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 1jji_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDMPIDPVY YQLAEYFDSL PKFDQFSSAR EYREAINRIY EERNRQLSQH DATA SEQUENCE ERVERVEDRT IKGRNGDIRV RVYQQKPDSP VLVYYHGGGF VICSIESHDA DATA SEQUENCE LCRRIARLSN STVVSVDYRL APEHKFPAAV YDCYDATKWV AENAEELRID DATA SEQUENCE PSKIFVGGDS AGGNLAAAVS IMARDSGEDF IKHQILIYPV VNFVAPTPSL DATA SEQUENCE LEFGEGLWIL DQKIMSWFSE QYFSREEDKF NPLASVIFAD LENLPPALII DATA SEQUENCE TAEYDPLRDE GEVFGQMLRR AGVEASIVRY RGVLHGFINY YPVLKAARDA DATA SEQUENCE INQIAALLVF D 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.211 0.000 1.302 2 L N -0.835 120.392 121.223 0.006 0.000 2.803 2 L HA 0.239 4.579 4.340 -0.000 0.000 0.246 2 L C 1.140 178.036 176.870 0.043 0.000 1.100 2 L CA 0.261 55.106 54.840 0.008 0.000 0.919 2 L CB 0.478 42.528 42.059 -0.014 0.000 1.285 2 L HN 0.288 nan 8.230 nan 0.000 0.522 3 D N -0.276 120.153 120.400 0.049 0.000 2.394 3 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 3 D C 1.054 177.406 176.300 0.087 0.000 0.990 3 D CA 0.187 54.226 54.000 0.065 0.000 0.902 3 D CB 0.356 41.186 40.800 0.050 0.000 1.038 3 D HN 0.012 nan 8.370 nan 0.000 0.499 4 M N 2.384 122.023 119.600 0.065 0.000 2.207 4 M HA -0.085 4.394 4.480 -0.000 0.000 0.392 4 M C -1.938 174.413 176.300 0.086 0.000 1.286 4 M CA 0.167 55.494 55.300 0.046 0.000 0.828 4 M CB 0.058 32.577 32.600 -0.134 0.000 1.903 4 M HN -0.117 nan 8.290 nan 0.000 0.499 5 P HA 0.217 nan 4.420 nan 0.000 0.220 5 P C -0.489 176.886 177.300 0.125 0.000 1.806 5 P CA 0.151 63.326 63.100 0.126 0.000 0.976 5 P CB -0.340 31.437 31.700 0.129 0.000 1.952 6 I N 0.518 121.109 120.570 0.033 0.000 2.581 6 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 6 I C 0.623 176.695 176.117 -0.076 0.000 1.047 6 I CA -0.412 60.865 61.300 -0.038 0.000 1.374 6 I CB 0.723 38.628 38.000 -0.158 0.000 1.423 6 I HN 0.009 nan 8.210 nan 0.000 0.549 7 D N 8.237 128.645 120.400 0.012 0.000 2.434 7 D HA 0.020 4.660 4.640 -0.000 0.000 0.252 7 D C -1.734 174.455 176.300 -0.185 0.000 1.185 7 D CA -1.099 52.897 54.000 -0.006 0.000 0.886 7 D CB 1.544 42.404 40.800 0.100 0.000 1.148 7 D HN 0.321 nan 8.370 nan 0.000 0.483 8 P HA -0.188 nan 4.420 nan 0.000 0.218 8 P C 1.566 178.690 177.300 -0.293 0.000 1.147 8 P CA 0.516 63.418 63.100 -0.330 0.000 0.827 8 P CB 0.295 31.940 31.700 -0.091 0.000 0.778 9 V N -2.009 117.768 119.914 -0.228 0.000 2.469 9 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 9 V C 1.954 177.811 176.094 -0.395 0.000 1.064 9 V CA 1.707 63.841 62.300 -0.277 0.000 1.066 9 V CB -1.382 30.263 31.823 -0.298 0.000 0.667 9 V HN 0.103 nan 8.190 nan 0.000 0.461 10 Y N -1.404 118.663 120.300 -0.389 0.000 2.403 10 Y HA -0.193 4.357 4.550 -0.000 0.000 0.291 10 Y C 2.272 177.904 175.900 -0.447 0.000 1.143 10 Y CA 1.406 59.212 58.100 -0.489 0.000 1.257 10 Y CB -0.400 37.712 38.460 -0.581 0.000 0.984 10 Y HN 0.289 nan 8.280 nan 0.000 0.550 11 Y N -0.401 119.811 120.300 -0.147 0.000 2.314 11 Y HA -0.184 4.366 4.550 -0.000 0.000 0.293 11 Y C 2.113 177.934 175.900 -0.131 0.000 1.129 11 Y CA 0.752 58.794 58.100 -0.098 0.000 1.201 11 Y CB -0.937 37.516 38.460 -0.011 0.000 0.999 11 Y HN 0.250 nan 8.280 nan 0.000 0.541 12 Q N -0.686 119.095 119.800 -0.033 0.000 2.331 12 Q HA 0.005 4.345 4.340 -0.000 0.000 0.203 12 Q C 2.014 177.886 176.000 -0.213 0.000 0.944 12 Q CA 0.681 56.423 55.803 -0.101 0.000 0.892 12 Q CB -0.035 28.629 28.738 -0.123 0.000 0.983 12 Q HN 0.435 nan 8.270 nan 0.000 0.482 13 L N 0.065 121.073 121.223 -0.358 0.000 2.209 13 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 13 L C 2.434 179.006 176.870 -0.497 0.000 1.094 13 L CA 0.489 54.981 54.840 -0.579 0.000 0.790 13 L CB -0.545 40.951 42.059 -0.937 0.000 0.932 13 L HN 0.183 nan 8.230 nan 0.000 0.447 14 A N 0.731 123.349 122.820 -0.337 0.000 1.916 14 A HA -0.394 3.926 4.320 -0.000 0.000 0.224 14 A C 2.113 179.698 177.584 0.002 0.000 1.366 14 A CA 2.670 54.632 52.037 -0.125 0.000 0.692 14 A CB -0.881 18.166 19.000 0.078 0.000 0.841 14 A HN 0.525 nan 8.150 nan 0.000 0.480 15 E N -2.198 117.996 120.200 -0.010 0.000 2.070 15 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 15 E C 1.947 178.555 176.600 0.013 0.000 1.004 15 E CA 1.694 58.108 56.400 0.023 0.000 0.805 15 E CB -0.394 29.313 29.700 0.012 0.000 0.744 15 E HN 0.812 nan 8.360 nan 0.000 0.451 16 Y N 0.748 120.922 120.300 -0.209 0.000 2.081 16 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 16 Y C 1.944 177.787 175.900 -0.096 0.000 1.163 16 Y CA 1.716 59.680 58.100 -0.226 0.000 1.135 16 Y CB -0.416 37.787 38.460 -0.428 0.000 0.970 16 Y HN -0.046 nan 8.280 nan 0.000 0.498 17 F N 0.498 120.408 119.950 -0.067 0.000 2.134 17 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 17 F C 2.369 178.160 175.800 -0.015 0.000 1.097 17 F CA 1.657 59.604 58.000 -0.088 0.000 1.264 17 F CB -1.347 37.700 39.000 0.079 0.000 1.001 17 F HN 0.182 nan 8.300 nan 0.000 0.479 18 D N -0.241 120.292 120.400 0.223 0.000 2.218 18 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 18 D C 2.139 178.484 176.300 0.075 0.000 0.976 18 D CA 1.339 55.440 54.000 0.169 0.000 0.853 18 D CB -0.090 40.813 40.800 0.172 0.000 0.939 18 D HN 0.194 nan 8.370 nan 0.000 0.481 19 S N -0.799 114.912 115.700 0.017 0.000 2.527 19 S HA 0.054 4.524 4.470 -0.000 0.000 0.222 19 S C 0.908 175.495 174.600 -0.021 0.000 0.985 19 S CA -0.367 57.829 58.200 -0.006 0.000 0.921 19 S CB -0.449 62.744 63.200 -0.012 0.000 0.772 19 S HN 0.191 nan 8.310 nan 0.000 0.529 20 L N 3.046 124.241 121.223 -0.045 0.000 2.461 20 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 20 L C -1.937 174.982 176.870 0.082 0.000 1.197 20 L CA -2.065 52.766 54.840 -0.015 0.000 0.836 20 L CB 0.005 42.060 42.059 -0.008 0.000 1.105 20 L HN 0.129 nan 8.230 nan 0.000 0.477 21 P HA 0.060 nan 4.420 nan 0.000 0.267 21 P C -1.252 176.246 177.300 0.330 0.000 1.200 21 P CA -0.144 63.115 63.100 0.265 0.000 0.772 21 P CB 0.650 32.590 31.700 0.399 0.000 0.855 22 K N 1.610 122.140 120.400 0.217 0.000 2.123 22 K HA 0.282 4.602 4.320 -0.000 0.000 0.259 22 K C 1.130 177.590 176.600 -0.234 0.000 0.960 22 K CA -0.499 55.785 56.287 -0.005 0.000 0.872 22 K CB 0.286 32.683 32.500 -0.173 0.000 1.079 22 K HN 0.366 nan 8.250 nan 0.000 0.440 23 F N 0.828 120.234 119.950 -0.906 0.000 2.161 23 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 23 F C 1.133 176.482 175.800 -0.752 0.000 1.089 23 F CA 1.188 58.231 58.000 -1.595 0.000 1.282 23 F CB -0.343 37.337 39.000 -2.199 0.000 1.010 23 F HN 0.593 nan 8.300 nan 0.000 0.485 24 D N 0.098 119.585 120.400 -1.522 0.000 2.324 24 D HA -0.080 4.560 4.640 -0.000 0.000 0.235 24 D C 1.156 177.176 176.300 -0.467 0.000 1.095 24 D CA 0.277 53.678 54.000 -0.999 0.000 0.871 24 D CB -0.850 39.254 40.800 -1.160 0.000 0.906 24 D HN 0.601 nan 8.370 nan 0.000 0.522 25 Q N -0.746 118.851 119.800 -0.338 0.000 2.319 25 Q HA 0.217 4.557 4.340 -0.000 0.000 0.202 25 Q C -0.625 174.997 176.000 -0.631 0.000 0.896 25 Q CA 0.093 55.638 55.803 -0.430 0.000 0.942 25 Q CB 0.331 28.781 28.738 -0.480 0.000 1.083 25 Q HN 0.234 nan 8.270 nan 0.000 0.510 26 F N -1.118 118.769 119.950 -0.105 0.000 2.603 26 F HA 0.208 4.735 4.527 -0.000 0.000 0.317 26 F C 0.986 176.805 175.800 0.032 0.000 1.066 26 F CA -1.074 56.929 58.000 0.005 0.000 0.941 26 F CB 1.444 40.501 39.000 0.095 0.000 1.291 26 F HN -0.194 nan 8.300 nan 0.000 0.472 27 S N -1.160 114.693 115.700 0.256 0.000 2.548 27 S HA 0.207 4.677 4.470 -0.000 0.000 0.215 27 S C 0.177 174.930 174.600 0.255 0.000 0.976 27 S CA 0.367 58.687 58.200 0.200 0.000 0.908 27 S CB -0.437 62.843 63.200 0.134 0.000 0.781 27 S HN 0.604 nan 8.310 nan 0.000 0.519 28 S N -0.569 115.319 115.700 0.313 0.000 2.569 28 S HA 0.832 5.302 4.470 -0.000 0.000 0.280 28 S C 0.681 175.525 174.600 0.406 0.000 1.111 28 S CA -0.413 57.975 58.200 0.313 0.000 0.887 28 S CB 1.439 64.773 63.200 0.225 0.000 1.095 28 S HN 0.303 nan 8.310 nan 0.000 0.476 29 A N 1.497 124.597 122.820 0.467 0.000 2.015 29 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 29 A C 2.136 179.936 177.584 0.360 0.000 1.163 29 A CA 1.368 53.772 52.037 0.613 0.000 0.646 29 A CB -0.720 18.568 19.000 0.481 0.000 0.806 29 A HN 0.921 nan 8.150 nan 0.000 0.448 30 R N -0.328 120.312 120.500 0.233 0.000 2.080 30 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 30 R C 1.885 178.225 176.300 0.066 0.000 1.137 30 R CA 1.820 58.002 56.100 0.136 0.000 0.943 30 R CB -0.171 30.200 30.300 0.118 0.000 0.846 30 R HN 0.399 nan 8.270 nan 0.000 0.431 31 E N -0.325 119.922 120.200 0.078 0.000 2.107 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 31 E C 1.656 177.986 176.600 -0.450 0.000 0.982 31 E CA 0.916 57.305 56.400 -0.019 0.000 0.809 31 E CB -0.536 29.296 29.700 0.220 0.000 0.756 31 E HN 0.433 nan 8.360 nan 0.000 0.459 32 Y N 2.213 122.104 120.300 -0.682 0.000 2.128 32 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 32 Y C 2.439 178.057 175.900 -0.471 0.000 1.154 32 Y CA 2.142 59.607 58.100 -1.057 0.000 1.149 32 Y CB -0.281 37.929 38.460 -0.416 0.000 0.976 32 Y HN -0.068 nan 8.280 nan 0.000 0.505 33 R N 0.438 120.723 120.500 -0.358 0.000 2.083 33 R HA -0.257 4.083 4.340 -0.000 0.000 0.237 33 R C 2.286 178.416 176.300 -0.283 0.000 1.137 33 R CA 2.065 57.982 56.100 -0.305 0.000 0.951 33 R CB -0.435 29.840 30.300 -0.041 0.000 0.851 33 R HN 0.540 nan 8.270 nan 0.000 0.434 34 E N 0.421 120.498 120.200 -0.206 0.000 2.077 34 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 34 E C 1.743 178.239 176.600 -0.175 0.000 0.989 34 E CA 1.738 58.054 56.400 -0.140 0.000 0.800 34 E CB -0.296 29.364 29.700 -0.066 0.000 0.746 34 E HN 0.423 nan 8.360 nan 0.000 0.452 35 A N 0.444 123.111 122.820 -0.255 0.000 1.877 35 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 35 A C 2.349 179.793 177.584 -0.234 0.000 1.186 35 A CA 1.559 53.494 52.037 -0.169 0.000 0.620 35 A CB -0.723 18.220 19.000 -0.095 0.000 0.822 35 A HN 0.432 nan 8.150 nan 0.000 0.443 36 I N -0.112 120.201 120.570 -0.429 0.000 2.333 36 I HA -0.133 4.037 4.170 -0.000 0.000 0.246 36 I C 1.700 177.479 176.117 -0.563 0.000 1.106 36 I CA 1.480 62.450 61.300 -0.550 0.000 1.411 36 I CB -0.320 37.238 38.000 -0.736 0.000 1.082 36 I HN 0.215 nan 8.210 nan 0.000 0.420 37 N N 0.734 119.220 118.700 -0.358 0.000 2.223 37 N HA -0.212 4.528 4.740 -0.000 0.000 0.185 37 N C 1.963 177.412 175.510 -0.102 0.000 1.016 37 N CA 1.094 54.040 53.050 -0.173 0.000 0.863 37 N CB -0.442 37.985 38.487 -0.099 0.000 0.983 37 N HN 0.362 nan 8.380 nan 0.000 0.429 38 R N 0.627 121.058 120.500 -0.114 0.000 2.081 38 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 38 R C 1.934 178.221 176.300 -0.022 0.000 1.131 38 R CA 1.090 57.160 56.100 -0.050 0.000 0.960 38 R CB -0.261 30.014 30.300 -0.043 0.000 0.856 38 R HN 0.196 nan 8.270 nan 0.000 0.436 39 I N 0.025 120.554 120.570 -0.068 0.000 2.202 39 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 39 I C 1.891 178.097 176.117 0.149 0.000 1.091 39 I CA 1.058 62.368 61.300 0.016 0.000 1.368 39 I CB -0.377 37.612 38.000 -0.019 0.000 