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 3ksa_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIQNMSLEDI MGERFGRYSK YIIQDRALPD IRDGLKPVQR RILYSMNKDS DATA SEQUENCE NTFDKSYRKS AKSVGNIMGN FHPHGDSSIY DAMVRMSQNW KNREILVEMH DATA SEQUENCE GNNGSMDGDP PAAMRYTEAR LSEIAGYLLQ DIEKKTVPFA WNFDDTEKEP DATA SEQUENCE TVLPAAFPNL LVNGSTGISA GYATDIPPHN LAEVIDAAVY MIDHPTAKID DATA SEQUENCE KLMEFLPGPD FPTGAIIQGR DEIKKAYETG KGRVVVRSKT EIEKXXXXXX DATA SEQUENCE QIVITEIPYE INKANLVKKI DDVRVNNKVA GIAXVRDESD RDGLRIAIEL DATA SEQUENCE KKDANTELVL NYLFKYTDLQ INYNFNMVAI DNFTPRQVGI VPILSSYIAH DATA SEQUENCE RREVILARSR FDKEKAEKRL HIVEGLIRVI SILDEVIALI RASENKADAK DATA SEQUENCE ENLKVSYDFT EEQAEAIVTL QLYRLTNTDV VVLQEEEAEL REKIAMLAAI DATA SEQUENCE IGDERTMYNL MKKELREVKK KFATPRLSSL E 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.002 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 4 I N 0.026 120.594 120.570 -0.002 0.000 2.731 4 I HA 0.727 4.897 4.170 0.000 0.000 0.289 4 I C -0.321 175.796 176.117 -0.001 0.000 1.399 4 I CA 0.031 61.330 61.300 -0.002 0.000 1.048 4 I CB 1.735 39.734 38.000 -0.002 0.000 1.345 4 I HN 1.148 nan 8.210 nan 0.000 0.425 5 Q N 4.696 124.496 119.800 -0.001 0.000 2.293 5 Q HA 0.626 4.966 4.340 0.000 0.000 0.261 5 Q C -1.155 174.846 176.000 0.001 0.000 0.960 5 Q CA -0.790 55.014 55.803 0.000 0.000 0.882 5 Q CB 1.599 30.337 28.738 0.001 0.000 1.275 5 Q HN 0.698 nan 8.270 nan 0.000 0.445 6 N N 2.177 120.878 118.700 0.001 0.000 2.425 6 N HA 0.628 5.368 4.740 0.000 0.000 0.268 6 N C -1.080 174.432 175.510 0.003 0.000 0.991 6 N CA -0.149 52.902 53.050 0.001 0.000 0.931 6 N CB 0.953 39.440 38.487 0.001 0.000 1.130 6 N HN 0.755 nan 8.380 nan 0.000 0.493 7 M N 0.586 120.188 119.600 0.003 0.000 2.572 7 M HA 0.292 4.772 4.480 0.000 0.000 0.299 7 M C 0.579 176.882 176.300 0.005 0.000 1.205 7 M CA -0.845 54.458 55.300 0.005 0.000 0.876 7 M CB 2.040 34.644 32.600 0.006 0.000 1.728 7 M HN 0.498 nan 8.290 nan 0.000 0.458 8 S N 1.451 117.154 115.700 0.006 0.000 2.625 8 S HA 0.328 4.799 4.470 0.000 0.000 0.262 8 S C 0.599 175.202 174.600 0.005 0.000 1.223 8 S CA -0.647 57.556 58.200 0.004 0.000 0.993 8 S CB 0.695 63.898 63.200 0.005 0.000 1.051 8 S HN 0.844 nan 8.310 nan 0.000 0.562 9 L N 0.131 121.355 121.223 0.002 0.000 2.316 9 L HA 0.211 4.551 4.340 0.000 0.000 0.207 9 L C 2.957 179.828 176.870 0.001 0.000 1.070 9 L CA 1.997 56.837 54.840 0.000 0.000 0.820 9 L CB -1.859 40.197 42.059 -0.004 0.000 0.992 9 L HN 1.038 nan 8.230 nan 0.000 0.466 10 E N 0.501 120.701 120.200 0.001 0.000 2.017 10 E HA -0.267 4.083 4.350 0.000 0.000 0.193 10 E C 1.799 178.406 176.600 0.012 0.000 0.997 10 E CA 2.014 58.415 56.400 0.001 0.000 0.804 10 E CB -1.712 27.988 29.700 0.001 0.000 0.757 10 E HN 0.679 nan 8.360 nan 0.000 0.448 11 D N 0.420 120.829 120.400 0.015 0.000 2.097 11 D HA -0.028 4.612 4.640 0.000 0.000 0.195 11 D C 2.159 178.476 176.300 0.029 0.000 0.989 11 D CA 1.551 55.564 54.000 0.022 0.000 0.827 11 D CB -0.469 40.342 40.800 0.018 0.000 0.966 11 D HN 0.468 nan 8.370 nan 0.000 0.456 12 I N -0.243 120.341 120.570 0.024 0.000 2.163 12 I HA -0.252 3.919 4.170 0.000 0.000 0.243 12 I C 2.893 179.036 176.117 0.043 0.000 1.085 12 I CA 1.264 62.581 61.300 0.028 0.000 1.347 12 I CB -0.232 37.779 38.000 0.019 0.000 1.044 12 I HN 0.247 nan 8.210 nan 0.000 0.408 13 M N 0.267 119.889 119.600 0.036 0.000 2.159 13 M HA -0.135 4.345 4.480 0.000 0.000 0.263 13 M C 2.349 178.704 176.300 0.090 0.000 1.063 13 M CA 1.826 57.154 55.300 0.047 0.000 1.110 13 M CB -1.391 31.211 32.600 0.005 0.000 1.374 13 M HN 0.365 nan 8.290 nan 0.000 0.411 14 G N 0.266 109.110 108.800 0.072 0.000 2.587 14 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 14 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 14 G C 1.463 176.441 174.900 0.130 0.000 1.240 14 G CA 2.229 47.388 45.100 0.098 0.000 0.794 14 G HN 0.527 nan 8.290 nan 0.000 0.580 15 E N 0.904 121.159 120.200 0.091 0.000 2.033 15 E HA -0.233 4.117 4.350 0.000 0.000 0.199 15 E C 2.508 179.171 176.600 0.105 0.000 1.011 15 E CA 1.937 58.387 56.400 0.083 0.000 0.815 15 E CB -0.653 29.079 29.700 0.054 0.000 0.755 15 E HN 0.291 nan 8.360 nan 0.000 0.451 16 R N -0.767 119.796 120.500 0.105 0.000 2.117 16 R HA -0.014 4.326 4.340 0.000 0.000 0.243 16 R C 2.190 178.594 176.300 0.173 0.000 1.143 16 R CA 1.361 57.526 56.100 0.109 0.000 0.968 16 R CB -1.324 29.026 30.300 0.084 0.000 0.863 16 R HN 0.616 nan 8.270 nan 0.000 0.444 17 F N 0.608 120.594 119.950 0.060 0.000 2.084 17 F HA -0.068 4.459 4.527 0.000 0.000 0.296 17 F C 2.397 178.280 175.800 0.139 0.000 1.111 17 F CA 1.618 59.676 58.000 0.097 0.000 1.224 17 F CB -0.552 38.492 39.000 0.074 0.000 0.991 17 F HN 0.167 nan 8.300 nan 0.000 0.471 18 G N 0.093 109.008 108.800 0.190 0.000 2.469 18 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 18 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 18 G C 1.745 176.666 174.900 0.035 0.000 1.150 18 G CA 0.989 46.147 45.100 0.097 0.000 0.763 18 G HN 0.269 nan 8.290 nan 0.000 0.561 19 R N -1.153 119.379 120.500 0.054 0.000 2.082 19 R HA -0.120 4.220 4.340 0.000 0.000 0.234 19 R C 2.341 178.677 176.300 0.061 0.000 1.136 19 R CA 1.696 57.825 56.100 0.049 0.000 0.935 19 R CB -0.667 29.662 30.300 0.047 0.000 0.842 19 R HN 0.473 nan 8.270 nan 0.000 0.430 20 Y N 1.685 121.929 120.300 -0.093 0.000 2.097 20 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 20 Y C 2.604 178.418 175.900 -0.144 0.000 1.152 20 Y CA 1.994 60.035 58.100 -0.098 0.000 1.136 20 Y CB -0.389 37.976 38.460 -0.158 0.000 0.975 20 Y HN 0.142 nan 8.280 nan 0.000 0.498 21 S N 0.106 115.657 115.700 -0.248 0.000 2.374 21 S HA -0.289 4.181 4.470 0.000 0.000 0.227 21 S C 2.091 176.598 174.600 -0.154 0.000 1.037 21 S CA 1.626 59.649 58.200 -0.296 0.000 1.024 21 S CB -0.649 62.360 63.200 -0.319 0.000 0.861 21 S HN 0.478 nan 8.310 nan 0.000 0.456 22 K N 0.371 120.727 120.400 -0.074 0.000 1.985 22 K HA -0.161 4.159 4.320 0.000 0.000 0.210 22 K C 2.129 178.716 176.600 -0.021 0.000 1.047 22 K CA 1.667 57.940 56.287 -0.022 0.000 0.932 22 K CB -0.494 32.017 32.500 0.018 0.000 0.716 22 K HN 0.530 nan 8.250 nan 0.000 0.439 23 Y N 1.071 121.284 120.300 -0.144 0.000 2.151 23 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 23 Y C 2.040 177.826 175.900 -0.190 0.000 1.166 23 Y CA 1.186 59.204 58.100 -0.138 0.000 1.163 23 Y CB 0.045 38.429 38.460 -0.126 0.000 0.974 23 Y HN 0.086 nan 8.280 nan 0.000 0.511 24 I N 0.452 120.842 120.570 -0.300 0.000 2.142 24 I HA -0.329 3.841 4.170 0.000 0.000 0.240 24 I C 2.383 178.344 176.117 -0.259 0.000 1.078 24 I CA 1.469 62.544 61.300 -0.374 0.000 1.343 24 I CB -1.252 36.483 38.000 -0.443 0.000 1.046 24 I HN 0.350 nan 8.210 nan 0.000 0.405 25 I N 0.209 120.669 120.570 -0.183 0.000 2.099 25 I HA -0.359 3.811 4.170 0.000 0.000 0.239 25 I C 2.635 178.658 176.117 -0.157 0.000 1.066 25 I CA 1.508 62.723 61.300 -0.141 0.000 1.324 25 I CB -0.478 37.453 38.000 -0.116 0.000 1.037 25 I HN 0.323 nan 8.210 nan 0.000 0.401 26 Q N 0.488 120.204 119.800 -0.141 0.000 1.941 26 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 26 Q C 1.840 177.736 176.000 -0.174 0.000 0.982 26 Q CA 1.784 57.520 55.803 -0.113 0.000 0.839 26 Q CB -0.200 28.517 28.738 -0.035 0.000 0.904 26 Q HN 0.377 nan 8.270 nan 0.000 0.427 27 D N -0.685 119.536 120.400 -0.297 0.000 2.269 27 D HA -0.020 4.621 4.640 0.000 0.000 0.208 27 D C 1.644 177.692 176.300 -0.421 0.000 0.963 27 D CA 0.753 54.499 54.000 -0.423 0.000 0.864 27 D CB 0.258 40.583 40.800 -0.791 0.000 0.936 27 D HN 0.064 nan 8.370 nan 0.000 0.505 28 R N -0.699 119.562 120.500 -0.398 0.000 2.049 28 R HA 0.341 4.681 4.340 0.000 0.000 0.202 28 R C 1.830 178.029 176.300 -0.169 0.000 1.306 28 R CA 0.722 56.657 56.100 -0.275 0.000 1.107 28 R CB 0.003 30.141 30.300 -0.269 0.000 0.996 28 R HN 0.059 nan 8.270 nan 0.000 0.469 29 A N 1.216 123.946 122.820 -0.149 0.000 1.887 29 A HA 0.219 4.539 4.320 0.000 0.000 0.212 29 A C 0.952 178.486 177.584 -0.084 0.000 1.198 29 A CA 0.318 52.299 52.037 -0.094 0.000 0.628 29 A CB -0.226 18.733 19.000 -0.067 0.000 0.847 29 A HN 0.115 nan 8.150 nan 0.000 0.449 30 L N 1.865 123.029 121.223 -0.098 0.000 2.305 30 L HA 0.301 4.641 4.340 0.000 0.000 0.281 30 L C -2.319 174.490 176.870 -0.100 0.000 1.085 30 L CA -2.038 52.748 54.840 -0.090 0.000 0.813 30 L CB 0.691 42.685 42.059 -0.108 0.000 1.157 30 L HN 0.159 nan 8.230 nan 0.000 0.436 31 P HA 0.015 nan 4.420 nan 0.000 0.275 31 P C -0.799 176.431 177.300 -0.117 0.000 1.228 31 P CA -0.328 62.713 63.100 -0.099 0.000 0.786 31 P CB 0.906 32.557 31.700 -0.083 0.000 0.927 32 D N 1.765 122.082 120.400 -0.138 0.000 2.389 32 D HA 0.044 4.685 4.640 0.000 0.000 0.247 32 D C 1.222 177.425 176.300 -0.162 0.000 1.128 32 D CA -0.196 53.705 54.000 -0.166 0.000 0.884 32 D CB 0.900 41.580 40.800 -0.201 0.000 1.194 32 D HN 0.312 nan 8.370 nan 0.000 0.441 33 I N 3.668 124.144 120.570 -0.157 0.000 2.916 33 I HA -0.193 3.977 4.170 0.000 0.000 0.267 33 I C 1.903 177.937 176.117 -0.139 0.000 1.263 33 I CA 0.732 61.955 61.300 -0.127 0.000 1.471 33 I CB 0.142 38.078 38.000 -0.107 0.000 1.089 33 I HN 0.328 nan 8.210 nan 0.000 0.468 34 R N 0.348 120.714 120.500 -0.224 0.000 2.105 34 R HA -0.037 4.303 4.340 0.000 0.000 0.214 34 R C 1.242 177.384 176.300 -0.265 0.000 1.091 34 R CA 1.384 57.285 56.100 -0.330 0.000 1.007 34 R CB -0.085 29.798 30.300 -0.695 0.000 0.912 34 R HN 0.411 nan 8.270 nan 0.000 0.450 35 D N -1.260 118.980 120.400 -0.267 0.000 2.469 35 D HA 0.080 4.720 4.640 0.000 0.000 0.213 35 D C 0.894 177.070 176.300 -0.207 0.000 1.135 35 D CA 0.352 54.221 54.000 -0.218 0.000 0.834 35 D CB 0.460 41.130 40.800 -0.217 0.000 1.009 35 D HN 0.209 nan 8.370 nan 0.000 0.507 36 G N 0.983 109.675 108.800 -0.179 0.000 2.283 36 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 36 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 36 G C -0.135 174.683 174.900 -0.136 0.000 1.029 36 G CA 0.685 45.695 45.100 -0.150 0.000 0.840 36 G HN 0.434 nan 8.290 nan 0.000 0.505 37 L N -1.014 120.123 121.223 -0.142 0.000 2.334 37 L HA 0.549 4.890 4.340 0.000 0.000 0.276 37 L C 0.499 177.300 176.870 -0.115 0.000 1.014 37 L CA -1.184 53.582 54.840 -0.124 0.000 0.815 37 L CB 1.706 43.688 42.059 -0.129 0.000 1.268 37 L HN 0.031 nan 8.230 nan 0.000 0.428 38 K N 2.635 122.974 120.400 -0.102 0.000 2.185 38 K HA 0.235 4.555 4.320 0.000 0.000 0.271 38 K C -1.755 174.785 176.600 -0.099 0.000 1.013 38 K CA -1.392 54.835 56.287 -0.100 0.000 0.943 38 K CB 0.606 33.051 32.500 -0.092 0.000 0.998 38 K HN 0.189 nan 8.250 nan 0.000 0.468 39 P HA -0.296 nan 4.420 nan 0.000 0.219 39 P C 1.132 178.388 177.300 -0.073 0.000 1.161 39 P CA 1.276 64.343 63.100 -0.055 0.000 0.909 39 P CB 0.014 31.703 31.700 -0.019 0.000 0.793 40 V N -0.863 118.976 119.914 -0.126 0.000 2.287 40 V HA -0.321 3.799 4.120 0.000 0.000 0.248 40 V C 2.500 178.485 176.094 -0.182 0.000 1.053 40 V CA 2.058 64.183 62.300 -0.291 0.000 1.027 40 V CB -1.704 29.946 31.823 -0.287 0.000 0.646 40 V HN 0.128 nan 8.190 nan 0.000 0.447 41 Q N -0.166 119.559 119.800 -0.126 0.000 2.029 41 Q HA -0.284 4.056 4.340 0.000 0.000 0.209 41 Q C 2.534 178.483 176.000 -0.086 0.000 0.999 41 Q CA 2.513 58.258 55.803 -0.097 0.000 0.857 41 Q CB -0.372 28.313 28.738 -0.089 0.000 0.926 41 Q HN 0.533 nan 8.270 nan 0.000 0.415 42 R N 0.348 120.791 120.500 -0.095 0.000 2.096 42 R HA -0.179 4.161 4.340 0.000 0.000 0.240 42 R C 2.247 178.497 176.300 -0.083 0.000 1.139 42 R CA 1.780 57.823 56.100 -0.095 0.000 0.952 42 R CB -0.026 30.201 30.300 -0.123 0.000 0.854 42 R HN 0.133 nan 8.270 nan 0.000 0.436 43 R N 0.037 120.484 120.500 -0.089 0.000 2.096 43 R HA -0.063 4.277 4.340 0.000 0.000 0.235 43 R C 2.324 178.591 176.300 -0.055 0.000 1.127 43 R CA 1.564 57.609 56.100 -0.092 0.000 0.968 43 R CB -0.231 30.078 30.300 0.017 0.000 0.861 43 R HN 0.308 nan 8.270 nan 0.000 0.440 44 I N 0.769 121.315 120.570 -0.040 0.000 2.099 44 I HA -0.336 3.834 4.170 0.000 0.000 0.239 44 I C 2.279 178.398 176.117 0.005 0.000 1.066 44 I CA 1.547 62.847 61.300 -0.001 0.000 1.324 44 I CB -0.635 37.356 38.000 -0.016 0.000 1.037 44 I HN 0.176 nan 8.210 nan 0.000 0.401 45 L N -0.161 121.059 121.223 -0.005 0.000 1.990 45 L HA -0.304 4.036 4.340 0.000 0.000 0.213 45 L C 2.767 179.650 176.870 0.023 0.000 1.072 45 L CA 2.024 56.872 54.840 0.012 0.000 0.755 45 L CB -0.856 41.206 42.059 0.004 0.000 0.889 45 L HN 0.211 nan 8.230 nan 0.000 0.432 46 Y N -0.227 119.994 120.300 -0.131 0.000 2.097 46 Y HA -0.370 4.180 4.550 0.000 0.000 0.282 46 Y C 3.012 178.831 175.900 -0.134 0.000 1.152 46 Y CA 2.027 60.031 58.100 -0.160 0.000 1.136 46 Y CB -0.266 38.019 38.460 -0.290 0.000 0.975 46 Y HN 0.245 nan 8.280 nan 0.000 0.498 47 S N 0.347 115.922 115.700 -0.209 0.000 2.353 47 S HA -0.303 4.167 4.470 0.000 0.000 0.222 47 S C 2.056 176.634 174.600 -0.036 0.000 1.035 47 S CA 2.053 60.202 58.200 -0.084 0.000 1.025 47 S CB -0.559 62.744 63.200 0.172 0.000 0.902 47 S HN 0.618 nan 8.310 nan 0.000 0.440 48 M N 1.184 120.786 119.600 0.003 0.000 2.073 48 M HA -0.170 4.310 4.480 0.000 0.000 0.258 48 M C 2.388 178.685 176.300 -0.006 0.000 1.070 48 M CA 2.300 57.616 55.300 0.027 0.000 1.103 48 M CB -0.989 31.641 32.600 0.050 0.000 1.321 48 M HN 0.554 nan 8.290 nan 0.000 0.405 49 N N 0.793 119.469 118.700 -0.039 0.000 2.120 49 N HA -0.215 4.525 4.740 0.000 0.000 0.188 49 N C 1.580 177.035 175.510 -0.092 0.000 1.024 49 N CA 1.826 54.851 53.050 -0.042 0.000 0.852 49 N CB -0.180 38.291 38.487 -0.027 0.000 1.003 49 N HN 0.294 nan 8.380 nan 0.000 0.424 50 K N -0.039 120.231 120.400 -0.217 0.000 2.063 50 K HA -0.162 4.158 4.320 0.000 0.000 0.208 50 K C 1.221 177.773 176.600 -0.081 0.000 1.048 50 K CA 1.946 58.104 56.287 -0.215 0.000 0.928 50 K CB -0.750 31.514 32.500 -0.394 0.000 0.713 50 K HN 0.379 nan 8.250 nan 0.000 0.442 51 D N 0.980 121.355 120.400 -0.042 0.000 2.355 51 D HA 0.044 4.684 4.640 0.000 0.000 0.253 51 D C 0.249 176.553 176.300 0.007 0.000 1.187 51 D CA 0.589 54.591 54.000 0.004 0.000 0.900 51 D CB -0.880 39.941 40.800 0.035 0.000 0.915 51 D HN 0.450 nan 8.370 nan 0.000 0.516 52 S N -0.084 115.614 115.700 -0.003 0.000 3.449 52 S HA -0.250 4.220 4.470 0.000 0.000 0.195 52 S C 0.241 174.852 174.600 0.017 0.000 0.539 52 S CA 0.468 58.674 58.200 0.009 0.000 1.393 52 S CB -1.400 61.805 63.200 0.008 0.000 1.019 52 S HN 0.588 nan 8.310 nan 0.000 0.333 53 N N 2.570 121.288 118.700 0.030 0.000 3.234 53 N HA 0.257 4.997 4.740 0.000 0.000 0.272 53 N C -0.151 175.393 175.510 0.056 0.000 1.254 53 N CA 0.190 53.264 53.050 0.040 0.000 1.087 53 N CB 0.722 39.245 38.487 0.060 0.000 1.356 53 N HN 0.838 nan 8.380 nan 0.000 0.511 54 T N -1.299 113.282 114.554 0.045 0.000 2.908 54 T HA 0.256 4.606 4.350 0.000 0.000 0.290 54 T C 1.559 176.305 174.700 0.077 0.000 1.034 54 T CA -0.854 61.322 62.100 0.127 0.000 1.010 54 T CB 0.644 69.629 68.868 0.196 0.000 1.068 54 T HN 0.158 nan 8.240 nan 0.000 0.481 55 F N 1.585 121.526 119.950 -0.016 0.000 2.167 55 F HA -0.225 4.302 4.527 0.000 0.000 0.301 55 F C 1.543 177.299 175.800 -0.073 0.000 1.066 55 F CA 1.867 59.843 58.000 -0.039 0.000 1.285 55 F CB -1.041 37.972 39.000 0.021 0.000 1.032 55 F HN 0.709 nan 8.300 nan 0.000 0.495 56 D N 0.274 119.845 120.400 -1.382 0.000 2.333 56 D HA 0.114 4.754 4.640 0.000 0.000 0.208 56 D C 1.055 177.032 176.300 -0.539 0.000 0.984 56 D CA 0.942 54.177 54.000 -1.274 0.000 0.873 56 D CB -0.289 39.785 40.800 -1.210 0.000 0.935 56 D HN 0.498 nan 8.370 nan 0.000 0.521 57 K N 0.943 121.121 120.400 -0.371 0.000 2.211 57 K HA 0.445 4.765 4.320 0.000 0.000 0.237 57 K C 0.161 176.612 176.600 -0.247 0.000 1.002 57 K CA -0.298 55.849 56.287 -0.234 0.000 0.885 57 K CB 0.901 33.316 32.500 -0.141 0.000 1.136 57 K HN 0.107 nan 8.250 nan 0.000 0.448 58 S N -0.464 115.130 115.700 -0.175 0.000 2.560 58 S HA 0.156 4.626 4.470 0.000 0.000 0.276 58 S C 0.147 174.657 174.600 -0.149 0.000 1.350 58 S CA -0.075 58.031 58.200 -0.158 0.000 1.024 58 S CB -0.377 62.789 63.200 -0.057 0.000 0.864 58 S HN 0.365 nan 8.310 nan 0.000 0.536 59 Y N 1.470 121.757 120.300 -0.022 0.000 2.258 59 Y HA 0.497 5.047 4.550 0.000 0.000 0.345 59 Y C 1.155 177.063 175.900 0.013 0.000 1.303 59 Y CA 0.460 58.563 58.100 0.006 0.000 1.537 59 Y CB 0.439 38.899 38.460 -0.001 0.000 1.383 59 Y HN 0.903 nan 8.280 nan 0.000 0.606 60 R N 0.793 121.436 120.500 0.239 0.000 2.522 60 R HA 0.409 4.749 4.340 0.000 0.000 0.283 60 R C -0.894 175.485 176.300 0.133 0.000 1.074 