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 3kxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTAALFVSK EFEEEAIALV EGANYKVTSI YKLPKSPNVK FYIQYDKLQQ DATA SEQUENCE IKNDEEISTL IIFEQLKPRH FINIRRELKG KEVLDKILLL LEIFALHAGS DATA SEQUENCE KEAKMQIELA RLKYELPIIK ETXXXXXXXX XXXXXXXXXX XVESTIKFYK DATA SEQUENCE RRINKLMKEL ESIKIFKEKS IESNKRNNIP SIGIVGYTNS GKTSLFNSLT DATA SEQUENCE GLTXXXXXXX XXXXXPKRYA IPINNRKIML VDTVGFIRGI PPQIVDAFFV DATA SEQUENCE TLSEAKYSDA LILVIDSTFS ENLLIETLQS SFEILREIGV SGKPILVTLN DATA SEQUENCE KIDKINGDLY KKLDLVEKLS KELYSPIFDV IPISALKRTN LELLRDKIYQ DATA SEQUENCE LATQLSL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 2 K N 2.780 123.143 120.400 -0.062 0.000 2.586 2 K HA 0.057 4.361 4.320 -0.027 0.000 0.280 2 K C 0.505 177.203 176.600 0.164 0.000 0.972 2 K CA 1.136 57.449 56.287 0.045 0.000 1.040 2 K CB 0.155 32.683 32.500 0.046 0.000 0.870 2 K HN 0.369 nan 8.250 nan 0.000 0.497 3 T N -0.993 113.657 114.554 0.161 0.000 2.909 3 T HA 0.646 4.980 4.350 -0.027 0.000 0.286 3 T C -0.274 174.532 174.700 0.176 0.000 1.002 3 T CA -1.070 61.121 62.100 0.151 0.000 1.074 3 T CB 1.667 70.588 68.868 0.089 0.000 0.984 3 T HN 0.577 nan 8.240 nan 0.000 0.495 4 A N 1.364 124.262 122.820 0.130 0.000 2.475 4 A HA 0.857 5.161 4.320 -0.027 0.000 0.301 4 A C -0.312 177.311 177.584 0.064 0.000 1.059 4 A CA -0.994 51.076 52.037 0.056 0.000 0.710 4 A CB 1.401 20.353 19.000 -0.078 0.000 1.288 4 A HN 1.437 nan 8.150 nan 0.000 0.408 5 A N 1.404 124.292 122.820 0.113 0.000 2.249 5 A HA 0.592 4.895 4.320 -0.027 0.000 0.314 5 A C -0.662 177.086 177.584 0.273 0.000 1.290 5 A CA -0.367 51.800 52.037 0.217 0.000 0.893 5 A CB 0.121 19.366 19.000 0.409 0.000 1.165 5 A HN 1.506 nan 8.150 nan 0.000 0.530 6 L N 3.256 124.559 121.223 0.133 0.000 2.275 6 L HA 0.686 5.009 4.340 -0.027 0.000 0.288 6 L C -1.287 175.686 176.870 0.172 0.000 1.046 6 L CA -0.301 54.630 54.840 0.152 0.000 0.805 6 L CB 0.059 42.127 42.059 0.015 0.000 1.193 6 L HN 0.526 nan 8.230 nan 0.000 0.426 7 F N 5.412 125.443 119.950 0.135 0.000 2.426 7 F HA 0.695 5.209 4.527 -0.021 0.000 0.348 7 F C -0.021 175.880 175.800 0.167 0.000 1.124 7 F CA -0.559 57.544 58.000 0.172 0.000 1.008 7 F CB 1.882 40.974 39.000 0.154 0.000 1.139 7 F HN 0.397 nan 8.300 nan 0.000 0.452 8 V N 2.595 122.664 119.914 0.258 0.000 3.204 8 V HA 0.544 4.648 4.120 -0.027 0.000 0.298 8 V C -0.874 175.338 176.094 0.197 0.000 1.328 8 V CA -0.683 61.772 62.300 0.258 0.000 1.035 8 V CB 2.545 34.469 31.823 0.169 0.000 1.095 8 V HN 0.733 nan 8.190 nan 0.000 0.442 9 S N 3.974 119.813 115.700 0.232 0.000 2.617 9 S HA 0.407 4.861 4.470 -0.027 0.000 0.269 9 S C 0.791 175.429 174.600 0.063 0.000 1.292 9 S CA -0.461 57.824 58.200 0.140 0.000 1.010 9 S CB 1.319 64.605 63.200 0.144 0.000 0.944 9 S HN 0.751 nan 8.310 nan 0.000 0.536 10 K N 1.328 121.732 120.400 0.007 0.000 2.063 10 K HA -0.155 4.148 4.320 -0.027 0.000 0.208 10 K C 2.025 178.580 176.600 -0.075 0.000 1.048 10 K CA 1.869 58.138 56.287 -0.030 0.000 0.928 10 K CB -0.762 31.716 32.500 -0.036 0.000 0.713 10 K HN 0.928 nan 8.250 nan 0.000 0.442 11 E N -0.543 119.562 120.200 -0.158 0.000 2.097 11 E HA -0.176 4.158 4.350 -0.027 0.000 0.196 11 E C 0.298 176.659 176.600 -0.398 0.000 1.000 11 E CA 1.143 57.325 56.400 -0.364 0.000 0.804 11 E CB 0.040 29.371 29.700 -0.615 0.000 0.740 11 E HN 0.198 nan 8.360 nan 0.000 0.454 12 F N 0.100 120.079 119.950 0.048 0.000 2.772 12 F HA 0.256 4.763 4.527 -0.033 0.000 0.302 12 F C 1.455 177.181 175.800 -0.123 0.000 1.136 12 F CA -0.303 57.701 58.000 0.007 0.000 1.322 12 F CB 0.268 39.360 39.000 0.153 0.000 0.967 12 F HN 0.053 nan 8.300 nan 0.000 0.513 13 E N 0.941 121.162 120.200 0.035 0.000 2.046 13 E HA -0.189 4.145 4.350 -0.027 0.000 0.190 13 E C 1.938 178.494 176.600 -0.074 0.000 0.982 13 E CA 1.284 57.663 56.400 -0.035 0.000 0.800 13 E CB 0.036 29.715 29.700 -0.034 0.000 0.756 13 E HN 0.499 nan 8.360 nan 0.000 0.449 14 E N -0.160 120.013 120.200 -0.045 0.000 2.274 14 E HA -0.195 4.139 4.350 -0.027 0.000 0.194 14 E C 1.752 178.318 176.600 -0.057 0.000 0.996 14 E CA 0.684 57.055 56.400 -0.049 0.000 0.840 14 E CB 0.169 29.848 29.700 -0.035 0.000 0.772 14 E HN 0.181 nan 8.360 nan 0.000 0.491 15 E N 0.428 120.595 120.200 -0.055 0.000 2.028 15 E HA -0.135 4.199 4.350 -0.027 0.000 0.191 15 E C 1.772 178.195 176.600 -0.296 0.000 0.988 15 E CA 1.456 57.799 56.400 -0.095 0.000 0.799 15 E CB -0.196 29.502 29.700 -0.002 0.000 0.755 15 E HN 0.265 nan 8.360 nan 0.000 0.447 16 A N 0.526 123.026 122.820 -0.533 0.000 1.902 16 A HA -0.137 4.167 4.320 -0.027 0.000 0.217 16 A C 2.313 179.744 177.584 -0.255 0.000 1.181 16 A CA 1.512 53.147 52.037 -0.669 0.000 0.623 16 A CB -0.768 17.813 19.000 -0.698 0.000 0.818 16 A HN 0.353 nan 8.150 nan 0.000 0.443 17 I N -0.116 120.357 120.570 -0.162 0.000 2.163 17 I HA -0.319 3.835 4.170 -0.027 0.000 0.243 17 I C 2.976 179.068 176.117 -0.042 0.000 1.085 17 I CA 1.216 62.469 61.300 -0.079 0.000 1.347 17 I CB -0.450 37.511 38.000 -0.065 0.000 1.044 17 I HN 0.358 nan 8.210 nan 0.000 0.408 18 A N 0.884 123.677 122.820 -0.044 0.000 1.902 18 A HA -0.148 4.156 4.320 -0.027 0.000 0.217 18 A C 2.326 179.922 177.584 0.020 0.000 1.181 18 A CA 1.443 53.477 52.037 -0.005 0.000 0.623 18 A CB -0.801 18.201 19.000 0.003 0.000 0.818 18 A HN 0.389 nan 8.150 nan 0.000 0.443 19 L N -0.635 120.588 121.223 0.001 0.000 2.109 19 L HA -0.125 4.199 4.340 -0.027 0.000 0.207 19 L C 2.499 179.421 176.870 0.087 0.000 1.086 19 L CA 0.865 55.737 54.840 0.053 0.000 0.760 19 L CB -0.399 41.694 42.059 0.056 0.000 0.910 19 L HN 0.252 nan 8.230 nan 0.000 0.437 20 V N -0.185 119.765 119.914 0.060 0.000 2.358 20 V HA -0.237 3.867 4.120 -0.027 0.000 0.246 20 V C 2.276 178.478 176.094 0.180 0.000 1.047 20 V CA 1.681 64.051 62.300 0.117 0.000 1.035 20 V CB -0.474 31.377 31.823 0.047 0.000 0.658 20 V HN 0.474 nan 8.190 nan 0.000 0.452 21 E N 0.476 120.740 120.200 0.106 0.000 2.152 21 E HA -0.088 4.245 4.350 -0.027 0.000 0.192 21 E C 2.350 179.002 176.600 0.086 0.000 0.983 21 E CA 0.989 57.444 56.400 0.092 0.000 0.818 21 E CB -0.430 29.302 29.700 0.052 0.000 0.758 21 E HN 0.642 nan 8.360 nan 0.000 0.467 22 G N 1.826 110.684 108.800 0.098 0.000 2.469 22 G HA2 -0.279 3.665 3.960 -0.027 0.000 0.219 22 G HA3 -0.279 3.665 3.960 -0.027 0.000 0.219 22 G C 1.499 176.469 174.900 0.116 0.000 1.150 22 G CA 0.816 45.987 45.100 0.118 0.000 0.763 22 G HN 0.337 nan 8.290 nan 0.000 0.561 23 A N 0.222 123.132 122.820 0.150 0.000 2.291 23 A HA 0.291 4.595 4.320 -0.027 0.000 0.220 23 A C 1.076 178.647 177.584 -0.022 0.000 1.262 23 A CA 0.438 52.564 52.037 0.147 0.000 0.867 23 A CB -0.387 18.810 19.000 0.328 0.000 0.888 23 A HN 0.332 nan 8.150 nan 0.000 0.487 24 N N -1.546 117.133 118.700 -0.034 0.000 2.735 24 N HA -0.183 4.541 4.740 -0.027 0.000 0.248 24 N C -1.200 174.157 175.510 -0.255 0.000 1.083 24 N CA 1.181 54.148 53.050 -0.138 0.000 0.703 24 N CB -1.983 36.390 38.487 -0.190 0.000 1.005 24 N HN 0.634 nan 8.380 nan 0.000 0.550 25 Y N -0.073 120.236 120.300 0.015 0.000 2.360 25 Y HA 0.406 4.934 4.550 -0.035 0.000 0.337 25 Y C 0.893 176.799 175.900 0.011 0.000 1.039 25 Y CA -0.995 57.115 58.100 0.018 0.000 1.109 25 Y CB 1.263 39.739 38.460 0.027 0.000 1.201 25 Y HN -0.155 nan 8.280 nan 0.000 0.458 26 K N 2.403 122.903 120.400 0.166 0.000 2.284 26 K HA 0.348 4.652 4.320 -0.027 0.000 0.287 26 K C -1.387 175.267 176.600 0.091 0.000 1.081 26 K CA -0.254 56.090 56.287 0.095 0.000 0.910 26 K CB 0.163 32.699 32.500 0.058 0.000 1.088 26 K HN 0.485 nan 8.250 nan 0.000 0.478 27 V N 5.880 125.828 119.914 0.057 0.000 2.364 27 V HA 0.006 4.110 4.120 -0.027 0.000 0.252 27 V C 1.396 177.483 176.094 -0.011 0.000 1.075 27 V CA 0.538 62.848 62.300 0.017 0.000 1.033 27 V CB -0.304 31.512 31.823 -0.012 0.000 1.116 27 V HN 1.019 nan 8.190 nan 0.000 0.488 28 T N 0.110 114.662 114.554 -0.004 0.000 3.054 28 T HA 0.095 4.429 4.350 -0.027 0.000 0.259 28 T C 0.640 175.297 174.700 -0.072 0.000 1.092 28 T CA 0.523 62.612 62.100 -0.019 0.000 1.121 28 T CB 0.124 69.000 68.868 0.012 0.000 0.912 28 T HN 0.730 nan 8.240 nan 0.000 0.489 29 S N 0.164 115.791 115.700 -0.121 0.000 2.535 29 S HA 0.695 5.148 4.470 -0.027 0.000 0.272 29 S C -1.207 173.108 174.600 -0.475 0.000 1.149 29 S CA -1.188 56.828 58.200 -0.306 0.000 0.888 29 S CB 1.247 64.276 63.200 -0.287 0.000 1.110 29 S HN 0.336 nan 8.310 nan 0.000 0.463 30 I N 1.946 122.119 120.570 -0.662 0.000 2.603 30 I HA 0.604 4.758 4.170 -0.027 0.000 0.300 30 I C -1.484 174.057 176.117 -0.960 0.000 1.017 30 I CA -0.980 59.958 61.300 -0.604 0.000 1.098 30 I CB 1.843 39.658 38.000 -0.307 0.000 1.279 30 I HN 0.692 nan 8.210 nan 0.000 0.437 31 Y N 2.796 122.837 120.300 -0.431 0.000 2.421 31 Y HA 0.379 4.923 4.550 -0.009 0.000 0.339 31 Y C -0.323 175.402 175.900 -0.293 0.000 0.996 31 Y CA -1.064 56.734 58.100 -0.503 0.000 1.046 31 Y CB 1.638 39.444 38.460 -1.090 0.000 1.226 31 Y HN 0.312 nan 8.280 nan 0.000 0.445 32 K N 3.425 123.827 120.400 0.003 0.000 2.350 32 K HA 0.327 4.631 4.320 -0.027 0.000 0.279 32 K C -0.326 176.351 176.600 0.128 0.000 1.027 32 K CA -0.356 55.964 56.287 0.055 0.000 0.969 32 K CB 0.755 33.278 32.500 0.038 0.000 0.954 32 K HN 0.587 nan 8.250 nan 0.000 0.474 33 L N 4.351 125.681 121.223 0.178 0.000 2.483 33 L HA 0.022 4.346 4.340 -0.027 0.000 0.275 33 L C -1.363 175.590 176.870 0.138 0.000 1.220 33 L CA -1.172 53.802 54.840 0.223 0.000 0.833 33 L CB 0.118 42.329 42.059 0.253 0.000 1.102 33 L HN 0.524 nan 8.230 nan 0.000 0.490 34 P HA 0.166 nan 4.420 nan 0.000 0.266 34 P C 0.122 177.439 177.300 0.027 0.000 1.381 34 P CA -0.146 62.991 63.100 0.062 0.000 0.940 34 P CB 0.634 32.365 31.700 0.051 0.000 1.435 35 K N -2.178 118.240 120.400 0.030 0.000 9.671 35 K HA -0.116 4.188 4.320 -0.027 0.000 0.509 35 K C 0.132 176.716 176.600 -0.026 0.000 0.371 35 K CA 1.661 57.957 56.287 0.014 0.000 1.956 35 K CB -2.256 30.252 32.500 0.013 0.000 0.711 35 K HN 0.056 nan 8.250 nan 0.000 1.081 36 S N 3.006 118.679 115.700 -0.045 0.000 2.404 36 S HA 0.297 4.750 4.470 -0.027 0.000 0.309 36 S C -2.393 172.111 174.600 -0.160 0.000 1.076 36 S CA -1.059 57.091 58.200 -0.083 0.000 1.095 36 S CB 1.238 64.409 63.200 -0.048 0.000 0.972 36 S HN 0.095 nan 8.310 nan 0.000 0.484 37 P HA 0.042 nan 4.420 nan 0.000 0.268 37 P C -0.059 177.066 177.300 -0.291 0.000 1.204 37 P CA -0.451 62.283 63.100 -0.610 0.000 0.768 37 P CB 0.362 31.180 31.700 -1.470 0.000 0.842 38 N N 2.357 120.963 118.700 -0.156 0.000 2.292 38 N HA -0.074 4.650 4.740 -0.027 0.000 0.258 38 N C 1.214 176.754 175.510 0.049 0.000 1.261 38 N CA 0.268 53.318 53.050 0.001 0.000 0.845 38 N CB 0.605 39.166 38.487 0.124 0.000 1.064 38 N HN 0.041 nan 8.380 nan 0.000 0.471 39 V N 4.188 124.102 119.914 0.001 0.000 2.759 39 V HA -0.149 3.954 4.120 -0.027 0.000 0.256 39 V C 1.940 177.961 176.094 -0.121 0.000 1.080 39 V CA 1.543 63.825 62.300 -0.029 0.000 1.101 39 V CB -0.322 31.461 31.823 -0.066 0.000 0.698 39 V HN 0.653 nan 8.190 nan 0.000 0.477 40 K N -0.880 119.411 120.400 -0.183 0.000 2.273 40 K HA 0.230 4.533 4.320 -0.027 0.000 0.206 40 K C 1.305 177.679 176.600 -0.376 0.000 1.072 40 K CA 0.709 56.717 56.287 -0.466 0.000 0.953 40 K CB 0.109 32.106 32.500 -0.838 0.000 1.043 40 K HN 0.425 nan 8.250 nan 0.000 0.477 41 F N -0.457 119.604 119.950 0.185 0.000 2.654 41 F HA 0.229 4.740 4.527 -0.027 0.000 0.303 41 F C 0.745 176.651 175.800 0.177 0.000 1.099 41 F CA -0.892 57.208 58.000 0.166 0.000 1.270 41 F CB -0.297 38.744 39.000 0.069 0.000 1.024 41 F HN 0.102 nan 8.300 nan 0.000 0.548 42 Y N 0.588 121.000 120.300 0.188 0.000 2.716 42 Y HA -0.463 4.070 4.550 -0.028 0.000 0.487 42 Y C 1.096 176.968 175.900 -0.046 0.000 1.036 42 Y CA 1.496 59.516 58.100 -0.133 0.000 3.083 42 Y CB -1.131 36.965 38.460 -0.607 0.000 0.923 42 Y HN 0.083 nan 8.280 nan 0.000 0.569 43 I N 0.078 120.744 120.570 0.161 0.000 3.468 43 I HA 0.244 4.398 4.170 -0.027 0.000 0.276 43 I C 0.361 176.536 176.117 0.096 0.000 1.182 43 I CA -0.878 60.463 61.300 0.069 0.000 0.881 43 I CB 0.120 37.962 38.000 -0.263 0.000 1.609 43 I HN 0.146 nan 8.210 nan 0.000 0.780 44 Q N 0.659 120.526 119.800 0.111 0.000 2.314 44 Q HA 0.060 4.384 4.340 -0.027 0.000 0.258 44 Q C 0.169 176.220 176.000 0.086 0.000 0.954 44 Q CA 0.026 55.902 55.803 0.121 0.000 0.890 44 Q CB 0.993 29.800 28.738 0.114 0.000 1.210 44 Q HN 0.789 nan 8.270 nan 0.000 0.410 45 Y N 3.921 124.241 120.300 0.035 0.000 2.114 45 Y HA -0.284 4.250 4.550 -0.026 0.000 0.284 45 Y C 1.798 177.650 175.900 -0.079 0.000 1.143 45 Y CA 2.587 60.669 58.100 -0.030 0.000 1.135 45 Y CB 0.244 38.735 38.460 0.051 0.000 0.980 45 Y HN 0.769 nan 8.280 nan 0.000 0.499 46 D N -0.120 120.363 120.400 0.139 0.000 2.104 46 D HA -0.233 4.391 4.640 -0.027 0.000 0.194 46 D C 1.882 178.127 176.300 -0.091 0.000 0.994 46 D CA 1.537 55.559 54.000 0.037 0.000 0.830 46 D CB -0.518 40.331 40.800 0.081 0.000 0.959 46 D HN 0.194 nan 8.370 nan 0.000 0.452 47 K N 0.370 120.722 120.400 -0.080 0.000 2.097 47 K HA -0.037 4.267 4.320 -0.027 0.000 0.205 47 K C 2.181 178.684 176.600 -0.161 0.000 1.050 47 K CA 0.377 56.576 56.287 -0.147 0.000 0.938 47 K CB -0.845 31.590 32.500 -0.110 0.000 0.718 47 K HN 0.213 nan 8.250 nan 0.000 0.442 48 L N 0.740 121.831 121.223 -0.219 0.000 2.083 48 L HA -0.150 4.174 4.340 -0.027 0.000 0.209 48 L C 1.893 178.553 176.870 -0.351 0.000 1.083 48 L CA 1.723 56.366 54.840 -0.329 0.000 0.752 48 L CB -0.502 41.270 42.059 -0.479 0.000 0.899 48 L HN 0.184 nan 8.230 nan 0.000 0.433 49 Q N -0.459 119.096 119.800 -0.408 0.000 2.016 49 Q HA -0.181 4.143 4.340 -0.027 0.000 0.200 49 Q C 2.187 178.080 176.000 -0.179 0.000 0.978 49 Q CA 1.512 57.110 55.803 -0.342 0.000 0.833 49 Q CB -0.500 28.032 28.738 -0.343 0.000 0.895 49 Q HN 0.610 nan 8.270 nan 0.000 0.427 50 Q N 0.293 120.014 119.800 -0.131 0.000 2.152 50 Q HA -0.116 4.207 4.340 -0.027 0.000 0.206 50 Q C 2.228 178.203 176.000 -0.041 0.000 0.985 50 Q CA 1.084 56.849 55.803 -0.065 0.000 0.863 50 Q CB -0.375 28.335 28.738 -0.046 0.000 0.904 50 Q HN 0.471 nan 8.270 nan 0.000 0.422 51 I N 0.711 121.248 120.570 -0.056 0.000 2.353 51 I HA -0.211 3.943 4.170 -0.027 0.000 0.248 51 I C 2.543 178.635 176.117 -0.041 0.000 1.119 51 I CA 0.855 62.148 61.300 -0.011 0.000 1.417 51 I CB -0.337 37.666 38.000 0.006 0.000 1.078 51 I HN 0.162 nan 8.210 nan 0.000 0.421 52 K N 1.176 121.517 120.400 -0.099 0.000 2.152 52 K HA -0.189 4.114 4.320 -0.027 0.000 0.206 52 K C 1.201 177.768 176.600 -0.055 0.000 1.048 52 K CA 1.552 57.781 56.287 -0.096 0.000 0.933 52 K CB 0.036 32.444 32.500 -0.155 0.000 0.721 52 K HN 0.348 nan 8.250 nan 0.000 0.447 53 N N 0.747 119.419 118.700 -0.047 0.000 2.205 53 N HA -0.046 4.678 4.740 -0.027 0.000 0.201 53 N C -0.582 174.925 175.510 -0.006 0.000 1.128 53 N CA 0.109 53.143 53.050 -0.026 0.000 0.867 53 N CB 0.403 38.873 38.487 -0.029 0.000 0.996 53 N HN 0.146 nan 8.380 nan 0.000 0.503 54 D N 1.743 122.145 120.400 0.004 0.000 2.402 54 D HA 0.066 4.690 4.640 -0.027 0.000 0.235 54 D C 0.746 177.061 176.300 0.024 0.000 1.226 54 D CA 0.026 54.039 54.000 0.021 0.000 0.918 54 D CB 0.519 41.344 40.800 0.042 0.000 1.043 54 D HN 0.109 nan 8.370 nan 0.000 0.506 55 E N 1.961 122.172 120.200 0.020 0.000 2.396 55 E HA -0.165 4.169 4.350 -0.027 0.000 0.200 55 E C 0.744 177.361 176.600 0.028 0.000 1.023 55 E CA 0.644 57.056 56.400 0.021 0.000 0.857 55 E CB 0.274 29.984 29.700 0.016 0.000 0.775 55 E HN 0.625 nan 8.360 nan 0.000 0.525 56 E N 0.268 120.487 120.200 0.032 0.000 2.512 56 E HA 0.033 4.367 4.350 -0.027 0.000 0.195 56 E C -0.020 176.610 176.600 0.049 0.000 1.083 56 E CA 0.185 56.607 56.400 0.037 0.000 0.873 56 E CB 0.240 29.960 29.700 0.034 0.000 0.897 56 E HN 0.240 nan 8.360 nan 0.000 0.514 57 I N 0.749 121.351 120.570 0.053 0.000 2.439 57 I HA 0.037 4.191 4.170 -0.027 0.000 0.283 57 I C 1.092 177.248 176.117 0.066 0.000 1.023 57 I CA -0.286 61.055 61.300 0.068 0.000 1.100 57 I CB 1.875 39.922 38.000 0.079 0.000 1.238 57 I HN -0.066 nan 8.210 nan 0.000 0.445 58 S N 2.579 118.330 115.700 0.085 0.000 2.458 58 S HA 0.129 4.582 4.470 -0.027 0.000 0.223 58 S C 0.720 175.378 174.600 0.097 0.000 1.019 58 S CA 0.325 58.580 58.200 0.091 0.000 0.937 58 S CB 0.159 63.427 63.200 0.113 0.000 0.788 58 S HN 0.604 nan 8.310 nan 0.000 0.511 59 T N 2.307 116.919 114.554 0.096 0.000 2.916 59 T HA 0.586 4.920 4.350 -0.027 0.000 0.298 59 T C -1.629 173.079 174.700 0.013 0.000 1.031 59 T CA -0.603 61.528 62.100 0.053 0.000 0.993 59 T CB 1.952 70.843 68.868 0.038 0.000 1.045 59 T HN 0.252 nan 8.240 nan 0.000 0.454 60 L N 4.300 125.523 121.223 0.000 0.000 2.280 60 L HA 0.695 5.018 4.340 -0.027 0.000 0.287 60 L C -1.292 175.558 176.870 -0.033 0.000 1.023 60 L CA -0.399 54.444 54.840 0.006 0.000 0.819 60 L CB 0.170 42.203 42.059 -0.044 0.000 1.212 60 L HN 0.629 nan 8.230 nan 0.000 0.420 61 I N 6.511 127.087 120.570 0.010 0.000 2.406 61 I HA 0.406 4.560 4.170 -0.027 0.000 0.290 61 I C -0.622 175.551 176.117 0.094 0.000 0.999 61 I CA -0.463 60.833 61.300 -0.008 0.000 1.124 61 I CB 1.692 39.644 38.000 -0.081 0.000 1.289 61 I HN 0.515 nan 8.210 nan 0.000 0.441 62 I N 5.968 126.547 120.570 0.014 0.000 2.382 62 I HA 0.187 4.341 4.170 -0.027 0.000 0.285 62 I C -0.324 175.821 176.117 0.047 0.000 1.007 62 I CA -0.477 60.839 61.300 0.025 0.000 1.142 62 I CB 1.454 39.326 38.000 -0.213 0.000 1.289 62 I HN 0.497 nan 8.210 nan 0.000 0.453 63 F N 6.664 126.622 119.950 0.014 0.000 2.651 63 F HA 0.259 4.778 4.527 -0.013 0.000 0.369 63 F C 0.529 176.315 175.800 -0.023 0.000 1.187 63 F CA 0.601 58.597 58.000 -0.008 0.000 1.335 63 F CB -0.402 38.621 39.000 0.037 0.000 1.707 63 F HN 0.459 nan 8.300 nan 0.000 0.637 64 E N 0.512 120.554 120.200 -0.263 0.000 2.456 64 E HA 0.128 4.462 4.350 -0.027 0.000 0.278 64 E C -1.508 174.893 176.600 -0.332 0.000 1.034 64 E CA -0.812 55.411 56.400 -0.294 0.000 0.846 64 E CB 1.714 31.282 29.700 -0.220 0.000 1.460 64 E HN 0.255 nan 8.360 nan 0.000 0.463 65 Q N 1.862 121.514 119.800 -0.247 0.000 2.430 65 Q HA 0.388 4.712 4.340 -0.027 0.000 0.245 65 Q C -0.697 175.213 176.000 -0.151 0.000 1.021 65 Q CA -0.304 55.423 55.803 -0.128 0.000 0.867 65 Q CB 0.295 29.018 28.738 -0.025 0.000 1.210 65 Q HN 0.359 nan 8.270 nan 0.000 0.487 66 L N 3.868 124.970 121.223 -0.201 0.000 2.417 66 L HA 0.315 4.639 4.340 -0.027 0.000 0.268 66 L C 0.314 177.261 176.870 0.129 0.000 1.158 66 L CA -0.368 54.318 54.840 -0.256 0.000 0.819 66 L CB 0.546 42.206 42.059 -0.664 0.000 1.112 66 L HN 0.556 nan 8.230 nan 0.000 0.458 67 K N 1.724 122.298 120.400 0.288 0.000 2.090 67 K HA 0.384 4.687 4.320 -0.027 0.000 0.249 67 K C -2.135 174.598 176.600 0.221 0.000 0.995 67 K CA -1.781 54.644 56.287 0.229 0.000 0.914 67 K CB 0.400 33.008 32.500 0.180 0.000 1.057 67 K HN 0.117 nan 8.250 nan 0.000 0.462 68 P HA -0.304 nan 4.420 nan 0.000 0.217 68 P C 1.169 178.528 177.300 0.098 0.000 1.158 68 P CA 1.887 65.044 63.100 0.094 0.000 0.887 68 P CB -0.058 31.630 31.700 -0.019 0.000 0.792 69 R N -1.439 119.053 120.500 -0.013 0.000 2.120 69 R HA -0.184 4.140 4.340 -0.027 0.000 0.234 69 R C 2.126 178.371 176.300 -0.093 0.000 1.123 69 R CA 1.502 57.548 56.100 -0.090 0.000 0.975 69 R CB -1.386 28.800 30.300 -0.190 0.000 0.866 69 R HN 0.288 nan 8.270 nan 0.000 0.446 70 H N 0.064 119.139 119.070 0.009 0.000 2.293 70 H HA -0.091 4.449 4.556 -0.025 0.000 0.300 70 H C 1.945 177.250 175.328 -0.038 0.000 1.082 70 H CA 1.841 57.864 56.048 -0.041 0.000 1.308 70 H CB -0.450 29.245 29.762 -0.112 0.000 1.375 70 H HN 0.189 nan 8.280 nan 0.000 0.495 71 F N 0.926 120.955 119.950 0.131 0.000 2.095 71 F HA -0.190 4.321 4.527 -0.028 0.000 0.298 71 F C 2.795 178.631 175.800 0.059 0.000 1.104 71 F CA 0.981 59.024 58.000 0.072 0.000 1.232 71 F CB -0.751 38.268 39.000 0.031 0.000 0.987 71 F HN 0.037 nan 8.300 nan 0.000 0.475 72 I N 0.056 120.761 120.570 0.225 0.000 2.118 72 I HA -0.405 3.749 4.170 -0.027 0.000 0.241 72 I C 1.970 178.162 176.117 0.124 0.000 1.070 72 I CA 2.083 63.459 61.300 0.126 0.000 1.327 72 I CB -0.689 37.345 38.000 0.057 0.000 1.034 72 I HN 0.257 nan 8.210 nan 0.000 0.405 73 N N 0.845 119.617 118.700 0.121 0.000 2.109 73 N HA -0.099 4.625 4.740 -0.027 0.000 0.188 73 N C 1.985 177.693 175.510 0.331 0.000 1.034 73 N CA 1.078 54.243 53.050 0.191 0.000 0.846 73 N CB -0.105 38.400 38.487 0.029 0.000 1.010 73 N HN 0.242 nan 8.380 nan 0.000 0.425 74 I N 1.205 121.952 120.570 0.295 0.000 2.264 74 I HA -0.248 3.906 4.170 -0.027 0.000 0.248 74 I C 2.318 178.495 176.117 0.099 0.000 1.111 74 I CA 1.126 62.534 61.300 0.180 0.000 1.382 74 I CB -0.232 37.805 38.000 0.061 0.000 1.060 74 I HN 0.118 nan 8.210 nan 0.000 0.418 75 R N 0.237 120.816 120.500 0.133 0.000 2.075 75 R HA -0.135 4.189 4.340 -0.027 0.000 0.232 75 R C 2.486 178.834 176.300 0.081 0.000 1.126 75 R CA 1.122 57.288 56.100 0.109 0.000 0.963 75 R CB -0.309 30.072 30.300 0.135 0.000 0.858 75 R HN 0.292 nan 8.270 nan 0.000 0.435 76 R N 0.860 121.420 120.500 0.100 0.000 2.080 76 R HA -0.145 4.178 4.340 -0.027 0.000 0.236 76 R C 1.623 177.956 176.300 0.055 0.000 1.137 76 R CA 1.514 57.664 56.100 0.085 0.000 0.943 76 R CB 0.013 30.382 30.300 0.116 0.000 0.846 76 R HN 0.112 nan 8.270 nan 0.000 0.431 77 E N 0.212 120.439 120.200 0.044 0.000 2.409 77 E HA -0.072 4.261 4.350 -0.027 0.000 0.198 77 E C 0.275 176.825 176.600 -0.083 0.000 1.024 77 E CA 0.674 57.038 56.400 -0.060 0.000 0.861 77 E CB 0.197 29.756 29.700 -0.235 0.000 0.788 77 E HN 0.379 nan 8.360 nan 0.000 0.521 78 L N 1.462 122.662 121.223 -0.038 0.000 2.784 78 L HA 0.237 4.561 4.340 -0.027 0.000 0.241 78 L C -0.230 176.641 176.870 0.002 0.000 1.352 78 L CA -0.376 54.445 54.840 -0.032 0.000 0.911 78 L CB 0.600 42.638 42.059 -0.035 0.000 1.227 78 L HN -0.351 nan 8.230 nan 0.000 0.501 79 K N 1.249 121.652 120.400 0.004 0.000 2.395 79 K HA 0.288 4.592 4.320 -0.027 0.000 0.283 79 K C 1.126 177.737 176.600 0.017 0.000 1.068 79 K CA 0.798 57.095 56.287 0.016 0.000 1.039 79 K CB 0.606 33.114 32.500 0.014 0.000 0.924 79 K HN 0.634 nan 8.250 nan 0.000 0.468 80 G N 3.313 112.129 108.800 0.027 0.000 2.490 80 G HA2 -0.270 3.674 3.960 -0.027 0.000 0.214 80 G HA3 -0.270 3.674 3.960 -0.027 0.000 0.214 80 G C -0.232 174.690 174.900 0.036 0.000 1.151 80 G CA -0.516 44.602 45.100 0.029 0.000 0.684 80 G HN 0.512 nan 8.290 nan 0.000 0.518 81 K N 1.795 122.214 120.400 0.031 0.000 2.298 81 K HA 0.429 4.732 4.320 -0.027 0.000 0.280 81 K C 0.060 176.689 176.600 0.049 0.000 1.032 81 K CA -0.156 56.154 56.287 0.038 0.000 0.958 81 K CB 1.468 33.982 32.500 0.024 0.000 0.978 81 K HN 0.459 nan 8.250 nan 