 0.013 176.509 176.600 -0.173 0.000 0.960 85 K CA -0.541 55.613 56.287 -0.220 0.000 0.872 85 K CB 1.866 34.295 32.500 -0.119 0.000 1.079 85 K HN 0.468 nan 8.250 nan 0.000 0.440 86 G N 1.554 110.298 108.800 -0.094 0.000 2.671 86 G HA2 0.479 4.440 3.960 0.002 0.000 0.275 86 G HA3 0.479 4.440 3.960 0.002 0.000 0.275 86 G C -2.569 172.294 174.900 -0.062 0.000 1.368 86 G CA -1.733 43.328 45.100 -0.065 0.000 1.044 86 G HN 0.475 nan 8.290 nan 0.000 0.543 87 P HA 0.387 nan 4.420 nan 0.000 0.270 87 P C -1.001 176.293 177.300 -0.011 0.000 1.227 87 P CA 0.029 63.108 63.100 -0.034 0.000 0.788 87 P CB 0.597 32.321 31.700 0.040 0.000 0.926 88 L N -1.763 119.452 121.223 -0.012 0.000 2.545 88 L HA 0.780 5.122 4.340 0.002 0.000 0.258 88 L C -0.308 176.561 176.870 -0.002 0.000 0.942 88 L CA -1.363 53.476 54.840 -0.002 0.000 0.855 88 L CB 0.644 42.703 42.059 -0.001 0.000 1.374 88 L HN 0.296 nan 8.230 nan 0.000 0.411 89 A N 0.325 123.147 122.820 0.004 0.000 2.310 89 A HA 0.683 5.004 4.320 0.002 0.000 0.260 89 A C 0.277 177.862 177.584 0.002 0.000 1.112 89 A CA -0.064 51.975 52.037 0.003 0.000 0.804 89 A CB -0.006 18.997 19.000 0.006 0.000 1.081 89 A HN 0.788 nan 8.150 nan 0.000 0.499 90 T N 2.950 117.504 114.554 0.000 0.000 3.281 90 T HA 0.443 4.794 4.350 0.002 0.000 0.359 90 T C -1.861 172.846 174.700 0.011 0.000 1.459 90 T CA -0.675 61.425 62.100 -0.001 0.000 1.114 90 T CB -0.571 68.292 68.868 -0.010 0.000 1.162 90 T HN 0.615 nan 8.240 nan 0.000 0.665 97 R N 1.314 121.589 120.500 -0.375 0.000 2.596 97 R HA 0.436 4.778 4.340 0.002 0.000 0.216 97 R C -0.430 175.750 176.300 -0.201 0.000 1.348 97 R CA 0.165 56.039 56.100 -0.377 0.000 1.009 97 R CB 1.311 31.412 30.300 -0.333 0.000 1.947 97 R HN 0.072 nan 8.270 nan 0.000 0.526 98 S N 0.306 115.892 115.700 -0.190 0.000 2.462 98 S HA 0.178 4.649 4.470 0.002 0.000 0.294 98 S C 0.808 175.329 174.600 -0.131 0.000 1.144 98 S CA -0.727 57.379 58.200 -0.156 0.000 1.088 98 S CB 1.237 64.321 63.200 -0.194 0.000 1.009 98 S HN 0.486 nan 8.310 nan 0.000 0.484 99 L N 5.732 126.900 121.223 -0.092 0.000 2.017 99 L HA 0.001 4.342 4.340 0.002 0.000 0.208 99 L C 1.889 178.716 176.870 -0.071 0.000 1.073 99 L CA 1.939 56.740 54.840 -0.065 0.000 0.745 99 L CB -0.988 41.053 42.059 -0.032 0.000 0.894 99 L HN 0.719 nan 8.230 nan 0.000 0.432 100 N N -0.498 118.149 118.700 -0.088 0.000 2.244 100 N HA -0.159 4.583 4.740 0.002 0.000 0.183 100 N C 1.875 177.320 175.510 -0.108 0.000 1.016 100 N CA 1.141 54.137 53.050 -0.090 0.000 0.866 100 N CB -0.269 38.154 38.487 -0.107 0.000 0.980 100 N HN 0.349 nan 8.380 nan 0.000 0.430 101 L N 1.778 122.908 121.223 -0.154 0.000 2.056 101 L HA -0.095 4.247 4.340 0.002 0.000 0.207 101 L C 1.793 178.596 176.870 -0.112 0.000 1.078 101 L CA 1.597 56.337 54.840 -0.167 0.000 0.749 101 L CB -1.129 40.791 42.059 -0.232 0.000 0.901 101 L HN 0.198 nan 8.230 nan 0.000 0.433 102 T N -1.026 113.458 114.554 -0.117 0.000 2.904 102 T HA -0.156 4.195 4.350 0.002 0.000 0.267 102 T C 1.955 176.585 174.700 -0.118 0.000 1.059 102 T CA 0.590 62.618 62.100 -0.121 0.000 1.137 102 T CB -0.446 68.339 68.868 -0.138 0.000 0.879 102 T HN 0.115 nan 8.240 nan 0.000 0.467 103 L N 1.634 122.818 121.223 -0.065 0.000 2.013 103 L HA -0.055 4.286 4.340 0.002 0.000 0.212 103 L C 2.691 179.594 176.870 0.056 0.000 1.073 103 L CA 1.650 56.502 54.840 0.021 0.000 0.753 103 L CB -0.631 41.471 42.059 0.072 0.000 0.890 103 L HN 0.220 nan 8.230 nan 0.000 0.432 104 R N -1.180 119.328 120.500 0.014 0.000 2.115 104 R HA -0.113 4.228 4.340 0.002 0.000 0.226 104 R C 2.241 178.549 176.300 0.014 0.000 1.100 104 R CA 0.884 57.002 56.100 0.030 0.000 0.980 104 R CB -0.242 30.066 30.300 0.012 0.000 0.875 104 R HN 0.353 nan 8.270 nan 0.000 0.445 105 K N 0.309 120.687 120.400 -0.037 0.000 2.025 105 K HA -0.111 4.210 4.320 0.002 0.000 0.207 105 K C 2.351 178.892 176.600 -0.098 0.000 1.049 105 K CA 1.933 58.191 56.287 -0.048 0.000 0.933 105 K CB -0.166 32.296 32.500 -0.064 0.000 0.714 105 K HN 0.248 nan 8.250 nan 0.000 0.438 106 T N -1.271 113.140 114.554 -0.238 0.000 2.788 106 T HA -0.124 4.228 4.350 0.002 0.000 0.268 106 T C 1.522 175.981 174.700 -0.402 0.000 1.044 106 T CA 1.093 62.947 62.100 -0.411 0.000 1.139 106 T CB -0.323 68.144 68.868 -0.669 0.000 0.867 106 T HN 0.138 nan 8.240 nan 0.000 0.454 107 F N 1.356 121.316 119.950 0.017 0.000 2.693 107 F HA 0.472 5.000 4.527 0.002 0.000 0.303 107 F C 1.818 177.651 175.800 0.055 0.000 1.097 107 F CA -0.243 57.776 58.000 0.031 0.000 1.330 107 F CB -0.014 38.992 39.000 0.010 0.000 1.067 107 F HN 0.370 nan 8.300 nan 0.000 0.565 108 G N 1.925 110.830 108.800 0.175 0.000 2.273 108 G HA2 -0.308 3.653 3.960 0.002 0.000 0.280 108 G HA3 -0.308 3.653 3.960 0.002 0.000 0.280 108 G C -0.028 174.993 174.900 0.201 0.000 1.047 108 G CA -0.301 44.917 45.100 0.197 0.000 0.869 108 G HN 0.330 nan 8.290 nan 0.000 0.502 109 L N 0.071 121.354 121.223 0.100 0.000 2.315 109 L HA 0.464 4.805 4.340 0.002 0.000 0.283 109 L C 1.628 178.465 176.870 -0.055 0.000 1.089 109 L CA -0.589 54.209 54.840 -0.069 0.000 0.833 109 L CB 0.118 42.116 42.059 -0.102 0.000 1.170 109 L HN 0.341 nan 8.230 nan 0.000 0.442 110 F N 0.922 120.785 119.950 -0.145 0.000 2.727 110 F HA 0.627 5.155 4.527 0.002 0.000 0.302 110 F C 0.656 176.347 175.800 -0.182 0.000 1.107 110 F CA -0.585 57.334 58.000 -0.137 0.000 1.277 110 F CB 0.176 39.095 39.000 -0.135 0.000 1.079 110 F HN 0.288 nan 8.300 nan 0.000 0.594 111 A N 1.318 123.685 122.820 -0.754 0.000 2.386 111 A HA 0.496 4.817 4.320 0.002 0.000 0.311 111 A C -1.314 175.957 177.584 -0.522 0.000 1.068 111 A CA -0.715 50.975 52.037 -0.578 0.000 0.743 111 A CB 0.834 19.330 19.000 -0.840 0.000 1.258 111 A HN 0.351 nan 8.150 nan 0.000 0.429 112 N N 2.094 120.587 118.700 -0.345 0.000 2.407 112 N HA 0.478 5.219 4.740 0.002 0.000 0.277 112 N C -1.667 173.679 175.510 -0.273 0.000 0.995 112 N CA -0.180 52.692 53.050 -0.296 0.000 0.903 112 N CB 1.628 40.001 38.487 -0.191 0.000 1.218 112 N HN 0.308 nan 8.380 nan 0.000 0.487 113 V N 4.562 124.297 119.914 -0.299 0.000 2.347 113 V HA 0.461 4.582 4.120 0.002 0.000 0.280 113 V C 0.144 176.136 176.094 -0.170 0.000 1.021 113 V CA -0.585 61.555 62.300 -0.266 0.000 0.847 113 V CB 1.079 32.701 31.823 -0.336 0.000 0.990 113 V HN 0.533 nan 8.190 nan 0.000 0.444 114 R N 5.277 125.702 120.500 -0.125 0.000 2.407 114 R HA 0.410 4.751 4.340 0.002 0.000 0.298 114 R C -2.927 173.352 176.300 -0.035 0.000 1.166 114 R CA -1.757 54.300 56.100 -0.072 0.000 1.006 114 R CB 2.282 32.539 30.300 -0.073 0.000 1.145 114 R HN 0.431 nan 8.270 nan 0.000 0.538 115 P HA 0.304 nan 4.420 nan 0.000 0.282 115 P C -1.182 176.136 177.300 0.030 0.000 1.249 115 P CA -0.477 62.647 63.100 0.039 0.000 0.806 115 P CB 1.452 33.200 31.700 0.081 0.000 0.984 116 A N 2.432 125.271 122.820 0.030 0.000 2.457 116 A HA 0.540 4.861 4.320 0.002 0.000 0.283 116 A C -0.577 177.031 177.584 0.041 0.000 1.166 116 A CA -0.521 51.532 52.037 0.026 0.000 0.740 116 A CB 0.474 19.472 19.000 -0.004 0.000 1.181 116 A HN 0.424 nan 8.150 nan 0.000 0.446 117 K N 1.576 122.011 120.400 0.058 0.000 2.316 117 K HA 0.610 4.931 4.320 0.002 0.000 0.251 117 K C -0.168 176.479 176.600 0.079 0.000 0.934 117 K CA -0.435 55.893 56.287 0.068 0.000 0.802 117 K CB 1.629 34.174 32.500 0.075 0.000 1.171 117 K HN 0.595 nan 8.250 nan 0.000 0.426 118 S N 2.595 118.341 115.700 0.077 0.000 2.573 118 S HA 0.160 4.631 4.470 0.002 0.000 0.277 118 S C 0.082 174.748 174.600 0.110 0.000 1.346 118 S CA -0.395 57.857 58.200 0.086 0.000 1.034 118 S CB 0.259 63.502 63.200 0.070 0.000 0.879 118 S HN 0.344 nan 8.310 nan 0.000 0.528 119 I N 3.222 123.882 120.570 0.151 0.000 2.315 119 I HA 0.207 4.379 4.170 0.002 0.000 0.291 119 I C 0.577 176.793 176.117 0.165 0.000 1.006 119 I CA -0.632 60.778 61.300 0.183 0.000 1.265 119 I CB 0.662 38.833 38.000 0.284 0.000 1.387 119 I HN 0.512 nan 8.210 nan 0.000 0.475 120 E N 4.585 124.859 120.200 0.123 0.000 2.415 120 E HA 0.236 4.588 4.350 0.002 0.000 0.260 120 E C 1.208 177.879 176.600 0.118 0.000 1.016 120 E CA 0.649 57.109 56.400 0.100 0.000 0.924 120 E CB 0.570 30.314 29.700 0.074 0.000 0.961 120 E HN 0.899 nan 8.360 nan 0.000 0.459 121 G N 3.408 112.277 108.800 0.115 0.000 2.195 121 G HA2 -0.291 3.670 3.960 0.002 0.000 0.246 121 G HA3 -0.291 3.670 3.960 0.002 0.000 0.246 121 G C -0.122 174.905 174.900 0.211 0.000 0.984 121 G CA 0.012 45.187 45.100 0.125 0.000 0.633 121 G HN 0.425 nan 8.290 nan 0.000 0.525 122 F N 2.124 122.098 119.950 0.039 0.000 2.388 122 F HA 0.746 5.275 4.527 0.002 0.000 0.358 122 F C 0.292 176.115 175.800 0.038 0.000 1.122 122 F CA -2.614 55.410 58.000 0.041 0.000 1.056 122 F CB 1.383 40.414 39.000 0.051 0.000 1.155 122 F HN -0.005 nan 8.300 nan 0.000 0.461 123 K N 4.806 125.085 120.400 -0.201 0.000 2.336 123 K HA 0.266 4.588 4.320 0.002 0.000 0.290 123 K C -0.305 175.943 176.600 -0.587 0.000 1.067 123 K CA 0.126 56.240 56.287 -0.289 0.000 0.962 123 K CB -0.123 32.307 32.500 -0.116 0.000 1.008 123 K HN 0.754 nan 8.250 nan 0.000 0.467 124 T N -0.459 113.828 114.554 -0.446 0.000 2.940 124 T HA 0.190 4.541 4.350 0.002 0.000 0.288 124 T C 1.150 175.746 174.700 -0.173 0.000 1.045 124 T CA -0.397 61.495 62.100 -0.347 0.000 1.018 124 T CB 1.341 70.046 68.868 -0.272 0.000 1.151 124 T HN 0.436 nan 8.240 nan 0.000 0.529 125 T N -1.055 113.429 114.554 -0.117 0.000 2.867 125 T HA 0.038 4.389 4.350 0.002 0.000 0.268 125 T C -0.111 174.418 174.700 -0.284 0.000 1.057 125 T CA 0.771 62.765 62.100 -0.177 0.000 1.136 125 T CB -0.727 68.041 68.868 -0.165 0.000 0.874 125 T HN 0.540 nan 8.240 nan 0.000 0.466 126 Y N 1.119 121.385 120.300 -0.057 0.000 2.419 126 Y HA 0.627 5.178 4.550 0.002 0.000 0.328 126 Y C 0.430 176.309 175.900 -0.035 0.000 1.162 126 Y CA -1.089 56.990 58.100 -0.035 0.000 1.174 126 Y CB 1.335 39.782 38.460 -0.021 0.000 1.228 126 Y HN 0.140 nan 8.280 nan 0.000 0.473 127 E N 0.485 120.764 120.200 0.130 0.000 2.317 127 E HA 0.284 4.636 4.350 0.002 0.000 0.270 127 E C -0.970 175.678 176.600 0.080 0.000 0.885 127 E CA -0.978 55.464 56.400 0.069 0.000 0.760 127 E CB 1.768 31.483 29.700 0.024 0.000 1.227 127 E HN 0.710 nan 8.360 nan 0.000 0.434 128 N N -0.325 118.414 118.700 0.064 0.000 2.776 128 N HA -0.182 4.559 4.740 0.002 0.000 0.249 128 N C -0.585 174.966 175.510 0.069 0.000 1.111 128 N CA 0.597 53.684 53.050 0.061 0.000 0.711 128 N CB -0.907 37.612 38.487 0.053 0.000 1.065 128 N HN 0.256 nan 8.380 nan 0.000 0.556 129 V N -0.477 119.480 119.914 0.072 0.000 2.432 129 V HA 0.550 4.671 4.120 0.002 0.000 0.275 129 V C -0.228 175.902 176.094 0.060 0.000 1.043 129 V CA -0.069 62.269 62.300 0.064 0.000 0.925 129 V CB 1.789 33.638 31.823 0.043 0.000 0.985 129 V HN 0.191 nan 8.190 nan 0.000 0.466 130 D N 5.695 126.134 120.400 0.065 0.000 2.364 130 D HA 0.375 5.016 4.640 0.002 0.000 0.251 130 D C -0.900 175.444 176.300 0.073 0.000 1.282 130 D CA -0.163 53.877 54.000 0.067 0.000 0.927 130 D CB 0.675 41.516 40.800 0.068 0.000 1.267 130 D HN 0.636 nan 8.370 nan 0.000 0.531 131 L N 1.449 122.704 121.223 0.055 0.000 2.325 131 L HA 0.690 5.031 4.340 0.002 0.000 0.278 131 L C -0.259 176.638 176.870 0.046 0.000 1.023 131 L CA -1.121 53.746 54.840 0.045 0.000 0.811 131 L CB 2.284 44.338 42.059 -0.008 0.000 1.249 131 L HN -0.027 nan 8.230 nan 0.000 0.431 132 V N 3.706 123.652 119.914 0.054 0.000 2.483 132 V HA 0.440 4.561 4.120 0.002 0.000 0.297 132 V C -0.814 175.283 176.094 0.006 0.000 1.027 132 V CA -0.475 61.856 62.300 0.051 0.000 0.855 132 V CB 2.088 33.987 31.823 0.127 0.000 0.995 132 V HN 0.431 nan 8.190 nan 0.000 0.424 133 L N 6.594 127.795 121.223 -0.036 0.000 2.349 133 L HA 0.734 5.076 4.340 0.002 0.000 0.278 133 L C -0.998 175.820 176.870 -0.087 0.000 0.996 133 L CA -0.076 54.730 54.840 -0.056 0.000 0.825 133 L CB 1.510 43.531 42.059 -0.064 0.000 1.243 133 L HN 0.539 nan 8.230 nan 0.000 0.412 134 I N 5.077 125.601 120.570 -0.077 0.000 2.339 134 I HA 0.544 4.716 4.170 0.002 0.000 0.290 134 I C -0.107 175.978 176.117 -0.053 0.000 0.994 134 I CA -0.153 61.091 61.300 -0.093 0.000 1.191 134 I CB 1.381 39.344 38.000 -0.062 0.000 1.343 134 I HN 0.663 nan 8.210 nan 0.000 0.458 135 R N 4.775 125.224 120.500 -0.086 0.000 2.778 135 R HA 0.581 4.922 4.340 0.002 0.000 0.277 135 R C -0.463 175.788 176.300 -0.082 0.000 0.977 135 R CA -0.781 55.272 56.100 -0.077 0.000 0.950 135 R CB 1.392 31.625 30.300 -0.111 0.000 1.165 135 R HN 0.356 nan 8.270 nan 0.000 0.474 136 E N 1.174 121.337 120.200 -0.060 0.000 2.398 136 E HA -0.003 4.348 4.350 0.002 0.000 0.263 136 E C -0.520 175.993 176.600 -0.144 0.000 1.046 136 E CA 0.146 56.518 56.400 -0.046 0.000 0.908 136 E CB 0.878 30.567 29.700 -0.019 0.000 0.963 136 E HN 0.670 nan 8.360 nan 0.000 0.431 137 N N 0.896 119.544 118.700 -0.087 0.000 2.193 137 N HA 0.040 4.781 4.740 0.002 0.000 0.210 137 N C 0.916 176.432 175.510 0.010 0.000 1.215 137 N CA 0.182 53.184 53.050 -0.079 0.000 0.901 137 N CB 0.532 39.007 38.487 -0.021 0.000 1.060 137 N HN 0.289 nan 8.380 nan 0.000 0.508 138 T N 1.405 115.970 114.554 0.018 0.000 2.590 138 T HA -0.060 4.291 4.350 0.002 0.000 0.257 138 T C 1.132 175.848 174.700 0.028 0.000 1.080 138 T CA 1.279 63.409 62.100 0.051 0.000 1.180 138 T CB 0.041 68.945 68.868 0.059 0.000 0.865 138 T HN 0.424 nan 8.240 nan 0.000 0.403 139 E N -0.141 120.044 120.200 -0.026 0.000 3.597 139 E HA 0.511 4.862 4.350 0.002 0.000 0.372 139 E C 1.233 177.770 176.600 -0.106 0.000 0.630 139 E CA -0.286 56.093 56.400 -0.035 0.000 2.363 139 E CB -0.211 29.473 29.700 -0.028 0.000 2.062 139 E HN 0.412 nan 8.360 nan 0.000 0.569 140 G N 1.358 110.090 108.800 -0.113 0.000 2.547 140 G HA2 -0.412 3.549 3.960 0.002 0.000 0.271 140 G HA3 -0.412 3.549 3.960 0.002 0.000 0.271 140 G C 0.635 175.481 174.900 -0.090 0.000 1.209 140 G CA 0.596 45.599 45.100 -0.162 0.000 0.959 140 G HN 0.776 nan 8.290 nan 0.000 0.563 141 E N -0.099 120.042 120.200 -0.098 0.000 2.482 141 E HA 0.032 4.383 4.350 0.002 0.000 0.196 141 E C 1.756 178.472 176.600 0.194 0.000 1.047 141 E CA 1.191 57.606 56.400 0.024 0.000 0.869 141 E CB -0.047 29.661 29.700 0.014 0.000 0.836 141 E HN 0.574 nan 8.360 nan 0.000 0.520 142 Y N 2.210 122.467 120.300 -0.072 0.000 2.243 142 Y HA -0.028 4.523 4.550 0.002 0.000 0.293 142 Y C 2.478 178.344 175.900 -0.057 0.000 1.124 142 Y CA 0.729 58.789 58.100 -0.065 0.000 1.159 142 Y CB -0.373 38.048 38.460 -0.065 0.000 1.008 142 Y HN 0.149 nan 8.280 nan 0.000 0.527 143 S N -0.229 115.542 115.700 0.118 0.000 2.685 143 S HA 0.345 4.816 4.470 0.002 0.000 0.240 143 S C 0.857 175.469 174.600 0.019 0.000 0.967 143 S CA -0.137 58.089 58.200 0.044 0.000 1.009 143 S CB -0.754 62.462 63.200 0.028 0.000 0.776 143 S HN 0.217 nan 8.310 nan 0.000 0.467 144 G N 1.048 109.864 108.800 0.026 0.000 2.476 144 G HA2 0.606 4.568 3.960 0.002 0.000 0.269 144 G HA3 0.606 4.568 3.960 0.002 0.000 0.269 144 G C -0.594 174.309 174.900 0.004 0.000 1.195 144 G CA -0.792 44.314 45.100 0.011 0.000 0.843 144 G HN 0.510 nan 8.290 nan 0.000 0.545 145 I N 0.618 121.191 120.570 0.003 0.000 2.474 145 I HA 0.329 4.501 4.170 0.002 0.000 0.294 145 I C -0.211 175.930 176.117 0.040 0.000 1.005 145 I CA -0.482 60.821 61.300 0.004 0.000 1.113 145 I CB 2.253 40.237 38.000 -0.027 0.000 1.289 145 I HN 0.418 nan 8.210 nan 0.000 0.436 146 E N 4.847 125.082 120.200 0.058 0.000 2.222 146 E HA 0.497 4.849 4.350 0.002 0.000 0.267 146 E C -1.346 175.366 176.600 0.187 0.000 0.884 146 E CA -0.705 55.759 56.400 0.106 0.000 0.764 146 E CB 2.265 31.999 29.700 0.055 0.000 1.169 146 E HN 0.689 nan 8.360 nan 0.000 0.413 147 H N 0.042 119.110 119.070 -0.003 0.000 2.990 147 H HA 0.541 5.098 4.556 0.002 0.000 0.343 147 H C -0.911 174.417 175.328 -0.001 0.000 1.270 147 H CA -1.086 54.962 56.048 -0.001 0.000 1.118 147 H CB 0.958 30.720 29.762 -0.000 0.000 1.861 147 H HN 0.272 nan 8.280 nan 0.000 0.544 148 I N 3.020 123.526 120.570 -0.107 0.000 2.352 148 I HA 0.050 4.221 4.170 0.002 0.000 0.290 148 I C 0.366 176.317 176.117 -0.277 0.000 1.036 148 I CA -0.493 60.702 61.300 -0.174 0.000 1.336 148 I CB 1.468 39.434 38.000 -0.058 0.000 1.407 148 I HN 0.514 nan 8.210 nan 0.000 0.497 149 V N 5.239 124.958 119.914 -0.325 0.000 2.398 149 V HA -0.053 4.068 4.120 0.002 0.000 0.236 149 V C 0.739 176.773 176.094 -0.100 0.000 1.054 149 V CA 0.654 62.809 62.300 -0.242 0.000 1.060 149 V CB 0.048 31.736 31.823 -0.225 0.000 0.707 149 V HN 0.868 nan 8.190 nan 0.000 0.480 150 C N -0.687 118.563 119.300 -0.083 0.000 2.407 150 C HA 0.524 4.985 4.460 0.002 0.000 0.366 150 C C -0.908 174.055 174.990 -0.044 0.000 1.213 150 C CA -1.617 57.372 59.018 -0.047 0.000 2.011 150 C CB 0.441 28.160 27.740 -0.035 0.000 2.306 150 C HN 0.277 nan 8.230 nan 0.000 0.527 151 P HA 0.010 nan 4.420 nan 0.000 0.217 151 P C 1.072 178.357 177.300 -0.025 0.000 1.151 151 P CA 2.092 65.178 63.100 -0.023 0.000 0.849 151 P CB -0.070 31.620 31.700 -0.016 0.000 0.787 152 G N -1.544 107.240 108.800 -0.027 0.000 3.936 152 G HA2 0.338 4.300 3.960 0.002 0.000 0.296 152 G HA3 0.338 4.300 3.960 0.002 0.000 0.296 152 G C -0.583 174.297 174.900 -0.033 0.000 1.121 152 G CA 0.024 45.109 45.100 -0.026 0.000 0.899 152 G HN 0.084 nan 8.290 nan 0.000 0.542 153 V N 1.201 121.086 119.914 -0.049 0.000 2.409 153 V HA 0.333 4.455 4.120 0.002 0.000 0.290 153 V C -0.354 175.686 176.094 -0.090 0.000 1.017 153 V CA -0.761 61.503 62.300 -0.060 0.000 0.841 153 V CB 1.811 33.597 31.823 -0.062 0.000 1.003 153 V HN 0.002 nan 8.190 nan 0.000 0.426 154 V N 4.996 124.867 119.914 -0.071 0.000 2.407 154 V HA 0.431 4.552 4.120 0.002 0.000 0.278 154 V C 0.042 176.093 176.094 -0.073 0.000 1.037 154 V CA -0.354 61.899 62.300 -0.078 0.000 0.900 154 V CB 1.489 33.290 31.823 -0.037 0.000 0.983 154 V HN 0.940 nan 8.190 nan 0.000 0.459 155 Q N 2.887 122.624 119.800 -0.105 0.000 2.282 155 Q HA 0.547 4.888 4.340 0.002 0.000 0.260 155 Q C -0.860 175.180 176.000 0.065 0.000 0.964 155 Q CA -0.402 55.381 55.803 -0.033 0.000 0.880 155 Q CB 1.770 30.468 28.738 -0.066 0.000 1.286 155 Q HN 0.765 nan 8.270 nan 0.000 0.445 156 S N 3.889 119.621 115.700 0.054 0.000 2.472 156 S HA 0.590 5.061 4.470 0.002 0.000 0.303 156 S C -0.573 174.057 174.600 0.050 0.000 1.099 156 S CA -0.585 57.647 58.200 0.053 0.000 1.077 156 S CB 0.779 63.992 63.200 0.021 0.000 1.031 156 S HN 0.540 nan 8.310 nan 0.000 0.487 157 I N 2.863 123.459 120.570 0.043 0.000 2.436 157 I HA 0.497 4.668 4.170 0.002 0.000 0.289 157 I C -0.347 175.771 176.117 0.002 0.000 1.010 157 I CA -0.542 60.770 61.300 0.021 0.000 1.098 157 I CB 1.673 39.681 38.000 0.013 0.000 1.266 157 I HN 0.339 nan 8.210 nan 0.000 0.434 158 K N 5.513 125.908 120.400 -0.009 0.000 2.469 158 K HA 0.705 5.027 4.320 0.002 0.000 0.254 158 K C -1.700 174.884 176.600 -0.027 0.000 0.939 158 K CA -0.838 55.434 56.287 -0.024 0.000 0.812 158 K CB 3.033 35.507 32.500 -0.043 0.000 1.301 158 K HN 0.253 nan 8.250 nan 0.000 0.433 159 L N 3.004 124.208 121.223 -0.031 0.000 2.365 159 L HA 0.588 4.929 4.340 0.002 0.000 0.273 159 L C -1.194 175.658 176.870 -0.030 0.000 1.000 159 L CA -0.597 54.229 54.840 -0.023 0.000 0.819 159 L CB 1.734 43.785 42.059 -0.014 0.000 1.284 159 L HN 0.625 nan 8.230 nan 0.000 0.418 160 I N 2.281 122.842 120.570 -0.015 0.000 2.582 160 I HA 0.557 4.728 4.170 0.002 0.000 0.292 160 I C -0.826 175.306 176.117 0.024 0.000 1.066 160 I CA -0.204 61.095 61.300 -0.002 0.000 1.053 160 I CB 2.270 40.266 38.000 -0.007 0.000 1.241 160 I HN 0.746 nan 8.210 nan 0.000 0.421 161 T N 2.912 117.489 114.554 0.037 0.000 2.887 161 T HA 0.383 4.735 4.350 0.002 0.000 0.288 161 T C 0.873 175.604 174.700 0.051 0.000 1.021 161 T CA -0.753 61.369 62.100 0.036 0.000 1.000 161 T CB 2.100 70.981 68.868 0.021 0.000 1.034 161 T HN 0.809 nan 8.240 nan 0.000 0.467 162 R N 1.249 121.771 120.500 0.037 0.000 2.096 162 R HA -0.173 4.168 4.340 0.002 0.000 0.240 162 R C 1.153 177.462 176.300 0.014 0.000 1.139 162 R CA 2.335 58.450 56.100 0.026 0.000 0.952 162 R CB -0.715 29.594 30.300 0.015 0.000 0.854 162 R HN 0.727 nan 8.270 nan 0.000 0.436 163 D N 0.487 120.892 120.400 0.009 0.000 2.106 163 D HA -0.184 4.458 4.640 0.002 0.000 0.191 163 D C 1.837 178.129 176.300 -0.013 0.000 0.997 163 D CA 2.032 56.030 54.000 -0.003 0.000 0.834 163 D CB -0.489 40.309 40.800 -0.004 0.000 0.956 163 D HN 0.484 nan 8.370 nan 0.000 0.448 164 A N 0.200 123.023 122.820 0.004 0.000 2.015 164 A HA -0.106 4.216 4.320 0.002 0.000 0.219 164 A C 2.401 180.007 177.584 0.037 0.000 1.163 164 A CA 1.651 53.691 52.037 0.005 0.000 0.646 164 A CB -0.324 18.693 19.000 0.030 0.000 0.806 164 A HN 0.153 nan 8.150 nan 0.000 0.448 165 S N -0.725 115.015 115.700 0.067 0.000 2.377 165 S HA -0.066 4.405 4.470 0.002 0.000 0.223 165 S C 1.198 175.762 174.600 -0.061 0.000 1.030 165 S CA 0.589 58.839 58.200 0.083 0.000 0.970 165 S CB -0.138 63.131 63.200 0.115 0.000 0.830 165 S HN 0.729 nan 8.310 nan 0.000 0.473 166 E N 1.224 121.396 120.200 -0.048 0.000 1.999 166 E HA 0.183 4.534 4.350 0.002 0.000 0.296 166 E C 0.616 177.202 176.600 -0.025 0.000 1.187 166 E CA 0.058 56.438 56.400 -0.033 0.000 1.229 166 E CB 0.005 29.698 29.700 -0.011 0.000 1.131 166 E HN 0.266 nan 8.360 nan 0.000 0.478 167 R N 1.058 121.547 120.500 -0.019 0.000 1.927 167 R HA -0.110 4.231 4.340 0.002 0.000 0.029 167 R C 1.421 177.768 176.300 0.078 0.000 0.821 167 R CA 0.907 56.953 56.100 -0.090 0.000 3.429 167 R CB -0.498 29.614 30.300 -0.314 0.000 0.847 167 R HN 0.244 nan 8.270 nan 0.000 0.568 168 V N 0.613 120.609 119.914 0.137 0.000 2.453 168 V HA -0.009 4.112 4.120 0.002 0.000 0.247 168 V C 2.172 178.347 176.094 0.136 0.000 1.048 168 V CA 1.790 64.227 62.300 0.229 0.000 1.049 168 V CB -0.596 31.350 31.823 0.205 0.000 0.672 168 V HN 0.267 nan 8.190 nan 0.000 0.457 169 I N -0.275 120.301 120.570 0.011 0.000 2.233 169 I HA -0.135 4.036 4.170 0.002 0.000 0.243 169 I C 3.042 179.151 176.117 -0.013 0.000 1.093 169 I CA 1.427 62.657 61.300 -0.116 0.000 1.380 169 I CB -0.472 37.385 38.000 -0.239 0.000 1.067 169 I HN 0.153 nan 8.210 nan 0.000 0.413 170 R N 0.114 120.688 120.500 0.124 0.000 2.094 170 R HA -0.265 4.076 4.340 0.002 0.000 0.239 170 R C 2.442 178.833 176.300 0.153 0.000 1.137 170 R CA 2.262 58.476 56.100 0.191 0.000 0.943 170 R CB -0.827 29.607 30.300 0.224 0.000 0.850 170 R HN 0.354 nan 8.270 nan 0.000 0.433 171 Y N 0.946 121.312 120.300 0.111 0.000 2.207 171 Y HA -0.258 4.293 4.550 0.002 0.000 0.287 171 Y C 2.255 178.198 175.900 0.072 0.000 1.156 171 Y CA 1.525 59.707 58.100 0.137 0.000 1.182 171 Y CB -0.256 38.319 38.460 0.192 0.000 0.979 171 Y HN 0.117 nan 8.280 nan 0.000 0.521 172 A N -0.399 122.457 122.820 0.059 0.000 1.930 172 A HA -0.150 4.171 4.320 0.002 0.000 0.217 172 A C 2.134 179.620 177.584 -0.164 0.000 1.175 172 A CA 1.527 53.519 52.037 -0.076 0.000 0.627 172 A CB -1.370 17.518 19.000 -0.188 0.000 0.815 172 A HN 0.563 nan 8.150 nan 0.000 0.443 173 F N 0.299 120.117 119.950 -0.221 0.000 2.075 173 F HA -0.180 4.348 4.527 0.002 0.000 0.297 173 F C 2.603 178.219 175.800 -0.307 0.000 1.113 173 F CA 1.618 59.372 58.000 -0.410 0.000 1.218 173 F CB -0.179 38.205 39.000 -1.027 0.000 0.984 173 F HN 0.266 nan 8.300 nan 0.000 0.472 174 E N -1.088 119.066 120.200 -0.077 0.000 2.265 174 E HA -0.257 4.095 4.350 0.002 0.000 0.196 174 E C 1.673 178.222 176.600 -0.085 0.000 0.996 174 E CA 1.090 57.482 56.400 -0.014 0.000 0.832 174 E CB -0.314 29.404 29.700 0.030 0.000 0.756 174 E HN 0.555 nan 8.360 nan 0.000 0.491 175 Y N 0.746 120.861 120.300 -0.309 0.000 2.420 175 Y HA 0.037 4.588 4.550 0.002 0.000 0.292 175 Y C 2.204 178.042 175.900 -0.104 0.000 1.119 175 Y CA 0.837 58.770 58.100 -0.279 0.000 1.229 175 Y CB 0.104 38.331 38.460 -0.388 0.000 1.026 175 Y HN -0.024 nan 8.280 nan 0.000 0.554 176 A N 0.627 123.478 122.820 0.052 0.000 1.898 176 A HA -0.099 4.222 4.320 0.002 0.000 0.214 176 A C 2.306 179.891 177.584 0.001 0.000 1.183 176 A CA 1.326 53.390 52.037 0.045 0.000 0.622 176 A CB -0.667 18.380 19.000 0.079 0.000 0.824 176 A HN 0.485 nan 8.150 nan 0.000 0.444 177 R N 0.033 120.545 120.500 0.021 0.000 2.073 177 R HA -0.104 4.237 4.340 0.002 0.000 0.234 177 R C 2.110 178.389 176.300 -0.036 0.000 1.134 177 R CA 1.603 57.717 56.100 0.023 0.000 0.952 177 R CB -0.458 29.888 30.300 0.077 0.000 0.850 177 R HN 0.369 nan 8.270 nan 0.000 0.433 178 A N 1.374 124.135 122.820 -0.099 0.000 2.125 178 A HA -0.057 4.264 4.320 0.002 0.000 0.219 178 A C 1.935 179.399 177.584 -0.199 0.000 1.156 178 A CA 1.368 53.315 52.037 -0.151 0.000 0.671 178 A CB -0.442 18.437 19.000 -0.202 0.000 0.794 178 A HN 0.647 nan 8.150 nan 0.000 0.459 179 I N -5.683 114.749 120.570 -0.229 0.000 4.081 179 I HA 0.515 4.687 4.170 0.002 0.000 0.333 179 I C 0.908 176.978 176.117 -0.077 0.000 1.413 179 I CA 0.211 61.402 61.300 -0.183 0.000 1.110 179 I CB -0.019 37.829 38.000 -0.254 0.000 1.082 179 I HN 0.241 nan 8.210 nan 0.000 0.402 180 G N 2.432 111.201 108.800 -0.052 0.000 2.353 180 G HA2 -0.260 3.701 3.960 0.002 0.000 0.294 180 G HA3 -0.260 3.701 3.960 0.002 0.000 0.294 180 G C -0.248 174.655 174.900 0.005 0.000 1.077 180 G CA -0.187 44.904 45.100 -0.014 0.000 1.098 180 G HN 0.581 nan 8.290 nan 0.000 0.511 181 R N 0.135 120.645 120.500 0.017 0.000 2.534 181 R HA 0.496 4.837 4.340 0.002 0.000 0.301 181 R C -1.450 174.880 176.300 0.050 0.000 0.961 181 R CA -1.974 54.148 56.100 0.037 0.000 0.871 181 R CB 1.929 32.260 30.300 0.051 0.000 1.170 181 R HN 0.108 nan 8.270 nan 0.000 0.446 182 P HA -0.092 nan 4.420 nan 0.000 0.214 182 P C -0.608 176.737 177.300 0.074 0.000 1.162 182 P CA 1.159 64.291 63.100 0.053 0.000 0.874 182 P CB 0.336 32.058 31.700 0.036 0.000 0.784 183 R N 0.089 120.629 120.500 0.067 0.000 2.407 183 R HA 0.509 4.851 4.340 0.002 0.000 0.303 183 R C -0.599 175.746 176.300 0.076 0.000 0.981 183 R CA -0.908 55.238 56.100 0.077 0.000 0.905 183 R CB 1.617 31.949 30.300 0.052 0.000 1.099 183 R HN -0.094 nan 8.270 nan 0.000 0.459 184 V N 2.181 122.140 119.914 0.075 0.000 2.417 184 V HA 0.566 4.688 4.120 0.002 0.000 0.291 184 V C -0.349 175.744 176.094 -0.003 0.000 1.024 184 V CA -0.659 61.627 62.300 -0.024 0.000 0.861 184 V CB 1.036 32.699 31.823 -0.268 0.000 0.985 184 V HN 0.694 nan 8.190 nan 0.000 0.436 185 I N 6.152 126.738 120.570 0.027 0.000 2.312 185 I HA 0.374 4.545 4.170 0.002 0.000 0.290 185 I C -0.142 176.013 176.117 0.063 0.000 1.008 185 I CA -0.781 60.563 61.300 0.073 0.000 1.226 185 I CB 1.786 39.874 38.000 0.147 0.000 1.371 185 I HN 0.422 nan 8.210 nan 0.000 0.468 186 V N 7.758 127.722 119.914 0.083 0.000 2.432 186 V HA 0.172 4.293 4.120 0.002 0.000 0.271 186 V C 0.251 176.483 176.094 0.231 0.000 1.046 186 V CA -0.393 62.003 62.300 0.159 0.000 0.945 186 V CB 1.469 33.378 31.823 0.144 0.000 0.992 186 V HN 0.381 nan 8.190 nan 0.000 0.471 187 V N 6.635 126.673 119.914 0.206 0.000 2.394 187 V HA 0.585 4.706 4.120 0.002 0.000 0.282 187 V C -0.207 175.968 176.094 0.136 0.000 1.031 187 V CA -0.367 62.005 62.300 0.120 0.000 0.881 187 V CB 1.195 33.010 31.823 -0.012 0.000 0.982 187 V HN 1.188 nan 8.190 nan 0.000 0.451 188 H N 2.983 122.000 119.070 -0.088 0.000 2.960 188 H HA 0.768 5.325 4.556 0.002 0.000 0.323 188 H C -1.083 174.125 175.328 -0.201 0.000 1.326 188 H CA -1.137 54.865 56.048 -0.076 0.000 1.124 188 H CB 1.594 31.399 29.762 0.072 0.000 1.853 188 H HN 0.330 nan 8.280 nan 0.000 0.536 189 K N 0.401 120.689 120.400 -0.185 0.000 2.185 189 K HA 0.285 4.606 4.320 0.002 0.000 0.240 189 K C -0.101 176.470 176.600 -0.048 0.000 0.983 189 K CA -0.824 55.333 56.287 -0.216 0.000 0.873 189 K CB 1.853 34.310 32.500 -0.071 0.000 1.118 189 K HN 0.757 nan 8.250 nan 0.000 0.441 190 S N 1.120 116.783 115.700 -0.062 0.000 