60 R CA -1.645 54.540 56.100 0.141 0.000 0.925 60 R CB 0.517 30.878 30.300 0.102 0.000 1.205 60 R HN 0.614 nan 8.270 nan 0.000 0.436 61 K N 2.000 122.458 120.400 0.097 0.000 2.296 61 K HA -0.115 4.205 4.320 0.000 0.000 0.247 61 K C 1.167 177.820 176.600 0.087 0.000 1.301 61 K CA 1.158 57.492 56.287 0.077 0.000 1.281 61 K CB -0.563 31.963 32.500 0.044 0.000 0.738 61 K HN 0.781 nan 8.250 nan 0.000 0.524 62 S N 2.450 118.222 115.700 0.121 0.000 2.406 62 S HA -0.382 4.088 4.470 0.000 0.000 0.242 62 S C 1.913 176.569 174.600 0.095 0.000 1.079 62 S CA 1.787 60.084 58.200 0.162 0.000 1.133 62 S CB -0.428 62.944 63.200 0.286 0.000 1.005 62 S HN 0.800 nan 8.310 nan 0.000 0.443 63 A N 1.172 123.997 122.820 0.007 0.000 1.940 63 A HA -0.183 4.137 4.320 0.000 0.000 0.219 63 A C 2.060 179.659 177.584 0.025 0.000 1.176 63 A CA 1.962 53.984 52.037 -0.026 0.000 0.631 63 A CB -0.558 18.394 19.000 -0.079 0.000 0.814 63 A HN 0.505 nan 8.150 nan 0.000 0.446 64 K N -0.237 120.186 120.400 0.037 0.000 2.032 64 K HA -0.139 4.182 4.320 0.000 0.000 0.209 64 K C 2.339 178.985 176.600 0.077 0.000 1.048 64 K CA 1.614 57.932 56.287 0.051 0.000 0.927 64 K CB -0.233 32.296 32.500 0.049 0.000 0.712 64 K HN 0.443 nan 8.250 nan 0.000 0.441 65 S N 0.440 116.197 115.700 0.095 0.000 2.365 65 S HA -0.156 4.314 4.470 0.000 0.000 0.225 65 S C 1.967 176.649 174.600 0.137 0.000 1.039 65 S CA 1.675 59.946 58.200 0.119 0.000 1.033 65 S CB -0.302 62.979 63.200 0.135 0.000 0.887 65 S HN 0.171 nan 8.310 nan 0.000 0.447 66 V N 1.562 121.557 119.914 0.135 0.000 2.343 66 V HA -0.126 3.994 4.120 0.000 0.000 0.247 66 V C 2.650 178.828 176.094 0.141 0.000 1.051 66 V CA 1.859 64.249 62.300 0.150 0.000 1.036 66 V CB -1.696 30.208 31.823 0.134 0.000 0.654 66 V HN 0.571 nan 8.190 nan 0.000 0.451 67 G N 0.204 109.066 108.800 0.104 0.000 2.440 67 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 67 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 67 G C 1.405 176.375 174.900 0.117 0.000 1.154 67 G CA 1.315 46.472 45.100 0.095 0.000 0.767 67 G HN 0.581 nan 8.290 nan 0.000 0.552 68 N N 0.320 119.093 118.700 0.122 0.000 2.106 68 N HA -0.013 4.727 4.740 0.000 0.000 0.188 68 N C 2.175 177.806 175.510 0.201 0.000 1.029 68 N CA 0.920 54.050 53.050 0.132 0.000 0.848 68 N CB -0.177 38.384 38.487 0.124 0.000 1.007 68 N HN 0.337 nan 8.380 nan 0.000 0.423 69 I N 0.452 121.182 120.570 0.266 0.000 2.118 69 I HA -0.346 3.824 4.170 0.000 0.000 0.241 69 I C 2.271 178.624 176.117 0.393 0.000 1.070 69 I CA 1.254 62.789 61.300 0.392 0.000 1.327 69 I CB -0.256 37.924 38.000 0.300 0.000 1.034 69 I HN 0.238 nan 8.210 nan 0.000 0.405 70 M N 0.281 120.065 119.600 0.305 0.000 2.082 70 M HA -0.202 4.278 4.480 0.000 0.000 0.258 70 M C 2.284 178.751 176.300 0.278 0.000 1.069 70 M CA 2.358 57.834 55.300 0.293 0.000 1.102 70 M CB -0.718 32.002 32.600 0.199 0.000 1.336 70 M HN 0.407 nan 8.290 nan 0.000 0.404 71 G N -0.285 108.634 108.800 0.197 0.000 2.404 71 G HA2 -0.202 3.759 3.960 0.000 0.000 0.215 71 G HA3 -0.202 3.759 3.960 0.000 0.000 0.215 71 G C 1.202 176.185 174.900 0.139 0.000 1.174 71 G CA 0.996 46.196 45.100 0.166 0.000 0.780 71 G HN 0.386 nan 8.290 nan 0.000 0.537 72 N N 0.263 118.917 118.700 -0.075 0.000 2.182 72 N HA 0.073 4.813 4.740 0.000 0.000 0.186 72 N C 1.795 176.912 175.510 -0.654 0.000 1.036 72 N CA 0.983 53.709 53.050 -0.539 0.000 0.850 72 N CB -0.442 37.420 38.487 -1.041 0.000 1.010 72 N HN 0.413 nan 8.380 nan 0.000 0.432 73 F N -1.120 118.959 119.950 0.215 0.000 2.500 73 F HA 0.238 4.765 4.527 0.000 0.000 0.285 73 F C 0.630 176.739 175.800 0.514 0.000 1.088 73 F CA -0.030 58.126 58.000 0.260 0.000 1.432 73 F CB -0.028 39.134 39.000 0.270 0.000 1.131 73 F HN 0.008 nan 8.300 nan 0.000 0.582 74 H N 1.947 121.379 119.070 0.604 0.000 2.786 74 H HA 0.358 4.914 4.556 0.000 0.000 0.284 74 H C -2.675 172.895 175.328 0.405 0.000 1.104 74 H CA -2.883 53.477 56.048 0.521 0.000 1.339 74 H CB 1.103 31.110 29.762 0.409 0.000 1.427 74 H HN -0.240 nan 8.280 nan 0.000 0.497 75 P HA 0.126 nan 4.420 nan 0.000 0.230 75 P C -0.744 176.070 177.300 -0.809 0.000 1.791 75 P CA 0.474 63.270 63.100 -0.508 0.000 1.020 75 P CB -0.095 31.131 31.700 -0.790 0.000 1.977 76 H N -1.027 117.997 119.070 -0.077 0.000 3.110 76 H HA 0.399 4.955 4.556 0.000 0.000 0.277 76 H C 0.510 175.888 175.328 0.084 0.000 1.571 76 H CA -1.117 54.928 56.048 -0.004 0.000 1.206 76 H CB 0.579 30.338 29.762 -0.005 0.000 1.852 76 H HN 0.095 nan 8.280 nan 0.000 0.629 77 G N 0.095 109.048 108.800 0.255 0.000 2.491 77 G HA2 0.025 3.985 3.960 0.000 0.000 0.238 77 G HA3 0.025 3.985 3.960 0.000 0.000 0.238 77 G C 0.244 175.261 174.900 0.195 0.000 1.277 77 G CA 0.237 45.442 45.100 0.175 0.000 0.851 77 G HN 0.618 nan 8.290 nan 0.000 0.573 78 D N 0.513 121.001 120.400 0.146 0.000 2.097 78 D HA -0.205 4.435 4.640 0.000 0.000 0.197 78 D C 2.533 178.936 176.300 0.172 0.000 0.984 78 D CA 1.690 55.779 54.000 0.148 0.000 0.826 78 D CB -0.433 40.422 40.800 0.091 0.000 0.973 78 D HN 0.461 nan 8.370 nan 0.000 0.460 79 S N 0.537 116.326 115.700 0.148 0.000 2.374 79 S HA -0.249 4.221 4.470 0.000 0.000 0.227 79 S C 2.029 176.732 174.600 0.172 0.000 1.037 79 S CA 1.643 59.946 58.200 0.172 0.000 1.024 79 S CB -0.938 62.340 63.200 0.131 0.000 0.861 79 S HN 0.278 nan 8.310 nan 0.000 0.456 80 S N 2.531 118.321 115.700 0.151 0.000 2.359 80 S HA -0.046 4.424 4.470 0.000 0.000 0.224 80 S C 1.865 176.530 174.600 0.108 0.000 1.035 80 S CA 1.653 59.929 58.200 0.126 0.000 1.018 80 S CB -0.735 62.553 63.200 0.146 0.000 0.876 80 S HN 0.565 nan 8.310 nan 0.000 0.448 81 I N 0.073 120.730 120.570 0.145 0.000 2.113 81 I HA -0.219 3.951 4.170 0.000 0.000 0.238 81 I C 2.433 178.621 176.117 0.118 0.000 1.070 81 I CA 1.847 63.207 61.300 0.101 0.000 1.332 81 I CB -0.471 37.625 38.000 0.161 0.000 1.044 81 I HN 0.264 nan 8.210 nan 0.000 0.402 82 Y N 1.898 122.228 120.300 0.051 0.000 2.224 82 Y HA -0.282 4.268 4.550 0.000 0.000 0.289 82 Y C 2.149 178.072 175.900 0.038 0.000 1.146 82 Y CA 1.637 59.766 58.100 0.048 0.000 1.182 82 Y CB -0.395 38.100 38.460 0.059 0.000 0.983 82 Y HN 0.199 nan 8.280 nan 0.000 0.524 83 D N 0.144 120.559 120.400 0.025 0.000 2.104 83 D HA -0.197 4.443 4.640 0.000 0.000 0.194 83 D C 2.299 178.519 176.300 -0.133 0.000 0.994 83 D CA 1.640 55.594 54.000 -0.077 0.000 0.830 83 D CB -0.550 40.275 40.800 0.041 0.000 0.959 83 D HN 0.479 nan 8.370 nan 0.000 0.452 84 A N 0.710 123.483 122.820 -0.078 0.000 1.902 84 A HA -0.157 4.163 4.320 0.000 0.000 0.217 84 A C 2.207 179.719 177.584 -0.120 0.000 1.181 84 A CA 1.686 53.670 52.037 -0.088 0.000 0.623 84 A CB -0.637 18.321 19.000 -0.071 0.000 0.818 84 A HN 0.282 nan 8.150 nan 0.000 0.443 85 M N -0.181 119.342 119.600 -0.129 0.000 2.080 85 M HA -0.142 4.338 4.480 0.000 0.000 0.260 85 M C 1.883 178.070 176.300 -0.189 0.000 1.068 85 M CA 2.175 57.401 55.300 -0.123 0.000 1.109 85 M CB -0.282 32.279 32.600 -0.065 0.000 1.342 85 M HN 0.175 nan 8.290 nan 0.000 0.405 86 V N 0.669 120.378 119.914 -0.342 0.000 2.332 86 V HA -0.299 3.821 4.120 0.000 0.000 0.248 86 V C 2.489 178.456 176.094 -0.212 0.000 1.055 86 V CA 2.364 64.473 62.300 -0.319 0.000 1.038 86 V CB -1.034 30.523 31.823 -0.443 0.000 0.651 86 V HN 0.574 nan 8.190 nan 0.000 0.450 87 R N -0.097 120.289 120.500 -0.189 0.000 2.091 87 R HA -0.172 4.168 4.340 0.000 0.000 0.238 87 R C 2.246 178.429 176.300 -0.196 0.000 1.136 87 R CA 1.873 57.861 56.100 -0.187 0.000 0.959 87 R CB -0.273 29.943 30.300 -0.139 0.000 0.856 87 R HN 0.444 nan 8.270 nan 0.000 0.437 88 M N 0.413 119.927 119.600 -0.144 0.000 2.539 88 M HA -0.083 4.397 4.480 0.000 0.000 0.261 88 M C 1.537 177.774 176.300 -0.105 0.000 1.069 88 M CA 1.483 56.718 55.300 -0.110 0.000 1.081 88 M CB 0.048 32.605 32.600 -0.072 0.000 1.412 88 M HN 0.212 nan 8.290 nan 0.000 0.482 89 S N -1.123 114.500 115.700 -0.129 0.000 2.597 89 S HA 0.133 4.603 4.470 0.000 0.000 0.224 89 S C 0.429 174.922 174.600 -0.178 0.000 0.955 89 S CA -0.491 57.650 58.200 -0.099 0.000 0.933 89 S CB -0.044 63.122 63.200 -0.055 0.000 0.788 89 S HN 0.457 nan 8.310 nan 0.000 0.488 90 Q N 2.651 122.245 119.800 -0.344 0.000 2.509 90 Q HA 0.318 4.658 4.340 0.000 0.000 0.236 90 Q C 0.782 176.407 176.000 -0.625 0.000 1.073 90 Q CA -0.530 54.824 55.803 -0.747 0.000 0.867 90 Q CB 0.803 28.805 28.738 -1.226 0.000 1.181 90 Q HN 0.556 nan 8.270 nan 0.000 0.526 91 N N 1.730 120.268 118.700 -0.270 0.000 2.137 91 N HA -0.225 4.515 4.740 0.000 0.000 0.190 91 N C 1.325 176.859 175.510 0.041 0.000 1.017 91 N CA 1.616 54.639 53.050 -0.045 0.000 0.859 91 N CB -0.263 38.284 38.487 0.099 0.000 1.002 91 N HN 0.749 nan 8.380 nan 0.000 0.428 92 W N 1.470 122.802 121.300 0.053 0.000 2.525 92 W HA 0.194 4.854 4.660 0.000 0.000 0.259 92 W C 1.670 178.269 176.519 0.132 0.000 1.253 92 W CA 0.079 57.470 57.345 0.076 0.000 1.262 92 W CB 0.012 29.495 29.460 0.038 0.000 1.122 92 W HN -0.088 nan 8.180 nan 0.000 0.607 93 K N 0.594 120.697 120.400 -0.495 0.000 2.108 93 K HA 0.054 4.374 4.320 0.000 0.000 0.204 93 K C 0.034 176.647 176.600 0.022 0.000 1.036 93 K CA 0.730 56.891 56.287 -0.210 0.000 0.965 93 K CB -0.365 31.866 32.500 -0.448 0.000 0.804 93 K HN 0.039 nan 8.250 nan 0.000 0.454 94 N N -0.135 118.504 118.700 -0.101 0.000 2.498 94 N HA 0.156 4.896 4.740 0.000 0.000 0.287 94 N C 0.726 176.218 175.510 -0.029 0.000 1.097 94 N CA -0.133 52.890 53.050 -0.046 0.000 0.973 94 N CB 1.396 39.841 38.487 -0.072 0.000 1.153 94 N HN 0.078 nan 8.380 nan 0.000 0.472 95 R N 1.183 121.663 120.500 -0.034 0.000 2.061 95 R HA 0.039 4.379 4.340 0.000 0.000 0.230 95 R C 0.524 176.807 176.300 -0.027 0.000 1.140 95 R CA 1.281 57.360 56.100 -0.035 0.000 0.940 95 R CB -0.940 29.323 30.300 -0.062 0.000 0.839 95 R HN 0.653 nan 8.270 nan 0.000 0.429 96 E N 0.063 120.246 120.200 -0.028 0.000 2.121 96 E HA 0.399 4.749 4.350 0.000 0.000 0.255 96 E C -0.951 175.632 176.600 -0.027 0.000 0.906 96 E CA -0.530 55.843 56.400 -0.045 0.000 0.745 96 E CB 0.474 30.111 29.700 -0.106 0.000 1.155 96 E HN 0.419 nan 8.360 nan 0.000 0.424 97 I N 4.571 125.125 120.570 -0.027 0.000 2.845 97 I HA -0.137 4.033 4.170 0.000 0.000 0.296 97 I C 0.775 176.888 176.117 -0.006 0.000 1.216 97 I CA 0.636 61.922 61.300 -0.023 0.000 1.438 97 I CB 0.642 38.635 38.000 -0.011 0.000 1.342 97 I HN 0.611 nan 8.210 nan 0.000 0.577 98 L N 7.154 128.376 121.223 -0.001 0.000 2.728 98 L HA 0.314 4.654 4.340 0.000 0.000 0.238 98 L C -0.428 176.461 176.870 0.032 0.000 1.143 98 L CA 0.053 54.904 54.840 0.018 0.000 0.937 98 L CB 0.015 42.084 42.059 0.018 0.000 1.225 98 L HN 0.292 nan 8.230 nan 0.000 0.507 99 V N 0.583 120.517 119.914 0.033 0.000 2.777 99 V HA 0.202 4.322 4.120 0.000 0.000 0.306 99 V C -0.765 175.383 176.094 0.091 0.000 1.112 99 V CA -0.741 61.597 62.300 0.064 0.000 0.917 99 V CB 2.676 34.520 31.823 0.036 0.000 1.018 99 V HN 0.241 nan 8.190 nan 0.000 0.426 100 E N 5.124 125.424 120.200 0.167 0.000 2.151 100 E HA 0.692 5.042 4.350 0.000 0.000 0.275 100 E C -0.802 175.952 176.600 0.257 0.000 0.936 100 E CA -0.655 55.879 56.400 0.223 0.000 0.777 100 E CB 2.538 32.421 29.700 0.304 0.000 1.108 100 E HN 0.575 nan 8.360 nan 0.000 0.401 101 M N 3.344 123.024 119.600 0.133 0.000 2.383 101 M HA 0.202 4.682 4.480 0.000 0.000 0.325 101 M C -1.231 175.044 176.300 -0.041 0.000 1.092 101 M CA -0.773 54.560 55.300 0.055 0.000 0.961 101 M CB 1.775 34.404 32.600 0.048 0.000 1.672 101 M HN 0.630 nan 8.290 nan 0.000 0.438 102 H N 3.648 122.530 119.070 -0.314 0.000 2.504 102 H HA 0.690 5.247 4.556 0.000 0.000 0.322 102 H C -0.271 174.967 175.328 -0.150 0.000 1.055 102 H CA 1.070 56.910 56.048 -0.345 0.000 1.231 102 H CB 0.960 30.265 29.762 -0.762 0.000 1.417 102 H HN 0.918 nan 8.280 nan 0.000 0.472 103 G N 4.235 112.780 108.800 -0.425 0.000 2.342 103 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 103 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 103 G C -1.012 173.827 174.900 -0.101 0.000 1.243 103 G CA -0.519 44.457 45.100 -0.206 0.000 1.083 103 G HN 0.733 nan 8.290 nan 0.000 0.500 104 N N 1.517 120.197 118.700 -0.033 0.000 2.437 104 N HA 0.360 5.100 4.740 0.000 0.000 0.243 104 N C 0.413 175.958 175.510 0.059 0.000 1.041 104 N CA -0.038 53.011 53.050 -0.001 0.000 0.940 104 N CB 0.254 38.727 38.487 -0.024 0.000 1.133 104 N HN 0.718 nan 8.380 nan 0.000 0.506 105 N N 3.253 122.003 118.700 0.084 0.000 2.538 105 N HA 0.278 5.018 4.740 0.000 0.000 0.291 105 N C 0.629 176.262 175.510 0.205 0.000 1.323 105 N CA -0.073 53.046 53.050 0.115 0.000 0.934 105 N CB -0.165 38.372 38.487 0.085 0.000 1.255 105 N HN 0.695 nan 8.380 nan 0.000 0.509 106 G N 0.090 108.985 108.800 0.158 0.000 2.642 106 G HA2 -0.004 3.956 3.960 0.000 0.000 0.231 106 G HA3 -0.004 3.956 3.960 0.000 0.000 0.231 106 G C -0.445 174.507 174.900 0.085 0.000 1.338 106 G CA 0.155 45.352 45.100 0.163 0.000 0.883 106 G HN 1.500 nan 8.290 nan 0.000 0.570 107 S N -3.055 112.540 115.700 -0.176 0.000 2.680 107 S HA 0.556 5.026 4.470 0.000 0.000 0.276 107 S C 1.122 174.996 174.600 -1.209 0.000 1.189 107 S CA 0.437 58.095 58.200 -0.902 0.000 0.909 107 S CB 0.277 63.191 63.200 -0.476 0.000 1.227 107 S HN 1.072 nan 8.310 nan 0.000 0.501 108 M N 0.929 119.827 119.600 -1.169 0.000 2.200 108 M HA 0.031 4.511 4.480 0.000 0.000 0.265 108 M C 0.784 176.849 176.300 -0.391 0.000 1.066 108 M CA 1.528 56.340 55.300 -0.812 0.000 1.127 108 M CB -0.904 31.356 32.600 -0.567 0.000 1.379 108 M HN 0.650 nan 8.290 nan 0.000 0.420 109 D N 0.282 120.498 120.400 -0.306 0.000 2.354 109 D HA -0.043 4.597 4.640 0.000 0.000 0.216 109 D C 1.476 177.692 176.300 -0.138 0.000 0.970 109 D CA 1.411 55.303 54.000 -0.179 0.000 0.905 109 D CB -0.205 40.510 40.800 -0.143 0.000 0.903 109 D HN 0.590 nan 8.370 nan 0.000 0.508 110 G N 0.702 109.405 108.800 -0.161 0.000 2.176 110 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 110 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 110 G C -0.251 174.629 174.900 -0.033 0.000 0.979 110 G CA 0.124 45.182 45.100 -0.069 0.000 0.641 110 G HN 0.427 nan 8.290 nan 0.000 0.530 111 D N 1.525 121.891 120.400 -0.057 0.000 2.601 111 D HA 0.398 5.038 4.640 0.000 0.000 0.229 111 D C -2.115 174.193 176.300 0.013 0.000 1.140 111 D CA -0.516 53.468 54.000 -0.027 0.000 0.862 111 D CB 0.027 40.800 40.800 -0.045 0.000 1.192 111 D HN 0.305 nan 8.370 nan 0.000 0.480 112 P HA 0.241 nan 4.420 nan 0.000 0.275 112 P C -2.485 174.857 177.300 0.070 0.000 1.227 112 P CA -1.268 61.865 63.100 0.056 0.000 0.781 112 P CB 0.003 31.735 31.700 0.052 0.000 0.906 113 P HA 0.087 nan 4.420 nan 0.000 0.267 113 P C -0.355 177.036 177.300 0.151 0.000 1.200 113 P CA 0.059 63.233 63.100 0.123 0.000 0.772 113 P CB 0.247 32.020 31.700 0.121 0.000 0.855 114 A N 2.763 125.672 122.820 0.149 0.000 2.462 114 A HA 0.462 4.782 4.320 0.000 0.000 0.243 114 A C 0.668 178.433 177.584 0.300 0.000 1.076 114 A CA -0.002 52.126 52.037 0.151 0.000 0.773 114 A CB -0.479 18.568 19.000 0.078 0.000 1.010 114 A HN 0.660 nan 8.150 nan 0.000 0.493 115 A N 2.554 125.581 122.820 0.344 0.000 2.586 115 A HA 0.256 4.576 4.320 0.000 0.000 0.231 115 A C 1.430 179.074 177.584 0.101 0.000 1.055 115 A CA 0.638 52.833 52.037 0.262 0.000 0.756 115 A CB -0.346 18.829 19.000 0.291 0.000 0.988 115 A HN 1.618 nan 8.150 nan 0.000 0.509 116 M N 2.688 122.080 119.600 -0.346 0.000 2.213 116 M HA -0.165 4.315 4.480 0.000 0.000 0.263 116 M C 1.908 178.034 176.300 -0.291 0.000 1.062 116 M CA 2.195 57.049 55.300 -0.743 0.000 1.105 116 M CB -0.330 31.455 32.600 -1.359 0.000 1.385 116 M HN 0.800 nan 8.290 nan 0.000 0.417 117 R N -0.038 120.296 120.500 -0.278 0.000 2.241 117 R HA -0.153 4.187 4.340 0.000 0.000 0.224 117 R C 1.006 177.151 176.300 -0.258 0.000 1.101 117 R CA 1.460 57.389 56.100 -0.285 0.000 0.995 117 R CB -1.424 28.647 30.300 -0.381 0.000 0.870 117 R HN 0.536 nan 8.270 nan 0.000 0.463 118 Y N 2.225 122.513 120.300 -0.020 0.000 2.347 118 Y HA 0.016 4.566 4.550 0.000 0.000 0.294 118 Y C 1.748 177.675 175.900 0.045 0.000 1.117 118 Y CA 1.131 59.242 58.100 0.018 0.000 1.184 118 Y CB -0.180 38.296 38.460 0.027 0.000 1.047 118 Y HN 0.163 nan 8.280 nan 0.000 0.546 119 T N -0.642 114.037 114.554 0.209 0.000 2.862 119 T HA 0.536 4.886 4.350 0.000 0.000 0.276 119 T C -0.436 174.354 174.700 0.150 0.000 0.974 119 T CA -0.924 61.292 62.100 0.194 0.000 0.966 119 T CB 1.792 70.810 68.868 0.249 0.000 1.072 119 T HN 0.158 nan 8.240 nan 0.000 0.538 120 E N -0.407 119.867 120.200 0.122 0.000 2.317 120 E HA 0.647 4.997 4.350 