0.000 0.472 82 E N 2.063 122.302 120.200 0.065 0.000 2.313 82 E HA 0.176 4.510 4.350 -0.027 0.000 0.272 82 E C -1.388 175.253 176.600 0.068 0.000 1.038 82 E CA -0.579 55.869 56.400 0.080 0.000 0.863 82 E CB 1.595 31.355 29.700 0.100 0.000 1.060 82 E HN 0.249 nan 8.360 nan 0.000 0.402 83 V N 6.401 126.374 119.914 0.100 0.000 2.448 83 V HA 0.430 4.534 4.120 -0.027 0.000 0.295 83 V C -1.052 175.145 176.094 0.170 0.000 1.025 83 V CA -0.548 61.802 62.300 0.084 0.000 0.859 83 V CB 1.053 32.906 31.823 0.050 0.000 0.988 83 V HN 0.589 nan 8.190 nan 0.000 0.431 84 L N 6.812 128.081 121.223 0.077 0.000 2.322 84 L HA 0.592 4.915 4.340 -0.027 0.000 0.281 84 L C -0.244 176.658 176.870 0.053 0.000 1.014 84 L CA -0.720 54.183 54.840 0.104 0.000 0.815 84 L CB 1.823 43.881 42.059 -0.002 0.000 1.247 84 L HN 0.820 nan 8.230 nan 0.000 0.421 85 D N 2.370 122.856 120.400 0.144 0.000 2.539 85 D HA 0.112 4.736 4.640 -0.027 0.000 0.276 85 D C 0.743 177.007 176.300 -0.059 0.000 1.206 85 D CA -0.599 53.393 54.000 -0.013 0.000 1.081 85 D CB 0.935 41.735 40.800 -0.001 0.000 1.142 85 D HN 0.305 nan 8.370 nan 0.000 0.595 86 K N -0.758 119.529 120.400 -0.188 0.000 2.032 86 K HA -0.122 4.182 4.320 -0.027 0.000 0.209 86 K C 2.013 178.457 176.600 -0.260 0.000 1.048 86 K CA 1.146 57.242 56.287 -0.320 0.000 0.927 86 K CB -0.153 31.996 32.500 -0.585 0.000 0.712 86 K HN 0.428 nan 8.250 nan 0.000 0.441 87 I N 1.548 121.955 120.570 -0.273 0.000 2.099 87 I HA -0.322 3.832 4.170 -0.027 0.000 0.239 87 I C 2.443 178.345 176.117 -0.358 0.000 1.066 87 I CA 1.470 62.524 61.300 -0.410 0.000 1.324 87 I CB -1.165 36.327 38.000 -0.847 0.000 1.037 87 I HN 0.249 nan 8.210 nan 0.000 0.401 88 L N 0.119 121.194 121.223 -0.247 0.000 2.127 88 L HA -0.230 4.093 4.340 -0.027 0.000 0.211 88 L C 2.689 179.490 176.870 -0.115 0.000 1.089 88 L CA 0.840 55.596 54.840 -0.140 0.000 0.757 88 L CB -0.668 41.394 42.059 0.005 0.000 0.899 88 L HN 0.271 nan 8.230 nan 0.000 0.434 89 L N 0.206 121.372 121.223 -0.095 0.000 1.976 89 L HA -0.210 4.114 4.340 -0.027 0.000 0.209 89 L C 2.380 179.169 176.870 -0.135 0.000 1.071 89 L CA 1.791 56.599 54.840 -0.053 0.000 0.746 89 L CB -0.513 41.552 42.059 0.009 0.000 0.890 89 L HN 0.063 nan 8.230 nan 0.000 0.432 90 L N -1.058 120.009 121.223 -0.261 0.000 2.042 90 L HA -0.262 4.061 4.340 -0.027 0.000 0.210 90 L C 2.599 178.833 176.870 -1.060 0.000 1.076 90 L CA 1.423 55.932 54.840 -0.552 0.000 0.749 90 L CB -0.656 41.093 42.059 -0.516 0.000 0.893 90 L HN 0.331 nan 8.230 nan 0.000 0.432 91 L N -0.598 120.187 121.223 -0.729 0.000 2.079 91 L HA -0.229 4.095 4.340 -0.027 0.000 0.210 91 L C 2.602 179.323 176.870 -0.249 0.000 1.081 91 L CA 1.297 55.824 54.840 -0.521 0.000 0.752 91 L CB -0.476 41.434 42.059 -0.248 0.000 0.896 91 L HN 0.337 nan 8.230 nan 0.000 0.433 92 E N 0.086 120.194 120.200 -0.152 0.000 2.106 92 E HA -0.193 4.141 4.350 -0.027 0.000 0.192 92 E C 2.278 178.896 176.600 0.031 0.000 0.984 92 E CA 1.063 57.457 56.400 -0.011 0.000 0.806 92 E CB -0.031 29.715 29.700 0.075 0.000 0.750 92 E HN 0.519 nan 8.360 nan 0.000 0.458 93 I N 0.668 121.240 120.570 0.003 0.000 2.179 93 I HA -0.265 3.889 4.170 -0.027 0.000 0.242 93 I C 2.054 178.409 176.117 0.396 0.000 1.088 93 I CA 0.934 62.343 61.300 0.182 0.000 1.357 93 I CB -0.269 37.842 38.000 0.185 0.000 1.051 93 I HN 0.034 nan 8.210 nan 0.000 0.409 94 F N 1.224 121.270 119.950 0.159 0.000 2.134 94 F HA -0.186 4.325 4.527 -0.028 0.000 0.299 94 F C 2.701 178.567 175.800 0.111 0.000 1.097 94 F CA 0.855 58.938 58.000 0.139 0.000 1.264 94 F CB -1.753 37.313 39.000 0.111 0.000 1.001 94 F HN 0.043 nan 8.300 nan 0.000 0.479 95 A N 0.461 123.429 122.820 0.247 0.000 1.908 95 A HA -0.174 4.130 4.320 -0.027 0.000 0.218 95 A C 2.353 179.985 177.584 0.079 0.000 1.181 95 A CA 1.485 53.599 52.037 0.127 0.000 0.627 95 A CB -1.246 17.796 19.000 0.071 0.000 0.818 95 A HN 0.394 nan 8.150 nan 0.000 0.445 96 L N -1.897 119.365 121.223 0.065 0.000 2.265 96 L HA -0.200 4.124 4.340 -0.027 0.000 0.215 96 L C 2.227 178.989 176.870 -0.180 0.000 1.117 96 L CA 1.433 56.231 54.840 -0.069 0.000 0.782 96 L CB -0.334 41.655 42.059 -0.117 0.000 0.914 96 L HN 0.551 nan 8.230 nan 0.000 0.441 97 H N -1.616 117.472 119.070 0.030 0.000 2.615 97 H HA 0.297 4.835 4.556 -0.030 0.000 0.275 97 H C 1.063 176.377 175.328 -0.024 0.000 0.981 97 H CA 0.254 56.295 56.048 -0.011 0.000 1.252 97 H CB 0.263 30.017 29.762 -0.014 0.000 1.447 97 H HN 0.182 nan 8.280 nan 0.000 0.498 98 A N 1.105 123.993 122.820 0.114 0.000 2.515 98 A HA 0.324 4.628 4.320 -0.027 0.000 0.263 98 A C 1.592 179.183 177.584 0.013 0.000 1.096 98 A CA 0.665 52.730 52.037 0.048 0.000 0.769 98 A CB -0.222 18.814 19.000 0.059 0.000 1.040 98 A HN 0.592 nan 8.150 nan 0.000 0.505 99 G N 1.483 110.279 108.800 -0.007 0.000 2.709 99 G HA2 0.210 4.154 3.960 -0.027 0.000 0.208 99 G HA3 0.210 4.154 3.960 -0.027 0.000 0.208 99 G C 0.853 175.730 174.900 -0.039 0.000 1.129 99 G CA 0.741 45.826 45.100 -0.026 0.000 0.793 99 G HN 1.115 nan 8.290 nan 0.000 0.524 100 S N 0.242 115.919 115.700 -0.038 0.000 2.523 100 S HA 0.268 4.722 4.470 -0.027 0.000 0.275 100 S C 1.181 175.759 174.600 -0.036 0.000 1.281 100 S CA -0.163 58.007 58.200 -0.050 0.000 1.050 100 S CB 2.177 65.349 63.200 -0.046 0.000 0.937 100 S HN 0.310 nan 8.310 nan 0.000 0.492 101 K N 2.081 122.452 120.400 -0.048 0.000 2.089 101 K HA -0.264 4.040 4.320 -0.027 0.000 0.210 101 K C 1.959 178.542 176.600 -0.028 0.000 1.048 101 K CA 2.034 58.296 56.287 -0.042 0.000 0.926 101 K CB -0.287 32.177 32.500 -0.061 0.000 0.714 101 K HN 0.889 nan 8.250 nan 0.000 0.448 102 E N -0.282 119.901 120.200 -0.028 0.000 2.085 102 E HA -0.213 4.121 4.350 -0.027 0.000 0.194 102 E C 1.789 178.394 176.600 0.009 0.000 0.994 102 E CA 1.151 57.547 56.400 -0.007 0.000 0.801 102 E CB -0.149 29.554 29.700 0.006 0.000 0.743 102 E HN 0.474 nan 8.360 nan 0.000 0.453 103 A N 1.183 124.007 122.820 0.006 0.000 1.898 103 A HA -0.167 4.137 4.320 -0.027 0.000 0.216 103 A C 2.029 179.632 177.584 0.032 0.000 1.181 103 A CA 1.497 53.541 52.037 0.013 0.000 0.620 103 A CB -0.295 18.701 19.000 -0.008 0.000 0.819 103 A HN 0.139 nan 8.150 nan 0.000 0.442 104 K N -0.729 119.683 120.400 0.020 0.000 2.097 104 K HA -0.074 4.230 4.320 -0.027 0.000 0.206 104 K C 2.043 178.656 176.600 0.022 0.000 1.049 104 K CA 1.693 57.995 56.287 0.025 0.000 0.933 104 K CB -0.283 32.221 32.500 0.006 0.000 0.717 104 K HN 0.510 nan 8.250 nan 0.000 0.442 105 M N 0.476 120.083 119.600 0.011 0.000 2.229 105 M HA -0.149 4.315 4.480 -0.027 0.000 0.264 105 M C 2.041 178.353 176.300 0.019 0.000 1.063 105 M CA 1.253 56.556 55.300 0.005 0.000 1.114 105 M CB -0.144 32.453 32.600 -0.005 0.000 1.387 105 M HN 0.085 nan 8.290 nan 0.000 0.420 106 Q N 0.454 120.276 119.800 0.037 0.000 2.167 106 Q HA -0.039 4.285 4.340 -0.027 0.000 0.202 106 Q C 1.962 178.010 176.000 0.080 0.000 0.970 106 Q CA 1.383 57.221 55.803 0.058 0.000 0.855 106 Q CB -0.250 28.530 28.738 0.070 0.000 0.911 106 Q HN 0.609 nan 8.270 nan 0.000 0.438 107 I N 0.160 120.784 120.570 0.089 0.000 2.333 107 I HA -0.192 3.962 4.170 -0.027 0.000 0.246 107 I C 2.408 178.559 176.117 0.057 0.000 1.106 107 I CA 0.768 62.133 61.300 0.109 0.000 1.411 107 I CB -0.183 37.897 38.000 0.133 0.000 1.082 107 I HN 0.199 nan 8.210 nan 0.000 0.420 108 E N 0.942 121.160 120.200 0.030 0.000 2.031 108 E HA -0.272 4.062 4.350 -0.027 0.000 0.193 108 E C 2.206 178.798 176.600 -0.013 0.000 0.994 108 E CA 1.323 57.721 56.400 -0.003 0.000 0.800 108 E CB -0.054 29.633 29.700 -0.022 0.000 0.752 108 E HN 0.221 nan 8.360 nan 0.000 0.447 109 L N 1.043 122.263 121.223 -0.005 0.000 1.997 109 L HA -0.248 4.076 4.340 -0.027 0.000 0.216 109 L C 2.226 179.111 176.870 0.025 0.000 1.074 109 L CA 2.504 57.343 54.840 -0.003 0.000 0.763 109 L CB -0.904 41.161 42.059 0.010 0.000 0.890 109 L HN 0.148 nan 8.230 nan 0.000 0.434 110 A N -1.033 121.816 122.820 0.047 0.000 1.930 110 A HA -0.196 4.107 4.320 -0.027 0.000 0.217 110 A C 2.436 180.066 177.584 0.077 0.000 1.175 110 A CA 1.644 53.721 52.037 0.066 0.000 0.627 110 A CB -0.511 18.532 19.000 0.071 0.000 0.815 110 A HN 0.497 nan 8.150 nan 0.000 0.443 111 R N -0.643 119.888 120.500 0.050 0.000 2.081 111 R HA -0.016 4.307 4.340 -0.027 0.000 0.235 111 R C 2.056 178.416 176.300 0.099 0.000 1.131 111 R CA 1.384 57.522 56.100 0.062 0.000 0.960 111 R CB -0.430 29.886 30.300 0.026 0.000 0.856 111 R HN 0.516 nan 8.270 nan 0.000 0.436 112 L N 0.645 121.895 121.223 0.044 0.000 2.017 112 L HA -0.202 4.122 4.340 -0.027 0.000 0.208 112 L C 2.220 179.182 176.870 0.152 0.000 1.073 112 L CA 1.496 56.362 54.840 0.043 0.000 0.745 112 L CB -0.339 41.653 42.059 -0.112 0.000 0.894 112 L HN 0.140 nan 8.230 nan 0.000 0.432 113 K N -1.170 119.295 120.400 0.109 0.000 2.280 113 K HA -0.206 4.098 4.320 -0.027 0.000 0.202 113 K C 1.894 178.575 176.600 0.134 0.000 1.047 113 K CA 1.189 57.542 56.287 0.111 0.000 0.942 113 K CB -0.061 32.495 32.500 0.092 0.000 0.739 113 K HN 0.225 nan 8.250 nan 0.000 0.457 114 Y N 1.181 121.487 120.300 0.009 0.000 2.448 114 Y HA -0.010 4.524 4.550 -0.026 0.000 0.289 114 Y C 2.087 177.948 175.900 -0.066 0.000 1.114 114 Y CA 0.805 58.886 58.100 -0.031 0.000 1.235 114 Y CB 0.485 38.912 38.460 -0.055 0.000 1.045 114 Y HN -0.045 nan 8.280 nan 0.000 0.554 115 E N -0.204 120.025 120.200 0.048 0.000 2.122 115 E HA -0.112 4.222 4.350 -0.027 0.000 0.190 115 E C 2.146 178.689 176.600 -0.095 0.000 0.977 115 E CA 0.464 56.852 56.400 -0.019 0.000 0.820 115 E CB -0.492 29.331 29.700 0.205 0.000 0.770 115 E HN 0.402 nan 8.360 nan 0.000 0.462 116 L N 1.684 122.909 121.223 0.002 0.000 2.030 116 L HA -0.204 4.119 4.340 -0.027 0.000 0.222 116 L C -1.010 175.779 176.870 -0.134 0.000 1.082 116 L CA 2.375 57.170 54.840 -0.076 0.000 0.785 116 L CB -1.513 40.569 42.059 0.038 0.000 0.895 116 L HN 0.074 nan 8.230 nan 0.000 0.439 117 P HA -0.098 nan 4.420 nan 0.000 0.216 117 P C 2.193 179.408 177.300 -0.142 0.000 1.153 117 P CA 1.476 64.498 63.100 -0.129 0.000 0.844 117 P CB -0.044 31.564 31.700 -0.153 0.000 0.787 118 I N -1.094 119.365 120.570 -0.185 0.000 2.264 118 I HA -0.231 3.923 4.170 -0.027 0.000 0.248 118 I C 2.162 178.204 176.117 -0.125 0.000 1.111 118 I CA 1.593 62.803 61.300 -0.150 0.000 1.382 118 I CB -0.491 37.386 38.000 -0.204 0.000 1.060 118 I HN -0.095 nan 8.210 nan 0.000 0.418 119 I N 0.175 120.643 120.570 -0.170 0.000 2.480 119 I HA -0.183 3.971 4.170 -0.027 0.000 0.251 119 I C 2.432 178.465 176.117 -0.141 0.000 1.124 119 I CA 0.910 62.102 61.300 -0.180 0.000 1.444 119 I CB -0.304 37.504 38.000 -0.320 0.000 1.098 119 I HN 0.086 nan 8.210 nan 0.000 0.428 120 K N 0.833 121.153 120.400 -0.134 0.000 2.097 120 K HA -0.242 4.061 4.320 -0.027 0.000 0.206 120 K C 1.993 178.550 176.600 -0.070 0.000 1.049 120 K CA 1.519 57.750 56.287 -0.094 0.000 0.933 120 K CB -0.093 32.359 32.500 -0.080 0.000 0.717 120 K HN 0.237 nan 8.250 nan 0.000 0.442 121 E N 0.567 120.726 120.200 -0.070 0.000 2.065 121 E HA -0.135 4.199 4.350 -0.027 0.000 0.201 121 E C 0.244 176.815 176.600 -0.047 0.000 1.016 121 E CA 1.512 57.879 56.400 -0.054 0.000 0.818 121 E CB 0.008 29.677 29.700 -0.052 0.000 0.749 121 E HN 0.175 nan 8.360 nan 0.000 0.453 143 E N 1.444 121.643 120.200 -0.002 0.000 2.058 143 E HA -0.179 4.155 4.350 -0.027 