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 2a1r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIIRSNFKS NLHKVYQAIE EADFFAIDGE FSGISDGPSV XXXXXXXXXP DATA SEQUENCE EERYQKLKKH SMDFLLFQFG LCTFKYDYTD SKYITKSFNF YVFPKPFNRS DATA SEQUENCE SPDVKFVCQS SSIDFLASQG FDFNKVFRNG IPYLNQEEER QLRXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX QEELNDAVGF SRVIHAIANS GKLVIGHNML LDVMHTVHQF DATA SEQUENCE YCPLPADLSE FKEMTTCVFP RLLDTKLMAS TQPFKDIINN TSLAELEKRL DATA SEQUENCE KETPFNPPKV ESAEGFPSYX XXXXQLHEAG YDAYITGLCF ISMANYLGSF DATA SEQUENCE LSPPKIHVSA RSKLIEPFFN KLF 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 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.170 0.000 1.302 2 E N 3.747 123.913 120.200 -0.055 0.000 2.044 2 E HA 0.485 4.836 4.350 0.003 0.000 0.282 2 E C -0.937 175.688 176.600 0.040 0.000 1.031 2 E CA -0.024 56.397 56.400 0.035 0.000 0.824 2 E CB 0.921 30.624 29.700 0.005 0.000 1.076 2 E HN 0.508 nan 8.360 nan 0.000 0.395 3 I N 5.608 126.217 120.570 0.065 0.000 2.355 3 I HA 0.354 4.525 4.170 0.003 0.000 0.288 3 I C 0.665 176.938 176.117 0.259 0.000 0.999 3 I CA -0.598 60.760 61.300 0.097 0.000 1.163 3 I CB 0.712 38.664 38.000 -0.079 0.000 1.316 3 I HN 0.360 nan 8.210 nan 0.000 0.454 4 I N 2.791 123.483 120.570 0.203 0.000 3.540 4 I HA 0.530 4.701 4.170 0.003 0.000 0.288 4 I C 1.334 177.571 176.117 0.199 0.000 1.169 4 I CA -0.996 60.407 61.300 0.171 0.000 1.038 4 I CB 1.350 39.362 38.000 0.019 0.000 1.338 4 I HN 0.513 nan 8.210 nan 0.000 0.507 5 R N 1.147 121.731 120.500 0.140 0.000 2.073 5 R HA -0.121 4.221 4.340 0.003 0.000 0.234 5 R C 2.105 178.504 176.300 0.166 0.000 1.134 5 R CA 2.437 58.627 56.100 0.149 0.000 0.952 5 R CB -0.497 29.868 30.300 0.108 0.000 0.850 5 R HN 0.877 nan 8.270 nan 0.000 0.433 6 S N -0.631 115.136 115.700 0.112 0.000 2.442 6 S HA -0.159 4.313 4.470 0.003 0.000 0.236 6 S C 1.562 176.226 174.600 0.107 0.000 1.007 6 S CA 1.413 59.668 58.200 0.092 0.000 0.965 6 S CB -0.450 62.779 63.200 0.048 0.000 0.773 6 S HN 0.650 nan 8.310 nan 0.000 0.504 7 N N -1.115 117.667 118.700 0.138 0.000 2.197 7 N HA 0.129 4.870 4.740 0.003 0.000 0.201 7 N C 1.111 176.733 175.510 0.186 0.000 1.148 7 N CA -0.085 53.040 53.050 0.124 0.000 0.883 7 N CB 0.007 38.550 38.487 0.093 0.000 1.012 7 N HN 0.380 nan 8.380 nan 0.000 0.507 8 F N 2.212 122.226 119.950 0.105 0.000 2.146 8 F HA 0.058 4.587 4.527 0.003 0.000 0.298 8 F C 2.304 178.167 175.800 0.106 0.000 1.096 8 F CA 1.299 59.386 58.000 0.145 0.000 1.275 8 F CB -0.051 39.056 39.000 0.179 0.000 1.008 8 F HN -0.149 nan 8.300 nan 0.000 0.480 9 K N -0.001 120.441 120.400 0.068 0.000 2.097 9 K HA -0.136 4.186 4.320 0.003 0.000 0.205 9 K C 2.297 178.843 176.600 -0.090 0.000 1.050 9 K CA 1.476 57.730 56.287 -0.054 0.000 0.938 9 K CB -0.205 32.343 32.500 0.080 0.000 0.718 9 K HN 0.415 nan 8.250 nan 0.000 0.442 10 S N -0.050 115.633 115.700 -0.030 0.000 2.436 10 S HA 0.004 4.475 4.470 0.003 0.000 0.228 10 S C 1.508 176.119 174.600 0.019 0.000 1.014 10 S CA 0.579 58.764 58.200 -0.025 0.000 0.950 10 S CB -0.099 63.098 63.200 -0.006 0.000 0.784 10 S HN 0.248 nan 8.310 nan 0.000 0.504 11 N N 1.003 119.707 118.700 0.006 0.000 2.412 11 N HA 0.167 4.908 4.740 0.003 0.000 0.184 11 N C 1.212 176.711 175.510 -0.018 0.000 1.101 11 N CA 0.159 53.245 53.050 0.060 0.000 0.881 11 N CB -0.103 38.420 38.487 0.060 0.000 0.969 11 N HN 0.303 nan 8.380 nan 0.000 0.459 12 L N 1.747 122.849 121.223 -0.202 0.000 2.265 12 L HA -0.134 4.208 4.340 0.003 0.000 0.215 12 L C 2.313 179.020 176.870 -0.272 0.000 1.117 12 L CA 1.558 56.134 54.840 -0.439 0.000 0.782 12 L CB -0.586 41.099 42.059 -0.623 0.000 0.914 12 L HN 0.325 nan 8.230 nan 0.000 0.441 13 H N -1.383 117.612 119.070 -0.124 0.000 2.415 13 H HA -0.037 4.520 4.556 0.002 0.000 0.297 13 H C 1.891 177.263 175.328 0.075 0.000 1.048 13 H CA 1.236 57.310 56.048 0.045 0.000 1.365 13 H CB -0.341 29.466 29.762 0.074 0.000 1.421 13 H HN 0.302 nan 8.280 nan 0.000 0.533 14 K N 0.549 120.682 120.400 -0.445 0.000 2.147 14 K HA -0.041 4.281 4.320 0.003 0.000 0.205 14 K C 2.321 178.941 176.600 0.032 0.000 1.049 14 K CA 1.252 57.422 56.287 -0.195 0.000 0.936 14 K CB 0.232 32.762 32.500 0.049 0.000 0.722 14 K HN 0.091 nan 8.250 nan 0.000 0.446 15 V N 0.229 120.065 119.914 -0.129 0.000 2.323 15 V HA -0.234 3.887 4.120 0.003 0.000 0.244 15 V C 1.836 177.815 176.094 -0.192 0.000 1.041 15 V CA 1.515 63.595 62.300 -0.367 0.000 1.025 15 V CB -0.573 30.958 31.823 -0.487 0.000 0.656 15 V HN 0.296 nan 8.190 nan 0.000 0.451 16 Y N 0.075 120.311 120.300 -0.107 0.000 2.128 16 Y HA -0.320 4.232 4.550 0.004 0.000 0.284 16 Y C 2.909 178.800 175.900 -0.016 0.000 1.154 16 Y CA 1.848 59.909 58.100 -0.066 0.000 1.149 16 Y CB -0.127 38.312 38.460 -0.035 0.000 0.976 16 Y HN 0.227 nan 8.280 nan 0.000 0.505 17 Q N 0.327 120.227 119.800 0.167 0.000 2.084 17 Q HA -0.230 4.112 4.340 0.003 0.000 0.202 17 Q C 2.396 178.466 176.000 0.118 0.000 0.978 17 Q CA 1.439 57.312 55.803 0.116 0.000 0.844 17 Q CB -0.229 28.551 28.738 0.071 0.000 0.898 17 Q HN 0.506 nan 8.270 nan 0.000 0.426 18 A N 0.526 123.419 122.820 0.122 0.000 1.969 18 A HA -0.129 4.192 4.320 0.003 0.000 0.218 18 A C 1.935 179.652 177.584 0.220 0.000 1.169 18 A CA 1.021 53.149 52.037 0.151 0.000 0.635 18 A CB -0.479 18.668 19.000 0.244 0.000 0.810 18 A HN 0.445 nan 8.150 nan 0.000 0.445 19 I N -1.022 119.663 120.570 0.192 0.000 2.353 19 I HA -0.182 3.989 4.170 0.003 0.000 0.248 19 I C 2.487 178.812 176.117 0.347 0.000 1.119 19 I CA 1.564 63.044 61.300 0.301 0.000 1.417 19 I CB -0.176 37.848 38.000 0.041 0.000 1.078 19 I HN 0.484 nan 8.210 nan 0.000 0.421 20 E N 1.112 121.438 120.200 0.211 0.000 2.158 20 E HA -0.168 4.183 4.350 0.003 0.000 0.191 20 E C 1.597 178.283 176.600 0.143 0.000 0.982 20 E CA 0.807 57.303 56.400 0.160 0.000 0.823 20 E CB 0.223 29.988 29.700 0.109 0.000 0.766 20 E HN 0.474 nan 8.360 nan 0.000 0.468 21 E N 0.107 120.389 120.200 0.137 0.000 2.489 21 E HA 0.141 4.493 4.350 0.003 0.000 0.193 21 E C -0.023 176.645 176.600 0.114 0.000 1.057 21 E CA -0.191 56.275 56.400 0.110 0.000 0.866 21 E CB 0.810 30.561 29.700 0.084 0.000 0.916 21 E HN 0.151 nan 8.360 nan 0.000 0.500 22 A N 0.932 123.832 122.820 0.132 0.000 2.286 22 A HA 0.166 4.488 4.320 0.003 0.000 0.286 22 A C 0.011 177.602 177.584 0.012 0.000 1.097 22 A CA -0.371 51.704 52.037 0.062 0.000 0.821 22 A CB 0.601 19.631 19.000 0.050 0.000 1.076 22 A HN -0.075 nan 8.150 nan 0.000 0.490 23 D N -1.070 119.349 120.400 0.031 0.000 2.262 23 D HA 0.268 4.910 4.640 0.003 0.000 0.212 23 D C 0.008 176.357 176.300 0.082 0.000 0.964 23 D CA 1.744 55.825 54.000 0.135 0.000 0.875 23 D CB 0.135 41.154 40.800 0.364 0.000 0.996 23 D HN 0.544 nan 8.370 nan 0.000 0.497 24 F N -1.642 118.174 119.950 -0.223 0.000 2.773 24 F HA 0.555 5.084 4.527 0.002 0.000 0.314 24 F C -1.870 173.638 175.800 -0.486 0.000 1.160 24 F CA -1.766 55.945 58.000 -0.481 0.000 0.920 24 F CB 0.655 39.491 39.000 -0.273 0.000 1.323 24 F HN -0.343 nan 8.300 nan 0.000 0.457 25 F N 1.081 121.205 119.950 0.289 0.000 2.579 25 F HA 0.920 5.448 4.527 0.002 0.000 0.324 25 F C 0.063 176.053 175.800 0.317 0.000 1.058 25 F CA -1.228 56.921 58.000 0.248 0.000 0.944 25 F CB 1.944 41.080 39.000 0.227 0.000 1.245 25 F HN 0.838 nan 8.300 nan 0.000 0.477 26 A N 1.944 125.069 122.820 0.508 0.000 2.374 26 A HA 0.934 5.256 4.320 0.003 0.000 0.317 26 A C -0.875 176.856 177.584 0.244 0.000 1.094 26 A CA -0.707 51.517 52.037 0.312 0.000 0.765 26 A CB 1.184 20.376 19.000 0.320 0.000 1.268 26 A HN 0.822 nan 8.150 nan 0.000 0.438 27 I N -1.573 119.052 120.570 0.092 0.000 3.042 27 I HA 0.969 5.141 4.170 0.003 0.000 0.310 27 I C -1.186 174.849 176.117 -0.137 0.000 1.117 27 I CA -0.840 60.428 61.300 -0.053 0.000 1.003 27 I CB 2.590 40.528 38.000 -0.104 0.000 1.228 27 I HN 0.590 nan 8.210 nan 0.000 0.443 28 D N 0.930 121.166 120.400 -0.275 0.000 2.663 28 D HA 0.693 5.334 4.640 0.003 0.000 0.233 28 D C -1.222 174.911 176.300 -0.279 0.000 1.240 28 D CA -0.180 53.695 54.000 -0.209 0.000 0.774 28 D CB 2.390 43.104 40.800 -0.144 0.000 1.443 28 D HN 1.098 nan 8.370 nan 0.000 0.441 29 G N 1.059 109.749 108.800 -0.183 0.000 2.563 29 G HA2 0.594 4.555 3.960 0.003 0.000 0.302 29 G HA3 0.594 4.555 3.960 0.003 0.000 0.302 29 G C -1.166 173.517 174.900 -0.363 0.000 1.301 29 G CA -0.659 44.369 45.100 -0.121 0.000 0.965 29 G HN 0.302 nan 8.290 nan 0.000 0.480 30 E N 0.624 120.714 120.200 -0.184 0.000 2.179 30 E HA 0.444 4.796 4.350 0.003 0.000 0.275 30 E C -0.906 175.544 176.600 -0.249 0.000 0.945 30 E CA -0.280 55.959 56.400 -0.268 0.000 0.792 30 E CB 2.237 31.974 29.700 0.061 0.000 1.125 30 E HN 0.404 nan 8.360 nan 0.000 0.397 31 F N 0.035 119.797 119.950 -0.313 0.000 2.523 31 F HA 0.131 4.660 4.527 0.002 0.000 0.329 31 F C 1.839 177.225 175.800 -0.690 0.000 1.061 31 F CA -1.022 56.620 58.000 -0.598 0.000 0.967 31 F CB 1.395 40.181 39.000 -0.357 0.000 1.218 31 F HN 0.392 nan 8.300 nan 0.000 0.480 32 S N -0.162 115.238 115.700 -0.500 0.000 2.515 32 S HA 0.396 4.868 4.470 0.003 0.000 0.231 32 S C 0.530 175.241 174.600 0.185 0.000 0.987 32 S CA 0.452 58.657 58.200 0.009 0.000 0.936 32 S CB -0.351 63.068 63.200 0.365 0.000 0.766 32 S HN 1.068 nan 8.310 nan 0.000 0.528 33 G N -0.180 108.549 108.800 -0.118 0.000 2.321 33 G HA2 0.499 4.461 3.960 0.003 0.000 0.296 33 G HA3 0.499 4.461 3.960 0.003 0.000 0.296 33 G C -0.352 173.909 174.900 -1.064 0.000 1.287 33 G CA -0.220 44.470 45.100 -0.684 0.000 0.846 33 G HN 0.537 nan 8.290 nan 0.000 0.508 34 I N -1.293 118.577 120.570 -1.167 0.000 5.007 34 I HA 0.141 4.313 4.170 0.003 0.000 0.323 34 I C 2.285 178.235 176.117 -0.279 0.000 1.195 34 I CA 1.446 62.415 61.300 -0.552 0.000 1.407 34 I CB 0.216 38.127 38.000 -0.148 0.000 1.544 34 I HN 0.688 nan 8.210 nan 0.000 0.505 35 S N 1.043 116.616 115.700 -0.213 0.000 2.380 35 S HA -0.240 4.232 4.470 0.003 0.000 0.213 35 S C 1.426 176.153 174.600 0.211 