0.000 0.000 0.270 120 E C -1.245 175.418 176.600 0.105 0.000 0.885 120 E CA -1.520 54.940 56.400 0.099 0.000 0.760 120 E CB 2.348 32.069 29.700 0.034 0.000 1.227 120 E HN 0.924 nan 8.360 nan 0.000 0.434 121 A N 2.129 125.079 122.820 0.218 0.000 2.572 121 A HA 0.792 5.112 4.320 0.000 0.000 0.295 121 A C -0.955 176.838 177.584 0.348 0.000 1.072 121 A CA -0.885 51.322 52.037 0.284 0.000 0.691 121 A CB 1.718 20.836 19.000 0.197 0.000 1.291 121 A HN 0.754 nan 8.150 nan 0.000 0.404 122 R N 0.812 121.524 120.500 0.354 0.000 2.831 122 R HA 0.811 5.151 4.340 0.000 0.000 0.266 122 R C -1.546 174.854 176.300 0.166 0.000 1.051 122 R CA -0.894 55.325 56.100 0.198 0.000 0.943 122 R CB 0.811 31.154 30.300 0.071 0.000 1.228 122 R HN 0.513 nan 8.270 nan 0.000 0.467 123 L N 1.816 123.121 121.223 0.136 0.000 2.395 123 L HA 0.288 4.628 4.340 0.000 0.000 0.269 123 L C 0.800 177.770 176.870 0.167 0.000 1.133 123 L CA -0.583 54.335 54.840 0.130 0.000 0.812 123 L CB 1.601 43.728 42.059 0.112 0.000 1.125 123 L HN 0.933 nan 8.230 nan 0.000 0.452 124 S N 0.444 116.220 115.700 0.127 0.000 2.632 124 S HA 0.104 4.574 4.470 0.000 0.000 0.267 124 S C 0.776 175.407 174.600 0.052 0.000 1.193 124 S CA -0.422 57.853 58.200 0.125 0.000 1.003 124 S CB 1.149 64.389 63.200 0.067 0.000 1.073 124 S HN 0.727 nan 8.310 nan 0.000 0.553 125 E N -0.290 119.880 120.200 -0.051 0.000 2.033 125 E HA -0.013 4.337 4.350 0.000 0.000 0.189 125 E C 1.916 178.425 176.600 -0.152 0.000 0.979 125 E CA 0.596 56.784 56.400 -0.353 0.000 0.802 125 E CB -0.217 29.253 29.700 -0.384 0.000 0.763 125 E HN 0.689 nan 8.360 nan 0.000 0.449 126 I N 0.731 121.171 120.570 -0.218 0.000 2.423 126 I HA -0.255 3.916 4.170 0.000 0.000 0.254 126 I C 2.122 178.105 176.117 -0.223 0.000 1.151 126 I CA 1.070 61.892 61.300 -0.796 0.000 1.421 126 I CB -0.027 37.230 38.000 -1.238 0.000 1.079 126 I HN 0.182 nan 8.210 nan 0.000 0.431 127 A N 0.428 123.221 122.820 -0.045 0.000 1.940 127 A HA -0.155 4.165 4.320 0.000 0.000 0.219 127 A C 2.371 180.023 177.584 0.114 0.000 1.176 127 A CA 1.662 53.741 52.037 0.070 0.000 0.631 127 A CB -1.533 17.501 19.000 0.056 0.000 0.814 127 A HN 0.507 nan 8.150 nan 0.000 0.446 128 G N -1.522 107.352 108.800 0.122 0.000 2.440 128 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 128 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 128 G C 1.465 176.458 174.900 0.155 0.000 1.154 128 G CA 1.188 46.370 45.100 0.137 0.000 0.767 128 G HN 0.627 nan 8.290 nan 0.000 0.552 129 Y N 0.346 120.647 120.300 0.001 0.000 2.207 129 Y HA -0.060 4.490 4.550 0.000 0.000 0.287 129 Y C 2.832 178.785 175.900 0.088 0.000 1.156 129 Y CA 0.534 58.664 58.100 0.051 0.000 1.182 129 Y CB -0.154 38.311 38.460 0.009 0.000 0.979 129 Y HN 0.074 nan 8.280 nan 0.000 0.521 130 L N -0.463 120.902 121.223 0.237 0.000 2.042 130 L HA -0.271 4.070 4.340 0.000 0.000 0.210 130 L C 1.904 178.798 176.870 0.041 0.000 1.076 130 L CA 1.439 56.327 54.840 0.080 0.000 0.749 130 L CB -0.532 41.537 42.059 0.016 0.000 0.893 130 L HN 0.344 nan 8.230 nan 0.000 0.432 131 L N -0.487 120.766 121.223 0.051 0.000 2.492 131 L HA -0.013 4.327 4.340 0.000 0.000 0.223 131 L C 1.645 178.519 176.870 0.006 0.000 1.132 131 L CA -0.214 54.648 54.840 0.037 0.000 0.850 131 L CB -0.820 41.273 42.059 0.056 0.000 0.966 131 L HN 0.279 nan 8.230 nan 0.000 0.454 132 Q N 1.145 120.925 119.800 -0.032 0.000 2.269 132 Q HA -0.030 4.310 4.340 0.000 0.000 0.300 132 Q C 0.669 176.629 176.000 -0.068 0.000 1.070 132 Q CA 1.199 56.948 55.803 -0.090 0.000 0.957 132 Q CB -0.464 28.150 28.738 -0.207 0.000 1.131 132 Q HN 0.554 nan 8.270 nan 0.000 0.377 133 D N 0.298 120.661 120.400 -0.062 0.000 2.704 133 D HA -0.223 4.418 4.640 0.000 0.000 0.186 133 D C 1.105 177.364 176.300 -0.069 0.000 0.957 133 D CA 1.016 54.975 54.000 -0.069 0.000 1.011 133 D CB -1.387 39.366 40.800 -0.079 0.000 1.064 133 D HN 0.718 nan 8.370 nan 0.000 0.453 134 I N 2.199 122.756 120.570 -0.023 0.000 2.185 134 I HA -0.294 3.876 4.170 0.000 0.000 0.246 134 I C 2.348 178.480 176.117 0.025 0.000 1.088 134 I CA 2.504 63.826 61.300 0.035 0.000 1.347 134 I CB -0.041 38.029 38.000 0.116 0.000 1.041 134 I HN 0.158 nan 8.210 nan 0.000 0.415 135 E N 1.012 121.193 120.200 -0.032 0.000 2.511 135 E HA -0.070 4.280 4.350 0.000 0.000 0.196 135 E C 1.028 177.442 176.600 -0.310 0.000 1.066 135 E CA 1.038 57.382 56.400 -0.093 0.000 0.871 135 E CB -0.571 29.104 29.700 -0.041 0.000 0.863 135 E HN 0.521 nan 8.360 nan 0.000 0.520 136 K N 2.116 122.261 120.400 -0.424 0.000 3.147 136 K HA 0.214 4.534 4.320 0.000 0.000 0.214 136 K C 0.103 176.136 176.600 -0.945 0.000 1.221 136 K CA -0.386 55.285 56.287 -1.027 0.000 1.117 136 K CB -0.831 31.420 32.500 -0.416 0.000 1.278 136 K HN 0.151 nan 8.250 nan 0.000 0.479 137 K N 0.855 120.853 120.400 -0.670 0.000 3.540 137 K HA -0.180 4.140 4.320 0.000 0.000 0.274 137 K C 0.607 177.111 176.600 -0.159 0.000 0.890 137 K CA 1.079 57.185 56.287 -0.301 0.000 0.701 137 K CB -2.027 30.335 32.500 -0.229 0.000 1.523 137 K HN 0.801 nan 8.250 nan 0.000 0.450 138 T N -3.752 110.729 114.554 -0.121 0.000 3.040 138 T HA 0.278 4.628 4.350 0.000 0.000 0.250 138 T C 0.562 175.196 174.700 -0.110 0.000 1.058 138 T CA -0.213 61.817 62.100 -0.117 0.000 0.988 138 T CB 0.759 69.550 68.868 -0.127 0.000 0.993 138 T HN 0.102 nan 8.240 nan 0.000 0.519 139 V N 2.661 122.534 119.914 -0.069 0.000 3.048 139 V HA 0.461 4.581 4.120 0.000 0.000 0.303 139 V C -2.586 173.443 176.094 -0.108 0.000 1.214 139 V CA -2.190 60.037 62.300 -0.121 0.000 0.984 139 V CB 2.744 34.447 31.823 -0.200 0.000 1.054 139 V HN 0.126 nan 8.190 nan 0.000 0.430 140 P HA 0.239 nan 4.420 nan 0.000 0.267 140 P C -1.149 176.012 177.300 -0.232 0.000 1.209 140 P CA 0.267 63.313 63.100 -0.090 0.000 0.763 140 P CB 0.233 31.894 31.700 -0.065 0.000 0.816 141 F N 1.812 121.685 119.950 -0.128 0.000 2.483 141 F HA 0.637 5.164 4.527 0.000 0.000 0.329 141 F C 0.876 176.581 175.800 -0.159 0.000 1.064 141 F CA -0.242 57.655 58.000 -0.170 0.000 0.986 141 F CB 1.714 40.583 39.000 -0.217 0.000 1.218 141 F HN 0.379 nan 8.300 nan 0.000 0.484 142 A N 0.955 123.800 122.820 0.042 0.000 2.486 142 A HA 0.659 4.979 4.320 0.000 0.000 0.289 142 A C -1.857 175.726 177.584 -0.002 0.000 1.176 142 A CA -0.736 51.308 52.037 0.010 0.000 0.757 142 A CB 0.519 19.558 19.000 0.065 0.000 1.337 142 A HN 0.797 nan 8.150 nan 0.000 0.423 143 W N 0.897 122.248 121.300 0.084 0.000 2.237 143 W HA 0.382 5.042 4.660 0.000 0.000 0.335 143 W C 1.030 177.579 176.519 0.049 0.000 1.230 143 W CA 0.019 57.398 57.345 0.057 0.000 1.253 143 W CB 0.880 30.357 29.460 0.029 0.000 1.129 143 W HN 0.920 nan 8.180 nan 0.000 0.590 144 N N 0.481 119.386 118.700 0.341 0.000 2.347 144 N HA 0.104 4.845 4.740 0.000 0.000 0.253 144 N C 0.851 176.351 175.510 -0.017 0.000 1.274 144 N CA -0.559 52.533 53.050 0.069 0.000 0.941 144 N CB 0.343 38.708 38.487 -0.204 0.000 1.200 144 N HN 0.495 nan 8.380 nan 0.000 0.514 145 F N -2.696 117.344 119.950 0.150 0.000 2.287 145 F HA -0.020 4.507 4.527 -0.000 0.000 0.301 145 F C 1.780 177.594 175.800 0.024 0.000 1.069 145 F CA 1.329 59.376 58.000 0.078 0.000 1.372 145 F CB -1.386 37.639 39.000 0.041 0.000 1.056 145 F HN 0.603 nan 8.300 nan 0.000 0.523 146 D N -0.956 119.379 120.400 -0.108 0.000 2.367 146 D HA 0.133 4.773 4.640 0.000 0.000 0.207 146 D C 0.801 177.012 176.300 -0.148 0.000 1.034 146 D CA 0.657 54.661 54.000 0.007 0.000 0.861 146 D CB -0.525 40.280 40.800 0.008 0.000 0.943 146 D HN 0.246 nan 8.370 nan 0.000 0.515 147 D N -1.753 118.517 120.400 -0.217 0.000 3.099 147 D HA -0.175 4.465 4.640 0.000 0.000 0.213 147 D C 1.719 177.665 176.300 -0.591 0.000 1.121 147 D CA 1.687 55.324 54.000 -0.605 0.000 0.951 147 D CB -2.006 38.323 40.800 -0.785 0.000 1.102 147 D HN 0.635 nan 8.370 nan 0.000 0.423 148 T N -3.318 111.134 114.554 -0.169 0.000 3.035 148 T HA 0.123 4.473 4.350 0.000 0.000 0.259 148 T C 0.723 175.541 174.700 0.197 0.000 1.078 148 T CA 0.774 62.844 62.100 -0.049 0.000 1.132 148 T CB 1.140 69.959 68.868 -0.081 0.000 0.900 148 T HN 0.292 nan 8.240 nan 0.000 0.480 149 E N -0.362 120.034 120.200 0.327 0.000 2.412 149 E HA 0.473 4.823 4.350 0.000 0.000 0.279 149 E C -1.827 174.954 176.600 0.302 0.000 0.984 149 E CA -0.822 55.758 56.400 0.300 0.000 0.788 149 E CB 2.040 31.795 29.700 0.091 0.000 1.277 149 E HN 0.091 nan 8.360 nan 0.000 0.455 150 K N 1.262 121.725 120.400 0.104 0.000 2.123 150 K HA 0.336 4.656 4.320 0.000 0.000 0.259 150 K C -0.851 175.922 176.600 0.289 0.000 0.960 150 K CA -0.439 55.845 56.287 -0.006 0.000 0.872 150 K CB 1.640 33.896 32.500 -0.407 0.000 1.079 150 K HN 0.326 nan 8.250 nan 0.000 0.440 151 E N 3.287 123.699 120.200 0.353 0.000 2.272 151 E HA 0.359 4.709 4.350 0.000 0.000 0.269 151 E C -2.677 173.815 176.600 -0.181 0.000 0.877 151 E CA -2.596 53.875 56.400 0.118 0.000 0.755 151 E CB 1.867 31.675 29.700 0.180 0.000 1.192 151 E HN 0.207 nan 8.360 nan 0.000 0.422 152 P HA 0.044 nan 4.420 nan 0.000 0.271 152 P C 0.381 177.306 177.300 -0.625 0.000 1.216 152 P CA 0.042 62.368 63.100 -1.291 0.000 0.776 152 P CB 0.832 31.883 31.700 -1.082 0.000 0.881 153 T N -0.687 113.569 114.554 -0.498 0.000 3.065 153 T HA 0.245 4.595 4.350 0.000 0.000 0.252 153 T C 0.501 175.061 174.700 -0.234 0.000 1.099 153 T CA 0.120 62.069 62.100 -0.253 0.000 1.063 153 T CB -0.104 68.680 68.868 -0.139 0.000 0.948 153 T HN 0.286 nan 8.240 nan 0.000 0.506 154 V N 0.032 119.772 119.914 -0.290 0.000 3.264 154 V HA 0.501 4.621 4.120 0.000 0.000 0.294 154 V C -1.672 174.283 176.094 -0.231 0.000 1.429 154 V CA -1.414 60.743 62.300 -0.238 0.000 1.053 154 V CB 2.205 33.895 31.823 -0.221 0.000 1.128 154 V HN 0.352 nan 8.190 nan 0.000 0.452 155 L N 3.613 124.735 121.223 -0.169 0.000 2.387 155 L HA 0.482 4.822 4.340 0.000 0.000 0.266 155 L C -1.671 175.199 176.870 0.001 0.000 1.059 155 L CA -1.701 53.072 54.840 -0.111 0.000 0.801 155 L CB 1.478 43.482 42.059 -0.092 0.000 1.223 155 L HN 0.477 nan 8.230 nan 0.000 0.456 156 P HA -0.153 nan 4.420 nan 0.000 0.213 156 P C -0.175 177.174 177.300 0.082 0.000 1.170 156 P CA 1.459 64.565 63.100 0.010 0.000 0.898 156 P CB 0.148 31.825 31.700 -0.038 0.000 0.787 157 A N -2.274 120.574 122.820 0.046 0.000 2.773 157 A HA 0.045 4.365 4.320 0.000 0.000 0.277 157 A C 1.303 178.976 177.584 0.148 0.000 1.374 157 A CA 0.213 52.282 52.037 0.054 0.000 0.725 157 A CB -2.077 16.983 19.000 0.101 0.000 1.108 157 A HN 0.299 nan 8.150 nan 0.000 0.392 158 A N 0.895 123.825 122.820 0.183 0.000 2.019 158 A HA 0.366 4.686 4.320 0.000 0.000 0.219 158 A C 0.791 178.623 177.584 0.414 0.000 1.164 158 A CA 1.989 54.199 52.037 0.289 0.000 0.644 158 A CB -0.410 18.810 19.000 0.367 0.000 0.805 158 A HN 2.129 nan 8.150 nan 0.000 0.449 159 F N -4.248 115.782 119.950 0.133 0.000 2.603 159 F HA 0.714 5.242 4.527 0.000 0.000 0.317 159 F C -3.308 172.409 175.800 -0.139 0.000 1.066 159 F CA -3.819 54.185 58.000 0.008 0.000 0.941 159 F CB 0.696 39.640 39.000 -0.092 0.000 1.291 159 F HN -0.277 nan 8.300 nan 0.000 0.472 160 P HA 0.140 nan 4.420 nan 0.000 0.231 160 P C 0.221 177.225 177.300 -0.493 0.000 1.756 160 P CA 0.332 62.922 63.100 -0.850 0.000 0.990 160 P CB -0.120 31.052 31.700 -0.879 0.000 1.973 161 N N 1.521 119.815 118.700 -0.676 0.000 2.184 161 N HA -0.200 4.541 4.740 0.000 0.000 0.190 161 N C 1.401 176.773 175.510 -0.229 0.000 1.011 161 N CA 1.182 53.918 53.050 -0.524 0.000 0.867 161 N CB -0.642 37.468 38.487 -0.629 0.000 0.993 161 N HN 0.205 nan 8.380 nan 0.000 0.433 162 L N -0.023 121.071 121.223 -0.215 0.000 1.970 162 L HA -0.199 4.141 4.340 0.000 0.000 0.212 162 L C 2.039 178.877 176.870 -0.055 0.000 1.071 162 L CA 1.566 56.332 54.840 -0.124 0.000 0.751 162 L CB -0.488 41.501 42.059 -0.117 0.000 0.889 162 L HN 0.297 nan 8.230 nan 0.000 0.432 163 L N -1.254 119.935 121.223 -0.056 0.000 2.093 163 L HA -0.202 4.139 4.340 0.000 0.000 0.208 163 L C 2.454 179.426 176.870 0.170 0.000 1.085 163 L CA 0.696 55.590 54.840 0.090 0.000 0.755 163 L CB -0.448 41.543 42.059 -0.113 0.000 0.904 163 L HN 0.118 nan 8.230 nan 0.000 0.435 164 V N 0.022 119.965 119.914 0.048 0.000 2.220 164 V HA -0.292 3.828 4.120 0.000 0.000 0.246 164 V C 1.658 177.757 176.094 0.008 0.000 1.049 164 V CA 2.005 64.343 62.300 0.064 0.000 1.003 164 V CB -0.540 31.374 31.823 0.152 0.000 0.634 164 V HN 0.515 nan 8.190 nan 0.000 0.444 165 N N -0.101 118.600 118.700 0.001 0.000 2.322 165 N HA 0.207 4.947 4.740 0.000 0.000 0.194 165 N C 1.019 176.508 175.510 -0.035 0.000 1.126 165 N CA 0.845 53.880 53.050 -0.024 0.000 0.845 165 N CB 0.469 38.949 38.487 -0.011 0.000 0.976 165 N HN 0.566 nan 8.380 nan 0.000 0.475 166 G N 0.844 109.621 108.800 -0.039 0.000 2.581 166 G HA2 -0.244 3.716 3.960 0.000 0.000 0.289 166 G HA3 -0.244 3.716 3.960 0.000 0.000 0.289 166 G C -0.323 174.579 174.900 0.003 0.000 1.303 166 G CA 0.319 45.407 45.100 -0.020 0.000 0.931 166 G HN 0.504 nan 8.290 nan 0.000 0.555 167 S N -2.366 113.355 115.700 0.034 0.000 2.715 167 S HA 0.662 5.132 4.470 0.000 0.000 0.290 167 S C -0.597 174.028 174.600 0.041 0.000 1.008 167 S CA 1.029 59.244 58.200 0.025 0.000 0.850 167 S CB 0.829 64.022 63.200 -0.011 0.000 1.059 167 S HN 2.588 nan 8.310 nan 0.000 0.455 168 T N -0.213 114.357 114.554 0.027 0.000 2.932 168 T HA 0.768 5.118 4.350 0.000 0.000 0.318 168 T C 0.140 174.840 174.700 -0.000 0.000 1.265 168 T CA 0.088 62.200 62.100 0.020 0.000 1.036 168 T CB 1.209 70.096 68.868 0.031 0.000 1.209 168 T HN 2.072 nan 8.240 nan 0.000 0.484 169 G N 1.682 110.480 108.800 -0.003 0.000 2.767 169 G HA2 0.227 4.187 3.960 0.000 0.000 0.228 169 G HA3 0.227 4.187 3.960 0.000 0.000 0.228 169 G C -0.638 174.272 174.900 0.016 0.000 1.271 169 G CA -0.602 44.503 45.100 0.007 0.000 1.029 169 G HN 0.941 nan 8.290 nan 0.000 0.543 170 I N 2.157 122.735 120.570 0.012 0.000 2.497 170 I HA 0.539 4.709 4.170 0.000 0.000 0.284 170 I C 0.215 176.348 176.117 0.027 0.000 1.060 170 I CA -0.665 60.651 61.300 0.027 0.000 1.071 170 I CB 1.999 40.015 38.000 0.027 0.000 1.216 170 I HN 0.314 nan 8.210 nan 0.000 0.442 171 S N 4.451 120.181 115.700 0.050 0.000 2.811 171 S HA 0.840 5.310 4.470 0.000 0.000 0.311 171 S C -0.295 174.354 174.600 0.082 0.000 1.152 171 S CA -0.855 57.369 58.200 0.039 0.000 0.864 171 S CB 1.800 65.021 63.200 0.035 0.000 1.226 171 S HN 0.620 nan 8.310 nan 0.000 0.541 172 A N -0.123 122.740 122.820 0.073 0.000 2.444 172 A HA 0.579 4.899 4.320 0.000 0.000 0.273 172 A C 1.473 179.159 177.584 0.169 0.000 1.136 172 A CA 0.204 52.316 52.037 0.126 0.000 0.799 172 A CB -1.482 17.557 19.000 0.064 0.000 1.081 172 A HN 2.441 nan 8.150 nan 0.000 0.509 173 G N 1.416 110.282 108.800 0.110 0.000 2.347 173 G HA2 -0.296 3.664 3.960 0.000 0.000 0.247 173 G HA3 -0.296 3.664 3.960 0.000 0.000 0.247 173 G C 0.057 174.784 174.900 -0.287 0.000 1.037 173 G CA 1.014 46.077 45.100 -0.061 0.000 0.622 173 G HN 0.931 nan 8.290 nan 0.000 0.521 174 Y N 0.603 120.922 120.300 0.032 0.000 2.512 174 Y HA 0.720 5.270 4.550 0.000 0.000 0.348 174 Y C 0.371 176.278 175.900 0.011 0.000 0.990 174 Y CA -0.325 57.786 58.100 0.019 0.000 1.033 174 Y CB 2.289 40.754 38.460 0.009 0.000 1.259 174 Y HN 0.588 nan 8.280 nan 0.000 0.461 175 A N 0.952 123.869 122.820 0.162 0.000 2.479 175 A HA 0.866 5.186 4.320 0.000 0.000 0.296 175 A C -1.044 176.594 177.584 0.089 0.000 1.121 175 A CA -0.790 51.303 52.037 0.094 0.000 0.743 175 A CB 2.011 21.042 19.000 0.050 0.000 1.323 175 A HN 0.563 nan 8.150 nan 0.000 0.415 176 T N 0.106 114.692 114.554 0.053 0.000 2.912 176 T HA 0.598 4.948 4.350 0.000 0.000 0.299 176 T C -2.023 172.695 174.700 0.030 0.000 1.052 176 T CA -0.286 61.842 62.100 0.047 0.000 0.996 176 T CB 1.044 69.933 68.868 0.034 0.000 1.070 176 T HN 0.614 nan 8.240 nan 0.000 0.465 177 D N 2.709 123.128 120.400 0.031 0.000 2.788 177 D HA 0.533 5.173 4.640 0.000 0.000 0.247 177 D C -0.824 175.517 176.300 0.069 0.000 1.236 177 D CA -0.194 53.823 54.000 0.029 0.000 0.898 177 D CB 1.320 42.068 40.800 -0.088 0.000 1.401 177 D HN 0.425 nan 8.370 nan 0.000 0.549 178 I N 3.541 124.174 120.570 0.105 0.000 2.468 178 I HA 0.324 4.494 4.170 0.000 0.000 0.284 178 I C -2.424 173.693 176.117 0.001 0.000 1.038 178 I CA -2.219 59.121 61.300 0.067 0.000 1.083 178 I CB 2.073 40.114 38.000 0.068 0.000 1.223 178 I HN 0.045 nan 8.210 nan 0.000 0.443 179 P HA 0.260 nan 4.420 nan 0.000 0.271 179 P C -2.583 174.316 177.300 -0.668 0.000 1.218 179 P CA -1.529 61.243 63.100 -0.547 0.000 0.780 179 P CB -0.188 30.908 31.700 -1.008 0.000 0.901 180 