0.000 0.194 143 E C 2.071 178.692 176.600 0.035 0.000 0.997 143 E CA 1.859 58.264 56.400 0.009 0.000 0.801 143 E CB -0.168 29.538 29.700 0.009 0.000 0.746 143 E HN 0.565 nan 8.360 nan 0.000 0.450 144 S N 0.457 116.180 115.700 0.039 0.000 2.383 144 S HA -0.160 4.294 4.470 -0.027 0.000 0.229 144 S C 2.117 176.792 174.600 0.124 0.000 1.030 144 S CA 1.595 59.833 58.200 0.063 0.000 1.002 144 S CB -0.364 62.855 63.200 0.033 0.000 0.829 144 S HN 0.324 nan 8.310 nan 0.000 0.467 145 T N 2.708 117.326 114.554 0.107 0.000 2.737 145 T HA 0.023 4.357 4.350 -0.027 0.000 0.265 145 T C 1.763 176.595 174.700 0.221 0.000 1.038 145 T CA 0.825 63.044 62.100 0.198 0.000 1.144 145 T CB -0.274 68.636 68.868 0.071 0.000 0.866 145 T HN 0.201 nan 8.240 nan 0.000 0.434 146 I N 1.926 122.523 120.570 0.045 0.000 2.091 146 I HA -0.192 3.962 4.170 -0.027 0.000 0.239 146 I C 2.313 178.502 176.117 0.121 0.000 1.061 146 I CA 1.653 62.963 61.300 0.017 0.000 1.317 146 I CB -1.073 36.916 38.000 -0.019 0.000 1.031 146 I HN 0.324 nan 8.210 nan 0.000 0.401 147 K N -0.099 120.374 120.400 0.121 0.000 2.074 147 K HA -0.251 4.052 4.320 -0.027 0.000 0.209 147 K C 2.158 178.868 176.600 0.184 0.000 1.048 147 K CA 1.760 58.121 56.287 0.124 0.000 0.926 147 K CB -0.517 32.047 32.500 0.107 0.000 0.713 147 K HN 0.215 nan 8.250 nan 0.000 0.444 148 F N 0.891 120.910 119.950 0.115 0.000 2.084 148 F HA -0.210 4.300 4.527 -0.028 0.000 0.296 148 F C 1.945 177.829 175.800 0.141 0.000 1.111 148 F CA 1.254 59.326 58.000 0.119 0.000 1.224 148 F CB -0.583 38.499 39.000 0.136 0.000 0.991 148 F HN -0.064 nan 8.300 nan 0.000 0.471 149 Y N 1.325 121.489 120.300 -0.227 0.000 2.114 149 Y HA -0.253 4.280 4.550 -0.028 0.000 0.282 149 Y C 2.516 178.281 175.900 -0.226 0.000 1.165 149 Y CA 2.070 59.989 58.100 -0.301 0.000 1.148 149 Y CB -0.899 37.501 38.460 -0.099 0.000 0.972 149 Y HN 0.084 nan 8.280 nan 0.000 0.504 150 K N -0.223 120.204 120.400 0.045 0.000 2.009 150 K HA -0.202 4.102 4.320 -0.027 0.000 0.210 150 K C 2.176 178.745 176.600 -0.051 0.000 1.049 150 K CA 1.684 57.973 56.287 0.004 0.000 0.929 150 K CB -0.289 32.227 32.500 0.027 0.000 0.714 150 K HN 0.301 nan 8.250 nan 0.000 0.440 151 R N 0.466 120.928 120.500 -0.062 0.000 2.096 151 R HA -0.144 4.179 4.340 -0.027 0.000 0.235 151 R C 2.423 178.640 176.300 -0.139 0.000 1.127 151 R CA 1.320 57.380 56.100 -0.066 0.000 0.968 151 R CB -0.216 30.083 30.300 -0.003 0.000 0.861 151 R HN 0.072 nan 8.270 nan 0.000 0.440 152 R N 1.125 121.446 120.500 -0.299 0.000 2.075 152 R HA 0.021 4.345 4.340 -0.027 0.000 0.226 152 R C 2.048 178.223 176.300 -0.209 0.000 1.114 152 R CA 1.012 56.910 56.100 -0.337 0.000 0.972 152 R CB -0.297 29.602 30.300 -0.669 0.000 0.869 152 R HN 0.129 nan 8.270 nan 0.000 0.437 153 I N 1.049 121.512 120.570 -0.177 0.000 2.208 153 I HA -0.325 3.829 4.170 -0.027 0.000 0.245 153 I C 1.415 177.495 176.117 -0.061 0.000 1.097 153 I CA 1.359 62.601 61.300 -0.096 0.000 1.363 153 I CB -0.363 37.606 38.000 -0.052 0.000 1.051 153 I HN 0.257 nan 8.210 nan 0.000 0.413 154 N N 0.829 119.496 118.700 -0.055 0.000 2.120 154 N HA -0.210 4.514 4.740 -0.027 0.000 0.188 154 N C 1.764 177.254 175.510 -0.034 0.000 1.024 154 N CA 1.215 54.245 53.050 -0.033 0.000 0.852 154 N CB -0.350 38.123 38.487 -0.024 0.000 1.003 154 N HN 0.297 nan 8.380 nan 0.000 0.424 155 K N 0.823 121.195 120.400 -0.047 0.000 2.026 155 K HA 0.019 4.323 4.320 -0.027 0.000 0.208 155 K C 2.010 178.588 176.600 -0.037 0.000 1.048 155 K CA 0.766 57.030 56.287 -0.039 0.000 0.929 155 K CB -0.162 32.311 32.500 -0.045 0.000 0.713 155 K HN 0.053 nan 8.250 nan 0.000 0.439 156 L N 0.226 121.420 121.223 -0.050 0.000 2.046 156 L HA -0.203 4.120 4.340 -0.027 0.000 0.208 156 L C 2.546 179.402 176.870 -0.022 0.000 1.077 156 L CA 1.382 56.198 54.840 -0.039 0.000 0.747 156 L CB -0.286 41.743 42.059 -0.050 0.000 0.896 156 L HN 0.311 nan 8.230 nan 0.000 0.432 157 M N -0.814 118.775 119.600 -0.019 0.000 2.117 157 M HA -0.221 4.243 4.480 -0.027 0.000 0.262 157 M C 2.267 178.565 176.300 -0.003 0.000 1.065 157 M CA 1.713 57.009 55.300 -0.007 0.000 1.114 157 M CB -0.296 32.301 32.600 -0.006 0.000 1.361 157 M HN 0.115 nan 8.290 nan 0.000 0.408 158 K N -0.096 120.300 120.400 -0.007 0.000 2.057 158 K HA -0.126 4.178 4.320 -0.027 0.000 0.206 158 K C 1.898 178.498 176.600 -0.000 0.000 1.050 158 K CA 0.987 57.273 56.287 -0.001 0.000 0.935 158 K CB -0.161 32.337 32.500 -0.003 0.000 0.715 158 K HN 0.338 nan 8.250 nan 0.000 0.439 159 E N 1.190 121.386 120.200 -0.008 0.000 2.051 159 E HA -0.174 4.160 4.350 -0.027 0.000 0.192 159 E C 2.219 178.815 176.600 -0.006 0.000 0.991 159 E CA 1.040 57.433 56.400 -0.012 0.000 0.799 159 E CB -0.298 29.389 29.700 -0.021 0.000 0.748 159 E HN 0.283 nan 8.360 nan 0.000 0.449 160 L N 0.840 122.062 121.223 -0.002 0.000 2.046 160 L HA -0.208 4.116 4.340 -0.027 0.000 0.208 160 L C 2.645 179.527 176.870 0.020 0.000 1.077 160 L CA 1.250 56.095 54.840 0.009 0.000 0.747 160 L CB -0.331 41.735 42.059 0.011 0.000 0.896 160 L HN 0.099 nan 8.230 nan 0.000 0.432 161 E N 0.332 120.542 120.200 0.017 0.000 2.085 161 E HA -0.228 4.106 4.350 -0.027 0.000 0.194 161 E C 2.225 178.847 176.600 0.036 0.000 0.994 161 E CA 1.819 58.234 56.400 0.024 0.000 0.801 161 E CB -0.130 29.580 29.700 0.017 0.000 0.743 161 E HN 0.460 nan 8.360 nan 0.000 0.453 162 S N -0.522 115.199 115.700 0.034 0.000 2.414 162 S HA -0.033 4.421 4.470 -0.027 0.000 0.227 162 S C 2.163 176.815 174.600 0.086 0.000 1.022 162 S CA 0.763 58.995 58.200 0.054 0.000 0.958 162 S CB -0.467 62.756 63.200 0.038 0.000 0.797 162 S HN 0.338 nan 8.310 nan 0.000 0.493 163 I N 2.007 122.609 120.570 0.052 0.000 2.179 163 I HA -0.188 3.965 4.170 -0.027 0.000 0.242 163 I C 2.819 179.019 176.117 0.138 0.000 1.088 163 I CA 1.675 63.012 61.300 0.062 0.000 1.357 163 I CB -0.327 37.677 38.000 0.006 0.000 1.051 163 I HN 0.387 nan 8.210 nan 0.000 0.409 164 K N 1.573 122.031 120.400 0.095 0.000 2.044 164 K HA -0.220 4.084 4.320 -0.027 0.000 0.210 164 K C 2.099 178.759 176.600 0.100 0.000 1.049 164 K CA 1.751 58.092 56.287 0.091 0.000 0.927 164 K CB -0.157 32.377 32.500 0.057 0.000 0.713 164 K HN 0.271 nan 8.250 nan 0.000 0.443 165 I N 0.392 121.021 120.570 0.097 0.000 2.179 165 I HA -0.254 3.899 4.170 -0.027 0.000 0.242 165 I C 2.314 178.495 176.117 0.106 0.000 1.088 165 I CA 1.181 62.530 61.300 0.082 0.000 1.357 165 I CB -0.377 37.665 38.000 0.070 0.000 1.051 165 I HN 0.180 nan 8.210 nan 0.000 0.409 166 F N 2.124 122.080 119.950 0.009 0.000 2.087 166 F HA -0.316 4.195 4.527 -0.027 0.000 0.299 166 F C 2.475 178.283 175.800 0.014 0.000 1.100 166 F CA 1.894 59.900 58.000 0.009 0.000 1.226 166 F CB -0.199 38.805 39.000 0.007 0.000 0.983 166 F HN -0.136 nan 8.300 nan 0.000 0.479 167 K N 0.081 120.622 120.400 0.235 0.000 2.026 167 K HA -0.204 4.100 4.320 -0.027 0.000 0.208 167 K C 1.942 178.542 176.600 -0.001 0.000 1.048 167 K CA 2.072 58.442 56.287 0.139 0.000 0.929 167 K CB -0.294 32.309 32.500 0.171 0.000 0.713 167 K HN 0.431 nan 8.250 nan 0.000 0.439 168 E N 0.490 120.691 120.200 0.002 0.000 2.150 168 E HA -0.153 4.181 4.350 -0.027 0.000 0.193 168 E C 1.590 178.151 176.600 -0.066 0.000 0.985 168 E CA 0.785 57.174 56.400 -0.019 0.000 0.814 168 E CB 0.111 29.811 29.700 -0.001 0.000 0.752 168 E HN 0.129 nan 8.360 nan 0.000 0.466 169 K N 1.321 121.652 120.400 -0.116 0.000 2.417 169 K HA 0.023 4.327 4.320 -0.027 0.000 0.196 169 K C -0.111 176.341 176.600 -0.247 0.000 1.023 169 K CA 0.049 56.245 56.287 -0.152 0.000 1.122 169 K CB 0.402 32.821 32.500 -0.136 0.000 0.850 169 K HN 0.055 nan 8.250 nan 0.000 0.521 170 S N -0.743 114.785 115.700 -0.287 0.000 2.671 170 S HA 0.531 4.985 4.470 -0.027 0.000 0.299 170 S C -0.142 174.372 174.600 -0.142 0.000 1.116 170 S CA -1.075 56.938 58.200 -0.313 0.000 0.912 170 S CB 1.417 64.250 63.200 -0.613 0.000 1.130 170 S HN 0.077 nan 8.310 nan 0.000 0.501 171 I N 0.789 121.302 120.570 -0.095 0.000 2.664 171 I HA 0.291 4.445 4.170 -0.027 0.000 0.308 171 I C 0.310 176.431 176.117 0.006 0.000 0.984 171 I CA -0.847 60.432 61.300 -0.034 0.000 1.213 171 I CB 1.248 39.233 38.000 -0.026 0.000 1.379 171 I HN 0.757 nan 8.210 nan 0.000 0.501 172 E N 2.924 123.139 120.200 0.025 0.000 1.909 172 E HA -0.033 4.301 4.350 -0.027 0.000 0.253 172 E C 0.881 177.519 176.600 0.063 0.000 1.268 172 E CA -0.148 56.287 56.400 0.058 0.000 0.999 172 E CB 0.102 29.832 29.700 0.051 0.000 1.072 172 E HN 0.609 nan 8.360 nan 0.000 0.428 173 S N 2.891 118.635 115.700 0.074 0.000 2.344 173 S HA -0.229 4.225 4.470 -0.027 0.000 0.217 173 S C 0.763 175.404 174.600 0.068 0.000 1.033 173 S CA 0.270 58.508 58.200 0.063 0.000 1.017 173 S CB -0.206 63.035 63.200 0.067 0.000 0.941 173 S HN 0.584 nan 8.310 nan 0.000 0.430 174 N N 2.090 120.848 118.700 0.097 0.000 2.642 174 N HA -0.114 4.610 4.740 -0.027 0.000 0.269 174 N C -0.589 174.960 175.510 0.065 0.000 1.073 174 N CA 0.637 53.760 53.050 0.123 0.000 0.748 174 N CB -1.137 37.445 38.487 0.159 0.000 0.894 174 N HN 0.642 nan 8.380 nan 0.000 0.548 175 K N 0.724 121.138 120.400 0.023 0.000 2.402 175 K HA 0.027 4.331 4.320 -0.027 0.000 0.265 175 K C 1.099 177.710 176.600 0.019 0.000 0.978 175 K CA 0.207 56.500 56.287 0.010 0.000 0.913 175 K CB 0.697 33.188 32.500 -0.015 0.000 0.954 175 K HN 0.299 nan 8.250 nan 0.000 0.511 176 R N 0.678 121.184 120.500 0.011 0.000 2.527 176 R HA 0.288 4.612 4.340 -0.027 0.000 0.243 176 R C -0.149 176.153 176.300 0.003 0.000 1.206 176 R CA -0.775 55.332 56.100 0.011 0.000 1.134 176 R CB 0.503 30.808 30.300 0.008 0.000 1.347 176 R HN 0.564 nan 8.270 nan 0.000 0.580 177 N N 0.202 118.903 118.700 0.002 0.000 2.260 177 N HA 0.053 4.777 4.740 -0.027 0.000 0.293 177 N C -0.080 175.426 175.510 -0.008 0.000 1.058 177 N CA -0.518 52.530 53.050 -0.005 0.000 0.824 177 N CB 1.733 40.219 38.487 -0.002 0.000 1.551 177 N HN 0.501 nan 8.380 nan 0.000 0.475 178 N N 1.501 120.194 118.700 -0.012 0.000 2.061 178 N HA -0.023 4.701 4.740 -0.027 0.000 0.193 178 N C -0.098 175.403 175.510 -0.015 0.000 1.030 178 N CA 1.522 54.564 53.050 -0.013 0.000 0.856 178 N CB 0.153 38.631 38.487 -0.016 0.000 1.023 178 N HN 0.596 nan 8.380 nan 0.000 0.424 179 I N 0.429 120.990 120.570 -0.016 0.000 2.441 179 I HA 0.317 4.471 4.170 -0.027 0.000 0.295 179 I C -2.302 173.806 176.117 -0.016 0.000 0.994 179 I CA -2.514 58.775 61.300 -0.018 0.000 1.144 179 I CB 2.038 40.026 38.000 -0.020 0.000 1.314 179 I HN -0.033 nan 8.210 nan 0.000 0.445 180 P HA 0.020 nan 4.420 nan 0.000 0.264 180 P C -0.926 176.366 177.300 -0.014 0.000 1.193 180 P CA -0.108 62.978 63.100 -0.023 0.000 0.763 180 P CB 0.378 32.052 31.700 -0.044 0.000 0.810 181 S N 3.150 118.847 115.700 -0.004 0.000 2.437 181 S HA 0.612 5.066 4.470 -0.027 0.000 0.305 181 S C -0.296 174.305 174.600 0.001 0.000 1.109 181 S CA -0.828 57.377 58.200 0.008 0.000 1.099 181 S CB 0.438 63.648 63.200 0.016 0.000 1.004 181 S HN 0.236 nan 8.310 nan 0.000 0.475 182 I N 3.072 123.646 120.570 0.008 0.000 2.354 182 I HA 0.415 4.569 4.170 -0.027 0.000 0.286 182 I C 0.802 176.925 176.117 0.009 0.000 1.007 182 I CA -0.696 60.601 61.300 -0.006 0.000 1.167 182 I CB 1.358 39.346 38.000 -0.021 0.000 1.320 182 I HN 0.897 nan 8.210 nan 0.000 0.458 183 G N 7.295 116.083 108.800 -0.019 0.000 2.370 183 G HA2 0.556 4.500 3.960 -0.027 0.000 0.272 183 G HA3 0.556 4.500 3.960 -0.027 0.000 0.272 183 G C -0.272 174.593 174.900 -0.058 0.000 1.208 183 G CA -0.442 44.633 45.100 -0.041 0.000 0.856 183 G HN 0.541 nan 8.290 nan 0.000 0.500 184 I N 2.673 123.209 120.570 -0.057 0.000 2.312 184 I HA 0.292 4.446 4.170 -0.027 0.000 0.291 184 I C 0.436 176.453 176.117 -0.167 0.000 1.031 184 I CA -0.574 60.685 61.300 -0.068 0.000 1.293 184 I CB 1.126 39.129 38.000 0.004 0.000 1.403 184 I HN 0.313 nan 8.210 nan 0.000 0.484 185 V N 2.988 122.772 119.914 -0.218 0.000 3.113 185 V HA 1.122 5.226 4.120 -0.027 0.000 0.316 185 V C 0.010 175.831 176.094 -0.455 0.000 1.125 185 V CA -0.491 61.552 62.300 -0.429 0.000 1.026 185 V CB 1.621 33.172 31.823 -0.453 0.000 1.080 185 V HN 0.992 nan 8.190 nan 0.000 0.444 186 G N -0.635 107.621 108.800 -0.906 0.000 2.333 186 G HA2 0.228 4.172 3.960 -0.027 0.000 0.330 186 G HA3 0.228 4.172 3.960 -0.027 0.000 0.330 186 G C -1.493 173.166 174.900 -0.402 0.000 1.465 186 G CA -0.795 44.026 45.100 -0.465 0.000 0.996 186 G HN 1.050 nan 8.290 nan 0.000 0.655 187 Y N 0.762 121.145 120.300 0.139 0.000 2.459 187 Y HA 0.377 4.909 4.550 -0.030 0.000 0.349 187 Y C 1.985 177.933 175.900 0.079 0.000 1.266 187 Y CA 1.132 59.347 58.100 0.192 0.000 1.483 187 Y CB 0.632 39.259 38.460 0.278 0.000 1.362 187 Y HN 0.704 nan 8.280 nan 0.000 0.628 188 T N -0.299 114.428 114.554 0.288 0.000 2.930 188 T HA 0.093 4.427 4.350 -0.027 0.000 0.306 188 T C 0.535 175.324 174.700 0.149 0.000 1.045 188 T CA 0.130 62.326 62.100 0.159 0.000 1.134 188 T CB 0.440 69.393 68.868 0.142 0.000 0.961 188 T HN 0.817 nan 8.240 nan 0.000 0.545 189 N N 0.186 118.935 118.700 0.081 0.000 2.909 189 N HA -0.268 4.456 4.740 -0.027 0.000 0.242 189 N C 1.129 176.664 175.510 0.041 0.000 0.975 189 N CA 1.454 54.532 53.050 0.046 0.000 0.921 189 N CB -1.570 36.937 38.487 0.034 0.000 1.112 189 N HN 0.845 nan 8.380 nan 0.000 0.581 190 S N -1.679 114.072 115.700 0.084 0.000 2.436 190 S HA 0.321 4.775 4.470 -0.027 0.000 0.228 190 S C 1.589 176.212 174.600 0.040 0.000 1.014 190 S CA 1.425 59.674 58.200 0.083 0.000 0.950 190 S CB 0.331 63.624 63.200 0.155 0.000 0.784 190 S HN 1.399 nan 8.310 nan 0.000 0.504 191 G N 0.868 109.686 108.800 0.030 0.000 2.164 191 G HA2 -0.166 3.778 3.960 -0.027 0.000 0.154 191 G HA3 -0.166 3.778 3.960 -0.027 0.000 0.154 191 G C 0.619 175.536 174.900 0.027 0.000 1.014 191 G CA 0.151 45.265 45.100 0.023 0.000 0.683 191 G HN 0.416 nan 8.290 nan 0.000 0.500 192 K N -0.083 120.325 120.400 0.014 0.000 2.015 192 K HA -0.147 4.157 4.320 -0.027 0.000 0.216 192 K C 2.601 179.234 176.600 0.054 0.000 1.052 192 K CA 2.257 58.546 56.287 0.003 0.000 0.937 192 K CB -0.360 32.106 32.500 -0.057 0.000 0.719 192 K HN 0.346 nan 8.250 nan 0.000 0.446 193 T N 0.753 115.340 114.554 0.055 0.000 2.674 193 T HA -0.126 4.207 4.350 -0.027 0.000 0.265 193 T C 2.115 176.888 174.700 0.121 0.000 1.039 193 T CA 1.673 63.834 62.100 0.101 0.000 1.150 193 T CB -0.304 68.608 68.868 0.072 0.000 0.864 193 T HN 0.176 nan 8.240 nan 0.000 0.427 194 S N 1.428 117.169 115.700 0.067 0.000 2.380 194 S HA -0.135 4.318 4.470 -0.027 0.000 0.229 194 S C 1.924 176.553 174.600 0.047 0.000 1.043 194 S CA 1.103 59.329 58.200 0.044 0.000 1.038 194 S CB -0.589 62.624 63.200 0.023 0.000 0.872 194 S HN 0.252 nan 8.310 nan 0.000 0.456 195 L N 0.845 122.105 121.223 0.063 0.000 2.005 195 L HA 0.056 4.380 4.340 -0.027 0.000 0.207 195 L C 1.953 178.868 176.870 0.075 0.000 1.072 195 L CA 1.632 56.506 54.840 0.056 0.000 0.744 195 L CB -1.007 41.087 42.059 0.058 0.000 0.895 195 L HN 0.294 nan 8.230 nan 0.000 0.433 196 F N 0.685 120.625 119.950 -0.017 0.000 2.115 196 F HA -0.322 4.186 4.527 -0.033 0.000 0.300 196 F C 2.265 178.044 175.800 -0.035 0.000 1.092 196 F CA 2.112 60.102 58.000 -0.016 0.000 1.245 196 F CB -0.499 38.495 39.000 -0.010 0.000 0.995 196 F HN 0.272 nan 8.300 nan 0.000 0.481 197 N N 0.323 119.013 118.700 -0.018 0.000 2.058 197 N HA -0.183 4.541 4.740 -0.027 0.000 0.191 197 N C 2.203 177.609 175.510 -0.172 0.000 1.037 197 N CA 2.024 54.994 53.050 -0.133 0.000 0.848 197 N CB -0.953 37.524 38.487 -0.017 0.000 1.021 197 N HN 0.470 nan 8.380 nan 0.000 0.422 198 S N 0.457 116.099 115.700 -0.096 0.000 2.423 198 S HA 0.012 4.466 4.470 -0.027 0.000 0.231 198 S C 2.112 176.649 174.600 -0.104 0.000 1.014 198 S CA 0.542 58.692 58.200 -0.083 0.000 0.965 198 S CB -0.544 62.630 63.200 -0.042 0.000 0.785 198 S HN 0.222 nan 8.310 nan 0.000 0.495 199 L N 1.729 122.874 121.223 -0.129 0.000 2.156 199 L HA -0.000 4.324 4.340 -0.027 0.000 0.208 199 L C 2.544 179.305 176.870 -0.183 0.000 1.095 199 L CA 1.511 56.275 54.840 -0.127 0.000 0.770 199 L CB -0.650 41.349 42.059 -0.101 0.000 0.914 199 L HN 0.601 nan 8.230 nan 0.000 0.439 200 T N -3.780 110.572 114.554 -0.337 0.000 3.134 200 T HA 0.228 4.562 4.350 -0.027 0.000 0.260 200 T C 1.159 175.667 174.700 -0.321 0.000 1.027 200 T CA 0.180 62.058 62.100 -0.370 0.000 0.913 200 T CB 0.187 68.603 68.868 -0.753 0.000 1.046 200 T HN 0.326 nan 8.240 nan 0.000 0.553 201 G N 1.647 110.315 108.800 -0.221 0.000 2.306 201 G HA2 -0.203 3.741 3.960 -0.027 0.000 0.274 201 G HA3 -0.203 3.741 3.960 -0.027 0.000 0.274 201 G C 0.210 174.988 174.900 -0.203 0.000 0.890 201 G CA 0.949 45.951 45.100 -0.164 0.000 1.298 201 G HN 0.600 nan 8.290 nan 0.000 0.445 202 L N -0.237 120.845 121.223 -0.234 0.000 3.194 202 L HA 0.654 4.977 4.340 -0.027 0.000 0.183 202 L C 1.392 178.188 176.870 -0.123 0.000 1.359 202 L CA 0.620 55.329 54.840 -0.219 0.000 1.759 202 L CB -0.098 41.787 42.059 -0.291 0.000 1.854 202 L HN 0.543 nan 8.230 nan 0.000 0.906 217 K N -0.470 119.821 120.400 -0.181 0.000 7.487 217 K HA -0.209 4.095 4.320 -0.027 0.000 0.481 217 K C -0.481 175.944 176.600 -0.291 0.000 0.360 217 K CA 1.414 57.521 56.287 -0.300 0.000 1.960 217 K CB -1.099 31.273 32.500 -0.213 0.000 0.652 217 K HN 0.528 nan 8.250 nan 0.000 0.846 218 R N -0.029 120.480 120.500 0.015 0.000 2.621 218 R HA 0.570 4.894 4.340 -0.027 0.000 0.284 218 R C -1.802 174.748 176.300 0.417 0.000 0.998 218 R CA -0.634 55.560 56.100 0.157 0.000 0.895 218 R CB 1.856 32.193 30.300 0.061 0.000 1.195 218 R HN 0.289 nan 8.270 nan 0.000 0.450 219 Y N 0.472 120.957 120.300 0.308 0.000 2.390 219 Y HA 0.414 4.951 4.550 -0.022 0.000 0.324 219 Y C -1.398 174.557 175.900 0.093 0.000 1.151 219 Y CA -0.510 57.701 58.100 0.186 0.000 1.053 219 Y CB 1.983 40.539 38.460 0.159 0.000 1.277 219 Y HN 0.798 nan 8.280 nan 0.000 0.432 220 A N 6.669 129.334 122.820 -0.259 0.000 2.289 220 A HA 0.724 5.028 4.320 -0.027 0.000 0.298 220 A C -0.769 176.739 177.584 -0.127 0.000 1.208 220 A CA -0.427 51.525 52.037 -0.142 0.000 0.845 220 A CB -0.258 18.651 19.000 -0.151 0.000 1.125 220 A HN 0.725 nan 8.150 nan 0.000 0.517 221 I N 0.441 121.013 120.570 0.003 0.000 2.569 221 I HA 0.706 4.860 4.170 -0.027 0.000 0.296 221 I C -2.911 173.221 176.117 0.025 0.000 1.028 221 I CA -2.881 58.443 61.300 0.039 0.000 1.082 221 I CB 2.602 40.642 38.000 0.066 0.000 1.264 221 I HN 0.220 nan 8.210 nan 0.000 0.429 222 P HA 0.468 nan 4.420 nan 0.000 0.291 222 P C -0.836 176.492 177.300 0.047 0.000 1.340 222 P CA -0.012 63.108 63.100 0.033 0.000 0.799 222 P CB 0.719 32.431 31.700 0.020 0.000 0.917 223 I N 3.933 124.556 120.570 0.087 0.000 2.328 223 I HA 0.191 4.345 4.170 -0.027 0.000 0.287 223 I C 0.453 176.643 176.117 0.121 0.000 1.012 223 I CA -0.307 61.056 61.300 0.105 0.000 1.195 223 I CB 0.580 38.690 38.000 0.182 0.000 1.350 223 I HN 0.373 nan 8.210 nan 0.000 0.464 224 N N 4.537 123.219 118.700 -0.030 0.000 1.222 224 N HA -0.292 4.432 4.740 -0.027 0.000 0.134 224 N C 0.418 175.949 175.510 0.034 0.000 0.787 224 N CA 1.602 54.601 53.050 -0.085 0.000 0.929 224 N CB -0.621 37.645 38.487 -0.369 0.000 1.170 224 N HN 0.608 nan 8.380 nan 0.000 0.541 225 N N 1.649 120.408 118.700 0.099 0.000 2.270 225 N HA 0.152 4.876 4.740 -0.027 0.000 0.198 225 N C -0.390 175.194 175.510 0.123 0.000 1.117 225 N CA 0.393 53.502 53.050 0.097 0.000 0.845 225 N CB 0.247 38.784 38.487 0.084 0.000 0.980 225 N HN 0.274 nan 8.380 nan 0.000 0.486 226 R N 0.214 120.826 120.500 0.186 0.000 2.621 226 R HA 0.349 4.672 4.340 -0.027 0.000 0.292 226 R C -0.391 175.960 176.300 0.084 0.000 0.969 226 R CA -0.650 55.520 56.100 0.116 0.000 0.887 226 R CB 2.402 32.747 30.300 0.074 0.000 1.180 226 R HN -0.089 nan 8.270 nan 0.000 0.450 227 K N 3.084 123.504 120.400 0.034 0.000 2.110 227 K HA 0.525 4.828 4.320 -0.027 0.000 0.263 227 K C -0.823 175.778 176.600 0.002 0.000 0.975 227 K CA -0.426 55.870 56.287 0.016 0.000 0.895 227 K CB 0.922 33.419 32.500 -0.005 0.000 1.060 227 K HN 0.478 nan 8.250 nan 0.000 0.448 228 I N 3.676 124.249 120.570 0.004 0.000 2.534 228 I HA 0.203 4.357 4.170 -0.027 0.000 0.288 228 I C -0.754 175.370 176.117 0.013 0.000 1.077 228 I CA -1.054 60.248 61.300 0.002 0.000 1.051 228 I CB 1.926 39.931 38.000 0.008 0.000 1.234 228 I HN 0.574 nan 8.210 nan 0.000 0.425 229 M N 7.525 127.133 119.600 0.013 0.000 2.146 229 M HA 0.429 4.893 4.480 -0.027 0.000 0.352 229 M C -1.489 174.863 176.300 0.088 0.000 1.343 229 M CA 0.397 55.720 55.300 0.038 0.000 1.115 229 M CB 0.314 32.926 32.600 0.020 0.000 1.657 229 M HN 0.470 nan 8.290 nan 0.000 0.471 230 L N 5.489 126.820 121.223 0.179 0.000 2.322 230 L HA 0.716 5.040 4.340 -0.027 0.000 0.279 230 L C -1.051 176.033 176.870 0.356 0.000 1.036 230 L CA -1.021 53.992 54.840 0.289 0.000 0.807 230 L CB 1.844 44.123 42.059 0.366 0.000 1.226 230 L HN 0.460 nan 8.230 nan 0.000 0.433 231 V N 1.097 121.116 119.914 0.175 0.000 2.443 231 V HA 0.167 4.271 4.120 -0.027 0.000 0.293 231 V C -0.634 175.307 176.094 -0.255 0.000 1.021 231 V CA -0.756 61.509 62.300 -0.059 0.000 0.848 231 V CB 1.760 33.560 31.823 -0.038 0.000 0.998 231 V HN 0.613 nan 8.190 nan 0.000 0.424 232 D N 3.362 123.311 120.400 -0.751 0.000 2.344 232 D HA 0.215 4.839 4.640 -0.027 0.000 0.253 232 D C 0.368 176.561 176.300 -0.178 0.000 1.255 232 D CA 0.617 54.292 54.000 -0.542 0.000 0.894 232 D CB 1.009 41.344 40.800 -0.776 0.000 1.067 232 D HN 0.545 nan 8.370 nan 0.000 0.492 233 T N 2.402 116.858 114.554 -0.163 0.000 2.847 233 T HA 0.195 4.529 4.350 -0.027 0.000 0.279 233 T C -0.244 174.194 174.700 -0.437 0.000 0.984 233 T CA -0.574 61.411 62.100 -0.191 0.000 0.988 233 T CB 1.257 69.981 68.868 -0.240 0.000 1.040 233 T HN 0.219 nan 8.240 nan 0.000 0.528 234 V N 2.374 121.857 119.914 -0.718 0.000 2.655 234 V HA 0.499 4.603 4.120 -0.027 0.000 0.300 234 V C 1.000 176.837 176.094 -0.430 0.000 1.044 234 V CA 0.286 62.111 62.300 -0.793 0.000 1.095 234 V CB 0.408 31.885 31.823 -0.576 0.000 0.952 234 V HN 0.956 nan 8.190 nan 0.000 0.485 235 G N 5.209 113.843 108.800 -0.278 0.000 2.570 235 G HA2 0.322 4.266 3.960 -0.027 0.000 0.276 235 G HA3 0.322 4.266 3.960 -0.027 0.000 0.276 235 G C -0.606 174.163 174.900 -0.219 0.000 1.346 235 G CA -0.649 44.254 45.100 -0.329 0.000 1.034 235 G HN 0.607 nan 8.290 nan 0.000 0.512 236 F N -0.295 119.546 119.950 -0.181 0.000 2.412 236 F HA 0.436 4.947 4.527 -0.026 0.000 0.348 236 F C 0.620 176.345 175.800 -0.125 0.000 1.102 236 F CA -0.913 56.901 58.000 -0.310 0.000 1.196 236 F CB 0.938 39.187 39.000 -1.250 0.000 1.144 236 F HN -0.066 nan 8.300 nan 0.000 0.541 237 I N 3.006 123.621 120.570 0.075 0.000 2.465 237 I HA 0.392 4.546 4.170 -0.027 0.000 0.291 237 I C -0.083 176.073 176.117 0.065 0.000 1.014 237 I CA -0.930 60.375 61.300 0.009 0.000 1.093 237 I CB 1.879 39.706 38.000 -0.288 0.000 1.267 237 I HN 0.487 nan 8.210 nan 0.000 0.431 238 R N 2.402 122.995 120.500 0.155 0.000 2.490 238 R HA 0.478 4.802 4.340 -0.027 0.000 0.278 238 R C 0.762 177.052 176.300 -0.017 0.000 1.069 238 R CA 0.186 56.348 56.100 0.104 0.000 1.080 238 R CB 0.627 30.991 30.300 0.107 0.000 1.030 238 R HN 0.926 nan 8.270 nan 0.000 0.491 239 G N 2.993 111.778 108.800 -0.026 0.000 2.386 239 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.295 239 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.295 239 G C -0.065 174.772 174.900 -0.105 0.000 0.979 239 G CA -0.114 44.946 45.100 -0.068 0.000 1.193 239 G HN 0.511 nan 8.290 nan 0.000 0.508 240 I N 1.253 121.761 120.570 -0.104 0.000 2.517 240 I HA 0.170 4.324 4.170 -0.027 0.000 0.285 240 I C -1.465 174.616 176.117 -0.060 0.000 1.106 240 I CA -1.825 59.405 61.300 -0.116 0.000 1.402 240 I CB 0.782 38.665 38.000 -0.195 0.000 1.399 240 I HN 0.020 nan 8.210 nan 0.000 0.535 241 P HA 0.107 nan 4.420 nan 0.000 0.268 241 P C -2.015 175.289 177.300 0.007 0.000 1.204 241 P CA -1.067 62.012 63.100 -0.036 0.000 0.768 241 P CB 0.156 31.817 31.700 -0.066 0.000 0.842 242 P HA -0.288 nan 4.420 nan 0.000 0.219 242 P C 1.419 178.750 177.300 0.052 0.000 1.161 242 P CA 1.747 64.869 63.100 0.037 0.000 0.909 242 P CB -0.118 31.604 31.700 0.035 0.000 0.793 243 Q N -0.787 119.046 119.800 0.055 0.000 2.156 243 Q HA -0.182 4.142 4.340 -0.027 0.000 0.211 243 Q C 1.859 177.903 176.000 0.073 0.000 0.995 243 Q CA 1.723 57.568 55.803 0.069 0.000 0.877 243 Q CB -0.843 27.943 28.738 0.080 0.000 0.920 243 Q HN 0.479 nan 8.270 nan 0.000 0.416 244 I N -4.248 116.372 120.570 0.083 0.000 3.856 244 I HA 0.202 4.356 4.170 -0.027 0.000 0.330 244 I C 0.737 177.000 176.117 0.244 0.000 1.546 244 I CA -0.229 61.169 61.300 0.165 0.000 1.132 244 I CB 0.408 38.513 38.000 0.174 0.000 1.157 244 I HN -0.139 nan 8.210 nan 0.000 0.440 245 V N 1.704 121.720 119.914 0.171 0.000 2.295 245 V HA -0.213 3.891 4.120 -0.027 0.000 0.246 245 V C 2.156 178.385 176.094 0.226 0.000 1.049 245 V CA 2.320 64.742 62.300 0.203 0.000 1.024 245 V CB -0.601 31.297 31.823 0.126 0.000 0.648 245 V HN 0.463 nan 8.190 nan 0.000 0.447 246 D N 0.661 121.149 120.400 0.147 0.000 2.104 246 D HA -0.168 4.456 4.640 -0.027 0.000 0.194 246 D C 2.240 178.628 176.300 0.146 0.000 0.994 246 D CA 1.800 55.874 54.000 0.124 0.000 0.830 246 D CB -0.521 40.323 40.800 0.074 0.000 0.959 246 D HN 0.430 nan 8.370 nan 0.000 0.452 247 A N 0.345 123.261 122.820 0.160 0.000 1.883 247 A HA -0.201 4.103 4.320 -0.027 0.000 0.217 247 A C 2.157 179.728 177.584 -0.023 0.000 1.186 247 A CA 1.347 53.477 52.037 0.154 0.000 0.624 247 A CB -1.050 18.136 19.000 0.309 0.000 0.822 247 A HN 0.266 nan 8.150 nan 0.000 0.444 248 F N -0.652 119.162 119.950 -0.227 0.000 2.075 248 F HA -0.135 4.375 4.527 -0.028 0.000 0.297 248 F C 1.947 177.574 175.800 -0.289 0.000 1.113 248 F CA 1.799 59.426 58.000 -0.623 0.000 1.218 248 F CB -0.654 38.114 39.000 -0.385 0.000 0.984 248 F HN 0.274 nan 8.300 nan 0.000 0.472 249 F N 0.497 120.292 119.950 -0.258 0.000 2.091 249 F HA -0.251 4.260 4.527 -0.027 0.000 0.299 249 F C 2.172 177.790 175.800 -0.303 0.000 1.103 249 F CA 2.269 60.101 58.000 -0.280 0.000 1.228 249 F CB -0.740 38.219 39.000 -0.067 0.000 0.984 249 F HN -0.142 nan 8.300 nan 0.000 0.477 250 V N -0.536 119.365 119.914 -0.022 0.000 2.358 250 V HA -0.294 3.810 4.120 -0.027 0.000 0.246 250 V C 2.258 178.232 176.094 -0.201 0.000 1.047 250 V CA 2.262 64.528 62.300 -0.056 0.000 1.035 250 V CB -1.232 30.619 31.823 0.046 0.000 0.658 250 V HN 0.419 nan 8.190 nan 0.000 0.452 251 T N 0.774 115.155 114.554 -0.289 0.000 2.674 251 T HA -0.198 4.136 4.350 -0.027 0.000 0.265 251 T C 1.934 176.386 174.700 -0.414 0.000 1.039 251 T CA 1.940 63.853 62.100 -0.311 0.000 1.150 251 T CB -0.400 68.240 68.868 -0.379 0.000 0.864 251 T HN 0.315 nan 8.240 nan 0.000 0.427 252 L N 1.403 122.211 121.223 -0.691 0.000 2.042 252 L HA -0.030 4.294 4.340 -0.027 0.000 0.210 252 L C 2.373 178.948 176.870 -0.492 0.000 1.076 252 L CA 1.679 56.111 54.840 -0.681 0.000 0.749 252 L CB -0.944 40.516 42.059 -0.999 0.000 0.893 252 L HN 0.100 nan 8.230 nan 0.000 0.432 253 S N -0.404 114.976 115.700 -0.534 0.000 2.465 253 S HA -0.173 4.280 4.470 -0.027 0.000 0.241 253 S C 1.631 176.092 174.600 -0.232 0.000 1.000 253 S CA 1.110 59.047 58.200 -0.437 0.000 0.964 253 S CB -0.446 62.486 63.200 -0.447 0.000 0.763 253 S HN 0.589 nan 8.310 nan 0.000 0.512 254 E N 1.254 121.376 120.200 -0.129 0.000 2.268 254 E HA -0.057 4.276 4.350 -0.027 0.000 0.195 254 E C 2.195 178.820 176.600 0.040 0.000 0.995 254 E CA 0.709 57.152 56.400 0.071 0.000 0.836 254 E CB -0.195 29.520 29.700 0.024 0.000 0.763 254 E HN 0.555 nan 8.360 nan 0.000 0.491 255 A N 2.344 125.095 122.820 -0.114 0.000 2.019 255 A HA -0.239 4.065 4.320 -0.027 0.000 0.219 255 A C 2.073 179.579 177.584 -0.131 0.000 1.164 255 A CA 1.628 53.593 52.037 -0.120 0.000 0.644 255 A CB -0.488 18.406 19.000 -0.177 0.000 0.805 255 A HN 0.261 nan 8.150 nan 0.000 0.449 256 K N -1.485 118.769 120.400 -0.243 0.000 2.280 256 K HA -0.142 4.162 4.320 -0.027 0.000 0.202 256 K C 0.756 177.144 176.600 -0.354 0.000 1.047 256 K CA 1.504 57.588 56.287 -0.338 0.000 0.942 256 K CB -0.493 31.715 32.500 -0.488 0.000 0.739 256 K HN 0.488 nan 8.250 nan 0.000 0.457 257 Y N 1.655 121.927 120.300 -0.047 0.000 2.462 257 Y HA 0.245 4.778 4.550 -0.028 0.000 0.293 257 Y C 0.416 176.298 175.900 -0.029 0.000 1.195 257 Y CA -0.481 57.600 58.100 -0.031 0.000 1.276 257 Y CB 0.182 38.623 38.460 -0.031 0.000 1.082 257 Y HN -0.046 nan 8.280 nan 0.000 0.514 258 S N 0.431 116.159 115.700 0.047 0.000 2.617 258 S HA 0.024 4.478 4.470 -0.027 0.000 0.269 258 S C 0.773 175.381 174.600 0.013 0.000 1.292 258 S CA -0.612 57.601 58.200 0.023 0.000 1.010 258 S CB 0.775 63.968 63.200 -0.012 0.000 0.944 258 S HN 0.350 nan 8.310 nan 0.000 0.536 259 D N 0.705 121.109 120.400 0.007 0.000 2.183 259 D HA 0.203 4.826 4.640 -0.027 0.000 0.205 259 D C 0.544 176.839 176.300 -0.008 0.000 0.962 259 D CA 0.677 54.678 54.000 0.001 0.000 0.849 259 D CB 0.206 41.002 40.800 -0.008 0.000 0.978 259 D HN 0.495 nan 8.370 nan 0.000 0.488 260 A N 0.032 122.837 122.820 -0.025 0.000 2.532 260 A HA 0.726 5.030 4.320 -0.027 0.000 0.290 260 A C -1.498 176.063 177.584 -0.038 0.000 1.143 260 A CA -0.560 51.457 52.037 -0.034 0.000 0.728 260 A CB 1.524 20.472 19.000 -0.087 0.000 1.317 260 A HN 0.062 nan 8.150 nan 0.000 0.414 261 L N 0.752 121.952 121.223 -0.038 0.000 2.410 261 L HA 0.502 4.826 4.340 -0.027 0.000 0.270 261 L C -1.193 175.652 176.870 -0.042 0.000 0.983 261 L CA -0.337 54.473 54.840 -0.051 0.000 0.822 261 L CB 2.003 44.020 42.059 -0.071 0.000 1.285 261 L HN 0.607 nan 8.230 nan 0.000 0.409 262 I N 4.104 124.650 120.570 -0.041 0.000 2.297 262 I HA 0.182 4.336 4.170 -0.027 0.000 0.291 262 I C -0.394 175.701 176.117 -0.036 0.000 1.033 262 I CA -0.518 60.770 61.300 -0.020 0.000 1.253 262 I CB 1.490 39.487 38.000 -0.004 0.000 1.396 262 I HN 0.315 nan 8.210 nan 0.000 0.476 263 L N 9.267 130.477 121.223 -0.022 0.000 2.278 263 L HA 0.396 4.720 4.340 -0.027 0.000 0.287 263 L C -0.321 176.555 176.870 0.011 0.000 1.072 263 L CA 0.001 54.820 54.840 -0.035 0.000 0.819 263 L CB 0.981 42.997 42.059 -0.070 0.000 1.176 263 L HN 0.262 nan 8.230 nan 0.000 0.435 264 V N 6.467 126.384 119.914 0.005 0.000 2.509 264 V HA 0.507 4.611 4.120 -0.027 0.000 0.284 264 V C 0.219 176.371 176.094 0.097 0.000 1.047 264 V CA -0.520 61.804 62.300 0.042 0.000 0.952 264 V CB 1.409 33.245 31.823 0.022 0.000 0.988 264 V HN 0.549 nan 8.190 nan 0.000 0.469 265 I N 2.604 123.242 120.570 0.112 0.000 2.619 265 I HA 0.345 4.499 4.170 -0.027 0.000 0.292 265 I C -0.636 175.566 176.117 0.142 0.000 1.100 265 I CA -0.557 60.844 61.300 0.169 0.000 1.043 265 I CB 2.079 40.181 38.000 0.169 0.000 1.239 265 I HN 0.555 nan 8.210 nan 0.000 0.420 266 D N 3.474 123.982 120.400 0.180 0.000 2.374 266 D HA 0.100 4.724 4.640 -0.027 0.000 0.240 266 D C 1.317 177.631 176.300 0.024 0.000 1.229 266 D CA 0.104 54.108 54.000 0.006 0.000 0.895 266 D CB 1.012 41.645 40.800 -0.279 0.000 1.046 266 D HN 0.565 nan 8.370 nan 0.000 0.498 267 S N 1.424 117.136 115.700 0.020 0.000 2.469 267 S HA -0.203 4.251 4.470 -0.027 0.000 0.238 267 S C 1.756 176.365 174.600 0.014 0.000 0.998 267 S CA 1.333 59.560 58.200 0.045 0.000 0.957 267 S CB -0.520 62.700 63.200 0.033 0.000 0.764 267 S HN 0.521 nan 8.310 nan 0.000 0.514 268 T N -1.335 113.166 114.554 -0.090 0.000 3.160 268 T HA 0.223 4.557 4.350 -0.027 0.000 0.257 268 T C 0.120 174.761 174.700 -0.098 0.000 1.147 268 T CA -0.434 61.599 62.100 -0.111 0.000 1.064 268 T CB -0.857 67.910 68.868 -0.168 0.000 0.949 268 T HN 0.192 nan 8.240 nan 0.000 0.526 269 F N 3.782 123.743 119.950 0.018 0.000 2.484 269 F HA 0.405 4.920 4.527 -0.020 0.000 0.360 269 F C 1.394 177.204 175.800 0.016 0.000 1.101 269 F CA -1.391 56.616 58.000 0.012 0.000 1.251 269 F CB 0.669 39.676 39.000 0.011 0.000 1.132 269 F HN 0.210 nan 8.300 nan 0.000 0.570 270 S N 1.647 117.493 115.700 0.244 0.000 2.576 270 S HA 0.047 4.501 4.470 -0.027 0.000 0.272 270 S C 1.090 175.755 174.600 0.110 0.000 1.352 270 S CA -0.655 57.624 58.200 0.132 0.000 1.021 270 S CB 0.751 64.007 63.200 0.093 0.000 0.887 270 S HN 0.630 nan 8.310 nan 0.000 0.542 271 E N 1.751 121.996 120.200 0.076 0.000 2.114 271 E HA -0.199 4.135 4.350 -0.027 0.000 0.199 271 E C 1.801 178.420 176.600 0.030 0.000 1.008 271 E CA 2.108 58.543 56.400 0.058 0.000 0.810 271 E CB -0.491 29.238 29.700 0.048 0.000 0.739 271 E HN 0.802 nan 8.360 nan 0.000 0.456 272 N N -0.556 118.155 118.700 0.017 0.000 2.043 272 N HA -0.172 4.552 4.740 -0.027 0.000 0.193 272 N C 1.480 176.954 175.510 -0.060 0.000 1.037 272 N CA 0.982 54.025 53.050 -0.012 0.000 0.851 272 N CB -0.131 38.351 38.487 -0.008 0.000 1.027 272 N HN 0.013 nan 8.380 nan 0.000 0.422 273 L N 0.538 121.708 121.223 -0.088 0.000 2.131 273 L HA -0.107 4.217 4.340 -0.027 0.000 0.210 273 L C 2.017 178.672 176.870 -0.359 0.000 1.092 273 L CA 0.870 55.541 54.840 -0.282 0.000 0.759 273 L CB -0.547 41.306 42.059 -0.342 0.000 0.903 273 L HN 0.233 nan 8.230 nan 0.000 0.435 274 L N -0.590 120.568 121.223 -0.109 0.000 2.042 274 L HA -0.205 4.119 4.340 -0.027 0.000 0.210 274 L C 2.328 179.186 176.870 -0.021 0.000 1.076 274 L CA 1.734 56.571 54.840 -0.005 0.000 0.749 274 L CB -0.432 41.688 42.059 0.102 0.000 0.893 274 L HN 0.171 nan 8.230 nan 0.000 0.432 275 I N -1.005 119.553 120.570 -0.020 0.000 2.226 275 I HA -0.295 3.859 4.170 -0.027 0.000 0.245 275 I C 2.373 178.474 176.117 -0.026 0.000 1.100 275 I CA 1.180 62.480 61.300 -0.001 0.000 1.374 275 I CB -0.367 37.634 38.000 0.002 0.000 1.057 275 I HN 0.334 nan 8.210 nan 0.000 0.413 276 E N 0.372 120.517 120.200 -0.092 0.000 2.070 276 E HA -0.227 4.106 4.350 -0.027 0.000 0.197 276 E C 2.174 178.705 176.600 -0.116 0.000 1.004 276 E CA 2.098 58.427 56.400 -0.118 0.000 0.805 276 E CB -0.241 29.343 29.700 -0.193 0.000 0.744 276 E HN 0.484 nan 8.360 nan 0.000 0.451 277 T N 1.746 116.190 114.554 -0.183 0.000 2.708 277 T HA -0.145 4.189 4.350 -0.027 0.000 0.266 277 T C 2.031 176.771 174.700 