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 1oyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQAEVLNLE SGAKQVLQET FGYQQFRPGQ EEIIDTVLSG RDCLVVMPTG DATA SEQUENCE GGKSLCYQIP ALLLNGLTVV VSPLISLMKD QVDQLQANGV AAACLNSTQT DATA SEQUENCE REQQLEVMTG CRTGQIRLLY IAPERLMLDN FLEHLAHWNP VLLAVDEAHC DATA SEQUENCE ISQWGHDFRP EYAALGQLRQ RFPTLPFMAL TATADDTTRQ DIVRLLGLND DATA SEQUENCE PLIQISSFDR PNIRYMLMEK FKPLDQLMRY VQEQRGKSGI IYCNSRAKVE DATA SEQUENCE DTAARLQSKG ISAAAYHAGL ENNVRADVQE KFQRDDLQIV VATVAXXXXI DATA SEQUENCE NKPNVRFVVH FDIPRNIESY YQETGRAGRD GLPAEAMLFY DPADMAWLRR DATA SEQUENCE CLEEKPQGQL QDIERHKLNA MGAFAEAQTC RRLVLLNYFG EGRQEPCGNC DATA SEQUENCE DICLDPPKQY DGSTDAQIAL STIGRVNQRF GMGYVVEVIR GANNQRIRDY DATA SEQUENCE GHDKLKVYGM GRDKSHEHWV SVIRQLIHLG LVTQNIAQHS ALQLTEAARP DATA SEQUENCE VLRGESSLQL AVPRIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 1.547 124.374 122.820 0.012 0.000 3.009 2 A HA -0.197 4.135 4.320 0.019 0.000 0.264 2 A C -0.021 177.579 177.584 0.026 0.000 1.408 2 A CA 0.952 53.002 52.037 0.022 0.000 0.789 2 A CB -2.329 16.686 19.000 0.025 0.000 1.040 2 A HN 0.602 nan 8.150 nan 0.000 0.576 3 Q N -0.307 119.506 119.800 0.022 0.000 2.271 3 Q HA 0.618 4.970 4.340 0.019 0.000 0.258 3 Q C 0.429 176.444 176.000 0.026 0.000 0.936 3 Q CA 0.074 55.890 55.803 0.022 0.000 0.909 3 Q CB 1.714 30.462 28.738 0.016 0.000 1.253 3 Q HN 1.300 nan 8.270 nan 0.000 0.440 4 A N 2.895 125.732 122.820 0.029 0.000 2.548 4 A HA -0.057 4.275 4.320 0.019 0.000 0.247 4 A C 0.792 178.393 177.584 0.029 0.000 1.067 4 A CA 0.146 52.203 52.037 0.033 0.000 0.757 4 A CB 0.195 19.215 19.000 0.033 0.000 0.996 4 A HN 0.849 nan 8.150 nan 0.000 0.504 5 E N 1.614 121.834 120.200 0.033 0.000 2.158 5 E HA -0.003 4.358 4.350 0.019 0.000 0.191 5 E C 0.216 176.831 176.600 0.025 0.000 0.982 5 E CA 0.766 57.182 56.400 0.026 0.000 0.823 5 E CB -0.058 29.658 29.700 0.027 0.000 0.766 5 E HN 0.493 nan 8.360 nan 0.000 0.468 6 V N 1.008 120.941 119.914 0.032 0.000 2.994 6 V HA 0.122 4.253 4.120 0.019 0.000 0.318 6 V C 0.954 177.065 176.094 0.028 0.000 1.085 6 V CA -0.385 61.933 62.300 0.030 0.000 0.998 6 V CB 2.204 34.050 31.823 0.039 0.000 1.063 6 V HN 0.058 nan 8.190 nan 0.000 0.447 7 L N 1.438 122.676 121.223 0.024 0.000 2.189 7 L HA 0.311 4.663 4.340 0.019 0.000 0.199 7 L C 1.025 177.909 176.870 0.024 0.000 1.074 7 L CA 0.870 55.723 54.840 0.022 0.000 0.783 7 L CB 0.183 42.253 42.059 0.018 0.000 0.955 7 L HN 0.772 nan 8.230 nan 0.000 0.460 8 N N 0.225 118.941 118.700 0.027 0.000 2.462 8 N HA 0.160 4.911 4.740 0.019 0.000 0.242 8 N C 0.782 176.314 175.510 0.037 0.000 1.010 8 N CA -0.006 53.062 53.050 0.029 0.000 0.939 8 N CB 0.671 39.175 38.487 0.027 0.000 1.127 8 N HN 0.241 nan 8.380 nan 0.000 0.509 9 L N 1.347 122.593 121.223 0.037 0.000 2.042 9 L HA -0.167 4.185 4.340 0.019 0.000 0.210 9 L C 2.113 179.014 176.870 0.051 0.000 1.076 9 L CA 1.151 56.017 54.840 0.044 0.000 0.749 9 L CB -0.397 41.684 42.059 0.037 0.000 0.893 9 L HN 0.549 nan 8.230 nan 0.000 0.432 10 E N 1.071 121.298 120.200 0.044 0.000 2.023 10 E HA -0.237 4.124 4.350 0.019 0.000 0.196 10 E C 2.239 178.880 176.600 0.069 0.000 1.003 10 E CA 2.267 58.696 56.400 0.049 0.000 0.809 10 E CB -0.333 29.390 29.700 0.038 0.000 0.755 10 E HN 0.447 nan 8.360 nan 0.000 0.449 11 S N -0.936 114.800 115.700 0.060 0.000 2.522 11 S HA 0.090 4.572 4.470 0.019 0.000 0.227 11 S C 2.115 176.758 174.600 0.072 0.000 0.986 11 S CA 0.608 58.846 58.200 0.065 0.000 0.929 11 S CB -0.477 62.751 63.200 0.046 0.000 0.769 11 S HN 0.371 nan 8.310 nan 0.000 0.529 12 G N 1.986 110.829 108.800 0.072 0.000 2.446 12 G HA2 -0.022 3.949 3.960 0.019 0.000 0.217 12 G HA3 -0.022 3.949 3.960 0.019 0.000 0.217 12 G C 1.672 176.642 174.900 0.116 0.000 1.168 12 G CA 0.873 46.020 45.100 0.079 0.000 0.771 12 G HN 0.750 nan 8.290 nan 0.000 0.551 13 A N 1.350 124.262 122.820 0.154 0.000 1.859 13 A HA -0.172 4.160 4.320 0.019 0.000 0.218 13 A C 2.314 180.068 177.584 0.283 0.000 1.209 13 A CA 2.410 54.602 52.037 0.257 0.000 0.639 13 A CB -0.557 18.622 19.000 0.299 0.000 0.835 13 A HN 0.420 nan 8.150 nan 0.000 0.450 14 K N -0.637 119.901 120.400 0.231 0.000 2.148 14 K HA -0.148 4.184 4.320 0.019 0.000 0.204 14 K C 2.358 178.953 176.600 -0.008 0.000 1.050 14 K CA 1.182 57.471 56.287 0.004 0.000 0.942 14 K CB -0.201 32.305 32.500 0.010 0.000 0.724 14 K HN 0.680 nan 8.250 nan 0.000 0.446 15 Q N 1.193 121.018 119.800 0.042 0.000 2.029 15 Q HA -0.227 4.124 4.340 0.019 0.000 0.209 15 Q C 2.098 178.117 176.000 0.031 0.000 0.999 15 Q CA 2.383 58.202 55.803 0.026 0.000 0.857 15 Q CB -0.138 28.620 28.738 0.034 0.000 0.926 15 Q HN 0.174 nan 8.270 nan 0.000 0.415 16 V N 1.190 121.149 119.914 0.076 0.000 2.255 16 V HA -0.299 3.832 4.120 0.019 0.000 0.247 16 V C 2.473 178.665 176.094 0.162 0.000 1.051 16 V CA 1.744 64.113 62.300 0.114 0.000 1.018 16 V CB -0.914 31.021 31.823 0.186 0.000 0.641 16 V HN 0.426 nan 8.190 nan 0.000 0.445 17 L N -0.091 121.224 121.223 0.152 0.000 2.010 17 L HA -0.321 4.030 4.340 0.019 0.000 0.219 17 L C 2.526 179.435 176.870 0.064 0.000 1.077 17 L CA 2.300 57.203 54.840 0.105 0.000 0.773 17 L CB -0.589 41.312 42.059 -0.264 0.000 0.892 17 L HN 0.399 nan 8.230 nan 0.000 0.436 18 Q N -1.373 118.416 119.800 -0.019 0.000 2.061 18 Q HA -0.131 4.221 4.340 0.019 0.000 0.195 18 Q C 2.146 178.116 176.000 -0.050 0.000 0.967 18 Q CA 1.607 57.386 55.803 -0.039 0.000 0.829 18 Q CB -0.108 28.600 28.738 -0.049 0.000 0.900 18 Q HN 0.614 nan 8.270 nan 0.000 0.450 19 E N -0.398 119.777 120.200 -0.040 0.000 2.158 19 E HA -0.060 4.302 4.350 0.019 0.000 0.191 19 E C 1.581 178.114 176.600 -0.112 0.000 0.982 19 E CA 1.211 57.573 56.400 -0.063 0.000 0.823 19 E CB 0.282 29.956 29.700 -0.044 0.000 0.766 19 E HN 0.217 nan 8.360 nan 0.000 0.468 20 T N -0.190 114.287 114.554 -0.129 0.000 3.004 20 T HA 0.066 4.427 4.350 0.019 0.000 0.243 20 T C 0.988 175.386 174.700 -0.503 0.000 1.020 20 T CA 0.382 62.287 62.100 -0.325 0.000 1.145 20 T CB 0.010 68.662 68.868 -0.360 0.000 0.876 20 T HN 0.037 nan 8.240 nan 0.000 0.449 21 F N 1.006 120.860 119.950 -0.159 0.000 2.693 21 F HA 0.407 4.947 4.527 0.022 0.000 0.303 21 F C 1.882 177.319 175.800 -0.604 0.000 1.097 21 F CA -0.234 57.574 58.000 -0.321 0.000 1.330 21 F CB -0.201 38.671 39.000 -0.212 0.000 1.067 21 F HN 0.294 nan 8.300 nan 0.000 0.565 22 G N -0.415 108.224 108.800 -0.269 0.000 2.205 22 G HA2 -0.367 3.605 3.960 0.019 0.000 0.269 22 G HA3 -0.367 3.605 3.960 0.019 0.000 0.269 22 G C 0.200 174.975 174.900 -0.207 0.000 0.977 22 G CA 0.289 45.237 45.100 -0.254 0.000 0.652 22 G HN 0.302 nan 8.290 nan 0.000 0.539 23 Y N -0.493 119.818 120.300 0.017 0.000 2.281 23 Y HA 0.457 5.019 4.550 0.020 0.000 0.337 23 Y C 1.681 177.538 175.900 -0.071 0.000 1.304 23 Y CA -0.042 58.041 58.100 -0.028 0.000 1.465 23 Y CB 0.396 38.835 38.460 -0.036 0.000 1.350 23 Y HN 0.109 nan 8.280 nan 0.000 0.575 24 Q N -0.283 119.574 119.800 0.095 0.000 2.287 24 Q HA 0.042 4.393 4.340 0.019 0.000 0.201 24 Q C -0.042 175.915 176.000 -0.071 0.000 0.946 24 Q CA 0.544 56.346 55.803 -0.001 0.000 0.868 24 Q CB 0.706 29.449 28.738 0.008 0.000 0.967 24 Q HN 0.737 nan 8.270 nan 0.000 0.516 25 Q N -0.638 119.116 119.800 -0.076 0.000 2.451 25 Q HA 0.278 4.630 4.340 0.019 0.000 0.281 25 Q C -1.364 174.560 176.000 -0.127 0.000 1.099 25 Q CA -0.608 55.124 55.803 -0.118 0.000 0.806 25 Q CB 1.377 30.097 28.738 -0.029 0.000 1.419 25 Q HN -0.002 nan 8.270 nan 0.000 0.427 26 F N 1.548 121.498 119.950 0.000 0.000 2.518 26 F HA 0.231 4.773 4.527 0.026 0.000 0.359 26 F C 0.820 176.591 175.800 -0.048 0.000 1.118 26 F CA 0.254 58.238 58.000 -0.026 0.000 1.287 26 F CB 0.498 39.487 39.000 -0.017 0.000 1.132 26 F HN 0.287 nan 8.300 nan 0.000 0.587 27 R N 3.990 124.598 120.500 0.181 0.000 2.265 27 R HA 0.268 4.619 4.340 0.019 0.000 0.314 27 R C -2.392 173.923 176.300 0.026 0.000 1.053 27 R CA -1.744 54.385 56.100 0.049 0.000 0.931 27 R CB 0.356 30.642 30.300 -0.023 0.000 1.024 27 R HN 0.289 nan 8.270 nan 0.000 0.457 28 P HA -0.233 nan 4.420 nan 0.000 0.262 28 P C 0.746 178.019 177.300 -0.045 0.000 1.151 28 P CA 1.685 64.777 63.100 -0.013 0.000 0.757 28 P CB 0.480 32.174 31.700 -0.010 0.000 0.754 29 G N 2.518 111.279 108.800 -0.065 0.000 2.659 29 G HA2 -0.326 3.645 3.960 0.019 0.000 0.212 29 G HA3 -0.326 3.645 3.960 0.019 0.000 0.212 29 G C 1.289 176.109 174.900 -0.134 0.000 1.226 29 G CA 0.327 45.376 45.100 -0.086 0.000 0.739 29 G HN 0.506 nan 8.290 nan 0.000 0.528 30 Q N 0.356 120.063 119.800 -0.155 0.000 2.096 30 Q HA -0.183 4.168 4.340 0.019 0.000 0.208 30 Q C 2.290 177.960 176.000 -0.551 0.000 0.993 30 Q CA 2.043 57.688 55.803 -0.264 0.000 0.862 30 Q CB -0.179 28.477 28.738 -0.136 0.000 0.915 30 Q HN 0.777 nan 8.270 nan 0.000 0.416 31 E N 0.531 120.334 120.200 -0.662 0.000 2.046 31 E HA -0.195 4.166 4.350 0.019 0.000 0.190 31 E C 1.963 178.355 176.600 -0.347 0.000 0.982 31 E CA 0.723 56.677 56.400 -0.743 0.000 0.800 31 E CB 0.086 29.517 29.700 -0.448 0.000 0.756 31 E HN 0.299 nan 8.360 nan 0.000 0.449 32 E N 0.344 120.412 120.200 -0.220 0.000 2.153 32 E HA -0.203 4.159 4.350 0.019 0.000 0.194 32 E C 1.941 178.473 176.600 -0.113 0.000 0.988 32 E CA 0.929 57.253 56.400 -0.128 0.000 0.811 32 E CB 0.080 29.729 29.700 -0.085 0.000 0.746 32 E HN 0.257 nan 8.360 nan 0.000 0.466 33 I N 1.186 121.677 120.570 -0.132 0.000 2.202 33 I HA -0.245 3.936 4.170 0.019 0.000 0.242 33 I C 2.526 178.591 176.117 -0.087 0.000 1.091 33 I CA 1.018 62.264 61.300 -0.090 0.000 1.368 33 I CB -0.997 36.952 38.000 -0.085 0.000 1.058 33 I HN 0.226 nan 8.210 nan 0.000 0.410 34 I N 0.906 121.386 120.570 -0.150 0.000 2.226 34 I HA -0.288 3.893 4.170 0.019 0.000 0.245 34 I C 2.070 178.143 176.117 -0.073 0.000 1.100 34 I CA 1.377 62.606 61.300 -0.119 0.000 1.374 34 I CB -0.471 37.413 38.000 -0.194 0.000 1.057 34 I HN 0.203 nan 8.210 nan 0.000 0.413 35 D N 0.350 120.694 120.400 -0.092 0.000 2.183 35 D HA -0.099 4.552 4.640 0.019 0.000 0.203 35 D C 2.220 178.504 176.300 -0.025 0.000 0.969 35 D CA 1.356 55.329 54.000 -0.046 0.000 0.842 35 D CB -0.183 40.589 40.800 -0.046 0.000 0.957 35 D HN 0.297 nan 8.370 nan 0.000 0.484 36 T N 0.492 115.027 114.554 -0.032 0.000 2.812 36 T HA -0.057 4.304 4.350 0.019 0.000 0.264 36 T C 2.290 176.990 174.700 0.001 0.000 1.042 36 T CA 0.541 62.633 62.100 -0.014 0.000 1.140 36 T CB -0.246 68.613 68.868 -0.015 0.000 0.870 36 T HN -0.028 nan 8.240 nan 0.000 0.445 37 V N 1.634 121.548 119.914 0.001 0.000 2.490 37 V HA -0.083 4.048 4.120 0.019 0.000 0.250 37 V C 2.355 178.463 176.094 0.025 0.000 1.061 37 V CA 1.339 63.652 62.300 0.022 0.000 1.064 37 V CB -0.736 31.106 31.823 0.032 0.000 0.670 37 V HN 0.417 nan 8.190 nan 0.000 0.461 38 L N 0.755 121.989 121.223 0.017 0.000 2.291 38 L HA -0.079 4.272 4.340 0.019 0.000 0.214 38 L C 2.547 179.430 176.870 0.022 0.000 1.120 38 L CA 1.497 56.352 54.840 0.025 0.000 0.799 38 L CB -0.622 41.453 42.059 0.026 0.000 0.925 38 L HN 0.484 nan 8.230 nan 0.000 0.446 39 S N -0.215 115.494 115.700 0.015 0.000 2.515 39 S HA 0.044 4.526 4.470 0.019 0.000 0.231 39 S C 1.648 176.257 174.600 0.014 0.000 0.987 39 S CA 0.612 58.820 58.200 0.013 0.000 0.936 39 S CB -0.103 63.101 63.200 0.007 0.000 0.766 39 S HN 0.550 nan 8.310 nan 0.000 0.528 40 G N 0.927 109.738 108.800 0.019 0.000 2.141 40 G HA2 -0.268 3.704 3.960 0.019 0.000 0.231 40 G HA3 -0.268 3.704 3.960 0.019 0.000 0.231 40 G C -0.007 174.902 174.900 0.014 0.000 0.984 40 G CA 0.091 45.203 45.100 0.019 0.000 0.660 40 G HN 0.780 nan 8.290 nan 0.000 0.525 41 R N 0.824 121.333 120.500 0.014 0.000 2.265 41 R HA 0.447 4.799 4.340 0.019 0.000 0.319 41 R C -0.398 175.915 176.300 0.022 0.000 1.006 41 R CA -0.732 55.374 56.100 0.010 0.000 0.880 41 R CB 0.415 30.718 30.300 0.006 0.000 1.077 41 R HN 0.092 nan 8.270 nan 0.000 0.454 42 D N 2.166 122.577 120.400 0.019 0.000 2.563 42 D HA -0.061 4.591 4.640 0.019 0.000 0.229 42 D C -0.615 175.715 176.300 0.050 0.000 1.159 42 D CA 0.653 54.679 54.000 0.044 0.000 0.869 42 D CB 0.531 41.344 40.800 0.021 0.000 1.203 42 D HN 0.419 nan 8.370 nan 0.000 0.478 43 C N 1.586 120.930 119.300 0.073 0.000 2.985 43 C HA 0.519 4.991 4.460 0.019 0.000 0.314 43 C C -1.104 173.931 174.990 0.075 0.000 1.215 43 C CA -0.779 58.276 59.018 0.062 0.000 1.414 43 C CB 1.398 29.172 27.740 0.056 0.000 1.842 43 C HN 0.504 nan 8.230 nan 0.000 0.477 44 L N 4.357 125.618 121.223 0.063 0.000 2.316 44 L HA 0.751 5.103 4.340 0.019 0.000 0.280 44 L C -0.878 176.020 176.870 0.046 0.000 1.006 44 L CA 0.024 54.905 54.840 0.068 0.000 0.836 44 L CB 1.346 43.449 42.059 0.073 0.000 1.221 44 L HN 0.470 nan 8.230 nan 0.000 0.418 45 V N 6.119 126.062 119.914 0.048 0.000 2.328 45 V HA 0.406 4.538 4.120 0.019 0.000 0.278 45 V C -0.178 175.925 176.094 0.016 0.000 1.021 45 V CA -0.607 61.706 62.300 0.023 0.000 0.838 45 V CB 1.447 33.291 31.823 0.035 0.000 0.999 45 V HN 0.477 nan 8.190 nan 0.000 0.447 46 V N 6.646 126.541 119.914 -0.031 0.000 2.239 46 V HA 0.406 4.537 4.120 0.019 0.000 0.267 46 V C 0.105 176.076 176.094 -0.205 0.000 1.056 46 V CA -0.141 62.110 62.300 -0.082 0.000 0.830 46 V CB 0.690 32.476 31.823 -0.061 0.000 1.090 46 V HN 0.793 nan 8.190 nan 0.000 0.459 47 M N 7.023 126.524 119.600 -0.165 0.000 2.238 47 M HA 0.467 4.958 4.480 0.019 0.000 0.350 47 M C -2.402 173.766 176.300 -0.221 0.000 1.138 47 M CA -1.821 53.366 55.300 -0.190 0.000 1.040 47 M CB 2.288 34.827 32.600 -0.101 0.000 1.639 47 M HN 0.215 nan 8.290 nan 0.000 0.451 48 P HA 0.008 nan 4.420 nan 0.000 0.271 48 P C -0.445 176.859 177.300 0.006 0.000 1.238 48 P CA -0.085 62.931 63.100 -0.139 0.000 0.794 48 P CB -0.208 31.435 31.700 -0.093 0.000 0.959 49 T N -2.158 112.454 114.554 0.097 0.000 2.609 49 T HA 0.196 4.557 4.350 0.019 0.000 0.257 49 T C 1.242 175.918 174.700 -0.038 0.000 1.032 49 T CA 0.401 62.489 62.100 -0.021 0.000 1.244 49 T CB -1.803 66.920 68.868 -0.242 0.000 1.003 49 T HN 0.916 nan 8.240 nan 0.000 0.507 50 G N 2.569 111.357 108.800 -0.019 0.000 2.246 50 G HA2 -0.145 3.827 3.960 0.019 0.000 0.273 50 G HA3 -0.145 3.827 3.960 0.019 0.000 0.273 50 G C 0.871 175.744 174.900 -0.046 0.000 1.055 50 G CA -0.016 45.068 45.100 -0.026 0.000 0.851 50 G HN 1.311 nan 8.290 nan 0.000 0.500 51 G N -0.619 108.153 108.800 -0.047 0.000 2.712 51 G HA2 0.518 4.489 3.960 0.019 0.000 0.212 51 G HA3 0.518 4.489 3.960 0.019 0.000 0.212 51 G C 1.311 176.163 174.900 -0.080 0.000 1.142 51 G CA 1.309 46.369 45.100 -0.066 0.000 0.789 51 G HN 2.094 nan 8.290 nan 0.000 0.535 52 G N -0.187 108.566 108.800 -0.078 0.000 2.797 52 G HA2 -0.145 3.827 3.960 0.019 0.000 0.192 52 G HA3 -0.145 3.827 3.960 0.019 0.000 0.192 52 G C 0.523 175.366 174.900 -0.095 0.000 1.101 52 G CA 0.254 45.293 45.100 -0.103 0.000 0.930 52 G HN 0.402 nan 8.290 nan 0.000 0.512 53 K N -0.033 120.331 120.400 -0.061 0.000 2.211 53 K HA 0.074 4.406 4.320 0.019 0.000 0.201 53 K C 2.553 179.075 176.600 -0.131 0.000 1.052 53 K CA 1.121 57.383 56.287 -0.042 0.000 0.973 53 K CB 0.010 32.536 32.500 0.044 0.000 0.766 53 K HN 0.385 nan 8.250 nan 0.000 0.466 54 S N 1.650 117.229 115.700 -0.202 0.000 2.399 54 S HA -0.093 4.388 4.470 0.019 0.000 0.231 54 S C 1.857 175.948 174.600 -0.848 0.000 1.022 54 S CA 0.841 58.689 58.200 -0.587 0.000 0.983 54 S CB -0.256 62.819 63.200 -0.209 0.000 0.803 54 S HN 0.192 nan 8.310 nan 0.000 0.480 55 L N 1.018 121.951 121.223 -0.484 0.000 2.079 55 L HA -0.164 4.187 4.340 0.019 0.000 0.210 55 L C 2.450 179.111 176.870 -0.347 0.000 1.081 55 L CA 0.888 55.453 54.840 -0.459 0.000 0.752 55 L CB -0.818 41.049 42.059 -0.320 0.000 0.896 55 L HN 0.414 nan 8.230 nan 0.000 0.433 56 C N -0.629 118.504 119.300 -0.279 0.000 2.401 56 C HA -0.201 4.270 4.460 0.019 0.000 0.286 56 C C 2.421 177.378 174.990 -0.054 0.000 1.332 56 C CA 0.986 59.919 59.018 -0.141 0.000 1.795 56 C CB -1.263 26.439 27.740 -0.062 0.000 1.922 56 C HN 0.679 nan 8.230 nan 0.000 0.520 57 Y N -1.351 118.936 120.300 -0.023 0.000 2.535 57 Y HA 0.243 4.803 4.550 0.016 0.000 0.264 57 Y C 2.192 178.094 175.900 0.003 0.000 1.087 57 Y CA -0.010 58.080 58.100 -0.017 0.000 1.285 57 Y CB -1.119 37.318 38.460 -0.038 0.000 1.200 57 Y HN 0.129 nan 8.280 nan 0.000 0.514 58 Q N 1.190 120.836 119.800 -0.257 0.000 2.119 58 Q HA -0.060 4.291 4.340 0.019 0.000 0.201 58 Q C 2.093 178.157 176.000 0.105 0.000 0.972 58 Q CA 1.979 57.785 55.803 0.005 0.000 0.847 58 Q CB -0.038 28.676 28.738 -0.041 0.000 0.903 58 Q HN 0.570 nan 8.270 nan 0.000 0.433 59 I N 1.168 121.759 120.570 0.035 0.000 2.252 59 I HA -0.168 4.014 4.170 0.019 0.000 0.245 59 I C -0.733 175.457 176.117 0.123 0.000 1.102 59 I CA 0.872 62.252 61.300 0.134 0.000 1.385 59 I CB -1.388 36.683 38.000 0.118 0.000 1.064 59 I HN 0.161 nan 8.210 nan 0.000 0.414 60 P HA -0.121 nan 4.420 nan 0.000 0.217 60 P C 1.463 178.817 177.300 0.089 0.000 1.151 60 P CA 1.706 64.854 63.100 0.080 0.000 0.828 60 P CB -0.011 31.727 31.700 0.065 0.000 0.788 61 A N 0.131 123.015 122.820 0.107 0.000 1.933 61 A HA -0.128 4.204 4.320 0.019 0.000 0.218 61 A C 2.389 180.031 177.584 0.097 0.000 1.175 61 A CA 1.272 53.370 52.037 0.101 0.000 0.628 61 A CB -1.608 17.465 19.000 0.121 0.000 0.814 61 A HN 0.126 nan 8.150 nan 0.000 0.444 62 L N -0.913 120.382 121.223 0.119 0.000 2.156 62 L HA -0.042 4.310 4.340 0.019 0.000 0.208 62 L C 1.850 178.770 176.870 0.083 0.000 1.095 62 L CA 0.755 55.658 54.840 0.106 0.000 0.770 62 L CB -0.233 41.912 42.059 0.143 0.000 0.914 62 L HN 0.370 nan 8.230 nan 0.000 0.439 63 L N -0.621 120.653 121.223 0.086 0.000 2.591 63 L HA 0.119 4.471 4.340 0.019 0.000 0.228 63 L C 0.318 177.222 176.870 0.056 0.000 1.133 63 L CA -0.014 54.867 54.840 0.069 0.000 0.880 63 L CB -0.007 42.096 42.059 0.074 0.000 1.033 63 L HN 0.139 nan 8.230 nan 0.000 0.450 64 L N -0.986 120.271 121.223 0.056 0.000 2.304 64 L HA 0.426 4.778 4.340 