P HA 0.174 nan 4.420 nan 0.000 0.270 180 P C -0.732 176.103 177.300 -0.774 0.000 1.223 180 P CA 0.436 63.220 63.100 -0.527 0.000 0.785 180 P CB 0.284 31.726 31.700 -0.430 0.000 0.923 181 H N -0.924 118.028 119.070 -0.196 0.000 2.928 181 H HA 0.323 4.879 4.556 0.000 0.000 0.371 181 H C 0.045 175.304 175.328 -0.115 0.000 1.186 181 H CA -0.832 55.120 56.048 -0.159 0.000 1.134 181 H CB 0.954 30.652 29.762 -0.106 0.000 1.824 181 H HN 0.240 nan 8.280 nan 0.000 0.554 182 N N 2.426 121.153 118.700 0.045 0.000 2.400 182 N HA -0.063 4.677 4.740 0.000 0.000 0.278 182 N C 1.094 176.612 175.510 0.014 0.000 1.247 182 N CA 0.226 53.280 53.050 0.007 0.000 0.970 182 N CB 0.202 38.690 38.487 0.002 0.000 1.312 182 N HN 0.693 nan 8.380 nan 0.000 0.488 183 L N 4.359 125.581 121.223 -0.001 0.000 2.082 183 L HA -0.375 3.965 4.340 0.000 0.000 0.223 183 L C 1.922 178.791 176.870 -0.002 0.000 1.086 183 L CA 2.405 57.240 54.840 -0.008 0.000 0.793 183 L CB -0.416 41.599 42.059 -0.074 0.000 0.896 183 L HN 0.637 nan 8.230 nan 0.000 0.441 184 A N -0.183 122.638 122.820 0.002 0.000 1.842 184 A HA -0.303 4.017 4.320 0.000 0.000 0.217 184 A C 1.987 179.591 177.584 0.034 0.000 1.206 184 A CA 2.160 54.208 52.037 0.018 0.000 0.630 184 A CB -0.972 18.039 19.000 0.018 0.000 0.839 184 A HN 0.681 nan 8.150 nan 0.000 0.447 185 E N -0.287 119.936 120.200 0.039 0.000 2.130 185 E HA -0.177 4.173 4.350 0.000 0.000 0.196 185 E C 1.975 178.594 176.600 0.031 0.000 0.998 185 E CA 1.446 57.882 56.400 0.060 0.000 0.806 185 E CB -0.581 29.148 29.700 0.049 0.000 0.738 185 E HN 0.410 nan 8.360 nan 0.000 0.459 186 V N 1.985 121.891 119.914 -0.014 0.000 2.261 186 V HA -0.263 3.857 4.120 0.000 0.000 0.246 186 V C 2.378 178.429 176.094 -0.072 0.000 1.047 186 V CA 1.729 63.982 62.300 -0.078 0.000 1.015 186 V CB -0.471 31.295 31.823 -0.095 0.000 0.642 186 V HN 0.259 nan 8.190 nan 0.000 0.446 187 I N 0.200 120.748 120.570 -0.036 0.000 2.264 187 I HA -0.261 3.909 4.170 0.000 0.000 0.248 187 I C 2.295 178.392 176.117 -0.032 0.000 1.111 187 I CA 1.540 62.828 61.300 -0.019 0.000 1.382 187 I CB -0.667 37.348 38.000 0.024 0.000 1.060 187 I HN 0.352 nan 8.210 nan 0.000 0.418 188 D N 1.401 121.793 120.400 -0.013 0.000 2.106 188 D HA -0.206 4.434 4.640 0.000 0.000 0.191 188 D C 2.290 178.380 176.300 -0.349 0.000 0.997 188 D CA 1.815 55.776 54.000 -0.066 0.000 0.834 188 D CB -0.301 40.638 40.800 0.232 0.000 0.956 188 D HN 0.377 nan 8.370 nan 0.000 0.448 189 A N 1.233 123.924 122.820 -0.214 0.000 1.865 189 A HA -0.134 4.186 4.320 0.000 0.000 0.217 189 A C 2.364 179.841 177.584 -0.177 0.000 1.191 189 A CA 2.880 54.770 52.037 -0.245 0.000 0.623 189 A CB -1.013 17.910 19.000 -0.129 0.000 0.826 189 A HN 0.259 nan 8.150 nan 0.000 0.444 190 A N -0.491 122.266 122.820 -0.104 0.000 1.859 190 A HA -0.114 4.206 4.320 0.000 0.000 0.217 190 A C 2.256 179.836 177.584 -0.005 0.000 1.198 190 A CA 2.364 54.391 52.037 -0.018 0.000 0.629 190 A CB -1.288 17.728 19.000 0.026 0.000 0.830 190 A HN 0.600 nan 8.150 nan 0.000 0.446 191 V N -1.487 118.404 119.914 -0.038 0.000 2.332 191 V HA -0.307 3.813 4.120 0.000 0.000 0.248 191 V C 2.374 178.428 176.094 -0.065 0.000 1.055 191 V CA 2.233 64.514 62.300 -0.032 0.000 1.038 191 V CB -1.242 30.561 31.823 -0.033 0.000 0.651 191 V HN 0.667 nan 8.190 nan 0.000 0.450 192 Y N 0.141 120.252 120.300 -0.315 0.000 2.128 192 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 192 Y C 2.590 178.438 175.900 -0.087 0.000 1.154 192 Y CA 1.985 59.900 58.100 -0.309 0.000 1.149 192 Y CB -0.254 37.781 38.460 -0.709 0.000 0.976 192 Y HN 0.101 nan 8.280 nan 0.000 0.505 193 M N -0.559 119.127 119.600 0.143 0.000 2.149 193 M HA -0.249 4.231 4.480 0.000 0.000 0.261 193 M C 2.116 178.428 176.300 0.019 0.000 1.064 193 M CA 1.825 57.196 55.300 0.117 0.000 1.102 193 M CB -0.482 32.163 32.600 0.075 0.000 1.369 193 M HN 0.358 nan 8.290 nan 0.000 0.408 194 I N 0.016 120.589 120.570 0.004 0.000 2.194 194 I HA -0.361 3.809 4.170 0.000 0.000 0.246 194 I C 1.922 177.954 176.117 -0.142 0.000 1.093 194 I CA 1.312 62.599 61.300 -0.021 0.000 1.355 194 I CB -0.618 37.414 38.000 0.053 0.000 1.046 194 I HN 0.294 nan 8.210 nan 0.000 0.413 195 D N -0.206 120.111 120.400 -0.138 0.000 2.107 195 D HA -0.084 4.556 4.640 0.000 0.000 0.204 195 D C 0.903 176.974 176.300 -0.382 0.000 0.978 195 D CA 1.341 55.184 54.000 -0.261 0.000 0.852 195 D CB -0.310 40.346 40.800 -0.240 0.000 1.008 195 D HN 0.412 nan 8.370 nan 0.000 0.458 196 H N 0.115 118.977 119.070 -0.345 0.000 2.726 196 H HA 0.240 4.796 4.556 0.000 0.000 0.244 196 H C -1.715 173.579 175.328 -0.057 0.000 1.669 196 H CA -1.721 54.204 56.048 -0.205 0.000 1.293 196 H CB 0.663 30.283 29.762 -0.235 0.000 1.640 196 H HN 0.062 nan 8.280 nan 0.000 0.553 197 P HA -0.154 nan 4.420 nan 0.000 0.216 197 P C 1.056 178.383 177.300 0.046 0.000 1.153 197 P CA 1.503 64.606 63.100 0.005 0.000 0.858 197 P CB 0.129 31.793 31.700 -0.059 0.000 0.789 198 T N -2.378 112.204 114.554 0.048 0.000 3.658 198 T HA 0.341 4.691 4.350 0.000 0.000 0.250 198 T C 0.732 175.485 174.700 0.088 0.000 1.060 198 T CA -0.182 61.950 62.100 0.054 0.000 0.962 198 T CB -1.171 67.721 68.868 0.040 0.000 1.075 198 T HN 0.066 nan 8.240 nan 0.000 0.610 199 A N 0.902 123.794 122.820 0.119 0.000 2.440 199 A HA 0.589 4.909 4.320 0.000 0.000 0.251 199 A C 0.748 178.372 177.584 0.067 0.000 1.089 199 A CA -0.605 51.518 52.037 0.143 0.000 0.779 199 A CB -0.088 19.035 19.000 0.204 0.000 1.022 199 A HN 0.764 nan 8.150 nan 0.000 0.492 200 K N 1.905 122.334 120.400 0.048 0.000 2.118 200 K HA 0.547 4.867 4.320 0.000 0.000 0.264 200 K C 0.912 177.512 176.600 -0.000 0.000 1.000 200 K CA -0.139 56.161 56.287 0.021 0.000 0.929 200 K CB 0.154 32.665 32.500 0.019 0.000 1.021 200 K HN 0.642 nan 8.250 nan 0.000 0.463 201 I N 0.793 121.367 120.570 0.006 0.000 2.208 201 I HA -0.273 3.897 4.170 0.000 0.000 0.245 201 I C 1.435 177.553 176.117 0.002 0.000 1.097 201 I CA 1.516 62.822 61.300 0.010 0.000 1.363 201 I CB -0.131 37.891 38.000 0.036 0.000 1.051 201 I HN 0.768 nan 8.210 nan 0.000 0.413 202 D N 1.476 121.872 120.400 -0.007 0.000 2.133 202 D HA -0.238 4.402 4.640 0.000 0.000 0.192 202 D C 2.351 178.620 176.300 -0.052 0.000 1.001 202 D CA 2.269 56.255 54.000 -0.022 0.000 0.844 202 D CB -0.356 40.431 40.800 -0.023 0.000 0.944 202 D HN 0.377 nan 8.370 nan 0.000 0.447 203 K N 0.970 121.325 120.400 -0.076 0.000 2.057 203 K HA -0.026 4.294 4.320 0.000 0.000 0.206 203 K C 2.410 178.923 176.600 -0.144 0.000 1.050 203 K CA 0.851 57.049 56.287 -0.149 0.000 0.935 203 K CB -1.190 31.187 32.500 -0.206 0.000 0.715 203 K HN 0.186 nan 8.250 nan 0.000 0.439 204 L N 0.167 121.331 121.223 -0.100 0.000 2.083 204 L HA -0.165 4.175 4.340 0.000 0.000 0.209 204 L C 2.922 179.814 176.870 0.037 0.000 1.083 204 L CA 1.057 55.878 54.840 -0.032 0.000 0.752 204 L CB -0.380 41.642 42.059 -0.062 0.000 0.899 204 L HN 0.376 nan 8.230 nan 0.000 0.433 205 M N -0.386 119.221 119.600 0.012 0.000 2.213 205 M HA -0.210 4.270 4.480 0.000 0.000 0.263 205 M C 2.641 178.925 176.300 -0.027 0.000 1.062 205 M CA 2.129 57.454 55.300 0.041 0.000 1.105 205 M CB -1.108 31.519 32.600 0.044 0.000 1.385 205 M HN 0.431 nan 8.290 nan 0.000 0.417 206 E N 0.408 120.535 120.200 -0.121 0.000 2.130 206 E HA -0.202 4.148 4.350 0.000 0.000 0.196 206 E C 1.592 177.962 176.600 -0.383 0.000 0.998 206 E CA 1.733 57.963 56.400 -0.284 0.000 0.806 206 E CB -1.091 28.350 29.700 -0.431 0.000 0.738 206 E HN 0.544 nan 8.360 nan 0.000 0.459 207 F N -0.015 119.866 119.950 -0.116 0.000 2.085 207 F HA 0.355 4.882 4.527 0.000 0.000 0.284 207 F C 2.045 177.807 175.800 -0.063 0.000 1.127 207 F CA 0.940 58.888 58.000 -0.086 0.000 1.164 207 F CB -0.493 38.446 39.000 -0.101 0.000 1.035 207 F HN 0.248 nan 8.300 nan 0.000 0.481 208 L N 1.599 122.896 121.223 0.124 0.000 2.356 208 L HA 0.420 4.760 4.340 0.000 0.000 0.282 208 L C -2.304 174.644 176.870 0.130 0.000 1.132 208 L CA -1.356 53.508 54.840 0.040 0.000 0.923 208 L CB -1.284 40.688 42.059 -0.145 0.000 1.278 208 L HN -0.060 nan 8.230 nan 0.000 0.436 209 P HA 0.382 nan 4.420 nan 0.000 0.254 209 P C 0.618 177.996 177.300 0.130 0.000 1.494 209 P CA 0.601 63.764 63.100 0.105 0.000 0.961 209 P CB 0.142 31.856 31.700 0.024 0.000 1.493 210 G N -0.028 108.952 108.800 0.300 0.000 2.497 210 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 210 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 210 G C -3.261 171.788 174.900 0.249 0.000 1.288 210 G CA -1.171 44.068 45.100 0.232 0.000 0.899 210 G HN -0.191 nan 8.290 nan 0.000 0.608 211 P HA 0.314 nan 4.420 nan 0.000 0.269 211 P C -0.670 176.336 177.300 -0.489 0.000 1.211 211 P CA 0.249 63.089 63.100 -0.435 0.000 0.781 211 P CB 0.574 31.741 31.700 -0.888 0.000 0.877 212 D N 1.268 121.303 120.400 -0.608 0.000 2.421 212 D HA 0.303 4.943 4.640 0.000 0.000 0.254 212 D C -1.155 174.838 176.300 -0.512 0.000 1.238 212 D CA -0.455 53.285 54.000 -0.433 0.000 0.919 212 D CB -0.083 40.603 40.800 -0.189 0.000 1.152 212 D HN -0.025 nan 8.370 nan 0.000 0.552 213 F N 3.344 123.126 119.950 -0.279 0.000 2.443 213 F HA 0.291 4.818 4.527 0.000 0.000 0.353 213 F C -1.050 174.657 175.800 -0.156 0.000 1.101 213 F CA -2.154 55.638 58.000 -0.347 0.000 1.226 213 F CB 0.861 39.678 39.000 -0.305 0.000 1.140 213 F HN 0.280 nan 8.300 nan 0.000 0.557 214 P HA -0.091 nan 4.420 nan 0.000 0.226 214 P C 1.104 178.499 177.300 0.159 0.000 1.153 214 P CA 1.196 64.357 63.100 0.101 0.000 0.777 214 P CB -0.114 31.656 31.700 0.116 0.000 0.794 215 T N -4.750 109.934 114.554 0.215 0.000 3.188 215 T HA 0.464 4.814 4.350 0.000 0.000 0.250 215 T C 1.191 175.974 174.700 0.138 0.000 1.077 215 T CA 0.159 62.373 62.100 0.190 0.000 0.967 215 T CB -0.790 68.203 68.868 0.208 0.000 1.006 215 T HN 0.257 nan 8.240 nan 0.000 0.552 216 G N 1.790 110.671 108.800 0.134 0.000 2.531 216 G HA2 0.199 4.159 3.960 0.000 0.000 0.274 216 G HA3 0.199 4.159 3.960 0.000 0.000 0.274 216 G C 0.230 175.208 174.900 0.131 0.000 1.159 216 G CA 0.566 45.729 45.100 0.105 0.000 0.969 216 G HN 2.046 nan 8.290 nan 0.000 0.554 217 A N -2.387 120.490 122.820 0.095 0.000 2.638 217 A HA 0.236 4.556 4.320 0.000 0.000 0.678 217 A C -0.140 177.494 177.584 0.083 0.000 0.294 217 A CA 0.764 52.853 52.037 0.088 0.000 0.107 217 A CB -1.302 17.752 19.000 0.089 0.000 3.927 217 A HN 2.107 nan 8.150 nan 0.000 0.544 218 I N -0.017 120.588 120.570 0.057 0.000 2.404 218 I HA 0.585 4.755 4.170 0.000 0.000 0.293 218 I C -0.096 176.047 176.117 0.044 0.000 0.992 218 I CA -0.387 60.934 61.300 0.036 0.000 1.149 218 I CB 1.607 39.609 38.000 0.003 0.000 1.315 218 I HN 0.510 nan 8.210 nan 0.000 0.446 219 I N 5.560 126.159 120.570 0.048 0.000 2.382 219 I HA 0.438 4.608 4.170 0.000 0.000 0.286 219 I C 0.083 176.211 176.117 0.018 0.000 1.002 219 I CA -0.246 61.091 61.300 0.062 0.000 1.135 219 I CB 1.704 39.746 38.000 0.071 0.000 1.288 219 I HN 0.709 nan 8.210 nan 0.000 0.448 220 Q N 4.098 123.903 119.800 0.008 0.000 2.325 220 Q HA 0.693 5.033 4.340 0.000 0.000 0.270 220 Q C 0.024 176.015 176.000 -0.015 0.000 1.020 220 Q CA -0.366 55.428 55.803 -0.014 0.000 0.785 220 Q CB 1.927 30.647 28.738 -0.030 0.000 1.259 220 Q HN 1.016 nan 8.270 nan 0.000 0.452 221 G N -0.150 108.630 108.800 -0.033 0.000 3.181 221 G HA2 0.448 4.408 3.960 0.000 0.000 0.230 221 G HA3 0.448 4.408 3.960 0.000 0.000 0.230 221 G C 0.722 175.570 174.900 -0.086 0.000 2.154 221 G CA 0.860 45.930 45.100 -0.050 0.000 1.020 221 G HN 1.385 nan 8.290 nan 0.000 0.494 222 R N -0.348 120.105 120.500 -0.078 0.000 2.133 222 R HA -0.106 4.234 4.340 0.000 0.000 0.245 222 R C 2.245 178.474 176.300 -0.117 0.000 1.137 222 R CA 3.402 59.445 56.100 -0.095 0.000 0.947 222 R CB -1.830 28.429 30.300 -0.068 0.000 0.865 222 R HN 1.334 nan 8.270 nan 0.000 0.437 223 D N -0.835 119.510 120.400 -0.092 0.000 2.087 223 D HA -0.102 4.538 4.640 0.000 0.000 0.192 223 D C 2.346 178.573 176.300 -0.122 0.000 0.993 223 D CA 2.985 56.932 54.000 -0.089 0.000 0.828 223 D CB -0.891 39.871 40.800 -0.062 0.000 0.968 223 D HN 0.797 nan 8.370 nan 0.000 0.448 224 E N -0.040 120.081 120.200 -0.132 0.000 2.204 224 E HA 0.026 4.376 4.350 0.000 0.000 0.195 224 E C 2.092 178.503 176.600 -0.316 0.000 0.990 224 E CA 0.955 57.251 56.400 -0.173 0.000 0.821 224 E CB -0.693 28.930 29.700 -0.128 0.000 0.750 224 E HN 0.752 nan 8.360 nan 0.000 0.477 225 I N 0.555 120.904 120.570 -0.368 0.000 2.226 225 I HA -0.220 3.950 4.170 0.000 0.000 0.245 225 I C 3.252 179.010 176.117 -0.598 0.000 1.100 225 I CA 1.933 62.862 61.300 -0.617 0.000 1.374 225 I CB -0.584 37.106 38.000 -0.515 0.000 1.057 225 I HN 0.467 nan 8.210 nan 0.000 0.413 226 K N 1.439 121.643 120.400 -0.326 0.000 2.009 226 K HA -0.247 4.073 4.320 0.000 0.000 0.210 226 K C 2.483 179.003 176.600 -0.133 0.000 1.049 226 K CA 2.362 58.547 56.287 -0.170 0.000 0.929 226 K CB -1.529 30.917 32.500 -0.090 0.000 0.714 226 K HN 0.446 nan 8.250 nan 0.000 0.440 227 K N 0.526 120.835 120.400 -0.152 0.000 2.044 227 K HA 0.100 4.420 4.320 0.000 0.000 0.210 227 K C 2.720 179.260 176.600 -0.100 0.000 1.049 227 K CA 2.245 58.470 56.287 -0.103 0.000 0.927 227 K CB -1.441 30.998 32.500 -0.102 0.000 0.713 227 K HN 0.899 nan 8.250 nan 0.000 0.443 228 A N -0.025 122.654 122.820 -0.235 0.000 1.858 228 A HA -0.059 4.261 4.320 0.000 0.000 0.216 228 A C 2.354 179.981 177.584 0.072 0.000 1.190 228 A CA 1.735 53.649 52.037 -0.204 0.000 0.617 228 A CB -0.664 17.856 19.000 -0.800 0.000 0.827 228 A HN 0.623 nan 8.150 nan 0.000 0.443 229 Y N -0.046 120.201 120.300 -0.088 0.000 2.256 229 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 229 Y C 3.056 178.949 175.900 -0.012 0.000 1.155 229 Y CA 1.218 59.305 58.100 -0.022 0.000 1.203 229 Y CB -1.209 37.228 38.460 -0.039 0.000 0.980 229 Y HN 0.595 nan 8.280 nan 0.000 0.530 230 E N 0.041 120.321 120.200 0.133 0.000 2.014 230 E HA -0.144 4.206 4.350 0.000 0.000 0.190 230 E C 2.215 178.854 176.600 0.064 0.000 0.980 230 E CA 2.044 58.488 56.400 0.073 0.000 0.807 230 E CB -1.354 28.369 29.700 0.040 0.000 0.770 230 E HN 0.504 nan 8.360 nan 0.000 0.451 231 T N -4.319 110.267 114.554 0.054 0.000 2.851 231 T HA 0.342 4.693 4.350 0.000 0.000 0.262 231 T C 1.998 176.746 174.700 0.079 0.000 1.043 231 T CA 2.055 64.187 62.100 0.053 0.000 1.140 231 T CB 0.190 69.079 68.868 0.036 0.000 0.872 231 T HN 1.559 nan 8.240 nan 0.000 0.446 232 G N 0.687 109.553 108.800 0.109 0.000 2.284 232 G HA2 -0.126 3.834 3.960 0.000 0.000 0.201 232 G HA3 -0.126 3.834 3.960 0.000 0.000 0.201 232 G C -0.030 174.977 174.900 0.179 0.000 0.998 232 G CA -0.089 45.103 45.100 0.153 0.000 0.651 232 G HN 0.713 nan 8.290 nan 0.000 0.489 233 K N 0.307 120.782 120.400 0.125 0.000 2.259 233 K HA 0.655 4.975 4.320 0.000 0.000 0.252 233 K C -0.054 176.583 176.600 0.062 0.000 0.936 233 K CA -0.010 56.352 56.287 0.125 0.000 0.810 233 K CB 2.082 34.631 32.500 0.083 0.000 1.143 233 K HN 0.659 nan 8.250 nan 0.000 0.427 234 G N -0.165 108.686 108.800 0.084 0.000 2.579 234 G HA2 0.576 4.537 3.960 0.000 0.000 0.292 234 G HA3 0.576 4.537 3.960 0.000 0.000 0.292 234 G C -1.824 173.116 174.900 0.067 0.000 1.484 234 G CA -0.819 44.255 45.100 -0.044 0.000 0.813 234 G HN 0.596 nan 8.290 nan 0.000 0.515 235 R N -0.479 120.035 120.500 0.023 0.000 2.494 235 R HA 0.931 5.271 4.340 0.000 0.000 0.305 235 R C -1.094 175.252 176.300 0.077 0.000 0.959 235 R CA -0.608 55.550 56.100 0.098 0.000 0.864 235 R CB 1.850 32.185 30.300 0.059 0.000 1.159 235 R HN 1.141 nan 8.270 nan 0.000 0.446 236 V N 1.724 121.753 119.914 0.193 0.000 3.001 236 V HA 0.711 4.831 4.120 0.000 0.000 0.314 236 V C -0.435 175.753 176.094 0.158 0.000 1.099 236 V CA -0.807 61.595 62.300 0.170 0.000 0.989 236 V CB 2.536 34.551 31.823 0.321 0.000 1.040 236 V HN 0.709 nan 8.190 nan 0.000 0.434 237 V N 3.299 123.267 119.914 0.091 0.000 2.483 237 V HA 0.597 4.717 4.120 0.000 0.000 0.295 237 V C -0.474 175.650 176.094 0.051 0.000 1.035 237 V CA -0.576 61.754 62.300 0.049 0.000 0.896 237 V CB 1.748 33.564 31.823 -0.013 0.000 0.986 237 V HN 0.535 nan 8.190 nan 0.000 0.447 238 V N 4.245 124.174 119.914 0.025 0.000 2.483 238 V HA 0.839 4.959 4.120 0.000 0.000 0.297 238 V C 0.267 176.310 176.094 -0.084 0.000 1.027 238 V CA -0.482 61.827 62.300 0.015 0.000 0.855 238 V CB 1.777 33.619 31.823 0.031 0.000 0.995 238 V HN 1.040 nan 8.190 nan 0.000 0.424 239 R N 2.474 122.904 120.500 -0.117 0.000 2.534 239 R HA 0.770 5.110 4.340 0.000 0.000 0.301 239 R C 0.273 176.527 176.300 -0.076 0.000 0.961 239 R CA -0.126 55.831 56.100 -0.237 0.000 0.871 239 R CB 1.230 31.236 30.300 -0.489 0.000 1.170 239 R HN 0.983 nan 8.270 nan 0.000 0.446 240 S N 0.885 116.594 115.700 0.014 0.000 2.560 240 S HA 0.095 4.565 4.470 0.000 0.000 0.276 240 S C 0.255 174.935 174.600 0.133 0.000 1.350 240 S CA -0.231 58.029 58.200 0.099 0.000 1.024 240 S CB 0.532 63.822 63.200 0.150 0.000 0.864 240 S HN 0.765 nan 8.310 nan 0.000 0.536 241 K N 0.602 121.064 120.400 0.104 0.000 2.240 241 K HA 0.529 4.849 4.320 0.000 0.000 0.271 241 K C -0.201 176.457 176.600 0.096 0.000 1.018 241 K CA -0.187 56.157 56.287 0.095 0.000 0.874 241 K CB 0.484 33.023 32.500 0.064 0.000 1.098 241 K HN 0.864 nan 8.250 nan 0.000 0.458 242 T N 1.514 116.133 114.554 0.108 0.000 2.885 242 T HA 0.621 4.971 4.350 0.000 0.000 0.285 242 T C -0.555 174.176 174.700 0.051 0.000 1.019 242 T CA -0.581 61.567 62.100 0.080 0.000 1.010 242 T CB 1.335 70.257 68.868 0.091 0.000 1.022 242 T HN 0.684 nan 8.240 nan 0.000 0.466 243 E N -0.372 119.846 120.200 0.030 0.000 2.340 243 E HA 0.820 5.170 4.350 0.000 0.000 0.273 243 E C -0.716 175.889 176.600 0.009 0.000 0.891 243 E CA -0.348 56.064 56.400 0.021 0.000 0.757 243 E CB 1.077 30.788 29.700 0.019 0.000 1.231 243 E HN 1.861 nan 8.360 nan 0.000 0.439 244 I N 0.129 120.703 120.570 0.007 0.000 2.378 244 I HA 0.938 5.108 4.170 0.000 0.000 0.291 244 I C 0.187 176.304 176.117 0.001 0.000 0.992 244 I CA -0.296 61.004 61.300 0.000 0.000 1.154 244 I CB 0.448 38.446 38.000 -0.002 0.000 1.315 244 I HN 1.131 nan 8.210 nan 0.000 0.448 245 E N 3.873 124.072 120.200 -0.002 0.000 2.195 245 E HA 0.916 5.266 4.350 0.000 0.000 0.271 245 E C -0.178 176.420 176.600 -0.003 0.000 0.923 245 E CA -0.200 56.200 56.400 -0.001 0.000 0.790 245 E CB 1.328 31.027 29.700 -0.002 0.000 1.155 245 E HN 1.856 nan 8.360 nan 0.000 0.402 254 I N 3.722 124.281 120.570 -0.019 0.000 2.354 254 I HA 0.539 4.709 4.170 0.000 0.000 0.292 254 I C -0.405 175.703 176.117 -0.014 0.000 0.989 254 I CA -1.222 60.065 61.300 -0.022 0.000 1.188 254 I CB 1.546 39.522 38.000 -0.040 0.000 1.342 254 I HN 0.339 nan 8.210 nan 0.000 0.457 255 V N 6.982 126.893 119.914 -0.005 0.000 2.459 255 V HA 0.488 4.608 4.120 0.000 0.000 0.295 255 V C 0.092 176.192 176.094 0.010 0.000 1.029 255 V CA -0.540 61.761 62.300 0.001 0.000 0.874 255 V CB 2.091 33.916 31.823 0.004 0.000 0.985 255 V HN 0.485 nan 8.190 nan 0.000 0.438 256 I N 4.246 124.822 120.570 0.010 0.000 2.406 256 I HA 0.445 4.615 4.170 0.000 0.000 0.290 256 I C 0.675 176.804 176.117 0.019 0.000 0.999 256 I CA -0.210 61.103 61.300 0.022 0.000 1.124 256 I CB 1.962 39.974 38.000 0.020 0.000 1.289 256 I HN 0.791 nan 8.210 nan 0.000 0.441 257 T N -0.235 114.336 114.554 0.028 0.000 3.144 257 T HA 0.419 4.769 4.350 0.000 0.000 0.290 257 T C 0.056 174.775 174.700 0.031 0.000 0.966 257 T CA 0.177 62.291 62.100 0.024 0.000 0.907 257 T CB 0.258 69.140 68.868 0.024 0.000 1.152 257 T HN 0.761 nan 8.240 nan 0.000 0.532 258 E N 0.926 121.149 120.200 0.039 0.000 2.363 258 E HA 0.695 5.045 4.350 0.000 0.000 0.281 258 E C -1.040 175.587 176.600 0.045 0.000 0.953 258 E CA -0.881 55.546 56.400 0.045 0.000 0.778 258 E CB 1.062 30.794 29.700 0.054 0.000 1.220 258 E HN 0.892 nan 8.360 nan 0.000 0.431 259 I N -2.218 118.374 120.570 0.037 0.000 3.042 259 I HA 0.877 5.047 4.170 0.000 0.000 0.310 259 I C -2.701 173.420 176.117 0.006 0.000 1.117 259 I CA -3.217 58.097 61.300 0.025 0.000 1.003 259 I CB 2.638 40.643 38.000 0.010 0.000 1.228 259 I HN 0.215 nan 8.210 nan 0.000 0.443 260 P HA 0.026 nan 4.420 nan 0.000 0.266 260 P C -0.894 176.340 177.300 -0.110 0.000 1.215 260 P CA 0.331 63.381 63.100 -0.083 0.000 0.763 260 P CB -0.085 31.576 31.700 -0.066 0.000 0.806 261 Y N 4.287 124.341 120.300 -0.410 0.000 3.167 261 Y HA -0.301 4.249 4.550 0.000 0.000 0.354 261 Y C 1.425 177.199 175.900 -0.210 0.000 1.253 261 Y CA 1.112 58.958 58.100 -0.423 0.000 1.580 261 Y CB -0.348 37.443 38.460 -1.115 0.000 1.164 261 Y HN 0.681 nan 8.280 nan 0.000 0.617 262 E N 1.707 121.504 120.200 -0.671 0.000 3.286 262 E HA -0.279 4.071 4.350 0.000 0.000 0.292 262 E C -0.562 175.914 176.600 -0.206 0.000 0.928 262 E CA 0.531 56.624 56.400 -0.512 0.000 0.982 262 E CB -0.940 28.429 29.700 -0.551 0.000 1.500 262 E HN 0.353 nan 8.360 nan 0.000 0.441 263 I N 1.255 121.744 120.570 -0.135 0.000 2.562 263 I HA 0.193 4.363 4.170 0.000 0.000 0.301 263 I C 0.285 176.365 176.117 -0.061 0.000 1.003 263 I CA -0.476 60.776 61.300 -0.079 0.000 1.127 263 I CB 1.631 39.594 38.000 -0.062 0.000 1.304 263 I HN -0.028 nan 8.210 nan 0.000 0.446 264 N N 6.326 124.994 118.700 -0.054 0.000 2.719 264 N HA 0.024 4.764 4.740 0.000 0.000 0.243 264 N C 0.990 176.460 175.510 -0.067 0.000 1.104 264 N CA -0.015 52.999 53.050 -0.060 0.000 0.981 264 N CB 0.492 38.952 38.487 -0.046 0.000 1.290 264 N HN 0.608 nan 8.380 nan 0.000 0.513 265 K N 2.798 123.146 120.400 -0.087 0.000 2.117 265 K HA -0.308 4.012 4.320 0.000 0.000 0.215 265 K C 1.517 178.077 176.600 -0.066 0.000 1.053 265 K CA 2.099 58.339 56.287 -0.079 0.000 0.935 265 K CB -0.012 32.422 32.500 -0.110 0.000 0.719 265 K HN 0.537 nan 8.250 nan 0.000 0.460 266 A N 1.187 123.963 122.820 -0.074 0.000 1.841 266 A HA -0.251 4.070 4.320 0.000 0.000 0.216 266 A C 1.762 179.321 177.584 -0.041 0.000 1.199 266 A CA 2.180 54.182 52.037 -0.058 0.000 0.621 266 A CB -1.066 17.898 19.000 -0.060 0.000 0.835 266 A HN 0.674 nan 8.150 nan 0.000 0.445 267 N N 0.300 118.978 118.700 -0.037 0.000 2.104 267 N HA -0.128 4.612 4.740 0.000 0.000 0.190 267 N C 1.774 177.269 175.510 -0.024 0.000 1.024 267 N CA 1.089 54.122 53.050 -0.027 0.000 0.853 267 N CB -0.299 38.173 38.487 -0.025 0.000 1.008 267 N HN 0.409 nan 8.380 nan 0.000 0.424 268 L N 1.460 122.666 121.223 -0.028 0.000 2.021 268 L HA -0.182 4.158 4.340 0.000 0.000 0.215 268 L C 1.944 178.804 176.870 -0.018 0.000 1.074 268 L CA 1.728 56.555 54.840 -0.021 0.000 0.760 268 L CB -0.655 41.390 42.059 -0.022 0.000 0.889 268 L HN 0.102 nan 8.230 nan 0.000 0.433 269 V N 0.820 120.720 119.914 -0.023 0.000 2.295 269 V HA -0.309 3.811 4.120 0.000 0.000 0.246 269 V C 3.267 179.352 176.094 -0.015 0.000 1.049 269 V CA 2.642 64.930 62.300 -0.019 0.000 1.024 269 V CB -0.959 30.849 31.823 -0.025 0.000 0.648 269 V HN 0.643 nan 8.190 nan 0.000 0.447 270 K N 0.313 120.704 120.400 -0.016 0.000 2.009 270 K HA -0.280 4.040 4.320 0.000 0.000 0.210 270 K C 2.326 178.922 176.600 -0.006 0.000 1.049 270 K CA 2.649 58.929 56.287 -0.011 0.000 0.929 270 K CB -1.402 31.091 32.500 -0.012 0.000 0.714 270 K HN 0.601 nan 8.250 nan 0.000 0.440 271 K N 0.881 121.277 120.400 -0.007 0.000 2.152 271 K HA 0.033 4.353 4.320 0.000 0.000 0.206 271 K C 2.261 178.862 176.600 0.003 0.000 1.048 271 K CA 1.631 57.916 56.287 -0.003 0.000 0.933 271 K CB -0.734 31.760 32.500 -0.009 0.000 0.721 271 K HN 0.563 nan 8.250 nan 0.000 0.447 272 I N 0.559 121.129 120.570 -0.000 0.000 2.163 272 I HA -0.214 3.956 4.170 0.000 0.000 0.240 272 I C 2.549 178.674 176.117 0.014 0.000 1.081 272 I CA 1.977 63.280 61.300 0.006 0.000 1.353 272 I CB -0.322 37.676 38.000 -0.002 0.000 1.054 272 I HN 0.473 nan 8.210 nan 0.000 0.407 273 D N 1.137 121.541 120.400 0.005 0.000 2.182 273 D HA -0.217 4.423 4.640 0.000 0.000 0.201 273 D C 1.921 178.228 176.300 0.011 0.000 0.986 273 D CA 1.685 55.688 54.000 0.006 0.000 0.847 273 D CB -0.030 40.770 40.800 -0.001 0.000 0.942 273 D HN 0.420 nan 8.370 nan 0.000 0.467 274 D N -0.469 119.938 120.400 0.012 0.000 2.149 274 D HA -0.138 4.502 4.640 0.000 0.000 0.198 274 D C 2.195 178.514 176.300 0.031 0.000 0.990 274 D CA 1.334 55.344 54.000 0.017 0.000 0.839 274 D CB -0.874 39.934 40.800 0.014 0.000 0.948 274 D HN 0.155 nan 8.370 nan 0.000 0.460 275 V N 0.263 120.204 119.914 0.046 0.000 2.287 275 V HA -0.237 3.883 4.120 0.000 0.000 0.248 275 V C 2.639 178.763 176.094 0.050 0.000 1.053 275 V CA 2.323 64.672 62.300 0.081 0.000 1.027 275 V CB -0.439 31.464 31.823 0.133 0.000 0.646 275 V HN 0.570 nan 8.190 nan 0.000 0.447 276 R N -0.392 120.127 120.500 0.031 0.000 2.082 276 R HA -0.162 4.178 4.340 0.000 0.000 0.234 276 R C 2.256 178.559 176.300 0.005 0.000 1.136 276 R CA 2.271 58.378 56.100 0.012 0.000 0.935 276 R CB -0.595 29.709 30.300 0.006 0.000 0.842 276 R HN 0.347 nan 8.270 nan 0.000 0.430 277 V N 1.699 121.617 119.914 0.007 0.000 2.287 277 V HA -0.275 3.845 4.120 0.000 0.000 0.248 277 V C 2.514 178.610 176.094 0.003 0.000 1.053 277 V CA 2.414 64.716 62.300 0.003 0.000 1.027 277 V CB -1.325 30.500 31.823 0.004 0.000 0.646 277 V HN 0.760 nan 8.190 nan 0.000 0.447 278 N N -0.398 118.308 118.700 0.010 0.000 2.609 278 N HA -0.091 4.649 4.740 0.000 0.000 0.190 278 N C 1.101 176.611 175.510 0.000 0.000 1.157 278 N CA 1.484 54.540 53.050 0.010 0.000 0.918 278 N CB -1.485 37.015 38.487 0.022 0.000 0.978 278 N HN 1.064 nan 8.380 nan 0.000 0.448 279 N N -1.647 117.050 118.700 -0.005 0.000 2.702 279 N HA -0.186 4.554 4.740 0.000 0.000 0.255 279 N C 1.379 176.863 175.510 -0.043 0.000 0.983 279 N CA 2.118 55.154 53.050 -0.023 0.000 0.768 279 N CB -2.611 35.861 38.487 -0.026 0.000 0.918 279 N HN 1.298 nan 8.380 nan 0.000 0.540 280 K N -1.026 119.355 120.400 -0.032 0.000 2.365 280 K HA 0.562 4.882 4.320 0.000 0.000 0.199 280 K C 1.153 177.609 176.600 -0.241 0.000 1.045 280 K CA 1.608 57.858 56.287 -0.062 0.000 0.962 280 K CB 0.345 32.880 32.500 0.058 0.000 0.759 280 K HN 1.460 nan 8.250 nan 0.000 0.469 281 V N -2.129 117.640 119.914 -0.242 0.000 3.160 281 V HA 0.666 4.787 4.120 0.000 0.000 0.310 281 V C 1.110 177.101 176.094 -0.172 0.000 1.181 281 V CA -0.622 61.468 62.300 -0.349 0.000 1.047 281 V CB 1.643 33.129 31.823 -0.563 0.000 1.068 281 V HN 0.472 nan 8.190 nan 0.000 0.441 282 A N 2.539 125.266 122.820 -0.155 0.000 2.404 282 A HA 0.020 4.340 4.320 0.000 0.000 0.189 282 A C 1.870 179.417 177.584 -0.063 0.000 1.145 282 A CA 1.749 53.731 52.037 -0.092 0.000 0.839 282 A CB -1.584 17.369 19.000 -0.079 0.000 0.848 282 A HN 1.818 nan 8.150 nan 0.000 0.545 283 G N -0.935 107.835 108.800 -0.050 0.000 2.843 283 G HA2 0.331 4.291 3.960 0.000 0.000 0.205 283 G HA3 0.331 4.291 3.960 0.000 0.000 0.205 283 G C 0.699 175.583 174.900 -0.027 0.000 1.160 283 G CA 0.640 45.720 45.100 -0.034 0.000 0.819 283 G HN 1.335 nan 8.290 nan 0.000 0.516 284 I N -0.226 120.328 120.570 -0.028 0.000 2.989 284 I HA 0.482 4.652 4.170 0.000 0.000 0.311 284 I C 0.906 177.014 176.117 -0.015 0.000 1.221 284 I CA 0.083 61.374 61.300 -0.014 0.000 1.449 284 I CB -0.601 37.394 38.000 -0.008 0.000 1.325 284 I HN 0.656 nan 8.210 nan 0.000 0.557 288 R N 2.672 123.164 120.500 -0.013 0.000 2.686 288 R HA 0.909 5.249 4.340 0.000 0.000 0.286 288 R C -1.029 175.261 176.300 -0.017 0.000 0.969 288 R CA -0.111 55.980 56.100 -0.014 0.000 0.898 288 R CB 1.846 32.138 30.300 -0.013 0.000 1.183 288 R HN 1.416 nan 8.270 nan 0.000 0.456 289 D N 0.991 121.379 120.400 -0.020 0.000 2.381 289 D HA 0.460 5.100 4.640 0.000 0.000 0.235 289 D C -0.539 175.747 176.300 -0.023 0.000 1.068 289 D CA 0.279 54.265 54.000 -0.023 0.000 0.832 289 D CB 1.619 42.401 40.800 -0.030 0.000 1.101 289 D HN 0.747 nan 8.370 nan 0.000 0.515 290 E N 1.872 122.059 120.200 -0.021 0.000 2.916 290 E HA 0.463 4.813 4.350 0.000 0.000 0.217 290 E C -0.895 175.691 176.600 -0.022 0.000 1.100 290 E CA -0.818 55.570 56.400 -0.020 0.000 0.891 290 E CB 0.613 30.304 29.700 -0.015 0.000 1.311 290 E HN 0.305 nan 8.360 nan 0.000 0.421 291 S N 1.177 116.859 115.700 -0.029 0.000 2.473 291 S HA 0.671 5.141 4.470 0.000 0.000 0.307 291 S C -0.872 173.707 174.600 -0.035 0.000 1.094 291 S CA -0.618 57.562 58.200 -0.033 0.000 1.070 291 S CB 1.192 64.365 63.200 -0.045 0.000 1.019 291 S HN 0.807 nan 8.310 nan 0.000 0.480 292 D N 0.094 120.477 120.400 -0.029 0.000 2.523 292 D HA 0.263 4.903 4.640 0.000 0.000 0.236 292 D C -0.131 176.154 176.300 -0.026 0.000 1.094 292 D CA -1.103 52.880 54.000 -0.028 0.000 0.942 292 D CB 0.567 41.355 40.800 -0.020 0.000 1.447 292 D HN 0.353 nan 8.370 nan 0.000 0.479 293 R N 1.785 122.269 120.500 -0.025 0.000 3.501 293 R HA -0.004 4.336 4.340 0.000 0.000 0.332 293 R C -1.027 175.269 176.300 -0.006 0.000 0.776 293 R CA 0.845 56.934 56.100 -0.018 0.000 1.007 293 R CB -1.340 28.951 30.300 -0.016 0.000 0.929 293 R HN 0.724 nan 8.270 nan 0.000 0.372 294 D N 0.725 121.123 120.400 -0.003 0.000 2.701 294 D HA -0.004 4.636 4.640 0.000 0.000 0.144 294 D C -0.467 175.836 176.300 0.004 0.000 0.978 294 D CA 0.671 54.675 54.000 0.006 0.000 0.869 294 D CB -1.399 39.407 40.800 0.010 0.000 0.800 294 D HN 1.051 nan 8.370 nan 0.000 0.425 295 G N -0.585 108.215 108.800 0.001 0.000 2.351 295 G HA2 0.441 4.401 3.960 0.000 0.000 0.472 295 G HA3 0.441 4.401 3.960 0.000 0.000 0.472 295 G C -1.535 173.360 174.900 -0.009 0.000 1.570 295 G CA -0.655 44.445 45.100 0.001 0.000 0.921 295 G HN 0.796 nan 8.290 nan 0.000 0.674 296 L N 1.697 122.917 121.223 -0.005 0.000 2.307 296 L HA 0.955 5.296 4.340 0.000 0.000 0.284 296 L C 0.247 177.112 176.870 -0.008 0.000 1.023 296 L CA -1.074 53.758 54.840 -0.014 0.000 0.810 296 L CB 1.170 43.222 42.059 -0.011 0.000 1.231 296 L HN 0.758 nan 8.230 nan 0.000 0.423 297 R N 6.082 126.574 120.500 -0.014 0.000 2.510 297 R HA 0.578 4.918 4.340 0.000 0.000 0.294 297 R C -2.072 174.220 176.300 -0.013 0.000 1.056 297 R CA -0.479 55.615 56.100 -0.009 0.000 0.918 297 R CB 1.197 31.492 30.300 -0.008 0.000 1.187 297 R HN 0.679 nan 8.270 nan 0.000 0.437 298 I N 3.732 124.296 120.570 -0.009 0.000 2.418 298 I HA 0.494 4.665 4.170 0.000 0.000 0.287 298 I C -0.387 175.724 176.117 -0.010 0.000 1.008 298 I CA -0.974 60.319 61.300 -0.012 0.000 1.104 298 I CB 2.153 40.146 38.000 -0.011 0.000 1.264 298 I HN 0.723 nan 8.210 nan 0.000 0.438 299 A N 7.952 130.764 122.820 -0.012 0.000 2.271 299 A HA 0.762 5.082 4.320 0.000 0.000 0.317 299 A C -0.500 177.076 177.584 -0.014 0.000 1.245 299 A CA -0.397 51.633 52.037 -0.012 0.000 0.857 299 A CB 0.456 nan 19.000 nan 0.000 1.175 299 A HN 0.705 nan 8.150 nan 0.000 0.512 300 I N 2.759 123.320 120.570 -0.016 0.000 2.405 300 I HA 0.430 4.600 4.170 0.000 0.000 0.280 300 I C 0.582 176.688 176.117 -0.018 0.000 1.027 300 I CA -0.084 61.205 61.300 -0.018 0.000 1.161 300 I CB 1.290 39.275 38.000 -0.026 0.000 1.300 300 I HN 0.829 nan 8.210 nan 0.000 0.463 301 E N 7.754 127.945 120.200 -0.015 0.000 2.175 301 E HA 0.714 5.064 4.350 0.000 0.000 0.278 301 E C -0.955 175.637 176.600 -0.014 0.000 0.969 301 E CA -0.457 55.935 56.400 -0.014 0.000 0.796 301 E CB 1.965 31.658 29.700 -0.011 0.000 1.104 301 E HN 0.553 nan 8.360 nan 0.000 0.395 302 L N 0.998 122.212 121.223 -0.015 0.000 2.365 302 L HA 0.786 5.126 4.340 0.000 0.000 0.267 302 L C 1.658 178.519 176.870 -0.014 0.000 1.033 302 L CA -0.425 54.406 54.840 -0.016 0.000 0.802 302 L CB 1.441 43.488 42.059 -0.018 0.000 1.267 302 L HN 0.819 nan 8.230 nan 0.000 0.457 303 K N 0.918 121.309 120.400 -0.015 0.000 3.215 303 K HA 0.429 4.749 4.320 0.000 0.000 0.171 303 K C 1.447 178.039 176.600 -0.014 0.000 1.127 303 K CA 0.894 57.173 56.287 -0.014 0.000 1.421 303 K CB -0.899 31.592 32.500 -0.016 0.000 1.962 303 K HN 0.603 nan 8.250 nan 0.000 0.478 304 K N 0.016 120.408 120.400 -0.015 0.000 2.253 304 K HA 0.300 4.620 4.320 0.000 0.000 0.225 304 K C 1.669 178.260 176.600 -0.014 0.000 1.037 304 K CA 1.104 57.383 56.287 -0.013 0.000 0.928 304 K CB -1.101 31.392 32.500 -0.013 0.000 1.057 304 K HN 0.958 nan 8.250 nan 0.000 0.462 305 D N 1.176 121.566 120.400 -0.016 0.000 2.389 305 D HA 0.469 5.109 4.640 0.000 0.000 0.278 305 D C 0.510 176.799 176.300 -0.018 0.000 1.398 305 D CA 0.106 54.096 54.000 -0.017 0.000 1.090 305 D CB -0.704 40.084 40.800 -0.019 0.000 1.108 305 D HN 0.864 nan 8.370 nan 0.000 0.532 306 A N 2.139 124.949 122.820 -0.015 0.000 2.900 306 A HA 0.420 4.740 4.320 0.000 0.000 0.246 306 A C 1.866 179.440 177.584 -0.016 0.000 1.725 306 A CA 0.586 52.614 52.037 -0.016 0.000 1.400 306 A CB -1.563 17.429 19.000 -0.013 0.000 0.973 306 A HN 1.044 nan 8.150 nan 0.000 0.635 307 N N 0.385 119.074 118.700 -0.019 0.000 2.648 307 N HA -0.014 4.726 4.740 0.000 0.000 0.210 307 N C 1.643 177.141 175.510 -0.020 0.000 1.464 307 N CA 1.327 54.365 53.050 -0.020 0.000 0.890 307 N CB -1.039 37.433 38.487 -0.026 0.000 1.179 307 N HN 0.878 nan 8.380 nan 0.000 0.476 308 T N -1.811 112.731 114.554 -0.021 0.000 2.653 308 T HA -0.281 4.069 4.350 0.000 0.000 0.268 308 T C 1.487 176.168 174.700 -0.031 0.000 1.035 308 T CA 1.712 63.796 62.100 -0.027 0.000 1.154 308 T CB -0.254 68.599 68.868 -0.025 0.000 0.862 308 