0.066 0.000 1.037 277 T CA 0.893 62.938 62.100 -0.092 0.000 1.146 277 T CB -0.252 68.562 68.868 -0.089 0.000 0.865 277 T HN 0.076 nan 8.240 nan 0.000 0.435 278 L N 0.749 122.021 121.223 0.083 0.000 1.994 278 L HA -0.156 4.168 4.340 -0.027 0.000 0.208 278 L C 3.117 180.123 176.870 0.227 0.000 1.071 278 L CA 1.242 56.191 54.840 0.182 0.000 0.745 278 L CB -0.585 41.609 42.059 0.225 0.000 0.892 278 L HN 0.208 nan 8.230 nan 0.000 0.431 279 Q N -0.324 119.562 119.800 0.142 0.000 2.045 279 Q HA -0.213 4.111 4.340 -0.027 0.000 0.206 279 Q C 2.428 178.477 176.000 0.082 0.000 0.991 279 Q CA 2.055 57.930 55.803 0.119 0.000 0.851 279 Q CB -0.504 28.268 28.738 0.057 0.000 0.911 279 Q HN 0.423 nan 8.270 nan 0.000 0.418 280 S N 0.591 116.313 115.700 0.038 0.000 2.382 280 S HA -0.085 4.368 4.470 -0.027 0.000 0.228 280 S C 2.192 176.688 174.600 -0.173 0.000 1.027 280 S CA 1.105 59.309 58.200 0.006 0.000 0.991 280 S CB -0.067 63.202 63.200 0.114 0.000 0.823 280 S HN 0.305 nan 8.310 nan 0.000 0.469 281 S N 0.950 116.505 115.700 -0.241 0.000 2.356 281 S HA -0.002 4.452 4.470 -0.027 0.000 0.223 281 S C 1.457 175.692 174.600 -0.608 0.000 1.032 281 S CA 1.180 58.959 58.200 -0.702 0.000 1.005 281 S CB -0.386 62.512 63.200 -0.503 0.000 0.867 281 S HN 0.501 nan 8.310 nan 0.000 0.449 282 F N 1.757 121.612 119.950 -0.158 0.000 2.456 282 F HA 0.102 4.614 4.527 -0.025 0.000 0.298 282 F C 2.267 178.026 175.800 -0.067 0.000 1.104 282 F CA 0.313 58.256 58.000 -0.094 0.000 1.435 282 F CB -0.428 38.566 39.000 -0.009 0.000 1.078 282 F HN 0.209 nan 8.300 nan 0.000 0.546 283 E N 0.629 120.868 120.200 0.065 0.000 2.031 283 E HA -0.194 4.140 4.350 -0.027 0.000 0.193 283 E C 2.282 178.873 176.600 -0.016 0.000 0.994 283 E CA 1.532 57.953 56.400 0.034 0.000 0.800 283 E CB -0.276 29.436 29.700 0.020 0.000 0.752 283 E HN 0.368 nan 8.360 nan 0.000 0.447 284 I N 1.012 121.495 120.570 -0.144 0.000 2.226 284 I HA -0.289 3.865 4.170 -0.027 0.000 0.245 284 I C 2.369 178.420 176.117 -0.110 0.000 1.100 284 I CA 0.970 62.177 61.300 -0.155 0.000 1.374 284 I CB -0.259 37.504 38.000 -0.395 0.000 1.057 284 I HN 0.110 nan 8.210 nan 0.000 0.413 285 L N 0.210 121.349 121.223 -0.139 0.000 2.046 285 L HA -0.214 4.109 4.340 -0.027 0.000 0.208 285 L C 2.792 179.675 176.870 0.021 0.000 1.077 285 L CA 1.404 56.207 54.840 -0.062 0.000 0.747 285 L CB -0.492 41.517 42.059 -0.085 0.000 0.896 285 L HN 0.181 nan 8.230 nan 0.000 0.432 286 R N -0.285 120.265 120.500 0.083 0.000 2.092 286 R HA -0.150 4.174 4.340 -0.027 0.000 0.231 286 R C 2.304 178.654 176.300 0.083 0.000 1.119 286 R CA 0.932 57.098 56.100 0.111 0.000 0.970 286 R CB 0.032 30.411 30.300 0.130 0.000 0.864 286 R HN 0.221 nan 8.270 nan 0.000 0.440 287 E N 0.848 121.098 120.200 0.083 0.000 2.038 287 E HA -0.213 4.121 4.350 -0.027 0.000 0.195 287 E C 1.770 178.486 176.600 0.193 0.000 1.000 287 E CA 1.753 58.248 56.400 0.158 0.000 0.803 287 E CB -0.214 29.606 29.700 0.200 0.000 0.750 287 E HN 0.601 nan 8.360 nan 0.000 0.448 288 I N -2.883 117.677 120.570 -0.016 0.000 3.680 288 I HA 0.266 4.419 4.170 -0.027 0.000 0.306 288 I C 0.889 176.926 176.117 -0.133 0.000 1.260 288 I CA 0.701 61.847 61.300 -0.257 0.000 1.201 288 I CB -0.260 37.423 38.000 -0.528 0.000 1.009 288 I HN 0.089 nan 8.210 nan 0.000 0.467 289 G N 1.635 110.421 108.800 -0.023 0.000 2.212 289 G HA2 -0.190 3.753 3.960 -0.027 0.000 0.255 289 G HA3 -0.190 3.753 3.960 -0.027 0.000 0.255 289 G C -0.092 174.783 174.900 -0.041 0.000 1.062 289 G CA 0.080 45.169 45.100 -0.018 0.000 0.815 289 G HN 0.310 nan 8.290 nan 0.000 0.497 290 V N 0.620 120.530 119.914 -0.005 0.000 2.432 290 V HA 0.744 4.848 4.120 -0.027 0.000 0.271 290 V C 0.628 176.822 176.094 0.167 0.000 1.046 290 V CA 0.572 62.896 62.300 0.040 0.000 0.945 290 V CB 1.515 33.349 31.823 0.020 0.000 0.992 290 V HN 0.929 nan 8.190 nan 0.000 0.471 291 S N 3.560 119.347 115.700 0.146 0.000 2.536 291 S HA 0.627 5.081 4.470 -0.027 0.000 0.271 291 S C 0.567 175.225 174.600 0.097 0.000 1.134 291 S CA 0.298 58.578 58.200 0.132 0.000 0.897 291 S CB 1.650 64.879 63.200 0.048 0.000 1.094 291 S HN 1.964 nan 8.310 nan 0.000 0.473 292 G N 2.735 111.548 108.800 0.020 0.000 2.269 292 G HA2 -0.258 3.686 3.960 -0.027 0.000 0.277 292 G HA3 -0.258 3.686 3.960 -0.027 0.000 0.277 292 G C -0.093 174.864 174.900 0.095 0.000 1.008 292 G CA 1.099 46.204 45.100 0.008 0.000 0.774 292 G HN 0.757 nan 8.290 nan 0.000 0.511 293 K N 0.618 121.150 120.400 0.220 0.000 2.213 293 K HA 0.489 4.793 4.320 -0.027 0.000 0.270 293 K C -2.476 174.284 176.600 0.267 0.000 1.002 293 K CA -2.430 53.972 56.287 0.193 0.000 0.868 293 K CB 1.687 34.272 32.500 0.142 0.000 1.093 293 K HN -0.070 nan 8.250 nan 0.000 0.454 294 P HA 0.049 nan 4.420 nan 0.000 0.267 294 P C -0.851 176.555 177.300 0.177 0.000 1.205 294 P CA 0.321 63.551 63.100 0.217 0.000 0.765 294 P CB 0.396 32.184 31.700 0.147 0.000 0.828 295 I N 3.824 124.541 120.570 0.245 0.000 2.410 295 I HA 0.197 4.351 4.170 -0.027 0.000 0.286 295 I C -0.317 175.925 176.117 0.208 0.000 1.009 295 I CA -1.071 60.319 61.300 0.150 0.000 1.111 295 I CB 1.696 39.734 38.000 0.065 0.000 1.262 295 I HN 0.130 nan 8.210 nan 0.000 0.443 296 L N 9.082 130.388 121.223 0.138 0.000 2.312 296 L HA 0.350 4.674 4.340 -0.027 0.000 0.287 296 L C -0.330 176.618 176.870 0.131 0.000 1.091 296 L CA -0.086 54.861 54.840 0.179 0.000 0.846 296 L CB 0.851 42.968 42.059 0.096 0.000 1.219 296 L HN 0.280 nan 8.230 nan 0.000 0.439 297 V N 4.344 124.354 119.914 0.159 0.000 2.455 297 V HA 0.337 4.441 4.120 -0.027 0.000 0.273 297 V C 0.645 176.803 176.094 0.107 0.000 1.045 297 V CA -0.103 62.276 62.300 0.133 0.000 0.976 297 V CB 0.802 32.730 31.823 0.176 0.000 0.993 297 V HN 0.882 nan 8.190 nan 0.000 0.475 298 T N 3.541 118.145 114.554 0.083 0.000 2.772 298 T HA 0.563 4.897 4.350 -0.027 0.000 0.288 298 T C -0.726 174.016 174.700 0.069 0.000 0.994 298 T CA -0.683 61.458 62.100 0.070 0.000 0.951 298 T CB 1.227 70.127 68.868 0.055 0.000 0.933 298 T HN 0.303 nan 8.240 nan 0.000 0.447 299 L N 4.020 125.281 121.223 0.065 0.000 2.312 299 L HA 0.502 4.825 4.340 -0.027 0.000 0.287 299 L C -0.052 176.845 176.870 0.045 0.000 1.091 299 L CA -0.111 54.768 54.840 0.064 0.000 0.846 299 L CB -0.259 41.836 42.059 0.060 0.000 1.219 299 L HN 0.830 nan 8.230 nan 0.000 0.439 300 N N 3.609 122.335 118.700 0.043 0.000 2.489 300 N HA 0.415 5.139 4.740 -0.027 0.000 0.284 300 N C -0.407 175.108 175.510 0.008 0.000 1.158 300 N CA -0.243 52.822 53.050 0.025 0.000 0.965 300 N CB 0.847 39.350 38.487 0.026 0.000 1.195 300 N HN 0.458 nan 8.380 nan 0.000 0.506 301 K N 0.615 121.014 120.400 -0.002 0.000 3.368 301 K HA -0.113 4.191 4.320 -0.027 0.000 0.287 301 K C 0.810 177.404 176.600 -0.011 0.000 1.316 301 K CA 0.827 57.105 56.287 -0.016 0.000 0.841 301 K CB -2.115 30.361 32.500 -0.040 0.000 1.492 301 K HN 0.688 nan 8.250 nan 0.000 0.511 302 I N -1.140 119.430 120.570 -0.000 0.000 2.916 302 I HA -0.155 3.999 4.170 -0.027 0.000 0.267 302 I C 1.754 177.874 176.117 0.005 0.000 1.263 302 I CA 1.523 62.826 61.300 0.005 0.000 1.471 302 I CB -0.269 37.736 38.000 0.008 0.000 1.089 302 I HN 0.153 nan 8.210 nan 0.000 0.468 303 D N 0.944 121.343 120.400 -0.000 0.000 2.312 303 D HA -0.148 4.476 4.640 -0.027 0.000 0.211 303 D C 0.712 177.010 176.300 -0.003 0.000 0.964 303 D CA 0.519 54.518 54.000 -0.001 0.000 0.877 303 D CB -0.233 40.565 40.800 -0.004 0.000 0.924 303 D HN 0.280 nan 8.370 nan 0.000 0.515 304 K N 1.408 121.802 120.400 -0.008 0.000 2.751 304 K HA 0.275 4.579 4.320 -0.027 0.000 0.252 304 K C 0.027 176.626 176.600 -0.003 0.000 1.277 304 K CA -0.465 55.815 56.287 -0.012 0.000 1.226 304 K CB -0.291 32.193 32.500 -0.027 0.000 1.658 304 K HN 0.332 nan 8.250 nan 0.000 0.303 305 I N 2.580 123.154 120.570 0.006 0.000 2.587 305 I HA -0.124 4.030 4.170 -0.027 0.000 0.284 305 I C 1.080 177.206 176.117 0.016 0.000 1.134 305 I CA 0.099 61.409 61.300 0.017 0.000 1.410 305 I CB 0.160 38.173 38.000 0.022 0.000 1.392 305 I HN 0.293 nan 8.210 nan 0.000 0.545 306 N N 4.534 123.247 118.700 0.022 0.000 2.203 306 N HA 0.154 4.878 4.740 -0.027 0.000 0.207 306 N C 0.961 176.488 175.510 0.029 0.000 1.130 306 N CA 0.250 53.313 53.050 0.022 0.000 0.861 306 N CB 0.973 39.472 38.487 0.021 0.000 1.005 306 N HN 0.813 nan 8.380 nan 0.000 0.507 307 G N 0.131 108.954 108.800 0.039 0.000 2.157 307 G HA2 -0.234 3.709 3.960 -0.027 0.000 0.248 307 G HA3 -0.234 3.709 3.960 -0.027 0.000 0.248 307 G C -0.092 174.847 174.900 0.064 0.000 0.979 307 G CA 0.341 45.468 45.100 0.046 0.000 0.650 307 G HN 0.403 nan 8.290 nan 0.000 0.529 308 D N -0.301 120.141 120.400 0.070 0.000 2.462 308 D HA 0.233 4.857 4.640 -0.027 0.000 0.221 308 D C 2.138 178.503 176.300 0.107 0.000 1.173 308 D CA -0.304 53.745 54.000 0.082 0.000 0.831 308 D CB 0.487 41.325 40.800 0.064 0.000 1.001 308 D HN 0.307 nan 8.370 nan 0.000 0.499 309 L N 0.402 121.700 121.223 0.125 0.000 1.944 309 L HA -0.257 4.067 4.340 -0.027 0.000 0.218 309 L C 1.866 178.801 176.870 0.110 0.000 1.075 309 L CA 1.975 56.876 54.840 0.103 0.000 0.767 309 L CB -0.889 41.224 42.059 0.091 0.000 0.890 309 L HN 0.030 nan 8.230 nan 0.000 0.434 310 Y N 0.280 120.596 120.300 0.027 0.000 2.062 310 Y HA -0.382 4.152 4.550 -0.027 0.000 0.276 310 Y C 2.768 178.686 175.900 0.030 0.000 1.189 310 Y CA 2.438 60.554 58.100 0.027 0.000 1.130 310 Y CB -0.731 37.742 38.460 0.022 0.000 0.959 310 Y HN 0.283 nan 8.280 nan 0.000 0.499 311 K N 0.653 121.174 120.400 0.202 0.000 2.001 311 K HA -0.264 4.040 4.320 -0.027 0.000 0.214 311 K C 1.951 178.606 176.600 0.092 0.000 1.050 311 K CA 2.224 58.584 56.287 0.122 0.000 0.934 311 K CB -0.220 32.338 32.500 0.096 0.000 0.718 311 K HN 0.303 nan 8.250 nan 0.000 0.443 312 K N 0.392 120.844 120.400 0.087 0.000 2.097 312 K HA -0.147 4.157 4.320 -0.027 0.000 0.205 312 K C 2.161 178.799 176.600 0.065 0.000 1.050 312 K CA 1.026 57.358 56.287 0.077 0.000 0.938 312 K CB -0.196 32.351 32.500 0.079 0.000 0.718 312 K HN 0.118 nan 8.250 nan 0.000 0.442 313 L N 1.885 123.134 121.223 0.043 0.000 2.056 313 L HA -0.174 4.150 4.340 -0.027 0.000 0.207 313 L C 1.813 178.699 176.870 0.027 0.000 1.078 313 L CA 1.960 56.809 54.840 0.016 0.000 0.749 313 L CB -0.474 41.552 42.059 -0.055 0.000 0.901 313 L HN 0.120 nan 8.230 nan 0.000 0.433 314 D N -1.342 119.082 120.400 0.039 0.000 2.149 314 D HA -0.209 4.415 4.640 -0.027 0.000 0.201 314 D C 2.122 178.452 176.300 0.051 0.000 0.972 314 D CA 1.069 55.097 54.000 0.046 0.000 0.835 314 D CB -0.043 40.795 40.800 0.063 0.000 0.966 314 D HN 0.287 nan 8.370 nan 0.000 0.476 315 L N 0.053 121.311 121.223 0.058 0.000 1.994 315 L HA -0.100 4.224 4.340 -0.027 0.000 0.208 315 L C 2.257 179.167 176.870 0.067 0.000 1.071 315 L CA 1.486 56.361 54.840 0.059 0.000 0.745 315 L CB -0.835 41.262 42.059 0.063 0.000 0.892 315 L HN 0.031 nan 8.230 nan 0.000 0.431 316 V N 0.025 119.986 119.914 0.079 0.000 2.332 316 V HA -0.331 3.773 4.120 -0.027 0.000 0.248 316 V C 2.654 178.806 176.094 0.098 0.000 1.055 316 V CA 2.121 64.482 62.300 0.103 0.000 1.038 316 V CB -0.595 31.294 31.823 0.110 0.000 0.651 316 V HN 0.675 nan 8.190 nan 0.000 0.450 317 E N -0.059 120.184 120.200 0.072 0.000 2.047 317 E HA -0.237 4.097 4.350 -0.027 0.000 0.191 317 E C 2.308 178.934 176.600 0.044 0.000 0.987 317 E CA 1.348 