0.000 1.037 35 S CA 2.095 60.316 58.200 0.035 0.000 1.034 35 S CB -0.454 62.760 63.200 0.023 0.000 1.022 35 S HN 0.714 nan 8.310 nan 0.000 0.418 36 D N -0.521 120.101 120.400 0.370 0.000 3.671 36 D HA -0.161 4.481 4.640 0.003 0.000 0.204 36 D C 0.952 177.259 176.300 0.013 0.000 1.267 36 D CA 2.703 56.831 54.000 0.213 0.000 2.305 36 D CB -1.601 39.292 40.800 0.154 0.000 1.237 36 D HN 0.762 nan 8.370 nan 0.000 0.443 37 G N -1.198 107.552 108.800 -0.083 0.000 3.824 37 G HA2 0.299 4.260 3.960 0.003 0.000 0.198 37 G HA3 0.299 4.260 3.960 0.003 0.000 0.198 37 G C -1.944 172.889 174.900 -0.111 0.000 1.400 37 G CA 0.178 45.191 45.100 -0.144 0.000 0.912 37 G HN 0.513 nan 8.290 nan 0.000 0.638 38 P HA 0.219 nan 4.420 nan 0.000 0.272 38 P C 0.720 178.014 177.300 -0.009 0.000 1.248 38 P CA 0.782 63.859 63.100 -0.039 0.000 0.799 38 P CB 1.052 32.769 31.700 0.029 0.000 0.997 39 S N -0.726 114.976 115.700 0.003 0.000 2.477 39 S HA 0.426 4.898 4.470 0.003 0.000 0.162 39 S C 0.746 175.342 174.600 -0.006 0.000 0.909 39 S CA 0.316 58.514 58.200 -0.003 0.000 1.147 39 S CB -0.389 62.810 63.200 -0.002 0.000 0.740 39 S HN 0.511 nan 8.310 nan 0.000 0.478 51 E N 1.089 121.263 120.200 -0.042 0.000 2.250 51 E HA -0.039 4.312 4.350 0.003 0.000 0.192 51 E C 0.396 176.937 176.600 -0.098 0.000 0.986 51 E CA 1.107 57.445 56.400 -0.104 0.000 0.849 51 E CB 0.371 29.990 29.700 -0.135 0.000 0.797 51 E HN 0.271 nan 8.360 nan 0.000 0.482 52 E N 1.113 121.296 120.200 -0.028 0.000 2.232 52 E HA 0.122 4.474 4.350 0.003 0.000 0.296 52 E C 0.439 177.079 176.600 0.066 0.000 1.372 52 E CA -0.084 56.329 56.400 0.023 0.000 1.527 52 E CB 0.059 29.770 29.700 0.019 0.000 1.424 52 E HN 0.290 nan 8.360 nan 0.000 0.485 53 R N -0.312 120.261 120.500 0.122 0.000 2.148 53 R HA -0.126 4.215 4.340 0.003 0.000 0.223 53 R C 1.755 178.131 176.300 0.127 0.000 1.088 53 R CA 0.653 56.836 56.100 0.139 0.000 0.985 53 R CB -0.178 30.260 30.300 0.230 0.000 0.880 53 R HN 0.310 nan 8.270 nan 0.000 0.451 54 Y N 2.187 122.534 120.300 0.079 0.000 2.114 54 Y HA -0.293 4.259 4.550 0.002 0.000 0.282 54 Y C 2.327 178.166 175.900 -0.102 0.000 1.165 54 Y CA 1.670 59.761 58.100 -0.014 0.000 1.148 54 Y CB 0.028 38.492 38.460 0.007 0.000 0.972 54 Y HN -0.034 nan 8.280 nan 0.000 0.504 55 Q N 0.588 120.400 119.800 0.020 0.000 2.167 55 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 55 Q C 2.118 177.979 176.000 -0.231 0.000 0.970 55 Q CA 1.504 57.245 55.803 -0.103 0.000 0.855 55 Q CB -0.220 28.514 28.738 -0.006 0.000 0.911 55 Q HN 0.567 nan 8.270 nan 0.000 0.438 56 K N 0.062 120.341 120.400 -0.202 0.000 1.973 56 K HA -0.098 4.224 4.320 0.003 0.000 0.210 56 K C 2.078 178.467 176.600 -0.351 0.000 1.045 56 K CA 0.683 56.784 56.287 -0.311 0.000 0.937 56 K CB -0.172 32.238 32.500 -0.150 0.000 0.721 56 K HN 0.031 nan 8.250 nan 0.000 0.438 57 L N 2.013 123.095 121.223 -0.234 0.000 2.089 57 L HA -0.221 4.121 4.340 0.003 0.000 0.213 57 L C 2.262 178.933 176.870 -0.332 0.000 1.079 57 L CA 1.723 56.426 54.840 -0.229 0.000 0.758 57 L CB -0.688 41.233 42.059 -0.230 0.000 0.891 57 L HN 0.186 nan 8.230 nan 0.000 0.433 58 K N -0.928 119.188 120.400 -0.472 0.000 2.148 58 K HA -0.191 4.131 4.320 0.003 0.000 0.204 58 K C 1.997 178.399 176.600 -0.330 0.000 1.050 58 K CA 1.112 57.094 56.287 -0.509 0.000 0.942 58 K CB 0.175 32.272 32.500 -0.672 0.000 0.724 58 K HN 0.034 nan 8.250 nan 0.000 0.446 59 K N -0.699 119.513 120.400 -0.313 0.000 2.186 59 K HA 0.024 4.346 4.320 0.003 0.000 0.202 59 K C 1.100 177.688 176.600 -0.020 0.000 1.052 59 K CA 1.243 57.395 56.287 -0.224 0.000 0.965 59 K CB 0.143 32.430 32.500 -0.355 0.000 0.746 59 K HN 0.369 nan 8.250 nan 0.000 0.457 60 H N -2.257 116.768 119.070 -0.075 0.000 2.874 60 H HA 0.291 4.848 4.556 0.003 0.000 0.264 60 H C 0.520 175.900 175.328 0.087 0.000 1.007 60 H CA 0.083 56.129 56.048 -0.003 0.000 1.207 60 H CB 1.091 30.859 29.762 0.010 0.000 1.487 60 H HN -0.030 nan 8.280 nan 0.000 0.505 61 S N -0.187 115.592 115.700 0.132 0.000 2.728 61 S HA 0.095 4.566 4.470 0.003 0.000 0.257 61 S C 1.221 175.889 174.600 0.114 0.000 1.060 61 S CA -0.143 58.187 58.200 0.217 0.000 1.126 61 S CB 0.626 63.858 63.200 0.054 0.000 1.099 61 S HN 0.170 nan 8.310 nan 0.000 0.617 62 M N 1.473 121.010 119.600 -0.105 0.000 2.495 62 M HA 0.248 4.730 4.480 0.003 0.000 0.237 62 M C 0.412 176.656 176.300 -0.094 0.000 1.131 62 M CA 0.529 55.692 55.300 -0.230 0.000 1.032 62 M CB -0.720 31.590 32.600 -0.484 0.000 1.513 62 M HN 0.077 nan 8.290 nan 0.000 0.488 63 D N -0.162 120.186 120.400 -0.088 0.000 2.347 63 D HA 0.078 4.720 4.640 0.003 0.000 0.213 63 D C 0.318 176.571 176.300 -0.079 0.000 0.985 63 D CA 0.341 54.274 54.000 -0.113 0.000 0.879 63 D CB 0.232 40.895 40.800 -0.229 0.000 0.919 63 D HN 0.194 nan 8.370 nan 0.000 0.526 64 F N 0.409 120.437 119.950 0.129 0.000 2.403 64 F HA 0.223 4.751 4.527 0.002 0.000 0.320 64 F C 0.610 176.391 175.800 -0.031 0.000 1.176 64 F CA -0.887 57.175 58.000 0.104 0.000 1.206 64 F CB 0.613 39.642 39.000 0.049 0.000 1.235 64 F HN -0.234 nan 8.300 nan 0.000 0.565 65 L N 2.775 124.027 121.223 0.048 0.000 2.329 65 L HA 0.516 4.857 4.340 0.003 0.000 0.279 65 L C -1.208 175.369 176.870 -0.488 0.000 1.014 65 L CA -0.913 53.786 54.840 -0.234 0.000 0.814 65 L CB 1.461 43.315 42.059 -0.342 0.000 1.257 65 L HN 0.456 nan 8.230 nan 0.000 0.424 66 L N 6.341 127.297 121.223 -0.445 0.000 2.268 66 L HA 0.384 4.726 4.340 0.003 0.000 0.289 66 L C -0.425 176.476 176.870 0.052 0.000 1.064 66 L CA 0.054 54.795 54.840 -0.165 0.000 0.824 66 L CB 0.202 42.260 42.059 -0.001 0.000 1.202 66 L HN 0.631 nan 8.230 nan 0.000 0.433 67 F N 1.911 121.944 119.950 0.138 0.000 2.706 67 F HA 0.452 4.980 4.527 0.002 0.000 0.313 67 F C 0.166 176.038 175.800 0.121 0.000 1.096 67 F CA -0.771 57.309 58.000 0.133 0.000 1.219 67 F CB -0.908 38.168 39.000 0.126 0.000 1.051 67 F HN 0.560 nan 8.300 nan 0.000 0.568 68 Q N 0.853 120.947 119.800 0.490 0.000 2.275 68 Q HA 0.395 4.737 4.340 0.003 0.000 0.266 68 Q C -2.282 173.805 176.000 0.145 0.000 1.002 68 Q CA -0.612 55.279 55.803 0.147 0.000 0.761 68 Q CB 1.933 30.765 28.738 0.157 0.000 1.255 68 Q HN 0.239 nan 8.270 nan 0.000 0.446 69 F N 2.878 122.801 119.950 -0.046 0.000 2.375 69 F HA 0.664 5.192 4.527 0.002 0.000 0.361 69 F C 0.170 176.076 175.800 0.178 0.000 1.117 69 F CA -0.447 57.593 58.000 0.067 0.000 1.037 69 F CB 1.270 40.237 39.000 -0.053 0.000 1.192 69 F HN 0.617 nan 8.300 nan 0.000 0.452 70 G N 6.350 115.128 108.800 -0.038 0.000 2.338 70 G HA2 0.507 4.468 3.960 0.003 0.000 0.298 70 G HA3 0.507 4.468 3.960 0.003 0.000 0.298 70 G C -1.983 173.006 174.900 0.148 0.000 1.140 70 G CA -0.497 44.662 45.100 0.098 0.000 0.860 70 G HN 0.646 nan 8.290 nan 0.000 0.470 71 L N 3.035 124.502 121.223 0.408 0.000 2.409 71 L HA 0.697 5.038 4.340 0.003 0.000 0.272 71 L C -0.842 176.302 176.870 0.456 0.000 0.980 71 L CA -0.875 54.249 54.840 0.473 0.000 0.826 71 L CB 1.709 44.157 42.059 0.648 0.000 1.268 71 L HN 0.530 nan 8.230 nan 0.000 0.407 72 C N 3.335 122.867 119.300 0.386 0.000 2.369 72 C HA 0.775 5.236 4.460 0.003 0.000 0.322 72 C C 0.176 175.364 174.990 0.330 0.000 1.258 72 C CA -0.112 59.090 59.018 0.307 0.000 1.487 72 C CB 1.138 29.055 27.740 0.295 0.000 2.165 72 C HN 0.961 nan 8.230 nan 0.000 0.483 73 T N 5.108 119.758 114.554 0.160 0.000 2.795 73 T HA 0.655 5.006 4.350 0.003 0.000 0.282 73 T C -1.188 173.387 174.700 -0.208 0.000 0.980 73 T CA 0.069 62.282 62.100 0.188 0.000 1.012 73 T CB 0.252 69.284 68.868 0.274 0.000 0.936 73 T HN 0.488 nan 8.240 nan 0.000 0.457 74 F N 3.190 122.992 119.950 -0.247 0.000 2.499 74 F HA 0.485 5.013 4.527 0.002 0.000 0.333 74 F C 0.261 175.995 175.800 -0.110 0.000 1.138 74 F CA -0.948 56.860 58.000 -0.321 0.000 0.945 74 F CB 1.652 40.058 39.000 -0.990 0.000 1.181 74 F HN 0.238 nan 8.300 nan 0.000 0.435 75 K N 3.548 124.070 120.400 0.203 0.000 2.323 75 K HA 0.349 4.671 4.320 0.003 0.000 0.259 75 K C -1.541 175.189 176.600 0.216 0.000 0.947 75 K CA -0.754 55.647 56.287 0.191 0.000 0.819 75 K CB 1.143 33.690 32.500 0.079 0.000 1.109 75 K HN 0.579 nan 8.250 nan 0.000 0.429 76 Y N 3.129 123.423 120.300 -0.011 0.000 2.377 76 Y HA 0.098 4.649 4.550 0.002 0.000 0.330 76 Y C -0.291 175.417 175.900 -0.320 0.000 1.108 76 Y CA -0.140 57.716 58.100 -0.406 0.000 1.308 76 Y CB 0.859 38.919 38.460 -0.667 0.000 1.216 76 Y HN 0.573 nan 8.280 nan 0.000 0.518 77 D N 5.313 125.156 120.400 -0.928 0.000 2.454 77 D HA 0.039 4.681 4.640 0.003 0.000 0.225 77 D C -0.119 175.683 176.300 -0.829 0.000 1.081 77 D CA -0.212 53.436 54.000 -0.587 0.000 0.864 77 D CB 0.325 40.910 40.800 -0.357 0.000 1.040 77 D HN 0.662 nan 8.370 nan 0.000 0.517 78 Y N 1.231 121.253 120.300 -0.462 0.000 2.421 78 Y HA -0.129 4.423 4.550 0.004 0.000 0.292 78 Y C 2.537 178.314 175.900 -0.204 0.000 1.136 78 Y CA 1.254 59.174 58.100 -0.299 0.000 1.255 78 Y CB 0.030 38.458 38.460 -0.054 0.000 0.991 78 Y HN 0.405 nan 8.280 nan 0.000 0.552 79 T N -3.698 110.836 114.554 -0.034 0.000 3.317 79 T HA 0.072 4.423 4.350 0.003 0.000 0.250 79 T C 0.483 175.138 174.700 -0.075 0.000 1.106 79 T CA 0.919 62.999 62.100 -0.033 0.000 0.986 79 T CB -0.079 68.778 68.868 -0.019 0.000 1.010 79 T HN 0.174 nan 8.240 nan 0.000 0.560 80 D N 0.302 120.615 120.400 -0.146 0.000 2.215 80 D HA 0.057 4.699 4.640 0.003 0.000 0.436 80 D C 0.137 176.327 176.300 -0.183 0.000 1.007 80 D CA 0.800 54.715 54.000 -0.142 0.000 0.958 80 D CB 0.232 40.945 40.800 -0.146 0.000 1.469 80 D HN 0.380 nan 8.370 nan 0.000 0.496 81 S N 0.685 116.191 115.700 -0.323 0.000 3.484 81 S HA -0.286 4.186 4.470 0.003 0.000 0.384 81 S C -0.113 174.344 174.600 -0.237 0.000 0.932 81 S CA 1.246 59.255 58.200 -0.319 0.000 1.293 81 S CB -2.073 61.091 63.200 -0.060 0.000 0.919 81 S HN 0.615 nan 8.310 nan 0.000 0.540 82 K N -0.058 120.060 120.400 -0.470 0.000 2.562 82 K HA 0.599 4.921 4.320 0.003 0.000 0.267 82 K C -1.330 175.134 176.600 -0.226 0.000 0.938 82 K CA -1.233 54.959 56.287 -0.157 0.000 0.840 82 K CB 0.753 33.213 32.500 -0.065 0.000 1.390 82 K HN 0.149 nan 8.250 nan 0.000 0.428 83 Y N 1.662 122.042 120.300 0.134 0.000 2.301 83 Y HA 0.427 4.979 4.550 0.003 0.000 0.325 83 Y C 0.249 176.196 175.900 0.079 0.000 1.203 83 Y CA -0.460 57.760 58.100 0.200 0.000 1.255 83 Y CB 1.249 39.962 38.460 0.422 0.000 1.232 83 Y HN 0.340 nan 8.280 nan 0.000 0.501 84 I N 2.635 123.311 120.570 0.177 0.000 2.404 84 I HA 0.348 4.520 4.170 0.003 0.000 0.293 84 I C -0.343 175.719 176.117 -0.092 0.000 0.992 84 I CA -0.657 60.657 61.300 0.022 0.000 1.149 84 I CB 1.830 39.809 38.000 -0.036 0.000 1.315 84 I HN 0.598 nan 8.210 nan 0.000 0.446 85 T N 2.317 116.757 114.554 -0.191 0.000 2.912 85 T HA 0.627 4.979 4.350 0.003 0.000 0.288 85 T C -0.592 173.878 174.700 -0.383 0.000 1.030 85 T CA -1.003 60.870 62.100 -0.379 0.000 1.020 85 T CB 1.971 70.605 68.868 -0.390 0.000 1.056 85 T HN 0.502 nan 8.240 nan 0.000 0.480 86 K N 1.742 121.895 120.400 -0.412 0.000 2.578 86 K HA 0.521 4.842 4.320 0.003 0.000 0.250 86 K C -1.026 175.357 176.600 -0.362 0.000 0.955 86 K CA -0.651 55.304 56.287 -0.552 0.000 0.825 86 K CB 2.212 34.246 32.500 -0.777 0.000 1.151 86 K HN 0.652 nan 8.250 nan 0.000 0.432 87 S N 2.580 118.053 115.700 -0.377 0.000 2.525 87 S HA 0.619 5.090 4.470 0.003 0.000 0.290 87 S C -0.741 173.588 174.600 -0.453 0.000 1.152 87 S CA -0.637 57.451 58.200 -0.186 0.000 1.072 87 S CB 0.397 63.597 63.200 -0.000 0.000 1.027 87 S HN 0.319 nan 8.310 nan 0.000 0.500 88 F N 1.093 121.093 119.950 0.083 0.000 2.565 88 F HA 0.447 4.975 4.527 0.002 0.000 0.313 88 F C 0.167 175.915 175.800 -0.088 0.000 1.091 88 F CA -0.854 57.103 58.000 -0.071 0.000 0.915 88 F CB 1.624 40.556 39.000 -0.113 0.000 1.208 88 F HN 0.457 nan 8.300 nan 0.000 0.453 89 N N 2.013 120.670 118.700 -0.072 0.000 2.443 89 N HA 0.526 5.268 4.740 0.003 0.000 0.269 89 N C -1.719 173.626 175.510 -0.276 0.000 0.985 89 N CA -0.518 52.471 53.050 -0.102 0.000 0.921 89 N CB 1.244 39.677 38.487 -0.090 0.000 1.195 89 N HN 0.324 nan 8.380 nan 0.000 0.492 90 F N 2.512 122.424 119.950 -0.063 0.000 2.411 90 F HA 0.358 4.887 4.527 0.002 0.000 0.352 90 F C -0.405 175.178 175.800 -0.362 0.000 1.123 90 F CA -0.699 57.237 58.000 -0.108 0.000 1.044 90 F CB 0.642 39.520 39.000 -0.204 0.000 1.135 90 F HN 0.356 nan 8.300 nan 0.000 0.461 91 Y N 2.934 123.286 120.300 0.087 0.000 2.327 91 Y HA 0.529 5.081 4.550 0.002 0.000 0.336 91 Y C 0.157 176.080 175.900 0.039 0.000 1.035 91 Y CA -1.051 57.071 58.100 0.037 0.000 1.165 91 Y CB 1.089 39.517 38.460 -0.054 0.000 1.181 91 Y HN 0.392 nan 8.280 nan 0.000 0.494 92 V N 1.435 121.459 119.914 0.184 0.000 2.823 92 V HA 0.777 4.898 4.120 0.003 0.000 0.312 92 V C -1.493 174.865 176.094 0.441 0.000 1.072 92 V CA -1.233 61.210 62.300 0.238 0.000 0.937 92 V CB 2.403 34.282 31.823 0.092 0.000 1.013 92 V HN 0.578 nan 8.190 nan 0.000 0.430 93 F N 4.244 124.362 119.950 0.280 0.000 2.615 93 F HA 0.768 5.297 4.527 0.002 0.000 0.312 93 F C -2.814 173.034 175.800 0.081 0.000 1.119 93 F CA -1.942 56.177 58.000 0.199 0.000 0.979 93 F CB 3.039 42.107 39.000 0.114 0.000 1.266 93 F HN 0.494 nan 8.300 nan 0.000 0.444 94 P HA 0.060 nan 4.420 nan 0.000 0.252 94 P C -1.036 175.967 177.300 -0.496 0.000 1.727 94 P CA -0.062 62.573 63.100 -0.776 0.000 1.134 94 P CB 0.343 31.661 31.700 -0.637 0.000 1.876 95 K N 5.382 125.676 120.400 -0.177 0.000 2.312 95 K HA 0.243 4.564 4.320 0.003 0.000 0.287 95 K C -1.882 174.722 176.600 0.006 0.000 1.062 95 K CA -1.970 54.348 56.287 0.053 0.000 0.934 95 K CB 0.337 32.939 32.500 0.170 0.000 1.027 95 K HN 0.248 nan 8.250 nan 0.000 0.478 96 P HA -0.062 nan 4.420 nan 0.000 0.268 96 P C 0.093 177.472 177.300 0.132 0.000 1.205 96 P CA -0.176 62.958 63.100 0.058 0.000 0.771 96 P CB 0.414 32.145 31.700 0.052 0.000 0.858 97 F N 2.430 122.368 119.950 -0.020 0.000 2.293 97 F HA -0.059 4.470 4.527 0.003 0.000 0.300 97 F C 0.882 176.687 175.800 0.008 0.000 1.086 97 F CA 0.778 58.776 58.000 -0.004 0.000 1.375 97 F CB 0.097 39.092 39.000 -0.007 0.000 1.045 97 F HN 0.495 nan 8.300 nan 0.000 0.516 98 N N -2.091 116.604 118.700 -0.008 0.000 3.501 98 N HA 0.100 4.841 4.740 0.003 0.000 0.235 98 N C -0.585 174.924 175.510 -0.003 0.000 1.442 98 N CA -0.895 52.108 53.050 -0.077 0.000 0.872 98 N CB 0.727 39.127 38.487 -0.146 0.000 1.414 98 N HN -0.202 nan 8.380 nan 0.000 0.485 99 R N 0.520 121.013 120.500 -0.011 0.000 2.541 99 R HA 0.163 4.504 4.340 0.003 0.000 0.245 99 R C 0.768 177.075 176.300 0.012 0.000 1.154 99 R CA 0.747 56.852 56.100 0.007 0.000 1.179 99 R CB -0.584 29.718 30.300 0.003 0.000 1.189 99 R HN 0.613 nan 8.270 nan 0.000 0.526 100 S N -3.103 112.609 115.700 0.019 0.000 2.539 100 S HA 0.098 4.570 4.470 0.003 0.000 0.226 100 S C 0.795 175.422 174.600 0.045 0.000 1.054 100 S CA -0.027 58.191 58.200 0.029 0.000 0.910 100 S CB 0.102 63.320 63.200 0.030 0.000 0.818 100 S HN 0.219 nan 8.310 nan 0.000 0.490 101 S N 3.084 118.823 115.700 0.065 0.000 2.645 101 S HA 0.560 5.032 4.470 0.003 0.000 0.266 101 S C -2.692 171.933 174.600 0.041 0.000 1.258 101 S CA -1.182 57.060 58.200 0.069 0.000 0.990 101 S CB -0.270 63.004 63.200 0.124 0.000 0.967 101 S HN 0.261 nan 8.310 nan 0.000 0.556 102 P HA 0.210 nan 4.420 nan 0.000 0.268 102 P C -1.156 176.151 177.300 0.011 0.000 1.205 102 P CA 0.087 63.194 63.100 0.013 0.000 0.771 102 P CB 0.228 31.928 31.700 -0.001 0.000 0.858 103 D N 2.450 122.861 120.400 0.019 0.000 2.427 103 D HA 0.195 4.836 4.640 0.003 0.000 0.226 103 D C -0.585 175.738 176.300 0.037 0.000 1.076 103 D CA -0.600 53.418 54.000 0.029 0.000 0.849 103 D CB 0.545 41.367 40.800 0.036 0.000 1.052 103 D HN -0.080 nan 8.370 nan 0.000 0.515 104 V N 4.323 124.261 119.914 0.040 0.000 2.508 104 V HA 0.172 4.293 4.120 0.003 0.000 0.281 104 V C 0.523 176.705 176.094 0.147 0.000 1.041 104 V CA -0.254 62.093 62.300 0.079 0.000 1.016 104 V CB 0.855 32.710 31.823 0.054 0.000 0.984 104 V HN 0.345 nan 8.190 nan 0.000 0.478 105 K N 5.602 126.069 120.400 0.111 0.000 2.211 105 K HA 0.637 4.958 4.320 0.003 0.000 0.275 105 K C -0.596 176.090 176.600 0.143 0.000 1.024 105 K CA -0.089 56.231 56.287 0.054 0.000 0.887 105 K CB 0.933 33.428 32.500 -0.008 0.000 1.084 105 K HN 0.555 nan 8.250 nan 0.000 0.463 106 F N -0.424 119.559 119.950 0.056 0.000 2.593 106 F HA 0.743 5.272 4.527 0.003 0.000 0.320 106 F C -0.653 175.160 175.800 0.022 0.000 1.060 106 F CA -1.589 56.438 58.000 0.045 0.000 0.940 106 F CB 0.800 39.872 39.000 0.120 0.000 1.268 106 F HN 0.041 nan 8.300 nan 0.000 0.475 107 V N 1.179 121.106 119.914 0.021 0.000 2.539 107 V HA 0.421 4.542 4.120 0.003 0.000 0.292 107 V C -0.347 175.905 176.094 0.264 0.000 1.045 107 V CA -0.669 61.558 62.300 -0.122 0.000 0.945 107 V CB 1.173 32.662 31.823 -0.556 0.000 0.993 107 V HN 1.026 nan 8.190 nan 0.000 0.464 108 C N 3.798 123.277 119.300 0.298 0.000 2.382 108 C HA 0.573 5.034 4.460 0.003 0.000 0.327 108 C C 0.054 175.305 174.990 0.437 0.000 1.250 108 C CA -0.676 58.619 59.018 0.463 0.000 1.707 108 C CB 0.990 28.937 27.740 0.345 0.000 2.272 108 C HN 0.937 nan 8.230 nan 0.000 0.506 109 Q N 1.647 121.701 119.800 0.424 0.000 2.325 109 Q HA 0.266 4.608 4.340 0.003 0.000 0.262 109 Q C 0.696 176.798 176.000 0.170 0.000 0.968 109 Q CA -0.194 55.773 55.803 0.274 0.000 0.877 109 Q CB 1.334 30.134 28.738 0.105 0.000 1.253 109 Q HN 0.862 nan 8.270 nan 0.000 0.448 110 S N 1.359 117.136 115.700 0.128 0.000 2.359 110 S HA -0.204 4.268 4.470 0.003 0.000 0.224 110 S C 1.726 176.384 174.600 0.097 0.000 1.035 110 S CA 1.881 60.138 58.200 0.095 0.000 1.018 110 S CB -0.142 63.097 63.200 0.065 0.000 0.876 110 S HN 0.864 nan 8.310 nan 0.000 0.448 111 S N 1.071 116.819 115.700 0.080 0.000 2.399 111 S HA -0.022 4.449 4.470 0.003 0.000 0.231 111 S C 1.868 176.538 174.600 0.116 0.000 1.022 111 S CA 1.293 59.539 58.200 0.077 0.000 0.983 111 S CB -0.423 62.797 63.200 0.033 0.000 0.803 111 S HN 0.355 nan 8.310 nan 0.000 0.480 112 S N 1.412 117.178 115.700 0.110 0.000 2.395 112 S HA 0.187 4.659 4.470 0.003 0.000 0.225 112 S C 1.648 176.396 174.600 0.246 0.000 1.027 112 S CA 0.726 59.015 58.200 0.148 0.000 0.965 112 S CB -0.378 62.857 63.200 0.058 0.000 0.812 112 S HN 0.368 nan 8.310 nan 0.000 0.482 113 I N 2.118 122.831 120.570 0.239 0.000 2.252 113 I HA -0.109 4.063 4.170 0.003 0.000 0.245 113 I C 1.967 178.259 176.117 0.292 0.000 1.102 113 I CA 1.161 62.641 61.300 0.301 0.000 1.385 113 I CB -0.492 37.613 38.000 0.175 0.000 1.064 113 I HN 0.137 nan 8.210 nan 0.000 0.414 114 D N -0.606 119.917 120.400 0.205 0.000 2.117 114 D HA -0.250 4.392 4.640 0.003 0.000 0.197 114 D C 2.070 178.492 176.300 0.204 0.000 0.987 114 D CA 1.021 55.130 54.000 0.181 0.000 0.829 114 D CB -0.101 40.781 40.800 0.137 0.000 0.961 114 D HN 0.256 nan 8.370 nan 0.000 0.460 115 F N 0.787 120.778 119.950 0.068 0.000 2.102 115 F HA -0.092 4.437 4.527 0.002 0.000 0.298 115 F C 1.763 177.591 175.800 0.047 0.000 1.105 115 F CA 1.268 59.284 58.000 0.026 0.000 1.239 115 F CB -0.406 38.575 39.000 -0.031 0.000 0.991 115 F HN -0.031 nan 8.300 nan 0.000 0.474 116 L N -0.183 120.989 121.223 -0.086 0.000 2.093 116 L HA -0.151 4.191 4.340 0.003 0.000 0.208 116 L C 2.781 179.619 176.870 -0.053 0.000 1.085 116 L CA 1.013 55.720 54.840 -0.222 0.000 0.755 116 L CB -1.179 40.755 42.059 -0.208 0.000 0.904 116 L HN 0.262 nan 8.230 nan 0.000 0.435 117 A N 0.278 123.211 122.820 0.189 0.000 1.902 117 A HA -0.230 4.091 4.320 0.003 0.000 0.217 117 A C 2.490 180.120 177.584 0.077 0.000 1.181 117 A CA 2.034 54.223 52.037 0.253 0.000 0.623 117 A CB -0.693 18.512 19.000 0.342 0.000 0.818 117 A HN 0.519 nan 8.150 nan 0.000 0.443 118 S N -1.102 114.595 115.700 -0.004 0.000 2.515 118 S HA -0.080 4.391 4.470 0.003 0.000 0.231 118 S C 1.277 175.815 174.600 -0.103 0.000 0.987 118 S CA 0.985 59.163 58.200 -0.037 0.000 0.936 118 S CB -0.163 63.026 63.200 -0.018 0.000 0.766 118 S HN 0.536 nan 8.310 nan 0.000 0.528 