0.019 0.000 0.268 64 L C -0.209 176.687 176.870 0.043 0.000 1.010 64 L CA -0.788 54.080 54.840 0.047 0.000 0.813 64 L CB 1.246 43.333 42.059 0.048 0.000 1.315 64 L HN -0.019 nan 8.230 nan 0.000 0.445 65 N N 0.914 119.637 118.700 0.039 0.000 2.438 65 N HA 0.642 5.393 4.740 0.019 0.000 0.282 65 N C -0.022 175.512 175.510 0.040 0.000 1.037 65 N CA 0.162 53.234 53.050 0.037 0.000 0.942 65 N CB 1.856 40.363 38.487 0.033 0.000 1.136 65 N HN 0.827 nan 8.380 nan 0.000 0.481 66 G N 0.163 108.988 108.800 0.042 0.000 2.353 66 G HA2 -0.065 3.906 3.960 0.019 0.000 0.615 66 G HA3 -0.065 3.906 3.960 0.019 0.000 0.615 66 G C -1.790 173.137 174.900 0.046 0.000 1.280 66 G CA -0.948 44.181 45.100 0.048 0.000 1.000 66 G HN 0.456 nan 8.290 nan 0.000 0.516 67 L N 0.936 122.192 121.223 0.054 0.000 2.265 67 L HA 0.730 5.081 4.340 0.019 0.000 0.289 67 L C 0.695 177.581 176.870 0.027 0.000 1.033 67 L CA -0.225 54.646 54.840 0.051 0.000 0.814 67 L CB 1.272 43.388 42.059 0.094 0.000 1.203 67 L HN 0.660 nan 8.230 nan 0.000 0.423 68 T N 4.912 119.474 114.554 0.013 0.000 2.749 68 T HA 0.400 4.762 4.350 0.019 0.000 0.295 68 T C -0.183 174.474 174.700 -0.071 0.000 0.936 68 T CA -0.239 61.848 62.100 -0.021 0.000 1.060 68 T CB 0.647 69.520 68.868 0.008 0.000 0.904 68 T HN 0.362 nan 8.240 nan 0.000 0.500 69 V N 4.997 124.843 119.914 -0.114 0.000 2.407 69 V HA 0.384 4.515 4.120 0.019 0.000 0.278 69 V C 0.051 175.965 176.094 -0.300 0.000 1.037 69 V CA -0.680 61.523 62.300 -0.160 0.000 0.900 69 V CB 1.592 33.342 31.823 -0.121 0.000 0.983 69 V HN 0.636 nan 8.190 nan 0.000 0.459 70 V N 5.918 125.585 119.914 -0.412 0.000 2.378 70 V HA 0.401 4.533 4.120 0.019 0.000 0.288 70 V C -0.117 175.757 176.094 -0.367 0.000 1.016 70 V CA -0.569 61.380 62.300 -0.584 0.000 0.840 70 V CB 1.792 32.977 31.823 -1.063 0.000 0.994 70 V HN 0.626 nan 8.190 nan 0.000 0.431 71 V N 4.212 123.943 119.914 -0.305 0.000 2.439 71 V HA 0.779 4.911 4.120 0.019 0.000 0.282 71 V C 0.233 176.260 176.094 -0.112 0.000 1.039 71 V CA -0.057 62.105 62.300 -0.230 0.000 0.913 71 V CB 1.569 33.187 31.823 -0.341 0.000 0.983 71 V HN 0.959 nan 8.190 nan 0.000 0.460 72 S N 5.538 121.225 115.700 -0.021 0.000 2.535 72 S HA 0.570 5.052 4.470 0.019 0.000 0.272 72 S C -2.548 172.116 174.600 0.106 0.000 1.149 72 S CA -0.909 57.352 58.200 0.102 0.000 0.888 72 S CB 2.703 65.999 63.200 0.159 0.000 1.110 72 S HN 0.499 nan 8.310 nan 0.000 0.463 73 P HA 0.242 nan 4.420 nan 0.000 0.257 73 P C -0.018 177.322 177.300 0.066 0.000 1.241 73 P CA -0.003 63.168 63.100 0.118 0.000 0.816 73 P CB 0.062 31.833 31.700 0.118 0.000 1.150 74 L N 1.176 122.443 121.223 0.073 0.000 2.536 74 L HA 0.247 4.598 4.340 0.019 0.000 0.242 74 L C 0.437 177.331 176.870 0.039 0.000 1.280 74 L CA -1.009 53.866 54.840 0.058 0.000 1.221 74 L CB -1.598 40.504 42.059 0.072 0.000 1.449 74 L HN -0.132 nan 8.230 nan 0.000 0.405 75 I N 0.544 121.131 120.570 0.028 0.000 2.668 75 I HA 0.088 4.270 4.170 0.019 0.000 0.285 75 I C 1.286 177.411 176.117 0.012 0.000 1.168 75 I CA 0.578 61.886 61.300 0.012 0.000 1.424 75 I CB 0.196 38.200 38.000 0.007 0.000 1.377 75 I HN 0.521 nan 8.210 nan 0.000 0.560 76 S N 4.188 119.889 115.700 0.001 0.000 4.237 76 S HA -0.047 4.434 4.470 0.019 0.000 0.399 76 S C 0.137 174.746 174.600 0.014 0.000 0.913 76 S CA 0.625 58.831 58.200 0.009 0.000 1.039 76 S CB -0.958 62.255 63.200 0.022 0.000 0.751 76 S HN 0.848 nan 8.310 nan 0.000 0.561 77 L N 0.054 121.271 121.223 -0.011 0.000 1.399 77 L HA 0.059 4.410 4.340 0.019 0.000 0.189 77 L C 1.230 178.051 176.870 -0.081 0.000 1.321 77 L CA 1.659 56.489 54.840 -0.017 0.000 1.354 77 L CB -1.329 40.740 42.059 0.018 0.000 2.473 77 L HN 0.551 nan 8.230 nan 0.000 0.478 78 M N 0.335 119.877 119.600 -0.097 0.000 2.086 78 M HA -0.184 4.307 4.480 0.019 0.000 0.261 78 M C 1.895 178.037 176.300 -0.263 0.000 1.067 78 M CA 2.645 57.804 55.300 -0.235 0.000 1.116 78 M CB -0.523 32.017 32.600 -0.100 0.000 1.348 78 M HN 0.339 nan 8.290 nan 0.000 0.407 79 K N 0.148 120.473 120.400 -0.126 0.000 2.103 79 K HA -0.213 4.119 4.320 0.019 0.000 0.207 79 K C 1.275 177.821 176.600 -0.090 0.000 1.048 79 K CA 2.130 58.364 56.287 -0.088 0.000 0.930 79 K CB -0.202 32.272 32.500 -0.043 0.000 0.716 79 K HN 0.433 nan 8.250 nan 0.000 0.444 80 D N 0.216 120.566 120.400 -0.083 0.000 2.347 80 D HA -0.077 4.575 4.640 0.019 0.000 0.215 80 D C 1.813 178.068 176.300 -0.076 0.000 0.976 80 D CA 0.612 54.577 54.000 -0.058 0.000 0.884 80 D CB 0.304 41.087 40.800 -0.029 0.000 0.915 80 D HN 0.313 nan 8.370 nan 0.000 0.526 81 Q N -0.031 119.673 119.800 -0.160 0.000 2.163 81 Q HA -0.012 4.339 4.340 0.019 0.000 0.198 81 Q C 2.408 178.339 176.000 -0.115 0.000 0.954 81 Q CA 0.365 56.071 55.803 -0.161 0.000 0.851 81 Q CB 0.089 28.607 28.738 -0.366 0.000 0.928 81 Q HN 0.193 nan 8.270 nan 0.000 0.459 82 V N 2.397 122.207 119.914 -0.174 0.000 2.231 82 V HA -0.285 3.846 4.120 0.019 0.000 0.248 82 V C 1.828 177.917 176.094 -0.009 0.000 1.054 82 V CA 2.268 64.536 62.300 -0.054 0.000 1.015 82 V CB -0.670 31.120 31.823 -0.055 0.000 0.638 82 V HN 0.271 nan 8.190 nan 0.000 0.444 83 D N -0.542 119.845 120.400 -0.023 0.000 2.123 83 D HA -0.166 4.486 4.640 0.019 0.000 0.196 83 D C 2.357 178.655 176.300 -0.004 0.000 0.992 83 D CA 1.158 55.151 54.000 -0.011 0.000 0.833 83 D CB -0.323 40.468 40.800 -0.015 0.000 0.954 83 D HN 0.427 nan 8.370 nan 0.000 0.455 84 Q N 0.229 120.030 119.800 0.001 0.000 2.079 84 Q HA -0.010 4.342 4.340 0.019 0.000 0.200 84 Q C 2.722 178.735 176.000 0.021 0.000 0.974 84 Q CA 0.435 56.245 55.803 0.012 0.000 0.840 84 Q CB -0.439 28.317 28.738 0.029 0.000 0.898 84 Q HN 0.384 nan 8.270 nan 0.000 0.430 85 L N 0.651 121.904 121.223 0.049 0.000 2.046 85 L HA -0.206 4.146 4.340 0.019 0.000 0.208 85 L C 2.584 179.466 176.870 0.020 0.000 1.077 85 L CA 1.049 55.928 54.840 0.066 0.000 0.747 85 L CB -0.422 41.724 42.059 0.146 0.000 0.896 85 L HN 0.193 nan 8.230 nan 0.000 0.432 86 Q N -0.195 119.616 119.800 0.018 0.000 2.124 86 Q HA -0.163 4.188 4.340 0.019 0.000 0.202 86 Q C 2.400 178.389 176.000 -0.018 0.000 0.977 86 Q CA 1.683 57.487 55.803 0.001 0.000 0.850 86 Q CB -0.322 28.418 28.738 0.003 0.000 0.901 86 Q HN 0.528 nan 8.270 nan 0.000 0.429 87 A N 1.737 124.545 122.820 -0.020 0.000 1.892 87 A HA -0.201 4.131 4.320 0.019 0.000 0.218 87 A C 1.566 179.118 177.584 -0.054 0.000 1.188 87 A CA 1.746 53.764 52.037 -0.032 0.000 0.631 87 A CB -0.555 18.428 19.000 -0.027 0.000 0.822 87 A HN 0.353 nan 8.150 nan 0.000 0.447 88 N N -0.410 118.245 118.700 -0.075 0.000 2.485 88 N HA 0.184 4.936 4.740 0.019 0.000 0.199 88 N C 1.115 176.548 175.510 -0.127 0.000 1.236 88 N CA 1.083 54.055 53.050 -0.130 0.000 0.852 88 N CB 0.074 38.431 38.487 -0.216 0.000 1.018 88 N HN 0.748 nan 8.380 nan 0.000 0.457 89 G N -0.842 107.910 108.800 -0.080 0.000 2.205 89 G HA2 -0.289 3.683 3.960 0.019 0.000 0.261 89 G HA3 -0.289 3.683 3.960 0.019 0.000 0.261 89 G C 0.046 174.916 174.900 -0.050 0.000 0.980 89 G CA 0.165 45.227 45.100 -0.064 0.000 0.632 89 G HN 0.241 nan 8.290 nan 0.000 0.533 90 V N 1.607 121.493 119.914 -0.048 0.000 2.470 90 V HA 0.545 4.677 4.120 0.019 0.000 0.276 90 V C 1.160 177.269 176.094 0.025 0.000 1.040 90 V CA 0.306 62.602 62.300 -0.006 0.000 1.008 90 V CB 1.292 33.120 31.823 0.010 0.000 0.990 90 V HN 1.094 nan 8.190 nan 0.000 0.477 91 A N 5.347 128.184 122.820 0.029 0.000 3.026 91 A HA 0.647 4.978 4.320 0.019 0.000 0.272 91 A C 0.714 178.332 177.584 0.057 0.000 1.782 91 A CA 0.230 52.285 52.037 0.030 0.000 1.451 91 A CB -0.530 18.479 19.000 0.014 0.000 1.081 91 A HN 1.079 nan 8.150 nan 0.000 0.611 92 A N 1.024 123.894 122.820 0.083 0.000 2.256 92 A HA 0.960 5.292 4.320 0.019 0.000 0.318 92 A C 0.280 177.928 177.584 0.107 0.000 1.103 92 A CA 0.072 52.192 52.037 0.138 0.000 0.860 92 A CB 1.060 20.182 19.000 0.204 0.000 1.182 92 A HN 2.188 nan 8.150 nan 0.000 0.501 93 A N -1.236 121.673 122.820 0.149 0.000 2.586 93 A HA 0.627 4.958 4.320 0.019 0.000 0.291 93 A C -0.492 177.181 177.584 0.149 0.000 1.062 93 A CA 0.053 52.150 52.037 0.100 0.000 0.666 93 A CB 0.291 19.320 19.000 0.048 0.000 1.281 93 A HN 2.406 nan 8.150 nan 0.000 0.421 94 C N -0.537 118.816 119.300 0.088 0.000 3.044 94 C HA 0.957 5.429 4.460 0.019 0.000 0.315 94 C C -0.995 174.018 174.990 0.039 0.000 1.320 94 C CA -0.892 58.181 59.018 0.091 0.000 1.582 94 C CB 0.906 28.689 27.740 0.071 0.000 2.039 94 C HN 1.808 nan 8.230 nan 0.000 0.466 95 L N 3.317 124.547 121.223 0.011 0.000 2.620 95 L HA 0.522 4.874 4.340 0.019 0.000 0.261 95 L C -0.890 175.937 176.870 -0.071 0.000 0.978 95 L CA -0.031 54.793 54.840 -0.027 0.000 0.897 95 L CB 0.751 42.793 42.059 -0.028 0.000 1.207 95 L HN 1.064 nan 8.230 nan 0.000 0.425 96 N N 1.243 119.914 118.700 -0.047 0.000 2.629 96 N HA 0.402 5.153 4.740 0.019 0.000 0.279 96 N C -0.345 175.141 175.510 -0.040 0.000 1.344 96 N CA -0.515 52.503 53.050 -0.053 0.000 0.789 96 N CB 1.509 39.977 38.487 -0.032 0.000 1.508 96 N HN 0.308 nan 8.380 nan 0.000 0.516 97 S N -0.780 114.897 115.700 -0.038 0.000 2.561 97 S HA -0.091 4.390 4.470 0.019 0.000 0.225 97 S C 1.501 176.093 174.600 -0.013 0.000 0.977 97 S CA 0.539 58.725 58.200 -0.024 0.000 0.926 97 S CB -0.251 62.934 63.200 -0.025 0.000 0.769 97 S HN 0.721 nan 8.310 nan 0.000 0.533 98 T N 1.759 116.306 114.554 -0.013 0.000 3.023 98 T HA 0.073 4.435 4.350 0.019 0.000 0.266 98 T C 0.742 175.439 174.700 -0.005 0.000 1.093 98 T CA 0.622 62.718 62.100 -0.007 0.000 1.129 98 T CB -0.079 68.785 68.868 -0.007 0.000 0.899 98 T HN 0.473 nan 8.240 nan 0.000 0.491 99 Q N 1.651 121.448 119.800 -0.006 0.000 2.382 99 Q HA 0.292 4.643 4.340 0.019 0.000 0.229 99 Q C 0.417 176.418 176.000 0.001 0.000 1.006 99 Q CA -0.357 55.445 55.803 -0.002 0.000 0.916 99 Q CB 0.761 29.498 28.738 -0.000 0.000 1.235 99 Q HN 0.378 nan 8.270 nan 0.000 0.512 100 T N -1.817 112.739 114.554 0.004 0.000 2.899 100 T HA 0.149 4.510 4.350 0.019 0.000 0.295 100 T C 0.791 175.497 174.700 0.011 0.000 1.033 100 T CA -0.664 61.440 62.100 0.007 0.000 1.084 100 T CB 1.026 69.898 68.868 0.006 0.000 0.979 100 T HN 0.666 nan 8.240 nan 0.000 0.532 101 R N 0.346 120.855 120.500 0.014 0.000 2.193 101 R HA -0.111 4.241 4.340 0.019 0.000 0.229 101 R C 2.230 178.543 176.300 0.022 0.000 1.110 101 R CA 1.400 57.511 56.100 0.019 0.000 0.988 101 R CB -0.111 30.202 30.300 0.021 0.000 0.871 101 R HN 0.910 nan 8.270 nan 0.000 0.458 102 E N -0.008 120.202 120.200 0.017 0.000 2.072 102 E HA -0.229 4.132 4.350 0.019 0.000 0.190 102 E C 1.800 178.409 176.600 0.015 0.000 0.982 102 E CA 0.938 57.348 56.400 0.016 0.000 0.803 102 E CB 0.099 29.806 29.700 0.012 0.000 0.755 102 E HN 0.432 nan 8.360 nan 0.000 0.453 103 Q N 0.013 119.821 119.800 0.013 0.000 2.187 103 Q HA -0.148 4.203 4.340 0.019 0.000 0.199 103 Q C 2.078 178.088 176.000 0.015 0.000 0.957 103 Q CA 0.974 56.783 55.803 0.010 0.000 0.857 103 Q CB 0.195 28.937 28.738 0.006 0.000 0.929 103 Q HN 0.322 nan 8.270 nan 0.000 0.453 104 Q N 0.045 119.858 119.800 0.023 0.000 2.079 104 Q HA -0.104 4.248 4.340 0.019 0.000 0.200 104 Q C 2.142 178.175 176.000 0.055 0.000 0.974 104 Q CA 1.160 56.986 55.803 0.038 0.000 0.840 104 Q CB 0.037 28.799 28.738 0.040 0.000 0.898 104 Q HN 0.395 nan 8.270 nan 0.000 0.430 105 L N 0.496 121.747 121.223 0.046 0.000 2.131 105 L HA -0.185 4.166 4.340 0.019 0.000 0.210 105 L C 2.005 178.891 176.870 0.026 0.000 1.092 105 L CA 1.074 55.944 54.840 0.050 0.000 0.759 105 L CB -0.310 41.775 42.059 0.044 0.000 0.903 105 L HN 0.244 nan 8.230 nan 0.000 0.435 106 E N -0.446 119.760 120.200 0.010 0.000 2.152 106 E HA -0.133 4.229 4.350 0.019 0.000 0.192 106 E C 2.269 178.847 176.600 -0.037 0.000 0.983 106 E CA 0.780 57.173 56.400 -0.011 0.000 0.818 106 E CB 0.155 29.850 29.700 -0.007 0.000 0.758 106 E HN 0.263 nan 8.360 nan 0.000 0.467 107 V N 1.171 121.069 119.914 -0.025 0.000 2.488 107 V HA -0.203 3.929 4.120 0.019 0.000 0.246 107 V C 2.196 178.220 176.094 -0.116 0.000 1.046 107 V CA 1.103 63.376 62.300 -0.045 0.000 1.053 107 V CB -0.246 31.578 31.823 0.001 0.000 0.679 107 V HN 0.327 nan 8.190 nan 0.000 0.458 108 M N -0.336 119.229 119.600 -0.058 0.000 2.086 108 M HA -0.169 4.323 4.480 0.019 0.000 0.261 108 M C 2.245 178.325 176.300 -0.366 0.000 1.067 108 M CA 1.920 57.130 55.300 -0.149 0.000 1.116 108 M CB -1.477 31.230 32.600 0.178 0.000 1.348 108 M HN 0.305 nan 8.290 nan 0.000 0.407 109 T N 0.497 114.958 114.554 -0.155 0.000 2.929 109 T HA -0.049 4.313 4.350 0.019 0.000 0.271 109 T C 1.721 176.296 174.700 -0.208 0.000 1.085 109 T CA 1.418 63.434 62.100 -0.141 0.000 1.125 109 T CB -0.456 68.382 68.868 -0.051 0.000 0.874 109 T HN 0.663 nan 8.240 nan 0.000 0.494 110 G N -0.679 107.979 108.800 -0.236 0.000 2.744 110 G HA2 -0.054 3.917 3.960 0.019 0.000 0.211 110 G HA3 -0.054 3.917 3.960 0.019 0.000 0.211 110 G C 1.639 176.354 174.900 -0.308 0.000 1.146 110 G CA 0.339 45.317 45.100 -0.205 0.000 0.787 110 G HN 0.521 nan 8.290 nan 0.000 0.534 111 C N -0.358 118.600 119.300 -0.570 0.000 2.522 111 C HA 0.215 4.687 4.460 0.019 0.000 0.280 111 C C 2.656 177.026 174.990 -1.032 0.000 1.303 111 C CA 0.397 58.944 59.018 -0.785 0.000 1.709 111 C CB -0.629 26.435 27.740 -1.127 0.000 2.071 111 C HN 0.531 nan 8.230 nan 0.000 0.492 112 R N 1.520 121.171 120.500 -1.415 0.000 2.115 112 R HA -0.215 4.137 4.340 0.019 0.000 0.239 112 R C 1.977 178.167 176.300 -0.182 0.000 1.133 112 R CA 2.651 58.377 56.100 -0.623 0.000 0.935 112 R CB -0.629 29.618 30.300 -0.088 0.000 0.853 112 R HN 0.665 nan 8.270 nan 0.000 0.433 113 T N -2.971 111.481 114.554 -0.171 0.000 3.169 113 T HA 0.191 4.553 4.350 0.019 0.000 0.250 113 T C 1.083 175.742 174.700 -0.068 0.000 1.111 113 T CA 0.423 62.477 62.100 -0.076 0.000 1.010 113 T CB 0.372 69.203 68.868 -0.061 0.000 0.984 113 T HN 0.546 nan 8.240 nan 0.000 0.537 114 G N 1.823 110.564 108.800 -0.098 0.000 2.225 114 G HA2 -0.271 3.701 3.960 0.019 0.000 0.267 114 G HA3 -0.271 3.701 3.960 0.019 0.000 0.267 114 G C 0.760 175.630 174.900 -0.051 0.000 1.024 114 G CA 0.363 45.428 45.100 -0.058 0.000 0.784 114 G HN 0.539 nan 8.290 nan 0.000 0.507 115 Q N -1.127 118.631 119.800 -0.071 0.000 2.451 115 Q HA 0.281 4.633 4.340 0.019 0.000 0.206 115 Q C 1.175 177.146 176.000 -0.048 0.000 0.947 115 Q CA 0.642 56.414 55.803 -0.051 0.000 0.937 115 Q CB 0.583 29.290 28.738 -0.052 0.000 1.025 115 Q HN 0.722 nan 8.270 nan 0.000 0.511 116 I N 0.448 120.979 120.570 -0.066 0.000 2.406 116 I HA 0.213 4.395 4.170 0.019 0.000 0.290 116 I C 1.276 177.382 176.117 -0.018 0.000 0.999 116 I CA -0.319 60.956 61.300 -0.041 0.000 1.124 116 I CB 2.130 40.096 38.000 -0.057 0.000 1.289 116 I HN -0.132 nan 8.210 nan 0.000 0.441 117 R N 5.767 126.274 120.500 0.012 0.000 2.128 117 R HA 0.328 4.679 4.340 0.019 0.000 0.211 117 R C -0.125 176.198 176.300 0.038 0.000 1.067 117 R CA 0.535 56.653 56.100 0.029 0.000 1.010 117 R CB 0.470 30.795 30.300 0.042 0.000 0.922 117 R HN 0.570 nan 8.270 nan 0.000 0.457 118 L N 1.858 123.112 121.223 0.053 0.000 2.404 118 L HA 0.449 4.800 4.340 0.019 0.000 0.272 118 L C -1.865 175.040 176.870 0.059 0.000 0.980 118 L CA -0.984 53.885 54.840 0.049 0.000 0.836 118 L CB 1.912 44.031 42.059 0.100 0.000 1.238 118 L HN 0.058 nan 8.230 nan 0.000 0.408 119 L N 5.185 126.403 121.223 -0.009 0.000 2.342 119 L HA 0.483 4.834 4.340 0.019 0.000 0.276 119 L C -1.534 175.306 176.870 -0.050 0.000 0.997 119 L CA 0.003 54.862 54.840 0.033 0.000 0.838 119 L CB 1.089 43.187 42.059 0.064 0.000 1.224 119 L HN 0.451 nan 8.230 nan 0.000 0.416 120 Y N 5.867 126.162 120.300 -0.007 0.000 2.404 120 Y HA 0.513 5.075 4.550 0.020 0.000 0.344 120 Y C 0.102 175.964 175.900 -0.063 0.000 0.995 120 Y CA 0.204 58.283 58.100 -0.035 0.000 1.201 120 Y CB 1.177 39.637 38.460 -0.001 0.000 1.151 120 Y HN 0.537 nan 8.280 nan 0.000 0.517 121 I N 2.658 123.228 120.570 -0.001 0.000 2.545 121 I HA 0.711 4.893 4.170 0.019 0.000 0.292 121 I C -0.563 175.488 176.117 -0.110 0.000 1.040 121 I CA -0.867 60.378 61.300 -0.092 0.000 1.068 121 I CB 1.271 39.148 38.000 -0.205 0.000 1.251 121 I HN 0.665 nan 8.210 nan 0.000 0.424 122 A N 8.390 131.145 122.820 -0.108 0.000 2.445 122 A HA 0.408 4.739 4.320 0.019 0.000 0.242 122 A C -1.967 175.518 177.584 -0.166 0.000 1.075 122 A CA -0.976 51.001 52.037 -0.101 0.000 0.777 122 A CB -0.264 18.694 19.000 -0.071 0.000 1.013 122 A HN 0.633 nan 8.150 nan 0.000 0.493 123 P HA -0.243 nan 4.420 nan 0.000 0.214 123 P C 1.314 178.509 177.300 -0.175 0.000 1.163 123 P CA 1.821 64.767 63.100 -0.256 0.000 0.889 123 P CB -0.054 31.450 31.700 -0.326 0.000 0.790 124 E N 0.675 120.805 120.200 -0.116 0.000 2.086 124 E HA -0.268 4.094 4.350 0.019 0.000 0.200 124 E C 2.101 178.639 176.600 -0.102 0.000 1.012 124 E CA 1.647 57.996 56.400 -0.084 0.000 0.812 124 E CB -1.152 28.515 29.700 -0.056 0.000 0.743 124 E HN 0.124 nan 8.360 nan 0.000 0.453 125 R N 0.866 121.279 120.500 -0.145 0.000 2.092 125 R HA -0.033 4.319 4.340 0.019 0.000 0.231 125 R C 2.509 178.629 176.300 -0.301 0.000 1.119 125 R CA 1.003 56.983 56.100 -0.201 0.000 0.970 125 R CB -0.815 29.338 30.300 -0.245 0.000 0.864 125 R HN 0.315 nan 8.270 nan 0.000 0.440 126 L N -0.427 120.603 121.223 -0.321 0.000 2.191 126 L HA -0.010 4.341 4.340 0.019 0.000 0.212 126 L C 1.227 178.083 176.870 -0.024 0.000 1.103 126 L CA 1.660 56.330 54.840 -0.284 0.000 0.769 126 L CB -0.074 41.854 42.059 -0.218 0.000 0.908 126 L HN 0.211 nan 8.230 nan 0.000 0.438 127 M N -1.281 118.303 119.600 -0.027 0.000 2.371 127 M HA 0.246 4.738 4.480 0.019 0.000 0.246 127 M C 0.320 176.651 176.300 0.051 0.000 1.103 127 M CA 0.169 55.487 55.300 0.031 0.000 1.010 127 M CB -0.307 32.292 32.600 -0.001 0.000 1.457 127 M HN 0.044 nan 8.290 nan 0.000 0.486 128 L N 0.849 122.098 121.223 0.044 0.000 2.344 128 L HA 0.238 4.590 4.340 0.019 0.000 0.272 128 L C 0.110 177.042 176.870 0.104 0.000 