3.959 190 S HA -0.143 4.328 4.470 0.002 0.000 0.473 190 S C 1.417 176.086 174.600 0.116 0.000 1.041 190 S CA 1.053 59.263 58.200 0.017 0.000 1.364 190 S CB -0.526 62.679 63.200 0.008 0.000 0.851 190 S HN 0.641 nan 8.310 nan 0.000 0.543 191 T N 4.391 119.072 114.554 0.213 0.000 2.803 191 T HA -0.140 4.212 4.350 0.002 0.000 0.269 191 T C 1.470 176.233 174.700 0.105 0.000 1.052 191 T CA 1.676 63.897 62.100 0.201 0.000 1.136 191 T CB -0.210 68.767 68.868 0.181 0.000 0.864 191 T HN 0.652 nan 8.240 nan 0.000 0.467 192 I N 0.119 120.738 120.570 0.081 0.000 3.228 192 I HA 0.206 4.377 4.170 0.002 0.000 0.279 192 I C 2.030 178.175 176.117 0.046 0.000 1.221 192 I CA 0.773 62.105 61.300 0.054 0.000 1.458 192 I CB -0.032 37.994 38.000 0.044 0.000 1.105 192 I HN 0.169 nan 8.210 nan 0.000 0.445 193 Q N 1.309 121.137 119.800 0.048 0.000 2.319 193 Q HA 0.223 4.564 4.340 0.002 0.000 0.202 193 Q C -0.343 175.683 176.000 0.043 0.000 0.896 193 Q CA 0.180 56.006 55.803 0.038 0.000 0.942 193 Q CB 0.533 29.289 28.738 0.030 0.000 1.083 193 Q HN 0.419 nan 8.270 nan 0.000 0.510 194 R N 1.160 121.695 120.500 0.058 0.000 2.575 194 R HA 0.225 4.566 4.340 0.002 0.000 0.292 194 R C 0.880 177.221 176.300 0.068 0.000 1.246 194 R CA -0.210 55.926 56.100 0.061 0.000 0.973 194 R CB -0.004 30.339 30.300 0.072 0.000 1.187 194 R HN 0.039 nan 8.270 nan 0.000 0.478 195 L N -0.721 120.533 121.223 0.052 0.000 2.622 195 L HA 0.209 4.550 4.340 0.002 0.000 0.233 195 L C 1.349 178.253 176.870 0.056 0.000 1.156 195 L CA 1.171 56.041 54.840 0.051 0.000 0.866 195 L CB -0.167 41.914 42.059 0.038 0.000 0.980 195 L HN 0.557 nan 8.230 nan 0.000 0.448 196 A N 0.642 123.496 122.820 0.057 0.000 1.898 196 A HA -0.131 4.191 4.320 0.002 0.000 0.214 196 A C 1.924 179.564 177.584 0.092 0.000 1.183 196 A CA 1.445 53.516 52.037 0.056 0.000 0.622 196 A CB -0.353 18.662 19.000 0.025 0.000 0.824 196 A HN 0.502 nan 8.150 nan 0.000 0.444 197 D N -0.329 120.139 120.400 0.114 0.000 2.234 197 D HA -0.055 4.587 4.640 0.002 0.000 0.205 197 D C 2.008 178.392 176.300 0.140 0.000 0.962 197 D CA 1.168 55.270 54.000 0.170 0.000 0.855 197 D CB -0.286 40.662 40.800 0.246 0.000 0.951 197 D HN 0.459 nan 8.370 nan 0.000 0.500 198 G N 1.608 110.466 108.800 0.097 0.000 2.432 198 G HA2 -0.217 3.745 3.960 0.002 0.000 0.219 198 G HA3 -0.217 3.745 3.960 0.002 0.000 0.219 198 G C 1.693 176.629 174.900 0.061 0.000 1.135 198 G CA 0.246 45.380 45.100 0.056 0.000 0.767 198 G HN 0.271 nan 8.290 nan 0.000 0.550 199 L N -1.287 119.989 121.223 0.089 0.000 2.072 199 L HA 0.178 4.519 4.340 0.002 0.000 0.205 199 L C 2.505 179.443 176.870 0.114 0.000 1.079 199 L CA 1.180 56.071 54.840 0.085 0.000 0.752 199 L CB -0.230 41.880 42.059 0.085 0.000 0.906 199 L HN 0.179 nan 8.230 nan 0.000 0.436 200 F N -0.380 119.569 119.950 -0.002 0.000 2.134 200 F HA -0.182 4.346 4.527 0.002 0.000 0.299 200 F C 2.114 177.901 175.800 -0.021 0.000 1.097 200 F CA 1.801 59.800 58.000 -0.002 0.000 1.264 200 F CB -0.197 38.813 39.000 0.016 0.000 1.001 200 F HN -0.143 nan 8.300 nan 0.000 0.479 201 V N 0.388 120.348 119.914 0.076 0.000 2.453 201 V HA -0.269 3.852 4.120 0.002 0.000 0.247 201 V C 2.090 178.147 176.094 -0.063 0.000 1.048 201 V CA 1.880 64.147 62.300 -0.055 0.000 1.049 201 V CB -0.701 31.025 31.823 -0.162 0.000 0.672 201 V HN 0.314 nan 8.190 nan 0.000 0.457 202 N N 0.225 118.905 118.700 -0.033 0.000 2.120 202 N HA -0.129 4.612 4.740 0.002 0.000 0.188 202 N C 1.759 177.248 175.510 -0.034 0.000 1.024 202 N CA 1.266 54.303 53.050 -0.022 0.000 0.852 202 N CB -0.614 37.870 38.487 -0.004 0.000 1.003 202 N HN 0.310 nan 8.380 nan 0.000 0.424 203 V N 1.392 121.266 119.914 -0.066 0.000 2.392 203 V HA -0.201 3.920 4.120 0.002 0.000 0.249 203 V C 2.275 178.322 176.094 -0.077 0.000 1.059 203 V CA 1.785 64.036 62.300 -0.083 0.000 1.051 203 V CB -0.861 30.880 31.823 -0.137 0.000 0.658 203 V HN 0.322 nan 8.190 nan 0.000 0.455 204 A N -0.579 122.164 122.820 -0.127 0.000 1.930 204 A HA -0.184 4.137 4.320 0.002 0.000 0.217 204 A C 2.266 179.905 177.584 0.091 0.000 1.175 204 A CA 1.595 53.609 52.037 -0.039 0.000 0.627 204 A CB -0.333 18.594 19.000 -0.122 0.000 0.815 204 A HN 0.540 nan 8.150 nan 0.000 0.443 205 K N -0.734 119.688 120.400 0.036 0.000 2.217 205 K HA -0.098 4.223 4.320 0.002 0.000 0.202 205 K C 1.941 178.565 176.600 0.040 0.000 1.051 205 K CA 1.275 57.590 56.287 0.047 0.000 0.952 205 K CB -0.009 32.503 32.500 0.019 0.000 0.736 205 K HN 0.445 nan 8.250 nan 0.000 0.453 206 E N 1.088 121.306 120.200 0.030 0.000 2.106 206 E HA -0.067 4.285 4.350 0.002 0.000 0.192 206 E C 1.522 178.142 176.600 0.034 0.000 0.984 206 E CA 0.872 57.285 56.400 0.022 0.000 0.806 206 E CB 0.093 29.802 29.700 0.015 0.000 0.750 206 E HN 0.184 nan 8.360 nan 0.000 0.458 207 L N -0.331 120.940 121.223 0.079 0.000 2.509 207 L HA 0.070 4.411 4.340 0.002 0.000 0.222 207 L C 2.278 179.136 176.870 -0.021 0.000 1.123 207 L CA 0.395 55.300 54.840 0.108 0.000 0.856 207 L CB -0.202 42.009 42.059 0.254 0.000 0.985 207 L HN 0.104 nan 8.230 nan 0.000 0.456 208 S N 1.182 116.873 115.700 -0.016 0.000 2.400 208 S HA -0.209 4.262 4.470 0.002 0.000 0.232 208 S C 2.030 176.565 174.600 -0.108 0.000 1.025 208 S CA 1.742 59.886 58.200 -0.094 0.000 0.993 208 S CB -0.012 63.215 63.200 0.044 0.000 0.808 208 S HN 0.556 nan 8.310 nan 0.000 0.478 209 K N 0.337 120.696 120.400 -0.067 0.000 2.296 209 K HA 0.052 4.373 4.320 0.002 0.000 0.200 209 K C 1.281 177.803 176.600 -0.131 0.000 1.048 209 K CA 1.085 57.327 56.287 -0.075 0.000 0.966 209 K CB -0.280 32.190 32.500 -0.051 0.000 0.754 209 K HN 0.430 nan 8.250 nan 0.000 0.466 210 E N 0.225 120.319 120.200 -0.178 0.000 2.502 210 E HA -0.031 4.320 4.350 0.002 0.000 0.194 210 E C -0.659 175.514 176.600 -0.711 0.000 1.062 210 E CA 0.295 56.463 56.400 -0.386 0.000 0.867 210 E CB 0.016 29.470 29.700 -0.410 0.000 0.888 210 E HN 0.368 nan 8.360 nan 0.000 0.510 211 Y N -0.581 119.540 120.300 -0.298 0.000 2.592 211 Y HA 0.229 4.780 4.550 0.002 0.000 0.354 211 Y C -2.095 173.678 175.900 -0.212 0.000 1.063 211 Y CA -2.159 55.760 58.100 -0.302 0.000 1.205 211 Y CB 1.183 39.307 38.460 -0.559 0.000 1.106 211 Y HN 0.020 nan 8.280 nan 0.000 0.649 212 P HA -0.105 nan 4.420 nan 0.000 0.222 212 P C 1.077 178.380 177.300 0.004 0.000 1.153 212 P CA 1.338 64.420 63.100 -0.029 0.000 0.798 212 P CB 0.384 32.058 31.700 -0.044 0.000 0.796 213 D N -1.281 119.131 120.400 0.020 0.000 2.350 213 D HA -0.072 4.569 4.640 0.002 0.000 0.216 213 D C 0.337 176.673 176.300 0.060 0.000 0.968 213 D CA 0.742 54.764 54.000 0.037 0.000 0.894 213 D CB -0.218 40.608 40.800 0.042 0.000 0.909 213 D HN 0.108 nan 8.370 nan 0.000 0.520 214 L N 0.967 122.237 121.223 0.077 0.000 2.329 214 L HA 0.323 4.664 4.340 0.002 0.000 0.279 214 L C -0.077 176.862 176.870 0.115 0.000 1.014 214 L CA -0.655 54.257 54.840 0.120 0.000 0.814 214 L CB 1.917 44.096 42.059 0.199 0.000 1.257 214 L HN -0.250 nan 8.230 nan 0.000 0.424 215 T N 3.992 118.619 114.554 0.122 0.000 2.744 215 T HA 0.432 4.783 4.350 0.002 0.000 0.291 215 T C -0.276 174.518 174.700 0.156 0.000 0.957 215 T CA -0.291 61.875 62.100 0.110 0.000 1.002 215 T CB 0.791 69.702 68.868 0.071 0.000 0.919 215 T HN 0.311 nan 8.240 nan 0.000 0.468 216 L N 4.446 125.769 121.223 0.166 0.000 2.257 216 L HA 0.430 4.771 4.340 0.002 0.000 0.290 216 L C -0.132 176.803 176.870 0.108 0.000 1.044 216 L CA 0.002 54.950 54.840 0.180 0.000 0.810 216 L CB 0.256 42.460 42.059 0.242 0.000 1.193 216 L HN 0.580 nan 8.230 nan 0.000 0.425 217 E N 2.642 122.896 120.200 0.090 0.000 2.207 217 E HA 0.563 4.914 4.350 0.002 0.000 0.270 217 E C -0.663 175.991 176.600 0.090 0.000 0.927 217 E CA -0.748 55.699 56.400 0.079 0.000 0.799 217 E CB 1.610 31.351 29.700 0.068 0.000 1.172 217 E HN 0.662 nan 8.360 nan 0.000 0.404 218 T N -0.632 113.982 114.554 0.100 0.000 2.888 218 T HA 0.584 4.935 4.350 0.002 0.000 0.284 218 T C -0.393 174.421 174.700 0.191 0.000 1.017 218 T CA -0.844 61.344 62.100 0.146 0.000 1.022 218 T CB 1.836 70.761 68.868 0.096 0.000 1.013 218 T HN 0.474 nan 8.240 nan 0.000 0.465 219 E N 1.756 122.099 120.200 0.240 0.000 2.321 219 E HA 0.426 4.777 4.350 0.002 0.000 0.278 219 E C -0.861 175.697 176.600 -0.069 0.000 0.902 219 E CA -0.790 55.679 56.400 0.115 0.000 0.758 219 E CB 1.820 31.582 29.700 0.103 0.000 1.213 219 E HN 0.672 nan 8.360 nan 0.000 0.426 220 L N 5.394 126.500 121.223 -0.196 0.000 2.490 220 L HA 0.102 4.443 4.340 0.002 0.000 0.274 220 L C 1.771 178.469 176.870 -0.287 0.000 1.201 220 L CA 0.368 54.973 54.840 -0.392 0.000 0.869 220 L CB 0.444 42.353 42.059 -0.250 0.000 1.123 220 L HN 0.811 nan 8.230 nan 0.000 0.484 221 I N 1.587 121.929 120.570 -0.381 0.000 2.423 221 I HA -0.288 3.883 4.170 0.002 0.000 0.254 221 I C 1.459 177.437 176.117 -0.231 0.000 1.151 221 I CA 1.467 62.566 61.300 -0.335 0.000 1.421 221 I CB 0.149 37.828 38.000 -0.535 0.000 1.079 221 I HN 0.774 nan 8.210 nan 0.000 0.431 222 D N 1.083 121.361 120.400 -0.203 0.000 2.092 222 D HA -0.203 4.438 4.640 0.002 0.000 0.193 222 D C 1.878 178.123 176.300 -0.092 0.000 0.994 222 D CA 1.422 55.344 54.000 -0.130 0.000 0.828 222 D CB -0.428 40.307 40.800 -0.107 0.000 0.963 222 D HN 0.379 nan 8.370 nan 0.000 0.450 