119 Q N 0.700 120.388 119.800 -0.187 0.000 2.246 119 Q HA 0.305 4.647 4.340 0.003 0.000 0.202 119 Q C 1.258 177.225 176.000 -0.055 0.000 0.883 119 Q CA 0.522 56.231 55.803 -0.157 0.000 0.952 119 Q CB -0.007 28.572 28.738 -0.265 0.000 1.078 119 Q HN 0.768 nan 8.270 nan 0.000 0.493 120 G N 1.469 110.253 108.800 -0.026 0.000 2.143 120 G HA2 -0.311 3.650 3.960 0.003 0.000 0.248 120 G HA3 -0.311 3.650 3.960 0.003 0.000 0.248 120 G C -0.179 174.700 174.900 -0.036 0.000 0.991 120 G CA -0.069 45.020 45.100 -0.019 0.000 0.689 120 G HN 0.406 nan 8.290 nan 0.000 0.522 121 F N 1.624 121.442 119.950 -0.220 0.000 2.578 121 F HA 0.436 4.964 4.527 0.002 0.000 0.376 121 F C 0.577 176.091 175.800 -0.477 0.000 1.085 121 F CA -0.116 57.662 58.000 -0.370 0.000 1.260 121 F CB 0.838 39.514 39.000 -0.541 0.000 1.095 121 F HN 0.085 nan 8.300 nan 0.000 0.573 122 D N 6.115 126.009 120.400 -0.843 0.000 2.428 122 D HA 0.088 4.729 4.640 0.003 0.000 0.221 122 D C 0.561 176.432 176.300 -0.716 0.000 1.123 122 D CA -0.175 53.470 54.000 -0.591 0.000 0.869 122 D CB 0.008 40.522 40.800 -0.478 0.000 1.032 122 D HN 0.439 nan 8.370 nan 0.000 0.506 123 F N 1.855 121.738 119.950 -0.113 0.000 2.365 123 F HA -0.092 4.437 4.527 0.003 0.000 0.300 123 F C 2.065 177.835 175.800 -0.050 0.000 1.090 123 F CA 0.307 58.329 58.000 0.037 0.000 1.408 123 F CB -0.146 39.063 39.000 0.349 0.000 1.060 123 F HN 0.333 nan 8.300 nan 0.000 0.534 124 N N 0.679 119.406 118.700 0.045 0.000 2.309 124 N HA -0.128 4.613 4.740 0.003 0.000 0.182 124 N C 1.575 176.966 175.510 -0.199 0.000 1.018 124 N CA 0.880 53.909 53.050 -0.034 0.000 0.876 124 N CB -0.289 38.171 38.487 -0.045 0.000 0.972 124 N HN 0.353 nan 8.380 nan 0.000 0.434 125 K N 0.256 120.412 120.400 -0.407 0.000 2.209 125 K HA -0.022 4.300 4.320 0.003 0.000 0.204 125 K C 1.698 178.055 176.600 -0.405 0.000 1.048 125 K CA 0.675 56.595 56.287 -0.611 0.000 0.940 125 K CB 0.248 31.948 32.500 -1.332 0.000 0.729 125 K HN 0.015 nan 8.250 nan 0.000 0.451 126 V N -0.203 119.488 119.914 -0.373 0.000 2.403 126 V HA -0.072 4.049 4.120 0.003 0.000 0.239 126 V C 1.632 177.430 176.094 -0.493 0.000 1.041 126 V CA 1.177 63.252 62.300 -0.375 0.000 1.051 126 V CB -0.333 31.060 31.823 -0.718 0.000 0.704 126 V HN 0.130 nan 8.190 nan 0.000 0.472 127 F N 0.246 120.060 119.950 -0.226 0.000 2.661 127 F HA 0.093 4.622 4.527 0.003 0.000 0.298 127 F C 2.363 177.967 175.800 -0.328 0.000 1.137 127 F CA 0.695 58.424 58.000 -0.452 0.000 1.454 127 F CB -0.051 38.814 39.000 -0.225 0.000 1.103 127 F HN 0.028 nan 8.300 nan 0.000 0.577 128 R N -0.913 119.548 120.500 -0.065 0.000 2.276 128 R HA 0.167 4.509 4.340 0.003 0.000 0.195 128 R C 0.698 176.976 176.300 -0.036 0.000 0.908 128 R CA 0.302 56.379 56.100 -0.038 0.000 1.083 128 R CB 0.043 30.330 30.300 -0.021 0.000 1.182 128 R HN 0.061 nan 8.270 nan 0.000 0.608 129 N N 0.882 119.542 118.700 -0.066 0.000 2.235 129 N HA 0.092 4.833 4.740 0.003 0.000 0.231 129 N C -0.015 175.507 175.510 0.021 0.000 1.177 129 N CA 0.077 53.107 53.050 -0.033 0.000 0.874 129 N CB 1.429 39.864 38.487 -0.088 0.000 1.097 129 N HN 0.113 nan 8.380 nan 0.000 0.518 130 G N 0.934 109.767 108.800 0.054 0.000 2.432 130 G HA2 0.234 4.196 3.960 0.003 0.000 0.239 130 G HA3 0.234 4.196 3.960 0.003 0.000 0.239 130 G C 0.287 175.294 174.900 0.178 0.000 1.291 130 G CA -0.245 44.958 45.100 0.173 0.000 0.863 130 G HN 0.198 nan 8.290 nan 0.000 0.560 131 I N 4.653 125.315 120.570 0.153 0.000 2.496 131 I HA 0.155 4.327 4.170 0.003 0.000 0.285 131 I C -1.447 174.748 176.117 0.130 0.000 1.080 131 I CA -1.547 59.784 61.300 0.051 0.000 1.404 131 I CB 1.343 39.263 38.000 -0.134 0.000 1.403 131 I HN 0.338 nan 8.210 nan 0.000 0.539 132 P HA 0.218 nan 4.420 nan 0.000 0.276 132 P C -1.547 175.830 177.300 0.129 0.000 1.261 132 P CA -0.021 63.108 63.100 0.048 0.000 0.800 132 P CB 0.791 32.512 31.700 0.034 0.000 1.066 133 Y N -2.182 118.159 120.300 0.068 0.000 2.624 133 Y HA 0.722 5.273 4.550 0.002 0.000 0.334 133 Y C -1.971 173.969 175.900 0.067 0.000 1.155 133 Y CA -1.377 56.779 58.100 0.095 0.000 1.046 133 Y CB 0.827 39.456 38.460 0.281 0.000 1.316 133 Y HN 0.124 nan 8.280 nan 0.000 0.457 134 L N 3.399 124.763 121.223 0.235 0.000 2.410 134 L HA 0.459 4.800 4.340 0.003 0.000 0.270 134 L C -0.732 176.245 176.870 0.178 0.000 0.983 134 L CA -1.049 53.863 54.840 0.120 0.000 0.822 134 L CB 2.260 44.313 42.059 -0.009 0.000 1.285 134 L HN 0.940 nan 8.230 nan 0.000 0.409 135 N N 1.183 119.959 118.700 0.126 0.000 2.327 135 N HA 0.034 4.776 4.740 0.003 0.000 0.257 135 N C 0.626 176.148 175.510 0.020 0.000 1.281 135 N CA -0.357 52.739 53.050 0.076 0.000 0.942 135 N CB 0.473 38.959 38.487 -0.002 0.000 1.199 135 N HN 0.576 nan 8.380 nan 0.000 0.532 136 Q N -0.658 119.112 119.800 -0.050 0.000 2.012 136 Q HA -0.253 4.089 4.340 0.003 0.000 0.211 136 Q C 1.452 177.396 176.000 -0.092 0.000 1.009 136 Q CA 2.044 57.783 55.803 -0.108 0.000 0.866 136 Q CB -0.301 28.236 28.738 -0.336 0.000 0.945 136 Q HN 0.662 nan 8.270 nan 0.000 0.414 137 E N 0.249 120.385 120.200 -0.106 0.000 2.038 137 E HA -0.207 4.144 4.350 0.003 0.000 0.195 137 E C 1.965 178.531 176.600 -0.057 0.000 1.000 137 E CA 1.642 57.995 56.400 -0.077 0.000 0.803 137 E CB -0.202 29.456 29.700 -0.070 0.000 0.750 137 E HN 0.559 nan 8.360 nan 0.000 0.448 138 E N 0.377 120.545 120.200 -0.052 0.000 2.153 138 E HA -0.190 4.161 4.350 0.003 0.000 0.194 138 E C 2.073 178.629 176.600 -0.073 0.000 0.988 138 E CA 0.912 57.279 56.400 -0.055 0.000 0.811 138 E CB -0.049 29.618 29.700 -0.055 0.000 0.746 138 E HN 0.332 nan 8.360 nan 0.000 0.466 139 E N 1.183 121.348 120.200 -0.059 0.000 2.072 139 E HA -0.202 4.149 4.350 0.003 0.000 0.190 139 E C 2.209 178.771 176.600 -0.064 0.000 0.982 139 E CA 0.797 57.158 56.400 -0.065 0.000 0.803 139 E CB 0.110 29.794 29.700 -0.027 0.000 0.755 139 E HN 0.056 nan 8.360 nan 0.000 0.453 140 R N 0.477 120.944 120.500 -0.055 0.000 2.062 140 R HA -0.125 4.217 4.340 0.003 0.000 0.226 140 R C 2.497 178.773 176.300 -0.039 0.000 1.125 140 R CA 1.581 57.652 56.100 -0.048 0.000 0.966 140 R CB -0.243 30.028 30.300 -0.049 0.000 0.861 140 R HN 0.159 nan 8.270 nan 0.000 0.433 141 Q N 0.331 120.108 119.800 -0.038 0.000 2.234 141 Q HA -0.139 4.203 4.340 0.003 0.000 0.206 141 Q C 0.285 176.273 176.000 -0.019 0.000 0.980 141 Q CA 0.972 56.760 55.803 -0.025 0.000 0.869 141 Q CB 0.030 28.754 28.738 -0.022 0.000 0.912 141 Q HN 0.278 nan 8.270 nan 0.000 0.436 142 L N 2.460 123.661 121.223 -0.037 0.000 2.480 142 L HA 0.215 4.556 4.340 0.003 0.000 0.243 142 L C -0.857 175.999 176.870 -0.025 0.000 1.315 142 L CA 0.122 54.941 54.840 -0.034 0.000 1.231 142 L CB -0.249 41.743 42.059 -0.111 0.000 1.444 142 L HN 0.082 nan 8.230 nan 0.000 0.409 262 E N 1.339 121.580 120.200 0.068 0.000 2.204 262 E HA -0.098 4.253 4.350 0.003 0.000 0.194 262 E C 1.496 178.156 176.600 0.100 0.000 0.989 262 E CA 1.593 58.036 56.400 0.073 0.000 0.824 262 E CB 0.019 29.757 29.700 0.064 0.000 0.756 262 E HN 0.527 nan 8.360 nan 0.000 0.477 263 E N -0.327 119.945 120.200 0.121 0.000 2.204 263 E HA -0.185 4.167 4.350 0.003 0.000 0.195 263 E C 1.948 178.699 176.600 0.252 0.000 0.990 263 E CA 1.018 57.526 56.400 0.180 0.000 0.821 263 E CB -0.104 29.702 29.700 0.176 0.000 0.750 263 E HN 0.423 nan 8.360 nan 0.000 0.477 264 L N 0.200 121.524 121.223 0.168 0.000 2.249 264 L HA 0.023 4.365 4.340 0.003 0.000 0.207 264 L C 1.201 178.052 176.870 -0.032 0.000 1.090 264 L CA 0.985 55.832 54.840 0.011 0.000 0.802 264 L CB 0.008 42.061 42.059 -0.010 0.000 0.947 264 L HN 0.086 nan 8.230 nan 0.000 0.453 265 N N -0.606 118.115 118.700 0.035 0.000 2.461 265 N HA -0.088 4.654 4.740 0.003 0.000 0.188 265 N C 0.355 175.918 175.510 0.089 0.000 1.134 265 N CA 0.432 53.510 53.050 0.047 0.000 0.878 265 N CB 0.183 38.703 38.487 0.056 0.000 0.972 265 N HN 0.302 nan 8.380 nan 0.000 0.456 266 D N 0.427 120.890 120.400 0.104 0.000 2.346 266 D HA 0.116 4.757 4.640 0.003 0.000 0.206 266 D C 1.781 178.145 176.300 0.107 0.000 1.001 266 D CA 0.115 54.197 54.000 0.137 0.000 0.871 266 D CB 0.044 40.936 40.800 0.153 0.000 0.943 266 D HN 0.220 nan 8.370 nan 0.000 0.518 267 A N 0.609 123.461 122.820 0.054 0.000 1.872 267 A HA -0.084 4.238 4.320 0.003 0.000 0.214 267 A C 2.275 179.840 177.584 -0.032 0.000 1.187 267 A CA 1.006 53.032 52.037 -0.019 0.000 0.614 267 A CB -0.837 17.965 19.000 -0.330 0.000 0.826 267 A HN 0.154 nan 8.150 nan 0.000 0.442 268 V N -0.119 119.778 119.914 -0.029 0.000 2.380 268 V HA -0.025 4.096 4.120 0.003 0.000 0.251 268 V C 1.901 178.030 176.094 0.060 0.000 1.063 268 V CA 2.494 64.811 62.300 0.028 0.000 1.055 268 V CB -1.353 30.497 31.823 0.045 0.000 0.657 268 V HN 1.286 nan 8.190 nan 0.000 0.455 269 G N -0.229 108.605 108.800 0.056 0.000 2.690 269 G HA2 -0.503 3.459 3.960 0.003 0.000 0.334 269 G HA3 -0.503 3.459 3.960 0.003 0.000 0.334 269 G C 0.758 175.557 174.900 -0.169 0.000 1.250 269 G CA 1.132 46.204 45.100 -0.047 0.000 0.994 269 G HN 0.831 nan 8.290 nan 0.000 0.549 270 F N 2.317 121.994 119.950 -0.454 0.000 2.365 270 F HA 0.095 4.624 4.527 0.003 0.000 0.300 270 F C 2.872 178.349 175.800 -0.540 0.000 1.090 270 F CA 1.997 59.638 58.000 -0.599 0.000 1.408 270 F CB -0.241 38.365 39.000 -0.655 0.000 1.060 270 F HN 0.214 nan 8.300 nan 0.000 0.534 271 S N 0.406 115.832 115.700 -0.458 0.000 2.419 271 S HA -0.193 4.278 4.470 0.003 0.000 0.235 271 S C 1.953 176.215 174.600 -0.564 0.000 1.019 271 S CA 1.054 58.913 58.200 -0.567 0.000 0.982 271 S CB -0.297 62.797 63.200 -0.177 0.000 0.789 271 S HN 0.448 nan 8.310 nan 0.000 0.490 272 R N 0.515 120.872 120.500 -0.238 0.000 2.103 272 R HA -0.114 4.227 4.340 0.003 0.000 0.242 272 R C 2.158 178.305 176.300 -0.256 0.000 1.142 272 R CA 1.590 57.653 56.100 -0.060 0.000 0.960 272 R CB -0.772 29.585 30.300 0.094 0.000 0.858 272 R HN 0.278 nan 8.270 nan 0.000 0.439 273 V N 1.299 120.842 119.914 -0.619 0.000 2.295 273 V HA -0.244 3.877 4.120 0.003 0.000 