1.058 39 I HN 0.172 nan 8.210 nan 0.000 0.410 40 Y N 1.264 121.604 120.300 0.066 0.000 2.181 40 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 40 Y C 2.541 178.452 175.900 0.018 0.000 1.146 40 Y CA 0.822 58.955 58.100 0.056 0.000 1.164 40 Y CB -1.074 37.413 38.460 0.044 0.000 0.982 40 Y HN 0.270 nan 8.280 nan 0.000 0.515 41 E N -0.022 120.280 120.200 0.170 0.000 2.077 41 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 41 E C 2.119 178.759 176.600 0.066 0.000 0.989 41 E CA 1.272 57.725 56.400 0.088 0.000 0.800 41 E CB -0.140 29.589 29.700 0.049 0.000 0.746 41 E HN 0.579 nan 8.360 nan 0.000 0.452 42 E N 1.385 121.625 120.200 0.067 0.000 2.047 42 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 42 E C 2.224 178.857 176.600 0.054 0.000 0.987 42 E CA 1.038 57.470 56.400 0.052 0.000 0.799 42 E CB 0.006 29.737 29.700 0.051 0.000 0.752 42 E HN 0.040 nan 8.360 nan 0.000 0.449 43 R N 0.425 120.974 120.500 0.081 0.000 2.091 43 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 43 R C 2.140 178.449 176.300 0.014 0.000 1.136 43 R CA 1.835 57.966 56.100 0.051 0.000 0.959 43 R CB -0.281 30.069 30.300 0.082 0.000 0.856 43 R HN 0.266 nan 8.270 nan 0.000 0.437 44 N N 0.380 119.093 118.700 0.021 0.000 2.166 44 N HA -0.178 4.561 4.740 -0.000 0.000 0.186 44 N C 1.833 177.353 175.510 0.016 0.000 1.019 44 N CA 1.063 54.115 53.050 0.003 0.000 0.856 44 N CB -0.104 38.386 38.487 0.005 0.000 0.993 44 N HN 0.291 nan 8.380 nan 0.000 0.426 45 R N 0.928 121.441 120.500 0.021 0.000 2.091 45 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 45 R C 2.224 178.527 176.300 0.007 0.000 1.136 45 R CA 1.281 57.389 56.100 0.014 0.000 0.959 45 R CB 0.068 30.376 30.300 0.013 0.000 0.856 45 R HN 0.263 nan 8.270 nan 0.000 0.437 46 Q N 0.308 120.117 119.800 0.015 0.000 2.050 46 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 46 Q C 2.299 178.337 176.000 0.065 0.000 0.980 46 Q CA 1.301 57.119 55.803 0.026 0.000 0.840 46 Q CB -0.278 28.479 28.738 0.031 0.000 0.898 46 Q HN 0.406 nan 8.270 nan 0.000 0.424 47 L N 0.570 121.832 121.223 0.065 0.000 2.046 47 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 47 L C 2.330 179.282 176.870 0.136 0.000 1.077 47 L CA 1.029 55.946 54.840 0.127 0.000 0.747 47 L CB -0.435 41.641 42.059 0.028 0.000 0.896 47 L HN 0.111 nan 8.230 nan 0.000 0.432 48 S N -0.600 115.133 115.700 0.054 0.000 2.469 48 S HA -0.204 4.265 4.470 -0.000 0.000 0.238 48 S C 1.821 176.404 174.600 -0.029 0.000 0.998 48 S CA 0.910 59.127 58.200 0.028 0.000 0.957 48 S CB -0.194 63.021 63.200 0.025 0.000 0.764 48 S HN 0.467 nan 8.310 nan 0.000 0.514 49 Q N 0.124 119.858 119.800 -0.110 0.000 2.170 49 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 49 Q C 0.832 176.610 176.000 -0.370 0.000 0.976 49 Q CA 1.268 56.910 55.803 -0.269 0.000 0.858 49 Q CB -0.197 28.287 28.738 -0.423 0.000 0.907 49 Q HN 0.730 nan 8.270 nan 0.000 0.433 50 H N -0.276 118.797 119.070 0.006 0.000 2.517 50 H HA 0.161 4.717 4.556 -0.000 0.000 0.282 50 H C -0.405 174.927 175.328 0.006 0.000 1.023 50 H CA 0.122 56.176 56.048 0.009 0.000 1.169 50 H CB 0.557 30.330 29.762 0.018 0.000 1.454 50 H HN 0.005 nan 8.280 nan 0.000 0.556 51 E N 1.290 121.520 120.200 0.051 0.000 3.666 51 E HA 0.192 4.542 4.350 -0.000 0.000 0.230 51 E C -0.376 176.221 176.600 -0.006 0.000 1.235 51 E CA -0.321 56.087 56.400 0.015 0.000 1.096 51 E CB 0.556 30.254 29.700 -0.005 0.000 1.287 51 E HN 0.373 nan 8.360 nan 0.000 0.406 52 R N 0.271 120.766 120.500 -0.008 0.000 2.491 52 R HA 0.382 4.721 4.340 -0.000 0.000 0.283 52 R C 0.004 176.303 176.300 -0.002 0.000 1.072 52 R CA -0.017 56.078 56.100 -0.007 0.000 1.048 52 R CB 0.898 31.190 30.300 -0.012 0.000 0.983 52 R HN -0.027 nan 8.270 nan 0.000 0.450 53 V N 2.777 122.700 119.914 0.015 0.000 2.588 53 V HA 0.058 4.178 4.120 -0.000 0.000 0.304 53 V C 0.907 177.012 176.094 0.019 0.000 1.042 53 V CA -0.703 61.613 62.300 0.025 0.000 0.877 53 V CB 1.808 33.678 31.823 0.078 0.000 0.996 53 V HN 0.785 nan 8.190 nan 0.000 0.425 54 E N 2.366 122.571 120.200 0.010 0.000 2.086 54 E HA -0.185 4.165 4.350 -0.000 0.000 0.205 54 E C 0.957 177.559 176.600 0.002 0.000 1.027 54 E CA 1.554 57.955 56.400 0.003 0.000 0.830 54 E CB 0.168 29.868 29.700 -0.000 0.000 0.751 54 E HN 0.593 nan 8.360 nan 0.000 0.456 55 R N -0.923 119.582 120.500 0.008 0.000 2.604 55 R HA 0.410 4.750 4.340 -0.000 0.000 0.281 55 R C -1.777 174.517 176.300 -0.010 0.000 1.020 55 R CA -0.328 55.770 56.100 -0.004 0.000 0.899 55 R CB 1.779 32.074 30.300 -0.008 0.000 1.205 55 R HN -0.170 nan 8.270 nan 0.000 0.450 56 V N 3.643 123.528 119.914 -0.047 0.000 2.488 56 V HA 0.375 4.495 4.120 -0.000 0.000 0.293 56 V C -0.838 175.171 176.094 -0.142 0.000 1.027 56 V CA -0.686 61.536 62.300 -0.131 0.000 0.862 56 V CB 1.520 33.268 31.823 -0.124 0.000 1.008 56 V HN 0.826 nan 8.190 nan 0.000 0.428 57 E N 2.792 122.894 120.200 -0.164 0.000 2.248 57 E HA 0.528 4.878 4.350 -0.000 0.000 0.267 57 E C -1.611 174.903 176.600 -0.144 0.000 0.877 57 E CA -0.733 55.595 56.400 -0.119 0.000 0.759 57 E CB 2.104 31.765 29.700 -0.066 0.000 1.182 57 E HN 0.612 nan 8.360 nan 0.000 0.418 58 D N 2.855 123.184 120.400 -0.119 0.000 2.198 58 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 58 D C -0.481 175.761 176.300 -0.096 0.000 1.079 58 D CA -0.253 53.676 54.000 -0.118 0.000 0.854 58 D CB 0.925 41.663 40.800 -0.103 0.000 1.148 58 D HN 0.180 nan 8.370 nan 0.000 0.456 59 R N 0.904 121.335 120.500 -0.116 0.000 2.854 59 R HA 0.646 4.986 4.340 -0.000 0.000 0.271 59 R C -0.733 175.455 176.300 -0.188 0.000 0.996 59 R CA -0.681 55.337 56.100 -0.138 0.000 0.961 59 R CB 2.047 32.249 30.300 -0.162 0.000 1.182 59 R HN 0.324 nan 8.270 nan 0.000 0.479 60 T N 3.116 117.552 114.554 -0.197 0.000 2.812 60 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 60 T C 0.132 174.652 174.700 -0.300 0.000 0.990 60 T CA -0.624 61.352 62.100 -0.207 0.000 0.960 60 T CB 0.993 69.785 68.868 -0.126 0.000 0.948 60 T HN 0.551 nan 8.240 nan 0.000 0.438 61 I N -0.529 119.811 120.570 -0.383 0.000 3.002 61 I HA 0.693 4.863 4.170 -0.000 0.000 0.310 61 I C -0.560 175.399 176.117 -0.263 0.000 1.087 61 I CA -1.361 59.643 61.300 -0.492 0.000 1.017 61 I CB 2.174 39.536 38.000 -1.063 0.000 1.226 61 I HN 0.368 nan 8.210 nan 0.000 0.443 62 K N 2.681 122.977 120.400 -0.174 0.000 2.285 62 K HA 0.575 4.895 4.320 -0.000 0.000 0.286 62 K C -0.249 176.329 176.600 -0.035 0.000 1.072 62 K CA -0.237 56.008 56.287 -0.069 0.000 0.913 62 K CB 0.980 33.473 32.500 -0.011 0.000 1.067 62 K HN 0.971 nan 8.250 nan 0.000 0.479 63 G N 2.498 111.282 108.800 -0.027 0.000 2.537 63 G HA2 0.155 4.114 3.960 -0.000 0.000 0.323 63 G HA3 0.155 4.114 3.960 -0.000 0.000 0.323 63 G C 0.427 175.334 174.900 0.013 0.000 1.207 63 G CA -0.839 44.269 45.100 0.012 0.000 0.976 63 G HN 0.827 nan 8.290 nan 0.000 0.487 64 R N -0.638 119.874 120.500 0.020 0.000 2.241 64 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 64 R C 0.544 176.825 176.300 -0.032 0.000 1.101 64 R CA 1.210 57.297 56.100 -0.021 0.000 0.995 64 R CB -0.073 30.182 30.300 -0.075 0.000 0.870 64 R HN 0.362 nan 8.270 nan 0.000 0.463 65 N N 0.462 119.156 118.700 -0.010 0.000 2.353 65 N HA 0.126 4.866 4.740 -0.000 0.000 0.185 65 N C 0.672 176.181 175.510 -0.001 0.000 1.098 65 N CA 0.999 54.047 53.050 -0.002 0.000 0.872 65 N CB 1.334 39.830 38.487 0.016 0.000 0.970 65 N HN 0.509 nan 8.380 nan 0.000 0.467 66 G N 0.390 109.184 108.800 -0.010 0.000 2.265 66 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.246 66 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.246 66 G C -1.758 173.123 174.900 -0.032 0.000 1.299 66 G CA -0.808 44.283 45.100 -0.015 0.000 1.117 66 G HN 0.049 nan 8.290 nan 0.000 0.485 67 D N 0.405 120.781 120.400 -0.040 0.000 2.399 67 D HA 0.517 5.157 4.640 -0.000 0.000 0.241 67 D C 0.225 176.481 176.300 -0.073 0.000 1.133 67 D CA 0.716 54.678 54.000 -0.064 0.000 0.890 67 D CB 1.268 42.032 40.800 -0.060 0.000 1.201 67 D HN 0.477 nan 8.370 nan 0.000 0.432 68 I N 1.449 121.957 120.570 -0.103 0.000 2.478 68 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 68 I C 0.307 176.348 176.117 -0.128 0.000 1.042 68 I CA -0.738 60.506 61.300 -0.093 0.000 1.067 68 I CB 2.084 40.039 38.000 -0.076 0.000 1.233 68 I HN -0.030 nan 8.210 nan 0.000 0.431 69 R N 5.509 125.953 120.500 -0.094 0.000 2.390 69 R HA 0.650 4.990 4.340 -0.000 0.000 0.291 69 R C -0.948 175.302 176.300 -0.084 0.000 1.070 69 R CA -0.288 55.751 56.100 -0.101 0.000 1.014 69 R CB 1.519 31.774 30.300 -0.075 0.000 1.007 69 R HN 0.556 nan 8.270 nan 0.000 0.466 70 V N 1.280 121.126 119.914 -0.114 0.000 2.876 70 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 70 V C -0.900 175.141 176.094 -0.088 0.000 1.085 70 V CA -1.208 61.050 62.300 -0.071 0.000 0.945 70 V CB 2.009 33.779 31.823 -0.087 0.000 1.017 70 V HN 0.819 nan 8.190 nan 0.000 0.428 71 R N 2.523 122.978 120.500 -0.075 0.000 2.343 71 R HA 0.760 5.099 4.340 -0.000 0.000 0.320 71 R C -1.551 174.596 176.300 -0.255 0.000 0.956 71 R CA -0.492 55.473 56.100 -0.224 0.000 0.836 71 R CB 1.852 31.951 30.300 -0.335 0.000 1.151 71 R HN 0.777 nan 8.270 nan 0.000 0.450 72 V N 6.035 125.805 119.914 -0.238 0.000 2.383 72 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 72 V C -0.945 175.020 176.094 -0.216 0.000 1.036 72 V CA -0.425 61.806 62.300 -0.114 0.000 0.889 72 V CB 0.814 32.628 31.823 -0.014 0.000 0.985 72 V HN 0.646 nan 8.190 nan 0.000 0.459 73 Y N 3.602 123.897 120.300 -0.009 0.000 2.356 73 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 73 Y C 0.217 176.101 175.900 -0.027 0.000 0.958 73 Y CA -0.498 57.587 58.100 -0.025 0.000 1.196 73 Y CB 1.310 39.744 38.460 -0.043 0.000 1.137 73 Y HN 0.573 nan 8.280 nan 0.000 0.485 74 Q N 2.461 122.319 119.800 0.095 0.000 2.327 74 Q HA 0.220 4.560 4.340 -0.000 0.000 0.270 74 Q C 0.360 176.378 176.000 0.030 0.000 1.022 74 Q CA -0.544 55.288 55.803 0.049 0.000 0.773 74 Q CB 1.609 30.360 28.738 0.022 0.000 1.251 74 Q HN 0.729 nan 8.270 nan 0.000 0.457 75 Q N 3.107 122.916 119.800 0.015 0.000 2.302 75 Q HA 0.163 4.503 4.340 -0.000 0.000 0.202 75 Q C -0.729 175.267 176.000 -0.007 0.000 0.936 75 Q CA 1.326 57.129 55.803 -0.001 0.000 0.886 75 Q CB 0.682 29.409 28.738 -0.017 0.000 0.986 75 Q HN 0.427 nan 8.270 nan 0.000 0.487 76 K N 0.239 120.633 120.400 -0.010 0.000 2.557 76 K HA 0.349 4.669 4.320 -0.000 0.000 0.261 76 K C -2.868 173.722 176.600 -0.015 0.000 0.932 76 K CA -1.964 54.316 56.287 -0.013 0.000 0.829 76 K CB 2.609 35.099 32.500 -0.016 0.000 1.358 76 K HN -0.072 nan 8.250 nan 0.000 0.430 77 P HA 0.070 nan 4.420 nan 0.000 0.276 77 P C -0.875 176.410 177.300 -0.025 0.000 1.252 77 P CA 0.160 63.248 63.100 -0.020 0.000 0.802 77 P CB 0.350 32.039 31.700 -0.018 0.000 1.035 78 D N -1.548 118.833 120.400 -0.032 0.000 2.699 78 D HA -0.112 4.528 4.640 -0.000 0.000 0.239 78 D C -0.078 176.199 176.300 -0.038 0.000 1.136 78 D CA 1.125 55.104 54.000 -0.036 0.000 0.668 78 D CB -1.888 38.895 40.800 -0.028 0.000 1.060 78 D HN 0.560 nan 8.370 nan 0.000 0.429 79 S N -2.396 113.277 115.700 -0.046 0.000 2.671 79 S HA 0.824 5.294 4.470 -0.000 0.000 0.299 79 S C -2.957 171.594 174.600 -0.081 0.000 1.116 79 S CA -1.648 56.520 58.200 -0.052 0.000 0.912 79 S CB 3.220 66.394 63.200 -0.043 0.000 1.130 79 S HN -0.238 nan 8.310 nan 0.000 0.501 80 P HA 0.332 nan 4.420 nan 0.000 0.270 80 P C -1.042 176.163 177.300 -0.159 0.000 1.223 80 P CA -0.404 62.582 63.100 -0.190 0.000 0.785 80 P CB 0.403 31.979 31.700 -0.206 0.000 0.923 81 V N 1.072 120.860 119.914 -0.210 0.000 2.735 81 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 81 V C -0.580 175.475 176.094 -0.066 0.000 1.061 81 V CA -0.921 61.319 62.300 -0.100 0.000 0.913 81 V CB 1.812 33.599 31.823 -0.060 0.000 1.005 81 V HN 0.275 nan 8.190 nan 0.000 0.428 82 L N 4.513 125.752 121.223 0.027 0.000 2.298 82 L HA 0.687 5.027 4.340 -0.000 0.000 0.284 82 L C -0.461 176.449 176.870 0.067 0.000 1.013 82 L CA -0.134 54.766 54.840 0.100 0.000 0.824 82 L CB 1.610 43.734 42.059 0.109 0.000 1.221 82 L HN 0.532 nan 8.230 nan 0.000 0.418 83 V N 6.175 126.115 119.914 0.042 0.000 2.385 83 V HA 0.239 4.359 4.120 -0.000 0.000 0.269 83 V C -0.538 175.326 176.094 -0.383 0.000 1.043 83 V CA -0.344 61.920 62.300 -0.060 0.000 0.906 83 V CB 0.374 32.220 31.823 0.037 0.000 0.995 83 V HN 0.689 nan 8.190 nan 0.000 0.467 84 Y N 5.637 125.655 120.300 -0.469 0.000 2.387 84 Y HA 0.660 5.209 4.550 -0.000 0.000 0.336 84 Y C -0.887 174.632 175.900 -0.636 0.000 1.067 84 Y CA -0.995 56.773 58.100 -0.553 0.000 1.114 84 Y CB 1.704 40.034 38.460 -0.216 0.000 1.208 84 Y HN 0.600 nan 8.280 nan 0.000 0.458 85 Y N 4.245 124.212 120.300 -0.555 0.000 2.332 85 Y HA 0.300 4.850 4.550 -0.000 0.000 0.326 85 Y C -0.138 175.490 175.900 -0.454 0.000 0.978 85 Y CA -1.400 56.520 58.100 -0.300 0.000 1.205 85 Y CB 0.038 38.323 38.460 -0.291 0.000 1.131 85 Y HN 0.703 nan 8.280 nan 0.000 0.462 86 H N 0.246 119.304 119.070 -0.019 0.000 2.822 86 H HA 0.546 5.102 4.556 -0.000 0.000 0.373 86 H C 0.691 175.877 175.328 -0.237 0.000 1.223 86 H CA -0.268 55.570 56.048 -0.350 0.000 1.436 86 H CB 0.520 29.863 29.762 -0.699 0.000 1.439 86 H HN 0.799 nan 8.280 nan 0.000 0.618 87 G N -1.611 107.112 108.800 -0.127 0.000 2.510 87 G HA2 0.448 4.408 3.960 -0.000 0.000 0.280 87 G HA3 0.448 4.408 3.960 -0.000 0.000 0.280 87 G C 0.473 175.428 174.900 0.091 0.000 1.386 87 G CA -0.945 44.153 45.100 -0.003 0.000 1.047 87 G HN 1.545 nan 8.290 nan 0.000 0.527 88 G N -2.822 105.966 108.800 -0.020 0.000 2.189 88 G HA2 0.372 4.332 3.960 -0.000 0.000 0.113 88 G HA3 0.372 4.332 3.960 -0.000 0.000 0.113 88 G C 1.130 175.729 174.900 -0.501 0.000 1.038 88 G CA 0.673 45.745 45.100 -0.048 0.000 0.704 88 G HN 2.350 nan 8.290 nan 0.000 0.490 89 G N -0.567 107.726 108.800 -0.845 0.000 2.233 89 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.270 89 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.270 89 G C 0.976 175.458 174.900 -0.696 0.000 1.011 89 G CA 1.034 45.362 45.100 -1.287 0.000 0.762 89 G HN 1.879 nan 8.290 nan 0.000 0.511 90 F N -4.397 115.308 119.950 -0.408 0.000 2.825 90 F HA -0.298 4.229 4.527 -0.000 0.000 0.358 90 F C 1.856 177.607 175.800 -0.083 0.000 0.639 90 F CA 1.363 59.180 58.000 -0.305 0.000 1.153 90 F CB -1.686 36.772 39.000 -0.905 0.000 1.610 90 F HN 0.296 nan 8.300 nan 0.000 0.305 91 V N -0.669 119.258 119.914 0.022 0.000 3.151 91 V HA 0.262 4.382 4.120 -0.000 0.000 0.241 91 V C 1.062 177.280 176.094 0.207 0.000 1.173 91 V CA 1.071 63.475 62.300 0.174 0.000 1.154 91 V CB 0.458 32.478 31.823 0.327 0.000 0.898 91 V HN 0.328 nan 8.190 nan 0.000 0.473 92 I N -3.500 117.174 120.570 0.174 0.000 3.617 92 I HA 0.728 4.898 4.170 -0.000 0.000 0.283 92 I C 0.081 176.270 176.117 0.120 0.000 1.160 92 I CA -0.796 60.596 61.300 0.154 0.000 1.084 92 I CB 1.541 39.656 38.000 0.192 0.000 1.365 92 I HN 0.194 nan 8.210 nan 0.000 0.494 93 C N 0.071 119.425 119.300 0.090 0.000 0.168 93 C HA 0.100 4.560 4.460 -0.000 0.000 0.017 93 C C 0.433 175.205 174.990 -0.363 0.000 0.171 93 C CA 0.163 59.185 59.018 0.007 0.000 0.499 93 C CB -2.237 25.569 27.740 0.111 0.000 3.212 93 C HN 1.500 nan 8.230 nan 0.000 1.118 94 S N -1.272 114.016 115.700 -0.687 0.000 2.694 94 S HA 0.641 5.111 4.470 -0.000 0.000 0.273 94 S C 0.322 174.572 174.600 -0.583 0.000 1.180 94 S CA -0.196 57.528 58.200 -0.795 0.000 0.864 94 S CB 0.480 63.514 63.200 -0.276 0.000 1.198 94 S HN 0.864 nan 8.310 nan 0.000 0.499 95 I N 1.930 122.362 120.570 -0.231 0.000 2.286 95 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 95 I C 2.271 178.415 176.117 0.046 0.000 1.115 95 I CA 1.444 62.741 61.300 -0.006 0.000 1.392 95 I CB -0.354 37.665 38.000 0.032 0.000 1.065 95 I HN 0.648 nan 8.210 nan 0.000 0.418 96 E N 0.479 120.680 120.200 0.002 0.000 2.106 96 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 96 E C 2.198 178.832 176.600 0.057 0.000 0.984 96 E CA 1.602 58.022 56.400 0.033 0.000 0.806 96 E CB -0.531 29.177 29.700 0.013 0.000 0.750 96 E HN 0.533 nan 8.360 nan 0.000 0.458 97 S N 0.180 115.927 115.700 0.077 0.000 2.515 97 S HA -0.086 4.383 4.470 -0.000 0.000 0.231 97 S C 1.009 175.623 174.600 0.023 0.000 0.987 97 S CA 0.609 58.878 58.200 0.116 0.000 0.936 97 S CB -0.208 63.125 63.200 0.222 0.000 0.766 97 S HN 0.230 nan 8.310 nan 0.000 0.528 98 H N -0.182 118.858 119.070 -0.049 0.000 2.662 98 H HA 0.390 4.946 4.556 -0.000 0.000 0.268 98 H C 0.797 176.071 175.328 -0.090 0.000 1.152 98 H CA -0.277 55.734 56.048 -0.062 0.000 1.072 98 H CB 0.110 29.889 29.762 0.027 0.000 1.660 98 H HN 0.388 nan 8.280 nan 0.000 0.584 99 D N 0.734 121.164 120.400 0.050 0.000 2.097 99 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 99 D C 2.313 178.576 176.300 -0.061 0.000 0.989 99 D CA 1.395 55.435 54.000 0.067 0.000 0.827 99 D CB 0.254 41.124 40.800 0.117 0.000 0.966 99 D HN 0.338 nan 8.370 nan 0.000 0.456 100 A N 0.025 122.814 122.820 -0.051 0.000 1.902 100 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 100 A C 2.142 179.638 177.584 -0.147 0.000 1.181 100 A CA 1.431 53.446 52.037 -0.037 0.000 0.623 100 A CB -0.927 18.109 19.000 0.060 0.000 0.818 100 A HN 0.400 nan 8.150 nan 0.000 0.443 101 L N -0.133 120.969 121.223 -0.201 0.000 1.994 101 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 101 L C 2.469 179.049 176.870 -0.484 0.000 1.071 101 L CA 2.397 57.026 54.840 -0.352 0.000 0.745 101 L CB -1.055 40.791 42.059 -0.355 0.000 0.892 101 L HN 0.441 nan 8.230 nan 0.000 0.431 102 C N -0.199 118.764 119.300 -0.563 0.000 2.413 102 C HA -0.145 4.315 4.460 -0.000 0.000 0.276 102 C C 2.803 177.301 174.990 -0.820 0.000 1.236 102 C CA 1.109 59.647 59.018 -0.799 0.000 1.735 102 C CB -1.113 26.007 27.740 -1.034 0.000 2.031 102 C HN 0.539 nan 8.230 nan 0.000 0.474 103 R N 0.233 120.323 120.500 -0.683 0.000 2.091 103 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 103 R C 2.476 178.601 176.300 -0.291 0.000 1.136 103 R CA 1.526 57.396 56.100 -0.383 0.000 0.959 103 R CB -0.382 29.832 30.300 -0.143 0.000 0.856 103 R HN 0.529 nan 8.270 nan 0.000 0.437 104 R N 0.833 121.141 120.500 -0.320 0.000 2.081 104 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 104 R C 2.143 178.260 176.300 -0.304 0.000 1.131 104 R CA 1.524 57.431 56.100 -0.321 0.000 0.960 104 R CB -0.223 29.781 30.300 -0.494 0.000 0.856 104 R HN 0.186 nan 8.270 nan 0.000 0.436 105 I N 0.491 120.854 120.570 -0.345 0.000 2.179 105 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 105 I C 2.571 178.558 176.117 -0.216 0.000 1.088 105 I CA 1.357 62.487 61.300 -0.284 0.000 1.357 105 I CB -0.374 37.442 38.000 -0.306 0.000 1.051 105 I HN 0.283 nan 8.210 nan 0.000 0.409 106 A N 0.705 123.391 122.820 -0.222 0.000 1.902 106 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 106 A C 2.440 179.962 177.584 -0.103 0.000 1.181 106 A CA 1.823 53.780 52.037 -0.132 0.000 0.623 106 A CB -0.645 18.303 19.000 -0.086 0.000 0.818 106 A HN 0.372 nan 8.150 nan 0.000 0.443 107 R N -0.243 120.187 120.500 -0.116 0.000 2.070 107 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 107 R C 2.025 178.270 176.300 -0.091 0.000 1.138 107 R CA 1.684 57.733 56.100 -0.086 0.000 0.936 107 R CB -0.477 29.772 30.300 -0.084 0.000 0.839 107 R HN 0.486 nan 8.270 nan 0.000 0.429 108 L N 0.828 121.979 121.223 -0.120 0.000 2.079 108 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 108 L C 2.484 179.282 176.870 -0.121 0.000 1.081 108 L CA 1.758 56.527 54.840 -0.117 0.000 0.752 108 L CB -0.434 41.538 42.059 -0.144 0.000 0.896 108 L HN 0.410 nan 8.230 nan 0.000 0.433 109 S N -1.844 113.776 115.700 -0.132 0.000 2.593 109 S HA -0.030 4.440 4.470 -0.000 0.000 0.217 109 S C 0.957 175.500 174.600 -0.096 0.000 0.966 109 S CA -0.125 57.993 58.200 -0.137 0.000 0.914 109 S CB -0.199 62.920 63.200 -0.135 0.000 0.776 109 S HN 0.473 nan 8.310 nan 0.000 0.523 110 N N 1.078 119.733 118.700 -0.074 0.000 2.708 110 N HA -0.132 4.607 4.740 -0.000 0.000 0.249 110 N C -0.354 175.129 175.510 -0.045 0.000 1.097 110 N CA 1.129 54.149 53.050 -0.050 0.000 0.710 110 N CB -1.470 36.992 38.487 -0.041 0.000 1.032 110 N HN 0.603 nan 8.380 nan 0.000 0.551 111 S N -1.467 114.203 115.700 -0.051 0.000 3.137 111 S HA 0.624 5.094 4.470 -0.000 0.000 0.292 111 S C 0.123 174.707 174.600 -0.026 0.000 1.041 111 S CA -0.498 57.677 58.200 -0.043 0.000 0.956 111 S CB 1.650 64.818 63.200 -0.054 0.000 1.360 111 S HN 0.106 nan 8.310 nan 0.000 0.690 112 T N 1.320 115.861 114.554 -0.022 0.000 2.863 112 T HA 0.725 5.075 4.350 -0.000 0.000 0.285 112 T C -1.210 173.505 174.700 0.024 0.000 1.009 112 T CA -0.471 61.637 62.100 0.012 0.000 0.989 112 T CB 1.558 70.430 68.868 0.007 0.000 1.004 112 T HN 0.310 nan 8.240 nan 0.000 0.455 113 V N 2.522 122.487 119.914 0.085 0.000 2.709 113 V HA 0.579 4.698 4.120 -0.000 0.000 0.308 113 V C -0.760 175.474 176.094 0.234 0.000 1.062 113 V CA -0.777 61.583 62.300 0.101 0.000 0.901 113 V CB 2.213 34.013 31.823 -0.038 0.000 1.003 113 V HN 0.738 nan 8.190 nan 0.000 0.425 114 V N 3.115 123.135 119.914 0.178 0.000 2.349 114 V HA 0.417 4.537 4.120 -0.000 0.000 0.284 114 V C 0.113 176.317 176.094 0.182 0.000 1.014 114 V CA -0.282 62.127 62.300 0.182 0.000 0.826 114 V CB 1.731 33.642 31.823 0.146 0.000 1.009 114 V HN 0.853 nan 8.190 nan 0.000 0.431 115 S N 4.254 120.106 115.700 0.255 0.000 2.475 115 S HA 0.609 5.079 4.470 -0.000 0.000 0.281 115 S C -0.372 174.343 174.600 0.191 0.000 1.198 115 S CA -0.416 57.943 58.200 0.266 0.000 1.063 115 S CB 1.098 64.526 63.200 0.380 0.000 0.972 115 S HN 0.479 nan 8.310 nan 0.000 0.486 116 V N 4.904 124.950 119.914 0.220 0.000 2.407 116 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 116 V C 0.144 176.365 176.094 0.212 0.000 1.037 116 V CA -0.747 61.689 62.300 0.228 0.000 0.900 116 V CB 1.500 33.541 31.823 0.362 0.000 0.983 116 V HN 0.856 nan 8.190 nan 0.000 0.459 117 D N 4.589 125.049 120.400 0.099 0.000 2.631 117 D HA 0.177 4.817 4.640 -0.000 0.000 0.227 117 D C -0.057 176.228 176.300 -0.024 0.000 1.146 117 D CA -0.432 53.572 54.000 0.006 0.000 1.009 117 D CB -0.245 40.541 40.800 -0.023 0.000 1.057 117 D HN 0.509 nan 8.370 nan 0.000 0.509 118 