1.035 128 L CA -0.038 54.834 54.840 0.054 0.000 0.807 128 L CB 1.271 43.341 42.059 0.019 0.000 1.237 128 L HN 0.273 nan 8.230 nan 0.000 0.442 129 D N 2.381 122.832 120.400 0.085 0.000 2.697 129 D HA -0.242 4.410 4.640 0.019 0.000 0.238 129 D C -0.016 176.365 176.300 0.135 0.000 1.152 129 D CA 0.558 54.616 54.000 0.096 0.000 0.666 129 D CB -0.726 40.125 40.800 0.085 0.000 1.037 129 D HN 0.700 nan 8.370 nan 0.000 0.423 130 N N -0.677 118.099 118.700 0.126 0.000 2.699 130 N HA -0.279 4.473 4.740 0.019 0.000 0.256 130 N C 0.604 176.225 175.510 0.186 0.000 0.993 130 N CA 1.074 54.204 53.050 0.134 0.000 0.759 130 N CB -1.523 37.034 38.487 0.116 0.000 0.906 130 N HN 0.536 nan 8.380 nan 0.000 0.541 131 F N 0.547 120.528 119.950 0.051 0.000 2.163 131 F HA 0.024 4.561 4.527 0.018 0.000 0.297 131 F C 1.998 177.796 175.800 -0.003 0.000 1.094 131 F CA 0.990 58.995 58.000 0.009 0.000 1.290 131 F CB 0.054 39.048 39.000 -0.011 0.000 1.017 131 F HN 0.242 nan 8.300 nan 0.000 0.483 132 L N -0.132 121.149 121.223 0.097 0.000 2.127 132 L HA -0.208 4.144 4.340 0.019 0.000 0.211 132 L C 2.334 179.176 176.870 -0.047 0.000 1.089 132 L CA 1.675 56.584 54.840 0.114 0.000 0.757 132 L CB -0.968 41.225 42.059 0.224 0.000 0.899 132 L HN 0.167 nan 8.230 nan 0.000 0.434 133 E N -0.105 120.013 120.200 -0.137 0.000 2.106 133 E HA -0.187 4.174 4.350 0.019 0.000 0.192 133 E C 2.182 178.490 176.600 -0.487 0.000 0.984 133 E CA 1.401 57.643 56.400 -0.262 0.000 0.806 133 E CB -0.057 29.534 29.700 -0.181 0.000 0.750 133 E HN 0.479 nan 8.360 nan 0.000 0.458 134 H N -0.803 117.911 119.070 -0.593 0.000 2.403 134 H HA -0.044 4.523 4.556 0.019 0.000 0.298 134 H C 2.077 176.452 175.328 -1.589 0.000 1.059 134 H CA 1.208 56.716 56.048 -0.901 0.000 1.363 134 H CB 0.009 29.194 29.762 -0.960 0.000 1.410 134 H HN 0.179 nan 8.280 nan 0.000 0.528 135 L N 1.364 121.869 121.223 -1.197 0.000 2.191 135 L HA -0.042 4.310 4.340 0.019 0.000 0.212 135 L C 2.401 178.958 176.870 -0.521 0.000 1.103 135 L CA 1.426 55.726 54.840 -0.899 0.000 0.769 135 L CB -0.460 41.349 42.059 -0.417 0.000 0.908 135 L HN 0.107 nan 8.230 nan 0.000 0.438 136 A N -1.540 121.025 122.820 -0.426 0.000 2.066 136 A HA -0.154 4.178 4.320 0.019 0.000 0.218 136 A C 1.753 179.101 177.584 -0.393 0.000 1.157 136 A CA 1.428 53.308 52.037 -0.262 0.000 0.670 136 A CB -0.968 17.891 19.000 -0.234 0.000 0.804 136 A HN 0.734 nan 8.150 nan 0.000 0.453 137 H N -3.186 115.720 119.070 -0.275 0.000 2.539 137 H HA 0.021 4.590 4.556 0.021 0.000 0.269 137 H C 0.315 175.695 175.328 0.087 0.000 0.980 137 H CA 0.031 56.009 56.048 -0.118 0.000 1.152 137 H CB 0.197 29.875 29.762 -0.139 0.000 1.407 137 H HN 0.627 nan 8.280 nan 0.000 0.564 138 W N 1.081 122.414 121.300 0.055 0.000 3.269 138 W HA 0.229 4.900 4.660 0.018 0.000 0.413 138 W C -0.126 176.402 176.519 0.014 0.000 1.057 138 W CA -0.920 56.446 57.345 0.034 0.000 1.953 138 W CB -1.571 27.897 29.460 0.013 0.000 1.053 138 W HN 0.177 nan 8.180 nan 0.000 0.753 139 N N 0.462 119.277 118.700 0.192 0.000 2.727 139 N HA -0.170 4.582 4.740 0.019 0.000 0.251 139 N C -2.815 172.744 175.510 0.082 0.000 1.040 139 N CA -0.040 53.079 53.050 0.115 0.000 0.712 139 N CB -0.783 37.769 38.487 0.108 0.000 0.912 139 N HN -0.037 nan 8.380 nan 0.000 0.545 140 P HA 0.078 nan 4.420 nan 0.000 0.281 140 P C 0.275 177.569 177.300 -0.011 0.000 1.286 140 P CA -0.025 63.071 63.100 -0.007 0.000 0.772 140 P CB 1.899 33.524 31.700 -0.126 0.000 0.862 141 V N 4.411 124.332 119.914 0.011 0.000 3.565 141 V HA 0.215 4.347 4.120 0.019 0.000 0.260 141 V C 0.327 176.437 176.094 0.028 0.000 1.231 141 V CA 0.479 62.794 62.300 0.024 0.000 1.100 141 V CB -0.170 31.674 31.823 0.034 0.000 0.807 141 V HN 0.435 nan 8.190 nan 0.000 0.454 142 L N 0.067 121.297 121.223 0.012 0.000 2.666 142 L HA 0.501 4.853 4.340 0.019 0.000 0.259 142 L C -1.692 175.156 176.870 -0.037 0.000 0.919 142 L CA -0.312 54.541 54.840 0.023 0.000 0.927 142 L CB 1.894 43.973 42.059 0.032 0.000 1.423 142 L HN 0.035 nan 8.230 nan 0.000 0.426 143 L N 4.765 125.965 121.223 -0.039 0.000 2.319 143 L HA 0.945 5.297 4.340 0.019 0.000 0.281 143 L C -0.445 176.291 176.870 -0.224 0.000 1.005 143 L CA -0.212 54.503 54.840 -0.209 0.000 0.828 143 L CB 1.497 43.306 42.059 -0.417 0.000 1.227 143 L HN 0.884 nan 8.230 nan 0.000 0.415 144 A N 5.362 128.013 122.820 -0.281 0.000 2.260 144 A HA 0.639 4.970 4.320 0.019 0.000 0.314 144 A C -0.762 176.633 177.584 -0.316 0.000 1.257 144 A CA -0.491 51.370 52.037 -0.294 0.000 0.871 144 A CB 1.031 19.713 19.000 -0.530 0.000 1.166 144 A HN 0.469 nan 8.150 nan 0.000 0.522 145 V N 3.989 123.786 119.914 -0.195 0.000 2.348 145 V HA 0.181 4.313 4.120 0.019 0.000 0.270 145 V C 0.049 176.124 176.094 -0.031 0.000 1.037 145 V CA -0.590 61.625 62.300 -0.142 0.000 0.872 145 V CB 0.815 32.576 31.823 -0.103 0.000 1.002 145 V HN 0.908 nan 8.190 nan 0.000 0.464 146 D N 2.975 123.357 120.400 -0.030 0.000 2.354 146 D HA 0.236 4.888 4.640 0.019 0.000 0.247 146 D C 0.578 176.971 176.300 0.155 0.000 1.138 146 D CA -0.191 53.855 54.000 0.077 0.000 0.958 146 D CB 1.001 41.856 40.800 0.092 0.000 1.144 146 D HN 0.610 nan 8.370 nan 0.000 0.458 147 E N -0.209 120.087 120.200 0.159 0.000 2.199 147 E HA -0.217 4.145 4.350 0.019 0.000 0.208 147 E C 0.264 176.747 176.600 -0.194 0.000 1.310 147 E CA 0.747 57.179 56.400 0.054 0.000 0.709 147 E CB -1.350 28.329 29.700 -0.035 0.000 1.127 147 E HN 0.420 nan 8.360 nan 0.000 0.354 148 A N 0.406 123.257 122.820 0.052 0.000 2.208 148 A HA -0.109 4.222 4.320 0.019 0.000 0.209 148 A C 1.639 179.223 177.584 -0.001 0.000 1.161 148 A CA 0.961 53.047 52.037 0.081 0.000 0.782 148 A CB -0.443 18.652 19.000 0.159 0.000 0.816 148 A HN 0.622 nan 8.150 nan 0.000 0.477 149 H N -1.832 117.283 119.070 0.074 0.000 2.495 149 H HA -0.081 4.484 4.556 0.015 0.000 0.287 149 H C 1.782 177.113 175.328 0.005 0.000 1.033 149 H CA 1.264 57.371 56.048 0.099 0.000 1.307 149 H CB -1.189 28.678 29.762 0.175 0.000 1.401 149 H HN 0.388 nan 8.280 nan 0.000 0.555 150 C N 1.269 120.088 119.300 -0.802 0.000 2.400 150 C HA -0.089 4.382 4.460 0.019 0.000 0.291 150 C C 2.680 177.393 174.990 -0.462 0.000 1.372 150 C CA 0.784 59.349 59.018 -0.755 0.000 1.800 150 C CB -1.557 25.397 27.740 -1.310 0.000 1.869 150 C HN 0.601 nan 8.230 nan 0.000 0.533 151 I N -0.138 120.354 120.570 -0.129 0.000 3.419 151 I HA 0.037 4.219 4.170 0.019 0.000 0.286 151 I C 1.068 177.408 176.117 0.372 0.000 1.268 151 I CA 0.444 61.846 61.300 0.171 0.000 1.414 151 I CB 0.011 38.157 38.000 0.242 0.000 1.074 151 I HN 0.194 nan 8.210 nan 0.000 0.457 152 S N 0.494 116.380 115.700 0.311 0.000 2.462 152 S HA 0.123 4.604 4.470 0.019 0.000 0.294 152 S C 1.079 175.742 174.600 0.104 0.000 1.144 152 S CA -0.711 57.626 58.200 0.228 0.000 1.088 152 S CB 1.128 64.480 63.200 0.252 0.000 1.009 152 S HN 0.478 nan 8.310 nan 0.000 0.484 153 Q N 3.896 123.477 119.800 -0.366 0.000 2.170 153 Q HA -0.146 4.206 4.340 0.019 0.000 0.203 153 Q C 0.667 176.342 176.000 -0.541 0.000 0.976 153 Q CA 1.512 56.882 55.803 -0.721 0.000 0.858 153 Q CB -0.389 27.738 28.738 -1.018 0.000 0.907 153 Q HN 0.932 nan 8.270 nan 0.000 0.433 154 W N 2.042 123.315 121.300 -0.044 0.000 2.825 154 W HA 0.234 4.905 4.660 0.018 0.000 0.243 154 W C 1.432 177.989 176.519 0.063 0.000 1.293 154 W CA 0.012 57.346 57.345 -0.018 0.000 1.403 154 W CB -0.196 29.238 29.460 -0.044 0.000 1.134 154 W HN 0.186 nan 8.180 nan 0.000 0.666 155 G N 0.137 109.106 108.800 0.282 0.000 2.508 155 G HA2 0.023 3.995 3.960 0.019 0.000 0.278 155 G HA3 0.023 3.995 3.960 0.019 0.000 0.278 155 G C 0.455 175.549 174.900 0.325 0.000 1.389 155 G CA -0.113 45.195 45.100 0.347 0.000 1.050 155 G HN 0.384 nan 8.290 nan 0.000 0.522 156 H N -1.471 117.724 119.070 0.209 0.000 2.529 156 H HA 0.206 4.772 4.556 0.017 0.000 0.277 156 H C -0.544 174.885 175.328 0.169 0.000 1.004 156 H CA 0.524 56.675 56.048 0.171 0.000 1.167 156 H CB 0.786 30.642 29.762 0.156 0.000 1.445 156 H HN 0.363 nan 8.280 nan 0.000 0.554 157 D N 0.406 120.661 120.400 -0.242 0.000 3.453 157 D HA 0.068 4.720 4.640 0.019 0.000 0.312 157 D C -1.140 175.081 176.300 -0.132 0.000 1.349 157 D CA -0.536 53.305 54.000 -0.266 0.000 0.739 157 D CB -0.783 39.709 40.800 -0.512 0.000 1.312 157 D HN 0.105 nan 8.370 nan 0.000 0.628 158 F N 1.912 121.775 119.950 -0.145 0.000 2.602 158 F HA 0.321 4.857 4.527 0.015 0.000 0.385 158 F C 0.073 175.791 175.800 -0.138 0.000 1.063 158 F CA 0.362 58.278 58.000 -0.141 0.000 1.233 158 F CB 0.332 39.264 39.000 -0.114 0.000 1.067 158 F HN -0.029 nan 8.300 nan 0.000 0.564 159 R N 7.900 127.766 120.500 -1.057 0.000 2.480 159 R HA 0.273 4.625 4.340 0.019 0.000 0.306 159 R C -1.885 173.732 176.300 -1.138 0.000 0.958 159 R CA -1.702 53.910 56.100 -0.813 0.000 0.861 159 R CB 1.508 31.528 30.300 -0.467 0.000 1.171 159 R HN 0.387 nan 8.270 nan 0.000 0.445 160 P HA -0.205 nan 4.420 nan 0.000 0.218 160 P C 0.450 177.648 177.300 -0.170 0.000 1.149 160 P CA 1.291 64.174 63.100 -0.362 0.000 0.817 160 P CB 0.398 32.070 31.700 -0.048 0.000 0.785 161 E N -0.776 119.348 120.200 -0.127 0.000 2.347 161 E HA -0.171 4.190 4.350 0.019 0.000 0.196 161 E C 1.825 178.417 176.600 -0.014 0.000 1.008 161 E CA 0.894 57.267 56.400 -0.045 0.000 0.852 161 E CB -1.313 28.368 29.700 -0.032 0.000 0.783 161 E HN 0.399 nan 8.360 nan 0.000 0.505 162 Y N 1.350 121.524 120.300 -0.211 0.000 2.420 162 Y HA 0.069 4.628 4.550 0.015 0.000 0.292 162 Y C 2.691 178.542 175.900 -0.082 0.000 1.119 162 Y CA 0.630 58.635 58.100 -0.158 0.000 1.229 162 Y CB -0.032 38.308 38.460 -0.200 0.000 1.026 162 Y HN 0.126 nan 8.280 nan 0.000 0.554 163 A N 0.790 123.659 122.820 0.081 0.000 1.894 163 A HA -0.387 3.945 4.320 0.019 0.000 0.220 163 A C 2.343 179.975 177.584 0.080 0.000 1.237 163 A CA 2.481 54.598 52.037 0.133 0.000 0.660 163 A CB -1.440 17.659 19.000 0.164 0.000 0.835 163 A HN 0.452 nan 8.150 nan 0.000 0.461 164 A N -0.811 122.030 122.820 0.035 0.000 2.178 164 A HA 0.067 4.399 4.320 0.019 0.000 0.218 164 A C 1.938 179.523 177.584 0.001 0.000 1.157 164 A CA 1.228 53.275 52.037 0.017 0.000 0.689 164 A CB -0.656 18.345 19.000 0.002 0.000 0.787 164 A HN 0.543 nan 8.150 nan 0.000 0.465 165 L N -0.801 120.400 121.223 -0.037 0.000 2.349 165 L HA -0.165 4.187 4.340 0.019 0.000 0.220 165 L C 2.414 179.303 176.870 0.032 0.000 1.130 165 L CA 0.811 55.616 54.840 -0.058 0.000 0.791 165 L CB -0.564 41.407 42.059 -0.148 0.000 0.918 165 L HN 0.523 nan 8.230 nan 0.000 0.444 166 G N -0.992 107.849 108.800 0.069 0.000 2.848 166 G HA2 -0.129 3.842 3.960 0.019 0.000 0.208 166 G HA3 -0.129 3.842 3.960 0.019 0.000 0.208 166 G C 1.375 176.336 174.900 0.101 0.000 1.152 166 G CA -0.075 45.086 45.100 0.102 0.000 0.789 166 G HN 0.437 nan 8.290 nan 0.000 0.531 167 Q N -0.557 119.293 119.800 0.084 0.000 2.354 167 Q HA 0.256 4.608 4.340 0.019 0.000 0.203 167 Q C 2.282 178.353 176.000 0.117 0.000 0.933 167 Q CA -0.012 55.836 55.803 0.074 0.000 0.901 167 Q CB 0.045 28.809 28.738 0.044 0.000 1.007 167 Q HN 0.417 nan 8.270 nan 0.000 0.495 168 L N 0.808 122.148 121.223 0.194 0.000 2.093 168 L HA -0.189 4.162 4.340 0.019 0.000 0.208 168 L C 2.465 179.631 176.870 0.494 0.000 1.085 168 L CA 1.382 56.438 54.840 0.359 0.000 0.755 168 L CB -0.379 41.859 42.059 0.298 0.000 0.904 168 L HN 0.246 nan 8.230 nan 0.000 0.435 169 R N -0.472 120.284 120.500 0.426 0.000 2.073 169 R HA -0.173 4.179 4.340 0.019 0.000 0.234 169 R C 2.173 178.509 176.300 0.059 0.000 1.134 169 R CA 0.998 57.193 56.100 0.159 0.000 0.952 169 R CB -0.704 29.624 30.300 0.046 0.000 0.850 169 R HN 0.247 nan 8.270 nan 0.000 0.433 170 Q N 0.749 120.578 119.800 0.049 0.000 2.077 170 Q HA -0.189 4.163 4.340 0.019 0.000 0.206 170 Q C 2.229 178.184 176.000 -0.074 0.000 0.989 170 Q CA 1.886 57.682 55.803 -0.012 0.000 0.853 170 Q CB -0.399 28.333 28.738 -0.009 0.000 0.907 170 Q HN 0.260 nan 8.270 nan 0.000 0.418 171 R N -0.056 120.378 120.500 -0.109 0.000 2.096 171 R HA -0.062 4.290 4.340 0.019 0.000 0.235 171 R C 0.026 176.000 176.300 -0.543 0.000 1.127 171 R CA 0.983 56.855 56.100 -0.380 0.000 0.968 171 R CB -0.100 29.886 30.300 -0.523 0.000 0.861 171 R HN 0.078 nan 8.270 nan 0.000 0.440 172 F N 1.198 121.171 119.950 0.038 0.000 2.453 172 F HA 0.395 4.931 4.527 0.016 0.000 0.358 172 F C -1.640 174.137 175.800 -0.038 0.000 1.129 172 F CA -2.619 55.399 58.000 0.029 0.000 1.200 172 F CB 2.021 41.095 39.000 0.124 0.000 1.431 172 F HN 0.033 nan 8.300 nan 0.000 0.503 173 P HA -0.077 nan 4.420 nan 0.000 0.222 173 P C 1.230 178.513 177.300 -0.029 0.000 1.153 173 P CA 1.181 64.266 63.100 -0.025 0.000 0.798 173 P CB 0.092 31.771 31.700 -0.034 0.000 0.796 174 T N -3.633 110.936 114.554 0.024 0.000 3.086 174 T HA 0.178 4.540 4.350 0.019 0.000 0.250 174 T C 0.581 175.293 174.700 0.020 0.000 1.074 174 T CA -0.384 61.723 62.100 0.011 0.000 0.988 174 T CB -0.639 68.245 68.868 0.027 0.000 0.988 174 T HN -0.136 nan 8.240 nan 0.000 0.530 175 L N 3.901 125.154 121.223 0.050 0.000 2.342 175 L HA 0.456 4.808 4.340 0.019 0.000 0.285 175 L C -2.622 174.274 176.870 0.043 0.000 1.095 175 L CA -2.612 52.283 54.840 0.093 0.000 0.843 175 L CB 0.299 42.489 42.059 0.220 0.000 1.201 175 L HN -0.094 nan 8.230 nan 0.000 0.445 176 P HA 0.086 nan 4.420 nan 0.000 0.265 176 P C -1.224 176.270 177.300 0.323 0.000 1.193 176 P CA 0.395 63.544 63.100 0.082 0.000 0.765 176 P CB 0.218 31.958 31.700 0.067 0.000 0.823 177 F N 2.168 122.120 119.950 0.002 0.000 2.546 177 F HA 0.603 5.138 4.527 0.014 0.000 0.320 177 F C 0.549 176.351 175.800 0.004 0.000 1.076 177 F CA -1.403 56.594 58.000 -0.005 0.000 0.928 177 F CB 1.458 40.461 39.000 0.005 0.000 1.189 177 F HN 0.222 nan 8.300 nan 0.000 0.465 178 M N 1.804 121.505 119.600 0.167 0.000 2.457 178 M HA 0.935 5.426 4.480 0.019 0.000 0.300 178 M C -1.803 174.537 176.300 0.067 0.000 1.141 178 M CA -0.785 54.580 55.300 0.107 0.000 0.901 178 M CB 2.527 35.181 32.600 0.090 0.000 1.687 178 M HN 0.544 nan 8.290 nan 0.000 0.449 179 A N 4.180 127.052 122.820 0.087 0.000 2.311 179 A HA 0.781 5.113 4.320 0.019 0.000 0.306 179 A C -1.420 176.225 177.584 0.102 0.000 1.189 179 A CA -0.645 51.445 52.037 0.088 0.000 0.791 179 A CB 0.735 19.804 19.000 0.115 0.000 1.172 179 A HN 0.814 nan 8.150 nan 0.000 0.481 180 L N 1.540 122.830 121.223 0.112 0.000 2.334 180 L HA 0.896 5.247 4.340 0.019 0.000 0.276 180 L C 0.384 177.358 176.870 0.173 0.000 1.014 180 L CA -0.189 54.733 54.840 0.138 0.000 0.815 180 L CB 2.241 44.405 42.059 0.175 0.000 1.268 180 L HN 0.704 nan 8.230 nan 0.000 0.428 181 T N 0.202 114.854 114.554 0.163 0.000 2.885 181 T HA 0.675 5.036 4.350 0.019 0.000 0.322 181 T C -0.221 174.545 174.700 0.110 0.000 1.387 181 T CA 0.270 62.499 62.100 0.216 0.000 1.041 181 T CB 1.653 70.714 68.868 0.323 0.000 1.287 181 T HN 0.639 nan 8.240 nan 0.000 0.491 182 A N 1.745 124.623 122.820 0.097 0.000 2.382 182 A HA 0.479 4.810 4.320 0.019 0.000 0.228 182 A C 0.766 178.382 177.584 0.053 0.000 1.217 182 A CA 0.121 52.187 52.037 0.048 0.000 0.923 182 A CB 0.446 19.499 19.000 0.088 0.000 0.979 182 A HN 0.693 nan 8.150 nan 0.000 0.515 183 T N 1.167 115.705 114.554 -0.026 0.000 3.209 183 T HA 0.610 4.972 4.350 0.019 0.000 0.366 183 T C -0.806 173.884 174.700 -0.016 0.000 1.293 183 T CA 0.424 62.475 62.100 -0.081 0.000 1.417 183 T CB 0.542 69.310 68.868 -0.168 0.000 1.013 183 T HN 0.671 nan 8.240 nan 0.000 0.572 184 A N 2.795 125.710 122.820 0.158 0.000 2.456 184 A HA 0.628 4.959 4.320 0.019 0.000 0.288 184 A C -0.255 177.493 177.584 0.274 0.000 1.042 184 A CA -1.032 51.141 52.037 0.227 0.000 0.738 184 A CB 1.028 20.159 19.000 0.219 0.000 1.266 184 A HN 0.594 nan 8.150 nan 0.000 0.407 185 D N 1.465 121.975 120.400 0.183 0.000 2.346 185 D HA 0.034 4.685 4.640 0.019 0.000 0.249 185 D C 0.734 177.037 176.300 0.005 0.000 1.308 185 D CA 0.373 54.372 54.000 -0.002 0.000 0.987 185 D CB 0.371 40.921 40.800 -0.418 0.000 1.114 185 D HN 0.390 nan 8.370 nan 0.000 0.529 186 D N -1.137 119.222 120.400 -0.069 0.000 2.092 186 D HA -0.175 4.477 4.640 0.019 0.000 0.193 186 D C 1.798 178.062 176.300 -0.061 0.000 0.994 186 D CA 2.586 56.557 54.000 -0.047 0.000 0.828 186 D CB -0.420 40.334 40.800 -0.077 0.000 0.963 186 D HN 0.484 nan 8.370 nan 0.000 0.450 187 T N -0.805 113.672 114.554 -0.129 0.000 2.597 187 T HA -0.207 4.155 4.350 0.019 0.000 0.267 187 T C 1.975 176.651 174.700 -0.041 0.000 1.053 187 T CA 2.352 64.343 62.100 -0.181 0.000 1.165 187 T CB -0.962 67.713 68.868 -0.321 0.000 0.863 187 T HN 0.210 nan 8.240 nan 0.000 0.427 188 T N 1.630 116.221 114.554 0.061 0.000 2.788 188 T HA -0.047 4.314 4.350 0.019 0.000 0.268 188 T C 2.176 176.971 174.700 0.159 0.000 1.044 188 T CA 0.980 63.186 62.100 0.178 0.000 1.139 188 T CB -0.163 68.838 68.868 0.221 0.000 0.867 188 T HN 0.361 nan 8.240 nan 0.000 0.454 189 R N 0.877 121.448 120.500 0.119 0.000 2.070 189 R HA -0.076 4.276 4.340 0.019 0.000 0.233 189 R C 2.815 179.170 176.300 0.092 0.000 1.137 189 R CA 1.450 57.619 56.100 0.115 0.000 0.945 189 R CB -0.295 30.066 30.300 0.101 0.000 0.845 189 R HN 0.515 nan 8.270 nan 0.000 0.430 190 Q N 0.315 120.148 119.800 0.056 0.000 2.077 190 Q HA -0.226 4.125 4.340 0.019 0.000 0.206 190 Q C 1.770 177.811 176.000 0.069 0.000 0.989 190 Q CA 1.699 57.525 55.803 0.038 0.000 0.853 190 Q CB -0.205 28.526 28.738 -0.011 0.000 0.907 190 Q HN 0.264 nan 8.270 nan 0.000 0.418 191 D N 0.397 120.858 120.400 0.102 0.000 2.144 191 D HA -0.096 4.556 4.640 0.019 0.000 0.200 191 D C 1.687 178.080 176.300 0.156 0.000 0.978 191 D CA 0.723 54.818 54.000 0.158 0.000 0.833 191 D CB -0.075 40.888 40.800 0.271 0.000 0.961 191 D HN 0.173 nan 8.370 nan 0.000 0.470 192 I N -0.383 120.281 120.570 0.157 0.000 2.151 192 I HA -0.288 3.893 4.170 0.019 0.000 0.243 192 I C 2.411 178.611 176.117 0.138 0.000 1.080 192 I CA 0.702 62.096 61.300 0.158 0.000 1.339 192 