223 N N 0.232 118.885 118.700 -0.079 0.000 2.142 223 N HA -0.073 4.668 4.740 0.002 0.000 0.186 223 N C 1.838 177.342 175.510 -0.009 0.000 1.023 223 N CA 0.703 53.735 53.050 -0.030 0.000 0.852 223 N CB -0.454 38.026 38.487 -0.012 0.000 0.998 223 N HN 0.028 nan 8.380 nan 0.000 0.424 224 S N 0.761 116.438 115.700 -0.039 0.000 2.365 224 S HA -0.136 4.335 4.470 0.002 0.000 0.225 224 S C 2.194 176.727 174.600 -0.112 0.000 1.039 224 S CA 1.554 59.717 58.200 -0.061 0.000 1.033 224 S CB -0.480 62.639 63.200 -0.135 0.000 0.887 224 S HN 0.409 nan 8.310 nan 0.000 0.447 225 V N 0.517 120.363 119.914 -0.114 0.000 2.871 225 V HA 0.105 4.226 4.120 0.002 0.000 0.256 225 V C 1.729 177.785 176.094 -0.063 0.000 1.082 225 V CA 1.032 63.265 62.300 -0.111 0.000 1.105 225 V CB -0.554 31.203 31.823 -0.110 0.000 0.713 225 V HN 0.474 nan 8.190 nan 0.000 0.473 226 L N -0.167 121.035 121.223 -0.034 0.000 2.027 226 L HA -0.111 4.230 4.340 0.002 0.000 0.206 226 L C 2.785 179.672 176.870 0.029 0.000 1.074 226 L CA 2.210 57.048 54.840 -0.004 0.000 0.745 226 L CB -0.341 41.718 42.059 -0.001 0.000 0.898 226 L HN 0.373 nan 8.230 nan 0.000 0.433 227 K N -0.808 119.629 120.400 0.063 0.000 1.984 227 K HA -0.128 4.193 4.320 0.002 0.000 0.209 227 K C 1.909 178.607 176.600 0.164 0.000 1.046 227 K CA 1.370 57.742 56.287 0.143 0.000 0.934 227 K CB -0.247 32.409 32.500 0.260 0.000 0.717 227 K HN 0.159 nan 8.250 nan 0.000 0.438 228 V N 1.423 121.395 119.914 0.097 0.000 2.392 228 V HA -0.224 3.897 4.120 0.002 0.000 0.249 228 V C 2.287 178.365 176.094 -0.027 0.000 1.059 228 V CA 1.549 63.841 62.300 -0.014 0.000 1.051 228 V CB -0.410 31.241 31.823 -0.287 0.000 0.658 228 V HN 0.103 nan 8.190 nan 0.000 0.455 229 V N 0.740 120.631 119.914 -0.039 0.000 2.488 229 V HA -0.186 3.935 4.120 0.002 0.000 0.246 229 V C 2.744 178.898 176.094 0.101 0.000 1.046 229 V CA 2.246 64.526 62.300 -0.034 0.000 1.053 229 V CB -0.880 30.922 31.823 -0.035 0.000 0.679 229 V HN 0.824 nan 8.190 nan 0.000 0.458 230 T N -1.501 113.108 114.554 0.092 0.000 2.821 230 T HA -0.098 4.253 4.350 0.002 0.000 0.267 230 T C 0.992 175.763 174.700 0.120 0.000 1.046 230 T CA 1.494 63.657 62.100 0.106 0.000 1.139 230 T CB -0.192 68.719 68.868 0.070 0.000 0.871 230 T HN 0.419 nan 8.240 nan 0.000 0.454 231 N N 1.148 119.919 118.700 0.118 0.000 2.751 231 N HA 0.344 5.086 4.740 0.002 0.000 0.238 231 N C -2.774 172.820 175.510 0.140 0.000 1.351 231 N CA -1.884 51.236 53.050 0.118 0.000 0.751 231 N CB 1.535 40.072 38.487 0.083 0.000 1.342 231 N HN -0.134 nan 8.380 nan 0.000 0.540 232 P HA -0.163 nan 4.420 nan 0.000 0.217 232 P C 1.261 178.652 177.300 0.151 0.000 1.148 232 P CA 1.345 64.517 63.100 0.119 0.000 0.828 232 P CB 0.220 31.959 31.700 0.065 0.000 0.783 233 S N -0.219 115.549 115.700 0.113 0.000 2.399 233 S HA -0.138 4.334 4.470 0.002 0.000 0.231 233 S C 2.038 176.679 174.600 0.069 0.000 1.022 233 S CA 1.089 59.340 58.200 0.085 0.000 0.983 233 S CB -1.479 61.757 63.200 0.060 0.000 0.803 233 S HN 0.146 nan 8.310 nan 0.000 0.480 234 A N -0.221 122.631 122.820 0.054 0.000 2.234 234 A HA 0.090 4.411 4.320 0.002 0.000 0.216 234 A C 1.269 178.718 177.584 -0.224 0.000 1.167 234 A CA 0.838 52.824 52.037 -0.084 0.000 0.698 234 A CB -0.760 18.159 19.000 -0.136 0.000 0.779 234 A HN 0.715 nan 8.150 nan 0.000 0.475 235 Y N -1.330 118.978 120.300 0.013 0.000 2.588 235 Y HA 0.078 4.629 4.550 0.002 0.000 0.247 235 Y C 2.250 178.161 175.900 0.019 0.000 1.157 235 Y CA 0.516 58.623 58.100 0.013 0.000 1.215 235 Y CB 0.241 38.703 38.460 0.004 0.000 1.245 235 Y HN 0.364 nan 8.280 nan 0.000 0.534 236 T N -2.910 111.718 114.554 0.124 0.000 3.160 236 T HA -0.097 4.254 4.350 0.002 0.000 0.257 236 T C 0.864 175.606 174.700 0.070 0.000 1.147 236 T CA 0.965 63.122 62.100 0.095 0.000 1.064 236 T CB -0.195 68.717 68.868 0.074 0.000 0.949 236 T HN 0.378 nan 8.240 nan 0.000 0.526 237 D N 0.673 121.105 120.400 0.053 0.000 2.463 237 D HA 0.453 5.094 4.640 0.002 0.000 0.224 237 D C 0.232 176.563 176.300 0.053 0.000 1.174 237 D CA -0.454 53.570 54.000 0.040 0.000 0.829 237 D CB 0.176 40.985 40.800 0.014 0.000 0.993 237 D HN 0.532 nan 8.370 nan 0.000 0.497 238 A N -0.164 122.708 122.820 0.087 0.000 2.498 238 A HA 0.605 4.926 4.320 0.002 0.000 0.298 238 A C -1.238 176.416 177.584 0.117 0.000 1.075 238 A CA -0.729 51.370 52.037 0.104 0.000 0.714 238 A CB 2.319 21.399 19.000 0.134 0.000 1.299 238 A HN 0.025 nan 8.150 nan 0.000 0.407 239 V N 1.887 121.857 119.914 0.093 0.000 2.384 239 V HA 0.462 4.583 4.120 0.002 0.000 0.287 239 V C 0.040 176.158 176.094 0.039 0.000 1.020 239 V CA -0.338 62.008 62.300 0.078 0.000 0.850 239 V CB 1.592 33.467 31.823 0.086 0.000 0.987 239 V HN 0.897 nan 8.190 nan 0.000 0.436 240 S N 4.319 120.038 115.700 0.033 0.000 2.525 240 S HA 0.710 5.181 4.470 0.002 0.000 0.278 240 S C -0.240 174.361 174.600 0.001 0.000 1.234 240 S CA -0.622 57.588 58.200 0.017 0.000 1.058 240 S CB 1.625 64.820 63.200 -0.007 0.000 0.983 240 S HN 0.624 nan 8.310 nan 0.000 0.495 241 V N 0.030 119.959 119.914 0.026 0.000 2.769 241 V HA 0.907 5.028 4.120 0.002 0.000 0.312 241 V C 0.001 176.198 176.094 0.171 0.000 1.061 241 V CA -1.154 61.194 62.300 0.081 0.000 0.931 241 V CB 0.596 32.475 31.823 0.093 0.000 1.010 241 V HN 1.152 nan 8.190 nan 0.000 0.433 242 C N 1.131 120.508 119.300 0.129 0.000 3.241 242 C HA 0.888 5.349 4.460 0.002 0.000 0.312 242 C C -3.037 171.789 174.990 -0.272 0.000 1.350 242 C CA -1.863 57.155 59.018 -0.000 0.000 1.415 242 C CB 1.535 29.303 27.740 0.047 0.000 1.770 242 C HN 0.713 nan 8.230 nan 0.000 0.466 243 P HA 0.182 nan 4.420 nan 0.000 0.272 243 P C 0.956 177.986 177.300 -0.451 0.000 1.230 243 P CA 0.019 62.670 63.100 -0.748 0.000 0.788 243 P CB 0.498 31.706 31.700 -0.820 0.000 0.949 244 N N 1.020 119.483 118.700 -0.396 0.000 2.132 244 N HA -0.218 4.524 4.740 0.002 0.000 0.191 244 N C 1.540 176.768 175.510 -0.470 0.000 1.015 244 N CA 1.237 54.029 53.050 -0.430 0.000 0.864 244 N CB -0.267 37.930 38.487 -0.484 0.000 1.006 244 N HN 0.192 nan 8.380 nan 0.000 0.430 245 L N 0.625 121.511 121.223 -0.562 0.000 2.010 245 L HA -0.235 4.106 4.340 0.002 0.000 0.219 245 L C 1.480 178.034 176.870 -0.527 0.000 1.077 245 L CA 1.909 56.367 54.840 -0.637 0.000 0.773 245 L CB -0.709 40.771 42.059 -0.965 0.000 0.892 245 L HN 0.324 nan 8.230 nan 0.000 0.436 246 Y N -1.718 118.484 120.300 -0.163 0.000 2.457 246 Y HA 0.329 4.880 4.550 0.002 0.000 0.263 246 Y C 2.182 178.005 175.900 -0.128 0.000 1.164 246 Y CA 0.095 58.116 58.100 -0.131 0.000 1.274 246 Y CB -1.252 37.129 38.460 -0.131 0.000 1.097 246 Y HN 0.094 nan 8.280 nan 0.000 0.523 247 G N 0.763 109.521 108.800 -0.071 0.000 2.514 247 G HA2 -0.302 3.659 3.960 0.002 0.000 0.217 247 G HA3 -0.302 3.659 3.960 0.002 0.000 0.217 247 G C 1.426 176.294 174.900 -0.054 0.000 1.198 247 G CA 1.506 46.558 45.100 -0.079 0.000 0.780 247 G HN 0.244 nan 8.290 nan 0.000 0.565 248 D N 0.598 120.968 120.400 -0.050 0.000 2.126 248 D HA -0.137 4.504 4.640 0.002 0.000 0.190 248 D C 2.600 178.892 176.300 -0.014 0.000 1.001 248 D CA 1.023 55.016 54.000 -0.012 0.000 0.841 248 D CB -0.282 40.529 40.800 0.018 0.000 0.949 248 D HN 0.386 nan 8.370 nan 0.000 0.446 249 I N 0.512 121.078 120.570 -0.007 0.000 2.113 249 I HA -0.261 3.910 4.170 0.002 0.000 0.238 249 I C 2.615 178.716 176.117 -0.027 0.000 1.070 249 I CA 0.740 62.035 61.300 -0.008 0.000 1.332 249 I CB -0.260 37.747 38.000 0.012 0.000 1.044 249 I HN 0.009 nan 8.210 nan 0.000 0.402 250 L N 0.457 121.663 121.223 -0.028 0.000 2.017 250 L HA -0.217 4.124 4.340 0.002 0.000 0.208 250 L C 2.873 179.702 176.870 -0.069 0.000 1.073 250 L CA 1.906 56.710 54.840 -0.060 0.000 0.745 250 L CB -0.817 41.204 42.059 -0.063 0.000 0.894 250 L HN 0.415 nan 8.230 nan 0.000 0.432 251 S N -0.956 114.710 115.700 -0.056 0.000 2.382 251 S HA -0.203 4.268 4.470 0.002 0.000 0.228 251 S C 1.468 176.038 174.600 -0.049 0.000 1.027 251 S CA 1.501 59.667 58.200 -0.056 0.000 0.991 251 S CB -0.445 62.722 63.200 -0.054 0.000 0.823 251 S HN 0.353 nan 8.310 nan 0.000 0.469 252 D N 1.248 121.623 120.400 -0.041 0.000 2.224 252 D HA 0.100 4.741 4.640 0.002 0.000 0.205 252 D C 1.785 178.057 176.300 -0.048 0.000 0.965 252 D CA 0.550 54.529 54.000 -0.035 0.000 0.852 252 D CB -0.244 40.541 40.800 -0.024 0.000 0.947 252 D HN 0.410 nan 8.370 nan 0.000 0.494 253 L N 0.289 121.474 121.223 -0.064 0.000 2.072 253 L HA -0.111 4.230 4.340 0.002 0.000 0.205 253 L C 1.609 178.408 176.870 -0.118 0.000 1.079 253 L CA 1.087 55.873 54.840 -0.090 0.000 0.752 253 L CB -0.088 41.913 42.059 -0.098 0.000 0.906 253 L HN -0.069 nan 8.230 nan 0.000 0.436 254 N N -0.246 118.390 118.700 -0.107 0.000 2.120 254 N HA -0.166 4.575 4.740 0.002 0.000 0.188 254 N C 1.902 177.363 175.510 -0.082 0.000 1.024 254 N CA 1.683 54.667 53.050 -0.109 0.000 0.852 254 N CB -0.344 38.089 38.487 -0.090 0.000 1.003 254 N HN 0.286 nan 8.380 nan 0.000 0.424 255 S N -0.381 115.287 115.700 -0.054 0.000 2.428 255 S HA 0.012 4.484 4.470 0.002 0.000 0.230 255 S C 1.941 176.526 174.600 -0.026 0.000 1.014 255 S CA 0.895 59.081 58.200 -0.025 0.000 0.957 255 S CB -0.351 62.844 63.200 -0.008 0.000 0.784 255 S HN 0.537 nan 8.310 nan 0.000 0.499 256 G N 1.403 110.172 