0.246 273 V C 2.296 177.915 176.094 -0.790 0.000 1.049 273 V CA 1.516 63.333 62.300 -0.806 0.000 1.024 273 V CB -0.436 30.589 31.823 -1.330 0.000 0.648 273 V HN 0.257 nan 8.190 nan 0.000 0.447 274 I N -0.224 119.723 120.570 -1.039 0.000 2.208 274 I HA -0.214 3.957 4.170 0.003 0.000 0.245 274 I C 2.490 178.297 176.117 -0.517 0.000 1.097 274 I CA 1.775 62.588 61.300 -0.812 0.000 1.363 274 I CB -1.536 35.948 38.000 -0.861 0.000 1.051 274 I HN 0.413 nan 8.210 nan 0.000 0.413 275 H N 0.710 119.592 119.070 -0.312 0.000 2.389 275 H HA 0.060 4.618 4.556 0.003 0.000 0.299 275 H C 2.259 177.496 175.328 -0.152 0.000 1.081 275 H CA 1.412 57.349 56.048 -0.185 0.000 1.345 275 H CB -0.179 29.515 29.762 -0.114 0.000 1.393 275 H HN 0.304 nan 8.280 nan 0.000 0.520 276 A N 0.849 123.647 122.820 -0.036 0.000 1.929 276 A HA -0.047 4.275 4.320 0.003 0.000 0.216 276 A C 2.605 180.148 177.584 -0.069 0.000 1.176 276 A CA 0.782 52.813 52.037 -0.010 0.000 0.628 276 A CB -0.603 18.465 19.000 0.114 0.000 0.816 276 A HN 0.269 nan 8.150 nan 0.000 0.444 277 I N -0.299 120.157 120.570 -0.189 0.000 2.315 277 I HA -0.244 3.928 4.170 0.003 0.000 0.248 277 I C 2.910 179.007 176.117 -0.033 0.000 1.117 277 I CA 1.001 62.182 61.300 -0.199 0.000 1.404 277 I CB -0.260 37.567 38.000 -0.289 0.000 1.071 277 I HN 0.350 nan 8.210 nan 0.000 0.419 278 A N 0.867 123.624 122.820 -0.105 0.000 1.897 278 A HA -0.148 4.174 4.320 0.003 0.000 0.215 278 A C 1.967 179.540 177.584 -0.018 0.000 1.181 278 A CA 1.505 53.489 52.037 -0.089 0.000 0.620 278 A CB -0.509 18.396 19.000 -0.158 0.000 0.821 278 A HN 0.383 nan 8.150 nan 0.000 0.443 279 N N 0.482 119.178 118.700 -0.006 0.000 2.494 279 N HA -0.086 4.655 4.740 0.003 0.000 0.182 279 N C 1.794 177.326 175.510 0.036 0.000 1.076 279 N CA 1.280 54.333 53.050 0.005 0.000 0.908 279 N CB -0.183 38.297 38.487 -0.011 0.000 0.967 279 N HN 0.656 nan 8.380 nan 0.000 0.449 280 S N -0.703 115.045 115.700 0.081 0.000 2.436 280 S HA 0.079 4.550 4.470 0.003 0.000 0.228 280 S C 1.747 176.420 174.600 0.122 0.000 1.014 280 S CA 1.018 59.300 58.200 0.137 0.000 0.950 280 S CB -0.157 63.210 63.200 0.278 0.000 0.784 280 S HN 0.364 nan 8.310 nan 0.000 0.504 281 G N 1.307 110.170 108.800 0.104 0.000 2.284 281 G HA2 -0.325 3.636 3.960 0.003 0.000 0.261 281 G HA3 -0.325 3.636 3.960 0.003 0.000 0.261 281 G C 0.137 175.080 174.900 0.072 0.000 0.997 281 G CA 0.602 45.745 45.100 0.072 0.000 0.621 281 G HN 0.642 nan 8.290 nan 0.000 0.534 282 K N 0.120 120.592 120.400 0.119 0.000 2.319 282 K HA 0.494 4.816 4.320 0.003 0.000 0.265 282 K C 0.509 177.119 176.600 0.017 0.000 1.000 282 K CA -0.732 55.574 56.287 0.032 0.000 0.943 282 K CB 0.870 33.319 32.500 -0.086 0.000 0.950 282 K HN 0.230 nan 8.250 nan 0.000 0.485 283 L N 2.386 123.550 121.223 -0.098 0.000 2.499 283 L HA 0.035 4.377 4.340 0.003 0.000 0.273 283 L C -0.937 175.913 176.870 -0.034 0.000 1.195 283 L CA 0.442 55.175 54.840 -0.177 0.000 0.882 283 L CB 0.630 42.508 42.059 -0.301 0.000 1.133 283 L HN 0.266 nan 8.230 nan 0.000 0.483 284 V N 7.015 126.918 119.914 -0.017 0.000 2.378 284 V HA 0.400 4.522 4.120 0.003 0.000 0.288 284 V C 0.068 176.086 176.094 -0.128 0.000 1.016 284 V CA -0.677 61.680 62.300 0.095 0.000 0.840 284 V CB 1.321 33.256 31.823 0.186 0.000 0.994 284 V HN 0.534 nan 8.190 nan 0.000 0.431 285 I N 4.003 124.510 120.570 -0.105 0.000 2.428 285 I HA 0.790 4.962 4.170 0.003 0.000 0.296 285 I C 0.737 176.773 176.117 -0.133 0.000 0.985 285 I CA 0.083 61.246 61.300 -0.228 0.000 1.260 285 I CB 1.443 39.246 38.000 -0.328 0.000 1.389 285 I HN 0.699 nan 8.210 nan 0.000 0.484 286 G N 4.048 112.755 108.800 -0.155 0.000 2.695 286 G HA2 0.356 4.318 3.960 0.003 0.000 0.290 286 G HA3 0.356 4.318 3.960 0.003 0.000 0.290 286 G C -1.732 173.130 174.900 -0.063 0.000 1.410 286 G CA -0.358 44.683 45.100 -0.098 0.000 0.844 286 G HN 0.645 nan 8.290 nan 0.000 0.478 287 H N 1.114 120.114 119.070 -0.116 0.000 2.587 287 H HA 0.310 4.868 4.556 0.002 0.000 0.325 287 H C 0.450 175.731 175.328 -0.078 0.000 1.012 287 H CA -0.250 55.733 56.048 -0.108 0.000 1.213 287 H CB 1.208 30.903 29.762 -0.112 0.000 1.431 287 H HN 0.601 nan 8.280 nan 0.000 0.492 288 N N 4.229 122.706 118.700 -0.373 0.000 2.714 288 N HA -0.207 4.534 4.740 0.003 0.000 0.253 288 N C 0.948 176.415 175.510 -0.072 0.000 1.024 288 N CA 1.117 54.049 53.050 -0.196 0.000 0.726 288 N CB -0.992 37.446 38.487 -0.081 0.000 0.908 288 N HN 0.844 nan 8.380 nan 0.000 0.542 289 M N -2.131 117.412 119.600 -0.094 0.000 2.494 289 M HA 0.104 4.586 4.480 0.003 0.000 0.232 289 M C 1.551 177.832 176.300 -0.032 0.000 1.137 289 M CA 0.061 55.333 55.300 -0.047 0.000 1.012 289 M CB 0.017 32.557 32.600 -0.100 0.000 1.567 289 M HN 0.249 nan 8.290 nan 0.000 0.486 290 L N 1.003 122.176 121.223 -0.083 0.000 1.989 290 L HA -0.216 4.125 4.340 0.003 0.000 0.211 290 L C 2.186 179.032 176.870 -0.040 0.000 1.071 290 L CA 1.548 56.321 54.840 -0.112 0.000 0.749 290 L CB -0.285 41.619 42.059 -0.258 0.000 0.890 290 L HN 0.409 nan 8.230 nan 0.000 0.431 291 L N -0.091 121.119 121.223 -0.022 0.000 2.083 291 L HA -0.254 4.088 4.340 0.003 0.000 0.209 291 L C 2.289 179.202 176.870 0.071 0.000 1.083 291 L CA 1.668 56.474 54.840 -0.057 0.000 0.752 291 L CB -1.021 41.069 42.059 0.053 0.000 0.899 291 L HN 0.302 nan 8.230 nan 0.000 0.433 292 D N -0.995 119.570 120.400 0.274 0.000 2.097 292 D HA -0.148 4.494 4.640 0.003 0.000 0.195 292 D C 2.283 178.775 176.300 0.321 0.000 0.989 292 D CA 1.418 55.643 54.000 0.376 0.000 0.827 292 D CB 0.050 40.992 40.800 0.236 0.000 0.966 292 D HN 0.187 nan 8.370 nan 0.000 0.456 293 V N 1.156 121.209 119.914 0.231 0.000 2.453 293 V HA -0.198 3.924 4.120 0.003 0.000 0.247 293 V C 2.548 178.893 176.094 0.418 0.000 1.048 293 V CA 1.080 63.582 62.300 0.337 0.000 1.049 293 V CB -0.319 31.631 31.823 0.210 0.000 0.672 293 V HN 0.185 nan 8.190 nan 0.000 0.457 294 M N -1.048 118.714 119.600 0.270 0.000 2.067 294 M HA -0.167 4.315 4.480 0.003 0.000 0.260 294 M C 2.372 178.716 176.300 0.075 0.000 1.069 294 M CA 1.816 57.197 55.300 0.135 0.000 1.117 294 M CB -0.780 31.667 32.600 -0.255 0.000 1.334 294 M HN 0.386 nan 8.290 nan 0.000 0.407 295 H N -0.188 118.900 119.070 0.030 0.000 2.387 295 H HA -0.107 4.450 4.556 0.002 0.000 0.299 295 H C 2.181 177.549 175.328 0.067 0.000 1.099 295 H CA 1.951 57.991 56.048 -0.014 0.000 1.315 295 H CB -0.687 28.983 29.762 -0.153 0.000 1.380 295 H HN 0.380 nan 8.280 nan 0.000 0.513 296 T N 0.547 115.327 114.554 0.377 0.000 2.737 296 T HA -0.074 4.277 4.350 0.003 0.000 0.265 296 T C 2.472 177.355 174.700 0.304 0.000 1.038 296 T CA 1.232 63.609 62.100 0.462 0.000 1.144 296 T CB -0.404 68.888 68.868 0.706 0.000 0.866 296 T HN 0.071 nan 8.240 nan 0.000 0.434 297 V N 1.000 121.115 119.914 0.336 0.000 2.261 297 V HA -0.207 3.914 4.120 0.003 0.000 0.246 297 V C 2.294 178.554 176.094 0.277 0.000 1.047 297 V CA 2.081 64.574 62.300 0.321 0.000 1.015 297 V CB -0.763 31.304 31.823 0.407 0.000 0.642 297 V HN 0.515 nan 8.190 nan 0.000 0.446 298 H N 0.543 119.691 119.070 0.129 0.000 2.265 298 H HA -0.227 4.330 4.556 0.003 0.000 0.293 298 H C 2.381 177.669 175.328 -0.066 0.000 1.089 298 H CA 2.587 58.659 56.048 0.040 0.000 1.244 298 H CB -0.158 29.601 29.762 -0.005 0.000 1.355 298 H HN 0.477 nan 8.280 nan 0.000 0.485 299 Q N -1.549 118.062 119.800 -0.314 0.000 2.172 299 Q HA -0.026 4.316 4.340 0.003 0.000 0.200 299 Q C 1.393 177.008 176.000 -0.641 0.000 0.964 299 Q CA 1.383 56.777 55.803 -0.682 0.000 0.855 299 Q CB 0.250 28.225 28.738 -1.272 0.000 0.918 299 Q HN 0.524 nan 8.270 nan 0.000 0.444 300 F N -3.184 116.745 119.950 -0.036 0.000 2.746 300 F HA 0.138 4.667 4.527 0.003 0.000 0.313 300 F C 1.290 177.097 175.800 0.012 0.000 1.095 300 F CA -0.379 57.577 58.000 -0.073 0.000 1.224 300 F CB 0.520 39.398 39.000 -0.204 0.000 1.060 300 F HN -0.001 nan 8.300 nan 0.000 0.584 301 Y N -0.107 120.225 120.300 0.053 0.000 2.697 301 Y HA 0.456 5.007 4.550 0.002 0.000 0.268 301 Y C 0.035 175.964 175.900 0.049 0.000 1.092 301 Y CA -0.565 57.568 58.100 0.054 0.000 1.304 301 Y CB 1.044 39.524 38.460 0.033 0.000 1.446 301 Y HN -0.065 nan 8.280 nan 0.000 0.491 302 C N 2.577 121.874 119.300 -0.005 0.000 3.276 302 C HA 0.403 4.864 4.460 0.003 0.000 0.394 302 C C -2.911 172.113 174.990 0.057 0.000 1.065 302 C CA -1.341 57.621 59.018 -0.094 0.000 1.159 302 C CB 0.829 28.410 27.740 -0.265 0.000 1.527 302 C HN 0.314 nan 8.230 nan 0.000 0.571 303 P HA 0.196 nan 4.420 nan 0.000 0.268 303 P C -0.621 176.855 177.300 0.294 0.000 1.208 303 P CA -0.020 63.183 63.100 0.171 0.000 0.777 303 P CB 0.397 32.157 31.700 0.100 0.000 0.875 304 L N 4.206 125.664 121.223 0.392 0.000 2.499 304 L HA 0.183 4.524 4.340 0.003 0.000 0.273 304 L C -1.218 175.789 176.870 0.229 0.000 1.195 304 L CA -0.840 54.163 54.840 0.272 0.000 0.882 304 L CB -1.229 40.857 42.059 0.046 0.000 1.133 304 L HN 0.397 nan 8.230 nan 0.000 0.483 305 P HA 0.258 nan 4.420 nan 0.000 0.282 305 P C -0.083 177.350 177.300 0.223 0.000 1.287 305 P CA -0.464 62.763 63.100 0.211 0.000 0.792 305 P CB 0.890 32.709 31.700 0.198 0.000 1.163 306 A N -0.025 122.881 122.820 0.144 0.000 1.854 306 A HA -0.032 4.290 4.320 0.003 0.000 0.214 306 A C 0.678 178.332 177.584 0.116 0.000 1.192 306 A CA 1.277 53.390 52.037 0.126 0.000 0.611 306 A CB -1.077 17.967 19.000 0.073 0.000 0.832 306 A HN 0.541 nan 8.150 nan 0.000 0.442 307 D N -0.504 119.922 120.400 0.043 0.000 2.255 307 D HA 0.293 4.935 4.640 0.003 0.000 0.249 307 D C 0.828 177.013 176.300 -0.191 0.000 1.078 307 D CA -0.456 53.521 54.000 -0.038 0.000 0.896 307 D CB 1.530 42.317 40.800 -0.022 0.000 1.194 307 D HN 0.091 nan 8.370 nan 0.000 0.429 308 L N 2.170 123.196 121.223 -0.328 0.000 2.201 308 L HA -0.136 4.205 4.340 0.003 0.000 0.212 308 L C 2.013 178.789 176.870 -0.157 0.000 1.105 308 L CA 1.519 56.057 54.840 -0.504 0.000 0.775 308 L CB -0.500 41.323 42.059 -0.392 0.000 0.913 308 L HN 0.359 nan 8.230 nan 