T HN 0.548 nan 8.240 nan 0.000 0.441 309 E N 1.188 121.377 120.200 -0.019 0.000 2.085 309 E HA -0.079 4.271 4.350 0.000 0.000 0.194 309 E C 2.837 179.434 176.600 -0.006 0.000 0.994 309 E CA 1.654 58.046 56.400 -0.013 0.000 0.801 309 E CB -0.981 28.721 29.700 0.003 0.000 0.743 309 E HN 0.736 nan 8.360 nan 0.000 0.453 310 L N 1.422 122.645 121.223 0.001 0.000 2.046 310 L HA -0.076 4.264 4.340 0.000 0.000 0.208 310 L C 2.998 179.885 176.870 0.029 0.000 1.077 310 L CA 2.461 57.310 54.840 0.015 0.000 0.747 310 L CB -2.042 40.016 42.059 -0.002 0.000 0.896 310 L HN 0.209 nan 8.230 nan 0.000 0.432 311 V N -1.224 118.691 119.914 0.001 0.000 2.295 311 V HA -0.192 3.928 4.120 0.000 0.000 0.246 311 V C 2.614 178.704 176.094 -0.007 0.000 1.049 311 V CA 2.560 64.870 62.300 0.015 0.000 1.024 311 V CB -0.459 31.355 31.823 -0.015 0.000 0.648 311 V HN 0.620 nan 8.190 nan 0.000 0.447 312 L N 0.582 121.743 121.223 -0.104 0.000 1.994 312 L HA -0.224 4.116 4.340 0.000 0.000 0.208 312 L C 2.891 179.540 176.870 -0.368 0.000 1.071 312 L CA 2.315 56.978 54.840 -0.295 0.000 0.745 312 L CB -0.747 41.137 42.059 -0.293 0.000 0.892 312 L HN 0.673 nan 8.230 nan 0.000 0.431 313 N N -0.884 117.740 118.700 -0.127 0.000 2.149 313 N HA -0.355 4.385 4.740 0.000 0.000 0.188 313 N C 1.801 177.362 175.510 0.084 0.000 1.019 313 N CA 1.896 54.966 53.050 0.032 0.000 0.857 313 N CB -1.113 37.427 38.487 0.088 0.000 0.997 313 N HN 0.605 nan 8.380 nan 0.000 0.426 314 Y N 0.488 120.765 120.300 -0.038 0.000 2.133 314 Y HA -0.010 4.540 4.550 0.000 0.000 0.287 314 Y C 2.390 178.284 175.900 -0.010 0.000 1.134 314 Y CA 1.390 59.483 58.100 -0.012 0.000 1.133 314 Y CB -0.228 38.218 38.460 -0.023 0.000 0.987 314 Y HN 0.268 nan 8.280 nan 0.000 0.502 315 L N -0.601 120.551 121.223 -0.118 0.000 2.043 315 L HA -0.308 4.033 4.340 0.000 0.000 0.212 315 L C 2.430 179.235 176.870 -0.107 0.000 1.075 315 L CA 1.812 56.539 54.840 -0.188 0.000 0.752 315 L CB -0.811 41.151 42.059 -0.162 0.000 0.891 315 L HN 0.346 nan 8.230 nan 0.000 0.432 316 F N 0.170 120.067 119.950 -0.089 0.000 2.065 316 F HA -0.357 4.170 4.527 0.000 0.000 0.298 316 F C 2.978 178.712 175.800 -0.110 0.000 1.112 316 F CA 1.437 59.394 58.000 -0.072 0.000 1.212 316 F CB -0.528 38.453 39.000 -0.031 0.000 0.975 316 F HN 0.075 nan 8.300 nan 0.000 0.476 317 K N 0.210 120.646 120.400 0.061 0.000 1.973 317 K HA -0.218 4.102 4.320 0.000 0.000 0.212 317 K C 2.075 178.586 176.600 -0.148 0.000 1.047 317 K CA 1.852 58.112 56.287 -0.044 0.000 0.937 317 K CB -2.344 30.129 32.500 -0.045 0.000 0.721 317 K HN 0.509 nan 8.250 nan 0.000 0.440 318 Y N 1.894 121.965 120.300 -0.381 0.000 2.509 318 Y HA 0.224 4.774 4.550 0.000 0.000 0.293 318 Y C 1.925 177.696 175.900 -0.215 0.000 1.133 318 Y CA 1.748 59.607 58.100 -0.402 0.000 1.283 318 Y CB -0.744 37.178 38.460 -0.896 0.000 1.001 318 Y HN 0.702 nan 8.280 nan 0.000 0.555 319 T N -4.323 110.139 114.554 -0.153 0.000 2.773 319 T HA 0.478 4.829 4.350 0.000 0.000 0.278 319 T C 0.289 174.981 174.700 -0.014 0.000 1.011 319 T CA 0.289 62.350 62.100 -0.065 0.000 1.014 319 T CB 0.973 69.811 68.868 -0.049 0.000 1.293 319 T HN 0.512 nan 8.240 nan 0.000 0.554 320 D N 0.056 120.454 120.400 -0.004 0.000 2.352 320 D HA 0.379 5.019 4.640 0.000 0.000 0.236 320 D C 1.757 178.076 176.300 0.032 0.000 1.148 320 D CA -0.132 53.871 54.000 0.005 0.000 0.844 320 D CB -0.598 40.196 40.800 -0.011 0.000 0.933 320 D HN 0.572 nan 8.370 nan 0.000 0.507 321 L N -1.076 120.197 121.223 0.084 0.000 2.201 321 L HA 0.147 4.487 4.340 0.000 0.000 0.212 321 L C 1.905 178.872 176.870 0.162 0.000 1.105 321 L CA 1.310 56.250 54.840 0.167 0.000 0.775 321 L CB -0.008 42.209 42.059 0.263 0.000 0.913 321 L HN 0.597 nan 8.230 nan 0.000 0.440 322 Q N 0.810 120.672 119.800 0.102 0.000 2.304 322 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 322 Q C -0.682 175.296 176.000 -0.036 0.000 1.035 322 Q CA -0.514 55.240 55.803 -0.081 0.000 0.781 322 Q CB 2.123 30.674 28.738 -0.312 0.000 1.261 322 Q HN 0.326 nan 8.270 nan 0.000 0.444 323 I N -1.849 118.699 120.570 -0.037 0.000 3.322 323 I HA 0.733 4.903 4.170 0.000 0.000 0.313 323 I C -1.015 175.108 176.117 0.011 0.000 1.129 323 I CA -1.408 59.885 61.300 -0.011 0.000 0.963 323 I CB 2.668 40.666 38.000 -0.004 0.000 1.273 323 I HN 0.656 nan 8.210 nan 0.000 0.473 324 N N 1.050 119.770 118.700 0.034 0.000 2.370 324 N HA 0.347 5.087 4.740 0.000 0.000 0.303 324 N C -1.844 173.746 175.510 0.133 0.000 1.103 324 N CA -0.419 52.682 53.050 0.084 0.000 0.848 324 N CB 2.475 40.999 38.487 0.062 0.000 1.235 324 N HN 0.678 nan 8.380 nan 0.000 0.496 325 Y N 0.994 121.355 120.300 0.103 0.000 2.360 325 Y HA 0.342 4.892 4.550 0.000 0.000 0.337 325 Y C -0.774 175.253 175.900 0.211 0.000 1.039 325 Y CA -0.663 57.516 58.100 0.131 0.000 1.109 325 Y CB 1.114 39.686 38.460 0.187 0.000 1.201 325 Y HN 0.419 nan 8.280 nan 0.000 0.458 326 N N 5.319 123.722 118.700 -0.495 0.000 2.361 326 N HA 0.323 5.063 4.740 0.000 0.000 0.302 326 N C -1.727 173.696 175.510 -0.146 0.000 1.074 326 N CA -0.358 52.618 53.050 -0.123 0.000 0.850 326 N CB 1.305 39.719 38.487 -0.121 0.000 1.228 326 N HN 0.573 nan 8.380 nan 0.000 0.491 327 F N 0.937 120.884 119.950 -0.006 0.000 2.404 327 F HA 0.319 4.846 4.527 0.000 0.000 0.354 327 F C 0.914 176.747 175.800 0.054 0.000 1.122 327 F CA -0.601 57.462 58.000 0.106 0.000 1.080 327 F CB 1.070 40.167 39.000 0.160 0.000 1.131 327 F HN 0.283 nan 8.300 nan 0.000 0.471 328 N N 4.035 122.839 118.700 0.174 0.000 2.727 328 N HA 0.404 5.144 4.740 0.000 0.000 0.252 328 N C -0.919 174.672 175.510 0.134 0.000 1.283 328 N CA -0.246 52.886 53.050 0.136 0.000 0.782 328 N CB 0.786 39.316 38.487 0.071 0.000 1.199 328 N HN 0.637 nan 8.380 nan 0.000 0.520 329 M N 2.236 121.940 119.600 0.173 0.000 2.094 329 M HA 0.481 4.961 4.480 0.000 0.000 0.348 329 M C -0.957 175.403 176.300 0.101 0.000 1.267 329 M CA -0.295 55.092 55.300 0.145 0.000 1.125 329 M CB 0.182 32.900 32.600 0.197 0.000 1.527 329 M HN 0.109 nan 8.290 nan 0.000 0.447 330 V N 3.344 123.299 119.914 0.070 0.000 2.525 330 V HA 0.917 5.037 4.120 0.000 0.000 0.299 330 V C 0.121 176.209 176.094 -0.009 0.000 1.034 330 V CA -0.657 61.668 62.300 0.041 0.000 0.863 330 V CB 0.926 32.793 31.823 0.073 0.000 0.999 330 V HN 1.365 nan 8.190 nan 0.000 0.423 331 A N 5.262 128.057 122.820 -0.042 0.000 2.486 331 A HA 0.928 5.248 4.320 0.000 0.000 0.289 331 A C -1.100 176.418 177.584 -0.111 0.000 1.176 331 A CA -0.714 51.279 52.037 -0.074 0.000 0.757 331 A CB 1.488 20.448 19.000 -0.067 0.000 1.337 331 A HN 0.559 nan 8.150 nan 0.000 0.423 332 I N 1.551 122.046 120.570 -0.125 0.000 2.301 332 I HA 0.440 4.610 4.170 0.000 0.000 0.292 332 I C 0.350 176.376 176.117 -0.152 0.000 1.046 332 I CA 0.200 61.416 61.300 -0.139 0.000 1.282 332 I CB -0.050 37.868 38.000 -0.135 0.000 1.409 332 I HN 0.808 nan 8.210 nan 0.000 0.484 333 D N 4.429 124.746 120.400 -0.139 0.000 2.498 333 D HA 0.308 4.948 4.640 0.000 0.000 0.247 333 D C 0.524 176.729 176.300 -0.159 0.000 1.070 333 D CA -0.654 53.253 54.000 -0.154 0.000 0.842 333 D CB 1.249 41.985 40.800 -0.106 0.000 1.361 333 D HN 0.733 nan 8.370 nan 0.000 0.484 334 N N 0.660 119.212 118.700 -0.247 0.000 2.727 334 N HA -0.231 4.509 4.740 0.000 0.000 0.249 334 N C -0.174 175.278 175.510 -0.097 0.000 1.048 334 N CA 0.693 53.605 53.050 -0.231 0.000 0.714 334 N CB -1.147 37.300 38.487 -0.065 0.000 0.959 334 N HN 0.873 nan 8.380 nan 0.000 0.544 335 F N -3.113 116.800 119.950 -0.062 0.000 2.914 335 F HA -0.302 4.225 4.527 0.000 0.000 0.304 335 F C 0.750 176.506 175.800 -0.074 0.000 0.712 335 F CA 1.344 59.306 58.000 -0.063 0.000 1.211 335 F CB -1.993 36.982 39.000 -0.041 0.000 1.515 335 F HN 0.386 nan 8.300 nan 0.000 0.350 336 T N -2.037 112.531 114.554 0.023 0.000 2.903 336 T HA 0.653 5.003 4.350 0.000 0.000 0.299 336 T C -3.114 171.510 174.700 -0.128 0.000 1.093 336 T CA -2.312 59.766 62.100 -0.036 0.000 1.002 336 T CB 2.984 71.850 68.868 -0.003 0.000 1.127 336 T HN -0.265 nan 8.240 nan 0.000 0.488 337 P HA 0.456 nan 4.420 nan 0.000 0.270 337 P C -0.613 176.544 177.300 -0.239 0.000 1.242 337 P CA 0.113 62.973 63.100 -0.400 0.000 0.768 337 P CB 0.067 31.155 31.700 -1.020 0.000 0.820 338 R N 2.436 122.853 120.500 -0.139 0.000 2.670 338 R HA 0.555 4.895 4.340 0.000 0.000 0.289 338 R C -0.421 175.881 176.300 0.002 0.000 0.965 338 R CA -0.962 55.114 56.100 -0.041 0.000 0.899 338 R CB 0.813 31.096 30.300 -0.028 0.000 1.173 338 R HN 0.613 nan 8.270 nan 0.000 0.456 339 Q N 1.428 121.265 119.800 0.061 0.000 2.331 339 Q HA 0.597 4.937 4.340 0.000 0.000 0.257 339 Q C -0.564 175.474 176.000 0.064 0.000 0.957 339 Q CA -0.539 55.313 55.803 0.082 0.000 0.923 339 Q CB 1.558 30.366 28.738 0.117 0.000 1.212 339 Q HN 0.808 nan 8.270 nan 0.000 0.443 340 V N 0.857 120.808 119.914 0.061 0.000 2.962 340 V HA 0.940 5.060 4.120 0.000 0.000 0.313 340 V C 0.227 176.363 176.094 0.070 0.000 1.099 340 V CA -0.357 61.972 62.300 0.048 0.000 0.971 340 V CB 1.366 33.201 31.823 0.020 0.000 1.028 340 V HN 0.798 nan 8.190 nan 0.000 0.430 341 G N 0.678 109.513 108.800 0.058 0.000 2.531 341 G HA2 0.468 4.428 3.960 0.000 0.000 0.281 341 G HA3 0.468 4.428 3.960 0.000 0.000 0.281 341 G C 0.569 175.474 174.900 0.008 0.000 1.382 341 G CA -0.503 44.640 45.100 0.071 0.000 1.045 341 G HN 0.808 nan 8.290 nan 0.000 0.533 342 I N -0.744 119.793 120.570 -0.054 0.000 2.252 342 I HA -0.138 4.032 4.170 0.000 0.000 0.245 342 I C 2.843 178.885 176.117 -0.125 0.000 1.102 342 I CA 0.667 61.845 61.300 -0.203 0.000 1.385 342 I CB -0.052 37.671 38.000 -0.462 0.000 1.064 342 I HN 0.141 nan 8.210 nan 0.000 0.414 343 V N 1.945 121.818 119.914 -0.069 0.000 2.287 343 V HA -0.196 3.924 4.120 0.000 0.000 0.248 343 V C -0.366 175.716 176.094 -0.020 0.000 1.053 343 V CA 2.267 64.545 62.300 -0.036 0.000 1.027 343 V CB -1.826 29.991 31.823 -0.011 0.000 0.646 343 V HN 0.312 nan 8.190 nan 0.000 0.447 344 P HA -0.112 nan 4.420 nan 0.000 0.216 344 P C 1.782 179.074 177.300 -0.014 0.000 1.153 344 P CA 1.528 64.623 63.100 -0.008 0.000 0.848 344 P CB -0.026 31.672 31.700 -0.004 0.000 0.787 345 I N -1.358 119.194 120.570 -0.029 0.000 2.113 345 I HA -0.245 3.926 4.170 0.000 0.000 0.238 345 I C 2.435 178.546 176.117 -0.009 0.000 1.070 345 I CA 1.441 62.720 61.300 -0.034 0.000 1.332 345 I CB -0.866 37.093 38.000 -0.068 0.000 1.044 345 I HN -0.128 nan 8.210 nan 0.000 0.402 346 L N 0.050 121.252 121.223 -0.036 0.000 1.990 346 L HA -0.286 4.054 4.340 0.000 0.000 0.213 346 L C 2.841 179.759 176.870 0.079 0.000 1.072 346 L CA 1.901 56.742 54.840 0.002 0.000 0.755 346 L CB -0.642 41.388 42.059 -0.048 0.000 0.889 346 L HN 0.343 nan 8.230 nan 0.000 0.432 347 S N -0.213 115.511 115.700 0.040 0.000 2.353 347 S HA -0.236 4.234 4.470 0.000 0.000 0.222 347 S C 2.269 176.899 174.600 0.050 0.000 1.035 347 S CA 2.023 60.251 58.200 0.046 0.000 1.025 347 S CB -0.376 62.838 63.200 0.023 0.000 0.902 347 S HN 0.610 nan 8.310 nan 0.000 0.440 348 S N -0.086 115.633 115.700 0.032 0.000 2.399 348 S HA -0.184 4.286 4.470 0.000 0.000 0.231 348 S C 1.814 176.430 174.600 0.028 0.000 1.022 348 S CA 1.323 59.529 58.200 0.010 0.000 0.983 348 S CB -1.133 62.053 63.200 -0.023 0.000 0.803 348 S HN 0.762 nan 8.310 nan 0.000 0.480 349 Y N 2.245 122.520 120.300 -0.041 0.000 2.145 349 Y HA -0.024 4.526 4.550 0.000 0.000 0.286 349 Y C 2.014 177.935 175.900 0.035 0.000 1.145 349 Y CA 1.354 59.439 58.100 -0.025 0.000 1.148 349 Y CB -0.497 37.929 38.460 -0.056 0.000 0.981 349 Y HN 0.219 nan 8.280 nan 0.000 0.507 350 I N 0.480 121.058 120.570 0.013 0.000 2.118 350 I HA -0.404 3.766 4.170 0.000 0.000 0.241 350 I C 2.686 178.745 176.117 -0.096 0.000 1.070 350 I CA 1.587 62.861 61.300 -0.043 0.000 1.327 350 I CB -0.828 37.231 38.000 0.100 0.000 1.034 350 I HN 0.401 nan 8.210 nan 0.000 0.405 351 A N -0.552 122.249 122.820 -0.031 0.000 1.978 351 A HA -0.284 4.036 4.320 0.000 0.000 0.220 351 A C 2.280 179.814 177.584 -0.084 0.000 1.170 351 A CA 1.708 53.725 52.037 -0.032 0.000 0.636 351 A CB -1.076 17.922 19.000 -0.004 0.000 0.810 351 A HN 0.577 nan 8.150 nan 0.000 0.448 352 H N -0.507 118.430 119.070 -0.223 0.000 2.299 352 H HA -0.081 4.475 4.556 0.000 0.000 0.302 352 H C 2.103 177.255 175.328 -0.294 0.000 1.078 352 H CA 1.409 57.303 56.048 -0.257 0.000 1.323 352 H CB -0.031 29.549 29.762 -0.303 0.000 1.381 352 H HN 0.257 nan 8.280 nan 0.000 0.498 353 R N 0.842 121.075 120.500 -0.445 0.000 2.139 353 R HA -0.155 4.186 4.340 0.000 0.000 0.243 353 R C 2.540 178.630 176.300 -0.350 0.000 1.145 353 R CA 1.059 56.889 56.100 -0.451 0.000 0.976 353 R CB -0.692 29.350 30.300 -0.430 0.000 0.866 353 R HN 0.491 nan 8.270 nan 0.000 0.449 354 R N 1.049 121.369 120.500 -0.299 0.000 2.062 354 R HA -0.113 4.227 4.340 0.000 0.000 0.231 354 R C 1.800 177.945 176.300 -0.259 0.000 1.136 354 R CA 1.337 57.261 56.100 -0.293 0.000 0.948 354 R CB 0.008 30.146 30.300 -0.271 0.000 0.845 354 R HN 0.085 nan 8.270 nan 0.000 0.430 355 E N 0.352 120.403 120.200 -0.249 0.000 2.085 355 E HA -0.167 4.183 4.350 0.000 0.000 0.194 355 E C 2.130 178.579 176.600 -0.251 0.000 0.994 355 E CA 1.467 57.735 56.400 -0.219 0.000 0.801 355 E CB -0.283 29.297 29.700 -0.200 0.000 0.743 355 E HN 0.254 nan 8.360 nan 0.000 0.453 356 V N 2.061 121.758 119.914 -0.363 0.000 2.261 356 V HA -0.259 3.861 4.120 0.000 0.000 0.246 356 V C 2.528 178.497 176.094 -0.209 0.000 1.047 356 V CA 1.568 63.676 62.300 -0.321 0.000 1.015 356 V CB -0.533 31.052 31.823 -0.398 0.000 0.642 356 V HN 0.207 nan 8.190 nan 0.000 0.446 357 I N -0.295 120.151 120.570 -0.207 0.000 2.127 357 I HA -0.286 3.884 4.170 0.000 0.000 0.241 357 I C 2.461 178.505 176.117 -0.122 0.000 1.075 357 I CA 1.842 63.050 61.300 -0.152 0.000 1.334 357 I CB -0.481 37.418 38.000 -0.168 0.000 1.040 357 I HN 0.292 nan 8.210 nan 0.000 0.405 358 L N 0.615 121.755 121.223 -0.137 0.000 2.012 358 L HA -0.229 4.111 4.340 0.000 0.000 0.210 358 L C 2.913 179.744 176.870 -0.065 0.000 1.073 358 L CA 1.608 56.388 54.840 -0.100 0.000 0.748 358 L CB -0.892 41.101 42.059 -0.109 0.000 0.891 358 L HN 0.258 nan 8.230 nan 0.000 0.431 359 A N -0.139 122.634 122.820 -0.077 0.000 1.902 359 A HA -0.232 4.088 4.320 0.000 0.000 0.217 359 A C 2.483 180.063 177.584 -0.006 0.000 1.181 359 A CA 1.612 53.623 52.037 -0.044 0.000 0.623 359 A CB -0.606 18.351 19.000 -0.073 0.000 0.818 359 A HN 0.322 nan 8.150 nan 0.000 0.443 360 R N 0.073 120.552 120.500 -0.035 0.000 2.082 360 R HA -0.134 4.206 4.340 0.000 0.000 0.234 360 R C 2.314 178.656 176.300 0.070 0.000 1.136 360 R CA 2.118 58.219 56.100 0.003 0.000 0.935 360 R CB -0.582 29.696 30.300 -0.038 0.000 0.842 360 R HN 0.481 nan 8.270 nan 0.000 0.430 361 S N 0.554 116.266 115.700 0.020 0.000 2.370 361 S HA -0.126 4.344 4.470 0.000 0.000 0.226 361 S C 1.921 176.544 174.600 0.038 0.000 1.033 361 S CA 1.327 59.540 58.200 0.021 0.000 1.011 361 S CB -0.288 62.904 63.200 -0.014 0.000 0.852 361 S HN 0.396 nan 8.310 nan 0.000 0.457 362 R N -0.222 120.301 120.500 0.038 0.000 2.091 362 R HA -0.120 4.220 4.340 0.000 0.000 0.238 362 R C 2.107 178.451 176.300 0.074 0.000 1.136 362 R CA 1.740 57.864 56.100 0.039 0.000 0.959 362 R CB -0.476 29.843 30.300 0.032 0.000 0.856 362 R HN 0.450 nan 8.270 nan 0.000 0.437 363 F N 1.895 121.827 119.950 -0.030 0.000 2.134 363 F HA -0.216 4.311 4.527 0.000 0.000 0.299 363 F C 1.864 177.652 175.800 -0.021 0.000 1.097 363 F CA 1.633 59.619 58.000 -0.023 0.000 1.264 363 F CB -0.151 38.836 39.000 -0.022 0.000 1.001 363 F HN -0.051 nan 8.300 nan 0.000 0.479 364 D N 0.382 120.847 120.400 0.108 0.000 2.144 364 D HA -0.202 4.438 4.640 0.000 0.000 0.199 364 D C 2.191 178.442 176.300 -0.081 0.000 0.984 364 D CA 1.249 55.251 54.000 0.003 0.000 0.834 364 D CB -0.275 40.561 40.800 0.060 0.000 0.955 364 D HN 0.320 nan 8.370 nan 0.000 0.465 365 K N 0.707 121.074 120.400 -0.055 0.000 2.002 365 K HA -0.192 4.129 4.320 0.000 0.000 0.209 365 K C 2.284 178.828 176.600 -0.094 0.000 1.048 365 K CA 2.047 58.299 56.287 -0.058 0.000 0.930 365 K CB -0.081 32.398 32.500 -0.035 0.000 0.714 365 K HN 0.077 nan 8.250 nan 0.000 0.438 366 E N 0.627 120.749 120.200 -0.130 0.000 2.049 366 E HA -0.285 4.065 4.350 0.000 0.000 0.198 366 E C 2.114 178.602 176.600 -0.187 0.000 1.007 366 E CA 2.571 58.879 56.400 -0.154 0.000 0.809 366 E CB -1.337 28.256 29.700 -0.179 0.000 0.749 366 E HN 0.593 nan 8.360 nan 0.000 0.450 367 K N 0.337 120.563 120.400 -0.290 0.000 2.032 367 K HA 0.205 4.525 4.320 0.000 0.000 0.209 367 K C 2.767 179.289 