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 2cxq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAALTRNPQF QKLLEWHRAN SANLKLRELF EADPERFNNF SLNLNTNHGH DATA SEQUENCE ILVDYSKNLV SKEVMQMLVE LAKSRGVEAA RDNMFSGSKI NYTEDRAVLH DATA SEQUENCE VALRNRSNTP IKVDGKDVMP EVNRVLDKMK SFCQRVRSGD WKGYTGKSIT DATA SEQUENCE DIINIGIGGS DLGPLMVTEA LKPYSKGGPR VWFVSNIDGT HIAKTLASLS DATA SEQUENCE PETSLFIIAS KTFTTQETIT NAETAKEWFL EAAKDPSAVA KHFVALSTNT DATA SEQUENCE AKVKEFGIDP QNMFEFWDWV GGRYSLWSAI GLSIALHVGF DHFEQLLSGA DATA SEQUENCE HWMDQHFLKT PLEKNAPVLL ALLGIWYINC YGCETHALLP YDQYMHRFAA DATA SEQUENCE YFQQGDMESN GKYITKSGAR VDHQTGPIVW GEPGTNGQHA FYQLIHQGTK DATA SEQUENCE MIPCDFLIPV QTQHPIRKGL HHKILLANFL AQTEALMKGK LPEEARKELQ DATA SEQUENCE AAGKSPEDLE KLLPHKVFEG NRPTNSIVFT KLTPFILGAL IAMYEHKIFV DATA SEQUENCE QGIMWDINSF DQWGVELGKQ LAKKIEPELE GSSAVTSHDS STNGLISFIK DATA SEQUENCE QQRDTKL 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 A N -0.312 122.553 122.820 0.075 0.000 2.435 2 A HA 0.905 5.208 4.320 -0.028 0.000 0.296 2 A C 0.596 178.222 177.584 0.069 0.000 1.147 2 A CA 0.071 52.160 52.037 0.087 0.000 0.775 2 A CB 1.214 20.311 19.000 0.162 0.000 1.340 2 A HN 0.973 nan 8.150 nan 0.000 0.427 3 A N -0.218 122.638 122.820 0.060 0.000 1.892 3 A HA -0.082 4.221 4.320 -0.028 0.000 0.218 3 A C 1.952 179.521 177.584 -0.025 0.000 1.188 3 A CA 2.183 54.233 52.037 0.022 0.000 0.631 3 A CB -0.807 18.205 19.000 0.020 0.000 0.822 3 A HN 1.403 nan 8.150 nan 0.000 0.447 4 L N 0.397 121.564 121.223 -0.092 0.000 2.017 4 L HA -0.129 4.194 4.340 -0.028 0.000 0.208 4 L C 2.688 179.343 176.870 -0.358 0.000 1.073 4 L CA 3.030 57.671 54.840 -0.331 0.000 0.745 4 L CB -0.991 40.653 42.059 -0.692 0.000 0.894 4 L HN 0.552 nan 8.230 nan 0.000 0.432 5 T N -3.521 110.896 114.554 -0.229 0.000 2.995 5 T HA -0.105 4.228 4.350 -0.028 0.000 0.269 5 T C 1.905 176.686 174.700 0.135 0.000 1.091 5 T CA 0.873 62.975 62.100 0.004 0.000 1.128 5 T CB -0.439 68.495 68.868 0.110 0.000 0.891 5 T HN 0.342 nan 8.240 nan 0.000 0.492 6 R N 1.295 121.839 120.500 0.074 0.000 2.297 6 R HA 0.200 4.523 4.340 -0.028 0.000 0.197 6 R C 0.803 177.153 176.300 0.083 0.000 0.943 6 R CA -0.142 56.005 56.100 0.078 0.000 1.038 6 R CB -0.036 30.295 30.300 0.051 0.000 0.957 6 R HN 0.352 nan 8.270 nan 0.000 0.484 7 N N 1.773 120.530 118.700 0.094 0.000 2.470 7 N HA 0.020 4.744 4.740 -0.028 0.000 0.268 7 N C -1.829 173.767 175.510 0.142 0.000 1.136 7 N CA -1.553 51.556 53.050 0.098 0.000 0.961 7 N CB 1.492 40.026 38.487 0.078 