108.800 -0.053 0.000 2.421 256 G HA2 -0.036 3.925 3.960 0.002 0.000 0.217 256 G HA3 -0.036 3.925 3.960 0.002 0.000 0.217 256 G C 1.289 176.133 174.900 -0.093 0.000 1.143 256 G CA 0.257 45.328 45.100 -0.049 0.000 0.784 256 G HN 0.408 nan 8.290 nan 0.000 0.541 257 L N 1.349 122.450 121.223 -0.203 0.000 2.027 257 L HA -0.074 4.267 4.340 0.002 0.000 0.206 257 L C 3.309 180.128 176.870 -0.086 0.000 1.074 257 L CA 1.617 56.243 54.840 -0.357 0.000 0.745 257 L CB -0.413 41.404 42.059 -0.404 0.000 0.898 257 L HN 0.432 nan 8.230 nan 0.000 0.433 258 S N -0.766 114.913 115.700 -0.036 0.000 2.414 258 S HA 0.026 4.497 4.470 0.002 0.000 0.227 258 S C 1.585 176.218 174.600 0.054 0.000 1.022 258 S CA 0.738 58.954 58.200 0.027 0.000 0.958 258 S CB 0.242 63.459 63.200 0.028 0.000 0.797 258 S HN 0.359 nan 8.310 nan 0.000 0.493 259 A N -0.542 122.310 122.820 0.052 0.000 2.150 259 A HA 0.659 4.980 4.320 0.002 0.000 0.191 259 A C 1.544 179.169 177.584 0.068 0.000 1.591 259 A CA 0.537 52.620 52.037 0.076 0.000 1.142 259 A CB -0.275 18.786 19.000 0.102 0.000 1.326 259 A HN 1.546 nan 8.150 nan 0.000 0.470 260 G N -0.402 108.430 108.800 0.054 0.000 2.157 260 G HA2 0.056 4.017 3.960 0.002 0.000 0.248 260 G HA3 0.056 4.017 3.960 0.002 0.000 0.248 260 G C 0.306 175.232 174.900 0.044 0.000 0.979 260 G CA 0.935 46.067 45.100 0.053 0.000 0.650 260 G HN 2.252 nan 8.290 nan 0.000 0.529 261 S N -2.114 113.613 115.700 0.044 0.000 2.656 261 S HA 0.597 5.069 4.470 0.002 0.000 0.265 261 S C 0.169 174.795 174.600 0.043 0.000 1.132 261 S CA -0.306 57.917 58.200 0.039 0.000 0.819 261 S CB 0.327 63.552 63.200 0.041 0.000 1.119 261 S HN 0.605 nan 8.310 nan 0.000 0.476 262 L N 1.441 122.692 121.223 0.047 0.000 2.599 262 L HA 0.286 4.627 4.340 0.002 0.000 0.230 262 L C 2.341 179.274 176.870 0.105 0.000 1.141 262 L CA 1.528 56.404 54.840 0.061 0.000 0.877 262 L CB -1.979 40.113 42.059 0.056 0.000 1.009 262 L HN 1.029 nan 8.230 nan 0.000 0.447 263 G N 0.137 108.987 108.800 0.083 0.000 2.448 263 G HA2 -0.153 3.808 3.960 0.002 0.000 0.219 263 G HA3 -0.153 3.808 3.960 0.002 0.000 0.219 263 G C 1.322 176.277 174.900 0.091 0.000 1.127 263 G CA 0.316 45.453 45.100 0.061 0.000 0.766 263 G HN 0.435 nan 8.290 nan 0.000 0.552 264 L N 0.877 122.156 121.223 0.095 0.000 3.066 264 L HA 0.267 4.609 4.340 0.002 0.000 0.265 264 L C -0.177 176.747 176.870 0.091 0.000 1.232 264 L CA -0.236 54.659 54.840 0.091 0.000 1.031 264 L CB 0.644 42.763 42.059 0.100 0.000 1.379 264 L HN -0.104 nan 8.230 nan 0.000 0.563 265 T N 2.345 116.953 114.554 0.089 0.000 2.749 265 T HA 0.413 4.764 4.350 0.002 0.000 0.287 265 T C -2.495 172.222 174.700 0.028 0.000 0.970 265 T CA -1.291 60.841 62.100 0.053 0.000 0.980 265 T CB 1.743 70.630 68.868 0.032 0.000 0.924 265 T HN -0.095 nan 8.240 nan 0.000 0.456 266 P HA 0.524 nan 4.420 nan 0.000 0.284 266 P C -0.961 176.338 177.300 -0.003 0.000 1.258 266 P CA -0.682 62.432 63.100 0.024 0.000 0.824 266 P CB 1.099 32.837 31.700 0.065 0.000 1.038 267 S N 0.112 115.797 115.700 -0.025 0.000 2.556 267 S HA 0.836 5.307 4.470 0.002 0.000 0.271 267 S C -1.555 172.965 174.600 -0.134 0.000 1.135 267 S CA -0.866 57.285 58.200 -0.081 0.000 0.858 267 S CB 1.467 64.600 63.200 -0.112 0.000 1.114 267 S HN 0.559 nan 8.310 nan 0.000 0.468 268 A N 2.329 124.999 122.820 -0.249 0.000 2.356 268 A HA 0.736 5.058 4.320 0.002 0.000 0.310 268 A C -0.809 176.426 177.584 -0.581 0.000 1.075 268 A CA -0.873 50.838 52.037 -0.545 0.000 0.746 268 A CB 0.926 19.651 19.000 -0.458 0.000 1.221 268 A HN 0.802 nan 8.150 nan 0.000 0.443 269 N N 2.285 120.569 118.700 -0.695 0.000 2.558 269 N HA 0.356 5.097 4.740 0.002 0.000 0.242 269 N C -1.351 173.768 175.510 -0.651 0.000 0.979 269 N CA -0.175 52.543 53.050 -0.554 0.000 0.931 269 N CB 1.345 39.609 38.487 -0.372 0.000 1.122 269 N HN 0.473 nan 8.380 nan 0.000 0.508 270 I N 1.493 121.606 120.570 -0.760 0.000 2.331 270 I HA 0.332 4.504 4.170 0.002 0.000 0.292 270 I C 1.146 176.726 176.117 -0.895 0.000 0.998 270 I CA -0.272 60.534 61.300 -0.822 0.000 1.267 270 I CB 1.327 38.718 38.000 -1.014 0.000 1.386 270 I HN 0.360 nan 8.210 nan 0.000 0.476 271 G N 3.484 112.013 108.800 -0.452 0.000 2.735 271 G HA2 0.254 4.215 3.960 0.002 0.000 0.301 271 G HA3 0.254 4.215 3.960 0.002 0.000 0.301 271 G C 0.719 175.687 174.900 0.114 0.000 1.279 271 G CA -0.263 44.741 45.100 -0.160 0.000 1.019 271 G HN 0.602 nan 8.290 nan 0.000 0.497 272 H N -0.357 118.933 119.070 0.366 0.000 2.387 272 H HA -0.116 4.441 4.556 0.002 0.000 0.299 272 H C 2.000 177.469 175.328 0.235 0.000 1.099 272 H CA 2.021 58.261 56.048 0.321 0.000 1.315 272 H CB 0.439 30.333 29.762 0.220 0.000 1.380 272 H HN 0.652 nan 8.280 nan 0.000 0.513 273 K N -0.455 120.133 120.400 0.314 0.000 2.494 273 K HA 0.165 4.486 4.320 0.002 0.000 0.201 273 K C 0.583 177.325 176.600 0.237 0.000 1.338 273 K CA -0.155 56.283 56.287 0.253 0.000 0.935 273 K CB 0.386 33.010 32.500 0.206 0.000 1.514 273 K HN -0.140 nan 8.250 nan 0.000 0.490 274 I N 2.285 122.965 120.570 0.183 0.000 2.823 274 I HA 0.114 4.285 4.170 0.002 0.000 0.290 274 I C -0.366 175.774 176.117 0.038 0.000 1.091 274 I CA 0.069 61.432 61.300 0.106 0.000 1.365 274 I CB 1.544 39.551 38.000 0.011 0.000 1.427 274 I HN 0.142 nan 8.210 nan 0.000 0.583 275 S N 4.598 120.297 115.700 -0.001 0.000 2.603 275 S HA 0.612 5.083 4.470 0.002 0.000 0.274 275 S C -0.727 173.764 174.600 -0.181 0.000 1.168 275 S CA -0.546 57.540 58.200 -0.191 0.000 0.963 275 S CB 1.049 64.088 63.200 -0.268 0.000 1.078 275 S HN 0.319 nan 8.310 nan 0.000 0.477 276 I N 3.071 123.402 120.570 -0.399 0.000 2.441 276 I HA 0.555 4.726 4.170 0.002 0.000 0.295 276 I C -1.236 174.596 176.117 -0.474 0.000 0.994 276 I CA -0.643 60.501 61.300 -0.260 0.000 1.144 276 I CB 1.402 39.270 38.000 -0.219 0.000 1.314 276 I HN 0.500 nan 8.210 nan 0.000 0.445 277 F N 3.778 123.611 119.950 -0.195 0.000 2.520 277 F HA 0.507 5.035 4.527 0.002 0.000 0.322 277 F C -0.053 175.632 175.800 -0.191 0.000 1.103 277 F CA -0.537 57.357 58.000 -0.178 0.000 0.926 277 F CB 1.900 40.809 39.000 -0.153 0.000 1.154 277 F HN 0.460 nan 8.300 nan 0.000 0.453 278 E N 1.360 121.539 120.200 -0.035 0.000 2.390 278 E HA 0.776 5.127 4.350 0.002 0.000 0.280 278 E C -1.700 174.826 176.600 -0.123 0.000 0.992 278 E CA -1.452 54.884 56.400 -0.107 0.000 0.790 278 E CB 1.752 31.369 29.700 -0.139 0.000 1.248 278 E HN 0.611 nan 8.360 nan 0.000 0.447 279 A N 0.798 123.503 122.820 -0.192 0.000 2.332 279 A HA 0.461 4.782 4.320 0.002 0.000 0.258 279 A C 0.876 178.254 177.584 -0.344 0.000 1.087 279 A CA -0.065 51.800 52.037 -0.287 0.000 0.802 279 A CB 0.736 19.437 19.000 -0.498 0.000 1.042 279 A HN 1.008 nan 8.150 nan 0.000 0.489 280 V N -1.086 118.653 119.914 -0.292 0.000 3.528 280 V HA 0.210 4.331 4.120 0.002 0.000 0.294 280 V C 0.641 176.646 176.094 -0.149 0.000 1.404 280 V CA 0.726 62.913 62.300 -0.188 0.000 1.065 280 V CB -2.040 29.726 31.823 -0.094 0.000 0.904 280 V HN 0.972 nan 8.190 nan 0.000 0.435 281 H N 0.623 119.677 119.070 -0.027 0.000 2.639 281 H HA 0.719 5.277 4.556 0.002 0.000 0.373 281 H C 0.816 176.128 175.328 -0.027 0.000 1.372 281 H CA 0.075 56.108 56.048 -0.025 0.000 1.448 281 H CB -0.109 29.638 29.762 -0.025 0.000 1.544 281 H HN 0.271 nan 8.280 nan 0.000 0.615 282 G N -0.966 107.959 108.800 0.208 0.000 2.543 282 G HA2 0.258 4.220 3.960 0.002 0.000 0.290 282 G HA3 0.258 4.220 3.960 0.002 0.000 0.290 282 G C 0.494 175.481 174.900 0.145 0.000 1.310 282 G CA -0.341 44.826 45.100 0.112 0.000 1.025 282 G HN 0.649 nan 8.290 nan 0.000 0.502 283 S N 0.044 115.784 115.700 0.066 0.000 2.406 283 S HA 0.187 4.658 4.470 0.002 0.000 0.228 283 S C 1.681 176.300 174.600 0.031 0.000 1.020 283 S CA 0.967 59.197 58.200 0.049 0.000 0.965 283 S CB -0.338 62.876 63.200 0.023 0.000 0.798 283 S HN 1.971 nan 8.310 nan 0.000 0.488 284 A N 1.850 124.681 122.820 0.019 0.000 2.203 284 A HA -0.117 4.205 4.320 0.002 0.000 0.279 284 A C -1.188 176.390 177.584 -0.010 0.000 1.396 284 A CA 0.536 52.571 52.037 -0.005 0.000 0.747 284 A CB -1.553 17.430 19.000 -0.028 0.000 1.151 284 A HN 0.403 nan 8.150 nan 0.000 0.345 285 P HA -0.062 nan 4.420 nan 0.000 0.221 285 P C 0.691 177.984 177.300 -0.011 0.000 1.150 285 P CA 1.552 64.648 63.100 -0.007 0.000 0.800 285 P CB -0.109 31.589 31.700 -0.004 0.000 0.787 286 D N -1.464 118.929 120.400 -0.012 0.000 2.378 286 D HA -0.059 4.582 4.640 0.002 0.000 0.227 286 D C 1.124 177.414 176.300 -0.018 0.000 1.012 286 D CA 0.382 54.374 54.000 -0.013 0.000 0.905 286 D CB -0.585 40.208 40.800 -0.012 0.000 0.895 286 D HN 0.137 nan 8.370 nan 0.000 0.532 287 I N -0.242 120.314 120.570 -0.023 0.000 4.050 287 I HA 0.361 4.532 4.170 0.002 0.000 0.327 287 I C -0.036 176.063 176.117 -0.030 0.000 1.473 287 I CA -0.875 60.407 61.300 -0.030 0.000 1.124 287 I CB -0.098 37.877 38.000 -0.041 0.000 1.129 287 I HN 0.002 nan 8.210 nan 0.000 0.428 288 A N -0.249 122.557 122.820 -0.024 0.000 2.371 288 A HA 0.574 4.895 4.320 0.002 0.000 0.257 288 A C 1.616 179.188 177.584 -0.020 0.000 1.089 288 A CA 0.430 52.454 52.037 -0.022 0.000 0.794 288 A CB -0.215 18.776 19.000 -0.016 0.000 1.029 288 A HN 0.985 nan 8.150 nan 0.000 0.488 289 G N 0.460 109.248 108.800 -0.020 0.000 2.507 