Y N -0.152 120.192 120.300 0.073 0.000 2.379 118 Y HA 0.371 4.921 4.550 -0.000 0.000 0.337 118 Y C 0.702 176.600 175.900 -0.003 0.000 1.238 118 Y CA -1.096 57.010 58.100 0.011 0.000 1.405 118 Y CB 0.416 38.863 38.460 -0.022 0.000 1.310 118 Y HN -0.091 nan 8.280 nan 0.000 0.569 119 R N 2.693 123.275 120.500 0.135 0.000 2.570 119 R HA 0.232 4.571 4.340 -0.000 0.000 0.277 119 R C -0.648 175.773 176.300 0.201 0.000 1.039 119 R CA -0.058 56.020 56.100 -0.037 0.000 1.065 119 R CB 0.146 30.244 30.300 -0.336 0.000 0.964 119 R HN 0.706 nan 8.270 nan 0.000 0.428 120 L N 2.049 123.375 121.223 0.172 0.000 2.360 120 L HA 0.535 4.875 4.340 -0.000 0.000 0.271 120 L C 0.420 177.471 176.870 0.302 0.000 1.057 120 L CA -0.850 54.143 54.840 0.254 0.000 0.803 120 L CB 1.552 43.711 42.059 0.165 0.000 1.207 120 L HN 0.645 nan 8.230 nan 0.000 0.445 121 A N 2.404 125.381 122.820 0.262 0.000 2.282 121 A HA 0.600 4.920 4.320 -0.000 0.000 0.319 121 A C -1.866 175.797 177.584 0.131 0.000 1.121 121 A CA -1.388 50.766 52.037 0.195 0.000 0.836 121 A CB 0.498 19.625 19.000 0.212 0.000 1.146 121 A HN 0.613 nan 8.150 nan 0.000 0.494 122 P HA -0.020 nan 4.420 nan 0.000 0.236 122 P C 0.441 177.752 177.300 0.018 0.000 1.177 122 P CA 0.715 63.834 63.100 0.031 0.000 0.773 122 P CB 0.330 32.024 31.700 -0.010 0.000 0.878 123 E N 0.059 120.276 120.200 0.029 0.000 2.097 123 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 123 E C 0.107 176.491 176.600 -0.360 0.000 1.000 123 E CA 1.419 57.741 56.400 -0.129 0.000 0.804 123 E CB -0.791 28.878 29.700 -0.052 0.000 0.740 123 E HN 0.578 nan 8.360 nan 0.000 0.454 124 H N -0.104 119.003 119.070 0.063 0.000 2.736 124 H HA 0.257 4.813 4.556 -0.000 0.000 0.271 124 H C -0.472 174.888 175.328 0.053 0.000 1.184 124 H CA -0.704 55.377 56.048 0.055 0.000 1.378 124 H CB 0.623 30.429 29.762 0.074 0.000 1.428 124 H HN -0.161 nan 8.280 nan 0.000 0.500 125 K N 1.362 121.799 120.400 0.062 0.000 2.286 125 K HA 0.021 4.341 4.320 -0.000 0.000 0.256 125 K C 0.392 176.933 176.600 -0.098 0.000 0.999 125 K CA -0.444 55.827 56.287 -0.025 0.000 0.908 125 K CB 0.913 33.384 32.500 -0.049 0.000 0.981 125 K HN 0.427 nan 8.250 nan 0.000 0.500 126 F N 3.823 123.416 119.950 -0.595 0.000 2.629 126 F HA -0.029 4.498 4.527 -0.000 0.000 0.369 126 F C -1.253 174.375 175.800 -0.286 0.000 1.125 126 F CA -1.010 56.554 58.000 -0.726 0.000 1.330 126 F CB 0.520 38.679 39.000 -1.402 0.000 1.071 126 F HN 0.347 nan 8.300 nan 0.000 0.595 127 P HA 0.183 nan 4.420 nan 0.000 0.249 127 P C 0.335 177.408 177.300 -0.379 0.000 1.583 127 P CA 0.561 62.886 63.100 -1.292 0.000 0.988 127 P CB 0.158 30.994 31.700 -1.441 0.000 1.530 128 A N 1.639 124.389 122.820 -0.117 0.000 1.865 128 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 128 A C 2.395 180.015 177.584 0.060 0.000 1.191 128 A CA 2.216 54.292 52.037 0.066 0.000 0.623 128 A CB -1.448 17.632 19.000 0.133 0.000 0.826 128 A HN 0.289 nan 8.150 nan 0.000 0.444 129 A N -0.703 122.158 122.820 0.068 0.000 1.917 129 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 129 A C 2.261 179.765 177.584 -0.133 0.000 1.182 129 A CA 2.025 54.074 52.037 0.021 0.000 0.633 129 A CB -1.123 17.874 19.000 -0.005 0.000 0.819 129 A HN 0.472 nan 8.150 nan 0.000 0.448 130 V N -1.456 118.341 119.914 -0.195 0.000 2.287 130 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 130 V C 2.412 178.359 176.094 -0.244 0.000 1.053 130 V CA 2.234 64.354 62.300 -0.300 0.000 1.027 130 V CB -1.058 30.482 31.823 -0.471 0.000 0.646 130 V HN 0.662 nan 8.190 nan 0.000 0.447 131 Y N 0.349 120.598 120.300 -0.084 0.000 2.242 131 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 131 Y C 2.462 178.397 175.900 0.059 0.000 1.137 131 Y CA 1.373 59.475 58.100 0.002 0.000 1.181 131 Y CB -0.629 37.808 38.460 -0.038 0.000 0.989 131 Y HN 0.297 nan 8.280 nan 0.000 0.527 132 D N -0.980 119.518 120.400 0.163 0.000 2.117 132 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 132 D C 2.260 178.629 176.300 0.115 0.000 0.987 132 D CA 1.422 55.498 54.000 0.126 0.000 0.829 132 D CB -0.588 40.286 40.800 0.123 0.000 0.961 132 D HN 0.292 nan 8.370 nan 0.000 0.460 133 C N 0.068 119.386 119.300 0.031 0.000 2.440 133 C HA -0.135 4.325 4.460 -0.000 0.000 0.278 133 C C 2.494 177.523 174.990 0.064 0.000 1.295 133 C CA 0.013 59.004 59.018 -0.045 0.000 1.738 133 C CB -1.090 26.324 27.740 -0.544 0.000 1.987 133 C HN 0.374 nan 8.230 nan 0.000 0.492 134 Y N 2.244 122.542 120.300 -0.003 0.000 2.184 134 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 134 Y C 2.107 178.114 175.900 0.177 0.000 1.129 134 Y CA 1.878 60.037 58.100 0.099 0.000 1.144 134 Y CB -0.543 37.968 38.460 0.085 0.000 0.995 134 Y HN 0.280 nan 8.280 nan 0.000 0.513 135 D N 0.250 120.744 120.400 0.156 0.000 2.123 135 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 135 D C 2.225 178.560 176.300 0.059 0.000 0.992 135 D CA 1.580 55.632 54.000 0.088 0.000 0.833 135 D CB -0.527 40.363 40.800 0.149 0.000 0.954 135 D HN 0.495 nan 8.370 nan 0.000 0.455 136 A N 0.145 123.020 122.820 0.093 0.000 1.968 136 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 136 A C 2.335 180.033 177.584 0.190 0.000 1.169 136 A CA 1.699 53.815 52.037 0.133 0.000 0.638 136 A CB -0.606 18.471 19.000 0.129 0.000 0.812 136 A HN 0.198 nan 8.150 nan 0.000 0.446 137 T N -0.380 114.254 114.554 0.134 0.000 2.812 137 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 137 T C 1.973 176.599 174.700 -0.123 0.000 1.042 137 T CA 1.590 63.766 62.100 0.126 0.000 1.140 137 T CB -0.124 68.908 68.868 0.274 0.000 0.870 137 T HN 0.596 nan 8.240 nan 0.000 0.445 138 K N -0.297 119.937 120.400 -0.275 0.000 2.097 138 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 138 K C 2.112 178.529 176.600 -0.305 0.000 1.050 138 K CA 1.081 57.073 56.287 -0.491 0.000 0.938 138 K CB -0.245 32.003 32.500 -0.419 0.000 0.718 138 K HN 0.428 nan 8.250 nan 0.000 0.442 139 W N 0.893 122.046 121.300 -0.246 0.000 2.333 139 W HA -0.260 4.400 4.660 -0.000 0.000 0.316 139 W C 1.610 178.026 176.519 -0.172 0.000 1.215 139 W CA 1.650 58.898 57.345 -0.162 0.000 1.278 139 W CB -0.519 28.886 29.460 -0.092 0.000 1.154 139 W HN -0.159 nan 8.180 nan 0.000 0.486 140 V N 1.384 121.321 119.914 0.037 0.000 2.324 140 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 140 V C 2.464 178.343 176.094 -0.358 0.000 1.060 140 V CA 2.388 64.603 62.300 -0.141 0.000 1.042 140 V CB -1.742 30.107 31.823 0.042 0.000 0.650 140 V HN 0.379 nan 8.190 nan 0.000 0.450 141 A N -0.722 121.838 122.820 -0.433 0.000 1.969 141 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 141 A C 2.101 179.431 177.584 -0.424 0.000 1.169 141 A CA 1.651 53.382 52.037 -0.509 0.000 0.635 141 A CB -0.364 18.014 19.000 -1.038 0.000 0.810 141 A HN 0.648 nan 8.150 nan 0.000 0.445 142 E N -0.239 119.692 120.200 -0.447 0.000 2.442 142 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 142 E C 0.078 176.428 176.600 -0.417 0.000 1.030 142 E CA 0.142 56.326 56.400 -0.361 0.000 0.869 142 E CB 0.097 29.620 29.700 -0.295 0.000 0.857 142 E HN 0.484 nan 8.360 nan 0.000 0.505 143 N N 0.258 118.597 118.700 -0.601 0.000 2.467 143 N HA 0.179 4.919 4.740 -0.000 0.000 0.278 143 N C 0.549 175.794 175.510 -0.441 0.000 1.306 143 N CA 0.087 52.763 53.050 -0.623 0.000 0.905 143 N CB 1.180 38.972 38.487 -1.157 0.000 1.236 143 N HN 0.033 nan 8.380 nan 0.000 0.509 144 A N 1.533 124.163 122.820 -0.317 0.000 1.859 144 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 144 A C 2.009 179.492 177.584 -0.169 0.000 1.198 144 A CA 1.413 53.319 52.037 -0.219 0.000 0.629 144 A CB -0.380 18.518 19.000 -0.169 0.000 0.830 144 A HN 0.341 nan 8.150 nan 0.000 0.446 145 E N -0.902 119.210 120.200 -0.148 0.000 2.049 145 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 145 E C 2.126 178.666 176.600 -0.101 0.000 1.007 145 E CA 1.497 57.833 56.400 -0.108 0.000 0.809 145 E CB -0.246 29.398 29.700 -0.094 0.000 0.749 145 E HN 0.841 nan 8.360 nan 0.000 0.450 146 E N 0.713 120.838 120.200 -0.125 0.000 2.204 146 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 146 E C 1.864 178.418 176.600 -0.077 0.000 0.990 146 E CA 0.617 56.960 56.400 -0.095 0.000 0.821 146 E CB 0.061 29.698 29.700 -0.105 0.000 0.750 146 E HN 0.248 nan 8.360 nan 0.000 0.477 147 L N 0.117 121.272 121.223 -0.114 0.000 2.567 147 L HA 0.185 4.525 4.340 -0.000 0.000 0.225 147 L C 0.497 177.335 176.870 -0.054 0.000 1.119 147 L CA -0.015 54.783 54.840 -0.069 0.000 0.871 147 L CB 0.105 42.104 42.059 -0.100 0.000 1.036 147 L HN 0.055 nan 8.230 nan 0.000 0.459 148 R N 0.484 120.944 120.500 -0.067 0.000 3.264 148 R HA -0.191 4.149 4.340 -0.000 0.000 0.251 148 R C -0.810 175.456 176.300 -0.055 0.000 0.971 148 R CA 0.308 56.375 56.100 -0.054 0.000 0.658 148 R CB -1.784 28.494 30.300 -0.036 0.000 1.095 148 R HN 0.122 nan 8.270 nan 0.000 0.443 149 I N 0.152 120.677 120.570 -0.075 0.000 2.530 149 I HA 0.130 4.300 4.170 -0.000 0.000 0.297 149 I C 0.225 176.289 176.117 -0.087 0.000 1.011 149 I CA -0.938 60.314 61.300 -0.080 0.000 1.107 149 I CB 1.564 39.510 38.000 -0.090 0.000 1.285 149 I HN -0.012 nan 8.210 nan 0.000 0.436 150 D N 8.065 128.411 120.400 -0.089 0.000 2.342 150 D HA 0.132 4.772 4.640 -0.000 0.000 0.260 150 D C -1.595 174.647 176.300 -0.096 0.000 1.278 150 D CA -1.809 52.140 54.000 -0.085 0.000 0.910 150 D CB 1.224 41.972 40.800 -0.086 0.000 1.079 150 D HN 0.255 nan 8.370 nan 0.000 0.496 151 P HA -0.138 nan 4.420 nan 0.000 0.222 151 P C 0.890 178.168 177.300 -0.037 0.000 1.147 151 P CA 0.694 63.751 63.100 -0.071 0.000 0.790 151 P CB 0.161 31.820 31.700 -0.070 0.000 0.780 152 S N -1.407 114.271 115.700 -0.036 0.000 2.593 152 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 152 S C 0.921 175.498 174.600 -0.038 0.000 0.966 152 S CA -0.029 58.166 58.200 -0.010 0.000 0.914 152 S CB -0.466 62.735 63.200 0.002 0.000 0.776 152 S HN 0.124 nan 8.310 nan 0.000 0.523 153 K N 1.387 121.707 120.400 -0.133 0.000 2.920 153 K HA 0.455 4.775 4.320 -0.000 0.000 0.175 153 K C -1.365 174.895 176.600 -0.567 0.000 1.099 153 K CA -0.054 56.030 56.287 -0.339 0.000 0.939 153 K CB 0.885 33.186 32.500 -0.331 0.000 1.148 153 K HN 0.330 nan 8.250 nan 0.000 0.613 154 I N 2.316 122.690 120.570 -0.327 0.000 2.339 154 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 154 I C -0.636 175.478 176.117 -0.006 0.000 0.994 154 I CA -0.773 60.419 61.300 -0.181 0.000 1.191 154 I CB 0.590 38.630 38.000 0.066 0.000 1.343 154 I HN 0.093 nan 8.210 nan 0.000 0.458 155 F N 5.527 125.545 119.950 0.114 0.000 2.579 155 F HA 0.683 5.210 4.527 -0.000 0.000 0.324 155 F C 0.129 175.993 175.800 0.108 0.000 1.058 155 F CA -1.237 56.834 58.000 0.119 0.000 0.944 155 F CB 1.754 40.797 39.000 0.071 0.000 1.245 155 F HN 0.122 nan 8.300 nan 0.000 0.477 156 V N -0.798 119.316 119.914 0.333 0.000 2.914 156 V HA 1.109 5.229 4.120 -0.000 0.000 0.314 156 V C -0.473 175.700 176.094 0.131 0.000 1.084 156 V CA -0.628 61.800 62.300 0.213 0.000 0.963 156 V CB 1.376 33.404 31.823 0.342 0.000 1.025 156 V HN 1.163 nan 8.190 nan 0.000 0.432 157 G N 0.012 