0.000 1.067 7 N HN -0.116 nan 8.380 nan 0.000 0.468 8 P HA -0.083 nan 4.420 nan 0.000 0.219 8 P C 0.667 178.015 177.300 0.081 0.000 1.150 8 P CA 1.173 64.323 63.100 0.082 0.000 0.814 8 P CB 0.557 32.288 31.700 0.052 0.000 0.787 9 Q N -1.176 118.673 119.800 0.083 0.000 2.119 9 Q HA -0.080 4.243 4.340 -0.028 0.000 0.201 9 Q C 1.947 178.010 176.000 0.105 0.000 0.972 9 Q CA 1.151 56.995 55.803 0.068 0.000 0.847 9 Q CB -1.222 27.545 28.738 0.048 0.000 0.903 9 Q HN 0.228 nan 8.270 nan 0.000 0.433 10 F N 0.990 120.951 119.950 0.019 0.000 2.146 10 F HA -0.182 4.328 4.527 -0.028 0.000 0.298 10 F C 1.892 177.729 175.800 0.060 0.000 1.096 10 F CA 1.467 59.488 58.000 0.034 0.000 1.275 10 F CB -0.047 38.961 39.000 0.014 0.000 1.008 10 F HN 0.051 nan 8.300 nan 0.000 0.480 11 Q N 0.229 120.060 119.800 0.051 0.000 2.084 11 Q HA -0.250 4.073 4.340 -0.028 0.000 0.202 11 Q C 2.293 178.262 176.000 -0.051 0.000 0.978 11 Q CA 1.937 57.726 55.803 -0.024 0.000 0.844 11 Q CB -0.322 28.463 28.738 0.078 0.000 0.898 11 Q HN 0.422 nan 8.270 nan 0.000 0.426 12 K N 0.655 121.054 120.400 -0.001 0.000 2.057 12 K HA -0.191 4.112 4.320 -0.028 0.000 0.207 12 K C 2.051 178.688 176.600 0.061 0.000 1.049 12 K CA 0.957 57.267 56.287 0.038 0.000 0.931 12 K CB -0.113 32.411 32.500 0.041 0.000 0.714 12 K HN 0.116 nan 8.250 nan 0.000 0.440 13 L N 1.222 122.438 121.223 -0.011 0.000 2.017 13 L HA -0.162 4.161 4.340 -0.028 0.000 0.208 13 L C 2.190 179.122 176.870 0.104 0.000 1.073 13 L CA 1.315 56.182 54.840 0.045 0.000 0.745 13 L CB -0.500 41.553 42.059 -0.010 0.000 0.894 13 L HN 0.236 nan 8.230 nan 0.000 0.432 14 L N -0.447 120.659 121.223 -0.195 0.000 2.046 14 L HA -0.181 4.142 4.340 -0.028 0.000 0.208 14 L C 2.483 179.366 176.870 0.021 0.000 1.077 14 L CA 1.908 56.631 54.840 -0.194 0.000 0.747 14 L CB -0.710 41.082 42.059 -0.446 0.000 0.896 14 L HN 0.413 nan 8.230 nan 0.000 0.432 15 E N -1.193 119.029 120.200 0.035 0.000 2.077 15 E HA -0.306 4.027 4.350 -0.028 0.000 0.193 15 E C 2.019 178.696 176.600 0.129 0.000 0.989 15 E CA 1.680 58.120 56.400 0.067 0.000 0.800 15 E CB -0.689 29.043 29.700 0.053 0.000 0.746 15 E HN 0.552 nan 8.360 nan 0.000 0.452 16 W N 0.742 122.065 121.300 0.039 0.000 2.355 16 W HA -0.221 4.422 4.660 -0.029 0.000 0.309 16 W C 2.522 179.109 176.519 0.113 0.000 1.206 16 W CA 2.250 59.639 57.345 0.074 0.000 1.284 16 W CB -0.498 29.016 29.460 0.090 0.000 1.145 16 W HN 0.291 nan 8.180 nan 0.000 0.502 17 H N 0.544 119.891 119.070 0.461 0.000 2.319 17 H HA -0.157 4.382 4.556 -0.028 0.000 0.299 17 H C 2.279 177.567 175.328 -0.066 0.000 1.092 17 H CA 2.258 58.441 56.048 0.225 0.000 1.302 17 H CB -0.191 29.528 29.762 -0.071 0.000 1.373 17 H HN 0.150 nan 8.280 nan 0.000 0.497 18 R N -0.126 120.392 120.500 0.031 0.000 2.091 18 R HA -0.106 4.217 4.340 -0.028 0.000 0.238 18 R C 2.487 178.693 176.300 -0.156 0.000 1.136 18 R CA 1.269 57.336 56.100 -0.055 0.000 0.959 18 R CB -0.205 30.092 30.300 -0.006 0.000 0.856 18 R HN 0.340 nan 8.270 nan 0.000 0.437 19 A N 0.392 123.094 122.820 -0.196 0.000 2.021 19 A HA -0.016 4.287 4.320 -0.028 0.000 0.216 19 A C 1.381 178.737 177.584 -0.380 0.000 1.163 19 A CA 0.909 52.793 52.037 -0.256 0.000 0.676 19 A CB 0.134 18.987 19.000 -0.246 0.000 0.818 19 A HN 0.266 nan 8.150 nan 0.000 0.453 20 N N -1.063 117.289 118.700 -0.581 0.000 2.211 20 N HA -0.037 4.687 4.740 -0.028 0.000 0.216 20 N C 1.549 176.773 175.510 -0.476 0.000 1.240 20 N CA 1.023 53.626 53.050 -0.746 0.000 0.895 20 N CB 0.166 37.662 38.487 -1.653 0.000 1.102 20 N HN 0.498 nan 8.380 nan 0.000 0.498 21 S N 0.880 116.358 115.700 -0.370 0.000 2.442 21 S HA -0.003 4.451 4.470 -0.028 0.000 0.236 21 S C 2.004 176.580 174.600 -0.040 0.000 1.007 21 S CA 0.860 58.970 58.200 -0.150 0.000 0.965 21 S CB -0.155 62.615 63.200 -0.717 0.000 0.773 21 S HN 0.259 nan 8.310 nan 0.000 0.504 22 A N 2.294 125.048 122.820 -0.111 0.000 2.067 22 A HA 0.035 4.339 4.320 -0.028 0.000 0.219 22 A C 1.845 179.430 177.584 0.002 0.000 1.158 22 A CA 1.219 53.236 52.037 -0.033 0.000 0.661 22 A CB -0.810 18.154 19.000 -0.061 0.000 0.801 22 A HN 0.736 nan 8.150 nan 0.000 0.452 23 N N -0.620 118.068 118.700 -0.020 0.000 2.467 23 N HA 0.164 4.887 4.740 -0.028 0.000 0.184 23 N C -0.297 175.265 175.510 0.086 0.000 1.106 23 N CA -0.028 53.030 53.050 0.013 0.000 0.892 23 N CB -0.001 38.468 38.487 -0.030 0.000 0.969 23 N HN 0.378 nan 8.380 nan 0.000 0.454 24 L N 1.550 122.861 121.223 0.147 0.000 2.325 24 L HA 0.255 4.578 4.340 -0.028 0.000 0.284 24 L C -0.228 176.748 176.870 0.176 0.000 1.089 24 L CA 0.072 55.040 54.840 0.214 0.000 0.836 24 L CB 0.527 42.803 42.059 0.361 0.000 1.184 24 L HN -0.040 nan 8.230 nan 0.000 0.444 25 K N 3.735 124.217 120.400 0.137 0.000 2.507 25 K HA 0.334 4.638 4.320 -0.028 0.000 0.252 25 K C 0.573 177.249 176.600 0.126 0.000 0.943 25 K CA -0.632 55.728 56.287 0.121 0.000 0.808 25 K CB 2.389 34.944 32.500 0.092 0.000 1.142 25 K HN 0.454 nan 8.250 nan 0.000 0.426 26 L N 1.733 123.042 121.223 0.144 0.000 2.012 26 L HA -0.218 4.105 4.340 -0.028 