0.000 0.440 309 S N -0.107 115.536 115.700 -0.094 0.000 2.356 309 S HA -0.229 4.243 4.470 0.003 0.000 0.223 309 S C 1.859 176.453 174.600 -0.010 0.000 1.032 309 S CA 1.494 59.671 58.200 -0.039 0.000 1.005 309 S CB -0.312 62.869 63.200 -0.032 0.000 0.867 309 S HN 0.803 nan 8.310 nan 0.000 0.449 310 E N -0.512 119.693 120.200 0.009 0.000 2.285 310 E HA -0.095 4.257 4.350 0.003 0.000 0.194 310 E C 1.826 178.484 176.600 0.097 0.000 0.997 310 E CA 0.676 57.104 56.400 0.047 0.000 0.845 310 E CB -0.519 29.219 29.700 0.063 0.000 0.782 310 E HN 0.630 nan 8.360 nan 0.000 0.491 311 F N 2.702 122.622 119.950 -0.051 0.000 2.134 311 F HA -0.079 4.450 4.527 0.003 0.000 0.299 311 F C 2.109 177.930 175.800 0.036 0.000 1.097 311 F CA 1.265 59.269 58.000 0.006 0.000 1.264 311 F CB 0.000 38.939 39.000 -0.102 0.000 1.001 311 F HN -0.208 nan 8.300 nan 0.000 0.479 312 K N 0.784 121.091 120.400 -0.155 0.000 2.147 312 K HA -0.189 4.132 4.320 0.003 0.000 0.205 312 K C 2.066 178.566 176.600 -0.166 0.000 1.049 312 K CA 1.640 57.808 56.287 -0.197 0.000 0.936 312 K CB -0.318 32.155 32.500 -0.045 0.000 0.722 312 K HN 0.470 nan 8.250 nan 0.000 0.446 313 E N -0.120 120.025 120.200 -0.091 0.000 2.072 313 E HA -0.113 4.239 4.350 0.003 0.000 0.191 313 E C 2.155 178.706 176.600 -0.082 0.000 0.985 313 E CA 1.117 57.484 56.400 -0.055 0.000 0.801 313 E CB 0.005 29.704 29.700 -0.001 0.000 0.750 313 E HN 0.247 nan 8.360 nan 0.000 0.452 314 M N 0.025 119.581 119.600 -0.073 0.000 2.067 314 M HA -0.167 4.315 4.480 0.003 0.000 0.260 314 M C 2.492 178.597 176.300 -0.326 0.000 1.069 314 M CA 1.423 56.663 55.300 -0.101 0.000 1.117 314 M CB -0.569 32.100 32.600 0.115 0.000 1.334 314 M HN 0.069 nan 8.290 nan 0.000 0.407 315 T N 0.354 114.681 114.554 -0.378 0.000 2.685 315 T HA -0.179 4.173 4.350 0.003 0.000 0.268 315 T C 1.675 176.275 174.700 -0.167 0.000 1.034 315 T CA 2.099 64.017 62.100 -0.303 0.000 1.149 315 T CB -0.456 68.147 68.868 -0.443 0.000 0.860 315 T HN 0.442 nan 8.240 nan 0.000 0.449 316 T N 0.524 114.982 114.554 -0.160 0.000 2.962 316 T HA -0.078 4.273 4.350 0.003 0.000 0.270 316 T C 2.149 176.768 174.700 -0.136 0.000 1.088 316 T CA 0.899 62.938 62.100 -0.102 0.000 1.127 316 T CB -0.457 68.367 68.868 -0.073 0.000 0.883 316 T HN 0.501 nan 8.240 nan 0.000 0.493 317 C N 0.342 119.497 119.300 -0.240 0.000 2.485 317 C HA 0.157 4.619 4.460 0.003 0.000 0.278 317 C C 2.749 177.508 174.990 -0.385 0.000 1.356 317 C CA -0.188 58.654 59.018 -0.294 0.000 1.747 317 C CB -0.756 26.749 27.740 -0.392 0.000 2.001 317 C HN 0.350 nan 8.230 nan 0.000 0.501 318 V N -1.182 118.413 119.914 -0.531 0.000 2.535 318 V HA 0.083 4.204 4.120 0.003 0.000 0.246 318 V C 0.287 175.948 176.094 -0.722 0.000 1.045 318 V CA 1.307 63.193 62.300 -0.690 0.000 1.058 318 V CB -0.323 30.994 31.823 -0.845 0.000 0.689 318 V HN 0.490 nan 8.190 nan 0.000 0.461 319 F N 0.675 120.553 119.950 -0.119 0.000 2.824 319 F HA 0.393 4.921 4.527 0.002 0.000 0.375 319 F C -1.576 174.171 175.800 -0.088 0.000 1.190 319 F CA -1.681 56.279 58.000 -0.068 0.000 1.180 319 F CB 1.416 40.388 39.000 -0.048 0.000 1.477 319 F HN -0.017 nan 8.300 nan 0.000 0.542 320 P HA -0.169 nan 4.420 nan 0.000 0.215 320 P C 0.145 177.425 177.300 -0.033 0.000 1.157 320 P CA 1.294 64.396 63.100 0.004 0.000 0.874 320 P CB 0.387 32.085 31.700 -0.002 0.000 0.790 321 R N -0.319 120.135 120.500 -0.076 0.000 2.343 321 R HA 0.516 4.858 4.340 0.003 0.000 0.320 321 R C -0.785 175.378 176.300 -0.229 0.000 0.956 321 R CA -0.833 55.104 56.100 -0.272 0.000 0.836 321 R CB 0.991 31.004 30.300 -0.478 0.000 1.151 321 R HN 0.038 nan 8.270 nan 0.000 0.450 322 L N 3.604 124.682 121.223 -0.241 0.000 2.341 322 L HA 0.644 4.985 4.340 0.003 0.000 0.267 322 L C -1.266 175.496 176.870 -0.180 0.000 1.009 322 L CA -0.880 53.837 54.840 -0.204 0.000 0.819 322 L CB 2.062 44.037 42.059 -0.140 0.000 1.323 322 L HN 0.549 nan 8.230 nan 0.000 0.425 323 L N 2.109 123.218 121.223 -0.190 0.000 2.565 323 L HA 0.455 4.796 4.340 0.003 0.000 0.261 323 L C -1.881 174.886 176.870 -0.171 0.000 0.932 323 L CA -0.379 54.387 54.840 -0.124 0.000 0.878 323 L CB 2.001 43.949 42.059 -0.183 0.000 1.333 323 L HN 0.538 nan 8.230 nan 0.000 0.409 324 D N 2.151 122.479 120.400 -0.120 0.000 2.441 324 D HA 0.204 4.846 4.640 0.003 0.000 0.231 324 D C 1.101 177.285 176.300 -0.193 0.000 1.073 324 D CA -0.008 53.894 54.000 -0.163 0.000 0.850 324 D CB 1.880 42.593 40.800 -0.145 0.000 1.062 324 D HN 0.701 nan 8.370 nan 0.000 0.524 325 T N 1.375 115.804 114.554 -0.209 0.000 2.849 325 T HA -0.204 4.148 4.350 0.003 0.000 0.270 325 T C 1.651 176.187 174.700 -0.273 0.000 1.066 325 T CA 1.000 62.980 62.100 -0.200 0.000 1.130 325 T CB 0.184 69.023 68.868 -0.048 0.000 0.864 325 T HN 0.367 nan 8.240 nan 0.000 0.481 326 K N 0.670 120.762 120.400 -0.513 0.000 2.062 326 K HA 0.129 4.450 4.320 0.003 0.000 0.205 326 K C 2.332 178.800 176.600 -0.220 0.000 1.051 326 K CA 0.783 56.784 56.287 -0.477 0.000 0.941 326 K CB -0.318 31.740 32.500 -0.736 0.000 0.719 326 K HN 0.375 nan 8.250 nan 0.000 0.440 327 L N 0.990 122.107 121.223 -0.177 0.000 2.046 327 L HA -0.174 4.167 4.340 0.003 0.000 0.208 327 L C 2.562 179.428 176.870 -0.005 0.000 1.077 327 L CA 1.337 56.146 54.840 -0.052 0.000 0.747 327 L CB -0.167 41.886 42.059 -0.009 0.000 0.896 327 L HN 0.343 nan 8.230 nan 0.000 0.432 328 M N -0.832 118.713 119.600 -0.092 0.000 2.108 328 M HA -0.224 4.257 4.480 0.003 0.000 0.261 328 M C 2.078 178.236 176.300 -0.236 0.000 1.066 328 M CA 2.079 57.251 55.300 -0.215 0.000 1.107 328 M CB -0.151 32.144 32.600 -0.509 0.000 1.356 328 M HN 0.390 nan 8.290 nan 0.000 0.406 329 A N -1.181 121.486 122.820 -0.255 0.000 2.119 329 A HA -0.029 4.292 4.320 0.003 0.000 0.217 329 A C 1.848 179.458 177.584 0.042 0.000 1.153 329 A CA 1.536 53.478 52.037 -0.159 0.000 0.692 329 A CB -0.395 18.503 19.000 -0.169 0.000 0.799 329 A HN 0.564 nan 8.150 nan 0.000 0.458 330 S N -0.292 115.436 115.700 0.046 0.000 2.556 330 S HA 0.120 4.591 4.470 0.003 0.000 0.216 330 S C 0.239 174.920 174.600 0.135 0.000 0.970 330 S CA 0.068 58.316 58.200 0.081 0.000 0.912 330 S CB 0.206 63.432 63.200 0.043 0.000 0.790 330 S HN 0.482 nan 8.310 nan 0.000 0.504 331 T N 2.634 117.319 114.554 0.218 0.000 2.823 331 T HA 0.343 4.695 4.350 0.003 0.000 0.279 331 T C -0.228 174.664 174.700 0.320 0.000 0.998 331 T CA -0.614 61.649 62.100 0.273 0.000 0.994 331 T CB 1.491 70.603 68.868 0.408 0.000 0.960 331 T HN 0.166 nan 8.240 nan 0.000 0.448 332 Q N 3.108 123.022 119.800 0.191 0.000 2.386 332 Q HA 0.082 4.423 4.340 0.003 0.000 0.282 332 Q C -1.232 174.818 176.000 0.084 0.000 1.050 332 Q CA -1.081 54.790 55.803 0.114 0.000 0.918 332 Q CB 0.524 29.294 28.738 0.054 0.000 1.266 332 Q HN 0.386 nan 8.270 nan 0.000 0.423 333 P HA -0.042 nan 4.420 nan 0.000 0.249 333 P C 0.066 177.315 177.300 -0.084 0.000 1.229 333 P CA 0.701 63.737 63.100 -0.107 0.000 0.788 333 P CB 0.250 31.891 31.700 -0.098 0.000 1.072 334 F N 1.184 121.245 119.950 0.184 0.000 2.234 334 F HA -0.014 4.515 4.527 0.002 0.000 0.299 334 F C 2.592 178.453 175.800 0.102 0.000 1.087 334 F CA 1.012 59.099 58.000 0.144 0.000 1.340 334 F CB -0.626 38.406 39.000 0.053 0.000 1.031 334 F HN -0.112 nan 8.300 nan 0.000 0.500 335 K N 0.968 121.511 120.400 0.237 0.000 2.103 335 K HA -0.214 4.107 4.320 0.003 0.000 0.207 335 K C 1.077 177.746 176.600 0.116 0.000 1.048 335 K CA 2.161 58.541 56.287 0.155 0.000 0.930 335 K CB -0.281 32.294 32.500 0.124 0.000 0.716 335 K HN 0.229 nan 8.250 nan 0.000 0.444 336 D N -0.048 120.413 120.400 0.103 0.000 2.264 336 D HA -0.080 4.562 4.640 0.003 0.000 0.208 336 D C 1.543 177.888 176.300 0.075 0.000 0.966 336 D CA 1.020 55.065 54.000 0.076 0.000 0.864 336 D CB 0.208 41.046 40.800 0.064 0.000 0.933 336 D HN 0.288 nan 8.370 nan 0.000 0.499 337 I N -0.259 120.374 120.570 0.105 0.000 3.039 337 I HA 0.092 4.264 4.170 0.003 0.000 0.270 337 I C 0.541 176.742 176.117 0.139 0.000 1.150 337 I CA 0.033 61.397 61.300 0.107 0.000 1.448 337 I CB 0.492 38.559 38.000 0.112 0.000 1.197 337 I HN -0.152 nan 8.210 nan 0.000 0.450 338 I N 2.022 122.692 120.570 0.166 0.000 2.352 338 I HA 0.012 4.183 4.170 0.003 0.000 0.290 338 I C 1.080 177.243 176.117 0.077 0.000 1.036 338 I CA 0.401 61.771 61.300 0.117 0.000 1.336 338 I CB 0.791 38.842 38.000 0.086 0.000 1.407 338 I HN 0.192 nan 8.210 nan 0.000 0.497 339 N N 4.657 123.391 118.700 0.057 0.000 2.368 339 N HA -0.008 4.733 4.740 0.003 0.000 0.178 339 N C 0.496 176.025 175.510 0.032 0.000 1.021 339 N CA 0.230 53.305 53.050 0.043 0.000 0.875 339 N CB 0.405 38.915 38.487 0.038 0.000 1.020 339 N HN 0.531 nan 8.380 nan 0.000 0.433 340 N N 0.269 118.983 118.700 0.024 0.000 2.442 340 N HA 0.082 4.823 4.740 0.003 0.000 0.274 340 N C -0.413 175.106 175.510 0.014 0.000 1.002 340 N CA -0.053 53.007 53.050 0.017 0.000 0.910 340 N CB 1.781 40.274 38.487 0.011 0.000 1.244 340 N HN 0.136 nan 8.380 nan 0.000 0.492 341 T N -1.191 113.380 114.554 0.028 0.000 3.105 341 T HA 0.077 4.429 4.350 0.003 0.000 0.253 341 T C 0.971 175.744 174.700 0.122 0.000 1.047 341 T CA -0.420 61.713 62.100 0.055 0.000 0.944 341 T CB -0.307 68.584 68.868 0.037 0.000 1.016 341 T HN 0.392 nan 8.240 nan 0.000 0.544 342 S N 1.226 116.962 115.700 0.060 0.000 2.573 342 S HA 0.191 4.663 4.470 0.003 0.000 0.277 342 S C 1.243 175.784 174.600 -0.097 0.000 1.346 342 S CA -0.814 57.406 58.200 0.033 0.000 1.034 342 S CB 0.626 63.828 63.200 0.004 0.000 0.879 342 S HN 0.166 nan 8.310 nan 0.000 0.528 343 L N 2.985 124.039 121.223 -0.281 0.000 2.046 343 L HA 0.090 4.431 4.340 0.003 0.000 0.208 343 L C 2.614 179.334 176.870 -0.249 0.000 1.077 343 L CA 2.411 56.948 54.840 -0.504 0.000 0.747 343 L CB -1.683 40.030 42.059 -0.577 0.000 0.896 343 L HN 0.972 nan 8.230 nan 0.000 0.432 344 A N -1.263 121.481 122.820 -0.126 0.000 1.898 344 A HA -0.156 4.166 4.320 0.003 0.000 0.216 344 A C 2.195 179.747 177.584 -0.054 0.000 1.181 344 A CA 1.457 53.459 52.037 -0.058 0.000 0.620 344 A CB -0.520 18.485 19.000 0.008 0.000 0.819 344 A HN 0.430 nan 8.150 nan 0.000 0.442 345 E N -0.501 119.669 120.200 -0.049 0.000 2.072 345 E HA -0.116 4.236 4.350 0.003 0.000 0.191 345 E C 1.862 178.427 176.600 -0.059 0.000 0.985 345 E CA 0.832 57.211 56.400 -0.036 0.000 0.801 345 E CB -0.389 29.300 29.700 -0.018 0.000 0.750 345 E HN 0.444 nan 8.360 nan 0.000 0.452 346 L N 1.288 122.458 121.223 -0.089 0.000 2.017 346 L HA -0.194 4.147 4.340 0.003 0.000 0.208 346 L C 1.983 178.756 176.870 -0.163 0.000 1.073 346 L CA 2.433 57.198 54.840 -0.125 0.000 0.745 346 L CB -0.702 41.281 42.059 -0.126 0.000 0.894 346 L HN 0.220 nan 8.230 nan 0.000 0.432 347 E N -1.557 118.548 120.200 -0.158 0.000 2.274 347 E HA -0.205 4.147 4.350 0.003 0.000 0.194 347 E C 1.962 178.503 176.600 -0.098 0.000 0.996 347 E CA 0.922 57.229 56.400 -0.155 0.000 0.840 347 E CB -0.171 29.429 29.700 -0.167 0.000 0.772 347 E HN 0.217 nan 8.360 nan 0.000 0.491 348 K N 0.522 120.882 120.400 -0.066 0.000 2.076 348 K HA 0.039 4.361 4.320 0.003 0.000 0.204 348 K C 2.081 178.672 176.600 -0.015 0.000 1.051 348 K CA 1.006 57.278 56.287 -0.025 0.000 0.949 348 K CB -0.053 32.441 32.500 -0.009 0.000 0.726 348 K HN 0.003 nan 8.250 nan 0.000 0.443 349 R N 0.525 121.006 120.500 -0.031 0.000 2.115 349 R HA 0.089 4.430 4.340 0.003 0.000 0.230 349 R C 1.551 177.856 176.300 0.009 0.000 1.111 349 R CA 1.201 57.303 56.100 0.004 0.000 0.976 349 R CB -0.502 29.795 30.300 -0.004 0.000 0.870 349 R HN 0.180 nan 8.270 nan 0.000 0.445 350 L N 0.113 121.254 121.223 -0.137 0.000 2.610 350 L HA 0.020 4.361 4.340 0.003 0.000 0.232 350 L C 1.722 178.587 176.870 -0.008 0.000 1.149 350 L CA 0.792 55.494 54.840 -0.229 0.000 0.872 350 L CB -0.113 41.710 42.059 -0.394 0.000 0.992 350 L HN 0.111 nan 8.230 nan 0.000 0.447 351 K N 0.009 120.423 120.400 0.024 0.000 2.243 351 K HA 0.028 4.349 4.320 0.003 0.000 0.201 351 K C 0.246 176.902 176.600 0.094 0.000 1.051 351 K CA 0.509 56.830 56.287 0.056 0.000 0.970 351 K CB 0.275 32.797 32.500 0.037 0.000 0.755 351 K HN 0.354 nan 8.250 nan 0.000 0.465 352 E N 0.587 120.858 120.200 0.118 0.000 2.227 352 E HA 0.106 4.457 4.350 0.003 0.000 0.268 352 E C -0.517 176.157 176.600 0.124 0.000 0.990 352 E CA -0.726 55.736 56.400 0.105 0.000 0.856 352 E CB 1.243 30.989 29.700 0.078 0.000 1.159 352 E HN 0.045 nan 8.360 nan 0.000 0.401 353 T N -0.760 113.816 114.554 0.036 0.000 2.937 353 T HA 0.045 4.396 4.350 0.003 0.000 0.316 353 T C -1.581 173.004 174.700 -0.192 0.000 1.079 353 T CA -1.131 60.934 62.100 -0.057 0.000 1.131 353 T CB 0.390 69.229 68.868 -0.050 0.000 1.000 353 T HN 0.335 nan 8.240 nan 0.000 0.549 354 P HA 0.208 nan 4.420 nan 0.000 0.257 354 P C -0.315 176.750 177.300 -0.393 0.000 1.281 354 P CA -0.243 62.611 63.100 -0.410 0.000 0.826 354 P CB -0.094 31.355 31.700 -0.419 0.000 1.237 355 F N 1.076 121.000 119.950 -0.043 0.000 2.370 355 F HA 0.323 4.852 4.527 0.002 0.000 0.319 355 F C 1.204 177.024 175.800 0.034 0.000 1.129 355 F CA -0.503 57.500 58.000 0.004 0.000 1.109 355 F CB 0.438 39.408 39.000 -0.050 0.000 1.262 355 F HN -0.211 nan 8.300 nan 0.000 0.534 356 N N 1.365 120.217 118.700 0.252 0.000 2.310 356 N HA 0.273 5.014 4.740 0.003 0.000 0.292 356 N C -2.982 172.606 175.510 0.130 0.000 1.049 356 N CA -1.431 51.712 53.050 0.155 0.000 0.849 356 N CB 2.088 40.652 38.487 0.128 0.000 1.532 356 N HN 0.188 nan 8.380 nan 0.000 0.479 357 P HA 0.146 nan 4.420 nan 0.000 0.268 357 P C -2.468 174.889 177.300 0.096 0.000 1.204 357 P CA -0.592 62.554 63.100 0.076 0.000 0.768 357 P CB -0.161 31.580 31.700 0.069 0.000 0.842 358 P HA 0.229 nan 4.420 nan 0.000 0.279 358 P C -0.332 177.073 177.300 0.174 0.000 1.239 358 P CA -0.373 62.821 63.100 0.157 0.000 0.789 358 P CB 0.998 32.792 31.700 0.156 0.000 0.933 359 K N 1.709 122.228 120.400 0.198 0.000 2.312 359 K HA 0.375 4.696 4.320 0.003 0.000 0.287 359 K C -0.904 175.830 176.600 0.223 0.000 1.062 359 K CA -0.443 55.945 56.287 0.168 0.000 0.934 359 K CB 0.392 32.965 32.500 0.123 0.000 1.027 359 K HN 0.295 nan 8.250 nan 0.000 0.478 360 V N 3.365 123.401 119.914 0.203 0.000 2.971 360 V HA 0.464 4.585 4.120 0.003 0.000 0.309 360 V C -1.694 174.510 176.094 0.183 0.000 1.130 360 V CA -0.553 61.896 62.300 0.248 0.000 0.964 360 V CB 2.220 34.224 31.823 0.302 0.000 1.029 360 V HN 0.972 nan 8.190 nan 0.000 0.427 361 E N 2.320 122.609 120.200 0.148 0.000 2.383 361 E HA 0.605 4.956 4.350 0.003 0.000 0.275 361 E C -1.329 175.294 176.600 0.038 0.000 0.918 361 E CA -0.470 55.979 56.400 0.082 0.000 0.764 361 E CB 2.403 32.128 29.700 0.042 0.000 1.252 361 E HN 0.782 nan 8.360 nan 0.000 0.449 362 S N 0.954 116.653 115.700 -0.002 0.000 2.610 362 S HA 0.647 5.118 4.470 0.003 0.000 0.273 362 S C -0.398 174.167 174.600 -0.059 0.000 1.274 362 S CA -0.203 57.959 58.200 -0.062 0.000 1.023 362 S CB 0.832 63.983 63.200 -0.081 0.000 0.962 362 S HN 0.572 nan 8.310 nan 0.000 0.523 363 A N 2.529 125.279 122.820 -0.116 0.000 2.445 363 A HA 0.328 4.649 4.320 0.003 0.000 0.242 363 A C 0.172 177.787 177.584 0.052 0.000 1.075 363 A CA -0.324 51.656 52.037 -0.095 0.000 0.777 363 A CB -0.120 18.685 19.000 -0.324 0.000 1.013 363 A HN 0.871 nan 8.150 nan 0.000 0.493 364 E N 1.096 121.329 120.200 0.056 0.000 2.729 364 E HA 0.285 4.637 4.350 0.003 0.000 0.246 364 E C 1.167 177.856 176.600 0.147 0.000 0.984 364 E CA 1.610 58.055 56.400 0.075 0.000 0.951 364 E CB -0.622 29.109 29.700 0.052 0.000 0.914 364 E HN 1.754 nan 8.360 nan 0.000 0.509 365 G N 3.377 112.227 108.800 0.085 0.000 2.157 365 G HA2 -0.277 3.684 3.960 0.003 0.000 0.248 365 G HA3 -0.277 3.684 3.960 0.003 0.000 0.248 365 G C -0.134 174.734 174.900 -0.054 0.000 0.979 365 G CA 0.047 45.155 45.100 0.014 0.000 0.650 365 G HN 0.403 nan 8.290 nan 0.000 0.529 366 F N 1.186 121.061 119.950 -0.125 0.000 2.425 366 F HA 0.620 5.148 4.527 0.002 0.000 0.331 366 F C -1.456 174.219 175.800 -0.209 0.000 1.085 366 F CA -2.357 55.534 58.000 -0.183 0.000 1.028 366 F CB 1.321 40.189 39.000 -0.220 0.000 1.177 366 F HN -0.149 nan 8.300 nan 0.000 0.487 367 P HA 0.250 nan 4.420 nan 0.000 0.270 367 P C -1.035 176.102 177.300 -0.272 0.000 1.223 367 P CA -0.210 62.765 63.100 -0.208 0.000 0.785 367 P CB 0.755 32.291 31.700 -0.272 0.000 0.923 368 S N -0.281 115.206 115.700 -0.355 0.000 2.638 368 S HA 0.647 5.118 4.470 0.003 0.000 0.274 368 S C -1.272 173.024 174.600 -0.508 0.000 1.157 368 S CA -0.744 57.200 58.200 -0.427 0.000 0.826 368 S CB 0.727 63.796 63.200 -0.219 0.000 1.139 368 S HN 0.283 nan 8.310 nan 0.000 0.474 376 L N 4.305 125.403 121.223 -0.207 0.000 2.513 376 L HA 0.095 4.436 4.340 0.003 0.000 0.272 376 L C 1.003 177.831 176.870 -0.070 0.000 1.187 376 L CA 0.658 55.438 54.840 -0.100 0.000 0.895 376 L CB -0.439 41.580 42.059 -0.065 0.000 1.147 376 L HN 0.624 nan 8.230 nan 0.000 0.483 377 H N 5.613 124.654 119.070 -0.048 0.000 3.195 377 H HA -0.029 4.528 4.556 0.003 0.000 0.302 377 H C -0.025 175.323 175.328 0.032 0.000 0.950 377 H CA 1.086 57.167 56.048 0.054 0.000 1.398 377 H CB 0.429 30.248 29.762 0.094 0.000 1.377 377 H HN 0.657 nan 8.280 nan 0.000 0.572 378 E N 3.573 123.721 120.200 -0.087 0.000 2.478 378 E HA 0.204 4.556 4.350 0.003 0.000 0.293 378 E C -0.184 176.400 176.600 -0.027 0.000 1.011 378 E CA 0.053 56.476 56.400 0.038 0.000 0.834 378 E CB 0.937 30.695 29.700 0.096 0.000 1.226 378 E HN 0.623 nan 8.360 nan 0.000 0.419 379 A N 3.757 126.578 122.820 0.002 0.000 1.882 379 A HA -0.264 4.058 4.320 0.003 0.000 0.220 379 A C 1.824 179.400 177.584 -0.014 0.000 1.253 379 A CA 2.988 55.001 52.037 -0.041 0.000 0.664 379 A CB -1.424 17.562 19.000 -0.023 0.000 0.838 379 A HN 0.803 nan 8.150 nan 0.000 0.460 380 G N -2.490 106.355 108.800 0.075 0.000 2.442 380 G HA2 -0.265 3.697 3.960 0.003 0.000 0.219 380 G HA3 -0.265 3.697 3.960 0.003 0.000 0.219 380 G C 1.548 176.523 174.900 0.125 0.000 1.141 380 G CA 1.408 46.604 45.100 0.161 0.000 0.763 380 G HN 0.629 nan 8.290 nan 0.000 0.554 381 Y N 1.905 122.096 120.300 -0.181 0.000 2.145 381 Y HA -0.100 4.452 4.550 0.003 0.000 0.286 381 Y C 2.350 178.071 175.900 -0.298 0.000 1.145 381 Y CA 1.949 59.663 58.100 -0.644 0.000 1.148 381 Y CB -0.224 37.822 38.460 -0.691 0.000 0.981 381 Y HN 0.211 nan 8.280 nan 0.000 0.507 382 D N -0.076 120.122 120.400 -0.338 0.000 2.178 382 D HA -0.122 4.519 4.640 0.003 0.000 0.202 382 D C 2.235 178.394 176.300 -0.235 0.000 0.974 382 D CA 1.338 55.115 54.000 -0.370 0.000 0.841 382 D CB -0.508 40.092 40.800 -0.334 0.000 0.953 382 D HN 0.465 nan 8.370 nan 0.000 0.478 383 A N -0.089 122.667 122.820 -0.107 0.000 1.898 383 A HA -0.202 4.120 4.320 0.003 0.000 0.216 383 A C 2.147 179.797 177.584 0.109 0.000 1.181 383 A CA 1.136 53.183 52.037 0.016 0.000 0.620 383 A CB -0.982 18.070 19.000 0.086 0.000 0.819 383 A HN 0.346 nan 8.150 nan 0.000 0.442 384 Y N 0.693 120.961 120.300 -0.054 0.000 2.145 384 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 384 Y C 1.990 177.866 175.900 -0.039 0.000 1.145 384 Y CA 1.669 59.783 58.100 0.023 0.000 1.148 384 Y CB -0.142 38.270 38.460 -0.079 0.000 0.981 384 Y HN 0.229 nan 8.280 nan 0.000 0.507 385 I N -0.209 120.138 120.570 -0.372 0.000 2.361 385 I HA -0.258 3.913 4.170 0.003 0.000 0.251 385 I C 2.150 178.082 176.117 -0.308 0.000 1.133 385 I CA 1.704 62.737 61.300 -0.446 0.000 1.413 385 I CB -1.680 35.996 38.000 -0.541 0.000 1.073 385 I HN 0.286 nan 8.210 nan 0.000 0.424 386 T N 0.632 115.055 114.554 -0.218 0.000 2.821 386 T HA -0.060 4.292 4.350 0.003 0.000 0.267 386 T C 1.923 176.541 174.700 -0.137 0.000 1.046 386 T CA 1.378 63.389 62.100 -0.148 0.000 1.139 386 T CB -0.464 68.356 68.868 -0.079 0.000 0.871 386 T HN 0.516 nan 8.240 nan 0.000 0.454 387 G N 1.360 110.088 108.800 -0.121 0.000 2.404 387 G HA2 -0.076 3.885 3.960 0.003 0.000 0.215 387 G HA3 -0.076 3.885 3.960 0.003 0.000 0.215 387 G C 1.471 176.141 174.900 -0.384 0.000 1.174 387 G CA 0.281 45.186 45.100 -0.325 0.000 0.780 387 