I CB -0.192 37.905 38.000 0.162 0.000 1.039 192 I HN -0.047 nan 8.210 nan 0.000 0.409 193 V N 0.660 120.644 119.914 0.116 0.000 2.295 193 V HA -0.304 3.828 4.120 0.019 0.000 0.246 193 V C 2.617 178.766 176.094 0.092 0.000 1.049 193 V CA 2.094 64.453 62.300 0.099 0.000 1.024 193 V CB -0.788 31.081 31.823 0.076 0.000 0.648 193 V HN 0.419 nan 8.190 nan 0.000 0.447 194 R N -0.157 120.395 120.500 0.087 0.000 2.070 194 R HA -0.148 4.204 4.340 0.019 0.000 0.233 194 R C 2.244 178.601 176.300 0.095 0.000 1.137 194 R CA 1.827 57.974 56.100 0.079 0.000 0.945 194 R CB -0.288 30.058 30.300 0.077 0.000 0.845 194 R HN 0.452 nan 8.270 nan 0.000 0.430 195 L N 0.422 121.716 121.223 0.117 0.000 2.240 195 L HA -0.066 4.285 4.340 0.019 0.000 0.211 195 L C 2.110 179.061 176.870 0.136 0.000 1.106 195 L CA 0.647 55.561 54.840 0.124 0.000 0.793 195 L CB -0.060 42.084 42.059 0.141 0.000 0.927 195 L HN 0.241 nan 8.230 nan 0.000 0.446 196 L N -0.471 120.845 121.223 0.155 0.000 2.509 196 L HA 0.182 4.534 4.340 0.019 0.000 0.222 196 L C 1.134 178.137 176.870 0.222 0.000 1.123 196 L CA 0.352 55.316 54.840 0.207 0.000 0.856 196 L CB -0.412 41.783 42.059 0.227 0.000 0.985 196 L HN 0.406 nan 8.230 nan 0.000 0.456 197 G N 1.607 110.489 108.800 0.137 0.000 2.324 197 G HA2 -0.262 3.709 3.960 0.019 0.000 0.292 197 G HA3 -0.262 3.709 3.960 0.019 0.000 0.292 197 G C -0.013 174.908 174.900 0.035 0.000 1.079 197 G CA -0.287 44.856 45.100 0.072 0.000 1.026 197 G HN 0.185 nan 8.290 nan 0.000 0.506 198 L N 0.040 121.306 121.223 0.071 0.000 2.455 198 L HA 0.187 4.538 4.340 0.019 0.000 0.272 198 L C 0.816 177.684 176.870 -0.004 0.000 1.174 198 L CA -0.580 54.288 54.840 0.047 0.000 0.869 198 L CB 0.633 42.745 42.059 0.089 0.000 1.130 198 L HN 0.279 nan 8.230 nan 0.000 0.474 199 N N 2.996 121.669 118.700 -0.044 0.000 2.469 199 N HA 0.028 4.780 4.740 0.019 0.000 0.239 199 N C -0.335 175.164 175.510 -0.018 0.000 1.053 199 N CA -0.164 52.861 53.050 -0.042 0.000 0.937 199 N CB 0.172 38.614 38.487 -0.075 0.000 1.163 199 N HN 0.440 nan 8.380 nan 0.000 0.509 200 D N 2.124 122.520 120.400 -0.007 0.000 2.886 200 D HA -0.147 4.504 4.640 0.019 0.000 0.221 200 D C -2.293 174.010 176.300 0.004 0.000 1.227 200 D CA 0.190 54.190 54.000 -0.000 0.000 0.746 200 D CB -0.037 40.760 40.800 -0.005 0.000 0.935 200 D HN 0.421 nan 8.370 nan 0.000 0.399 201 P HA 0.174 nan 4.420 nan 0.000 0.279 201 P C 0.112 177.423 177.300 0.018 0.000 1.252 201 P CA -0.853 62.260 63.100 0.021 0.000 0.811 201 P CB 0.875 32.598 31.700 0.039 0.000 1.035 202 L N 2.650 123.883 121.223 0.017 0.000 2.369 202 L HA 0.268 4.620 4.340 0.019 0.000 0.279 202 L C -0.180 176.700 176.870 0.017 0.000 1.108 202 L CA -0.331 54.516 54.840 0.011 0.000 0.852 202 L CB -0.461 41.600 42.059 0.004 0.000 1.169 202 L HN 0.202 nan 8.230 nan 0.000 0.452 203 I N 5.872 126.452 120.570 0.016 0.000 2.287 203 I HA 0.223 4.404 4.170 0.019 0.000 0.290 203 I C -0.042 176.080 176.117 0.009 0.000 1.069 203 I CA -0.099 61.213 61.300 0.020 0.000 1.237 203 I CB 0.993 39.009 38.000 0.027 0.000 1.418 203 I HN 0.656 nan 8.210 nan 0.000 0.481 204 Q N 7.163 126.963 119.800 0.000 0.000 2.340 204 Q HA 0.509 4.861 4.340 0.019 0.000 0.259 204 Q C -0.948 175.034 176.000 -0.029 0.000 0.964 204 Q CA -0.555 55.238 55.803 -0.017 0.000 0.900 204 Q CB 1.387 30.107 28.738 -0.030 0.000 1.228 204 Q HN 0.657 nan 8.270 nan 0.000 0.449 205 I N 3.241 123.792 120.570 -0.033 0.000 2.460 205 I HA 0.187 4.369 4.170 0.019 0.000 0.277 205 I C 0.188 176.235 176.117 -0.116 0.000 1.057 205 I CA -0.335 60.929 61.300 -0.060 0.000 1.179 205 I CB 1.430 39.435 38.000 0.009 0.000 1.329 205 I HN 0.538 nan 8.210 nan 0.000 0.478 206 S N 2.805 118.394 115.700 -0.186 0.000 2.611 206 S HA 0.046 4.528 4.470 0.019 0.000 0.252 206 S C 0.562 175.011 174.600 -0.251 0.000 1.369 206 S CA -0.250 57.838 58.200 -0.187 0.000 0.975 206 S CB 0.749 63.835 63.200 -0.189 0.000 0.937 206 S HN 0.705 nan 8.310 nan 0.000 0.584 207 S N -0.873 114.737 115.700 -0.151 0.000 2.603 207 S HA 0.281 4.763 4.470 0.019 0.000 0.268 207 S C 0.194 174.715 174.600 -0.131 0.000 1.317 207 S CA -0.294 57.879 58.200 -0.045 0.000 1.012 207 S CB -0.080 63.139 63.200 0.032 0.000 0.926 207 S HN 0.490 nan 8.310 nan 0.000 0.539 208 F N 0.344 120.298 119.950 0.008 0.000 2.695 208 F HA 0.318 4.853 4.527 0.012 0.000 0.303 208 F C 0.983 176.883 175.800 0.166 0.000 1.091 208 F CA -0.352 57.654 58.000 0.011 0.000 1.300 208 F CB 0.229 39.105 39.000 -0.207 0.000 1.071 208 F HN 0.492 nan 8.300 nan 0.000 0.578 209 D N 1.636 122.206 120.400 0.282 0.000 2.417 209 D HA 0.017 4.669 4.640 0.019 0.000 0.250 209 D C 0.122 176.549 176.300 0.212 0.000 1.166 209 D CA 0.136 54.295 54.000 0.265 0.000 0.881 209 D CB 0.653 41.566 40.800 0.188 0.000 1.164 209 D HN -0.067 nan 8.370 nan 0.000 0.467 210 R N 5.882 126.521 120.500 0.233 0.000 2.391 210 R HA 0.182 4.534 4.340 0.019 0.000 0.310 210 R C -1.725 174.641 176.300 0.110 0.000 1.174 210 R CA -1.631 54.543 56.100 0.124 0.000 1.118 210 R CB 0.693 31.041 30.300 0.081 0.000 1.134 210 R HN 0.386 nan 8.270 nan 0.000 0.524 211 P HA -0.133 nan 4.420 nan 0.000 0.222 211 P C 0.589 177.909 177.300 0.034 0.000 1.147 211 P CA 1.017 64.162 63.100 0.076 0.000 0.790 211 P CB 0.225 31.963 31.700 0.064 0.000 0.780 212 N N 0.016 118.722 118.700 0.011 0.000 2.467 212 N HA -0.035 4.716 4.740 0.019 0.000 0.184 212 N C 0.493 175.973 175.510 -0.049 0.000 1.106 212 N CA 0.189 53.233 53.050 -0.011 0.000 0.892 212 N CB -0.569 37.911 38.487 -0.011 0.000 0.969 212 N HN 0.213 nan 8.380 nan 0.000 0.454 213 I N 1.600 122.113 120.570 -0.095 0.000 2.342 213 I HA 0.146 4.327 4.170 0.019 0.000 0.291 213 I C 0.708 176.619 176.117 -0.344 0.000 1.010 213 I CA -0.791 60.365 61.300 -0.238 0.000 1.308 213 I CB 1.007 38.796 38.000 -0.352 0.000 1.400 213 I HN -0.012 nan 8.210 nan 0.000 0.488 214 R N 6.697 127.049 120.500 -0.246 0.000 2.221 214 R HA 0.294 4.645 4.340 0.019 0.000 0.327 214 R C -1.614 174.562 176.300 -0.206 0.000 1.033 214 R CA -0.384 55.621 56.100 -0.159 0.000 0.887 214 R CB 0.612 30.898 30.300 -0.024 0.000 1.057 214 R HN 0.404 nan 8.270 nan 0.000 0.455 215 Y N 5.009 125.388 120.300 0.132 0.000 2.327 215 Y HA 0.311 4.873 4.550 0.019 0.000 0.336 215 Y C 0.330 176.290 175.900 0.100 0.000 1.035 215 Y CA -0.405 57.798 58.100 0.172 0.000 1.165 215 Y CB 1.281 39.890 38.460 0.248 0.000 1.181 215 Y HN 0.342 nan 8.280 nan 0.000 0.494 216 M N 4.511 124.247 119.600 0.227 0.000 2.644 216 M HA 0.554 5.046 4.480 0.019 0.000 0.304 216 M C -1.218 175.097 176.300 0.026 0.000 1.215 216 M CA -0.964 54.387 55.300 0.085 0.000 0.871 216 M CB 2.382 35.007 32.600 0.043 0.000 1.740 216 M HN 0.702 nan 8.290 nan 0.000 0.464 217 L N 1.609 122.782 121.223 -0.083 0.000 2.393 217 L HA 0.854 5.206 4.340 0.019 0.000 0.260 217 L C -1.770 174.965 176.870 -0.225 0.000 1.002 217 L CA -0.553 54.199 54.840 -0.146 0.000 0.818 217 L CB 2.733 44.689 42.059 -0.172 0.000 1.369 217 L HN 0.884 nan 8.230 nan 0.000 0.412 218 M N 2.625 122.023 119.600 -0.336 0.000 2.327 218 M HA 0.454 4.946 4.480 0.019 0.000 0.298 218 M C -1.479 174.705 176.300 -0.194 0.000 1.065 218 M CA -0.346 54.735 55.300 -0.365 0.000 0.916 218 M CB 2.158 34.319 32.600 -0.732 0.000 1.630 218 M HN 0.608 nan 8.290 nan 0.000 0.442 219 E N 3.726 123.883 120.200 -0.072 0.000 2.259 219 E HA 0.226 4.587 4.350 0.019 0.000 0.281 219 E C -0.921 175.723 176.600 0.073 0.000 1.037 219 E CA -0.393 56.019 56.400 0.020 0.000 0.854 219 E CB 0.926 30.642 29.700 0.026 0.000 1.051 219 E HN 0.481 nan 8.360 nan 0.000 0.409 220 K N 1.823 122.277 120.400 0.090 0.000 2.440 220 K HA 0.180 4.512 4.320 0.019 0.000 0.270 220 K C -0.709 176.047 176.600 0.261 0.000 0.980 220 K CA 0.545 56.922 56.287 0.150 0.000 0.953 220 K CB 0.296 32.814 32.500 0.030 0.000 0.925 220 K HN 0.462 nan 8.250 nan 0.000 0.497 221 F N 2.185 122.172 119.950 0.061 0.000 3.608 221 F HA 0.049 4.587 4.527 0.019 0.000 0.333 221 F C -1.231 174.613 175.800 0.073 0.000 0.908 221 F CA -0.457 57.572 58.000 0.047 0.000 1.598 221 F CB 0.093 39.114 39.000 0.036 0.000 1.904 221 F HN 0.579 nan 8.300 nan 0.000 0.867 222 K N 4.401 124.571 120.400 -0.383 0.000 3.393 222 K HA -0.145 4.187 4.320 0.019 0.000 0.272 222 K C -2.250 174.364 176.600 0.024 0.000 1.004 222 K CA 0.633 56.797 56.287 -0.205 0.000 0.764 222 K CB -0.685 31.656 32.500 -0.265 0.000 1.373 222 K HN 0.419 nan 8.250 nan 0.000 0.458 223 P HA -0.197 nan 4.420 nan 0.000 0.216 223 P C 1.453 178.910 177.300 0.261 0.000 1.150 223 P CA 1.200 64.432 63.100 0.219 0.000 0.837 223 P CB 0.085 31.880 31.700 0.159 0.000 0.786 224 L N -0.082 121.248 121.223 0.178 0.000 2.046 224 L HA -0.166 4.186 4.340 0.019 0.000 0.208 224 L C 2.339 179.236 176.870 0.045 0.000 1.077 224 L CA 1.692 56.557 54.840 0.041 0.000 0.747 224 L CB -1.112 40.930 42.059 -0.029 0.000 0.896 224 L HN -0.064 nan 8.230 nan 0.000 0.432 225 D N -0.370 120.069 120.400 0.065 0.000 2.117 225 D HA -0.179 4.472 4.640 0.019 0.000 0.198 225 D C 2.283 178.665 176.300 0.138 0.000 0.982 225 D CA 1.085 55.130 54.000 0.076 0.000 0.828 225 D CB -0.186 40.652 40.800 0.063 0.000 0.967 225 D HN 0.442 nan 8.370 nan 0.000 0.464 226 Q N 0.075 120.002 119.800 0.212 0.000 2.096 226 Q HA -0.138 4.213 4.340 0.019 0.000 0.204 226 Q C 2.258 178.473 176.000 0.358 0.000 0.982 226 Q CA 0.748 56.763 55.803 0.354 0.000 0.850 226 Q CB -0.119 28.952 28.738 0.554 0.000 0.901 226 Q HN 0.180 nan 8.270 nan 0.000 0.422 227 L N -0.063 121.246 121.223 0.143 0.000 2.056 227 L HA -0.146 4.206 4.340 0.019 0.000 0.207 227 L C 2.036 178.975 176.870 0.115 0.000 1.078 227 L CA 1.602 56.448 54.840 0.010 0.000 0.749 227 L CB -0.301 41.651 42.059 -0.178 0.000 0.901 227 L HN 0.203 nan 8.230 nan 0.000 0.433 228 M N -0.475 119.168 119.600 0.071 0.000 2.108 228 M HA -0.213 4.279 4.480 0.019 0.000 0.261 228 M C 2.472 178.822 176.300 0.084 0.000 1.066 228 M CA 1.734 57.071 55.300 0.061 0.000 1.107 228 M CB -1.381 31.238 32.600 0.032 0.000 1.356 228 M HN 0.380 nan 8.290 nan 0.000 0.406 229 R N -0.640 119.932 120.500 0.120 0.000 2.075 229 R HA -0.203 4.148 4.340 0.019 0.000 0.232 229 R C 2.317 178.673 176.300 0.093 0.000 1.126 229 R CA 1.345 57.505 56.100 0.101 0.000 0.963 229 R CB -0.557 29.814 30.300 0.119 0.000 0.858 229 R HN 0.296 nan 8.270 nan 0.000 0.435 230 Y N 1.160 121.514 120.300 0.090 0.000 2.040 230 Y HA -0.326 4.236 4.550 0.019 0.000 0.275 230 Y C 2.107 177.967 175.900 -0.066 0.000 1.171 230 Y CA 2.227 60.362 58.100 0.059 0.000 1.123 230 Y CB -0.580 38.016 38.460 0.226 0.000 0.963 230 Y HN -0.130 nan 8.280 nan 0.000 0.493 231 V N 0.975 120.837 119.914 -0.086 0.000 2.261 231 V HA -0.363 3.769 4.120 0.019 0.000 0.246 231 V C 2.454 178.455 176.094 -0.156 0.000 1.047 231 V CA 2.208 64.412 62.300 -0.160 0.000 1.015 231 V CB -0.913 30.942 31.823 0.053 0.000 0.642 231 V HN 0.476 nan 8.190 nan 0.000 0.446 232 Q N 0.267 120.023 119.800 -0.074 0.000 2.047 232 Q HA -0.332 4.020 4.340 0.019 0.000 0.211 232 Q C 2.084 178.015 176.000 -0.114 0.000 1.005 232 Q CA 2.339 58.106 55.803 -0.060 0.000 0.866 232 Q CB -0.652 28.071 28.738 -0.025 0.000 0.938 232 Q HN 0.723 nan 8.270 nan 0.000 0.414 233 E N 0.303 120.397 120.200 -0.177 0.000 2.409 233 E HA -0.136 4.225 4.350 0.019 0.000 0.198 233 E C 1.915 178.366 176.600 -0.248 0.000 1.024 233 E CA 0.242 56.529 56.400 -0.190 0.000 0.861 233 E CB 0.099 29.683 29.700 -0.193 0.000 0.788 233 E HN 0.251 nan 8.360 nan 0.000 0.521 234 Q N 0.305 119.896 119.800 -0.348 0.000 2.437 234 Q HA -0.044 4.307 4.340 0.019 0.000 0.210 234 Q C 0.088 176.039 176.000 -0.081 0.000 0.972 234 Q CA 0.443 56.089 55.803 -0.261 0.000 0.903 234 Q CB -0.101 28.431 28.738 -0.342 0.000 0.967 234 Q HN 0.240 nan 8.270 nan 0.000 0.486 235 R N -0.457 120.004 120.500 -0.065 0.000 3.225 235 R HA -0.281 4.070 4.340 0.019 0.000 0.245 235 R C 0.884 177.190 176.300 0.010 0.000 0.928 235 R CA 0.317 56.403 56.100 -0.023 0.000 0.632 235 R CB -2.295 27.989 30.300 -0.026 0.000 1.038 235 R HN 0.524 nan 8.270 nan 0.000 0.461 236 G N -0.689 108.133 108.800 0.036 0.000 2.241 236 G HA2 -0.362 3.609 3.960 0.019 0.000 0.244 236 G HA3 -0.362 3.609 3.960 0.019 0.000 0.244 236 G C 0.245 175.198 174.900 0.088 0.000 0.998 236 G CA 0.376 45.511 45.100 0.058 0.000 0.621 236 G HN 0.386 nan 8.290 nan 0.000 0.519 237 K N 1.830 122.297 120.400 0.111 0.000 2.518 237 K HA 0.348 4.679 4.320 0.019 0.000 0.276 237 K C 1.262 177.978 176.600 0.192 0.000 0.974 237 K CA 0.663 57.036 56.287 0.143 0.000 0.986 237 K CB 0.431 33.038 32.500 0.178 0.000 0.901 237 K HN 0.631 nan 8.250 nan 0.000 0.497 238 S N 0.823 116.559 115.700 0.060 0.000 2.576 238 S HA 0.492 4.974 4.470 0.019 0.000 0.276 238 S C 0.301 174.713 174.600 -0.314 0.000 1.339 238 S CA -0.349 57.827 58.200 -0.041 0.000 1.039 238 S CB 1.361 64.485 63.200 -0.127 0.000 0.902 238 S HN 0.742 nan 8.310 nan 0.000 0.516 239 G N 0.887 109.441 108.800 -0.411 0.000 2.646 239 G HA2 0.591 4.563 3.960 0.019 0.000 0.291 239 G HA3 0.591 4.563 3.960 0.019 0.000 0.291 239 G C -1.523 173.062 174.900 -0.525 0.000 1.445 239 G CA -1.006 43.418 45.100 -1.126 0.000 0.814 239 G HN 0.788 nan 8.290 nan 0.000 0.495 240 I N 0.373 120.622 120.570 -0.536 0.000 2.509 240 I HA 0.499 4.680 4.170 0.019 0.000 0.293 240 I C -0.688 175.225 176.117 -0.340 0.000 1.020 240 I CA -0.786 60.226 61.300 -0.480 0.000 1.088 240 I CB 2.269 39.942 38.000 -0.544 0.000 1.267 240 I HN 0.195 nan 8.210 nan 0.000 0.430 241 I N 5.776 126.152 120.570 -0.323 0.000 2.418 241 I HA 0.305 4.486 4.170 0.019 0.000 0.287 241 I C -1.199 174.776 176.117 -0.237 0.000 1.008 241 I CA -0.615 60.608 61.300 -0.127 0.000 1.104 241 I CB 1.422 39.424 38.000 0.005 0.000 1.264 241 I HN 0.355 nan 8.210 nan 0.000 0.438 242 Y N 4.969 125.252 120.300 -0.029 0.000 2.326 242 Y HA 0.477 5.039 4.550 0.020 0.000 0.337 242 Y C 0.117 176.071 175.900 0.090 0.000 1.023 242 Y CA -0.553 57.534 58.100 -0.022 0.000 1.143 242 Y CB 1.364 39.719 38.460 -0.175 0.000 1.183 242 Y HN 0.508 nan 8.280 nan 0.000 0.485 243 C N 2.003 121.458 119.300 0.258 0.000 2.889 243 C HA 0.278 4.750 4.460 0.019 0.000 0.307 243 C C 0.880 175.994 174.990 0.207 0.000 1.251 243 C CA -1.187 57.962 59.018 0.218 0.000 1.593 243 C CB 1.792 29.589 27.740 0.095 0.000 2.104 243 C HN 0.900 nan 8.230 nan 0.000 0.476 244 N N 0.081 118.898 118.700 0.195 0.000 2.270 244 N HA 0.064 4.815 4.740 0.019 0.000 0.198 244 N C -0.122 175.461 175.510 0.122 0.000 1.117 244 N CA 0.094 53.246 53.050 0.171 0.000 0.845 244 N CB 0.115 38.715 38.487 0.187 0.000 0.980 244 N HN 0.747 nan 8.380 nan 0.000 0.486 245 S N -1.565 114.187 115.700 0.086 0.000 2.546 245 S HA 0.390 4.871 4.470 0.019 0.000 0.274 245 S C 0.536 175.123 174.600 -0.023 0.000 1.121 245 S CA -1.033 57.189 58.200 0.036 0.000 0.887 245 S CB 2.559 65.778 63.200 0.032 0.000 1.094 245 S HN 0.147 nan 8.310 nan 0.000 0.474 246 R N 1.263 121.713 120.500 -0.083 0.000 2.105 246 R HA -0.065 4.286 4.340 0.019 0.000 0.239 246 R C 1.950 178.137 176.300 -0.188 0.000 1.135 246 R CA 1.854 57.815 56.100 -0.232 0.000 0.967 246 R CB -0.837 29.252 30.300 -0.353 0.000 0.861 246 R HN 0.827 nan 8.270 nan 0.000 0.442 247 A N 0.647 123.400 122.820 -0.112 0.000 2.016 247 A HA -0.052 4.280 4.320 0.019 0.000 0.217 247 A C 1.881 179.413 177.584 -0.087 0.000 1.162 247 A CA 1.046 53.027 52.037 -0.093 0.000 0.662 247 A CB -0.151 18.810 19.000 -0.066 0.000 0.812 247 A HN 0.329 nan 8.150 nan 0.000 0.450 248 K N -0.352 120.004 120.400 -0.074 0.000 2.025 248 K HA -0.061 4.271 4.320 0.019 0.000 0.207 248 K C 1.886 178.418 176.600 -0.114 0.000 1.049 248 K CA 1.369 57.597 56.287 -0.098 0.000 0.933 248 K CB -0.354 32.108 32.500 -0.062 0.000 0.714 248 K HN 0.268 nan 8.250 nan 0.000 0.438 249 V N 1.806 121.672 119.914 -0.080 0.000 2.219 249 V HA -0.316 3.816 4.120 0.019 0.000 0.248 249 V C 2.067 178.120 176.094 -0.067 0.000 1.053 249 V CA 1.959 64.223 62.300 -0.061 0.000 1.009 249 V CB -0.453 31.354 31.823 -0.026 0.000 0.636 249 V HN 0.365 nan 8.190 nan 0.000 0.445 250 E N -0.172 119.979 120.200 -0.081 0.000 2.049 250 E HA -0.274 4.087 4.350 0.019 0.000 0.198 250 E C 2.011 178.574 176.600 -0.062 0.000 1.007 250 E CA 1.745 58.108 56.400 -0.060 0.000 0.809 250 E CB -0.277 29.376 29.700 -0.077 0.000 0.749 250 E HN 0.610 nan 8.360 nan 0.000 0.450 251 D N -0.282 120.070 120.400 -0.079 0.000 2.117 251 D HA -0.116 4.535 4.640 0.019 0.000 0.197 251 D C 1.973 178.215 176.300 -0.096 0.000 0.987 251 D CA 1.366 55.317 54.000 -0.082 0.000 0.829 251 D CB -0.500 40.246 40.800 -0.091 0.000 0.961 251 D HN 0.118 nan 8.370 nan 0.000 0.460 252 T N 0.397 114.876 114.554 -0.126 0.000 2.821 252 T HA -0.058 4.304 4.350 0.019 0.000 0.267 252 T C 1.998 176.644 174.700 -0.089 0.000 1.046 252 T CA 1.225 63.239 62.100 -0.143 0.000 1.139 252 T CB -0.239 68.510 68.868 -0.199 0.000 0.871 252 T HN 0.190 nan 8.240 nan 0.000 0.454 253 A N 1.734 124.512 122.820 -0.069 0.000 1.858 253 A HA 0.108 4.440 4.320 0.019 0.000 0.216 253 A C 2.680 180.243 177.584 -0.035 0.000 1.190 253 A CA 1.919 53.930 52.037 -0.045 0.000 0.617 253 A CB -1.260 17.722 19.000 -0.030 0.000 0.827 253 A HN 0.501 nan 8.150 nan 0.000 0.443 254 A N 0.169 122.967 122.820 -0.037 0.000 1.883 254 A HA -0.213 4.119 4.320 0.019 0.000 0.217 254 A C 2.230 179.795 177.584 -0.031 0.000 1.186 254 A CA 1.694 53.713 52.037 -0.029 0.000 0.624 254 A CB -0.584 18.397 19.000 -0.031 0.000 0.822 254 A HN 0.603 nan 8.150 nan 0.000 0.444 255 R N -0.420 120.055 120.500 -0.042 0.000 2.091 255 R HA -0.112 4.240 4.340 0.019 0.000 0.238 255 R C 2.095 178.379 176.300 -0.025 0.000 1.136 255 R CA 1.544 57.621 56.100 -0.038 0.000 0.959 255 R CB -0.764 29.504 30.300 -0.053 0.000 0.856 255 R HN 0.495 nan 8.270 nan 0.000 0.437 256 L N 1.074 122.282 121.223 -0.025 0.000 2.012 256 L HA -0.238 4.113 4.340 0.019 0.000 0.210 256 L C 2.785 179.655 176.870 -0.001 0.000 1.073 