0.000 0.210 26 L C 2.533 179.555 176.870 0.254 0.000 1.073 26 L CA 1.570 56.531 54.840 0.202 0.000 0.748 26 L CB -0.338 41.834 42.059 0.189 0.000 0.891 26 L HN 0.662 nan 8.230 nan 0.000 0.431 27 R N 0.405 120.996 120.500 0.153 0.000 2.096 27 R HA -0.215 4.108 4.340 -0.028 0.000 0.240 27 R C 2.151 178.535 176.300 0.141 0.000 1.139 27 R CA 1.941 58.115 56.100 0.123 0.000 0.952 27 R CB -0.105 30.233 30.300 0.065 0.000 0.854 27 R HN 0.444 nan 8.270 nan 0.000 0.436 28 E N 0.126 120.392 120.200 0.110 0.000 2.107 28 E HA -0.155 4.178 4.350 -0.028 0.000 0.191 28 E C 2.107 178.750 176.600 0.072 0.000 0.982 28 E CA 1.024 57.474 56.400 0.083 0.000 0.809 28 E CB -0.021 29.719 29.700 0.066 0.000 0.756 28 E HN 0.345 nan 8.360 nan 0.000 0.459 29 L N -0.164 121.096 121.223 0.061 0.000 2.046 29 L HA -0.177 4.146 4.340 -0.028 0.000 0.208 29 L C 2.174 178.968 176.870 -0.126 0.000 1.077 29 L CA 1.143 55.947 54.840 -0.060 0.000 0.747 29 L CB -0.303 41.666 42.059 -0.150 0.000 0.896 29 L HN 0.114 nan 8.230 nan 0.000 0.432 30 F N -0.265 119.666 119.950 -0.032 0.000 2.206 30 F HA -0.141 4.372 4.527 -0.023 0.000 0.298 30 F C 2.700 178.497 175.800 -0.004 0.000 1.090 30 F CA 0.985 58.971 58.000 -0.022 0.000 1.323 30 F CB -0.158 38.828 39.000 -0.023 0.000 1.028 30 F HN -0.002 nan 8.300 nan 0.000 0.492 31 E N 0.151 120.457 120.200 0.176 0.000 2.110 31 E HA -0.166 4.167 4.350 -0.028 0.000 0.193 31 E C 2.329 178.968 176.600 0.065 0.000 0.988 31 E CA 1.131 57.593 56.400 0.102 0.000 0.804 31 E CB -0.460 29.286 29.700 0.077 0.000 0.745 31 E HN 0.338 nan 8.360 nan 0.000 0.458 32 A N 0.682 123.529 122.820 0.046 0.000 2.119 32 A HA -0.089 4.214 4.320 -0.028 0.000 0.216 32 A C 0.534 178.130 177.584 0.021 0.000 1.152 32 A CA 0.875 52.929 52.037 0.028 0.000 0.708 32 A CB 0.175 19.186 19.000 0.020 0.000 0.805 32 A HN 0.075 nan 8.150 nan 0.000 0.460 33 D N -1.823 118.586 120.400 0.013 0.000 2.323 33 D HA 0.261 4.884 4.640 -0.028 0.000 0.242 33 D C -2.239 174.080 176.300 0.032 0.000 1.347 33 D CA -1.432 52.574 54.000 0.010 0.000 0.988 33 D CB 1.454 42.242 40.800 -0.020 0.000 1.314 33 D HN -0.059 nan 8.370 nan 0.000 0.564 34 P HA -0.041 nan 4.420 nan 0.000 0.230 34 P C 0.485 177.847 177.300 0.103 0.000 1.158 34 P CA 0.546 63.697 63.100 0.086 0.000 0.769 34 P CB 0.548 32.288 31.700 0.067 0.000 0.807 35 E N -0.340 119.909 120.200 0.082 0.000 2.465 35 E HA 0.018 4.352 4.350 -0.028 0.000 0.191 35 E C 1.900 178.566 176.600 0.111 0.000 1.053 35 E CA -0.113 56.344 56.400 0.095 0.000 0.869 35 E CB -0.200 29.538 29.700 0.064 0.000 0.977 35 E HN 0.305 nan 8.360 nan 0.000 0.483 36 R N 0.159 120.703 120.500 0.073 0.000 2.080 36 R HA -0.183 4.140 4.340 -0.028 0.000 0.236 36 R C 2.126 178.493 176.300 0.111 0.000 1.137 36 R CA 1.458 57.551 56.100 -0.013 0.000 0.943 36 R CB -0.390 29.614 30.300 -0.493 0.000 0.846 36 R HN 0.159 nan 8.270 nan 0.000 0.431 37 F N 1.980 121.968 119.950 0.064 0.000 2.091 37 F HA -0.267 4.244 4.527 -0.027 0.000 0.299 37 F C 1.807 177.642 175.800 0.059 0.000 1.103 37 F CA 1.937 59.998 58.000 0.102 0.000 1.228 37 F CB -0.457 38.628 39.000 0.142 0.000 0.984 37 F HN 0.111 nan 8.300 nan 0.000 0.477 38 N N 0.822 119.535 118.700 0.022 0.000 2.149 38 N HA -0.186 4.537 4.740 -0.028 0.000 0.188 38 N C 1.302 176.706 175.510 -0.177 0.000 1.019 38 N CA 1.487 54.473 53.050 -0.106 0.000 0.857 38 N CB -0.647 37.875 38.487 0.058 0.000 0.997 38 N HN 0.406 nan 8.380 nan 0.000 0.426 39 N N -0.439 118.200 118.700 -0.102 0.000 2.424 39 N HA 0.025 4.749 4.740 -0.028 0.000 0.178 39 N C -0.139 175.069 175.510 -0.502 0.000 1.060 39 N CA 0.358 53.273 53.050 -0.225 0.000 0.901 39 N CB 0.086 38.480 38.487 -0.155 0.000 0.979 39 N HN 0.186 nan 8.380 nan 0.000 0.451 40 F N 0.335 120.017 119.950 -0.447 0.000 2.879 40 F HA 0.322 4.833 4.527 -0.026 0.000 0.354 40 F C 0.255 175.267 175.800 -1.313 0.000 1.291 40 F CA -0.671 56.789 58.000 -0.900 0.000 1.238 40 F CB 0.227 38.814 39.000 -0.688 0.000 1.005 40 F HN -0.213 nan 8.300 nan 0.000 0.508 41 S N -0.118 115.183 115.700 -0.666 0.000 2.570 41 S HA 0.845 5.298 4.470 -0.028 0.000 0.270 41 S C -1.337 173.199 174.600 -0.106 0.000 1.149 41 S CA -0.817 57.133 58.200 -0.416 0.000 0.837 41 S CB 2.032 64.804 63.200 -0.714 0.000 1.124 41 S HN 0.113 nan 8.310 nan 0.000 0.465 42 L N 2.334 123.599 121.223 0.071 0.000 2.372 42 L HA 0.544 4.867 4.340 -0.028 0.000 0.274 42 L C -0.646 176.290 176.870 0.110 0.000 0.988 42 L CA -0.727 54.180 54.840 0.111 0.000 0.833 42 L CB 1.814 43.986 42.059 0.188 0.000 1.236 42 L HN 0.736 nan 8.230 nan 0.000 0.410 43 N N 4.978 123.741 118.700 0.105 0.000 2.589 43 N HA 0.352 5.075 4.740 -0.028 0.000 0.232 43 N C -1.056 174.544 175.510 0.149 0.000 1.015 43 N CA -0.302 52.843 53.050 0.158 0.000 0.931 43 N CB 0.667 39.264 38.487 0.184 0.000 1.150 43 N HN 0.526 nan 8.380 nan 0.000 0.512 44 L N 2.457 123.746 121.223 0.109 0.000 2.281 44 L HA 0.292 4.616 4.340 -0.028 0.000 0.285 44 L C 0.598 177.354 176.870 -0.190 0.000 1.074 44 L CA -0.687 54.184 54.840 0.051 0.000 0.817 44 L CB 0.551 42.646 