289 G HA2 -0.367 3.595 3.960 0.002 0.000 0.240 289 G HA3 -0.367 3.595 3.960 0.002 0.000 0.240 289 G C 0.866 175.756 174.900 -0.017 0.000 1.119 289 G CA 0.871 45.960 45.100 -0.017 0.000 0.664 289 G HN 0.839 nan 8.290 nan 0.000 0.516 290 Q N 0.364 120.152 119.800 -0.019 0.000 2.515 290 Q HA 0.250 4.591 4.340 0.002 0.000 0.212 290 Q C 1.013 177.002 176.000 -0.019 0.000 0.970 290 Q CA 0.691 56.483 55.803 -0.018 0.000 0.941 290 Q CB 0.015 28.742 28.738 -0.018 0.000 0.998 290 Q HN 0.655 nan 8.270 nan 0.000 0.518 291 D N -0.057 120.330 120.400 -0.023 0.000 2.870 291 D HA -0.177 4.465 4.640 0.002 0.000 0.228 291 D C 0.078 176.360 176.300 -0.030 0.000 1.147 291 D CA 0.967 54.953 54.000 -0.022 0.000 0.757 291 D CB -0.392 40.401 40.800 -0.011 0.000 1.091 291 D HN 0.283 nan 8.370 nan 0.000 0.429 292 K N -0.790 119.584 120.400 -0.043 0.000 2.358 292 K HA 0.406 4.727 4.320 0.002 0.000 0.197 292 K C 0.909 177.453 176.600 -0.093 0.000 1.025 292 K CA 0.297 56.550 56.287 -0.057 0.000 1.104 292 K CB 0.777 33.248 32.500 -0.049 0.000 0.855 292 K HN 0.258 nan 8.250 nan 0.000 0.531 293 A N 2.204 124.964 122.820 -0.099 0.000 2.507 293 A HA 0.014 4.335 4.320 0.002 0.000 0.235 293 A C 0.013 177.475 177.584 -0.204 0.000 1.070 293 A CA 0.071 52.024 52.037 -0.140 0.000 0.768 293 A CB 0.058 18.993 19.000 -0.109 0.000 1.011 293 A HN 0.198 nan 8.150 nan 0.000 0.502 294 N N 1.012 119.555 118.700 -0.261 0.000 2.518 294 N HA 0.418 5.159 4.740 0.002 0.000 0.254 294 N C -2.440 172.901 175.510 -0.281 0.000 0.979 294 N CA -2.191 50.650 53.050 -0.349 0.000 0.930 294 N CB 1.524 39.808 38.487 -0.338 0.000 1.152 294 N HN 0.171 nan 8.380 nan 0.000 0.505 295 P HA 0.106 nan 4.420 nan 0.000 0.245 295 P C 0.806 178.078 177.300 -0.046 0.000 1.212 295 P CA 0.389 63.428 63.100 -0.103 0.000 0.774 295 P CB 0.352 32.019 31.700 -0.056 0.000 0.999 296 T N -0.225 114.257 114.554 -0.120 0.000 2.720 296 T HA -0.189 4.162 4.350 0.002 0.000 0.268 296 T C 1.895 176.632 174.700 0.063 0.000 1.037 296 T CA 1.796 63.899 62.100 0.005 0.000 1.144 296 T CB -0.752 68.105 68.868 -0.018 0.000 0.864 296 T HN 0.108 nan 8.240 nan 0.000 0.444 297 A N 1.555 124.420 122.820 0.076 0.000 1.851 297 A HA -0.052 4.269 4.320 0.002 0.000 0.216 297 A C 2.259 179.887 177.584 0.073 0.000 1.195 297 A CA 1.477 53.583 52.037 0.115 0.000 0.622 297 A CB -1.035 18.117 19.000 0.254 0.000 0.831 297 A HN 0.378 nan 8.150 nan 0.000 0.444 298 L N -0.903 120.366 121.223 0.076 0.000 2.079 298 L HA -0.131 4.210 4.340 0.002 0.000 0.210 298 L C 2.223 179.100 176.870 0.012 0.000 1.081 298 L CA 1.537 56.383 54.840 0.011 0.000 0.752 298 L CB -0.793 41.270 42.059 0.006 0.000 0.896 298 L HN 0.286 nan 8.230 nan 0.000 0.433 299 L N -0.867 120.389 121.223 0.055 0.000 2.013 299 L HA -0.239 4.102 4.340 0.002 0.000 0.212 299 L C 2.473 179.410 176.870 0.111 0.000 1.073 299 L CA 1.829 56.728 54.840 0.099 0.000 0.753 299 L CB -1.055 41.093 42.059 0.148 0.000 0.890 299 L HN 0.258 nan 8.230 nan 0.000 0.432 300 L N -1.622 119.661 121.223 0.100 0.000 2.275 300 L HA -0.153 4.188 4.340 0.002 0.000 0.215 300 L C 2.324 179.251 176.870 0.094 0.000 1.119 300 L CA 0.666 55.567 54.840 0.103 0.000 0.790 300 L CB -0.381 41.737 42.059 0.098 0.000 0.919 300 L HN 0.205 nan 8.230 nan 0.000 0.443 301 S N -0.848 114.895 115.700 0.072 0.000 2.406 301 S HA -0.119 4.353 4.470 0.002 0.000 0.228 301 S C 2.168 176.784 174.600 0.027 0.000 1.020 301 S CA 1.207 59.459 58.200 0.087 0.000 0.965 301 S CB -0.027 63.208 63.200 0.058 0.000 0.798 301 S HN 0.402 nan 8.310 nan 0.000 0.488 302 S N 1.757 117.466 115.700 0.015 0.000 2.356 302 S HA -0.081 4.390 4.470 0.002 0.000 0.223 302 S C 2.087 176.750 174.600 0.104 0.000 1.032 302 S CA 1.212 59.439 58.200 0.045 0.000 1.005 302 S CB -0.604 62.681 63.200 0.141 0.000 0.867 302 S HN 0.365 nan 8.310 nan 0.000 0.449 303 V N 2.664 122.653 119.914 0.125 0.000 2.282 303 V HA -0.265 3.856 4.120 0.002 0.000 0.249 303 V C 2.339 178.454 176.094 0.035 0.000 1.057 303 V CA 2.000 64.357 62.300 0.095 0.000 1.032 303 V CB -0.846 31.038 31.823 0.102 0.000 0.645 303 V HN 0.474 nan 8.190 nan 0.000 0.447 304 M N -1.226 118.402 119.600 0.048 0.000 2.149 304 M HA -0.249 4.233 4.480 0.002 0.000 0.261 304 M C 2.290 178.491 176.300 -0.166 0.000 1.064 304 M CA 2.127 57.486 55.300 0.097 0.000 1.102 304 M CB -0.437 32.340 32.600 0.295 0.000 1.369 304 M HN 0.378 nan 8.290 nan 0.000 0.408 305 M N 0.335 119.559 119.600 -0.628 0.000 2.077 305 M HA -0.202 4.279 4.480 0.002 0.000 0.261 305 M C 1.921 177.945 176.300 -0.460 0.000 1.070 305 M CA 1.557 56.157 55.300 -1.166 0.000 1.125 305 M CB -0.005 32.000 32.600 -0.993 0.000 1.339 305 M HN 0.162 nan 8.290 nan 0.000 0.409 306 L N 1.446 122.546 121.223 -0.205 0.000 1.971 306 L HA -0.287 4.054 4.340 0.002 0.000 0.215 306 L C 2.176 178.985 176.870 -0.101 0.000 1.072 306 L CA 1.891 56.660 54.840 -0.118 0.000 0.758 306 L CB -1.839 40.203 42.059 -0.029 0.000 0.889 306 L HN 0.396 nan 8.230 nan 0.000 0.433 307 N N -1.320 117.359 118.700 -0.035 0.000 2.258 307 N HA -0.247 4.494 4.740 0.002 0.000 0.187 307 N C 1.875 177.422 175.510 0.061 0.000 1.012 307 N CA 1.126 54.187 53.050 0.019 0.000 0.870 307 N CB -0.368 38.153 38.487 0.056 0.000 0.977 307 N HN 0.588 nan 8.380 nan 0.000 0.434 308 H N -0.255 118.781 119.070 -0.057 0.000 2.502 308 H HA 0.137 4.694 4.556 0.002 0.000 0.283 308 H C 1.561 176.851 175.328 -0.063 0.000 1.015 308 H CA 0.567 56.626 56.048 0.017 0.000 1.298 308 H CB 0.328 30.158 29.762 0.113 0.000 1.411 308 H HN 0.174 nan 8.280 nan 0.000 0.556 309 M N -1.088 118.329 119.600 -0.305 0.000 2.501 309 M HA 0.108 4.589 4.480 0.002 0.000 0.261 309 M C 1.562 177.781 176.300 -0.135 0.000 1.129 309 M CA 0.891 55.946 55.300 -0.409 0.000 1.126 309 M CB 1.123 33.334 32.600 -0.649 0.000 1.359 309 M HN 0.496 nan 8.290 nan 0.000 0.471 310 G N 0.633 109.379 108.800 -0.089 0.000 2.218 310 G HA2 -0.191 3.771 3.960 0.002 0.000 0.216 310 G HA3 -0.191 3.771 3.960 0.002 0.000 0.216 310 G C 0.288 175.184 174.900 -0.008 0.000 0.994 310 G CA -0.508 44.578 45.100 -0.023 0.000 0.637 310 G HN 0.351 nan 8.290 nan 0.000 0.505 311 L N 2.973 124.177 121.223 -0.030 0.000 2.697 311 L HA 0.177 4.518 4.340 0.002 0.000 0.239 311 L C 2.073 178.971 176.870 0.047 0.000 1.430 311 L CA 0.444 55.314 54.840 0.050 0.000 1.193 311 L CB -0.902 41.173 42.059 0.027 0.000 1.516 311 L HN 0.177 nan 8.230 nan 0.000 0.439 312 T N -1.249 113.316 114.554 0.018 0.000 2.759 312 T HA -0.165 4.186 4.350 0.002 0.000 0.269 312 T C 1.765 176.452 174.700 -0.021 0.000 1.042 312 T CA 1.444 63.544 62.100 0.000 0.000 1.140 312 T CB -0.111 68.754 68.868 -0.006 0.000 0.864 312 T HN 0.502 nan 8.240 nan 0.000 0.455 313 N N 0.993 119.658 118.700 -0.058 0.000 2.120 313 N HA -0.101 4.640 4.740 0.002 0.000 0.188 313 N C 1.771 177.160 175.510 -0.202 0.000 1.024 313 N CA 1.149 54.107 53.050 -0.154 0.000 0.852 313 N CB -0.481 37.859 38.487 -0.244 0.000 1.003 313 N HN 0.563 nan 8.380 nan 0.000 0.424 314 H N 0.661 119.688 119.070 -0.072 0.000 2.428 314 H HA 0.121 4.679 4.556 0.002 0.000 0.296 314 H C 1.952 177.217 175.328 -0.105 0.000 1.062 314 H CA 1.037 57.016 56.048 -0.115 0.000 1.350 314 H CB -0.041 29.612 29.762 -0.182 0.000 1.403 314 H HN 0.209 nan 8.280 nan 0.000 0.533 315 A N 1.634 124.475 122.820 0.035 0.000 1.851 315 A HA -0.181 4.141 4.320 0.002 0.000 0.216 315 A C 2.090 179.689 177.584 0.024 0.000 1.195 315 A CA 1.927 53.979 52.037 0.025 0.000 0.622 315 A CB -0.346 18.666 19.000 0.021 0.000 0.831 315 A HN 0.303 nan 8.150 nan 0.000 0.444 316 D N -0.920 119.483 120.400 0.005 0.000 2.144 316 D HA -0.169 4.473 4.640 0.002 0.000 0.200 316 D C 2.057 178.357 176.300 0.000 0.000 0.978 316 D CA 1.411 55.414 54.000 0.004 0.000 0.833 316 D CB -0.410 40.384 40.800 -0.010 0.000 0.961 316 D HN 0.695 nan 8.370 nan 0.000 0.470 317 Q N 0.567 120.355 119.800 -0.020 0.000 2.014 317 Q HA -0.149 4.192 4.340 0.002 0.000 0.207 317 Q C 2.179 178.187 176.000 0.012 0.000 0.993 317 Q CA 1.242 57.034 55.803 -0.018 0.000 0.850 317 Q CB -0.083 28.627 28.738 -0.047 0.000 0.916 317 Q HN 0.298 nan 8.270 nan 0.000 0.417 318 I N 0.284 120.870 120.570 0.027 0.000 3.444 318 I HA -0.137 4.034 4.170 0.002 0.000 0.287 318 I C 2.224 178.394 176.117 0.087 0.000 1.302 318 I CA 0.537 61.876 61.300 0.065 0.000 1.368 318 I CB -0.195 37.856 38.000 0.085 0.000 1.048 318 I HN 0.404 nan 8.210 nan 0.000 0.487 319 Q N 0.948 120.787 119.800 0.066 0.000 2.619 319 Q HA -0.072 4.269 4.340 0.002 0.000 0.230 319 Q C 1.849 177.882 176.000 0.055 0.000 0.871 319 Q CA 0.197 56.044 55.803 0.073 0.000 0.934 319 Q CB 0.023 28.804 28.738 0.072 0.000 1.183 319 Q HN 0.267 nan 8.270 nan 0.000 0.631 320 N N 1.208 119.931 118.700 0.039 0.000 2.007 320 N HA -0.157 4.585 4.740 0.002 0.000 0.197 320 N C 1.223 176.748 175.510 0.025 0.000 1.050 320 N CA 2.314 55.381 53.050 0.029 0.000 0.856 320 N CB -0.488 38.008 38.487 0.015 0.000 1.050 320 N HN 0.368 nan 8.380 nan 0.000 0.423 321 A N 0.433 123.263 122.820 0.016 0.000 3.789 321 A HA 0.417 4.739 4.320 0.002 0.000 0.163 321 A C 1.409 179.000 177.584 0.012 0.000 1.580 321 A CA 1.517 53.559 52.037 0.009 0.000 0.919 321 A CB -1.365 17.635 19.000 0.000 0.000 1.117 321 A HN 1.099 nan 8.150 nan 0.000 