108.796 108.800 -0.027 0.000 2.466 157 G HA2 0.849 4.809 3.960 -0.000 0.000 0.291 157 G HA3 0.849 4.809 3.960 -0.000 0.000 0.291 157 G C -0.587 174.066 174.900 -0.412 0.000 1.460 157 G CA 0.036 45.088 45.100 -0.080 0.000 0.791 157 G HN 1.898 nan 8.290 nan 0.000 0.505 158 G N -0.428 108.131 108.800 -0.401 0.000 2.466 158 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 158 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 158 G C -2.010 172.699 174.900 -0.318 0.000 1.460 158 G CA -0.145 44.544 45.100 -0.685 0.000 0.791 158 G HN 1.013 nan 8.290 nan 0.000 0.505 159 D N -0.205 120.069 120.400 -0.211 0.000 2.256 159 D HA 0.667 5.307 4.640 -0.000 0.000 0.246 159 D C 0.740 177.038 176.300 -0.004 0.000 1.042 159 D CA 0.226 54.143 54.000 -0.139 0.000 0.841 159 D CB 1.859 42.664 40.800 0.008 0.000 1.223 159 D HN 0.724 nan 8.370 nan 0.000 0.470 160 S N 1.278 117.044 115.700 0.110 0.000 4.140 160 S HA -0.370 4.100 4.470 -0.000 0.000 0.618 160 S C 1.697 176.267 174.600 -0.050 0.000 1.896 160 S CA 1.903 60.236 58.200 0.222 0.000 4.240 160 S CB -1.595 61.779 63.200 0.289 0.000 0.208 160 S HN 1.085 nan 8.310 nan 0.000 0.487 161 A N 0.953 123.606 122.820 -0.279 0.000 1.978 161 A HA 0.145 4.465 4.320 -0.000 0.000 0.220 161 A C 2.376 179.641 177.584 -0.531 0.000 1.170 161 A CA 2.433 54.009 52.037 -0.770 0.000 0.636 161 A CB -1.432 16.563 19.000 -1.676 0.000 0.810 161 A HN 1.515 nan 8.150 nan 0.000 0.448 162 G N -0.705 107.887 108.800 -0.347 0.000 2.422 162 G HA2 0.077 4.037 3.960 -0.000 0.000 0.218 162 G HA3 0.077 4.037 3.960 -0.000 0.000 0.218 162 G C 1.436 176.238 174.900 -0.164 0.000 1.140 162 G CA 1.144 46.086 45.100 -0.263 0.000 0.775 162 G HN 0.661 nan 8.290 nan 0.000 0.545 163 G N 0.772 109.486 108.800 -0.142 0.000 2.402 163 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 163 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 163 G C 1.684 176.537 174.900 -0.079 0.000 1.162 163 G CA 1.034 46.076 45.100 -0.096 0.000 0.777 163 G HN 0.462 nan 8.290 nan 0.000 0.539 164 N N 0.733 119.389 118.700 -0.074 0.000 2.069 164 N HA -0.081 4.659 4.740 -0.000 0.000 0.191 164 N C 2.341 177.833 175.510 -0.031 0.000 1.031 164 N CA 1.158 54.197 53.050 -0.018 0.000 0.852 164 N CB -0.251 38.357 38.487 0.201 0.000 1.018 164 N HN 0.338 nan 8.380 nan 0.000 0.423 165 L N 0.750 121.913 121.223 -0.101 0.000 2.083 165 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 165 L C 2.696 179.374 176.870 -0.320 0.000 1.083 165 L CA 1.173 55.851 54.840 -0.271 0.000 0.752 165 L CB -0.455 41.274 42.059 -0.550 0.000 0.899 165 L HN 0.170 nan 8.230 nan 0.000 0.433 166 A N -0.027 122.726 122.820 -0.110 0.000 1.969 166 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 166 A C 2.520 180.142 177.584 0.064 0.000 1.169 166 A CA 1.585 53.694 52.037 0.119 0.000 0.635 166 A CB -0.563 18.586 19.000 0.249 0.000 0.810 166 A HN 0.388 nan 8.150 nan 0.000 0.445 167 A N -0.221 122.605 122.820 0.011 0.000 1.929 167 A HA 0.257 4.577 4.320 -0.000 0.000 0.216 167 A C 2.461 180.061 177.584 0.027 0.000 1.176 167 A CA 1.760 53.818 52.037 0.034 0.000 0.628 167 A CB -0.862 18.077 19.000 -0.103 0.000 0.816 167 A HN 0.951 nan 8.150 nan 0.000 0.444 168 A N -0.538 122.268 122.820 -0.023 0.000 1.898 168 A HA 0.048 4.367 4.320 -0.000 0.000 0.216 168 A C 2.190 179.756 177.584 -0.030 0.000 1.181 168 A CA 1.605 53.627 52.037 -0.026 0.000 0.620 168 A CB -0.857 18.118 19.000 -0.040 0.000 0.819 168 A HN 0.344 nan 8.150 nan 0.000 0.442 169 V N 0.033 119.924 119.914 -0.038 0.000 2.343 169 V HA -0.236 3.883 4.120 -0.000 0.000 0.247 169 V C 2.805 178.978 176.094 0.132 0.000 1.051 169 V CA 2.364 64.707 62.300 0.073 0.000 1.036 169 V CB -0.774 31.075 31.823 0.045 0.000 0.654 169 V HN 0.567 nan 8.190 nan 0.000 0.451 170 S N -0.180 115.575 115.700 0.091 0.000 2.356 170 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 170 S C 1.884 176.509 174.600 0.040 0.000 1.032 170 S CA 1.681 59.922 58.200 0.069 0.000 1.005 170 S CB -0.330 62.923 63.200 0.088 0.000 0.867 170 S HN 0.493 nan 8.310 nan 0.000 0.449 171 I N 1.295 121.893 120.570 0.048 0.000 2.163 171 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 171 I C 2.559 178.668 176.117 -0.013 0.000 1.085 171 I CA 1.421 62.740 61.300 0.032 0.000 1.347 171 I CB -0.283 37.746 38.000 0.050 0.000 1.044 171 I HN 0.312 nan 8.210 nan 0.000 0.408 172 M N 0.410 119.978 119.600 -0.052 0.000 2.149 172 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 172 M C 2.318 178.528 176.300 -0.149 0.000 1.064 172 M CA 2.149 57.342 55.300 -0.178 0.000 1.102 172 M CB -0.101 32.290 32.600 -0.348 0.000 1.369 172 M HN 0.295 nan 8.290 nan 0.000 0.408 173 A N 0.369 123.215 122.820 0.043 0.000 1.898 173 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 173 A C 2.151 179.729 177.584 -0.010 0.000 1.181 173 A CA 1.781 53.885 52.037 0.112 0.000 0.620 173 A CB -0.750 18.203 19.000 -0.079 0.000 0.819 173 A HN 0.636 nan 8.150 nan 0.000 0.442 174 R N -0.172 120.311 120.500 -0.030 0.000 2.070 174 R HA -0.184 4.156 4.340 -0.000 0.000 0.233 174 R C 1.413 177.708 176.300 -0.008 0.000 1.137 174 R CA 1.971 58.058 56.100 -0.023 0.000 0.945 174 R CB -0.509 29.783 30.300 -0.013 0.000 0.845 174 R HN 0.375 nan 8.270 nan 0.000 0.430 175 D N 0.259 120.651 120.400 -0.014 0.000 2.158 175 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 175 D C 1.537 177.835 176.300 -0.004 0.000 0.995 175 D CA 1.629 55.622 54.000 -0.012 0.000 0.846 175 D CB -0.146 40.637 40.800 -0.029 0.000 0.941 175 D HN 0.221 nan 8.370 nan 0.000 0.456 176 S N -1.043 114.657 115.700 -0.000 0.000 2.631 176 S HA 0.279 4.749 4.470 -0.000 0.000 0.217 176 S C 1.537 176.175 174.600 0.063 0.000 0.958 176 S CA 0.464 58.687 58.200 0.039 0.000 0.920 176 S CB 0.569 63.818 63.200 0.080 0.000 0.776 176 S HN 0.442 nan 8.310 nan 0.000 0.517 177 G N 2.035 110.860 108.800 0.040 0.000 2.153 177 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 177 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 177 G C -0.316 174.618 174.900 0.057 0.000 0.994 177 G CA -0.164 44.961 45.100 0.041 0.000 0.698 177 G HN 0.470 nan 8.290 nan 0.000 0.521 178 E N 0.840 121.077 120.200 0.062 0.000 2.259 178 E HA 0.359 4.709 4.350 -0.000 0.000 0.281 178 E C 0.181 176.729 176.600 -0.086 0.000 1.027 178 E CA 0.093 56.536 56.400 0.071 0.000 0.838 178 E CB 1.179 30.965 29.700 0.143 0.000 1.066 178 E HN 0.515 nan 8.360 nan 0.000 0.401 179 D N 1.326 121.716 120.400 -0.016 0.000 2.593 179 D HA -0.006 4.634 4.640 -0.000 0.000 0.241 179 D C 0.735 177.034 176.300 -0.003 0.000 1.257 179 D CA -0.381 53.592 54.000 -0.046 0.000 0.828 179 D CB -0.664 40.147 40.800 0.019 0.000 1.049 179 D HN 0.350 nan 8.370 nan 0.000 0.490 180 F N -0.406 119.584 119.950 0.066 0.000 2.615 180 F HA 0.379 4.906 4.527 -0.000 0.000 0.297 180 F C 0.584 176.429 175.800 0.076 0.000 1.124 180 F CA -0.793 57.237 58.000 0.051 0.000 1.451 180 F CB -0.473 38.543 39.000 0.026 0.000 1.103 180 F HN -0.185 nan 8.300 nan 0.000 0.569 181 I N 2.822 123.320 120.570 -0.120 0.000 2.379 181 I HA 0.116 4.286 4.170 -0.000 0.000 0.290 181 I C 0.785 176.995 176.117 0.156 0.000 1.063 181 I CA -0.313 61.040 61.300 0.087 0.000 1.351 181 I CB 0.929 38.917 38.000 -0.019 0.000 1.410 181 I HN 0.024 nan 8.210 nan 0.000 0.505 182 K N 4.119 124.713 120.400 0.322 0.000 2.356 182 K HA 0.193 4.513 4.320 -0.000 0.000 0.195 182 K C 0.019 176.822 176.600 0.337 0.000 1.037 182 K CA 0.417 56.918 56.287 0.358 0.000 1.014 182 K CB 0.028 32.825 32.500 0.494 0.000 0.815 182 K HN 0.602 nan 8.250 nan 0.000 0.507 183 H N -0.278 118.944 119.070 0.254 0.000 3.112 183 H HA 0.120 4.676 4.556 -0.000 0.000 0.347 183 H C -1.502 173.835 175.328 0.014 0.000 1.188 183 H CA -0.690 55.332 56.048 -0.044 0.000 1.240 183 H CB 1.389 30.782 29.762 -0.615 0.000 1.920 183 H HN -0.067 nan 8.280 nan 0.000 0.535 184 Q N 4.599 124.520 119.800 0.202 0.000 2.333 184 Q HA 0.548 4.888 4.340 -0.000 0.000 0.267 184 Q C -1.331 174.778 176.000 0.182 0.000 1.012 184 Q CA -0.962 54.951 55.803 0.182 0.000 0.824 184 Q CB 2.545 31.370 28.738 0.145 0.000 1.290 184 Q HN 0.467 nan 8.270 nan 0.000 0.449 185 I N 4.072 124.703 120.570 0.102 0.000 2.390 185 I HA 0.298 4.468 4.170 -0.000 0.000 0.283 185 I C -0.866 175.259 176.117 0.012 0.000 1.016 185 I CA -0.748 60.576 61.300 0.040 0.000 1.151 185 I CB 1.125 39.108 38.000 -0.028 0.000 1.293 185 I HN 0.527 nan 8.210 nan 0.000 0.458 186 L N 7.297 128.532 121.223 0.020 0.000 2.276 186 L HA 0.576 4.916 4.340 -0.000 0.000 0.286 186 L C -0.383 176.436 176.870 -0.086 0.000 1.024 186 L CA -0.509 54.320 54.840 -0.018 0.000 0.826 186 L CB 1.007 43.091 42.059 0.042 0.000 1.211 186 L HN 0.486 nan 8.230 nan 0.000 0.422 187 I N 4.372 124.810 120.570 -0.219 0.000 2.304 187 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 187 I C -0.268 175.483 176.117 -0.608 0.000 1.018 187 I CA -0.860 60.140 61.300 -0.501 0.000 1.260 187 I CB 0.552 38.137 38.000 -0.692 0.000 1.390 187 I HN 0.562 nan 8.210 nan 0.000 0.475 188 Y N 5.037 125.353 120.300 0.027 0.000 2.980 188 Y HA -0.191 4.359 4.550 -0.000 0.000 0.214 188 Y C -2.375 173.583 175.900 0.096 0.000 1.147 188 Y CA -1.340 56.805 58.100 0.076 0.000 0.827 188 Y CB -2.235 36.253 38.460 0.048 0.000 1.149 188 Y HN 0.386 nan 8.280 nan 0.000 0.449 189 P HA 0.309 nan 4.420 nan 0.000 0.274 189 P C -0.120 177.201 177.300 0.035 0.000 1.246 189 P CA -0.406 62.727 63.100 0.054 0.000 0.795 189 P CB 2.100 33.770 31.700 -0.051 0.000 1.006 190 V N 1.904 121.795 119.914 -0.039 0.000 2.407 190 V HA 0.201 4.321 4.120 -0.000 0.000 0.278 190 V C 1.377 177.295 176.094 -0.293 0.000 1.037 190 V CA -0.216 61.980 62.300 -0.172 0.000 0.900 190 V CB 1.113 32.799 31.823 -0.227 0.000 0.983 190 V HN 0.555 nan 8.190 nan 0.000 0.459 191 V N 0.445 120.129 119.914 -0.383 0.000 3.451 191 V HA 0.480 4.600 4.120 -0.000 0.000 0.288 191 V C 0.203 176.006 176.094 -0.485 0.000 1.502 191 V CA 0.119 62.152 62.300 -0.445 0.000 1.026 191 V CB 0.212 31.716 31.823 -0.532 0.000 0.840 191 V HN 0.760 nan 8.190 nan 0.000 0.437 192 N N 0.018 118.386 118.700 -0.553 0.000 2.430 192 N HA 0.523 5.263 4.740 -0.000 0.000 0.290 192 N C -0.633 174.544 175.510 -0.556 0.000 1.063 192 N CA -0.628 52.108 53.050 -0.523 0.000 0.883 192 N CB 1.562 39.823 38.487 -0.376 0.000 1.465 192 N HN 0.072 nan 8.380 nan 0.000 0.493 193 F N 1.881 121.692 119.950 -0.231 0.000 2.727 193 F HA 0.121 4.648 4.527 -0.000 0.000 0.302 193 F C 1.704 177.368 175.800 -0.226 0.000 1.097 193 F CA -0.001 57.902 58.000 -0.161 0.000 1.330 193 F CB 0.376 39.287 39.000 -0.149 0.000 1.084 193 F HN 0.446 nan 8.300 nan 0.000 0.578 194 V N -2.212 117.616 119.914 -0.143 0.000 3.050 194 V HA 0.558 4.678 4.120 -0.000 0.000 0.223 194 V C 1.207 177.284 176.094 -0.029 0.000 1.162 194 V CA 0.044 62.257 62.300 -0.145 0.000 1.247 194 V CB -1.120 30.503 31.823 -0.333 0.000 1.125 194 V HN -0.096 nan 8.190 nan 0.000 0.508 195 A N 3.906 126.735 122.820 0.014 0.000 2.483 195 A HA 0.599 4.919 4.320 -0.000 0.000 0.238 195 A C -1.773 175.812 177.584 0.001 0.000 1.070 195 A CA -0.462 51.598 52.037 0.039 