42.059 0.060 0.000 1.168 44 L HN 0.379 nan 8.230 nan 0.000 0.434 45 N N 1.589 120.136 118.700 -0.255 0.000 2.462 45 N HA 0.093 4.817 4.740 -0.028 0.000 0.242 45 N C 0.819 176.111 175.510 -0.364 0.000 1.010 45 N CA -0.324 52.355 53.050 -0.618 0.000 0.939 45 N CB 1.303 39.481 38.487 -0.514 0.000 1.127 45 N HN 0.650 nan 8.380 nan 0.000 0.509 46 T N 0.135 114.302 114.554 -0.645 0.000 3.129 46 T HA 0.063 4.396 4.350 -0.028 0.000 0.251 46 T C 0.858 175.296 174.700 -0.436 0.000 1.117 46 T CA 0.261 61.791 62.100 -0.949 0.000 1.034 46 T CB -0.428 67.802 68.868 -1.062 0.000 0.968 46 T HN 0.750 nan 8.240 nan 0.000 0.526 47 N N 0.557 119.041 118.700 -0.359 0.000 2.936 47 N HA -0.214 4.509 4.740 -0.028 0.000 0.236 47 N C -0.693 174.357 175.510 -0.767 0.000 0.930 47 N CA 1.210 54.006 53.050 -0.423 0.000 0.966 47 N CB -0.910 37.378 38.487 -0.332 0.000 1.090 47 N HN 0.661 nan 8.380 nan 0.000 0.592 48 H N -0.622 118.165 119.070 -0.472 0.000 2.651 48 H HA 0.423 4.962 4.556 -0.028 0.000 0.241 48 H C 0.873 176.018 175.328 -0.304 0.000 1.225 48 H CA 0.705 56.428 56.048 -0.541 0.000 0.942 48 H CB 0.667 29.683 29.762 -1.243 0.000 1.996 48 H HN 0.504 nan 8.280 nan 0.000 0.600 49 G N 0.537 109.279 108.800 -0.097 0.000 2.459 49 G HA2 -0.111 3.833 3.960 -0.028 0.000 0.685 49 G HA3 -0.111 3.833 3.960 -0.028 0.000 0.685 49 G C -1.328 173.588 174.900 0.027 0.000 1.303 49 G CA -1.027 44.103 45.100 0.049 0.000 0.907 49 G HN 0.401 nan 8.290 nan 0.000 0.632 50 H N -0.659 118.403 119.070 -0.012 0.000 2.499 50 H HA 0.620 5.160 4.556 -0.028 0.000 0.340 50 H C -0.114 175.250 175.328 0.061 0.000 1.148 50 H CA -0.352 55.694 56.048 -0.004 0.000 1.215 50 H CB 1.927 31.704 29.762 0.025 0.000 1.529 50 H HN 0.379 nan 8.280 nan 0.000 0.510 51 I N 3.746 124.393 120.570 0.129 0.000 2.410 51 I HA 0.048 4.201 4.170 -0.028 0.000 0.286 51 I C -0.764 175.466 176.117 0.188 0.000 1.009 51 I CA -0.687 60.722 61.300 0.182 0.000 1.111 51 I CB 1.694 39.751 38.000 0.094 0.000 1.262 51 I HN 0.147 nan 8.210 nan 0.000 0.443 52 L N 8.787 130.148 121.223 0.231 0.000 2.257 52 L HA 0.450 4.773 4.340 -0.028 0.000 0.290 52 L C -0.557 176.458 176.870 0.242 0.000 1.044 52 L CA -0.168 54.806 54.840 0.223 0.000 0.810 52 L CB 1.252 43.452 42.059 0.235 0.000 1.193 52 L HN 0.324 nan 8.230 nan 0.000 0.425 53 V N 4.905 124.952 119.914 0.221 0.000 2.288 53 V HA 0.265 4.368 4.120 -0.028 0.000 0.266 53 V C -0.348 175.918 176.094 0.286 0.000 1.048 53 V CA -0.572 61.883 62.300 0.259 0.000 0.842 53 V CB 0.811 32.771 31.823 0.228 