176.600 -0.130 0.000 1.048 367 K CA 2.298 58.434 56.287 -0.252 0.000 0.927 367 K CB -1.321 30.982 32.500 -0.328 0.000 0.712 367 K HN 0.952 nan 8.250 nan 0.000 0.441 368 A N 0.808 123.566 122.820 -0.103 0.000 1.859 368 A HA -0.039 4.281 4.320 0.000 0.000 0.217 368 A C 2.563 180.124 177.584 -0.037 0.000 1.198 368 A CA 2.977 54.982 52.037 -0.055 0.000 0.629 368 A CB -1.243 17.732 19.000 -0.041 0.000 0.830 368 A HN 0.833 nan 8.150 nan 0.000 0.446 369 E N -0.732 119.442 120.200 -0.043 0.000 2.130 369 E HA -0.222 4.128 4.350 0.000 0.000 0.196 369 E C 2.203 178.804 176.600 0.002 0.000 0.998 369 E CA 3.072 59.459 56.400 -0.022 0.000 0.806 369 E CB -1.346 28.330 29.700 -0.039 0.000 0.738 369 E HN 0.930 nan 8.360 nan 0.000 0.459 370 K N 0.570 120.956 120.400 -0.023 0.000 1.985 370 K HA -0.046 4.274 4.320 0.000 0.000 0.210 370 K C 2.323 178.949 176.600 0.042 0.000 1.047 370 K CA 1.892 58.184 56.287 0.007 0.000 0.932 370 K CB -0.672 31.808 32.500 -0.033 0.000 0.716 370 K HN 0.421 nan 8.250 nan 0.000 0.439 371 R N 0.841 121.344 120.500 0.004 0.000 2.105 371 R HA -0.025 4.316 4.340 0.000 0.000 0.239 371 R C 2.224 178.534 176.300 0.016 0.000 1.135 371 R CA 1.538 57.640 56.100 0.003 0.000 0.967 371 R CB -0.593 29.699 30.300 -0.013 0.000 0.861 371 R HN 0.480 nan 8.270 nan 0.000 0.442 372 L N 0.251 121.490 121.223 0.026 0.000 1.989 372 L HA -0.221 4.119 4.340 0.000 0.000 0.211 372 L C 1.969 178.879 176.870 0.067 0.000 1.071 372 L CA 2.704 57.565 54.840 0.036 0.000 0.749 372 L CB -1.194 40.884 42.059 0.032 0.000 0.890 372 L HN 0.435 nan 8.230 nan 0.000 0.431 373 H N 0.141 119.208 119.070 -0.006 0.000 2.352 373 H HA -0.160 4.396 4.556 0.000 0.000 0.299 373 H C 2.276 177.614 175.328 0.017 0.000 1.097 373 H CA 2.494 58.547 56.048 0.008 0.000 1.311 373 H CB -0.178 29.586 29.762 0.003 0.000 1.377 373 H HN 0.418 nan 8.280 nan 0.000 0.504 374 I N -0.603 119.946 120.570 -0.035 0.000 2.179 374 I HA -0.245 3.925 4.170 0.000 0.000 0.242 374 I C 2.243 178.310 176.117 -0.083 0.000 1.088 374 I CA 1.149 62.392 61.300 -0.095 0.000 1.357 374 I CB -0.348 37.630 38.000 -0.037 0.000 1.051 374 I HN 0.199 nan 8.210 nan 0.000 0.409 375 V N 1.337 121.226 119.914 -0.042 0.000 2.343 375 V HA -0.294 3.826 4.120 0.000 0.000 0.247 375 V C 3.064 179.144 176.094 -0.023 0.000 1.051 375 V CA 2.468 64.751 62.300 -0.028 0.000 1.036 375 V CB -1.317 30.499 31.823 -0.012 0.000 0.654 375 V HN 0.607 nan 8.190 nan 0.000 0.451 376 E N 0.476 120.661 120.200 -0.026 0.000 2.130 376 E HA -0.238 4.112 4.350 0.000 0.000 0.196 376 E C 2.275 178.871 176.600 -0.006 0.000 0.998 376 E CA 1.853 58.245 56.400 -0.014 0.000 0.806 376 E CB -1.379 28.317 29.700 -0.007 0.000 0.738 376 E HN 0.684 nan 8.360 nan 0.000 0.459 377 G N 0.454 109.227 108.800 -0.046 0.000 2.434 377 G HA2 -0.130 3.830 3.960 0.000 0.000 0.214 377 G HA3 -0.130 3.830 3.960 0.000 0.000 0.214 377 G C 1.857 176.805 174.900 0.080 0.000 1.202 377 G CA 1.021 46.148 45.100 0.044 0.000 0.788 377 G HN 0.454 nan 8.290 nan 0.000 0.539 378 L N 0.144 121.354 121.223 -0.021 0.000 2.081 378 L HA -0.097 4.243 4.340 0.000 0.000 0.212 378 L C 2.890 179.774 176.870 0.023 0.000 1.080 378 L CA 0.752 55.575 54.840 -0.028 0.000 0.754 378 L CB -0.489 41.539 42.059 -0.053 0.000 0.893 378 L HN 0.200 nan 8.230 nan 0.000 0.433 379 I N -0.638 119.948 120.570 0.027 0.000 2.208 379 I HA -0.331 3.839 4.170 0.000 0.000 0.245 379 I C 2.972 179.127 176.117 0.063 0.000 1.097 379 I CA 1.263 62.584 61.300 0.034 0.000 1.363 379 I CB -0.302 37.711 38.000 0.022 0.000 1.051 379 I HN 0.235 nan 8.210 nan 0.000 0.413 380 R N 0.332 120.894 120.500 0.102 0.000 2.073 380 R HA -0.156 4.184 4.340 0.000 0.000 0.234 380 R C 2.335 178.752 176.300 0.195 0.000 1.134 380 R CA 1.666 57.845 56.100 0.132 0.000 0.952 380 R CB -0.396 29.990 30.300 0.143 0.000 0.850 380 R HN 0.207 nan 8.270 nan 0.000 0.433 381 V N 1.443 121.516 119.914 0.266 0.000 2.287 381 V HA -0.301 3.819 4.120 0.000 0.000 0.248 381 V C 2.853 179.014 176.094 0.111 0.000 1.053 381 V CA 2.156 64.591 62.300 0.225 0.000 1.027 381 V CB -0.876 30.981 31.823 0.055 0.000 0.646 381 V HN 0.512 nan 8.190 nan 0.000 0.447 382 I N 0.706 121.314 120.570 0.064 0.000 2.399 382 I HA -0.238 3.932 4.170 0.000 0.000 0.254 382 I C 2.652 178.798 176.117 0.048 0.000 1.146 382 I CA 2.690 64.012 61.300 0.037 0.000 1.412 382 I CB -1.547 36.465 38.000 0.019 0.000 1.076 382 I HN 0.614 nan 8.210 nan 0.000 0.432 383 S N 0.210 115.949 115.700 0.065 0.000 2.406 383 S HA 0.149 4.619 4.470 0.000 0.000 0.228 383 S C 1.875 176.523 174.600 0.079 0.000 1.020 383 S CA 1.536 59.772 58.200 0.060 0.000 0.965 383 S CB -0.755 62.476 63.200 0.052 0.000 0.798 383 S HN 1.704 nan 8.310 nan 0.000 0.488 384 I N 0.398 121.043 120.570 0.125 0.000 3.976 384 I HA 0.564 4.734 4.170 0.000 0.000 0.337 384 I C 1.889 178.082 176.117 0.126 0.000 1.359 384 I CA -0.193 61.212 61.300 0.175 0.000 1.098 384 I CB -1.270 36.949 38.000 0.365 0.000 1.027 384 I HN 0.400 nan 8.210 nan 0.000 0.394 385 L N 0.789 122.056 121.223 0.074 0.000 2.010 385 L HA -0.364 3.976 4.340 0.000 0.000 0.219 385 L C 2.883 179.767 176.870 0.023 0.000 1.077 385 L CA 2.844 57.703 54.840 0.031 0.000 0.773 385 L CB -0.736 41.332 42.059 0.015 0.000 0.892 385 L HN 0.673 nan 8.230 nan 0.000 0.436 386 D N -0.702 119.719 120.400 0.035 0.000 2.120 386 D HA -0.287 4.353 4.640 0.000 0.000 0.191 386 D C 2.067 178.387 176.300 0.034 0.000 0.994 386 D CA 2.331 56.349 54.000 0.029 0.000 0.838 386 D CB -0.910 39.910 40.800 0.033 0.000 0.976 386 D HN 0.566 nan 8.370 nan 0.000 0.447 387 E N -0.364 119.878 120.200 0.070 0.000 2.118 387 E HA -0.013 4.337 4.350 0.000 0.000 0.195 387 E C 2.460 179.073 176.600 0.021 0.000 0.992 387 E CA 1.523 57.979 56.400 0.094 0.000 0.804 387 E CB -1.117 28.707 29.700 0.207 0.000 0.741 387 E HN 0.556 nan 8.360 nan 0.000 0.458 388 V N 1.077 120.973 119.914 -0.030 0.000 2.237 388 V HA -0.269 3.851 4.120 0.000 0.000 0.245 388 V C 2.683 178.711 176.094 -0.110 0.000 1.046 388 V CA 2.031 64.237 62.300 -0.157 0.000 1.007 388 V CB -0.573 31.175 31.823 -0.124 0.000 0.638 388 V HN 0.638 nan 8.190 nan 0.000 0.445 389 I N 0.723 121.255 120.570 -0.064 0.000 2.163 389 I HA -0.286 3.884 4.170 0.000 0.000 0.243 389 I C 2.769 178.861 176.117 -0.041 0.000 1.085 389 I CA 1.681 62.949 61.300 -0.054 0.000 1.347 389 I CB -0.880 37.099 38.000 -0.036 0.000 1.044 389 I HN 0.314 nan 8.210 nan 0.000 0.408 390 A N 1.313 124.119 122.820 -0.024 0.000 1.917 390 A HA -0.258 4.063 4.320 0.000 0.000 0.219 390 A C 2.425 179.999 177.584 -0.017 0.000 1.182 390 A CA 2.091 54.122 52.037 -0.010 0.000 0.633 390 A CB -0.997 18.008 19.000 0.009 0.000 0.819 390 A HN 0.541 nan 8.150 nan 0.000 0.448 391 L N -0.153 121.051 121.223 -0.033 0.000 1.989 391 L HA -0.185 4.155 4.340 0.000 0.000 0.211 391 L C 2.258 179.101 176.870 -0.045 0.000 1.071 391 L CA 1.950 56.766 54.840 -0.041 0.000 0.749 391 L CB -0.329 41.676 42.059 -0.089 0.000 0.890 391 L HN 0.401 nan 8.230 nan 0.000 0.431 392 I N -0.004 120.529 120.570 -0.062 0.000 2.208 392 I HA -0.261 3.909 4.170 0.000 0.000 0.245 392 I C 2.776 178.870 176.117 -0.038 0.000 1.097 392 I CA 1.368 62.634 61.300 -0.058 0.000 1.363 392 I CB -1.360 36.598 38.000 -0.069 0.000 1.051 392 I HN 0.439 nan 8.210 nan 0.000 0.413 393 R N 1.516 121.997 120.500 -0.031 0.000 2.073 393 R HA -0.040 4.300 4.340 0.000 0.000 0.234 393 R C 2.137 178.428 176.300 -0.015 0.000 1.134 393 R CA 1.454 57.542 56.100 -0.021 0.000 0.952 393 R CB -0.767 29.523 30.300 -0.016 0.000 0.850 393 R HN 0.357 nan 8.270 nan 0.000 0.433 394 A N 1.285 124.098 122.820 -0.012 0.000 2.264 394 A HA 0.024 4.344 4.320 0.000 0.000 0.207 394 A C 0.466 178.046 177.584 -0.007 0.000 1.196 394 A CA 0.363 52.397 52.037 -0.006 0.000 0.778 394 A CB -0.131 18.869 19.000 0.000 0.000 0.779 394 A HN 0.113 nan 8.150 nan 0.000 0.483 395 S N -2.113 113.579 115.700 -0.013 0.000 2.608 395 S HA 0.545 5.015 4.470 0.000 0.000 0.291 395 S C 1.336 175.929 174.600 -0.012 0.000 1.146 395 S CA 0.131 58.323 58.200 -0.013 0.000 1.043 395 S CB 1.636 64.823 63.200 -0.021 0.000 1.037 395 S HN 0.645 nan 8.310 nan 0.000 0.520 396 E N 1.544 121.738 120.200 -0.009 0.000 2.030 396 E HA 0.119 4.469 4.350 0.000 0.000 0.189 396 E C 0.800 177.395 176.600 -0.010 0.000 0.974 396 E CA 1.140 57.536 56.400 -0.007 0.000 0.807 396 E CB -1.133 28.565 29.700 -0.004 0.000 0.771 396 E HN 0.873 nan 8.360 nan 0.000 0.451 397 N N -0.126 118.568 118.700 -0.010 0.000 2.402 397 N HA 0.440 5.180 4.740 0.000 0.000 0.294 397 N C 0.811 176.311 175.510 -0.017 0.000 1.203 397 N CA 0.125 53.168 53.050 -0.012 0.000 0.838 397 N CB 1.280 39.762 38.487 -0.009 0.000 1.306 397 N HN 0.410 nan 8.380 nan 0.000 0.510 398 K N -0.220 120.168 120.400 -0.019 0.000 2.020 398 K HA -0.145 4.175 4.320 0.000 0.000 0.212 398 K C 2.132 178.718 176.600 -0.024 0.000 1.050 398 K CA 2.410 58.682 56.287 -0.025 0.000 0.929 398 K CB -0.489 31.996 32.500 -0.025 0.000 0.714 398 K HN 0.658 nan 8.250 nan 0.000 0.443 399 A N 1.095 123.905 122.820 -0.017 0.000 1.883 399 A HA -0.232 4.088 4.320 0.000 0.000 0.217 399 A C 2.210 179.788 177.584 -0.011 0.000 1.186 399 A CA 2.776 54.805 52.037 -0.013 0.000 0.624 399 A CB -1.763 17.233 19.000 -0.008 0.000 0.822 399 A HN 0.729 nan 8.150 nan 0.000 0.444 400 D N -0.447 119.947 120.400 -0.009 0.000 2.123 400 D HA 0.046 4.686 4.640 0.000 0.000 0.196 400 D C 2.260 178.553 176.300 -0.011 0.000 0.992 400 D CA 2.696 56.692 54.000 -0.007 0.000 0.833 400 D CB -0.853 39.944 40.800 -0.006 0.000 0.954 400 D HN 0.809 nan 8.370 nan 0.000 0.455 401 A N 0.769 123.577 122.820 -0.021 0.000 1.869 401 A HA -0.231 4.089 4.320 0.000 0.000 0.218 401 A C 2.219 179.781 177.584 -0.036 0.000 1.203 401 A CA 2.432 54.449 52.037 -0.033 0.000 0.638 401 A CB -0.595 18.379 19.000 -0.043 0.000 0.831 401 A HN 0.505 nan 8.150 nan 0.000 0.450 402 K N -0.880 119.500 120.400 -0.033 0.000 2.020 402 K HA -0.163 4.157 4.320 0.000 0.000 0.212 402 K C 2.400 178.998 176.600 -0.003 0.000 1.050 402 K CA 1.966 58.235 56.287 -0.029 0.000 0.929 402 K CB -0.475 32.010 32.500 -0.025 0.000 0.714 402 K HN 0.628 nan 8.250 nan 0.000 0.443 403 E N 0.898 121.100 120.200 0.004 0.000 2.160 403 E HA -0.264 4.086 4.350 0.000 0.000 0.195 403 E C 1.769 178.386 176.600 0.028 0.000 0.991 403 E CA 1.892 58.303 56.400 0.018 0.000 0.810 403 E CB -1.689 28.020 29.700 0.014 0.000 0.742 403 E HN 0.653 nan 8.360 nan 0.000 0.466 404 N N 0.252 118.963 118.700 0.018 0.000 2.171 404 N HA 0.079 4.819 4.740 0.000 0.000 0.184 404 N C 2.241 177.778 175.510 0.045 0.000 1.021 404 N CA 1.459 54.525 53.050 0.026 0.000 0.854 404 N CB -0.442 38.050 38.487 0.009 0.000 0.994 404 N HN 0.373 nan 8.380 nan 0.000 0.426 405 L N 0.563 121.804 121.223 0.029 0.000 2.056 405 L HA 0.004 4.344 4.340 0.000 0.000 0.207 405 L C 3.290 180.274 176.870 0.190 0.000 1.078 405 L CA 2.136 57.021 54.840 0.076 0.000 0.749 405 L CB -0.681 41.403 42.059 0.041 0.000 0.901 405 L HN 0.554 nan 8.230 nan 0.000 0.433 406 K N 0.343 120.828 120.400 0.142 0.000 2.032 406 K HA -0.073 4.247 4.320 0.000 0.000 0.209 406 K C 2.297 178.964 176.600 0.112 0.000 1.048 406 K CA 2.197 58.569 56.287 0.141 0.000 0.927 406 K CB -1.897 30.660 32.500 0.096 0.000 0.712 406 K HN 0.294 nan 8.250 nan 0.000 0.441 407 V N 0.644 120.612 119.914 0.090 0.000 2.237 407 V HA -0.053 4.067 4.120 0.000 0.000 0.245 407 V C 2.857 179.009 176.094 0.097 0.000 1.046 407 V CA 3.819 66.164 62.300 0.075 0.000 1.007 407 V CB -1.420 30.438 31.823 0.059 0.000 0.638 407 V HN 0.708 nan 8.190 nan 0.000 0.445 408 S N -1.092 114.699 115.700 0.152 0.000 2.343 408 S HA -0.153 4.317 4.470 0.000 0.000 0.212 408 S C 1.825 176.583 174.600 0.264 0.000 1.033 408 S CA 1.634 59.974 58.200 0.233 0.000 1.004 408 S CB -0.737 62.686 63.200 0.371 0.000 0.977 408 S HN 0.705 nan 8.310 nan 0.000 0.427 409 Y N 2.064 122.358 120.300 -0.011 0.000 2.496 409 Y HA 0.330 4.880 4.550 0.000 0.000 0.313 409 Y C 1.414 177.163 175.900 -0.252 0.000 1.184 409 Y CA -0.056 57.959 58.100 -0.142 0.000 1.275 409 Y CB -1.065 37.296 38.460 -0.165 0.000 1.103 409 Y HN 0.569 nan 8.280 nan 0.000 0.513 410 D N 0.775 121.197 120.400 0.037 0.000 2.781 410 D HA -0.256 4.384 4.640 0.000 0.000 0.221 410 D C -0.077 176.207 176.300 -0.027 0.000 1.224 410 D CA 0.566 54.571 54.000 0.008 0.000 0.625 410 D CB -2.083 38.703 40.800 -0.024 0.000 0.987 410 D HN 0.275 nan 8.370 nan 0.000 0.402 411 F N -0.015 119.979 119.950 0.073 0.000 2.399 411 F HA 0.538 5.066 4.527 0.000 0.000 0.313 411 F C 1.947 177.773 175.800 0.043 0.000 1.202 411 F CA 0.353 58.378 58.000 0.041 0.000 1.192 411 F CB 1.266 40.273 39.000 0.013 0.000 1.256 411 F HN 0.398 nan 8.300 nan 0.000 0.558 412 T N -1.826 112.910 114.554 0.303 0.000 2.865 412 T HA 0.225 4.575 4.350 0.000 0.000 0.302 412 T C 0.977 175.767 174.700 0.150 0.000 1.078 412 T CA -0.157 62.072 62.100 0.215 0.000 0.942 412 T CB 0.919 69.978 68.868 0.319 0.000 1.387 412 T HN 0.571 nan 8.240 nan 0.000 0.557 413 E N 0.593 120.862 120.200 0.115 0.000 2.016 413 E HA 0.001 4.351 4.350 0.000 0.000 0.190 413 E C 2.632 179.259 176.600 0.045 0.000 0.985 413 E CA 2.172 58.611 56.400 0.065 0.000 0.802 413 E CB -1.174 28.555 29.700 0.048 0.000 0.762 413 E HN 0.839 nan 8.360 nan 0.000 0.448 414 E N 0.953 121.193 120.200 0.066 0.000 2.110 414 E HA -0.236 4.114 4.350 0.000 0.000 0.193 414 E C 2.054 178.655 176.600 0.002 0.000 0.988 414 E CA 1.636 58.062 56.400 0.043 0.000 0.804 414 E CB -0.900 28.846 29.700 0.076 0.000 0.745 414 E HN 0.540 nan 8.360 nan 0.000 0.458 415 Q N -0.625 119.181 119.800 0.009 0.000 2.096 415 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 415 Q C 2.657 178.536 176.000 -0.203 0.000 0.982 415 Q CA 1.570 57.310 55.803 -0.105 0.000 0.850 415 Q CB -0.317 28.391 28.738 -0.050 0.000 0.901 415 Q HN 0.628 nan 8.270 nan 0.000 0.422 416 A N 1.135 123.871 122.820 -0.139 0.000 1.851 416 A HA -0.282 4.038 4.320 0.000 0.000 0.216 416 A C 2.191 179.691 177.584 -0.141 0.000 1.195 416 A CA 2.286 54.222 52.037 -0.169 0.000 0.622 416 A CB -1.362 17.598 19.000 -0.067 0.000 0.831 416 A HN 0.520 nan 8.150 nan 0.000 0.444 417 E N -0.379 119.770 120.200 -0.085 0.000 2.070 417 E HA -0.104 4.247 4.350 0.000 0.000 0.197 417 E C 2.338 178.881 176.600 -0.096 0.000 1.004 417 E CA 2.543 58.899 56.400 -0.073 0.000 0.805 417 E CB -1.310 28.364 29.700 -0.043 0.000 0.744 417 E HN 1.114 nan 8.360 nan 0.000 0.451 418 A N 0.560 123.316 122.820 -0.106 0.000 1.877 418 A HA -0.021 4.299 4.320 0.000 0.000 0.216 418 A C 2.548 180.040 177.584 -0.154 0.000 1.186 418 A CA 1.745 53.712 52.037 -0.116 0.000 0.620 418 A CB -0.474 18.460 19.000 -0.109 0.000 0.822 418 A HN 0.569 nan 8.150 nan 0.000 0.443 419 I N -0.654 119.786 120.570 -0.218 0.000 2.142 419 I HA -0.199 3.971 4.170 0.000 0.000 0.240 419 I C 2.314 178.319 176.117 -0.185 0.000 1.078 419 I CA 1.180 62.334 61.300 -0.245 0.000 1.343 419 I CB -0.691 37.079 38.000 -0.384 0.000 1.046 419 I HN 0.127 nan 8.210 nan 0.000 0.405 420 V N 1.325 121.139 119.914 -0.167 0.000 2.343 420 V HA -0.271 3.849 4.120 0.000 0.000 0.247 420 V C 2.702 178.735 176.094 -0.101 0.000 1.051 420 V CA 2.654 64.879 62.300 -0.125 0.000 1.036 420 V CB -1.138 30.623 31.823 -0.104 0.000 0.654 420 V HN 0.663 nan 8.190 nan 0.000 0.451 421 T N -2.150 112.347 114.554 -0.095 0.000 3.055 421 T HA 0.095 4.445 4.350 0.000 0.000 0.265 421 T C 0.769 175.412 174.700 -0.095 0.000 1.111 421 T CA -0.038 62.014 62.100 -0.080 0.000 1.118 421 T CB -0.603 68.226 68.868 -0.065 0.000 0.909 421 T HN 0.262 nan 8.240 nan 0.000 0.501 422 L N 2.586 123.738 121.223 -0.118 0.000 2.693 422 L HA -0.059 4.281 4.340 0.000 0.000 0.292 422 L C 1.151 177.926 176.870 -0.158 0.000 1.243 422 L CA 0.111 54.862 54.840 -0.148 0.000 0.903 422 L CB 0.060 42.026 42.059 -0.155 0.000 1.160 422 L HN 0.434 nan 8.230 nan 0.000 0.496 423 Q N 2.998 122.668 119.800 -0.217 0.000 2.492 423 Q HA 0.136 4.476 4.340 0.000 0.000 0.184 423 Q C 1.003 176.860 176.000 -0.237 0.000 1.126 423 Q CA -0.535 55.142 55.803 -0.210 0.000 1.196 423 Q CB 0.577 29.170 28.738 -0.243 0.000 1.240 423 Q HN 0.604 nan 8.270 nan 0.000 0.651 424 L N -0.749 120.375 121.223 -0.166 0.000 2.221 424 L HA -0.072 4.268 4.340 0.000 0.000 0.202 424 L C 2.371 179.189 176.870 -0.088 0.000 1.074 424 L CA 0.446 55.231 54.840 -0.093 0.000 0.795 424 L CB -0.217 41.837 42.059 -0.007 0.000 0.960 424 L HN 0.702 nan 8.230 nan 0.000 0.458 425 Y N -1.158 119.133 120.300 -0.015 0.000 2.569 425 Y HA -0.085 4.465 4.550 0.000 0.000 0.293 425 Y C 