57.784 56.400 0.060 0.000 0.799 317 E CB -0.102 29.623 29.700 0.041 0.000 0.752 317 E HN 0.531 nan 8.360 nan 0.000 0.449 318 K N 0.063 120.485 120.400 0.036 0.000 2.032 318 K HA -0.185 4.119 4.320 -0.027 0.000 0.209 318 K C 2.243 178.851 176.600 0.013 0.000 1.048 318 K CA 1.328 57.628 56.287 0.022 0.000 0.927 318 K CB -0.249 32.265 32.500 0.024 0.000 0.712 318 K HN 0.156 nan 8.250 nan 0.000 0.441 319 L N 1.075 122.314 121.223 0.028 0.000 2.093 319 L HA -0.114 4.209 4.340 -0.027 0.000 0.208 319 L C 2.027 178.882 176.870 -0.025 0.000 1.085 319 L CA 1.630 56.481 54.840 0.018 0.000 0.755 319 L CB -0.422 41.670 42.059 0.054 0.000 0.904 319 L HN 0.016 nan 8.230 nan 0.000 0.435 320 S N -0.431 115.271 115.700 0.005 0.000 2.348 320 S HA -0.216 4.237 4.470 -0.027 0.000 0.221 320 S C 1.952 176.450 174.600 -0.170 0.000 1.033 320 S CA 1.429 59.572 58.200 -0.095 0.000 1.010 320 S CB -0.260 63.008 63.200 0.113 0.000 0.891 320 S HN 0.290 nan 8.310 nan 0.000 0.442 321 K N 1.421 121.788 120.400 -0.056 0.000 2.059 321 K HA -0.116 4.187 4.320 -0.027 0.000 0.212 321 K C 2.049 178.599 176.600 -0.084 0.000 1.050 321 K CA 1.557 57.814 56.287 -0.050 0.000 0.927 321 K CB -0.323 32.164 32.500 -0.021 0.000 0.714 321 K HN 0.442 nan 8.250 nan 0.000 0.447 322 E N -0.323 119.829 120.200 -0.080 0.000 2.153 322 E HA -0.136 4.198 4.350 -0.027 0.000 0.194 322 E C 1.818 178.352 176.600 -0.109 0.000 0.988 322 E CA 0.986 57.342 56.400 -0.075 0.000 0.811 322 E CB -0.004 29.668 29.700 -0.046 0.000 0.746 322 E HN 0.251 nan 8.360 nan 0.000 0.466 323 L N -1.082 120.027 121.223 -0.191 0.000 2.298 323 L HA 0.100 4.424 4.340 -0.027 0.000 0.209 323 L C 0.680 177.412 176.870 -0.229 0.000 1.084 323 L CA 0.316 55.015 54.840 -0.234 0.000 0.816 323 L CB 0.229 42.080 42.059 -0.346 0.000 0.967 323 L HN 0.100 nan 8.230 nan 0.000 0.460 324 Y N -1.031 118.990 120.300 -0.465 0.000 2.625 324 Y HA 0.532 5.067 4.550 -0.025 0.000 0.338 324 Y C -0.865 174.933 175.900 -0.169 0.000 1.123 324 Y CA -0.928 56.980 58.100 -0.320 0.000 1.046 324 Y CB 2.097 40.289 38.460 -0.446 0.000 1.299 324 Y HN -0.231 nan 8.280 nan 0.000 0.464 325 S N 4.154 119.361 115.700 -0.820 0.000 2.543 325 S HA 0.621 5.075 4.470 -0.027 0.000 0.273 325 S C -3.335 170.811 174.600 -0.757 0.000 1.152 325 S CA -1.271 56.643 58.200 -0.477 0.000 0.910 325 S CB 1.926 64.966 63.200 -0.265 0.000 1.105 325 S HN 0.397 nan 8.310 nan 0.000 0.465 326 P HA 0.437 nan 4.420 nan 0.000 0.293 326 P C -0.830 176.652 177.300 0.303 0.000 1.300 326 P CA -0.625 62.514 63.100 0.066 0.000 0.792 326 P CB 0.391 32.150 31.700 0.098 0.000 0.925 327 I N 4.837 125.549 120.570 0.236 0.000 2.308 327 I HA 0.068 4.222 4.170 -0.027 0.000 0.293 327 I C 1.511 177.752 176.117 0.207 0.000 1.078 327 I CA -0.331 61.126 61.300 0.261 0.000 1.292 327 I CB -0.272 37.837 38.000 0.182 0.000 1.423 327 I HN 0.401 nan 8.210 nan 0.000 0.493 328 F N 5.284 125.303 119.950 0.115 0.000 2.051 328 F HA -0.138 4.373 4.527 -0.027 0.000 0.296 328 F C 0.862 176.700 175.800 0.064 0.000 1.122 328 F CA 1.688 59.735 58.000 0.078 0.000 1.201 328 F CB 0.360 39.402 39.000 0.071 0.000 0.978 328 F HN 0.512 nan 8.300 nan 0.000 0.472 329 D N -1.496 119.055 120.400 0.251 0.000 2.653 329 D HA 0.301 4.925 4.640 -0.027 0.000 0.258 329 D C -1.770 174.624 176.300 0.157 0.000 1.252 329 D CA -0.282 53.785 54.000 0.113 0.000 0.777 329 D CB 2.202 43.056 40.800 0.089 0.000 1.339 329 D HN -0.192 nan 8.370 nan 0.000 0.422 330 V N 2.611 122.584 119.914 0.098 0.000 2.448 330 V HA 0.614 4.718 4.120 -0.027 0.000 0.295 330 V C -0.014 176.119 176.094 0.066 0.000 1.025 330 V CA -0.531 61.826 62.300 0.095 0.000 0.859 330 V CB 1.522 33.394 31.823 0.082 0.000 0.988 330 V HN 0.396 nan 8.190 nan 0.000 0.431 331 I N 6.010 126.621 120.570 0.069 0.000 2.656 331 I HA 0.428 4.582 4.170 -0.027 0.000 0.292 331 I C -2.805 173.333 176.117 0.034 0.000 1.144 331 I CA -2.044 59.284 61.300 0.046 0.000 1.038 331 I CB 3.454 41.493 38.000 0.064 0.000 1.244 331 I HN 0.414 nan 8.210 nan 0.000 0.420 332 P HA 0.458 nan 4.420 nan 0.000 0.280 332 P C -1.044 176.263 177.300 0.011 0.000 1.244 332 P CA -0.111 62.991 63.100 0.004 0.000 0.784 332 P CB 0.738 32.422 31.700 -0.027 0.000 0.913 333 I N -2.050 118.530 120.570 0.016 0.000 3.195 333 I HA 0.725 4.879 4.170 -0.027 0.000 0.313 333 I C -0.984 175.140 176.117 0.011 0.000 1.237 333 I CA -0.985 60.324 61.300 0.015 0.000 0.963 333 I CB 2.500 40.513 38.000 0.023 0.000 1.278 333 I HN 0.141 nan 8.210 nan 0.000 0.460 334 S N 1.886 117.590 115.700 0.008 0.000 2.524 334 S HA 0.674 5.128 4.470 -0.027 0.000 0.227 334 S C 0.679 175.281 174.600 0.003 0.000 1.304 334 S CA 0.045 58.247 58.200 0.004 0.000 1.185 334 S CB 1.027 64.227 63.200 0.001 0.000 1.104 334 S HN 1.024 nan 8.310 nan 0.000 0.475 335 A N 5.159 127.982 122.820 0.005 0.000 1.948 335 A HA -0.035 4.268 4.320 -0.027 0.000 0.220 335 A C 2.026 179.608 177.584 -0.002 0.000 1.177 335 A CA 1.261 53.300 52.037 0.004 0.000 0.636 335 A CB -0.569 18.438 19.000 0.011 0.000 0.815 335 A HN 0.748 nan 8.150 nan 0.000 0.449 336 L N -0.711 120.509 121.223 -0.004 0.000 1.961 336 L HA -0.118 4.206 4.340 -0.027 0.000 0.210 336 L C 1.867 178.731 176.870 -0.009 0.000 1.072 336 L CA 2.110 56.945 54.840 -0.008 0.000 0.749 336 L CB -0.591 41.462 42.059 -0.010 0.000 0.889 336 L HN 0.307 nan 8.230 nan 0.000 0.432 337 K N 0.197 120.593 120.400 -0.007 0.000 2.418 337 K HA 0.008 4.312 4.320 -0.027 0.000 0.195 337 K C 0.342 176.938 176.600 -0.006 0.000 1.035 337 K CA -0.028 56.255 56.287 -0.007 0.000 1.003 337 K CB 0.134 32.631 32.500 -0.005 0.000 0.793 337 K HN 0.364 nan 8.250 nan 0.000 0.494 338 R N -0.130 120.367 120.500 -0.006 0.000 3.651 338 R HA -0.150 4.174 4.340 -0.027 0.000 0.292 338 R C 0.625 176.924 176.300 -0.002 0.000 1.161 338 R CA 0.747 56.844 56.100 -0.006 0.000 0.787 338 R CB -2.709 27.585 30.300 -0.011 0.000 1.249 338 R HN 0.121 nan 8.270 nan 0.000 0.476 339 T N -0.299 114.255 114.554 0.000 0.000 2.904 339 T HA -0.080 4.254 4.350 -0.027 0.000 0.267 339 T C 1.132 175.835 174.700 0.004 0.000 1.059 339 T CA 1.279 63.380 62.100 0.002 0.000 1.137 339 T CB -0.083 68.787 68.868 0.004 0.000 0.879 339 T HN 0.233 nan 8.240 nan 0.000 0.467 340 N N 0.355 119.059 118.700 0.006 0.000 2.553 340 N HA 0.279 5.002 4.740 -0.027 0.000 0.298 340 N C 0.673 176.191 175.510 0.013 0.000 1.596 340 N CA -0.124 52.931 53.050 0.009 0.000 0.910 340 N CB -0.087 38.406 38.487 0.010 0.000 1.336 340 N HN 0.246 nan 8.380 nan 0.000 0.497 341 L N 0.122 121.350 121.223 0.008 0.000 2.072 341 L HA 0.017 4.340 4.340 -0.027 0.000 0.205 341 L C 1.561 178.438 176.870 0.011 0.000 1.079 341 L CA 1.403 56.247 54.840 0.008 0.000 0.752 341 L CB 0.193 42.251 42.059 -0.001 0.000 0.906 341 L HN 0.090 nan 8.230 nan 0.000 0.436 342 E N -0.079 120.126 120.200 0.008 0.000 2.038 342 E HA -0.295 4.039 4.350 -0.027 0.000 0.195 342 E C 1.907 178.520 176.600 0.021 0.000 1.000 342 E CA 1.760 58.164 56.400 0.008 0.000 0.803 342 E CB -0.489 29.212 29.700 0.002 0.000 0.750 342 E HN 0.352 nan 8.360 nan 0.000 0.448 343 L N 0.337 121.576 121.223 0.026 0.000 2.046 343 L HA -0.122 4.202 4.340 -0.027 0.000 0.208 343 L C 2.076 178.983 176.870 0.062 0.000 1.077 343 L CA 1.295 56.160 54.840 0.042 0.000 0.747 343 L CB -0.513 41.568 42.059 0.036 0.000 0.896 343 L HN 0.206 nan 8.230 nan 0.000 0.432 344 L N -0.055 121.199 121.223 0.052 0.000 1.989 344 L HA -0.231 4.093 4.340 -0.027 0.000 0.211 344 L C 2.670 179.579 176.870 0.065 0.000 1.071 344 L CA 1.865 56.740 54.840 0.059 0.000 0.749 344 L CB -0.751 41.333 42.059 0.041 0.000 0.890 344 L HN 0.266 nan 8.230 nan 0.000 0.431 345 R N -0.422 120.109 120.500 0.051 0.000 2.127 345 R HA -0.164 4.159 4.340 -0.027 0.000 0.238 345 R C 1.866 178.228 176.300 0.104 0.000 1.134 345 R CA 1.397 57.533 56.100 0.060 0.000 0.975 345 R CB -0.507 29.813 30.300 0.032 0.000 0.865 345 R HN 0.495 nan 8.270 nan 0.000 0.447 346 D N 0.442 120.900 120.400 0.097 0.000 2.084 346 D HA -0.116 4.507 4.640 -0.027 0.000 0.196 346 D C 1.809 178.234 176.300 0.209 0.000 0.985 346 D CA 1.040 55.123 54.000 0.138 0.000 0.826 346 D CB -0.051 40.805 40.800 0.093 0.000 0.978 346 D HN -0.014 nan 8.370 nan 0.000 0.456 347 K N 0.717 121.233 120.400 0.195 0.000 2.032 347 K HA -0.084 4.220 4.320 -0.027 0.000 0.209 347 K C 2.401 179.079 176.600 0.131 0.000 1.048 347 K CA 0.533 56.997 56.287 0.295 0.000 0.927 347 K CB -0.688 31.996 32.500 0.306 0.000 0.712 347 K HN 0.285 nan 8.250 nan 0.000 0.441 348 I N -0.044 120.556 120.570 0.050 0.000 2.208 348 I HA -0.314 3.840 4.170 -0.027 0.000 0.245 348 I C 2.459 178.571 176.117 -0.009 0.000 1.097 348 I CA 1.242 62.517 61.300 -0.042 0.000 1.363 348 I CB -0.350 37.652 38.000 0.003 0.000 1.051 348 I HN 0.079 nan 8.210 nan 0.000 0.413 349 Y N 1.522 121.816 120.300 -0.010 0.000 2.114 349 Y HA -0.343 4.191 4.550 -0.028 0.000 0.284 349 Y C 2.813 178.727 175.900 0.024 0.000 1.143 349 Y CA 2.144 60.247 58.100 0.005 0.000 1.135 349 Y CB -0.495 37.979 38.460 0.022 0.000 0.980 349 Y HN 0.137 nan 8.280 nan 0.000 0.499 350 Q N -0.247 119.653 119.800 0.167 0.000 2.077 350 Q HA -0.270 4.054 4.340 -0.027 0.000 0.206 350 Q C 2.244 178.286 176.000 0.069 0.000 0.989 350 Q CA 2.186 58.087 55.803 0.163 0.000 0.853 350 Q CB -0.485 28.471 28.738 0.364 0.000 0.907 350 Q HN 0.557 nan 8.270 nan 0.000 0.418 351 L N 0.684 121.843 121.223 -0.107 0.000 2.012 351 L HA -0.144 4.180 4.340 -0.027 0.000 0.210 351 L C 2.265 178.990 176.870 -0.242 0.000 1.073 351 L CA 2.394 56.966 54.840 -0.447 0.000 0.748 351 L CB -1.096 40.354 42.059 -1.014 0.000 0.891 351 L HN 0.297 nan 8.230 nan 0.000 0.431 352 A N -1.707 120.965 122.820 -0.247 0.000 1.858 352 A HA -0.222 4.081 4.320 -0.027 0.000 0.216 352 A C 2.276 179.718 177.584 -0.238 0.000 1.190 352 A CA 2.397 54.301 52.037 -0.222 0.000 0.617 352 A CB -1.332 17.534 19.000 -0.224 0.000 0.827 352 A HN 0.500 nan 8.150 nan 0.000 0.443 353 T N -0.339 113.991 114.554 -0.372 0.000 2.699 353 T HA -0.263 4.071 4.350 -0.027 0.000 0.268 353 T C 2.069 176.696 174.700 -0.122 0.000 1.036 353 T CA 1.900 63.821 62.100 -0.297 0.000 1.147 353 T CB -0.309 68.340 68.868 -0.366 0.000 0.862 353 T HN 0.684 nan 8.240 nan 0.000 0.446 354 Q N 0.272 120.031 119.800 -0.067 0.000 2.135 354 Q HA -0.062 4.262 4.340 -0.027 0.000 0.204 354 Q C 1.852 177.844 176.000 -0.013 0.000 0.981 354 Q CA 1.295 57.101 55.803 0.005 0.000 0.856 354 Q CB -0.217 28.577 28.738 0.094 0.000 0.902 354 Q HN 0.509 nan 8.270 nan 0.000 0.425 355 L N 0.568 121.764 121.223 -0.046 0.000 2.592 355 L HA 0.086 4.410 4.340 -0.027 0.000 0.227 355 L C 2.102 178.948 176.870 -0.040 0.000 1.127 355 L CA 0.431 55.249 54.840 -0.037 0.000 0.884 355 L CB 0.064 42.094 42.059 -0.049 0.000 1.065 355 L HN 0.210 nan 8.230 nan 0.000 0.457 356 S N -0.650 115.017 115.700 -0.055 0.000 2.561 356 S HA 0.125 4.579 4.470 -0.027 0.000 0.225 356 S C 0.743 175.327 174.600 -0.027 0.000 0.977 356 S CA 0.140 58.311 58.200 -0.049 0.000 0.926 356 S CB -0.093 63.066 63.200 -0.068 0.000 0.769 356 S HN 0.276 nan 8.310 nan 0.000 0.533 357 L N 0.000 121.212 121.223 -0.019 0.000 2.949 357 L HA 0.000 4.324 4.340 -0.027 0.000 0.249 357 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 357 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 357 L HN 0.000 nan 8.230 nan 0.000 0.502