0.000 1.064 53 V HN 0.707 nan 8.190 nan 0.000 0.472 54 D N 4.306 124.878 120.400 0.286 0.000 2.428 54 D HA 0.193 4.817 4.640 -0.028 0.000 0.221 54 D C 0.268 176.735 176.300 0.278 0.000 1.123 54 D CA -0.495 53.643 54.000 0.230 0.000 0.869 54 D CB 0.828 41.831 40.800 0.339 0.000 1.032 54 D HN 0.641 nan 8.370 nan 0.000 0.506 55 Y N 1.464 121.878 120.300 0.190 0.000 2.658 55 Y HA 0.227 4.760 4.550 -0.028 0.000 0.276 55 Y C 1.571 177.607 175.900 0.226 0.000 1.167 55 Y CA -0.217 58.010 58.100 0.212 0.000 1.230 55 Y CB -0.333 38.243 38.460 0.194 0.000 1.144 55 Y HN 0.211 nan 8.280 nan 0.000 0.529 56 S N 0.404 116.129 115.700 0.041 0.000 2.428 56 S HA -0.071 4.382 4.470 -0.028 0.000 0.230 56 S C 1.119 175.828 174.600 0.182 0.000 1.014 56 S CA 0.372 58.579 58.200 0.012 0.000 0.957 56 S CB -0.314 62.965 63.200 0.131 0.000 0.784 56 S HN 0.506 nan 8.310 nan 0.000 0.499 57 K N 1.861 122.446 120.400 0.309 0.000 2.968 57 K HA 0.253 4.556 4.320 -0.028 0.000 0.249 57 K C -0.699 176.040 176.600 0.231 0.000 1.062 57 K CA -0.091 56.376 56.287 0.300 0.000 1.215 57 K CB -0.439 32.136 32.500 0.125 0.000 1.097 57 K HN 0.463 nan 8.250 nan 0.000 0.462 58 N N 0.256 119.097 118.700 0.235 0.000 2.404 58 N HA 0.266 4.989 4.740 -0.028 0.000 0.297 58 N C -0.574 175.100 175.510 0.273 0.000 1.163 58 N CA -0.637 52.610 53.050 0.328 0.000 0.864 58 N CB 1.437 40.173 38.487 0.414 0.000 1.247 58 N HN -0.014 nan 8.380 nan 0.000 0.510 59 L N 2.209 123.690 121.223 0.431 0.000 2.437 59 L HA 0.213 4.537 4.340 -0.028 0.000 0.243 59 L C -0.663 176.470 176.870 0.438 0.000 1.346 59 L CA -0.360 54.740 54.840 0.434 0.000 1.233 59 L CB -1.014 41.360 42.059 0.525 0.000 1.436 59 L HN 0.291 nan 8.230 nan 0.000 0.416 60 V N -2.066 117.930 119.914 0.137 0.000 2.925 60 V HA 0.814 4.917 4.120 -0.028 0.000 0.311 60 V C -0.039 175.994 176.094 -0.102 0.000 1.104 60 V CA -0.622 61.642 62.300 -0.060 0.000 0.954 60 V CB 1.835 33.586 31.823 -0.120 0.000 1.022 60 V HN 0.303 nan 8.190 nan 0.000 0.427 61 S N 2.055 117.704 115.700 -0.086 0.000 2.739 61 S HA 0.509 4.962 4.470 -0.028 0.000 0.306 61 S C 0.850 175.529 174.600 0.131 0.000 1.115 61 S CA -0.143 58.061 58.200 0.006 0.000 0.985 61 S CB 1.797 65.014 63.200 0.028 0.000 1.133 61 S HN 1.004 nan 8.310 nan 0.000 0.541 62 K N 0.841 121.376 120.400 0.226 0.000 2.044 62 K HA -0.230 4.074 4.320 -0.028 0.000 0.210 62 K C 1.847 178.394 176.600 -0.088 0.000 1.049 62 K CA 2.242 58.574 56.287 0.075 0.000 0.927 62 K CB -0.493 32.031 32.500 0.040 0.000 0.713 62 K HN 0.810 