0.000 0.770 195 A CB -0.845 18.211 19.000 0.093 0.000 1.008 195 A HN 0.668 nan 8.150 nan 0.000 0.497 196 P HA 0.571 nan 4.420 nan 0.000 0.284 196 P C -0.473 176.827 177.300 0.000 0.000 1.287 196 P CA -0.122 62.978 63.100 0.001 0.000 0.824 196 P CB 1.643 33.346 31.700 0.006 0.000 1.180 197 T N -5.337 109.213 114.554 -0.007 0.000 2.816 197 T HA 0.436 4.786 4.350 -0.000 0.000 0.299 197 T C -2.440 172.243 174.700 -0.028 0.000 1.230 197 T CA -1.881 60.215 62.100 -0.006 0.000 1.007 197 T CB 1.084 69.955 68.868 0.004 0.000 1.289 197 T HN -0.001 nan 8.240 nan 0.000 0.508 198 P HA -0.149 nan 4.420 nan 0.000 0.214 198 P C 2.034 179.244 177.300 -0.149 0.000 1.163 198 P CA 2.165 65.219 63.100 -0.077 0.000 0.883 198 P CB -0.138 31.528 31.700 -0.057 0.000 0.788 199 S N -0.709 114.925 115.700 -0.109 0.000 2.383 199 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 199 S C 1.964 176.504 174.600 -0.099 0.000 1.030 199 S CA 1.210 59.315 58.200 -0.159 0.000 1.002 199 S CB -1.680 61.627 63.200 0.180 0.000 0.829 199 S HN -0.040 nan 8.310 nan 0.000 0.467 200 L N 1.401 122.615 121.223 -0.017 0.000 2.042 200 L HA 0.045 4.385 4.340 -0.000 0.000 0.210 200 L C 2.376 179.226 176.870 -0.033 0.000 1.076 200 L CA 1.608 56.451 54.840 0.006 0.000 0.749 200 L CB -0.614 41.446 42.059 0.001 0.000 0.893 200 L HN 0.392 nan 8.230 nan 0.000 0.432 201 L N -1.316 119.860 121.223 -0.078 0.000 2.044 201 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 201 L C 2.401 179.184 176.870 -0.145 0.000 1.075 201 L CA 1.208 55.997 54.840 -0.085 0.000 0.747 201 L CB -0.757 41.255 42.059 -0.079 0.000 0.903 201 L HN 0.280 nan 8.230 nan 0.000 0.435 202 E N 0.547 120.569 120.200 -0.296 0.000 2.013 202 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 202 E C 1.464 177.847 176.600 -0.362 0.000 1.018 202 E CA 1.678 57.782 56.400 -0.492 0.000 0.834 202 E CB -0.244 28.817 29.700 -1.066 0.000 0.770 202 E HN 0.362 nan 8.360 nan 0.000 0.459 203 F N 0.524 120.492 119.950 0.029 0.000 2.676 203 F HA 0.275 4.802 4.527 -0.000 0.000 0.300 203 F C 1.834 177.638 175.800 0.008 0.000 1.160 203 F CA 0.078 58.094 58.000 0.026 0.000 1.401 203 F CB -0.460 38.578 39.000 0.063 0.000 1.037 203 F HN 0.017 nan 8.300 nan 0.000 0.522 204 G N -0.475 108.376 108.800 0.085 0.000 2.470 204 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 204 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 204 G C 0.557 175.489 174.900 0.054 0.000 1.121 204 G CA 0.687 45.822 45.100 0.058 0.000 0.766 204 G HN 0.424 nan 8.290 nan 0.000 0.553 205 E N -3.768 116.460 120.200 0.048 0.000 2.442 205 E HA 0.406 4.756 4.350 -0.000 0.000 0.278 205 E C 0.755 177.349 176.600 -0.009 0.000 1.082 205 E CA -0.177 56.233 56.400 0.018 0.000 0.861 205 E CB 0.613 30.315 29.700 0.004 0.000 1.462 205 E HN 0.402 nan 8.360 nan 0.000 0.458 206 G N 0.437 109.199 108.800 -0.064 0.000 2.458 206 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.237 206 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.237 206 G C 0.110 174.859 174.900 -0.252 0.000 1.113 206 G CA 0.596 45.615 45.100 -0.134 0.000 0.655 206 G HN 0.316 nan 8.290 nan 0.000 0.513 207 L N 0.939 122.074 121.223 -0.147 0.000 2.350 207 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 207 L C 1.236 178.031 176.870 -0.126 0.000 1.099 207 L CA -1.057 53.666 54.840 -0.196 0.000 0.808 207 L CB 0.410 42.468 42.059 -0.001 0.000 1.149 207 L HN 0.287 nan 8.230 nan 0.000 0.442 208 W N 3.522 124.812 121.300 -0.017 0.000 2.073 208 W HA 0.074 4.734 4.660 -0.000 0.000 0.358 208 W C 1.373 177.855 176.519 -0.062 0.000 1.321 208 W CA -0.251 57.091 57.345 -0.006 0.000 1.317 208 W CB -0.025 29.457 29.460 0.037 0.000 1.226 208 W HN 0.575 nan 8.180 nan 0.000 0.622 209 I N -1.208 119.464 120.570 0.170 0.000 4.904 209 I HA -0.462 3.708 4.170 -0.000 0.000 0.038 209 I C 0.590 176.761 176.117 0.089 0.000 0.635 209 I CA 0.855 62.175 61.300 0.033 0.000 0.226 209 I CB -1.918 36.019 38.000 -0.105 0.000 0.330 209 I HN 0.186 nan 8.210 nan 0.000 0.150 210 L N 3.489 124.756 121.223 0.073 0.000 2.597 210 L HA 0.161 4.501 4.340 -0.000 0.000 0.271 210 L C -0.225 176.672 176.870 0.046 0.000 1.157 210 L CA 0.772 55.633 54.840 0.036 0.000 0.928 210 L CB -0.547 41.432 42.059 -0.134 0.000 1.216 210 L HN 0.488 nan 8.230 nan 0.000 0.481 211 D N 1.351 121.784 120.400 0.054 0.000 2.457 211 D HA 0.262 4.902 4.640 -0.000 0.000 0.240 211 D C 0.562 176.890 176.300 0.047 0.000 1.041 211 D CA -0.694 53.339 54.000 0.054 0.000 0.861 211 D CB 1.110 41.945 40.800 0.059 0.000 1.394 211 D HN 0.344 nan 8.370 nan 0.000 0.473 212 Q N 0.952 120.782 119.800 0.050 0.000 2.156 212 Q HA -0.237 4.103 4.340 -0.000 0.000 0.211 212 Q C 1.435 177.467 176.000 0.054 0.000 0.995 212 Q CA 2.152 57.986 55.803 0.051 0.000 0.877 212 Q CB -0.054 28.712 28.738 0.047 0.000 0.920 212 Q HN 0.587 nan 8.270 nan 0.000 0.416 213 K N -0.336 120.107 120.400 0.071 0.000 2.032 213 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 213 K C 2.097 178.699 176.600 0.004 0.000 1.048 213 K CA 1.482 57.838 56.287 0.115 0.000 0.927 213 K CB -0.315 32.298 32.500 0.188 0.000 0.712 213 K HN 0.322 nan 8.250 nan 0.000 0.441 214 I N 0.617 121.136 120.570 -0.084 0.000 2.439 214 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 214 I C 2.080 177.939 176.117 -0.429 0.000 1.139 214 I CA 0.970 61.948 61.300 -0.537 0.000 1.438 214 I CB 0.140 37.910 38.000 -0.383 0.000 1.085 214 I HN 0.212 nan 8.210 nan 0.000 0.427 215 M N -0.266 119.287 119.600 -0.079 0.000 2.175 215 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 215 M C 2.305 178.693 176.300 0.147 0.000 1.063 215 M CA 1.617 56.994 55.300 0.129 0.000 1.119 215 M CB -0.215 32.460 32.600 0.125 0.000 1.377 215 M HN 0.132 nan 8.290 nan 0.000 0.415 216 S N -0.577 115.172 115.700 0.082 0.000 2.383 216 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 216 S C 1.310 175.974 174.600 0.106 0.000 1.026 216 S CA 0.989 59.256 58.200 0.113 0.000 0.981 216 S CB -0.393 62.868 63.200 0.102 0.000 0.818 216 S HN 0.622 nan 8.310 nan 0.000 0.472 217 W N 1.808 122.967 121.300 -0.234 0.000 2.354 217 W HA -0.119 4.540 4.660 -0.000 0.000 0.315 217 W C 1.469 177.918 176.519 -0.115 0.000 1.206 217 W CA 1.149 58.296 57.345 -0.330 0.000 1.290 217 W CB -0.578 28.276 29.460 -1.010 0.000 1.152 217 W HN 0.188 nan 8.180 nan 0.000 0.489 218 F N 0.425 120.393 119.950 0.030 0.000 2.120 218 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 218 F C 2.937 178.708 175.800 -0.049 0.000 1.095 218 F CA 1.856 59.831 58.000 -0.042 0.000 1.249 218 F CB -1.710 37.389 39.000 0.165 0.000 0.995 218 F HN -0.101 nan 8.300 nan 0.000 0.480 219 S N -0.580 115.290 115.700 0.284 0.000 2.382 219 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 219 S C 1.989 176.692 174.600 0.172 0.000 1.027 219 S CA 1.436 59.812 58.200 0.293 0.000 0.991 219 S CB -0.282 63.151 63.200 0.388 0.000 0.823 219 S HN 0.476 nan 8.310 nan 0.000 0.469 220 E N 0.034 120.258 120.200 0.041 0.000 2.110 220 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 220 E C 2.357 178.893 176.600 -0.106 0.000 0.988 220 E CA 1.098 57.483 56.400 -0.025 0.000 0.804 220 E CB -0.043 29.605 29.700 -0.087 0.000 0.745 220 E HN 0.507 nan 8.360 nan 0.000 0.458 221 Q N -0.496 119.162 119.800 -0.236 0.000 2.187 221 Q HA -0.128 4.212 4.340 -0.000 0.000 0.199 221 Q C 1.841 177.801 176.000 -0.067 0.000 0.957 221 Q CA 0.942 56.612 55.803 -0.223 0.000 0.857 221 Q CB -0.379 28.125 28.738 -0.390 0.000 0.929 221 Q HN 0.380 nan 8.270 nan 0.000 0.453 222 Y N 0.157 120.287 120.300 -0.283 0.000 2.220 222 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 222 Y C 0.159 175.693 175.900 -0.610 0.000 1.129 222 Y CA 0.022 57.808 58.100 -0.524 0.000 1.161 222 Y CB 0.138 38.050 38.460 -0.913 0.000 0.997 222 Y HN -0.125 nan 8.280 nan 0.000 0.522 223 F N -0.401 119.415 119.950 -0.224 0.000 2.450 223 F HA 0.267 4.794 4.527 -0.000 0.000 0.332 223 F C 1.491 177.209 175.800 -0.137 0.000 1.093 223 F CA -0.148 57.679 58.000 -0.287 0.000 1.003 223 F CB 1.518 40.315 39.000 -0.339 0.000 1.151 223 F HN -0.170 nan 8.300 nan 0.000 0.474 224 S N 1.426 117.176 115.700 0.083 0.000 2.441 224 S HA 0.216 4.686 4.470 -0.000 0.000 0.224 224 S C 0.613 175.245 174.600 0.053 0.000 1.043 224 S CA -0.026 58.203 58.200 0.049 0.000 0.948 224 S CB -0.001 63.217 63.200 0.030 0.000 0.810 224 S HN 0.558 nan 8.310 nan 0.000 0.504 225 R N 0.979 121.516 120.500 0.062 0.000 2.445 225 R HA 0.431 4.771 4.340 -0.000 0.000 0.308 225 R C 0.449 176.734 176.300 -0.025 0.000 0.961 225 R CA -0.413 55.702 56.100 0.025 0.000 0.862 225 R CB 1.335 31.650 30.300 0.026 0.000 1.144 225 R HN 0.185 nan 8.270 nan 0.000 0.447 226 E N 2.435 122.617 120.200 -0.029 0.000 2.130 226 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 226 E C 1.516 178.093 176.600 -0.037 0.000 0.998 226 E CA 1.834 58.200 56.400 -0.057 0.000 0.806 226 E CB 0.191 29.891 29.700 0.001 0.000 0.738 226 E HN 0.685 nan 8.360 nan 0.000 0.459 227 E N -0.065 120.132 120.200 -0.005 0.000 2.204 227 E HA -0.240 4.109 4.350 -0.000 0.000 0.195 227 E C 1.031 177.662 176.600 0.052 0.000 0.990 227 E CA 1.360 57.781 56.400 0.036 0.000 0.821 227 E CB -0.116 29.566 29.700 -0.030 0.000 0.750 227 E HN 0.323 nan 8.360 nan 0.000 0.477 228 D N 0.895 121.236 120.400 -0.099 0.000 2.264 228 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 228 D C 1.467 177.399 176.300 -0.614 0.000 0.966 228 D CA 0.754 54.635 54.000 -0.198 0.000 0.864 228 D CB -0.019 40.757 40.800 -0.041 0.000 0.933 228 D HN 0.282 nan 8.370 nan 0.000 0.499 229 K N -0.169 119.692 120.400 -0.898 0.000 2.360 229 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 229 K C 1.164 177.392 176.600 -0.619 0.000 1.046 229 K CA 0.633 56.219 56.287 -1.168 0.000 0.940 229 K CB -0.050 31.829 32.500 -1.035 0.000 0.748 229 K HN 0.187 nan 8.250 nan 0.000 0.465 230 F N 0.632 120.461 119.950 -0.202 0.000 2.727 230 F HA 0.089 4.616 4.527 -0.000 0.000 0.302 230 F C 0.918 176.762 175.800 0.073 0.000 1.097 230 F CA -0.613 57.412 58.000 0.041 0.000 1.330 230 F CB -0.204 38.779 39.000 -0.029 0.000 1.084 230 F HN -0.054 nan 8.300 nan 0.000 0.578 231 N N 3.610 122.359 118.700 0.082 0.000 2.412 231 N HA -0.040 4.700 4.740 -0.000 0.000 0.254 231 N C -1.658 173.948 175.510 0.160 0.000 1.232 231 N CA -0.635 52.491 53.050 0.127 0.000 0.880 231 N CB 1.085 39.664 38.487 0.153 0.000 1.076 231 N HN -0.030 nan 8.380 nan 0.000 0.458 232 P HA -0.027 nan 4.420 nan 0.000 0.242 232 P C 0.908 178.291 177.300 0.138 0.000 1.197 232 P CA 0.757 63.967 63.100 0.183 0.000 0.765 232 P CB 0.314 32.118 31.700 0.174 0.000 0.936 233 L N -1.852 119.476 121.223 0.175 0.000 2.607 233 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 233 L C 1.951 178.993 176.870 0.286 0.000 1.123 233 L CA 0.110 55.062 54.840 0.186 0.000 0.890 233 L CB -0.140 41.997 42.059 0.130 0.000 1.103 233 L HN -0.046 nan 8.230 nan 0.000 0.468 234 A N -1.245 121.650 122.820 0.124 0.000 2.083 234 A HA 0.174 4.493 4.320 -0.000 0.000 0.209 234 A C 1.206 178.958 177.584 0.279 0.000 1.969 234 A CA 0.074 52.116 52.037 0.007 0.000 