0.453 322 V N -2.149 117.766 119.914 0.002 0.000 0.691 322 V HA -0.421 3.700 4.120 0.002 0.000 0.092 322 V C 1.466 177.551 176.094 -0.015 0.000 0.767 322 V CA 2.675 64.975 62.300 -0.000 0.000 3.096 322 V CB -2.119 29.730 31.823 0.043 0.000 0.181 322 V HN 1.604 nan 8.190 nan 0.000 0.061 323 L N -1.883 119.352 121.223 0.020 0.000 2.089 323 L HA -0.114 4.227 4.340 0.002 0.000 0.213 323 L C 2.551 179.470 176.870 0.081 0.000 1.079 323 L CA 2.543 57.418 54.840 0.058 0.000 0.758 323 L CB -1.403 40.799 42.059 0.240 0.000 0.891 323 L HN 0.761 nan 8.230 nan 0.000 0.433 324 S N -0.500 115.247 115.700 0.077 0.000 2.353 324 S HA -0.236 4.235 4.470 0.002 0.000 0.222 324 S C 2.102 176.733 174.600 0.052 0.000 1.035 324 S CA 2.200 60.446 58.200 0.077 0.000 1.025 324 S CB -0.458 62.784 63.200 0.070 0.000 0.902 324 S HN 0.670 nan 8.310 nan 0.000 0.440 325 T N 1.409 115.977 114.554 0.023 0.000 2.978 325 T HA 0.041 4.393 4.350 0.002 0.000 0.262 325 T C 1.757 176.443 174.700 -0.023 0.000 1.063 325 T CA 0.952 63.056 62.100 0.008 0.000 1.140 325 T CB -0.362 68.507 68.868 0.001 0.000 0.886 325 T HN 0.437 nan 8.240 nan 0.000 0.470 326 I N 0.717 121.245 120.570 -0.069 0.000 2.830 326 I HA 0.309 4.481 4.170 0.002 0.000 0.263 326 I C 2.063 178.109 176.117 -0.118 0.000 1.230 326 I CA 1.171 62.381 61.300 -0.149 0.000 1.480 326 I CB -0.516 37.291 38.000 -0.321 0.000 1.095 326 I HN 0.122 nan 8.210 nan 0.000 0.455 327 A N 0.013 122.817 122.820 -0.026 0.000 2.239 327 A HA 0.164 4.485 4.320 0.002 0.000 0.209 327 A C 1.431 179.007 177.584 -0.013 0.000 1.171 327 A CA 0.488 52.530 52.037 0.009 0.000 0.768 327 A CB -0.688 18.340 19.000 0.048 0.000 0.790 327 A HN 0.429 nan 8.150 nan 0.000 0.478 328 S N 0.148 115.848 115.700 0.001 0.000 2.422 328 S HA 0.537 5.009 4.470 0.002 0.000 0.308 328 S C 0.011 174.612 174.600 0.003 0.000 1.097 328 S CA 0.406 58.619 58.200 0.022 0.000 1.099 328 S CB 0.226 63.447 63.200 0.035 0.000 0.976 328 S HN 1.680 nan 8.310 nan 0.000 0.471 329 G N 6.733 115.541 108.800 0.013 0.000 3.199 329 G HA2 -0.051 3.910 3.960 0.002 0.000 0.680 329 G HA3 -0.051 3.910 3.960 0.002 0.000 0.680 329 G C -2.410 172.490 174.900 0.000 0.000 1.197 329 G CA -0.838 44.265 45.100 0.006 0.000 1.143 329 G HN 0.525 nan 8.290 nan 0.000 0.492 330 P HA -0.119 nan 4.420 nan 0.000 0.218 330 P C 1.834 179.139 177.300 0.008 0.000 1.146 330 P CA 1.604 64.711 63.100 0.012 0.000 0.813 330 P CB 0.272 31.990 31.700 0.029 0.000 0.778 331 E N -1.243 118.962 120.200 0.008 0.000 2.472 331 E HA -0.091 4.260 4.350 0.002 0.000 0.200 331 E C 0.638 177.246 176.600 0.014 0.000 1.046 331 E CA 0.781 57.186 56.400 0.009 0.000 0.871 331 E CB -0.550 29.153 29.700 0.004 0.000 0.806 331 E HN 0.290 nan 8.360 nan 0.000 0.533 332 N N 0.745 119.452 118.700 0.011 0.000 2.725 332 N HA 0.165 4.906 4.740 0.002 0.000 0.285 332 N C 0.529 176.096 175.510 0.094 0.000 1.353 332 N CA -0.232 52.843 53.050 0.041 0.000 0.805 332 N CB 0.097 38.564 38.487 -0.033 0.000 1.114 332 N HN -0.055 nan 8.380 nan 0.000 0.441 333 R N -0.903 119.696 120.500 0.165 0.000 3.860 333 R HA -0.163 4.178 4.340 0.002 0.000 0.460 333 R C -0.475 175.862 176.300 0.061 0.000 0.241 333 R CA 1.132 57.279 56.100 0.078 0.000 1.452 333 R CB -2.153 28.084 30.300 -0.105 0.000 1.021 333 R HN 0.709 nan 8.270 nan 0.000 0.555 334 T N -2.430 112.087 114.554 -0.063 0.000 2.693 334 T HA 0.401 4.752 4.350 0.002 0.000 0.304 334 T C 1.043 175.704 174.700 -0.065 0.000 1.471 334 T CA -0.242 61.812 62.100 -0.077 0.000 0.993 334 T CB 1.400 70.165 68.868 -0.170 0.000 1.554 334 T HN 0.680 nan 8.240 nan 0.000 0.496 335 G N 0.937 109.704 108.800 -0.055 0.000 2.475 335 G HA2 -0.254 3.707 3.960 0.002 0.000 0.220 335 G HA3 -0.254 3.707 3.960 0.002 0.000 0.220 335 G C 1.127 176.010 174.900 -0.028 0.000 1.125 335 G CA 1.525 46.604 45.100 -0.034 0.000 0.755 335 G HN 0.921 nan 8.290 nan 0.000 0.565 336 D N 0.804 121.176 120.400 -0.048 0.000 2.144 336 D HA -0.093 4.549 4.640 0.002 0.000 0.200 336 D C 1.908 178.218 176.300 0.017 0.000 0.978 336 D CA 0.507 54.491 54.000 -0.027 0.000 0.833 336 D CB -0.466 40.298 40.800 -0.058 0.000 0.961 336 D HN 0.396 nan 8.370 nan 0.000 0.470 337 L N 0.638 121.851 121.223 -0.017 0.000 2.851 337 L HA 0.393 4.735 4.340 0.002 0.000 0.237 337 L C 0.673 177.572 176.870 0.048 0.000 1.257 337 L CA -0.339 54.511 54.840 0.015 0.000 1.061 337 L CB -0.276 41.592 42.059 -0.317 0.000 1.372 337 L HN 0.006 nan 8.230 nan 0.000 0.493 338 A N 0.368 123.224 122.820 0.061 0.000 2.560 338 A HA -0.089 4.232 4.320 0.002 0.000 0.299 338 A C 0.807 178.408 177.584 0.029 0.000 1.484 338 A CA 0.738 52.810 52.037 0.058 0.000 0.749 338 A CB -1.923 17.138 19.000 0.102 0.000 1.072 338 A HN 0.609 nan 8.150 nan 0.000 0.426 339 G N -1.799 106.998 108.800 -0.005 0.000 2.932 339 G HA2 0.746 4.708 3.960 0.002 0.000 0.283 339 G HA3 0.746 4.708 3.960 0.002 0.000 0.283 339 G C 0.684 175.585 174.900 0.002 0.000 1.336 339 G CA 0.647 45.741 45.100 -0.010 0.000 1.056 339 G HN 1.311 nan 8.290 nan 0.000 0.522 340 T N -3.501 111.059 114.554 0.010 0.000 2.969 340 T HA 0.544 4.896 4.350 0.002 0.000 0.258 340 T C 1.150 175.862 174.700 0.021 0.000 0.962 340 T CA 0.906 63.014 62.100 0.013 0.000 0.903 340 T CB 0.089 68.966 68.868 0.013 0.000 1.177 340 T HN 0.971 nan 8.240 nan 0.000 0.511 341 A N 1.440 124.284 122.820 0.039 0.000 2.366 341 A HA 0.603 4.924 4.320 0.002 0.000 0.250 341 A C 0.454 178.070 177.584 0.053 0.000 1.099 341 A CA -0.031 52.045 52.037 0.066 0.000 0.794 341 A CB 0.067 19.148 19.000 0.134 0.000 1.056 341 A HN 0.323 nan 8.150 nan 0.000 0.499 342 T N -1.609 112.984 114.554 0.066 0.000 2.942 342 T HA 0.403 4.754 4.350 0.002 0.000 0.289 342 T C 1.447 176.188 174.700 0.067 0.000 1.044 342 T CA 0.401 62.525 62.100 0.040 0.000 1.023 342 T CB 1.505 70.390 68.868 0.029 0.000 1.123 342 T HN 0.831 nan 8.240 nan 0.000 0.512 343 T N 1.166 115.732 114.554 0.019 0.000 2.833 343 T HA -0.078 4.274 4.350 0.002 0.000 0.269 343 T C 1.894 176.646 174.700 0.087 0.000 1.054 343 T CA 2.344 64.455 62.100 0.018 0.000 1.135 343 T CB -0.385 68.460 68.868 -0.039 0.000 0.869 343 T HN 0.484 nan 8.240 nan 0.000 0.466 344 S N 1.110 116.849 115.700 0.065 0.000 2.345 344 S HA -0.074 4.397 4.470 0.002 0.000 0.219 344 S C 2.445 177.096 174.600 0.085 0.000 1.031 344 S CA 1.468 59.707 58.200 0.066 0.000 0.984 344 S CB -0.569 62.654 63.200 0.038 0.000 0.874 344 S HN 0.836 nan 8.310 nan 0.000 0.451 345 S N 1.245 116.994 115.700 0.083 0.000 2.399 345 S HA -0.092 4.380 4.470 0.002 0.000 0.231 345 S C 1.659 176.310 174.600 0.084 0.000 1.022 345 S CA 0.782 59.022 58.200 0.067 0.000 0.983 345 S CB -0.710 62.521 63.200 0.053 0.000 0.803 345 S HN 0.449 nan 8.310 nan 0.000 0.480 346 F N 3.523 123.469 119.950 -0.008 0.000 2.113 346 F HA -0.111 4.417 4.527 0.002 0.000 0.297 346 F C 2.867 178.671 175.800 0.005 0.000 1.103 346 F CA 2.177 60.172 58.000 -0.008 0.000 1.248 346 F CB -0.939 38.051 39.000 -0.017 0.000 0.999 346 F HN 0.434 nan 8.300 nan 0.000 0.475 347 T N -1.049 113.657 114.554 0.253 0.000 2.665 347 T HA -0.300 4.052 4.350 0.002 0.000 0.268 347 T C 1.649 176.380 174.700 0.052 0.000 1.035 347 T CA 1.735 63.939 62.100 0.173 0.000 1.151 347 T CB -0.948 68.007 68.868 0.144 0.000 0.862 347 T HN 0.669 nan 8.240 nan 0.000 0.438 348 E N 1.662 121.878 120.200 0.026 0.000 2.230 348 E HA 0.235 4.586 4.350 0.002 0.000 0.192 348 E C 2.460 179.032 176.600 -0.046 0.000 0.987 348 E CA 0.616 57.017 56.400 0.001 0.000 0.841 348 E CB -0.468 29.239 29.700 0.012 0.000 0.783 348 E HN 0.642 nan 8.360 nan 0.000 0.481 349 A N 1.650 124.414 122.820 -0.094 0.000 2.019 349 A HA -0.082 4.240 4.320 0.002 0.000 0.219 349 A C 2.404 179.870 177.584 -0.197 0.000 1.164 349 A CA 1.154 53.098 52.037 -0.155 0.000 0.644 349 A CB -0.531 18.338 19.000 -0.219 0.000 0.805 349 A HN 0.185 nan 8.150 nan 0.000 0.449 350 V N 0.050 119.832 119.914 -0.220 0.000 2.446 350 V HA -0.162 3.960 4.120 0.002 0.000 0.244 350 V C 2.303 178.364 176.094 -0.054 0.000 1.039 350 V CA 1.615 63.818 62.300 -0.162 0.000 1.045 350 V CB -0.502 31.245 31.823 -0.127 0.000 0.681 350 V HN 0.592 nan 8.190 nan 0.000 0.459 351 I N -0.484 120.074 120.570 -0.020 0.000 2.454 351 I HA -0.191 3.980 4.170 0.002 0.000 0.254 351 I C 2.525 178.638 176.117 -0.007 0.000 1.156 351 I CA 0.967 62.272 61.300 0.008 0.000 1.433 351 I CB -0.517 37.499 38.000 0.027 0.000 1.082 351 I HN 0.230 nan 8.210 nan 0.000 0.432 352 K N 1.681 122.064 120.400 -0.027 0.000 1.987 352 K HA -0.146 4.176 4.320 0.002 0.000 0.216 352 K C 1.852 178.438 176.600 -0.024 0.000 1.051 352 K CA 1.500 57.770 56.287 -0.027 0.000 0.942 352 K CB -0.552 31.923 32.500 -0.042 0.000 0.722 352 K HN 0.391 nan 8.250 nan 0.000 0.444 353 R N 1.524 122.004 120.500 -0.034 0.000 2.363 353 R HA 0.096 4.438 4.340 0.002 0.000 0.236 353 R C 1.045 177.336 176.300 -0.016 0.000 0.966 353 R CA -0.268 55.816 56.100 -0.026 0.000 1.100 353 R CB -1.038 29.242 30.300 -0.034 0.000 1.125 353 R HN 0.033 nan 8.270 nan 0.000 0.514 354 L N 0.000 121.218 121.223 -0.009 0.000 2.949 354 L HA 0.000 4.341 4.340 0.002 0.000 0.249 354 L CA 0.000 54.844 54.840 0.006 0.000 0.813 354 L CB 0.000 42.071 42.059 0.020 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502