256 L CA 1.552 56.388 54.840 -0.007 0.000 0.748 256 L CB -0.546 41.513 42.059 0.000 0.000 0.891 256 L HN 0.255 nan 8.230 nan 0.000 0.431 257 Q N -0.448 119.349 119.800 -0.006 0.000 2.096 257 Q HA -0.296 4.056 4.340 0.019 0.000 0.208 257 Q C 2.407 178.406 176.000 -0.002 0.000 0.993 257 Q CA 2.346 58.147 55.803 -0.003 0.000 0.862 257 Q CB -0.311 28.423 28.738 -0.007 0.000 0.915 257 Q HN 0.579 nan 8.270 nan 0.000 0.416 258 S N -0.013 115.684 115.700 -0.007 0.000 2.442 258 S HA -0.099 4.383 4.470 0.019 0.000 0.236 258 S C 1.311 175.909 174.600 -0.003 0.000 1.007 258 S CA 0.878 59.074 58.200 -0.006 0.000 0.965 258 S CB 0.116 63.310 63.200 -0.011 0.000 0.773 258 S HN 0.111 nan 8.310 nan 0.000 0.504 259 K N 0.689 121.089 120.400 -0.000 0.000 2.437 259 K HA 0.333 4.664 4.320 0.019 0.000 0.205 259 K C 1.190 177.794 176.600 0.007 0.000 1.026 259 K CA 0.444 56.733 56.287 0.003 0.000 1.153 259 K CB -0.239 32.264 32.500 0.004 0.000 0.863 259 K HN 0.539 nan 8.250 nan 0.000 0.502 260 G N 1.559 110.363 108.800 0.007 0.000 2.143 260 G HA2 -0.262 3.709 3.960 0.019 0.000 0.249 260 G HA3 -0.262 3.709 3.960 0.019 0.000 0.249 260 G C 0.096 175.006 174.900 0.015 0.000 0.981 260 G CA -0.133 44.972 45.100 0.010 0.000 0.665 260 G HN 0.327 nan 8.290 nan 0.000 0.528 261 I N 1.681 122.262 120.570 0.018 0.000 2.342 261 I HA 0.362 4.543 4.170 0.019 0.000 0.291 261 I C 1.126 177.259 176.117 0.027 0.000 1.010 261 I CA -0.254 61.063 61.300 0.029 0.000 1.308 261 I CB 1.771 39.794 38.000 0.039 0.000 1.400 261 I HN 0.153 nan 8.210 nan 0.000 0.488 262 S N 6.533 122.252 115.700 0.032 0.000 2.686 262 S HA 0.484 4.966 4.470 0.019 0.000 0.324 262 S C -0.113 174.506 174.600 0.031 0.000 1.172 262 S CA -0.553 57.666 58.200 0.030 0.000 1.127 262 S CB -0.464 62.757 63.200 0.035 0.000 1.338 262 S HN 0.663 nan 8.310 nan 0.000 0.547 263 A N 3.978 126.806 122.820 0.013 0.000 2.374 263 A HA 0.883 5.214 4.320 0.019 0.000 0.305 263 A C -0.148 177.423 177.584 -0.022 0.000 1.053 263 A CA -0.434 51.599 52.037 -0.008 0.000 0.726 263 A CB 1.540 20.537 19.000 -0.004 0.000 1.229 263 A HN 1.210 nan 8.150 nan 0.000 0.431 264 A N 1.017 123.808 122.820 -0.047 0.000 2.386 264 A HA 0.930 5.262 4.320 0.019 0.000 0.308 264 A C 0.145 177.708 177.584 -0.035 0.000 1.128 264 A CA -0.114 51.904 52.037 -0.031 0.000 0.789 264 A CB 1.237 20.229 19.000 -0.013 0.000 1.325 264 A HN 2.291 nan 8.150 nan 0.000 0.437 265 A N -0.148 122.679 122.820 0.012 0.000 2.310 265 A HA 0.639 4.970 4.320 0.019 0.000 0.299 265 A C -1.121 176.535 177.584 0.119 0.000 1.147 265 A CA -0.170 51.905 52.037 0.063 0.000 0.818 265 A CB 0.206 19.264 19.000 0.097 0.000 1.096 265 A HN 1.299 nan 8.150 nan 0.000 0.495 266 Y N 3.600 123.908 120.300 0.013 0.000 2.421 266 Y HA 0.606 5.167 4.550 0.019 0.000 0.339 266 Y C -0.338 175.625 175.900 0.105 0.000 0.996 266 Y CA -0.394 57.690 58.100 -0.027 0.000 1.046 266 Y CB 1.413 39.816 38.460 -0.094 0.000 1.226 266 Y HN 0.970 nan 8.280 nan 0.000 0.445 267 H N 2.405 121.297 119.070 -0.296 0.000 2.935 267 H HA 0.448 5.015 4.556 0.019 0.000 0.297 267 H C -0.297 174.884 175.328 -0.246 0.000 1.423 267 H CA -0.358 55.602 56.048 -0.146 0.000 1.161 267 H CB 0.925 30.662 29.762 -0.041 0.000 1.841 267 H HN 0.683 nan 8.280 nan 0.000 0.506 268 A N 0.627 123.432 122.820 -0.026 0.000 1.997 268 A HA -0.114 4.217 4.320 0.019 0.000 0.221 268 A C 2.090 179.634 177.584 -0.067 0.000 1.172 268 A CA 2.168 54.179 52.037 -0.043 0.000 0.645 268 A CB -1.285 17.747 19.000 0.054 0.000 0.813 268 A HN 0.869 nan 8.150 nan 0.000 0.454 269 G N -1.167 107.681 108.800 0.081 0.000 3.181 269 G HA2 0.398 4.370 3.960 0.019 0.000 0.219 269 G HA3 0.398 4.370 3.960 0.019 0.000 0.219 269 G C 0.345 175.147 174.900 -0.162 0.000 1.182 269 G CA -0.312 44.827 45.100 0.065 0.000 0.791 269 G HN 0.389 nan 8.290 nan 0.000 0.537 270 L N 0.808 121.749 121.223 -0.470 0.000 2.379 270 L HA 0.377 4.729 4.340 0.019 0.000 0.269 270 L C 0.562 177.288 176.870 -0.240 0.000 1.084 270 L CA -1.007 53.592 54.840 -0.403 0.000 0.802 270 L CB 1.354 43.062 42.059 -0.584 0.000 1.175 270 L HN 0.327 nan 8.230 nan 0.000 0.448 271 E N 1.140 121.243 120.200 -0.162 0.000 2.366 271 E HA 0.092 4.454 4.350 0.019 0.000 0.266 271 E C -0.166 176.373 176.600 -0.103 0.000 1.051 271 E CA -0.733 55.604 56.400 -0.104 0.000 0.884 271 E CB 0.822 30.482 29.700 -0.067 0.000 1.006 271 E HN 0.442 nan 8.360 nan 0.000 0.417 272 N N 2.422 121.080 118.700 -0.071 0.000 2.094 272 N HA -0.255 4.497 4.740 0.019 0.000 0.191 272 N C 1.493 176.982 175.510 -0.036 0.000 1.023 272 N CA 2.108 55.128 53.050 -0.050 0.000 0.857 272 N CB -0.679 37.791 38.487 -0.028 0.000 1.013 272 N HN 0.795 nan 8.380 nan 0.000 0.426 273 N N 0.263 118.944 118.700 -0.031 0.000 2.453 273 N HA -0.068 4.684 4.740 0.019 0.000 0.183 273 N C 1.359 176.855 175.510 -0.023 0.000 1.041 273 N CA 0.605 53.644 53.050 -0.019 0.000 0.900 273 N CB -0.082 38.396 38.487 -0.015 0.000 0.961 273 N HN -0.059 nan 8.380 nan 0.000 0.443 274 V N 0.406 120.290 119.914 -0.050 0.000 2.446 274 V HA -0.009 4.122 4.120 0.019 0.000 0.244 274 V C 2.440 178.503 176.094 -0.052 0.000 1.039 274 V CA 1.174 63.440 62.300 -0.057 0.000 1.045 274 V CB -0.486 31.285 31.823 -0.087 0.000 0.681 274 V HN 0.275 nan 8.190 nan 0.000 0.459 275 R N 0.677 121.118 120.500 -0.097 0.000 2.080 275 R HA -0.167 4.185 4.340 0.019 0.000 0.236 275 R C 2.402 178.806 176.300 0.174 0.000 1.137 275 R CA 1.730 57.812 56.100 -0.030 0.000 0.943 275 R CB -0.731 29.480 30.300 -0.149 0.000 0.846 275 R HN 0.504 nan 8.270 nan 0.000 0.431 276 A N 0.850 123.725 122.820 0.093 0.000 2.019 276 A HA -0.224 4.108 4.320 0.019 0.000 0.219 276 A C 1.710 179.335 177.584 0.068 0.000 1.164 276 A CA 1.879 53.967 52.037 0.084 0.000 0.644 276 A CB -0.433 18.595 19.000 0.046 0.000 0.805 276 A HN 0.288 nan 8.150 nan 0.000 0.449 277 D N -0.718 119.713 120.400 0.052 0.000 2.123 277 D HA -0.089 4.562 4.640 0.019 0.000 0.200 277 D C 1.868 178.208 176.300 0.066 0.000 0.976 277 D CA 1.282 55.309 54.000 0.044 0.000 0.831 277 D CB -0.068 40.747 40.800 0.025 0.000 0.974 277 D HN 0.114 nan 8.370 nan 0.000 0.469 278 V N 0.499 120.466 119.914 0.088 0.000 2.255 278 V HA -0.282 3.849 4.120 0.019 0.000 0.247 278 V C 2.559 178.724 176.094 0.117 0.000 1.051 278 V CA 2.266 64.632 62.300 0.109 0.000 1.018 278 V CB -0.675 31.263 31.823 0.193 0.000 0.641 278 V HN 0.343 nan 8.190 nan 0.000 0.445 279 Q N -0.284 119.594 119.800 0.130 0.000 2.084 279 Q HA -0.281 4.071 4.340 0.019 0.000 0.202 279 Q C 2.300 178.367 176.000 0.112 0.000 0.978 279 Q CA 2.298 58.160 55.803 0.098 0.000 0.844 279 Q CB -0.174 28.611 28.738 0.079 0.000 0.898 279 Q HN 0.777 nan 8.270 nan 0.000 0.426 280 E N -0.219 120.031 120.200 0.083 0.000 2.072 280 E HA -0.169 4.193 4.350 0.019 0.000 0.190 280 E C 1.725 178.360 176.600 0.059 0.000 0.982 280 E CA 0.848 57.281 56.400 0.056 0.000 0.803 280 E CB 0.169 29.893 29.700 0.040 0.000 0.755 280 E HN 0.205 nan 8.360 nan 0.000 0.453 281 K N -0.032 120.415 120.400 0.078 0.000 2.209 281 K HA -0.140 4.192 4.320 0.019 0.000 0.204 281 K C 1.964 178.637 176.600 0.122 0.000 1.048 281 K CA 0.747 57.081 56.287 0.078 0.000 0.940 281 K CB -0.266 32.277 32.500 0.071 0.000 0.729 281 K HN 0.209 nan 8.250 nan 0.000 0.451 282 F N 2.455 122.384 119.950 -0.036 0.000 2.187 282 F HA -0.112 4.426 4.527 0.019 0.000 0.295 282 F C 2.621 178.387 175.800 -0.057 0.000 1.091 282 F CA 1.133 59.097 58.000 -0.059 0.000 1.308 282 F CB -0.339 38.608 39.000 -0.088 0.000 1.030 282 F HN -0.053 nan 8.300 nan 0.000 0.487 283 Q N 1.039 120.823 119.800 -0.026 0.000 2.112 283 Q HA -0.205 4.147 4.340 0.019 0.000 0.206 283 Q C 1.932 177.851 176.000 -0.135 0.000 0.987 283 Q CA 1.988 57.721 55.803 -0.118 0.000 0.858 283 Q CB -0.303 28.413 28.738 -0.036 0.000 0.905 283 Q HN 0.424 nan 8.270 nan 0.000 0.420 284 R N 0.265 120.720 120.500 -0.075 0.000 2.310 284 R HA 0.068 4.420 4.340 0.019 0.000 0.202 284 R C -0.307 175.946 176.300 -0.079 0.000 0.933 284 R CA 0.601 56.662 56.100 -0.066 0.000 1.054 284 R CB 0.180 30.462 30.300 -0.029 0.000 0.985 284 R HN 0.186 nan 8.270 nan 0.000 0.489 285 D N 0.717 121.048 120.400 -0.115 0.000 2.800 285 D HA -0.171 4.480 4.640 0.019 0.000 0.232 285 D C -0.193 176.093 176.300 -0.023 0.000 1.137 285 D CA 0.827 54.771 54.000 -0.093 0.000 0.718 285 D CB -0.727 40.009 40.800 -0.107 0.000 1.084 285 D HN 0.341 nan 8.370 nan 0.000 0.432 286 D N -0.282 120.122 120.400 0.007 0.000 2.213 286 D HA 0.036 4.688 4.640 0.019 0.000 0.205 286 D C 1.188 177.520 176.300 0.052 0.000 0.961 286 D CA 0.638 54.654 54.000 0.026 0.000 0.853 286 D CB 0.632 41.450 40.800 0.030 0.000 0.967 286 D HN 0.328 nan 8.370 nan 0.000 0.496 287 L N 0.970 122.254 121.223 0.101 0.000 2.325 287 L HA 0.248 4.599 4.340 0.019 0.000 0.278 287 L C 1.457 178.439 176.870 0.187 0.000 1.023 287 L CA -0.386 54.538 54.840 0.140 0.000 0.811 287 L CB 2.535 44.700 42.059 0.177 0.000 1.249 287 L HN -0.250 nan 8.230 nan 0.000 0.431 288 Q N 2.327 122.209 119.800 0.136 0.000 2.033 288 Q HA 0.140 4.491 4.340 0.019 0.000 0.196 288 Q C -0.046 176.086 176.000 0.219 0.000 0.970 288 Q CA 1.139 57.026 55.803 0.139 0.000 0.828 288 Q CB 0.399 29.198 28.738 0.101 0.000 0.895 288 Q HN 0.567 nan 8.270 nan 0.000 0.440 289 I N 0.822 121.451 120.570 0.098 0.000 2.498 289 I HA 0.266 4.447 4.170 0.019 0.000 0.290 289 I C -1.217 174.744 176.117 -0.260 0.000 1.032 289 I CA -0.891 60.374 61.300 -0.059 0.000 1.073 289 I CB 2.400 40.401 38.000 0.001 0.000 1.251 289 I HN -0.176 nan 8.210 nan 0.000 0.426 290 V N 6.883 126.440 119.914 -0.595 0.000 2.347 290 V HA 0.327 4.459 4.120 0.019 0.000 0.280 290 V C -0.071 175.787 176.094 -0.393 0.000 1.021 290 V CA -0.665 61.276 62.300 -0.597 0.000 0.847 290 V CB 1.684 32.885 31.823 -1.038 0.000 0.990 290 V HN 0.378 nan 8.190 nan 0.000 0.444 291 V N 4.637 124.421 119.914 -0.216 0.000 2.407 291 V HA 0.886 5.017 4.120 0.019 0.000 0.278 291 V C 0.391 176.437 176.094 -0.079 0.000 1.037 291 V CA -0.083 62.128 62.300 -0.148 0.000 0.900 291 V CB 1.058 32.829 31.823 -0.087 0.000 0.983 291 V HN 1.029 nan 8.190 nan 0.000 0.459 292 A N 3.489 126.257 122.820 -0.087 0.000 2.594 292 A HA 0.903 5.235 4.320 0.019 0.000 0.291 292 A C -0.056 177.641 177.584 0.187 0.000 1.105 292 A CA -0.149 51.926 52.037 0.064 0.000 0.694 292 A CB 1.841 20.831 19.000 -0.017 0.000 1.291 292 A HN 0.841 nan 8.150 nan 0.000 0.410 293 T N -1.688 113.021 114.554 0.259 0.000 2.833 293 T HA 0.432 4.793 4.350 0.019 0.000 0.292 293 T C 1.293 176.201 174.700 0.347 0.000 1.031 293 T CA 0.278 62.540 62.100 0.270 0.000 0.937 293 T CB 0.049 69.044 68.868 0.212 0.000 1.256 293 T HN 1.698 nan 8.240 nan 0.000 0.551 294 V N -1.810 118.256 119.914 0.254 0.000 3.284 294 V HA 0.227 4.358 4.120 0.019 0.000 0.273 294 V C 1.431 177.648 176.094 0.206 0.000 1.178 294 V CA 0.664 63.074 62.300 0.183 0.000 1.177 294 V CB -2.491 29.396 31.823 0.106 0.000 0.793 294 V HN 1.031 nan 8.190 nan 0.000 0.536 301 N N 2.343 121.056 118.700 0.020 0.000 2.708 301 N HA -0.223 4.529 4.740 0.019 0.000 0.255 301 N C -0.212 175.289 175.510 -0.014 0.000 1.046 301 N CA 1.094 54.149 53.050 0.008 0.000 0.715 301 N CB -0.716 37.781 38.487 0.017 0.000 0.895 301 N HN 0.659 nan 8.380 nan 0.000 0.545 302 K N 0.851 121.228 120.400 -0.038 0.000 2.201 302 K HA 0.281 4.613 4.320 0.019 0.000 0.278 302 K C -1.728 174.815 176.600 -0.094 0.000 1.027 302 K CA -2.091 54.134 56.287 -0.104 0.000 0.909 302 K CB 1.142 33.511 32.500 -0.218 0.000 1.062 302 K HN -0.164 nan 8.250 nan 0.000 0.465 303 P HA -0.084 nan 4.420 nan 0.000 0.221 303 P C -0.456 176.795 177.300 -0.081 0.000 1.150 303 P CA 0.912 63.972 63.100 -0.067 0.000 0.800 303 P CB 0.072 31.742 31.700 -0.050 0.000 0.787 304 N N -0.218 118.411 118.700 -0.118 0.000 3.040 304 N HA 0.126 4.878 4.740 0.019 0.000 0.305 304 N C -1.017 174.393 175.510 -0.168 0.000 1.611 304 N CA -0.543 52.434 53.050 -0.121 0.000 1.049 304 N CB -0.042 38.375 38.487 -0.116 0.000 1.342 304 N HN -0.195 nan 8.380 nan 0.000 0.497 305 V N 1.788 121.617 119.914 -0.141 0.000 2.406 305 V HA 0.296 4.428 4.120 0.019 0.000 0.272 305 V C 1.383 177.436 176.094 -0.068 0.000 1.043 305 V CA -0.637 61.584 62.300 -0.131 0.000 0.915 305 V CB 1.576 33.358 31.823 -0.068 0.000 0.988 305 V HN 0.395 nan 8.190 nan 0.000 0.466 306 R N 3.443 123.908 120.500 -0.057 0.000 2.140 306 R HA 0.193 4.545 4.340 0.019 0.000 0.213 306 R C 0.182 176.590 176.300 0.181 0.000 1.059 306 R CA 0.783 56.917 56.100 0.057 0.000 1.000 306 R CB 0.262 30.625 30.300 0.105 0.000 0.910 306 R HN 0.719 nan 8.270 nan 0.000 0.455 307 F N -2.148 117.854 119.950 0.086 0.000 2.601 307 F HA 0.634 5.173 4.527 0.019 0.000 0.309 307 F C -1.071 174.806 175.800 0.129 0.000 1.089 307 F CA -1.404 56.675 58.000 0.132 0.000 0.940 307 F CB 1.467 40.594 39.000 0.212 0.000 1.273 307 F HN -0.416 nan 8.300 nan 0.000 0.450 308 V N 3.844 123.979 119.914 0.369 0.000 2.487 308 V HA 0.582 4.713 4.120 0.019 0.000 0.298 308 V C -0.796 175.529 176.094 0.384 0.000 1.028 308 V CA -0.765 61.679 62.300 0.240 0.000 0.860 308 V CB 1.764 33.696 31.823 0.182 0.000 0.991 308 V HN 0.796 nan 8.190 nan 0.000 0.427 309 V N 4.587 124.712 119.914 0.352 0.000 2.459 309 V HA 0.480 4.611 4.120 0.019 0.000 0.295 309 V C -0.357 175.921 176.094 0.307 0.000 1.029 309 V CA -0.726 61.792 62.300 0.364 0.000 0.874 309 V CB 1.702 33.751 31.823 0.376 0.000 0.985 309 V HN 0.777 nan 8.190 nan 0.000 0.438 310 H N 4.165 123.488 119.070 0.423 0.000 2.556 310 H HA 0.235 4.802 4.556 0.019 0.000 0.310 310 H C 0.168 175.738 175.328 0.404 0.000 1.057 310 H CA -0.215 56.087 56.048 0.423 0.000 1.264 310 H CB 1.684 31.690 29.762 0.408 0.000 1.404 310 H HN 0.730 nan 8.280 nan 0.000 0.462 311 F N 2.227 122.338 119.950 0.268 0.000 2.416 311 F HA -0.018 4.521 4.527 0.019 0.000 0.296 311 F C 0.247 176.171 175.800 0.207 0.000 1.099 311 F CA 0.439 58.521 58.000 0.136 0.000 1.427 311 F CB 0.629 39.623 39.000 -0.011 0.000 1.079 311 F HN 0.449 nan 8.300 nan 0.000 0.536 312 D N 0.362 120.951 120.400 0.315 0.000 2.457 312 D HA 0.238 4.890 4.640 0.019 0.000 0.240 312 D C -0.701 175.765 176.300 0.277 0.000 1.041 312 D CA -0.482 53.655 54.000 0.228 0.000 0.861 312 D CB 2.630 43.579 40.800 0.248 0.000 1.394 312 D HN -0.042 nan 8.370 nan 0.000 0.473 313 I N 1.705 122.415 120.570 0.234 0.000 2.474 313 I HA 0.140 4.322 4.170 0.019 0.000 0.287 313 I C -2.125 174.093 176.117 0.168 0.000 1.048 313 I CA -1.606 59.819 61.300 0.209 0.000 1.383 313 I CB 1.082 39.223 38.000 0.235 0.000 1.412 313 I HN 0.049 nan 8.210 nan 0.000 0.531 314 P HA 0.169 nan 4.420 nan 0.000 0.271 314 P C -0.294 177.048 177.300 0.071 0.000 1.244 314 P CA -0.145 63.014 63.100 0.097 0.000 0.793 314 P CB 0.465 32.196 31.700 0.051 0.000 0.984 315 R N 0.129 120.677 120.500 0.078 0.000 2.276 315 R HA 0.118 4.469 4.340 0.019 0.000 0.196 315 R C 0.031 176.356 176.300 0.042 0.000 0.961 315 R CA 0.409 56.550 56.100 0.068 0.000 1.024 315 R CB -0.451 29.898 30.300 0.083 0.000 0.940 315 R HN 0.645 nan 8.270 nan 0.000 0.480 316 N N -1.988 116.724 118.700 0.021 0.000 2.591 316 N HA 0.179 4.930 4.740 0.019 0.000 0.263 316 N C 0.159 175.588 175.510 -0.136 0.000 1.308 316 N CA -0.737 52.292 53.050 -0.034 0.000 0.837 316 N CB 0.528 39.056 38.487 0.068 0.000 1.548 316 N HN -0.285 nan 8.380 nan 0.000 0.493 317 I N 0.146 120.514 120.570 -0.336 0.000 2.226 317 I HA -0.253 3.929 4.170 0.019 0.000 0.245 317 I C 1.561 177.581 176.117 -0.161 0.000 1.100 317 I CA 1.476 62.480 61.300 -0.493 0.000 1.374 317 I CB -0.267 37.006 38.000 -1.211 0.000 1.057 317 I HN 0.647 nan 8.210 nan 0.000 0.413 318 E N 0.795 120.943 120.200 -0.086 0.000 2.065 318 E HA -0.225 4.137 4.350 0.019 0.000 0.201 318 E C 2.314 178.852 176.600 -0.104 0.000 1.016 318 E CA 2.002 58.345 56.400 -0.096 0.000 0.818 318 E CB -0.269 29.044 29.700 -0.645 0.000 0.749 318 E HN 0.315 nan 8.360 nan 0.000 0.453 319 S N -0.510 115.162 115.700 -0.048 0.000 2.368 319 S HA -0.171 4.311 4.470 0.019 0.000 0.225 319 S C 1.785 176.418 174.600 0.055 0.000 1.030 319 S CA 1.139 59.384 58.200 0.075 0.000 0.999 319 S CB -0.434 62.845 63.200 0.132 0.000 0.844 319 S HN 0.381 nan 8.310 nan 0.000 0.459 320 Y N 0.775 121.004 120.300 -0.118 0.000 2.224 320 Y HA -0.225 4.336 4.550 0.018 0.000 0.289 320 Y C 2.183 178.063 175.900 -0.034 0.000 1.146 320 Y CA 1.544 59.520 58.100 -0.206 0.000 1.182 320 Y CB -0.488 37.744 38.460 -0.380 0.000 0.983 320 Y HN 0.322 nan 8.280 nan 0.000 0.524 321 Y N 1.476 121.734 120.300 -0.071 0.000 2.200 321 Y HA -0.264 4.299 4.550 0.022 0.000 0.290 321 Y C 2.511 178.393 175.900 -0.031 0.000 1.137 321 Y CA 2.168 60.245 58.100 -0.038 0.000 1.163 321 Y CB -0.413 38.108 38.460 0.101 0.000 0.988 321 Y HN 0.420 nan 8.280 nan 0.000 0.518 322 Q N -0.438 119.392 119.800 0.051 0.000 2.079 322 Q HA -0.175 4.176 4.340 0.019 0.000 0.200 322 Q C 1.858 177.826 176.000 -0.054 0.000 0.974 322 Q CA 1.768 57.565 55.803 -0.010 0.000 0.840 322 Q CB -0.544 28.242 28.738 0.079 0.000 0.898 322 Q HN 0.540 nan 8.270 nan 0.000 0.430 323 E N 1.161 121.333 120.200 -0.047 0.000 2.051 323 E HA -0.160 4.202 4.350 0.019 0.000 0.192 323 E C 2.266 178.897 176.600 0.052 0.000 0.991 323 E CA 1.921 58.291 56.400 -0.049 0.000 0.799 323 E CB -0.105 29.511 29.700 -0.140 0.000 0.748 323 E HN 0.620 nan 8.360 nan 0.000 0.449 324 T N -1.756 112.781 114.554 -0.028 0.000 2.915 324 T HA -0.047 4.315 4.350 0.019 0.000 0.269 324 T C 2.025 176.678 174.700 -0.078 0.000 1.071 324 T CA 0.887 62.967 62.100 -0.034 0.000 1.132 324 T CB -0.475 68.289 68.868 -0.172 0.000 0.878 324 T HN 0.203 nan 8.240 nan 0.000 0.479 325 G N 1.318 110.002 108.800 -0.194 0.000 2.535 325 G HA2 -0.140 3.831 3.960 0.019 0.000 0.218 325 G HA3 -0.140 3.831 3.960 0.019 0.000 0.218 325 G C 1.746 176.585 174.900 -0.101 0.000 1.122 325 G CA 0.023 44.985 45.100 -0.231 0.000 0.769 325 G HN 0.523 nan 8.290 nan 