2.276 178.167 175.900 -0.014 0.000 1.144 425 Y CA 0.279 58.371 58.100 -0.013 0.000 1.321 425 Y CB -0.703 37.751 38.460 -0.011 0.000 0.982 425 Y HN -0.056 nan 8.280 nan 0.000 0.558 426 R N 1.184 121.372 120.500 -0.520 0.000 2.152 426 R HA -0.032 4.308 4.340 0.000 0.000 0.232 426 R C 2.000 178.225 176.300 -0.126 0.000 1.117 426 R CA 0.948 56.847 56.100 -0.336 0.000 0.981 426 R CB -0.737 29.331 30.300 -0.386 0.000 0.870 426 R HN 0.526 nan 8.270 nan 0.000 0.451 427 L N -0.275 120.890 121.223 -0.095 0.000 2.275 427 L HA -0.096 4.244 4.340 0.000 0.000 0.215 427 L C 2.138 179.005 176.870 -0.005 0.000 1.119 427 L CA 1.038 55.852 54.840 -0.044 0.000 0.790 427 L CB -0.637 41.400 42.059 -0.037 0.000 0.919 427 L HN 0.132 nan 8.230 nan 0.000 0.443 428 T N -0.076 114.493 114.554 0.025 0.000 2.849 428 T HA -0.150 4.200 4.350 0.000 0.000 0.270 428 T C 1.045 175.767 174.700 0.038 0.000 1.066 428 T CA 1.007 63.137 62.100 0.050 0.000 1.130 428 T CB -0.287 68.641 68.868 0.101 0.000 0.864 428 T HN 0.180 nan 8.240 nan 0.000 0.481 429 N N 1.479 120.195 118.700 0.028 0.000 3.044 429 N HA 0.273 5.013 4.740 0.000 0.000 0.254 429 N C -0.626 174.885 175.510 0.002 0.000 1.253 429 N CA -0.081 52.980 53.050 0.020 0.000 0.944 429 N CB 0.281 38.786 38.487 0.029 0.000 1.217 429 N HN 0.224 nan 8.380 nan 0.000 0.498 430 T N 0.420 114.976 114.554 0.004 0.000 2.832 430 T HA 0.397 4.747 4.350 0.000 0.000 0.313 430 T C -0.577 174.127 174.700 0.005 0.000 1.035 430 T CA -0.521 61.580 62.100 0.001 0.000 0.950 430 T CB 0.021 68.890 68.868 0.002 0.000 0.984 430 T HN 0.322 nan 8.240 nan 0.000 0.486 431 D N 3.127 123.529 120.400 0.004 0.000 2.826 431 D HA 0.178 4.818 4.640 0.000 0.000 0.239 431 D C 1.047 177.351 176.300 0.006 0.000 1.329 431 D CA -0.389 53.615 54.000 0.006 0.000 0.854 431 D CB 0.336 41.140 40.800 0.008 0.000 1.494 431 D HN 0.138 nan 8.370 nan 0.000 0.540 432 V N 1.285 121.203 119.914 0.007 0.000 2.613 432 V HA -0.268 3.852 4.120 0.000 0.000 0.259 432 V C 2.286 178.383 176.094 0.006 0.000 1.099 432 V CA 1.733 64.038 62.300 0.008 0.000 1.115 432 V CB -0.381 31.449 31.823 0.011 0.000 0.686 432 V HN 0.516 nan 8.190 nan 0.000 0.481 433 V N -0.121 119.797 119.914 0.006 0.000 2.255 433 V HA -0.252 3.868 4.120 0.000 0.000 0.247 433 V C 2.357 178.454 176.094 0.005 0.000 1.051 433 V CA 2.239 64.543 62.300 0.006 0.000 1.018 433 V CB -0.591 31.235 31.823 0.006 0.000 0.641 433 V HN 0.487 nan 8.190 nan 0.000 0.445 434 V N -0.089 119.828 119.914 0.005 0.000 2.287 434 V HA -0.274 3.847 4.120 0.000 0.000 0.248 434 V C 2.343 178.439 176.094 0.003 0.000 1.053 434 V CA 1.982 64.285 62.300 0.005 0.000 1.027 434 V CB -0.926 30.900 31.823 0.006 0.000 0.646 434 V HN 0.426 nan 8.190 nan 0.000 0.447 435 L N 0.147 121.371 121.223 0.002 0.000 2.042 435 L HA -0.266 4.074 4.340 0.000 0.000 0.210 435 L C 3.236 180.107 176.870 0.002 0.000 1.076 435 L CA 2.290 57.130 54.840 -0.000 0.000 0.749 435 L CB -1.389 40.669 42.059 -0.002 0.000 0.893 435 L HN 0.536 nan 8.230 nan 0.000 0.432 436 Q N 0.574 120.376 119.800 0.004 0.000 2.135 436 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 436 Q C 1.974 177.976 176.000 0.004 0.000 0.981 436 Q CA 2.029 57.834 55.803 0.004 0.000 0.856 436 Q CB -0.840 27.901 28.738 0.005 0.000 0.902 436 Q HN 0.607 nan 8.270 nan 0.000 0.425 437 E N -0.298 119.905 120.200 0.004 0.000 2.038 437 E HA -0.128 4.222 4.350 0.000 0.000 0.195 437 E C 2.542 179.144 176.600 0.003 0.000 1.000 437 E CA 1.777 58.179 56.400 0.004 0.000 0.803 437 E CB -0.048 29.654 29.700 0.004 0.000 0.750 437 E HN 0.809 nan 8.360 nan 0.000 0.448 438 E N 1.242 121.443 120.200 0.003 0.000 2.077 438 E HA -0.274 4.076 4.350 0.000 0.000 0.193 438 E C 1.767 178.368 176.600 0.002 0.000 0.989 438 E CA 1.539 57.940 56.400 0.002 0.000 0.800 438 E CB -0.771 28.930 29.700 0.000 0.000 0.746 438 E HN 0.430 nan 8.360 nan 0.000 0.452 439 E N -0.154 120.048 120.200 0.002 0.000 2.058 439 E HA -0.147 4.203 4.350 0.000 0.000 0.194 439 E C 2.417 179.020 176.600 0.004 0.000 0.997 439 E CA 1.182 57.584 56.400 0.004 0.000 0.801 439 E CB -0.302 29.401 29.700 0.005 0.000 0.746 439 E HN 0.492 nan 8.360 nan 0.000 0.450 440 A N 1.419 124.241 122.820 0.004 0.000 1.865 440 A HA -0.260 4.060 4.320 0.000 0.000 0.217 440 A C 2.107 179.693 177.584 0.002 0.000 1.191 440 A CA 1.780 53.819 52.037 0.003 0.000 0.623 440 A CB -0.719 18.283 19.000 0.003 0.000 0.826 440 A HN 0.398 nan 8.150 nan 0.000 0.444 441 E N -0.303 119.898 120.200 0.002 0.000 2.049 441 E HA -0.204 4.146 4.350 0.000 0.000 0.198 441 E C 2.072 178.672 176.600 0.000 0.000 1.007 441 E CA 1.475 57.876 56.400 0.002 0.000 0.809 441 E CB -0.251 29.450 29.700 0.002 0.000 0.749 441 E HN 0.644 nan 8.360 nan 0.000 0.450 442 L N -0.163 121.060 121.223 -0.000 0.000 1.994 442 L HA -0.206 4.134 4.340 0.000 0.000 0.208 442 L C 2.843 179.712 176.870 -0.002 0.000 1.071 442 L CA 1.330 56.169 54.840 -0.002 0.000 0.745 442 L CB -0.542 41.517 42.059 -0.001 0.000 0.892 442 L HN 0.099 nan 8.230 nan 0.000 0.431 443 R N 0.143 120.644 120.500 0.001 0.000 2.091 443 R HA -0.206 4.134 4.340 0.000 0.000 0.238 443 R C 2.613 178.912 176.300 -0.001 0.000 1.136 443 R CA 2.091 58.191 56.100 0.001 0.000 0.959 443 R CB -0.413 29.889 30.300 0.003 0.000 0.856 443 R HN 0.489 nan 8.270 nan 0.000 0.437 444 E N 0.587 120.786 120.200 -0.001 0.000 2.077 444 E HA -0.238 4.113 4.350 0.000 0.000 0.193 444 E C 2.112 178.711 176.600 -0.002 0.000 0.989 444 E CA 2.045 58.444 56.400 -0.001 0.000 0.800 444 E CB -0.926 28.774 29.700 0.000 0.000 0.746 444 E HN 0.622 nan 8.360 nan 0.000 0.452 445 K N 0.661 121.059 120.400 -0.003 0.000 2.026 445 K HA 0.045 4.365 4.320 0.000 0.000 0.208 445 K C 2.347 178.943 176.600 -0.008 0.000 1.048 445 K CA 1.422 57.706 56.287 -0.005 0.000 0.929 445 K CB -0.876 31.621 32.500 -0.005 0.000 0.713 445 K HN 0.540 nan 8.250 nan 0.000 0.439 446 I N 0.710 121.275 120.570 -0.009 0.000 2.127 446 I HA -0.275 3.895 4.170 0.000 0.000 0.241 446 I C 3.033 179.144 176.117 -0.010 0.000 1.075 446 I CA 1.409 62.702 61.300 -0.012 0.000 1.334 446 I CB -0.434 37.559 38.000 -0.012 0.000 1.040 446 I HN 0.427 nan 8.210 nan 0.000 0.405 447 A N 0.350 123.165 122.820 -0.008 0.000 1.933 447 A HA -0.261 4.059 4.320 0.000 0.000 0.218 447 A C 2.641 180.220 177.584 -0.007 0.000 1.175 447 A CA 2.157 54.189 52.037 -0.007 0.000 0.628 447 A CB -0.764 18.233 19.000 -0.005 0.000 0.814 447 A HN 0.411 nan 8.150 nan 0.000 0.444 448 M N -0.019 119.577 119.600 -0.007 0.000 2.065 448 M HA -0.088 4.392 4.480 0.000 0.000 0.259 448 M C 2.221 178.515 176.300 -0.010 0.000 1.069 448 M CA 2.216 57.512 55.300 -0.007 0.000 1.110 448 M CB -1.669 30.928 32.600 -0.005 0.000 1.328 448 M HN 0.528 nan 8.290 nan 0.000 0.405 449 L N 0.606 121.822 121.223 -0.011 0.000 2.017 449 L HA -0.092 4.248 4.340 0.000 0.000 0.208 449 L C 3.118 179.977 176.870 -0.017 0.000 1.073 449 L CA 1.736 56.567 54.840 -0.014 0.000 0.745 449 L CB -1.343 40.708 42.059 -0.013 0.000 0.894 449 L HN 0.610 nan 8.230 nan 0.000 0.432 450 A N 0.029 122.839 122.820 -0.015 0.000 1.948 450 A HA -0.244 4.076 4.320 0.000 0.000 0.220 450 A C 2.507 180.082 177.584 -0.016 0.000 1.177 450 A CA 1.920 53.947 52.037 -0.016 0.000 0.636 450 A CB -0.705 18.287 19.000 -0.013 0.000 0.815 450 A HN 0.457 nan 8.150 nan 0.000 0.449 451 A N 0.582 123.393 122.820 -0.014 0.000 1.834 451 A HA -0.167 4.153 4.320 0.000 0.000 0.216 451 A C 2.078 179.650 177.584 -0.019 0.000 1.203 451 A CA 1.712 53.741 52.037 -0.013 0.000 0.621 451 A CB -0.923 18.071 19.000 -0.010 0.000 0.841 451 A HN 0.568 nan 8.150 nan 0.000 0.446 452 I N -0.394 120.161 120.570 -0.025 0.000 2.143 452 I HA -0.345 3.825 4.170 0.000 0.000 0.245 452 I C 2.425 178.513 176.117 -0.049 0.000 1.068 452 I CA 1.840 63.116 61.300 -0.040 0.000 1.326 452 I CB -0.667 37.305 38.000 -0.046 0.000 1.028 452 I HN 0.329 nan 8.210 nan 0.000 0.412 453 I N 0.750 121.296 120.570 -0.040 0.000 2.151 453 I HA -0.217 3.953 4.170 0.000 0.000 0.243 453 I C 1.817 177.913 176.117 -0.035 0.000 1.080 453 I CA 1.857 63.133 61.300 -0.040 0.000 1.339 453 I CB -0.382 37.601 38.000 -0.029 0.000 1.039 453 I HN 0.328 nan 8.210 nan 0.000 0.409 454 G N -0.734 108.051 108.800 -0.024 0.000 4.547 454 G HA2 0.378 4.338 3.960 0.000 0.000 0.301 454 G HA3 0.378 4.338 3.960 0.000 0.000 0.301 454 G C -0.157 174.737 174.900 -0.009 0.000 1.240 454 G CA 0.489 45.580 45.100 -0.016 0.000 0.970 454 G HN 0.383 nan 8.290 nan 0.000 0.574 455 D N -0.120 120.274 120.400 -0.009 0.000 2.692 455 D HA 0.338 4.978 4.640 0.000 0.000 0.290 455 D C 1.094 177.408 176.300 0.023 0.000 1.455 455 D CA 0.250 54.252 54.000 0.003 0.000 0.796 455 D CB -0.219 40.580 40.800 -0.002 0.000 1.131 455 D HN 0.182 nan 8.370 nan 0.000 0.467 456 E N 0.377 120.599 120.200 0.036 0.000 2.532 456 E HA -0.375 3.975 4.350 0.000 0.000 0.249 456 E C 2.006 178.737 176.600 0.219 0.000 1.129 456 E CA 2.396 58.856 56.400 0.101 0.000 1.173 456 E CB 0.011 29.803 29.700 0.154 0.000 1.007 456 E HN 0.386 nan 8.360 nan 0.000 0.460 457 R N -0.944 119.649 120.500 0.157 0.000 2.090 457 R HA 0.009 4.349 4.340 0.000 0.000 0.228 457 R C 2.436 178.802 176.300 0.110 0.000 1.110 457 R CA 2.275 58.471 56.100 0.160 0.000 0.973 457 R CB -1.366 28.966 30.300 0.054 0.000 0.869 457 R HN 0.512 nan 8.270 nan 0.000 0.440 458 T N 0.615 115.199 114.554 0.051 0.000 2.759 458 T HA -0.186 4.164 4.350 0.000 0.000 0.269 458 T C 1.680 176.379 174.700 -0.001 0.000 1.042 458 T CA 1.871 63.983 62.100 0.020 0.000 1.140 458 T CB -0.285 68.585 68.868 0.003 0.000 0.864 458 T HN 0.089 nan 8.240 nan 0.000 0.455 459 M N -0.316 119.264 119.600 -0.034 0.000 2.067 459 M HA -0.056 4.424 4.480 0.000 0.000 0.260 459 M C 2.120 178.321 176.300 -0.165 0.000 1.069 459 M CA 1.764 56.979 55.300 -0.141 0.000 1.117 459 M CB -0.750 31.694 32.600 -0.259 0.000 1.334 459 M HN 0.513 nan 8.290 nan 0.000 0.407 460 Y N 1.089 121.367 120.300 -0.038 0.000 2.224 460 Y HA -0.239 4.311 4.550 0.000 0.000 0.289 460 Y C 2.291 178.173 175.900 -0.030 0.000 1.146 460 Y CA 1.736 59.813 58.100 -0.039 0.000 1.182 460 Y CB -0.949 37.484 38.460 -0.045 0.000 0.983 460 Y HN 0.409 nan 8.280 nan 0.000 0.524 461 N N 0.184 118.953 118.700 0.115 0.000 2.043 461 N HA -0.206 4.535 4.740 0.000 0.000 0.193 461 N C 2.040 177.570 175.510 0.033 0.000 1.037 461 N CA 1.154 54.240 53.050 0.059 0.000 0.851 461 N CB -0.911 37.599 38.487 0.038 0.000 1.027 461 N HN 0.326 nan 8.380 nan 0.000 0.422 462 L N 0.498 121.726 121.223 0.009 0.000 2.043 462 L HA -0.200 4.140 4.340 0.000 0.000 0.212 462 L C 2.361 179.230 176.870 -0.001 0.000 1.075 462 L CA 1.179 56.016 54.840 -0.005 0.000 0.752 462 L CB -0.161 41.881 42.059 -0.029 0.000 0.891 462 L HN 0.249 nan 8.230 nan 0.000 0.432 463 M N -0.260 119.332 119.600 -0.014 0.000 2.073 463 M HA -0.315 4.165 4.480 0.000 0.000 0.258 463 M C 2.697 179.026 176.300 0.048 0.000 1.070 463 M CA 2.884 58.186 55.300 0.002 0.000 1.103 463 M CB -0.298 32.298 32.600 -0.008 0.000 1.321 463 M HN 0.264 nan 8.290 nan 0.000 0.405 464 K N 0.583 121.018 120.400 0.059 0.000 2.032 464 K HA -0.189 4.131 4.320 0.000 0.000 0.209 464 K C 2.042 178.674 176.600 0.054 0.000 1.048 464 K CA 2.584 58.907 56.287 0.059 0.000 0.927 464 K CB -1.801 30.730 32.500 0.050 0.000 0.712 464 K HN 0.605 nan 8.250 nan 0.000 0.441 465 K N 1.531 121.958 120.400 0.045 0.000 1.978 465 K HA -0.202 4.118 4.320 0.000 0.000 0.214 465 K C 2.234 178.869 176.600 0.060 0.000 1.049 465 K CA 1.968 58.282 56.287 0.045 0.000 0.939 465 K CB -1.022 31.498 32.500 0.033 0.000 0.721 465 K HN 0.797 nan 8.250 nan 0.000 0.441 466 E N 0.362 120.598 120.200 0.059 0.000 2.097 466 E HA -0.161 4.189 4.350 0.000 0.000 0.196 466 E C 2.237 178.909 176.600 0.119 0.000 1.000 466 E CA 1.307 57.756 56.400 0.083 0.000 0.804 466 E CB -0.332 29.407 29.700 0.065 0.000 0.740 466 E HN 0.451 nan 8.360 nan 0.000 0.454 467 L N 0.632 121.923 121.223 0.113 0.000 2.012 467 L HA -0.211 4.129 4.340 0.000 0.000 0.210 467 L C 2.700 179.635 176.870 0.109 0.000 1.073 467 L CA 1.226 56.145 54.840 0.132 0.000 0.748 467 L CB -0.281 41.853 42.059 0.125 0.000 0.891 467 L HN 0.112 nan 8.230 nan 0.000 0.431 468 R N -0.164 120.386 120.500 0.083 0.000 2.081 468 R HA -0.192 4.148 4.340 0.000 0.000 0.235 468 R C 2.412 178.754 176.300 0.071 0.000 1.131 468 R CA 1.724 57.864 56.100 0.068 0.000 0.960 468 R CB -0.691 29.642 30.300 0.054 0.000 0.856 468 R HN 0.496 nan 8.270 nan 0.000 0.436 469 E N 0.826 121.077 120.200 0.084 0.000 2.085 469 E HA -0.129 4.221 4.350 0.000 0.000 0.194 469 E C 2.096 178.768 176.600 0.120 0.000 0.994 469 E CA 1.632 58.087 56.400 0.092 0.000 0.801 469 E CB -0.855 28.908 29.700 0.105 0.000 0.743 469 E HN 0.157 nan 8.360 nan 0.000 0.453 470 V N 0.868 120.885 119.914 0.172 0.000 2.358 470 V HA -0.161 3.959 4.120 0.000 0.000 0.246 470 V C 3.067 179.239 176.094 0.130 0.000 1.047 470 V CA 2.692 65.117 62.300 0.207 0.000 1.035 470 V CB -0.650 31.317 31.823 0.241 0.000 0.658 470 V HN 0.783 nan 8.190 nan 0.000 0.452 471 K N 0.381 120.831 120.400 0.084 0.000 2.026 471 K HA -0.247 4.073 4.320 0.000 0.000 0.208 471 K C 2.338 178.948 176.600 0.016 0.000 1.048 471 K CA 2.404 58.719 56.287 0.046 0.000 0.929 471 K CB -1.248 31.279 32.500 0.045 0.000 0.713 471 K HN 0.591 nan 8.250 nan 0.000 0.439 472 K N 1.110 121.516 120.400 0.009 0.000 2.032 472 K HA -0.150 4.170 4.320 0.000 0.000 0.209 472 K C 2.452 178.995 176.600 -0.095 0.000 1.048 472 K CA 2.287 58.558 56.287 -0.027 0.000 0.927 472 K CB -1.107 31.384 32.500 -0.015 0.000 0.712 472 K HN 0.455 nan 8.250 nan 0.000 0.441 473 K N -0.748 119.563 120.400 -0.149 0.000 1.978 473 K HA -0.019 4.301 4.320 0.000 0.000 0.214 473 K C 2.013 178.298 176.600 -0.526 0.000 1.049 473 K CA 1.914 57.952 56.287 -0.415 0.000 0.939 473 K CB -0.689 31.432 32.500 -0.632 0.000 0.721 473 K HN 0.610 nan 8.250 nan 0.000 0.441 474 F N 0.444 120.254 119.950 -0.233 0.000 2.765 474 F HA 0.447 4.974 4.527 0.000 0.000 0.302 474 F C 0.972 176.659 175.800 -0.188 0.000 1.111 474 F CA -0.084 57.760 58.000 -0.261 0.000 1.359 474 F CB -0.222 38.530 39.000 -0.414 0.000 1.097 474 F HN 0.138 nan 8.300 nan 0.000 0.577 475 A N 0.689 123.502 122.820 -0.011 0.000 2.462 475 A HA 0.525 4.845 4.320 0.000 0.000 0.243 475 A C 0.384 177.956 177.584 -0.021 0.000 1.076 475 A CA 0.186 52.215 52.037 -0.013 0.000 0.773 475 A CB -0.153 18.841 19.000 -0.010 0.000 1.010 475 A HN 0.241 nan 8.150 nan 0.000 0.493 476 T N 1.201 115.746 114.554 -0.015 0.000 2.900 476 T HA 0.639 4.989 4.350 0.000 0.000 0.303 476 T C -2.928 171.767 174.700 -0.009 0.000 1.142 476 T CA -1.376 60.717 62.100 -0.013 0.000 1.007 476 T CB 1.114 69.975 68.868 -0.011 0.000 1.156 476 T HN 0.444 nan 8.240 nan 0.000 0.490 477 P HA 0.153 nan 4.420 nan 0.000 0.270 477 P C 0.032 177.329 177.300 -0.005 0.000 1.216 477 P CA -0.412 62.685 63.100 -0.004 0.000 0.788 477 P CB 0.465 32.164 31.700 -0.001 0.000 0.883 478 R N 0.147 120.643 120.500 -0.006 0.000 2.594 478 R HA 0.296 4.636 4.340 0.000 0.000 0.272 478 R C 1.140 177.438 176.300 -0.004 0.000 1.074 478 R CA -0.046 56.047 56.100 -0.011 0.000 1.105 478 R CB 0.052 30.345 30.300 -0.012 0.000 1.008 478 R HN 0.365 nan 8.270 nan 0.000 0.472 479 L N 0.763 121.983 121.223 -0.006 0.000 2.467 479 L HA 0.327 4.667 4.340 0.000 0.000 0.213 479 L C 1.266 178.149 176.870 0.021 0.000 1.053 479 L CA 1.429 56.277 54.840 0.013 0.000 0.847 479 L CB -1.177 40.896 42.059 0.023 0.000 1.075 479 L HN 0.780 nan 8.230 nan 0.000 0.479 480 S N 0.174 115.877 115.700 0.004 0.000 2.541 480 S HA 0.641 5.111 4.470 0.000 0.000 0.283 480 S C 0.475 175.076 174.600 0.001 0.000 1.196 480 S CA 0.017 58.228 58.200 0.018 0.000 1.062 480 S CB 0.392 63.591 63.200 -0.001 0.000 1.009 480 S HN 1.194 nan 8.310 nan 0.000 0.502 481 S N 1.758 117.468 115.700 0.017 0.000 2.621 481 S HA 0.854 5.324 4.470 0.000 0.000 0.302 481 S C -0.733 173.869 174.600 0.003 0.000 1.093 481 S CA -0.711 57.493 58.200 0.007 0.000 1.017 481 S CB 0.626 63.834 63.200 0.013 0.000 1.077 481 S HN 0.608 nan 8.310 nan 0.000 0.517 482 L N 1.229 122.448 121.223 -0.006 0.000 2.325 482 L HA 0.843 5.183 4.340 0.000 0.000 0.281 482 L C 0.393 177.256 176.870 -0.013 0.000 1.004 482 L CA -0.468 54.364 54.840 -0.012 0.000 0.823 482 L CB 1.044 43.091 42.059 -0.020 0.000 1.236 482 L HN 1.004 nan 8.230 nan 0.000 0.415 483 E N 0.000 120.192 120.200 -0.014 0.000 2.725 483 E HA 0.000 4.350 4.350 0.000 0.000 0.291 483 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 483 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440