0.933 234 A CB 0.007 18.649 19.000 -0.596 0.000 1.304 234 A HN 0.098 nan 8.150 nan 0.000 0.621 235 S N 1.702 117.482 115.700 0.134 0.000 3.919 235 S HA 0.273 4.743 4.470 -0.000 0.000 0.245 235 S C 1.296 175.780 174.600 -0.194 0.000 1.344 235 S CA 0.291 58.431 58.200 -0.099 0.000 0.896 235 S CB 0.308 63.292 63.200 -0.360 0.000 1.557 235 S HN 0.744 nan 8.310 nan 0.000 0.468 236 V N 1.616 121.445 119.914 -0.142 0.000 2.867 236 V HA -0.083 4.037 4.120 -0.000 0.000 0.260 236 V C 1.616 177.692 176.094 -0.029 0.000 1.099 236 V CA 1.266 63.515 62.300 -0.085 0.000 1.122 236 V CB -0.884 30.834 31.823 -0.176 0.000 0.708 236 V HN 0.790 nan 8.190 nan 0.000 0.490 237 I N -0.793 119.643 120.570 -0.222 0.000 2.756 237 I HA -0.112 4.058 4.170 -0.000 0.000 0.262 237 I C 1.653 177.814 176.117 0.074 0.000 1.225 237 I CA 1.309 62.600 61.300 -0.015 0.000 1.472 237 I CB -0.010 37.870 38.000 -0.200 0.000 1.094 237 I HN 0.323 nan 8.210 nan 0.000 0.454 238 F N 0.849 120.868 119.950 0.116 0.000 2.727 238 F HA 0.382 4.909 4.527 -0.000 0.000 0.302 238 F C 1.257 177.116 175.800 0.098 0.000 1.097 238 F CA -0.474 57.584 58.000 0.097 0.000 1.330 238 F CB -1.182 37.867 39.000 0.083 0.000 1.084 238 F HN -0.070 nan 8.300 nan 0.000 0.578 239 A N -0.128 122.851 122.820 0.265 0.000 2.272 239 A HA 0.331 4.650 4.320 -0.000 0.000 0.275 239 A C -0.331 177.343 177.584 0.150 0.000 1.096 239 A CA -0.432 51.719 52.037 0.190 0.000 0.822 239 A CB 0.059 19.157 19.000 0.163 0.000 1.088 239 A HN 0.128 nan 8.150 nan 0.000 0.495 240 D N 0.089 120.552 120.400 0.105 0.000 2.343 240 D HA 0.271 4.911 4.640 -0.000 0.000 0.255 240 D C 0.577 176.910 176.300 0.056 0.000 1.187 240 D CA 0.055 54.096 54.000 0.069 0.000 0.875 240 D CB 0.275 41.105 40.800 0.049 0.000 1.136 240 D HN 0.327 nan 8.370 nan 0.000 0.469 241 L N 2.477 123.717 121.223 0.029 0.000 2.529 241 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 241 L C 1.204 178.060 176.870 -0.024 0.000 1.113 241 L CA -0.103 54.731 54.840 -0.010 0.000 0.861 241 L CB -0.425 41.587 42.059 -0.078 0.000 1.012 241 L HN 0.532 nan 8.230 nan 0.000 0.461 242 E N 1.659 121.853 120.200 -0.011 0.000 2.529 242 E HA -0.168 4.182 4.350 -0.000 0.000 0.259 242 E C 0.125 176.716 176.600 -0.015 0.000 0.966 242 E CA 0.122 56.513 56.400 -0.015 0.000 0.937 242 E CB 0.246 29.942 29.700 -0.006 0.000 0.923 242 E HN 0.209 nan 8.360 nan 0.000 0.468 243 N N 2.070 120.757 118.700 -0.022 0.000 2.741 243 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 243 N C -0.552 174.943 175.510 -0.024 0.000 1.112 243 N CA 0.838 53.875 53.050 -0.021 0.000 0.750 243 N CB -1.354 37.126 38.487 -0.013 0.000 1.119 243 N HN 0.470 nan 8.380 nan 0.000 0.561 244 L N 0.469 121.675 121.223 -0.028 0.000 2.472 244 L HA 0.274 4.614 4.340 -0.000 0.000 0.260 244 L C -1.424 175.424 176.870 -0.037 0.000 1.209 244 L CA -1.269 53.559 54.840 -0.021 0.000 0.817 244 L CB 0.012 42.065 42.059 -0.010 0.000 1.106 244 L HN -0.167 nan 8.230 nan 0.000 0.479 245 P HA 0.148 nan 4.420 nan 0.000 0.272 245 P C -2.501 174.726 177.300 -0.121 0.000 1.223 245 P CA -1.029 62.041 63.100 -0.051 0.000 0.784 245 P CB -0.015 31.684 31.700 -0.001 0.000 0.923 246 P HA 0.152 nan 4.420 nan 0.000 0.267 246 P C -0.858 176.191 177.300 -0.418 0.000 1.200 246 P CA 0.562 63.458 63.100 -0.340 0.000 0.772 246 P CB 0.344 31.758 31.700 -0.477 0.000 0.855 247 A N 2.751 125.446 122.820 -0.208 0.000 2.380 247 A HA 0.713 5.033 4.320 -0.000 0.000 0.315 247 A C -1.487 176.157 177.584 0.099 0.000 1.101 247 A CA -0.584 51.441 52.037 -0.019 0.000 0.771 247 A CB 0.987 20.007 19.000 0.033 0.000 1.287 247 A HN 0.515 nan 8.150 nan 0.000 0.436 248 L N 2.373 123.703 121.223 0.178 0.000 2.343 248 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 248 L C -1.346 175.582 176.870 0.095 0.000 0.996 248 L CA -0.149 54.772 54.840 0.134 0.000 0.831 248 L CB 0.721 42.830 42.059 0.084 0.000 1.232 248 L HN 0.552 nan 8.230 nan 0.000 0.413 249 I N 6.454 127.082 120.570 0.098 0.000 2.389 249 I HA 0.418 4.587 4.170 -0.000 0.000 0.288 249 I C -0.583 175.605 176.117 0.118 0.000 0.999 249 I CA -0.381 60.981 61.300 0.104 0.000 1.129 249 I CB 1.611 39.690 38.000 0.132 0.000 1.288 249 I HN 0.517 nan 8.210 nan 0.000 0.444 250 I N 6.019 126.650 120.570 0.102 0.000 2.378 250 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 250 I C 0.168 176.428 176.117 0.238 0.000 0.992 250 I CA -0.232 61.179 61.300 0.185 0.000 1.154 250 I CB 1.927 39.993 38.000 0.111 0.000 1.315 250 I HN 0.576 nan 8.210 nan 0.000 0.448 251 T N 2.487 117.247 114.554 0.344 0.000 2.916 251 T HA 0.844 5.193 4.350 -0.000 0.000 0.292 251 T C -0.535 174.416 174.700 0.418 0.000 1.055 251 T CA -0.925 61.396 62.100 0.369 0.000 1.009 251 T CB 2.050 71.061 68.868 0.238 0.000 1.118 251 T HN 0.579 nan 8.240 nan 0.000 0.497 252 A N 0.656 123.695 122.820 0.364 0.000 2.305 252 A HA 0.552 4.872 4.320 -0.000 0.000 0.322 252 A C 1.128 178.694 177.584 -0.029 0.000 1.187 252 A CA -0.673 51.454 52.037 0.150 0.000 0.825 252 A CB 0.770 19.868 19.000 0.163 0.000 1.164 252 A HN 1.118 nan 8.150 nan 0.000 0.498 253 E N 1.384 121.463 120.200 -0.201 0.000 2.033 253 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 253 E C -0.507 175.692 176.600 -0.669 0.000 1.011 253 E CA 1.578 57.721 56.400 -0.428 0.000 0.815 253 E CB -0.179 29.108 29.700 -0.689 0.000 0.755 253 E HN 0.724 nan 8.360 nan 0.000 0.451 254 Y N 0.903 120.939 120.300 -0.441 0.000 2.724 254 Y HA 0.311 4.861 4.550 -0.000 0.000 0.332 254 Y C -0.685 174.823 175.900 -0.654 0.000 1.276 254 Y CA -0.482 57.059 58.100 -0.932 0.000 1.597 254 Y CB 0.288 38.374 38.460 -0.623 0.000 1.584 254 Y HN -0.054 nan 8.280 nan 0.000 0.478 255 D N 1.350 121.516 120.400 -0.391 0.000 2.966 255 D HA 0.278 4.918 4.640 -0.000 0.000 0.222 255 D C -2.520 173.959 176.300 0.299 0.000 1.292 255 D CA -2.415 51.605 54.000 0.034 0.000 0.907 255 D CB 2.664 43.542 40.800 0.130 0.000 1.621 255 D HN -0.017 nan 8.370 nan 0.000 0.557 256 P HA -0.022 nan 4.420 nan 0.000 0.218 256 P C 1.225 178.620 177.300 0.159 0.000 1.148 256 P CA 0.965 64.222 63.100 0.261 0.000 0.822 256 P CB 0.265 32.047 31.700 0.136 0.000 0.784 257 L N -1.486 119.810 121.223 0.121 0.000 2.591 257 L HA 0.111 4.451 4.340 -0.000 0.000 0.228 257 L C 2.587 179.544 176.870 0.145 0.000 1.133 257 L CA 0.056 54.953 54.840 0.096 0.000 0.880 257 L CB -0.510 41.599 42.059 0.083 0.000 1.033 257 L HN -0.072 nan 8.230 nan 0.000 0.450 258 R N 1.165 121.777 120.500 0.187 0.000 2.082 258 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 258 R C 1.429 177.811 176.300 0.137 0.000 1.136 258 R CA 2.330 58.537 56.100 0.179 0.000 0.935 258 R CB -0.241 30.168 30.300 0.181 0.000 0.842 258 R HN 0.296 nan 8.270 nan 0.000 0.430 259 D N 0.507 120.980 120.400 0.121 0.000 2.116 259 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 259 D C 1.789 178.133 176.300 0.074 0.000 0.998 259 D CA 1.490 55.541 54.000 0.086 0.000 0.836 259 D CB -0.418 40.419 40.800 0.063 0.000 0.951 259 D HN 0.480 nan 8.370 nan 0.000 0.449 260 E N 0.278 120.512 120.200 0.056 0.000 2.065 260 E HA -0.191 4.159 4.350 -0.000 0.000 0.201 260 E C 2.177 178.815 176.600 0.063 0.000 1.016 260 E CA 1.660 58.077 56.400 0.028 0.000 0.818 260 E CB -0.389 29.297 29.700 -0.024 0.000 0.749 260 E HN 0.283 nan 8.360 nan 0.000 0.453 261 G N 0.284 109.133 108.800 0.082 0.000 2.422 261 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 261 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 261 G C 1.270 176.271 174.900 0.169 0.000 1.146 261 G CA 0.915 46.089 45.100 0.123 0.000 0.769 261 G HN 0.365 nan 8.290 nan 0.000 0.547 262 E N -0.016 120.264 120.200 0.132 0.000 2.106 262 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 262 E C 2.683 179.342 176.600 0.098 0.000 0.984 262 E CA 0.764 57.230 56.400 0.110 0.000 0.806 262 E CB -0.089 29.663 29.700 0.087 0.000 0.750 262 E HN 0.309 nan 8.360 nan 0.000 0.458 263 V N 1.150 121.124 119.914 0.101 0.000 2.407 263 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 263 V C 1.986 178.146 176.094 0.110 0.000 1.055 263 V CA 1.527 63.878 62.300 0.085 0.000 1.049 263 V CB -0.490 31.381 31.823 0.080 0.000 0.662 263 V HN 0.223 nan 8.190 nan 0.000 0.455 264 F N 2.096 122.045 119.950 -0.001 0.000 2.134 264 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 264 F C 2.176 177.979 175.800 0.004 0.000 1.097 264 F CA 1.561 59.556 58.000 -0.007 0.000 1.264 264 F CB -0.869 38.121 39.000 -0.017 0.000 1.001 264 F HN 0.146 nan 8.300 nan 0.000 0.479 265 G N -0.569 108.265 108.800 0.058 0.000 2.418 265 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 265 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 265 G C 1.495 176.343 174.900 -0.087 0.000 1.158 265 G CA 0.823 45.900 45.100 -0.038 0.000 0.771 265 G HN 0.456 nan 8.290 nan 0.000 0.545 266 Q N -0.451 119.326 119.800 -0.039 0.000 2.096 266 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 266 Q C 2.666 178.622 176.000 -0.074 0.000 0.982 266 Q CA 1.438 57.218 55.803 -0.038 0.000 0.850 266 Q CB -0.237 28.498 28.738 -0.005 0.000 0.901 266 Q HN 0.491 nan 8.270 nan 0.000 0.422 267 M N 0.062 119.598 119.600 -0.107 0.000 2.175 267 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 267 M C 2.068 178.247 176.300 -0.201 0.000 1.063 267 M CA 1.250 56.471 55.300 -0.130 0.000 1.119 267 M CB -0.213 32.320 32.600 -0.113 0.000 1.377 267 M HN 0.198 nan 8.290 nan 0.000 0.415 268 L N -0.440 120.586 121.223 -0.328 0.000 2.042 268 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 268 L C 2.805 179.579 176.870 -0.161 0.000 1.076 268 L CA 1.099 55.760 54.840 -0.298 0.000 0.749 268 L CB -0.685 41.165 42.059 -0.350 0.000 0.893 268 L HN 0.268 nan 8.230 nan 0.000 0.432 269 R N 0.170 120.595 120.500 -0.125 0.000 2.091 269 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 269 R C 2.303 178.565 176.300 -0.063 0.000 1.136 269 R CA 1.335 57.388 56.100 -0.078 0.000 0.959 269 R CB -0.689 29.578 30.300 -0.056 0.000 0.856 269 R HN 0.393 nan 8.270 nan 0.000 0.437 270 R N 0.140 120.603 120.500 -0.061 0.000 2.096 270 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 270 R C 1.868 178.142 176.300 -0.043 0.000 1.127 270 R CA 1.352 57.427 56.100 -0.042 0.000 0.968 270 R CB -0.268 30.012 30.300 -0.033 0.000 0.861 270 R HN 0.160 nan 8.270 nan 0.000 0.440 271 A N 0.049 122.833 122.820 -0.060 0.000 2.252 271 A HA 0.172 4.492 4.320 -0.000 0.000 0.207 271 A C 1.243 178.798 177.584 -0.049 0.000 1.194 271 A CA 0.782 52.788 52.037 -0.052 0.000 0.809 271 A CB -0.312 18.648 19.000 -0.067 0.000 0.814 271 A HN 0.485 nan 8.150 nan 0.000 0.482 272 G N -1.703 107.068 108.800 -0.049 0.000 2.143 272 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.248 272 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.248 272 G C 0.070 174.939 174.900 -0.053 0.000 0.991 272 G CA 0.197 45.272 45.100 -0.043 0.000 0.689 272 G HN 0.809 nan 8.290 nan 0.000 0.522 273 V N 1.139 121.010 119.914 -0.073 0.000 2.407 273 V HA 0.337 4.457 4.120 -0.000 0.000 0.278 273 V C 0.772 176.815 176.094 -0.085 0.000 1.037 273 V CA -0.843 61.407 62.300 -0.083 