0.000 0.549 326 R N 0.228 120.711 120.500 -0.029 0.000 2.237 326 R HA 0.161 4.512 4.340 0.019 0.000 0.219 326 R C 1.355 177.652 176.300 -0.004 0.000 1.080 326 R CA 0.440 56.545 56.100 0.009 0.000 0.995 326 R CB -0.090 30.256 30.300 0.077 0.000 0.875 326 R HN 0.343 nan 8.270 nan 0.000 0.462 327 A N 0.123 122.936 122.820 -0.012 0.000 2.302 327 A HA 0.507 4.839 4.320 0.019 0.000 0.285 327 A C 0.873 178.437 177.584 -0.034 0.000 1.105 327 A CA 0.161 52.189 52.037 -0.015 0.000 0.816 327 A CB 0.534 19.541 19.000 0.011 0.000 1.067 327 A HN 0.345 nan 8.150 nan 0.000 0.489 328 G N 1.034 109.813 108.800 -0.035 0.000 2.246 328 G HA2 -0.234 3.737 3.960 0.019 0.000 0.273 328 G HA3 -0.234 3.737 3.960 0.019 0.000 0.273 328 G C 0.760 175.636 174.900 -0.040 0.000 1.055 328 G CA 0.463 45.541 45.100 -0.035 0.000 0.851 328 G HN 0.728 nan 8.290 nan 0.000 0.500 329 R N 0.241 120.714 120.500 -0.045 0.000 2.237 329 R HA -0.037 4.314 4.340 0.019 0.000 0.219 329 R C 1.986 178.259 176.300 -0.045 0.000 1.080 329 R CA 1.517 57.589 56.100 -0.046 0.000 0.995 329 R CB -0.227 30.046 30.300 -0.045 0.000 0.875 329 R HN 0.712 nan 8.270 nan 0.000 0.462 330 D N -0.890 119.485 120.400 -0.043 0.000 2.363 330 D HA 0.002 4.653 4.640 0.019 0.000 0.220 330 D C 1.238 177.520 176.300 -0.031 0.000 0.994 330 D CA 0.888 54.865 54.000 -0.037 0.000 0.890 330 D CB -0.110 40.668 40.800 -0.036 0.000 0.906 330 D HN 0.247 nan 8.370 nan 0.000 0.530 331 G N -0.208 108.574 108.800 -0.029 0.000 2.205 331 G HA2 -0.279 3.692 3.960 0.019 0.000 0.261 331 G HA3 -0.279 3.692 3.960 0.019 0.000 0.261 331 G C 0.200 175.090 174.900 -0.016 0.000 0.980 331 G CA 0.390 45.477 45.100 -0.022 0.000 0.632 331 G HN 0.417 nan 8.290 nan 0.000 0.533 332 L N 0.950 122.163 121.223 -0.016 0.000 2.456 332 L HA 0.411 4.763 4.340 0.019 0.000 0.257 332 L C -1.795 175.070 176.870 -0.008 0.000 1.162 332 L CA -2.128 52.705 54.840 -0.011 0.000 0.808 332 L CB 0.331 42.383 42.059 -0.011 0.000 1.136 332 L HN -0.135 nan 8.230 nan 0.000 0.466 333 P HA 0.109 nan 4.420 nan 0.000 0.263 333 P C -0.938 176.367 177.300 0.009 0.000 1.195 333 P CA 0.282 63.382 63.100 0.001 0.000 0.762 333 P CB 0.792 32.497 31.700 0.007 0.000 0.799 334 A N 2.998 125.818 122.820 0.000 0.000 2.524 334 A HA 0.814 5.146 4.320 0.019 0.000 0.286 334 A C -0.970 176.624 177.584 0.017 0.000 1.203 334 A CA -0.461 51.591 52.037 0.024 0.000 0.736 334 A CB 1.533 20.542 19.000 0.016 0.000 1.322 334 A HN 0.478 nan 8.150 nan 0.000 0.424 335 E N -0.719 119.530 120.200 0.080 0.000 2.366 335 E HA 0.637 4.998 4.350 0.019 0.000 0.278 335 E C -1.283 175.409 176.600 0.153 0.000 0.923 335 E CA -0.741 55.714 56.400 0.091 0.000 0.761 335 E CB 2.085 31.880 29.700 0.158 0.000 1.231 335 E HN 1.204 nan 8.360 nan 0.000 0.443 336 A N 3.611 126.492 122.820 0.102 0.000 2.318 336 A HA 0.692 5.023 4.320 0.019 0.000 0.317 336 A C -1.018 176.717 177.584 0.251 0.000 1.159 336 A CA -0.702 51.463 52.037 0.214 0.000 0.799 336 A CB 1.145 20.270 19.000 0.208 0.000 1.194 336 A HN 0.586 nan 8.150 nan 0.000 0.479 337 M N 3.329 123.071 119.600 0.236 0.000 2.190 337 M HA 0.630 5.122 4.480 0.019 0.000 0.312 337 M C -1.701 174.736 176.300 0.228 0.000 0.990 337 M CA -0.893 54.458 55.300 0.085 0.000 0.927 337 M CB 1.374 33.787 32.600 -0.312 0.000 1.571 337 M HN 0.638 nan 8.290 nan 0.000 0.427 338 L N 5.506 126.855 121.223 0.210 0.000 2.282 338 L HA 0.679 5.031 4.340 0.019 0.000 0.288 338 L C -1.883 175.074 176.870 0.144 0.000 1.033 338 L CA 0.111 55.140 54.840 0.315 0.000 0.807 338 L CB 0.604 42.850 42.059 0.313 0.000 1.209 338 L HN 0.641 nan 8.230 nan 0.000 0.423 339 F N 5.946 125.932 119.950 0.060 0.000 2.411 339 F HA 0.415 4.954 4.527 0.019 0.000 0.355 339 F C -0.379 175.417 175.800 -0.007 0.000 1.117 339 F CA 0.063 58.032 58.000 -0.052 0.000 1.139 339 F CB 0.718 39.562 39.000 -0.260 0.000 1.120 339 F HN 0.470 nan 8.300 nan 0.000 0.493 340 Y N 3.033 123.334 120.300 0.000 0.000 2.545 340 Y HA 0.499 5.061 4.550 0.020 0.000 0.348 340 Y C -1.401 174.491 175.900 -0.014 0.000 1.002 340 Y CA -1.212 56.880 58.100 -0.014 0.000 1.039 340 Y CB 1.681 40.117 38.460 -0.040 0.000 1.271 340 Y HN 0.574 nan 8.280 nan 0.000 0.467 341 D N 6.375 126.255 120.400 -0.867 0.000 2.936 341 D HA 0.264 4.915 4.640 0.019 0.000 0.238 341 D C -2.322 173.314 176.300 -1.107 0.000 1.248 341 D CA -2.030 51.543 54.000 -0.713 0.000 0.903 341 D CB 3.179 43.782 40.800 -0.328 0.000 1.544 341 D HN 0.319 nan 8.370 nan 0.000 0.543 342 P HA -0.169 nan 4.420 nan 0.000 0.217 342 P C 1.162 178.377 177.300 -0.141 0.000 1.148 342 P CA 1.045 63.988 63.100 -0.263 0.000 0.828 342 P CB 0.199 31.892 31.700 -0.012 0.000 0.783 343 A N 0.696 123.434 122.820 -0.135 0.000 1.978 343 A HA -0.207 4.125 4.320 0.019 0.000 0.220 343 A C 1.985 179.557 177.584 -0.020 0.000 1.170 343 A CA 1.957 53.963 52.037 -0.052 0.000 0.636 343 A CB -1.155 17.814 19.000 -0.052 0.000 0.810 343 A HN 0.148 nan 8.150 nan 0.000 0.448 344 D N -0.282 120.053 120.400 -0.109 0.000 2.144 344 D HA -0.147 4.505 4.640 0.019 0.000 0.199 344 D C 1.847 178.220 176.300 0.121 0.000 0.984 344 D CA 1.160 55.160 54.000 -0.002 0.000 0.834 344 D CB -0.348 40.422 40.800 -0.049 0.000 0.955 344 D HN 0.339 nan 8.370 nan 0.000 0.465 345 M N 0.529 120.179 119.600 0.083 0.000 2.319 345 M HA 0.032 4.523 4.480 0.019 0.000 0.265 345 M C 2.215 178.601 176.300 0.143 0.000 1.068 345 M CA 0.390 55.790 55.300 0.166 0.000 1.118 345 M CB -0.513 32.223 32.600 0.225 0.000 1.395 345 M HN -0.052 nan 8.290 nan 0.000 0.435 346 A N -0.358 122.541 122.820 0.131 0.000 2.015 346 A HA -0.193 4.139 4.320 0.019 0.000 0.219 346 A C 2.057 179.757 177.584 0.193 0.000 1.163 346 A CA 0.758 52.875 52.037 0.133 0.000 0.646 346 A CB -0.986 18.081 19.000 0.111 0.000 0.806 346 A HN 0.746 nan 8.150 nan 0.000 0.448 347 W N 0.821 122.131 121.300 0.017 0.000 2.348 347 W HA -0.205 4.467 4.660 0.019 0.000 0.324 347 W C 1.651 178.189 176.519 0.032 0.000 1.209 347 W CA 1.599 58.956 57.345 0.021 0.000 1.275 347 W CB -0.498 28.973 29.460 0.018 0.000 1.175 347 W HN 0.279 nan 8.180 nan 0.000 0.461 348 L N 0.787 122.047 121.223 0.063 0.000 2.051 348 L HA -0.315 4.037 4.340 0.019 0.000 0.214 348 L C 2.789 179.605 176.870 -0.091 0.000 1.076 348 L CA 1.858 56.655 54.840 -0.073 0.000 0.758 348 L CB -1.015 41.083 42.059 0.065 0.000 0.890 348 L HN 0.076 nan 8.230 nan 0.000 0.433 349 R N -0.466 120.025 120.500 -0.016 0.000 2.081 349 R HA -0.182 4.170 4.340 0.019 0.000 0.235 349 R C 2.412 178.677 176.300 -0.059 0.000 1.131 349 R CA 1.419 57.511 56.100 -0.013 0.000 0.960 349 R CB -0.364 29.954 30.300 0.031 0.000 0.856 349 R HN 0.326 nan 8.270 nan 0.000 0.436 350 R N 0.562 121.009 120.500 -0.088 0.000 2.082 350 R HA -0.168 4.184 4.340 0.019 0.000 0.234 350 R C 2.359 178.525 176.300 -0.224 0.000 1.136 350 R CA 2.018 58.042 56.100 -0.126 0.000 0.935 350 R CB -0.561 29.674 30.300 -0.108 0.000 0.842 350 R HN 0.224 nan 8.270 nan 0.000 0.430 351 C N 0.522 119.576 119.300 -0.411 0.000 2.367 351 C HA -0.183 4.288 4.460 0.019 0.000 0.276 351 C C 2.633 177.499 174.990 -0.206 0.000 1.195 351 C CA 1.087 59.857 59.018 -0.413 0.000 1.756 351 C CB -1.106 26.297 27.740 -0.562 0.000 2.046 351 C HN 0.648 nan 8.230 nan 0.000 0.453 352 L N 1.171 122.307 121.223 -0.145 0.000 2.083 352 L HA -0.061 4.291 4.340 0.019 0.000 0.209 352 L C 2.173 179.015 176.870 -0.048 0.000 1.083 352 L CA 1.996 56.792 54.840 -0.073 0.000 0.752 352 L CB -0.894 41.144 42.059 -0.036 0.000 0.899 352 L HN 0.312 nan 8.230 nan 0.000 0.433 353 E N 0.531 120.702 120.200 -0.048 0.000 2.511 353 E HA -0.118 4.243 4.350 0.019 0.000 0.196 353 E C 0.861 177.447 176.600 -0.025 0.000 1.066 353 E CA 0.722 57.108 56.400 -0.023 0.000 0.871 353 E CB -0.070 29.624 29.700 -0.010 0.000 0.863 353 E HN 0.819 nan 8.360 nan 0.000 0.520 354 E N 0.379 120.554 120.200 -0.042 0.000 2.789 354 E HA 0.169 4.531 4.350 0.019 0.000 0.208 354 E C -0.016 176.564 176.600 -0.033 0.000 0.988 354 E CA -0.282 56.097 56.400 -0.034 0.000 1.092 354 E CB 0.336 30.012 29.700 -0.042 0.000 1.066 354 E HN -0.113 nan 8.360 nan 0.000 0.465 355 K N 2.047 122.429 120.400 -0.030 0.000 2.087 355 K HA 0.323 4.654 4.320 0.019 0.000 0.255 355 K C -2.378 174.214 176.600 -0.012 0.000 0.988 355 K CA -2.318 53.956 56.287 -0.022 0.000 0.915 355 K CB 0.703 33.190 32.500 -0.023 0.000 1.043 355 K HN 0.013 nan 8.250 nan 0.000 0.457 356 P HA -0.112 nan 4.420 nan 0.000 0.256 356 P C -0.460 176.838 177.300 -0.003 0.000 1.173 356 P CA 0.434 63.530 63.100 -0.006 0.000 0.768 356 P CB 0.330 32.026 31.700 -0.007 0.000 0.758 357 Q N 1.688 121.489 119.800 0.002 0.000 2.539 357 Q HA 0.305 4.657 4.340 0.019 0.000 0.268 357 Q C 1.143 177.148 176.000 0.008 0.000 1.109 357 Q CA 1.438 57.246 55.803 0.010 0.000 0.968 357 Q CB 0.168 28.914 28.738 0.013 0.000 1.309 357 Q HN 0.833 nan 8.270 nan 0.000 0.497 358 G N -0.047 108.763 108.800 0.017 0.000 2.293 358 G HA2 -0.186 3.785 3.960 0.019 0.000 0.282 358 G HA3 -0.186 3.785 3.960 0.019 0.000 0.282 358 G C 0.215 175.122 174.900 0.010 0.000 1.299 358 G CA 0.015 45.123 45.100 0.013 0.000 1.018 358 G HN 0.485 nan 8.290 nan 0.000 0.478 359 Q N -0.536 119.251 119.800 -0.022 0.000 2.045 359 Q HA -0.081 4.271 4.340 0.019 0.000 0.206 359 Q C 2.780 178.723 176.000 -0.095 0.000 0.991 359 Q CA 2.186 57.950 55.803 -0.066 0.000 0.851 359 Q CB -0.291 28.367 28.738 -0.133 0.000 0.911 359 Q HN 0.590 nan 8.270 nan 0.000 0.418 360 L N 0.407 121.567 121.223 -0.106 0.000 2.083 360 L HA -0.227 4.125 4.340 0.019 0.000 0.209 360 L C 2.787 179.636 176.870 -0.035 0.000 1.083 360 L CA 1.598 56.379 54.840 -0.099 0.000 0.752 360 L CB -0.484 41.523 42.059 -0.087 0.000 0.899 360 L HN 0.406 nan 8.230 nan 0.000 0.433 361 Q N 0.008 119.802 119.800 -0.010 0.000 2.119 361 Q HA -0.210 4.141 4.340 0.019 0.000 0.201 361 Q C 1.657 177.685 176.000 0.046 0.000 0.972 361 Q CA 1.589 57.402 55.803 0.016 0.000 0.847 361 Q CB 0.131 28.879 28.738 0.016 0.000 0.903 361 Q HN 0.432 nan 8.270 nan 0.000 0.433 362 D N 0.782 121.217 120.400 0.058 0.000 2.092 362 D HA -0.187 4.465 4.640 0.019 0.000 0.193 362 D C 1.924 178.293 176.300 0.116 0.000 0.994 362 D CA 1.355 55.415 54.000 0.100 0.000 0.828 362 D CB -0.296 40.567 40.800 0.106 0.000 0.963 362 D HN 0.358 nan 8.370 nan 0.000 0.450 363 I N 0.932 121.544 120.570 0.070 0.000 2.208 363 I HA -0.229 3.953 4.170 0.019 0.000 0.245 363 I C 2.449 178.649 176.117 0.138 0.000 1.097 363 I CA 1.113 62.474 61.300 0.102 0.000 1.363 363 I CB -0.178 37.825 38.000 0.005 0.000 1.051 363 I HN 0.026 nan 8.210 nan 0.000 0.413 364 E N 0.597 120.852 120.200 0.091 0.000 2.106 364 E HA -0.245 4.117 4.350 0.019 0.000 0.192 364 E C 2.349 179.013 176.600 0.108 0.000 0.984 364 E CA 0.836 57.292 56.400 0.093 0.000 0.806 364 E CB 0.031 29.764 29.700 0.054 0.000 0.750 364 E HN 0.339 nan 8.360 nan 0.000 0.458 365 R N 0.027 120.595 120.500 0.115 0.000 2.075 365 R HA -0.140 4.211 4.340 0.019 0.000 0.226 365 R C 2.480 178.863 176.300 0.138 0.000 1.114 365 R CA 1.085 57.250 56.100 0.108 0.000 0.972 365 R CB -0.416 29.941 30.300 0.094 0.000 0.869 365 R HN 0.296 nan 8.270 nan 0.000 0.437 366 H N 1.392 120.509 119.070 0.078 0.000 2.290 366 H HA -0.121 4.447 4.556 0.020 0.000 0.298 366 H C 1.428 176.805 175.328 0.081 0.000 1.087 366 H CA 2.097 58.193 56.048 0.080 0.000 1.291 366 H CB 0.142 29.957 29.762 0.088 0.000 1.369 366 H HN 0.167 nan 8.280 nan 0.000 0.492 367 K N -0.058 120.478 120.400 0.227 0.000 2.148 367 K HA -0.109 4.222 4.320 0.019 0.000 0.204 367 K C 2.333 178.955 176.600 0.037 0.000 1.050 367 K CA 0.859 57.240 56.287 0.156 0.000 0.942 367 K CB -0.023 32.604 32.500 0.212 0.000 0.724 367 K HN 0.140 nan 8.250 nan 0.000 0.446 368 L N 1.780 123.031 121.223 0.046 0.000 2.027 368 L HA -0.116 4.236 4.340 0.019 0.000 0.206 368 L C 1.556 178.421 176.870 -0.008 0.000 1.074 368 L CA 1.739 56.593 54.840 0.023 0.000 0.745 368 L CB -0.536 41.548 42.059 0.043 0.000 0.898 368 L HN 0.094 nan 8.230 nan 0.000 0.433 369 N N 0.238 118.929 118.700 -0.015 0.000 2.166 369 N HA -0.130 4.621 4.740 0.019 0.000 0.186 369 N C 1.767 177.233 175.510 -0.073 0.000 1.019 369 N CA 1.539 54.569 53.050 -0.033 0.000 0.856 369 N CB -0.386 38.079 38.487 -0.037 0.000 0.993 369 N HN 0.535 nan 8.380 nan 0.000 0.426 370 A N 0.271 123.014 122.820 -0.129 0.000 2.014 370 A HA -0.028 4.304 4.320 0.019 0.000 0.218 370 A C 2.205 179.686 177.584 -0.172 0.000 1.163 370 A CA 0.907 52.859 52.037 -0.141 0.000 0.652 370 A CB -0.303 18.612 19.000 -0.143 0.000 0.808 370 A HN 0.203 nan 8.150 nan 0.000 0.449 371 M N 0.216 119.711 119.600 -0.176 0.000 2.156 371 M HA 0.056 4.548 4.480 0.019 0.000 0.264 371 M C 1.925 178.160 176.300 -0.107 0.000 1.067 371 M CA 1.808 56.990 55.300 -0.196 0.000 1.131 371 M CB -0.788 31.722 32.600 -0.150 0.000 1.368 371 M HN 0.267 nan 8.290 nan 0.000 0.416 372 G N -0.870 107.894 108.800 -0.059 0.000 2.422 372 G HA2 -0.047 3.924 3.960 0.019 0.000 0.218 372 G HA3 -0.047 3.924 3.960 0.019 0.000 0.218 372 G C 1.463 176.322 174.900 -0.069 0.000 1.140 372 G CA 0.770 45.850 45.100 -0.033 0.000 0.775 372 G HN 0.636 nan 8.290 nan 0.000 0.545 373 A N 0.027 122.830 122.820 -0.030 0.000 2.072 373 A HA 0.292 4.624 4.320 0.019 0.000 0.216 373 A C 1.996 179.619 177.584 0.065 0.000 1.156 373 A CA 0.988 53.041 52.037 0.027 0.000 0.701 373 A CB -0.350 18.680 19.000 0.049 0.000 0.816 373 A HN 0.414 nan 8.150 nan 0.000 0.458 374 F N 1.034 120.855 119.950 -0.216 0.000 2.163 374 F HA 0.053 4.592 4.527 0.021 0.000 0.297 374 F C 2.330 177.898 175.800 -0.386 0.000 1.094 374 F CA 1.226 59.005 58.000 -0.370 0.000 1.290 374 F CB -0.280 38.428 39.000 -0.487 0.000 1.017 374 F HN 0.213 nan 8.300 nan 0.000 0.483 375 A N 0.311 122.875 122.820 -0.425 0.000 1.933 375 A HA -0.154 4.178 4.320 0.019 0.000 0.218 375 A C 1.801 179.021 177.584 -0.606 0.000 1.175 375 A CA 1.662 53.260 52.037 -0.732 0.000 0.628 375 A CB -0.743 17.530 19.000 -1.211 0.000 0.814 375 A HN 0.612 nan 8.150 nan 0.000 0.444 376 E N 0.320 120.299 120.200 -0.369 0.000 2.394 376 E HA 0.399 4.760 4.350 0.019 0.000 0.191 376 E C 0.391 176.903 176.600 -0.146 0.000 1.044 376 E CA -0.040 56.241 56.400 -0.198 0.000 0.939 376 E CB -0.059 29.595 29.700 -0.077 0.000 1.089 376 E HN 0.557 nan 8.360 nan 0.000 0.456 377 A N 1.364 124.059 122.820 -0.208 0.000 2.520 377 A HA -0.054 4.278 4.320 0.019 0.000 0.235 377 A C 0.722 178.244 177.584 -0.104 0.000 1.065 377 A CA 0.362 52.325 52.037 -0.124 0.000 0.764 377 A CB 0.302 19.111 19.000 -0.318 0.000 1.002 377 A HN 0.260 nan 8.150 nan 0.000 0.502 378 Q N -0.060 119.725 119.800 -0.025 0.000 2.135 378 Q HA 0.158 4.509 4.340 0.019 0.000 0.222 378 Q C -0.654 175.329 176.000 -0.029 0.000 0.808 378 Q CA 0.137 55.914 55.803 -0.043 0.000 1.049 378 Q CB 0.889 29.603 28.738 -0.040 0.000 1.168 378 Q HN 0.784 nan 8.270 nan 0.000 0.483 379 T N -0.290 114.249 114.554 -0.025 0.000 2.907 379 T HA 0.128 4.490 4.350 0.019 0.000 0.292 379 T C -0.604 174.049 174.700 -0.077 0.000 1.043 379 T CA -0.586 61.503 62.100 -0.018 0.000 1.003 379 T CB 1.917 70.823 68.868 0.063 0.000 1.084 379 T HN 0.263 nan 8.240 nan 0.000 0.483 380 C N 3.956 123.229 119.300 -0.044 0.000 2.155 380 C HA -0.045 4.427 4.460 0.019 0.000 0.396 380 C C 2.111 177.058 174.990 -0.072 0.000 1.545 380 C CA -0.008 58.989 59.018 -0.035 0.000 1.442 380 C CB -0.846 26.899 27.740 0.007 0.000 2.553 380 C HN 0.854 nan 8.230 nan 0.000 0.598 381 R N 3.915 124.365 120.500 -0.083 0.000 2.127 381 R HA -0.137 4.214 4.340 0.019 0.000 0.238 381 R C 2.324 178.635 176.300 0.018 0.000 1.134 381 R CA 1.716 57.752 56.100 -0.106 0.000 0.975 381 R CB -0.438 29.794 30.300 -0.114 0.000 0.865 381 R HN 0.801 nan 8.270 nan 0.000 0.447 382 R N 0.959 121.501 120.500 0.069 0.000 2.092 382 R HA -0.009 4.343 4.340 0.019 0.000 0.231 382 R C 2.366 178.703 176.300 0.062 0.000 1.119 382 R CA 0.853 57.010 56.100 0.093 0.000 0.970 382 R CB -0.121 30.299 30.300 0.199 0.000 0.864 382 R HN 0.156 nan 8.270 nan 0.000 0.440 383 L N -0.099 121.146 121.223 0.037 0.000 2.093 383 L HA -0.137 4.214 4.340 0.019 0.000 0.208 383 L C 2.298 179.167 176.870 -0.002 0.000 1.085 383 L CA 0.683 55.541 54.840 0.030 0.000 0.755 383 L CB -0.348 41.729 42.059 0.031 0.000 0.904 383 L HN 0.049 nan 8.230 nan 0.000 0.435 384 V N 0.354 120.221 119.914 -0.079 0.000 2.233 384 V HA -0.319 3.813 4.120 0.019 0.000 0.247 384 V C 2.436 178.476 176.094 -0.090 0.000 1.050 384 V CA 1.880 64.079 62.300 -0.169 0.000 1.010 384 V CB -0.483 31.169 31.823 -0.286 0.000 0.637 384 V HN 0.340 nan 8.190 nan 0.000 0.444 385 L N -0.775 120.399 121.223 -0.081 0.000 2.046 385 L HA -0.175 4.176 4.340 0.019 0.000 0.208 385 L C 2.429 179.314 176.870 0.024 0.000 1.077 385 L CA 1.111 55.892 54.840 -0.099 0.000 0.747 385 L CB -0.573 41.453 42.059 -0.054 0.000 0.896 385 L HN 0.305 nan 8.230 nan 0.000 0.432 386 L N -0.448 120.814 121.223 0.066 0.000 2.156 386 L HA -0.108 4.244 4.340 0.019 0.000 0.208 386 L C 2.097 178.990 176.870 0.039 0.000 1.095 386 L CA 1.504 56.403 54.840 0.098 0.000 0.770 386 L CB -1.414 40.722 42.059 0.129 0.000 0.914 386 L HN 0.353 nan 8.230 nan 0.000 0.439 387 N N -1.504 117.208 118.700 0.021 0.000 2.463 387 N HA -0.143 4.608 4.740 0.019 0.000 0.181 387 N C 1.753 177.235 175.510 -0.047 0.000 1.078 387 N CA 0.355 53.408 53.050 0.007 0.000 0.902 387 N CB 0.168 38.676 38.487 0.035 0.000 0.970 387 N HN 0.351 nan 8.380 nan 0.000 0.451 388 Y N 0.340 120.483 120.300 -0.262 0.000 2.286 388 Y HA -0.012 4.553 4.550 0.025 0.000 0.293 388 Y C 1.262 176.784 175.900 -0.631 0.000 1.124 388 Y CA 1.184 59.012 58.100 -0.453 0.000 1.178 388 Y CB -0.224 37.863 38.460 -0.623 0.000 1.010 388 Y HN -0.164 nan 8.280 nan 0.000 0.536 389 F N 0.198 119.936 119.950 -0.355 0.000 2.811 389 F HA 0.235 4.771 4.527 0.014 0.000 0.301 389 F C 1.949 177.563 175.800 -0.310 0.000 1.151 389 F CA 0.924 58.574 58.000 -0.582 0.000 1.412 389 