G HN 0.436 nan 8.290 nan 0.000 0.537 388 L N 0.145 121.185 121.223 -0.305 0.000 2.127 388 L HA -0.146 4.196 4.340 0.003 0.000 0.211 388 L C 2.996 179.719 176.870 -0.245 0.000 1.089 388 L CA 0.663 55.343 54.840 -0.266 0.000 0.757 388 L CB -0.572 41.307 42.059 -0.301 0.000 0.899 388 L HN 0.272 nan 8.230 nan 0.000 0.434 389 C N -0.701 118.453 119.300 -0.244 0.000 2.462 389 C HA -0.184 4.277 4.460 0.003 0.000 0.278 389 C C 2.705 177.524 174.990 -0.285 0.000 1.253 389 C CA 0.312 59.175 59.018 -0.259 0.000 1.713 389 C CB -0.808 26.794 27.740 -0.230 0.000 2.049 389 C HN 0.569 nan 8.230 nan 0.000 0.477 390 F N 1.978 121.689 119.950 -0.400 0.000 2.087 390 F HA -0.203 4.325 4.527 0.002 0.000 0.299 390 F C 2.022 177.571 175.800 -0.418 0.000 1.100 390 F CA 1.733 59.453 58.000 -0.466 0.000 1.226 390 F CB -0.642 38.017 39.000 -0.570 0.000 0.983 390 F HN 0.192 nan 8.300 nan 0.000 0.479 391 I N -0.381 119.836 120.570 -0.587 0.000 2.286 391 I HA -0.324 3.847 4.170 0.003 0.000 0.248 391 I C 2.395 178.305 176.117 -0.345 0.000 1.115 391 I CA 1.579 62.547 61.300 -0.553 0.000 1.392 391 I CB -0.655 37.151 38.000 -0.323 0.000 1.065 391 I HN 0.108 nan 8.210 nan 0.000 0.418 392 S N 0.242 115.789 115.700 -0.256 0.000 2.406 392 S HA -0.070 4.402 4.470 0.003 0.000 0.228 392 S C 1.984 176.535 174.600 -0.081 0.000 1.020 392 S CA 1.186 59.312 58.200 -0.123 0.000 0.965 392 S CB -0.142 62.971 63.200 -0.145 0.000 0.798 392 S HN 0.357 nan 8.310 nan 0.000 0.488 393 M N 1.108 120.536 119.600 -0.287 0.000 2.156 393 M HA 0.002 4.483 4.480 0.003 0.000 0.264 393 M C 2.601 178.889 176.300 -0.020 0.000 1.067 393 M CA 1.234 56.421 55.300 -0.188 0.000 1.131 393 M CB -0.600 31.502 32.600 -0.830 0.000 1.368 393 M HN 0.392 nan 8.290 nan 0.000 0.416 394 A N 1.155 123.723 122.820 -0.421 0.000 1.883 394 A HA -0.202 4.119 4.320 0.003 0.000 0.217 394 A C 1.854 179.344 177.584 -0.157 0.000 1.186 394 A CA 2.045 53.831 52.037 -0.419 0.000 0.624 394 A CB -0.858 17.595 19.000 -0.912 0.000 0.822 394 A HN 0.470 nan 8.150 nan 0.000 0.444 395 N N -1.500 117.133 118.700 -0.112 0.000 2.142 395 N HA -0.158 4.584 4.740 0.003 0.000 0.186 395 N C 1.551 177.142 175.510 0.136 0.000 1.023 395 N CA 1.595 54.646 53.050 0.001 0.000 0.852 395 N CB -0.685 37.829 38.487 0.045 0.000 0.998 395 N HN 0.647 nan 8.380 nan 0.000 0.424 396 Y N 1.819 122.216 120.300 0.163 0.000 2.207 396 Y HA -0.088 4.464 4.550 0.003 0.000 0.287 396 Y C 2.041 178.094 175.900 0.256 0.000 1.156 396 Y CA 1.185 59.434 58.100 0.249 0.000 1.182 396 Y CB -0.445 38.313 38.460 0.497 0.000 0.979 396 Y HN 0.001 nan 8.280 nan 0.000 0.521 397 L N -0.648 120.638 121.223 0.106 0.000 2.191 397 L HA -0.172 4.170 4.340 0.003 0.000 0.212 397 L C 2.647 179.556 176.870 0.065 0.000 1.103 397 L CA 1.091 55.925 54.840 -0.010 0.000 0.769 397 L CB -1.129 40.931 42.059 0.001 0.000 0.908 397 L HN 0.399 nan 8.230 nan 0.000 0.438 398 G N -0.318 108.495 108.800 0.022 0.000 2.479 398 G HA2 -0.266 3.695 3.960 0.003 0.000 0.220 398 G HA3 -0.266 3.695 3.960 0.003 0.000 0.220 398 G C 1.671 176.571 174.900 -0.001 0.000 1.115 398 G CA 0.941 46.048 45.100 0.011 0.000 0.757 398 G HN 0.531 nan 8.290 nan 0.000 0.560 399 S N -0.245 115.419 115.700 -0.059 0.000 2.603 399 S HA 0.145 4.617 4.470 0.003 0.000 0.229 399 S C 1.263 175.666 174.600 -0.328 0.000 0.972 399 S CA 0.056 58.125 58.200 -0.219 0.000 0.935 399 S CB -0.355 62.605 63.200 -0.399 0.000 0.769 399 S HN 0.174 nan 8.310 nan 0.000 0.536 400 F N 1.663 121.485 119.950 -0.213 0.000 2.645 400 F HA 0.525 5.053 4.527 0.002 0.000 0.300 400 F C 0.442 176.179 175.800 -0.104 0.000 1.115 400 F CA -0.677 57.226 58.000 -0.161 0.000 1.355 400 F CB -0.110 38.789 39.000 -0.169 0.000 1.026 400 F HN 0.112 nan 8.300 nan 0.000 0.536 401 L N -0.266 120.978 121.223 0.035 0.000 2.322 401 L HA 0.586 4.928 4.340 0.003 0.000 0.269 401 L C 0.131 176.991 176.870 -0.018 0.000 1.012 401 L CA -0.981 53.868 54.840 0.014 0.000 0.815 401 L CB 1.976 44.044 42.059 0.015 0.000 1.295 401 L HN -0.047 nan 8.230 nan 0.000 0.438 402 S N 0.605 116.298 115.700 -0.012 0.000 2.733 402 S HA 0.646 5.117 4.470 0.003 0.000 0.307 402 S C -2.032 172.562 174.600 -0.009 0.000 1.127 402 S CA -1.006 57.182 58.200 -0.019 0.000 1.097 402 S CB 0.895 64.082 63.200 -0.022 0.000 1.003 402 S HN 0.493 nan 8.310 nan 0.000 0.477 403 P HA 0.478 nan 4.420 nan 0.000 0.274 403 P C -2.856 174.437 177.300 -0.012 0.000 1.246 403 P CA -1.466 61.627 63.100 -0.012 0.000 0.795 403 P CB -0.367 31.331 31.700 -0.004 0.000 1.006 404 P HA 0.188 nan 4.420 nan 0.000 0.271 404 P C -0.630 176.669 177.300 -0.001 0.000 1.216 404 P CA -0.034 63.050 63.100 -0.027 0.000 0.776 404 P CB 0.912 32.580 31.700 -0.053 0.000 0.881 405 K N 2.355 122.760 120.400 0.007 0.000 2.182 405 K HA 0.407 4.729 4.320 0.003 0.000 0.262 405 K C 1.058 177.680 176.600 0.038 0.000 0.957 405 K CA -0.712 55.593 56.287 0.031 0.000 0.842 405 K CB 1.573 34.092 32.500 0.032 0.000 1.099 405 K HN 0.366 nan 8.250 nan 0.000 0.438 406 I N 0.746 121.358 120.570 0.070 0.000 3.427 406 I HA -0.043 4.128 4.170 0.003 0.000 0.288 406 I C 0.619 176.816 176.117 0.132 0.000 1.249 406 I CA 0.370 61.725 61.300 0.090 0.000 1.421 406 I CB 0.151 38.207 38.000 0.093 0.000 1.086 406 I HN 0.542 nan 8.210 nan 0.000 0.448 407 H N 1.563 120.642 119.070 0.016 0.000 2.744 407 H HA 0.471 5.028 4.556 0.002 0.000 0.339 407 H C -1.663 173.629 175.328 -0.062 0.000 1.004 407 H CA -0.369 55.657 56.048 -0.036 0.000 1.257 407 H CB 2.177 31.895 29.762 -0.072 0.000 1.552 407 H HN -0.242 nan 8.280 nan 0.000 0.522 408 V N 4.367 123.883 119.914 -0.663 0.000 2.495 408 V HA 0.161 4.282 4.120 0.003 0.000 0.298 408 V C 0.642 176.331 176.094 -0.675 0.000 1.031 408 V CA -0.687 61.324 62.300 -0.482 0.000 0.871 408 V CB 1.470 33.141 31.823 -0.252 0.000 0.988 408 V HN 0.853 nan 8.190 nan 0.000 0.432 409 S N 3.976 119.449 115.700 -0.377 0.000 2.600 409 S HA 0.441 4.913 4.470 0.003 0.000 0.265 409 S C 1.384 175.991 174.600 0.011 0.000 1.325 409 S CA 0.249 58.363 58.200 -0.143 0.000 1.002 409 S CB 1.520 64.758 63.200 0.064 0.000 0.921 409 S HN 1.104 nan 8.310 nan 0.000 0.554 410 A N 2.714 125.639 122.820 0.174 0.000 2.168 410 A HA 0.129 4.450 4.320 0.003 0.000 0.215 410 A C 2.092 179.845 177.584 0.281 0.000 1.152 410 A CA 0.586 52.786 52.037 0.273 0.000 0.716 410 A CB -0.355 18.813 19.000 0.280 0.000 0.794 410 A HN 0.893 nan 8.150 nan 0.000 0.465 411 R N -0.436 120.193 120.500 0.216 0.000 2.312 411 R HA 0.135 4.477 4.340 0.003 0.000 0.205 411 R C 0.882 177.272 176.300 0.151 0.000 0.904 411 R CA 0.366 56.593 56.100 0.212 0.000 1.052 411 R CB 0.105 30.507 30.300 0.169 0.000 1.014 411 R HN 0.374 nan 8.270 nan 0.000 0.503 412 S N 1.103 116.861 115.700 0.096 0.000 2.563 412 S HA -0.039 4.432 4.470 0.003 0.000 0.284 412 S C 1.074 175.669 174.600 -0.008 0.000 1.331 412 S CA 0.039 58.259 58.200 0.034 0.000 1.047 412 S CB 0.738 63.936 63.200 -0.003 0.000 0.859 412 S HN 0.174 nan 8.310 nan 0.000 0.514 413 K N 3.337 123.721 120.400 -0.027 0.000 2.365 413 K HA 0.026 4.347 4.320 0.003 0.000 0.199 413 K C 1.761 178.300 176.600 -0.102 0.000 1.045 413 K CA 0.673 56.917 56.287 -0.072 0.000 0.962 413 K CB -0.268 32.204 32.500 -0.048 0.000 0.759 413 K HN 0.611 nan 8.250 nan 0.000 0.469 414 L N 0.676 121.861 121.223 -0.062 0.000 2.191 414 L HA -0.160 4.182 4.340 0.003 0.000 0.212 414 L C 2.024 178.905 176.870 0.017 0.000 1.103 414 L CA 1.181 55.997 54.840 -0.039 0.000 0.769 414 L CB -0.256 41.791 42.059 -0.020 0.000 0.908 414 L HN 0.174 nan 8.230 nan 0.000 0.438 415 I N -1.551 118.997 120.570 -0.038 0.000 3.645 415 I HA -0.096 4.075 4.170 0.003 0.000 0.300 415 I C 2.116 177.951 176.117 -0.471 0.000 1.260 415 I CA 0.177 61.481 61.300 0.007 0.000 1.365 415 I CB -0.015 38.009 38.000 0.040 0.000 1.077 415 I HN 0.134 nan 8.210 nan 0.000 0.439 416 E N 1.905 121.704 120.200 -0.668 0.000 2.086 416 E HA -0.217 4.134 4.350 0.003 0.000 0.200 416 E C -0.706 175.566 176.600 -0.546 0.000 1.012 416 E CA 1.775 57.673 56.400 -0.836 0.000 0.812 416 E CB -0.813 28.661 29.700 -0.377 0.000 0.743 416 E HN 0.398 nan 8.360 nan 0.000 0.453 417 P HA -0.157 nan 4.420 nan 0.000 0.226 417 P C 0.328 177.274 177.300 -0.590 0.000 1.146 417 P CA 1.235 64.023 63.100 -0.520 0.000 0.773 417 P CB -0.055 31.247 31.700 -0.662 0.000 0.772 418 F N -2.262 117.602 119.950 -0.142 0.000 2.721 418 F HA 0.251 4.780 4.527 0.002 0.000 0.301 418 F C 1.469 177.341 175.800 0.120 0.000 1.096 418 F CA -0.536 57.457 58.000 -0.013 0.000 1.308 418 F CB -0.364 38.642 39.000 0.011 0.000 1.086 418 F HN -0.250 nan 8.300 nan 0.000 0.587 419 F N 1.665 121.674 119.950 0.099 0.000 2.496 419 F HA 0.032 4.561 4.527 0.002 0.000 0.344 419 F C 1.045 176.858 175.800 0.021 0.000 1.155 419 F CA -0.585 57.438 58.000 0.038 0.000 1.302 419 F CB 0.208 39.219 39.000 0.018 0.000 1.159 419 F HN 0.025 nan 8.300 nan 0.000 0.595 420 N N 1.945 120.758 118.700 0.187 0.000 2.707 420 N HA -0.227 4.515 4.740 0.003 0.000 0.253 420 N C -1.050 174.522 175.510 0.103 0.000 0.998 420 N CA 0.999 54.105 53.050 0.093 0.000 0.751 420 N CB -0.901 37.634 38.487 0.081 0.000 0.920 420 N HN 0.517 nan 8.380 nan 0.000 0.539 421 K N 0.385 120.848 120.400 0.105 0.000 2.471 421 K HA 0.437 4.758 4.320 0.003 0.000 0.252 421 K C 0.303 176.950 176.600 0.078 0.000 0.938 421 K CA -0.674 55.684 56.287 0.118 0.000 0.796 421 K CB 1.311 33.882 32.500 0.119 0.000 1.161 421 K HN 0.061 nan 8.250 nan 0.000 0.425 422 L N -0.815 120.459 121.223 0.085 0.000 3.573 422 L HA 0.471 4.813 4.340 0.003 0.000 0.335 422 L C -0.608 176.156 176.870 -0.177 0.000 1.321 422 L CA -0.222 54.581 54.840 -0.063 0.000 1.009 422 L CB -0.368 41.611 42.059 -0.133 0.000 1.417 422 L HN 0.337 nan 8.230 nan 0.000 0.619 423 F N 0.000 119.969 119.950 0.031 0.000 2.286 423 F HA 0.000 4.528 4.527 0.002 0.000 0.279 423 F CA 0.000 58.019 58.000 0.031 0.000 1.383 423 F CB 0.000 39.024 39.000 0.040 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574