0.000 0.900 273 V CB 1.586 33.344 31.823 -0.107 0.000 0.983 273 V HN 0.398 nan 8.190 nan 0.000 0.459 274 E N 3.192 123.344 120.200 -0.081 0.000 2.414 274 E HA 0.483 4.833 4.350 -0.000 0.000 0.263 274 E C -0.055 176.493 176.600 -0.087 0.000 1.000 274 E CA 0.125 56.480 56.400 -0.074 0.000 0.914 274 E CB 1.081 30.739 29.700 -0.070 0.000 0.948 274 E HN 0.831 nan 8.360 nan 0.000 0.444 275 A N 2.411 125.197 122.820 -0.058 0.000 2.589 275 A HA 0.493 4.813 4.320 -0.000 0.000 0.296 275 A C -1.024 176.558 177.584 -0.003 0.000 1.062 275 A CA -0.719 51.295 52.037 -0.038 0.000 0.686 275 A CB 1.982 20.949 19.000 -0.055 0.000 1.282 275 A HN 0.405 nan 8.150 nan 0.000 0.404 276 S N 0.587 116.303 115.700 0.028 0.000 2.478 276 S HA 0.652 5.122 4.470 -0.000 0.000 0.312 276 S C -0.844 173.787 174.600 0.053 0.000 1.094 276 S CA -0.222 58.002 58.200 0.039 0.000 1.081 276 S CB 0.774 64.007 63.200 0.055 0.000 1.007 276 S HN 0.482 nan 8.310 nan 0.000 0.475 277 I N 3.330 123.928 120.570 0.047 0.000 2.354 277 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 277 I C -0.792 175.362 176.117 0.061 0.000 1.007 277 I CA -0.342 60.997 61.300 0.064 0.000 1.167 277 I CB 1.464 39.498 38.000 0.056 0.000 1.320 277 I HN 0.297 nan 8.210 nan 0.000 0.458 278 V N 6.447 126.416 119.914 0.092 0.000 2.378 278 V HA 0.485 4.605 4.120 -0.000 0.000 0.288 278 V C 0.103 176.272 176.094 0.125 0.000 1.016 278 V CA -0.822 61.522 62.300 0.075 0.000 0.840 278 V CB 1.548 33.421 31.823 0.083 0.000 0.994 278 V HN 0.623 nan 8.190 nan 0.000 0.431 279 R N 3.623 124.151 120.500 0.047 0.000 2.229 279 R HA 0.416 4.756 4.340 -0.000 0.000 0.328 279 R C -1.509 174.779 176.300 -0.020 0.000 1.009 279 R CA -0.539 55.604 56.100 0.071 0.000 0.864 279 R CB 0.642 30.955 30.300 0.022 0.000 1.085 279 R HN 0.637 nan 8.270 nan 0.000 0.453 280 Y N 3.898 124.192 120.300 -0.009 0.000 2.365 280 Y HA 0.253 4.803 4.550 -0.000 0.000 0.340 280 Y C 0.765 176.547 175.900 -0.196 0.000 1.016 280 Y CA -0.154 57.884 58.100 -0.103 0.000 1.196 280 Y CB 0.814 39.136 38.460 -0.231 0.000 1.167 280 Y HN 0.330 nan 8.280 nan 0.000 0.509 281 R N 0.909 121.361 120.500 -0.080 0.000 2.560 281 R HA 0.380 4.720 4.340 -0.000 0.000 0.270 281 R C 1.051 177.315 176.300 -0.061 0.000 1.074 281 R CA 0.376 56.410 56.100 -0.110 0.000 1.140 281 R CB 0.512 30.762 30.300 -0.083 0.000 1.073 281 R HN 0.994 nan 8.270 nan 0.000 0.527 282 G N -0.191 108.602 108.800 -0.012 0.000 2.189 282 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.267 282 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.267 282 G C 0.082 175.039 174.900 0.096 0.000 0.975 282 G CA 0.575 45.761 45.100 0.145 0.000 0.644 282 G HN 0.569 nan 8.290 nan 0.000 0.537 283 V N -2.213 117.672 119.914 -0.048 0.000 3.046 283 V HA 0.914 5.034 4.120 -0.000 0.000 0.316 283 V C 0.520 176.513 176.094 -0.168 0.000 1.104 283 V CA -1.524 60.694 62.300 -0.137 0.000 1.006 283 V CB 2.071 33.622 31.823 -0.452 0.000 1.058 283 V HN 0.376 nan 8.190 nan 0.000 0.440 284 L N 0.388 121.511 121.223 -0.168 0.000 2.335 284 L HA 0.591 4.930 4.340 -0.000 0.000 0.268 284 L C 0.203 177.108 176.870 0.057 0.000 1.016 284 L CA -1.060 53.735 54.840 -0.074 0.000 0.805 284 L CB 1.006 42.973 42.059 -0.154 0.000 1.311 284 L HN 0.897 nan 8.230 nan 0.000 0.456 285 H N 0.164 119.165 119.070 -0.114 0.000 3.038 285 H HA 0.196 4.752 4.556 -0.000 0.000 0.338 285 H C 0.997 176.109 175.328 -0.360 0.000 1.041 285 H CA 1.546 57.389 56.048 -0.341 0.000 1.394 285 H CB 0.576 30.215 29.762 -0.206 0.000 1.357 285 H HN 0.755 nan 8.280 nan 0.000 0.600 286 G N 3.775 111.773 108.800 -1.336 0.000 2.143 286 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.248 286 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.248 286 G C 0.876 175.821 174.900 0.076 0.000 0.991 286 G CA 0.646 45.477 45.100 -0.448 0.000 0.689 286 G HN 0.786 nan 8.290 nan 0.000 0.522 287 F N -0.433 119.536 119.950 0.033 0.000 2.365 287 F HA 0.270 4.797 4.527 -0.000 0.000 0.300 287 F C 2.089 178.034 175.800 0.242 0.000 1.090 287 F CA 0.908 59.083 58.000 0.291 0.000 1.408 287 F CB -0.410 38.750 39.000 0.268 0.000 1.060 287 F HN 0.234 nan 8.300 nan 0.000 0.534 288 I N 1.350 121.675 120.570 -0.408 0.000 2.454 288 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 288 I C 1.171 177.195 176.117 -0.156 0.000 1.156 288 I CA 1.483 62.539 61.300 -0.407 0.000 1.433 288 I CB -0.435 37.262 38.000 -0.504 0.000 1.082 288 I HN 0.248 nan 8.210 nan 0.000 0.432 289 N N -0.692 117.855 118.700 -0.254 0.000 2.515 289 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 289 N C 0.262 175.368 175.510 -0.673 0.000 1.109 289 N CA 0.567 53.343 53.050 -0.456 0.000 0.903 289 N CB 0.073 38.143 38.487 -0.695 0.000 0.969 289 N HN 0.338 nan 8.380 nan 0.000 0.450 290 Y N -0.259 120.002 120.300 -0.066 0.000 2.683 290 Y HA 0.115 4.665 4.550 -0.000 0.000 0.297 290 Y C 0.834 176.616 175.900 -0.197 0.000 1.147 290 Y CA -1.097 56.900 58.100 -0.172 0.000 1.274 290 Y CB -1.106 37.295 38.460 -0.099 0.000 1.143 290 Y HN 0.203 nan 8.280 nan 0.000 0.527 291 Y N -0.628 119.632 120.300 -0.065 0.000 2.241 291 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 291 Y C -1.187 174.680 175.900 -0.056 0.000 1.166 291 Y CA 0.375 58.443 58.100 -0.053 0.000 1.203 291 Y CB -2.021 36.378 38.460 -0.103 0.000 0.977 291 Y HN 0.046 nan 8.280 nan 0.000 0.529 292 P HA -0.166 nan 4.420 nan 0.000 0.218 292 P C 1.459 178.655 177.300 -0.173 0.000 1.148 292 P CA 2.437 65.325 63.100 -0.354 0.000 0.822 292 P CB -0.043 31.365 31.700 -0.488 0.000 0.784 293 V N -5.736 114.085 119.914 -0.156 0.000 3.477 293 V HA 0.345 4.465 4.120 -0.000 0.000 0.297 293 V C 0.186 176.230 176.094 -0.083 0.000 1.433 293 V CA -0.225 62.001 62.300 -0.124 0.000 1.052 293 V CB -0.107 31.613 31.823 -0.171 0.000 0.895 293 V HN -0.120 nan 8.190 nan 0.000 0.438 294 L N 1.183 122.393 121.223 -0.022 0.000 2.372 294 L HA 0.530 4.869 4.340 -0.000 0.000 0.273 294 L C 1.064 177.992 176.870 0.097 0.000 0.989 294 L CA -0.123 54.734 54.840 0.028 0.000 0.841 294 L CB 1.676 43.775 42.059 0.066 0.000 1.225 294 L HN 0.133 nan 8.230 nan 0.000 0.414 295 K N 3.411 123.859 120.400 0.081 0.000 2.063 295 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 295 K C 1.621 178.322 176.600 0.169 0.000 1.048 295 K CA 1.799 58.150 56.287 0.106 0.000 0.928 295 K CB 0.136 32.686 32.500 0.083 0.000 0.713 295 K HN 0.860 nan 8.250 nan 0.000 0.442 296 A N 1.017 123.960 122.820 0.205 0.000 1.917 296 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 296 A C 2.318 180.089 177.584 0.312 0.000 1.182 296 A CA 2.195 54.417 52.037 0.308 0.000 0.633 296 A CB -0.889 18.240 19.000 0.214 0.000 0.819 296 A HN 0.519 nan 8.150 nan 0.000 0.448 297 A N -0.563 122.458 122.820 0.335 0.000 1.930 297 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 297 A C 2.247 179.876 177.584 0.076 0.000 1.175 297 A CA 1.389 53.551 52.037 0.207 0.000 0.627 297 A CB -0.407 18.736 19.000 0.238 0.000 0.815 297 A HN 0.572 nan 8.150 nan 0.000 0.443 298 R N -0.327 120.245 120.500 0.120 0.000 2.075 298 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 298 R C 1.451 177.772 176.300 0.036 0.000 1.126 298 R CA 1.322 57.453 56.100 0.051 0.000 0.963 298 R CB -0.357 29.989 30.300 0.077 0.000 0.858 298 R HN 0.471 nan 8.270 nan 0.000 0.435 299 D N 0.738 121.207 120.400 0.116 0.000 2.144 299 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 299 D C 1.833 178.230 176.300 0.162 0.000 0.978 299 D CA 1.322 55.423 54.000 0.168 0.000 0.833 299 D CB -0.060 40.910 40.800 0.283 0.000 0.961 299 D HN 0.209 nan 8.370 nan 0.000 0.470 300 A N 0.956 123.807 122.820 0.052 0.000 1.902 300 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 300 A C 2.357 179.876 177.584 -0.108 0.000 1.181 300 A CA 0.825 52.805 52.037 -0.095 0.000 0.623 300 A CB -0.662 18.056 19.000 -0.470 0.000 0.818 300 A HN 0.181 nan 8.150 nan 0.000 0.443 301 I N -0.138 120.343 120.570 -0.149 0.000 2.315 301 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 301 I C 2.017 178.046 176.117 -0.146 0.000 1.117 301 I CA 1.069 62.253 61.300 -0.193 0.000 1.404 301 I CB -0.440 37.393 38.000 -0.279 0.000 1.071 301 I HN 0.269 nan 8.210 nan 0.000 0.419 302 N N 0.758 119.406 118.700 -0.087 0.000 2.205 302 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 302 N C 1.813 177.294 175.510 -0.047 0.000 1.015 302 N CA 1.157 54.170 53.050 -0.061 0.000 0.862 302 N CB -0.181 38.306 38.487 0.001 0.000 0.986 302 N HN 0.444 nan 8.380 nan 0.000 0.429 303 Q N -0.088 119.705 119.800 -0.011 0.000 2.079 303 Q HA -0.019 4.321 4.340 -0.000 0.000 0.200 303 Q C 2.033 177.988 176.000 -0.074 0.000 0.974 303 Q CA 0.845 56.648 55.803 -0.000 0.000 0.840 303 Q CB -0.024 28.747 28.738 0.056 0.000 0.898 303 Q HN 0.450 nan 8.270 nan 0.000 0.430 304 I N 0.668 121.176 120.570 -0.104 0.000 2.202 304 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 304 I C 2.473 178.502 176.117 -0.146 0.000 1.091 304 I CA 0.984 62.203 61.300 -0.134 0.000 1.368 304 I CB -0.432 37.489 38.000 -0.131 0.000 1.058 304 I HN 0.115 nan 8.210 nan 0.000 0.410 305 A N 0.823 123.546 122.820 -0.160 0.000 1.933 305 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 305 A C 2.552 179.981 177.584 -0.258 0.000 1.175 305 A CA 1.804 53.730 52.037 -0.185 0.000 0.628 305 A CB -0.845 18.039 19.000 -0.193 0.000 0.814 305 A HN 0.438 nan 8.150 nan 0.000 0.444 306 A N -0.052 122.602 122.820 -0.278 0.000 1.908 306 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 306 A C 2.148 179.523 177.584 -0.348 0.000 1.181 306 A CA 1.605 53.362 52.037 -0.467 0.000 0.627 306 A CB -0.660 18.277 19.000 -0.105 0.000 0.818 306 A HN 0.500 nan 8.150 nan 0.000 0.445 307 L N -1.196 119.916 121.223 -0.184 0.000 2.079 307 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 307 L C 2.316 179.220 176.870 0.055 0.000 1.081 307 L CA 0.798 55.546 54.840 -0.154 0.000 0.752 307 L CB -0.524 41.278 42.059 -0.429 0.000 0.896 307 L HN 0.300 nan 8.230 nan 0.000 0.433 308 L N -1.262 119.987 121.223 0.043 0.000 2.156 308 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 308 L C 2.252 179.106 176.870 -0.027 0.000 1.095 308 L CA 1.212 56.117 54.840 0.109 0.000 0.770 308 L CB -0.693 41.382 42.059 0.026 0.000 0.914 308 L HN -0.005 nan 8.230 nan 0.000 0.439 309 V N -1.812 117.973 119.914 -0.215 0.000 2.599 309 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 309 V C 0.973 177.025 176.094 -0.070 0.000 1.046 309 V CA 0.524 62.660 62.300 -0.273 0.000 1.065 309 V CB -0.329 31.121 31.823 -0.622 0.000 0.703 309 V HN 0.006 nan 8.190 nan 0.000 0.464 310 F N 0.631 120.608 119.950 0.045 0.000 2.375 310 F HA 0.631 5.158 4.527 -0.000 0.000 0.317 310 F C 0.323 176.162 175.800 0.066 0.000 1.124 310 F CA -1.750 56.275 58.000 0.042 0.000 1.050 310 F CB 0.399 39.414 39.000 0.025 0.000 1.314 310 F HN 0.140 nan 8.300 nan 0.000 0.511 311 D N 0.000 120.569 120.400 0.282 0.000 6.856 311 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 311 D CA 0.000 54.099 54.000 0.165 0.000 0.868 311 D CB 0.000 40.885 40.800 0.142 0.000 0.688 311 D HN 0.000 nan 8.370 nan 0.000 0.683