F CB -0.148 38.009 39.000 -1.406 0.000 1.113 389 F HN 0.193 nan 8.300 nan 0.000 0.579 390 G N 0.417 109.166 108.800 -0.085 0.000 2.175 390 G HA2 -0.320 3.652 3.960 0.019 0.000 0.244 390 G HA3 -0.320 3.652 3.960 0.019 0.000 0.244 390 G C 0.365 175.294 174.900 0.048 0.000 0.982 390 G CA 0.050 45.137 45.100 -0.022 0.000 0.641 390 G HN 0.418 nan 8.290 nan 0.000 0.527 391 E N 1.027 121.280 120.200 0.089 0.000 2.069 391 E HA 0.490 4.851 4.350 0.019 0.000 0.254 391 E C 1.089 177.739 176.600 0.083 0.000 1.088 391 E CA -0.046 56.430 56.400 0.126 0.000 1.017 391 E CB -0.520 29.315 29.700 0.226 0.000 1.226 391 E HN 0.440 nan 8.360 nan 0.000 0.458 392 G N 3.655 112.488 108.800 0.055 0.000 2.346 392 G HA2 0.059 4.030 3.960 0.019 0.000 0.275 392 G HA3 0.059 4.030 3.960 0.019 0.000 0.275 392 G C -0.318 174.608 174.900 0.044 0.000 1.190 392 G CA -0.189 44.934 45.100 0.040 0.000 1.015 392 G HN 0.460 nan 8.290 nan 0.000 0.441 393 R N 2.052 122.579 120.500 0.046 0.000 2.651 393 R HA 0.380 4.732 4.340 0.019 0.000 0.278 393 R C -0.241 176.083 176.300 0.040 0.000 1.010 393 R CA -0.688 55.440 56.100 0.047 0.000 0.896 393 R CB 1.303 31.640 30.300 0.062 0.000 1.211 393 R HN 0.397 nan 8.270 nan 0.000 0.456 394 Q N 0.687 120.507 119.800 0.033 0.000 2.280 394 Q HA 0.130 4.482 4.340 0.019 0.000 0.244 394 Q C -0.663 175.352 176.000 0.024 0.000 0.847 394 Q CA 0.089 55.907 55.803 0.025 0.000 0.945 394 Q CB 0.778 29.526 28.738 0.016 0.000 1.115 394 Q HN 0.610 nan 8.270 nan 0.000 0.513 395 E N 2.808 123.026 120.200 0.029 0.000 2.299 395 E HA 0.126 4.487 4.350 0.019 0.000 0.272 395 E C -2.184 174.438 176.600 0.035 0.000 1.043 395 E CA -2.009 54.408 56.400 0.029 0.000 0.895 395 E CB 0.614 30.332 29.700 0.031 0.000 1.011 395 E HN -0.078 nan 8.360 nan 0.000 0.432 396 P HA -0.035 nan 4.420 nan 0.000 0.271 396 P C 0.582 177.909 177.300 0.045 0.000 1.218 396 P CA -0.397 62.724 63.100 0.034 0.000 0.780 396 P CB 0.666 32.380 31.700 0.022 0.000 0.901 397 C N 0.202 119.538 119.300 0.060 0.000 2.475 397 C HA 0.274 4.745 4.460 0.019 0.000 0.279 397 C C 1.869 176.895 174.990 0.060 0.000 1.322 397 C CA 0.821 59.884 59.018 0.074 0.000 1.734 397 C CB -1.656 26.151 27.740 0.112 0.000 2.005 397 C HN 0.749 nan 8.230 nan 0.000 0.495 398 G N 1.458 110.288 108.800 0.050 0.000 2.162 398 G HA2 -0.282 3.689 3.960 0.019 0.000 0.260 398 G HA3 -0.282 3.689 3.960 0.019 0.000 0.260 398 G C 0.041 174.969 174.900 0.045 0.000 0.976 398 G CA 0.658 45.782 45.100 0.040 0.000 0.655 398 G HN 0.806 nan 8.290 nan 0.000 0.533 399 N N -0.332 118.407 118.700 0.064 0.000 2.646 399 N HA 0.436 5.188 4.740 0.019 0.000 0.296 399 N C -0.033 175.532 175.510 0.091 0.000 1.886 399 N CA 0.396 53.484 53.050 0.063 0.000 0.855 399 N CB -0.143 38.377 38.487 0.055 0.000 1.336 399 N HN 1.038 nan 8.380 nan 0.000 0.496 400 C N -1.012 118.342 119.300 0.090 0.000 3.291 400 C HA 0.560 5.031 4.460 0.019 0.000 0.316 400 C C 1.409 176.431 174.990 0.054 0.000 1.391 400 C CA -0.637 58.451 59.018 0.116 0.000 1.394 400 C CB 1.415 29.255 27.740 0.166 0.000 1.744 400 C HN 0.417 nan 8.230 nan 0.000 0.461 401 D N 0.843 121.264 120.400 0.034 0.000 2.219 401 D HA -0.140 4.511 4.640 0.019 0.000 0.205 401 D C 1.490 177.774 176.300 -0.027 0.000 0.970 401 D CA 1.187 55.184 54.000 -0.005 0.000 0.851 401 D CB -0.078 40.705 40.800 -0.029 0.000 0.943 401 D HN 0.759 nan 8.370 nan 0.000 0.488 402 I N 0.464 121.009 120.570 -0.041 0.000 2.406 402 I HA -0.192 3.990 4.170 0.019 0.000 0.249 402 I C 2.404 178.508 176.117 -0.022 0.000 1.122 402 I CA 0.539 61.810 61.300 -0.048 0.000 1.431 402 I CB -0.067 37.886 38.000 -0.078 0.000 1.087 402 I HN 0.094 nan 8.210 nan 0.000 0.424 403 C N 0.579 119.877 119.300 -0.004 0.000 2.450 403 C HA -0.051 4.420 4.460 0.019 0.000 0.279 403 C C 2.598 177.592 174.990 0.006 0.000 1.335 403 C CA 0.336 59.358 59.018 0.007 0.000 1.749 403 C CB -0.928 26.825 27.740 0.023 0.000 1.963 403 C HN 0.446 nan 8.230 nan 0.000 0.501 404 L N 0.169 121.397 121.223 0.007 0.000 2.275 404 L HA -0.046 4.306 4.340 0.019 0.000 0.215 404 L C 0.815 177.683 176.870 -0.003 0.000 1.119 404 L CA 1.281 56.124 54.840 0.005 0.000 0.790 404 L CB -0.240 41.824 42.059 0.008 0.000 0.919 404 L HN 0.343 nan 8.230 nan 0.000 0.443 405 D N -0.770 119.624 120.400 -0.010 0.000 2.968 405 D HA 0.191 4.843 4.640 0.019 0.000 0.301 405 D C -2.450 173.839 176.300 -0.019 0.000 1.226 405 D CA -1.655 52.337 54.000 -0.015 0.000 0.746 405 D CB 0.748 41.537 40.800 -0.019 0.000 1.278 405 D HN -0.154 nan 8.370 nan 0.000 0.544 406 P HA 0.106 nan 4.420 nan 0.000 0.264 406 P C -2.424 174.866 177.300 -0.016 0.000 1.179 406 P CA -0.624 62.467 63.100 -0.015 0.000 0.763 406 P CB -0.150 31.545 31.700 -0.009 0.000 0.806 407 P HA 0.141 nan 4.420 nan 0.000 0.275 407 P C -0.232 177.066 177.300 -0.004 0.000 1.228 407 P CA -0.454 62.635 63.100 -0.018 0.000 0.786 407 P CB 0.522 32.208 31.700 -0.023 0.000 0.927 408 K N 2.321 122.720 120.400 -0.001 0.000 2.511 408 K HA -0.082 4.250 4.320 0.019 0.000 0.277 408 K C 0.192 176.817 176.600 0.042 0.000 1.025 408 K CA 0.472 56.767 56.287 0.012 0.000 1.112 408 K CB 0.182 32.683 32.500 0.003 0.000 0.859 408 K HN 0.353 nan 8.250 nan 0.000 0.485 409 Q N 2.356 122.187 119.800 0.053 0.000 2.204 409 Q HA 0.332 4.684 4.340 0.019 0.000 0.254 409 Q C -0.805 175.289 176.000 0.157 0.000 0.981 409 Q CA -0.530 55.319 55.803 0.077 0.000 0.897 409 Q CB 1.471 30.221 28.738 0.020 0.000 1.273 409 Q HN 0.641 nan 8.270 nan 0.000 0.464 410 Y N -2.410 117.872 120.300 -0.031 0.000 2.638 410 Y HA 0.428 4.990 4.550 0.020 0.000 0.335 410 Y C -1.230 174.657 175.900 -0.021 0.000 1.155 410 Y CA -1.822 56.263 58.100 -0.025 0.000 1.046 410 Y CB 0.804 39.250 38.460 -0.024 0.000 1.303 410 Y HN 0.476 nan 8.280 nan 0.000 0.460 411 D N 0.834 121.159 120.400 -0.124 0.000 2.339 411 D HA 0.314 4.965 4.640 0.019 0.000 0.256 411 D C 0.724 176.713 176.300 -0.518 0.000 1.214 411 D CA 0.349 54.204 54.000 -0.241 0.000 0.877 411 D CB 1.238 41.995 40.800 -0.073 0.000 1.111 411 D HN 0.958 nan 8.370 nan 0.000 0.478 412 G N 2.446 110.856 108.800 -0.651 0.000 3.284 412 G HA2 -0.033 3.939 3.960 0.019 0.000 0.236 412 G HA3 -0.033 3.939 3.960 0.019 0.000 0.236 412 G C 1.333 176.115 174.900 -0.197 0.000 1.158 412 G CA -0.119 44.615 45.100 -0.609 0.000 0.774 412 G HN 0.482 nan 8.290 nan 0.000 0.545 413 S N 0.805 116.429 115.700 -0.127 0.000 2.368 413 S HA -0.191 4.291 4.470 0.019 0.000 0.226 413 S C 2.582 177.189 174.600 0.011 0.000 1.044 413 S CA 1.989 60.161 58.200 -0.046 0.000 1.062 413 S CB -0.428 62.753 63.200 -0.032 0.000 0.931 413 S HN 0.431 nan 8.310 nan 0.000 0.440 414 T N 2.073 116.650 114.554 0.038 0.000 2.746 414 T HA -0.114 4.248 4.350 0.019 0.000 0.267 414 T C 1.452 176.251 174.700 0.164 0.000 1.039 414 T CA 1.513 63.669 62.100 0.092 0.000 1.142 414 T CB -0.574 68.353 68.868 0.099 0.000 0.866 414 T HN 0.298 nan 8.240 nan 0.000 0.444 415 D N 1.259 121.770 120.400 0.186 0.000 2.117 415 D HA -0.007 4.645 4.640 0.019 0.000 0.197 415 D C 2.322 178.814 176.300 0.319 0.000 0.987 415 D CA 1.239 55.433 54.000 0.323 0.000 0.829 415 D CB -0.481 40.435 40.800 0.194 0.000 0.961 415 D HN 0.407 nan 8.370 nan 0.000 0.460 416 A N 0.750 123.655 122.820 0.142 0.000 1.969 416 A HA -0.220 4.112 4.320 0.019 0.000 0.218 416 A C 2.068 179.705 177.584 0.087 0.000 1.169 416 A CA 1.479 53.575 52.037 0.098 0.000 0.635 416 A CB -0.547 18.467 19.000 0.023 0.000 0.810 416 A HN 0.324 nan 8.150 nan 0.000 0.445 417 Q N -0.260 119.586 119.800 0.077 0.000 2.123 417 Q HA -0.004 4.348 4.340 0.019 0.000 0.199 417 Q C 1.927 177.955 176.000 0.046 0.000 0.966 417 Q CA 1.293 57.125 55.803 0.049 0.000 0.845 417 Q CB -0.442 28.318 28.738 0.036 0.000 0.907 417 Q HN 0.659 nan 8.270 nan 0.000 0.439 418 I N 1.525 122.142 120.570 0.079 0.000 2.151 418 I HA -0.334 3.848 4.170 0.019 0.000 0.243 418 I C 2.493 178.591 176.117 -0.031 0.000 1.080 418 I CA 1.332 62.640 61.300 0.014 0.000 1.339 418 I CB -0.425 37.579 38.000 0.007 0.000 1.039 418 I HN 0.265 nan 8.210 nan 0.000 0.409 419 A N 0.512 123.369 122.820 0.062 0.000 1.897 419 A HA -0.077 4.254 4.320 0.019 0.000 0.215 419 A C 2.264 179.857 177.584 0.014 0.000 1.181 419 A CA 1.095 53.157 52.037 0.041 0.000 0.620 419 A CB -0.686 18.427 19.000 0.188 0.000 0.821 419 A HN 0.370 nan 8.150 nan 0.000 0.443 420 L N -0.751 120.488 121.223 0.026 0.000 2.093 420 L HA -0.112 4.240 4.340 0.019 0.000 0.208 420 L C 2.862 179.730 176.870 -0.003 0.000 1.085 420 L CA 1.444 56.291 54.840 0.012 0.000 0.755 420 L CB -0.335 41.734 42.059 0.016 0.000 0.904 420 L HN 0.488 nan 8.230 nan 0.000 0.435 421 S N -0.983 114.711 115.700 -0.009 0.000 2.406 421 S HA -0.140 4.342 4.470 0.019 0.000 0.228 421 S C 1.961 176.536 174.600 -0.041 0.000 1.020 421 S CA 1.658 59.846 58.200 -0.020 0.000 0.965 421 S CB -0.137 63.054 63.200 -0.016 0.000 0.798 421 S HN 0.402 nan 8.310 nan 0.000 0.488 422 T N 2.550 117.066 114.554 -0.063 0.000 2.701 422 T HA 0.018 4.380 4.350 0.019 0.000 0.263 422 T C 1.696 176.355 174.700 -0.068 0.000 1.040 422 T CA 1.585 63.629 62.100 -0.094 0.000 1.147 422 T CB -0.447 68.341 68.868 -0.134 0.000 0.865 422 T HN 0.384 nan 8.240 nan 0.000 0.426 423 I N 1.433 121.985 120.570 -0.029 0.000 2.118 423 I HA -0.198 3.983 4.170 0.019 0.000 0.241 423 I C 2.879 178.998 176.117 0.003 0.000 1.070 423 I CA 1.632 62.936 61.300 0.006 0.000 1.327 423 I CB -0.777 37.231 38.000 0.013 0.000 1.034 423 I HN 0.339 nan 8.210 nan 0.000 0.405 424 G N 0.219 109.014 108.800 -0.008 0.000 2.418 424 G HA2 -0.206 3.766 3.960 0.019 0.000 0.217 424 G HA3 -0.206 3.766 3.960 0.019 0.000 0.217 424 G C 1.787 176.681 174.900 -0.009 0.000 1.158 424 G CA 0.340 45.436 45.100 -0.006 0.000 0.771 424 G HN 0.154 nan 8.290 nan 0.000 0.545 425 R N 0.284 120.766 120.500 -0.030 0.000 2.120 425 R HA -0.064 4.288 4.340 0.019 0.000 0.234 425 R C 2.518 178.782 176.300 -0.061 0.000 1.123 425 R CA 1.343 57.418 56.100 -0.041 0.000 0.975 425 R CB -0.873 29.386 30.300 -0.069 0.000 0.866 425 R HN 0.517 nan 8.270 nan 0.000 0.446 426 V N -1.632 118.227 119.914 -0.091 0.000 3.563 426 V HA 0.162 4.294 4.120 0.019 0.000 0.299 426 V C -0.116 176.062 176.094 0.141 0.000 1.290 426 V CA 0.255 62.515 62.300 -0.067 0.000 1.201 426 V CB -1.212 30.484 31.823 -0.212 0.000 1.045 426 V HN 0.349 nan 8.190 nan 0.000 0.425 427 N N 0.845 119.585 118.700 0.067 0.000 2.776 427 N HA -0.268 4.483 4.740 0.019 0.000 0.250 427 N C 0.312 175.824 175.510 0.003 0.000 1.112 427 N CA 0.750 53.822 53.050 0.037 0.000 0.733 427 N CB -1.161 37.353 38.487 0.044 0.000 1.097 427 N HN 0.823 nan 8.380 nan 0.000 0.558 428 Q N -2.550 117.263 119.800 0.021 0.000 2.480 428 Q HA -0.304 4.048 4.340 0.019 0.000 0.265 428 Q C 0.380 176.335 176.000 -0.074 0.000 1.072 428 Q CA 0.856 56.655 55.803 -0.007 0.000 1.018 428 Q CB -0.749 27.973 28.738 -0.026 0.000 1.433 428 Q HN 0.515 nan 8.270 nan 0.000 0.513 429 R N -0.522 119.887 120.500 -0.152 0.000 2.290 429 R HA 0.192 4.543 4.340 0.019 0.000 0.197 429 R C 0.076 175.965 176.300 -0.685 0.000 0.913 429 R CA 0.574 56.382 56.100 -0.485 0.000 1.040 429 R CB 0.449 30.255 30.300 -0.823 0.000 0.992 429 R HN 0.101 nan 8.270 nan 0.000 0.500 430 F N -0.154 119.734 119.950 -0.103 0.000 2.508 430 F HA 0.483 5.023 4.527 0.021 0.000 0.325 430 F C 1.358 177.163 175.800 0.009 0.000 1.090 430 F CA -1.032 56.910 58.000 -0.096 0.000 0.945 430 F CB 1.148 40.064 39.000 -0.139 0.000 1.156 430 F HN -0.099 nan 8.300 nan 0.000 0.463 431 G N 1.231 110.151 108.800 0.201 0.000 2.712 431 G HA2 0.147 4.118 3.960 0.019 0.000 0.258 431 G HA3 0.147 4.118 3.960 0.019 0.000 0.258 431 G C 0.845 175.866 174.900 0.202 0.000 1.241 431 G CA -0.338 44.868 45.100 0.177 0.000 0.923 431 G HN 0.799 nan 8.290 nan 0.000 0.548 432 M N 0.427 120.114 119.600 0.145 0.000 2.086 432 M HA 0.046 4.538 4.480 0.019 0.000 0.261 432 M C 2.388 178.766 176.300 0.131 0.000 1.067 432 M CA 2.773 58.139 55.300 0.110 0.000 1.116 432 M CB -0.824 31.818 32.600 0.070 0.000 1.348 432 M HN 0.507 nan 8.290 nan 0.000 0.407 433 G N -1.274 107.629 108.800 0.172 0.000 2.418 433 G HA2 -0.301 3.671 3.960 0.019 0.000 0.217 433 G HA3 -0.301 3.671 3.960 0.019 0.000 0.217 433 G C 1.492 176.504 174.900 0.186 0.000 1.158 433 G CA 1.101 46.324 45.100 0.204 0.000 0.771 433 G HN 0.631 nan 8.290 nan 0.000 0.545 434 Y N 1.120 121.480 120.300 0.099 0.000 2.181 434 Y HA -0.142 4.420 4.550 0.020 0.000 0.288 434 Y C 2.857 178.746 175.900 -0.019 0.000 1.146 434 Y CA 1.690 59.820 58.100 0.050 0.000 1.164 434 Y CB -0.203 38.304 38.460 0.078 0.000 0.982 434 Y HN 0.042 nan 8.280 nan 0.000 0.515 435 V N -0.892 119.108 119.914 0.145 0.000 2.343 435 V HA -0.323 3.809 4.120 0.019 0.000 0.247 435 V C 2.294 178.313 176.094 -0.124 0.000 1.051 435 V CA 1.808 64.110 62.300 0.003 0.000 1.036 435 V CB -0.853 31.007 31.823 0.062 0.000 0.654 435 V HN 0.357 nan 8.190 nan 0.000 0.451 436 V N -0.281 119.592 119.914 -0.069 0.000 2.427 436 V HA -0.176 3.956 4.120 0.019 0.000 0.248 436 V C 2.593 178.610 176.094 -0.129 0.000 1.051 436 V CA 1.637 63.873 62.300 -0.108 0.000 1.048 436 V CB -0.635 31.132 31.823 -0.093 0.000 0.666 436 V HN 0.531 nan 8.190 nan 0.000 0.456 437 E N 0.230 120.367 120.200 -0.105 0.000 2.077 437 E HA -0.146 4.216 4.350 0.019 0.000 0.193 437 E C 2.337 178.795 176.600 -0.236 0.000 0.989 437 E CA 1.177 57.493 56.400 -0.141 0.000 0.800 437 E CB -0.681 28.931 29.700 -0.148 0.000 0.746 437 E HN 0.472 nan 8.360 nan 0.000 0.452 438 V N 1.547 121.276 119.914 -0.309 0.000 2.295 438 V HA -0.240 3.892 4.120 0.019 0.000 0.246 438 V C 2.458 178.379 176.094 -0.289 0.000 1.049 438 V CA 1.483 63.651 62.300 -0.219 0.000 1.024 438 V CB -0.480 31.170 31.823 -0.290 0.000 0.648 438 V HN 0.177 nan 8.190 nan 0.000 0.447 439 I N -0.380 119.965 120.570 -0.375 0.000 2.208 439 I HA -0.236 3.945 4.170 0.019 0.000 0.245 439 I C 2.521 178.302 176.117 -0.560 0.000 1.097 439 I CA 1.608 62.569 61.300 -0.565 0.000 1.363 439 I CB -0.305 37.171 38.000 -0.873 0.000 1.051 439 I HN 0.215 nan 8.210 nan 0.000 0.413 440 R N 0.809 121.046 120.500 -0.439 0.000 2.313 440 R HA 0.120 4.471 4.340 0.019 0.000 0.199 440 R C 1.108 177.173 176.300 -0.391 0.000 0.958 440 R CA 0.659 56.569 56.100 -0.316 0.000 1.047 440 R CB -0.059 30.161 30.300 -0.132 0.000 0.955 440 R HN 0.475 nan 8.270 nan 0.000 0.481 441 G N 1.678 110.096 108.800 -0.636 0.000 2.295 441 G HA2 -0.316 3.656 3.960 0.019 0.000 0.287 441 G HA3 -0.316 3.656 3.960 0.019 0.000 0.287 441 G C 0.294 174.874 174.900 -0.534 0.000 1.055 441 G CA 0.216 44.608 45.100 -1.180 0.000 0.922 441 G HN 0.530 nan 8.290 nan 0.000 0.503 442 A N -0.258 122.424 122.820 -0.229 0.000 2.475 442 A HA 0.480 4.811 4.320 0.019 0.000 0.239 442 A C 0.746 178.378 177.584 0.081 0.000 1.087 442 A CA 0.136 52.141 52.037 -0.053 0.000 0.779 442 A CB 0.250 19.230 19.000 -0.033 0.000 1.036 442 A HN 0.491 nan 8.150 nan 0.000 0.506 443 N N 2.487 121.224 118.700 0.062 0.000 2.767 443 N HA 0.159 4.910 4.740 0.019 0.000 0.238 443 N C -0.924 174.618 175.510 0.053 0.000 1.083 443 N CA 0.036 53.134 53.050 0.080 0.000 0.964 443 N CB 0.261 38.777 38.487 0.048 0.000 1.252 443 N HN 0.600 nan 8.380 nan 0.000 0.512 444 N N 1.232 119.968 118.700 0.060 0.000 2.354 444 N HA 0.067 4.818 4.740 0.019 0.000 0.287 444 N C 0.806 176.336 175.510 0.033 0.000 1.016 444 N CA -0.289 52.787 53.050 0.043 0.000 0.871 444 N CB 1.852 40.361 38.487 0.037 0.000 1.299 444 N HN 0.161 nan 8.380 nan 0.000 0.482 445 Q N 3.311 123.126 119.800 0.026 0.000 2.077 445 Q HA -0.138 4.213 4.340 0.019 0.000 0.206 445 Q C 1.842 177.843 176.000 0.002 0.000 0.989 445 Q CA 1.966 57.771 55.803 0.003 0.000 0.853 445 Q CB -0.127 28.610 28.738 -0.000 0.000 0.907 445 Q HN 0.715 nan 8.270 nan 0.000 0.418 446 R N -0.286 120.247 120.500 0.056 0.000 2.112 446 R HA -0.183 4.168 4.340 0.019 0.000 0.242 446 R C 2.289 178.705 176.300 0.193 0.000 1.137 446 R CA 2.048 58.220 56.100 0.120 0.000 0.944 446 R CB -0.573 29.891 30.300 0.272 0.000 0.857 446 R HN 0.438 nan 8.270 nan 0.000 0.435 447 I N 0.283 120.963 120.570 0.182 0.000 2.194 447 I HA -0.320 3.861 4.170 0.019 0.000 0.246 447 I C 2.507 178.610 176.117 -0.023 0.000 1.093 447 I CA 1.638 62.999 61.300 0.101 0.000 1.355 447 I CB -0.269 37.721 38.000 -0.015 0.000 1.046 447 I HN 0.264 nan 8.210 nan 0.000 0.413 448 R N 0.555 121.020 120.500 -0.059 0.000 2.090 448 R HA -0.128 4.224 4.340 0.019 0.000 0.228 448 R C 1.936 178.169 176.300 -0.112 0.000 1.110 448 R CA 1.291 57.328 56.100 -0.105 0.000 0.973 448 R CB -0.317 29.932 30.300 -0.085 0.000 0.869 448 R HN 0.302 nan 8.270 nan 0.000 0.440 449 D N -0.308 120.016 120.400 -0.127 0.000 2.123 449 D HA -0.172 4.479 4.640 0.019 0.000 0.196 449 D C 1.181 177.315 176.300 -0.277 0.000 0.992 449 D CA 1.398 55.269 54.000 -0.216 0.000 0.833 449 D CB -0.135 40.494 40.800 -0.285 0.000 0.954 449 D HN 0.289 nan 8.370 nan 0.000 0.455 450 Y N -0.242 119.952 120.300 -0.177 0.000 2.529 450 Y HA 0.266 4.828 4.550 0.020 0.000 0.290 450 Y C 1.806 177.477 175.900 -0.383 0.000 1.177 450 Y CA 0.362 58.270 58.100 -0.319 0.000 1.305 450 Y CB 0.069 38.185 38.460 -0.574 0.000 1.047 450 Y HN 0.014 nan 8.280 nan 0.000 0.522 451 G N -0.193 108.521 108.800 -0.143 0.000 2.160 451 G HA2 -0.336 3.636 3.960 0.019 0.000 0.251 451 G HA3 -0.336 3.636 3.960 0.019 0.000 0.251 451 G C 0.722 175.574 174.900 -0.079 0.000 1.008 451 G CA 0.642 45.676 45.100 -0.110 0.000 0.724 451 G HN 0.480 nan 8.290 nan 0.000 0.514 452 H N 0.622 119.663 119.070 -0.048 0.000 2.535 452 H HA 0.023 4.590 4.556 0.019 0.000 0.273 452 H C 2.262 177.422 175.328 -0.279 0.000 0.983 452 H CA 1.051 57.042 56.048 -0.094 0.000 1.238 452 H CB 0.093 29.822 29.762 -0.056 0.000 1.412 452 H HN 0.703 nan 8.280 nan 0.000 0.562 453 D N 0.738 120.876 120.400 -0.437 0.000 2.264 453 D HA -0.131 4.521 4.640 0.019 0.000 0.208 453 D C 1.412 177.397 176.300 -0.526 0.000 0.966 453 D CA 0.574 53.911 54.000 -1.105 0.000 0.864 453 D CB 0.163 40.419 40.800 -0.906 0.000 0.933 453 D HN 0.143 nan 8.370 nan 0.000 0.499 454 K N 0.277 120.541 120.400 -0.226 0.000 2.296 454 K HA 0.140 4.471 4.320 0.019 0.000 0.200 454 K C 1.194 177.776 176.600 -0.030 0.000 1.048 454 K CA -0.086 56.144 56.287 -0.095 0.000 0.966 454 K CB 0.130 32.597 32.500 -0.055 0.000 0.754 454 K HN 0.314 nan 8.250 nan 0.000 0.466 455 L N 1.497 122.717 121.223 -0.005 0.000 2.473 455 L HA 0.044 4.396 4.340 0.019 0.000 0.268 455 L C 1.896 178.795 176.870 0.048 0.000 1.215 455 L CA 0.004 54.863 54.840 0.031 0.000 0.823 455 L CB 0.296 42.374 42.059 0.031 0.000 1.099 455 L HN 0.022 nan 8.230 nan 0.000 0.483 456 K N 1.227 121.645 120.400 0.030 0.000 2.288 456 K HA -0.088 4.244 4.320 0.019 0.000 0.201 456 K C 1.427 178.036 176.600 0.014 0.000 1.048 456 K CA 1.232 57.534 56.287 0.026 0.000 0.956 456 K CB 0.137 32.644 32.500 0.012 0.000 0.746 456 K HN 0.668 nan 8.250 nan 0.000 0.461 457 V N -0.897 119.016 119.914 -0.003 0.000 2.719 457 V HA -0.085 4.046 4.120 0.019 0.000 0.252 457 V C 1.117 177.180 176.094 -0.053 0.000 1.065 457 V CA 0.235 62.503 62.300 -0.053 0.000 1.086 457 V CB -1.342 30.424 31.823 -0.095 0.000 0.700 457 V HN 0.220 nan 8.190 nan 0.000 0.467 458 Y N 3.417 123.646 120.300 -0.117 0.000 2.745 458 Y HA 0.403 4.964 4.550 0.019 0.000 0.335 458 Y C 1.367 177.196 175.900 -0.117 0.000 1.212 458 Y CA 0.684 58.709 58.100 -0.125 0.000 1.535 458 Y CB -0.226 38.185 38.460 -0.083 0.000 1.220 458 Y HN 0.473 nan 8.280 nan 0.000 0.531 459 G N 5.109 113.605 108.800 -0.507 0.000 2.162 459 G HA2 -0.363 3.609 3.960 0.019 0.000 0.260 459 G HA3 -0.363 3.609 3.960 0.019 0.000 0.260 459 G C 0.929 175.682 174.900 -0.246 0.000 0.976 459 G CA 0.481 45.309 45.100 -0.454 0.000 0.655 459 G HN 0.698 nan 8.290 nan 0.000 0.533 460 M N 0.117 119.594 119.600 -0.206 0.000 2.358 460 M HA 0.070 4.561 4.480 0.019 0.000 0.264 460 M C 2.287 178.525 176.300 -0.102 0.000 1.064 460 M CA 1.875 57.099 55.300 -0.127 0.000 1.093 460 M CB 0.044 32.581 32.600 -0.104 0.000 1.401 460 M HN 0.357 nan 8.290 nan 0.000 0.440 461 G N -1.121 107.533 108.800 -0.245 0.000 3.393 461 G HA2 0.038 4.009 3.960 0.019 0.000 0.255 461 G HA3 0.038 4.009 3.960 0.019 0.000 0.255 461 G C 1.225 176.182 174.900 0.095 0.000 1.097 461 G CA -0.370 44.685 45.100 -0.075 0.000 0.780 461 G HN 0.338 nan 8.290 nan 0.000 0.540 462 R N 1.544 122.017 120.500 -0.046 0.000 2.127 462 R HA -0.114 4.238 4.340 0.019 0.000 0.238 462 R C 1.777 178.102 176.300 0.041 0.000 1.134 462 R CA 1.867 57.951 56.100 -0.027 0.000 0.975 462 R CB -0.150 30.096 30.300 -0.090 0.000 0.865 462 R HN 0.456 nan 8.270 nan 0.000 0.447 463 D N -0.278 120.151 120.400 0.049 0.000 2.347 463 D HA -0.076 4.576 4.640 0.019 0.000 0.215 463 D C -0.030 176.262 176.300 -0.013 0.000 0.976 463 D CA 0.588 54.596 54.000 0.012 0.000 0.884 463 D CB 0.186 40.982 40.800 -0.007 0.000 0.915 463 D HN 0.152 nan 8.370 nan 0.000 0.526 464 K N 0.627 121.048 120.400 0.034 0.000 2.166 464 K HA 0.332 4.663 4.320 0.019 0.000 0.245 464 K C 0.137 176.778 176.600 0.069 0.000 0.967 464 K CA -0.721 55.480 56.287 -0.145 0.000 0.863 464 K CB 1.937 33.995 32.500 -0.736 0.000 1.107 464 K HN 0.008 nan 8.250 nan 0.000 0.436 465 S N -0.194 115.512 115.700 0.011 0.000 2.652 465 S HA 0.053 4.534 4.470 0.019 0.000 0.270 465 S C 1.165 175.911 174.600 0.242 0.000 1.243 465 S CA -0.478 57.800 58.200 0.129 0.000 0.999 465 S CB 0.934 64.182 63.200 0.081 0.000 0.973 465 S HN 0.783 nan 8.310 nan 0.000 0.544 466 H N 1.531 120.699 119.070 0.164 0.000 2.353 466 H HA -0.181 4.387 4.556 0.019 0.000 0.298 466 H C 1.983 177.403 175.328 0.153 0.000 1.103 466 H CA 2.537 58.690 56.048 0.175 0.000 1.293 466 H CB -0.196 29.622 29.762 0.094 0.000 1.372 466 H HN 0.975 nan 8.280 nan 0.000 0.501 467 E N -0.586 119.704 120.200 0.150 0.000 2.106 467 E HA -0.238 4.124 4.350 0.019 0.000 0.192 467 E C 2.309 178.892 176.600 -0.028 0.000 0.984 467 E CA 1.093 57.530 56.400 0.061 0.000 0.806 467 E CB -0.809 28.935 29.700 0.073 0.000 0.750 467 E HN 0.552 nan 8.360 nan 0.000 0.458 468 H N 0.169 119.152 119.070 -0.145 0.000 2.319 468 H HA -0.162 4.405 4.556 0.020 0.000 0.299 468 H C 1.465 176.571 175.328 -0.370 0.000 1.092 468 H CA 2.182 58.042 56.048 -0.313 0.000 1.302 468 H CB -0.506 28.974 29.762 -0.470 0.000 1.373 468 H HN 0.349 nan 8.280 nan 0.000 0.497 469 W N 0.463 121.809 121.300 0.076 0.000 2.358 469 W HA -0.126 4.545 4.660 0.018 0.000 0.303 469 W C 2.950 179.386 176.519 -0.138 0.000 1.208 469 W CA 0.963 58.299 57.345 -0.015 0.000 1.274 469 W CB -0.535 28.902 29.460 -0.039 0.000 1.138 469 W HN -0.050 nan 8.180 nan 0.000 0.515 470 V N -0.292 119.598 119.914 -0.040 0.000 2.287 470 V HA -0.366 3.766 4.120 0.019 0.000 0.248 470 V C 2.337 178.378 176.094 -0.089 0.000 1.053 470 V CA 2.219 64.469 62.300 -0.084 0.000 1.027 470 V CB -1.381 30.387 31.823 -0.091 0.000 0.646 470 V HN 0.233 nan 8.190 nan 0.000 0.447 471 S N -0.604 115.015 115.700 -0.136 0.000 2.359 471 S HA -0.191 4.291 4.470 0.019 0.000 0.224 471 S C 1.994 176.494 174.600 -0.167 0.000 1.035 471 S CA 1.904 60.006 58.200 -0.164 0.000 1.018 471 S CB -0.266 62.806 63.200 -0.213 0.000 0.876 471 S HN 0.320 nan 8.310 nan 0.000 0.448 472 V N 2.146 121.940 119.914 -0.202 0.000 2.231 472 V HA -0.234 3.898 4.120 0.019 0.000 0.248 472 V C 2.285 178.350 176.094 -0.048 0.000 1.054 472 V CA 2.365 64.591 62.300 -0.123 0.000 1.015 472 V CB -0.694 31.078 31.823 -0.086 0.000 0.638 472 V HN 0.529 nan 8.190 nan 0.000 0.444 473 I N -0.232 120.337 120.570 -0.001 0.000 2.226 473 I HA -0.273 3.909 4.170 0.019 0.000 0.245 473 I C 2.742 178.800 176.117 -0.099 0.000 1.100 473 I CA 2.028 63.320 61.300 -0.013 0.000 1.374 473 I CB -0.476 37.534 38.000 0.017 0.000 1.057 473 I HN 0.296 nan 8.210 nan 0.000 0.413 474 R N 1.197 121.603 120.500 -0.156 0.000 2.096 474 R HA -0.216 4.135 4.340 0.019 0.000 0.235 474 R C 2.134 178.191 176.300 -0.404 0.000 1.127 474 R CA 1.590 57.497 56.100 -0.321 0.000 0.968 474 R CB -0.222 29.904 30.300 -0.290 0.000 0.861 474 R HN 0.432 nan 8.270 nan 0.000 0.440 475 Q N 0.303 119.982 119.800 -0.201 0.000 2.167 475 Q HA -0.095 4.256 4.340 0.019 0.000 0.202 475 Q C 2.208 178.174 176.000 -0.057 0.000 0.970 475 Q CA 1.395 57.139 55.803 -0.099 0.000 0.855 475 Q CB 0.016 28.713 28.738 -0.067 0.000 0.911 475 Q HN 0.427 nan 8.270 nan 0.000 0.438 476 L N -0.188 120.994 121.223 -0.068 0.000 2.072 476 L HA -0.159 4.192 4.340 0.019 0.000 0.205 476 L C 2.165 179.013 176.870 -0.036 0.000 1.079 476 L CA 0.829 55.648 54.840 -0.036 0.000 0.752 476 L CB -0.319 41.728 42.059 -0.020 0.000 0.906 476 L HN 0.204 nan 8.230 nan 0.000 0.436 477 I N -0.957 119.562 120.570 -0.084 0.000 2.202 477 I HA -0.272 3.909 4.170 0.019 0.000 0.242 477 I C 2.524 178.664 176.117 0.037 0.000 1.091 477 I CA 1.078 62.344 61.300 -0.057 0.000 1.368 477 I CB -0.524 37.409 38.000 -0.112 0.000 1.058 477 I HN 0.225 nan 8.210 nan 0.000 0.410 478 H N 0.370 119.427 119.070 -0.021 0.000 2.489 478 H HA -0.018 4.549 4.556 0.018 0.000 0.295 478 H C 1.981 177.302 175.328 -0.012 0.000 1.082 478 H CA 1.154 57.191 56.048 -0.019 0.000 1.295 478 H CB -0.292 29.450 29.762 -0.032 0.000 1.380 478 H HN 0.329 nan 8.280 nan 0.000 0.548 479 L N -1.279 120.004 121.223 0.099 0.000 2.585 479 L HA 0.197 4.548 4.340 0.019 0.000 0.226 479 L C 1.466 178.359 176.870 0.038 0.000 1.113 479 L CA 0.518 55.391 54.840 0.054 0.000 0.876 479 L CB 0.479 42.554 42.059 0.027 0.000 1.072 479 L HN 0.392 nan 8.230 nan 0.000 0.468 480 G N -0.087 108.735 108.800 0.037 0.000 2.141 480 G HA2 -0.268 3.703 3.960 0.019 0.000 0.242 480 G HA3 -0.268 3.703 3.960 0.019 0.000 0.242 480 G C 0.465 175.370 174.900 0.009 0.000 0.982 480 G CA 0.171 45.284 45.100 0.021 0.000 0.662 480 G HN 0.198 nan 8.290 nan 0.000 0.527 481 L N -0.299 120.927 121.223 0.005 0.000 2.529 481 L HA 0.494 4.846 4.340 0.019 0.000 0.223 481 L C 0.974 177.841 176.870 -0.005 0.000 1.113 481 L CA 0.613 55.453 54.840 -0.001 0.000 0.861 481 L CB 0.680 42.738 42.059 -0.001 0.000 1.012 481 L HN 0.163 nan 8.230 nan 0.000 0.461 482 V N -1.080 118.829 119.914 -0.007 0.000 2.733 482 V HA 0.504 4.636 4.120 0.019 0.000 0.306 482 V C -0.222 175.863 176.094 -0.015 0.000 1.084 482 V CA -0.677 61.616 62.300 -0.011 0.000 0.905 482 V CB 2.230 34.046 31.823 -0.011 0.000 1.010 482 V HN 0.250 nan 8.190 nan 0.000 0.424 483 T N 1.712 116.254 114.554 -0.019 0.000 2.940 483 T HA 0.696 5.057 4.350 0.019 0.000 0.288 483 T C -0.643 174.052 174.700 -0.008 0.000 1.033 483 T CA -0.829 61.256 62.100 -0.025 0.000 1.033 483 T CB 1.908 70.747 68.868 -0.048 0.000 1.079 483 T HN 0.562 nan 8.240 nan 0.000 0.496 484 Q N 1.673 121.484 119.800 0.019 0.000 2.347 484 Q HA 0.330 4.682 4.340 0.019 0.000 0.262 484 Q C -0.618 175.439 176.000 0.095 0.000 0.980 484 Q CA -0.779 55.073 55.803 0.083 0.000 0.867 484 Q CB 1.116 29.937 28.738 0.139 0.000 1.242 484 Q HN 0.530 nan 8.270 nan 0.000 0.453 485 N N 3.370 122.067 118.700 -0.005 0.000 2.401 485 N HA 0.067 4.818 4.740 0.019 0.000 0.255 485 N C 0.391 175.742 175.510 -0.264 0.000 1.110 485 N CA 0.210 53.177 53.050 -0.138 0.000 0.949 485 N CB 0.758 39.149 38.487 -0.161 0.000 1.110 485 N HN 0.772 nan 8.380 nan 0.000 0.490 486 I N 3.115 123.383 120.570 -0.502 0.000 2.315 486 I HA -0.198 3.984 4.170 0.019 0.000 0.248 486 I C 1.599 177.335 176.117 -0.634 0.000 1.117 486 I CA 0.916 61.747 61.300 -0.781 0.000 1.404 486 I CB 0.162 37.692 38.000 -0.784 0.000 1.071 486 I HN 0.618 nan 8.210 nan 0.000 0.419 487 A N -0.717 121.610 122.820 -0.823 0.000 2.235 487 A HA -0.029 4.303 4.320 0.019 0.000 0.208 487 A C 1.512 178.823 177.584 -0.456 0.000 1.172 487 A CA 0.518 51.998 52.037 -0.928 0.000 0.786 487 A CB -0.206 18.161 19.000 -1.054 0.000 0.804 487 A HN 0.572 nan 8.150 nan 0.000 0.479 488 Q N -0.322 119.279 119.800 -0.331 0.000 2.233 488 Q HA 0.159 4.511 4.340 0.019 0.000 0.340 488 Q C -0.943 175.021 176.000 -0.060 0.000 0.899 488 Q CA -0.510 55.182 55.803 -0.186 0.000 1.139 488 Q CB 0.196 28.848 28.738 -0.144 0.000 1.273 488 Q HN 0.653 nan 8.270 nan 0.000 0.431 489 H N -0.580 118.441 119.070 -0.082 0.000 2.839 489 H HA -0.161 4.408 4.556 0.021 0.000 0.298 489 H C 0.057 175.389 175.328 0.007 0.000 1.224 489 H CA 1.021 57.056 56.048 -0.023 0.000 1.144 489 H CB -1.657 28.085 29.762 -0.033 0.000 1.372 489 H HN 0.457 nan 8.280 nan 0.000 0.408 490 S N -3.204 112.535 115.700 0.065 0.000 3.476 490 S HA -0.214 4.268 4.470 0.019 0.000 0.309 490 S C 0.953 175.617 174.600 0.106 0.000 1.222 490 S CA 0.760 59.068 58.200 0.180 0.000 0.922 490 S CB -1.119 62.280 63.200 0.331 0.000 1.023 490 S HN 1.017 nan 8.310 nan 0.000 0.591 491 A N 0.839 123.678 122.820 0.031 0.000 2.546 491 A HA 0.397 4.729 4.320 0.019 0.000 0.243 491 A C 0.583 178.175 177.584 0.012 0.000 1.063 491 A CA 0.218 52.254 52.037 -0.001 0.000 0.757 491 A CB 0.089 19.040 19.000 -0.081 0.000 0.991 491 A HN 0.552 nan 8.150 nan 0.000 0.503 492 L N 3.199 124.444 121.223 0.037 0.000 2.418 492 L HA 0.156 4.507 4.340 0.019 0.000 0.274 492 L C 0.538 177.412 176.870 0.007 0.000 1.135 492 L CA 0.318 55.175 54.840 0.029 0.000 0.870 492 L CB -0.026 42.061 42.059 0.045 0.000 1.154 492 L HN 0.770 nan 8.230 nan 0.000 0.462 493 Q N 3.891 123.686 119.800 -0.009 0.000 2.413 493 Q HA 0.589 4.941 4.340 0.019 0.000 0.276 493 Q C -1.023 174.966 176.000 -0.018 0.000 1.099 493 Q CA -0.987 54.804 55.803 -0.021 0.000 0.814 493 Q CB 3.040 31.753 28.738 -0.042 0.000 1.379 493 Q HN 0.516 nan 8.270 nan 0.000 0.436 494 L N 1.704 122.917 121.223 -0.018 0.000 2.350 494 L HA 0.437 4.789 4.340 0.019 0.000 0.275 494 L C 0.577 177.437 176.870 -0.017 0.000 1.099 494 L CA -0.233 54.599 54.840 -0.013 0.000 0.808 494 L CB 1.213 43.266 42.059 -0.010 0.000 1.149 494 L HN 0.830 nan 8.230 nan 0.000 0.442 495 T N -2.243 112.303 114.554 -0.013 0.000 2.919 495 T HA 0.271 4.633 4.350 0.019 0.000 0.282 495 T C 0.814 175.509 174.700 -0.009 0.000 1.020 495 T CA -0.785 61.307 62.100 -0.014 0.000 0.994 495 T CB 1.623 70.484 68.868 -0.011 0.000 1.180 495 T HN 0.440 nan 8.240 nan 0.000 0.566 496 E N 0.337 120.533 120.200 -0.007 0.000 2.153 496 E HA -0.044 4.317 4.350 0.019 0.000 0.194 496 E C 2.327 178.927 176.600 -0.001 0.000 0.988 496 E CA 1.447 57.845 56.400 -0.004 0.000 0.811 496 E CB -0.947 28.752 29.700 -0.002 0.000 0.746 496 E HN 0.791 nan 8.360 nan 0.000 0.466 497 A N 1.200 124.020 122.820 0.000 0.000 2.125 497 A HA -0.044 4.288 4.320 0.019 0.000 0.219 497 A C 2.339 179.923 177.584 0.000 0.000 1.156 497 A CA 1.530 53.568 52.037 0.002 0.000 0.671 497 A CB -0.374 18.629 19.000 0.005 0.000 0.794 497 A HN 0.242 nan 8.150 nan 0.000 0.459 498 A N -0.083 122.737 122.820 -0.001 0.000 1.972 498 A HA -0.140 4.192 4.320 0.019 0.000 0.219 498 A C 2.100 179.684 177.584 -0.001 0.000 1.169 498 A CA 1.558 53.595 52.037 -0.001 0.000 0.635 498 A CB -0.508 18.491 19.000 -0.001 0.000 0.810 498 A HN 0.577 nan 8.150 nan 0.000 0.446 499 R N 0.041 120.540 120.500 -0.001 0.000 2.168 499 R HA -0.204 4.148 4.340 0.019 0.000 0.242 499 R C -0.847 175.453 176.300 -0.000 0.000 1.123 499 R CA 2.616 58.716 56.100 -0.001 0.000 0.928 499 R CB -1.240 29.060 30.300 -0.001 0.000 0.873 499 R HN 0.442 nan 8.270 nan 0.000 0.434 500 P HA -0.066 nan 4.420 nan 0.000 0.221 500 P C 1.297 178.595 177.300 -0.002 0.000 1.150 500 P CA 0.985 64.084 63.100 -0.001 0.000 0.800 500 P CB 0.042 31.741 31.700 -0.002 0.000 0.787 501 V N -0.101 119.811 119.914 -0.003 0.000 2.407 501 V HA -0.152 3.980 4.120 0.019 0.000 0.245 501 V C 2.527 178.622 176.094 0.002 0.000 1.041 501 V CA 1.148 63.446 62.300 -0.004 0.000 1.040 501 V CB -1.200 30.619 31.823 -0.006 0.000 0.671 501 V HN 0.013 nan 8.190 nan 0.000 0.455 502 L N 0.169 121.393 121.223 0.003 0.000 2.127 502 L HA -0.143 4.209 4.340 0.019 0.000 0.211 502 L C 2.463 179.335 176.870 0.004 0.000 1.089 502 L CA 1.926 56.769 54.840 0.005 0.000 0.757 502 L CB -0.431 41.630 42.059 0.003 0.000 0.899 502 L HN 0.155 nan 8.230 nan 0.000 0.434 503 R N -0.840 119.661 120.500 0.003 0.000 2.236 503 R HA 0.137 4.488 4.340 0.019 0.000 0.208 503 R C 1.381 177.682 176.300 0.003 0.000 1.036 503 R CA 0.680 56.782 56.100 0.003 0.000 1.001 503 R CB -0.099 30.202 30.300 0.002 0.000 0.896 503 R HN 0.584 nan 8.270 nan 0.000 0.464 504 G N 0.865 109.666 108.800 0.003 0.000 2.176 504 G HA2 -0.312 3.660 3.960 0.019 0.000 0.253 504 G HA3 -0.312 3.660 3.960 0.019 0.000 0.253 504 G C 0.555 175.455 174.900 0.000 0.000 0.979 504 G CA 0.494 45.595 45.100 0.003 0.000 0.641 504 G HN 0.445 nan 8.290 nan 0.000 0.530 505 E N 0.038 120.238 120.200 -0.000 0.000 2.204 505 E HA 0.129 4.490 4.350 0.019 0.000 0.194 505 E C 0.778 177.376 176.600 -0.003 0.000 0.989 505 E CA 1.155 57.554 56.400 -0.001 0.000 0.824 505 E CB 0.030 29.730 29.700 -0.001 0.000 0.756 505 E HN 0.526 nan 8.360 nan 0.000 0.477 506 S N -0.370 115.327 115.700 -0.006 0.000 2.546 506 S HA 0.379 4.860 4.470 0.019 0.000 0.274 506 S C -0.551 174.040 174.600 -0.015 0.000 1.121 506 S CA -0.891 57.304 58.200 -0.009 0.000 0.887 506 S CB 2.301 65.495 63.200 -0.010 0.000 1.094 506 S HN -0.097 nan 8.310 nan 0.000 0.474 507 S N 0.800 116.488 115.700 -0.021 0.000 2.632 507 S HA 0.714 5.196 4.470 0.019 0.000 0.267 507 S C -0.872 173.701 174.600 -0.045 0.000 1.276 507 S CA -0.480 57.700 58.200 -0.033 0.000 0.998 507 S CB 0.571 63.751 63.200 -0.032 0.000 0.953 507 S HN 0.546 nan 8.310 nan 0.000 0.547 508 L N 2.396 123.575 121.223 -0.072 0.000 2.505 508 L HA 0.409 4.760 4.340 0.019 0.000 0.266 508 L C -1.436 175.343 176.870 -0.151 0.000 0.954 508 L CA -0.259 54.527 54.840 -0.091 0.000 0.852 508 L CB 1.934 43.945 42.059 -0.080 0.000 1.282 508 L HN 0.469 nan 8.230 nan 0.000 0.403 509 Q N 5.312 125.033 119.800 -0.132 0.000 2.278 509 Q HA 0.587 4.939 4.340 0.019 0.000 0.257 509 Q C -1.142 174.753 176.000 -0.176 0.000 0.928 509 Q CA -0.242 55.461 55.803 -0.166 0.000 0.932 509 Q CB 2.267 30.950 28.738 -0.092 0.000 1.221 509 Q HN 0.647 nan 8.270 nan 0.000 0.434 510 L N 0.603 121.666 121.223 -0.267 0.000 2.301 510 L HA 0.703 5.055 4.340 0.019 0.000 0.264 510 L C 0.010 176.866 176.870 -0.024 0.000 1.016 510 L CA -1.329 53.412 54.840 -0.165 0.000 0.821 510 L CB 1.753 43.676 42.059 -0.227 0.000 1.346 510 L HN 0.567 nan 8.230 nan 0.000 0.429 511 A N 1.096 123.926 122.820 0.016 0.000 2.477 511 A HA 0.355 4.687 4.320 0.019 0.000 0.246 511 A C -0.058 177.608 177.584 0.137 0.000 1.078 511 A CA -0.298 51.773 52.037 0.056 0.000 0.770 511 A CB 0.293 19.293 19.000 0.000 0.000 1.011 511 A HN 0.400 nan 8.150 nan 0.000 0.494 512 V N 5.499 125.492 119.914 0.131 0.000 2.475 512 V HA 0.044 4.175 4.120 0.019 0.000 0.292 512 V C -1.833 174.205 176.094 -0.095 0.000 1.003 512 V CA -0.420 61.856 62.300 -0.040 0.000 1.120 512 V CB 0.197 31.963 31.823 -0.095 0.000 0.937 512 V HN 0.760 nan 8.190 nan 0.000 0.476 513 P HA 0.048 nan 4.420 nan 0.000 0.264 513 P C -0.146 177.089 177.300 -0.108 0.000 1.183 513 P CA -0.047 62.949 63.100 -0.174 0.000 0.763 513 P CB 0.282 31.795 31.700 -0.312 0.000 0.807 514 R N 3.801 124.254 120.500 -0.078 0.000 2.537 514 R HA 0.211 4.562 4.340 0.019 0.000 0.280 514 R C -0.461 175.814 176.300 -0.041 0.000 1.058 514 R CA -0.333 55.735 56.100 -0.054 0.000 1.057 514 R CB -0.203 30.072 30.300 -0.042 0.000 0.973 514 R HN 0.349 nan 8.270 nan 0.000 0.438 515 I N 4.284 124.834 120.570 -0.034 0.000 2.406 515 I HA 0.042 4.224 4.170 0.019 0.000 0.293 515 I C 0.126 176.237 176.117 -0.010 0.000 1.101 515 I CA -0.105 61.183 61.300 -0.020 0.000 1.334 515 I CB 0.503 38.490 38.000 -0.022 0.000 1.421 515 I HN 0.471 nan 8.210 nan 0.000 0.513 516 V N 0.000 119.915 119.914 0.002 0.000 2.409 516 V HA 0.000 4.132 4.120 0.019 0.000 0.244 516 V CA 0.000 62.307 62.300 0.012 0.000 1.235 516 V CB 0.000 31.834 31.823 0.018 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556