nan 8.250 nan 0.000 0.443 63 E N -0.014 120.107 120.200 -0.131 0.000 2.077 63 E HA -0.176 4.158 4.350 -0.028 0.000 0.193 63 E C 2.004 178.331 176.600 -0.455 0.000 0.989 63 E CA 1.481 57.731 56.400 -0.250 0.000 0.800 63 E CB -0.215 29.354 29.700 -0.218 0.000 0.746 63 E HN 0.068 nan 8.360 nan 0.000 0.452 64 V N 1.203 120.755 119.914 -0.603 0.000 2.295 64 V HA -0.258 3.845 4.120 -0.028 0.000 0.246 64 V C 2.288 178.053 176.094 -0.549 0.000 1.049 64 V CA 1.588 63.399 62.300 -0.814 0.000 1.024 64 V CB -0.405 30.793 31.823 -1.043 0.000 0.648 64 V HN 0.315 nan 8.190 nan 0.000 0.447 65 M N -0.511 118.884 119.600 -0.341 0.000 2.117 65 M HA -0.204 4.260 4.480 -0.028 0.000 0.262 65 M C 2.228 178.396 176.300 -0.221 0.000 1.065 65 M CA 1.637 56.795 55.300 -0.235 0.000 1.114 65 M CB -1.317 31.212 32.600 -0.117 0.000 1.361 65 M HN 0.430 nan 8.290 nan 0.000 0.408 66 Q N -0.542 119.130 119.800 -0.213 0.000 2.050 66 Q HA -0.132 4.191 4.340 -0.028 0.000 0.202 66 Q C 2.154 178.049 176.000 -0.174 0.000 0.980 66 Q CA 1.472 57.171 55.803 -0.174 0.000 0.840 66 Q CB -0.183 28.463 28.738 -0.154 0.000 0.898 66 Q HN 0.506 nan 8.270 nan 0.000 0.424 67 M N 0.056 119.518 119.600 -0.230 0.000 2.159 67 M HA -0.174 4.289 4.480 -0.028 0.000 0.263 67 M C 2.081 178.290 176.300 -0.151 0.000 1.063 67 M CA 1.256 56.440 55.300 -0.194 0.000 1.110 67 M CB -0.171 32.271 32.600 -0.264 0.000 1.374 67 M HN 0.233 nan 8.290 nan 0.000 0.411 68 L N -0.824 120.283 121.223 -0.195 0.000 2.027 68 L HA -0.173 4.150 4.340 -0.028 0.000 0.206 68 L C 2.411 179.219 176.870 -0.104 0.000 1.074 68 L CA 0.842 55.599 54.840 -0.138 0.000 0.745 68 L CB -0.602 41.344 42.059 -0.189 0.000 0.898 68 L HN 0.090 nan 8.230 nan 0.000 0.433 69 V N -0.191 119.650 119.914 -0.121 0.000 2.343 69 V HA -0.293 3.811 4.120 -0.028 0.000 0.247 69 V C 2.374 178.421 176.094 -0.078 0.000 1.051 69 V CA 1.819 64.059 62.300 -0.100 0.000 1.036 69 V CB -0.495 31.262 31.823 -0.109 0.000 0.654 69 V HN 0.457 nan 8.190 nan 0.000 0.451 70 E N -0.366 119.788 120.200 -0.077 0.000 2.110 70 E HA -0.256 4.077 4.350 -0.028 0.000 0.193 70 E C 2.127 178.705 176.600 -0.036 0.000 0.988 70 E CA 1.372 57.739 56.400 -0.056 0.000 0.804 70 E CB -0.212 29.455 29.700 -0.055 0.000 0.745 70 E HN 0.423 nan 8.360 nan 0.000 0.458 71 L N 0.912 122.119 121.223 -0.028 0.000 2.046 71 L HA -0.119 4.204 4.340 -0.028 0.000 0.208 71 L C 2.201 179.057 176.870 -0.024 0.000 1.077 71 L CA 1.988 56.829 54.840 0.001 0.000 0.747 71 L CB -0.663 41.422 42.059 0.044 0.000 0.896 71 L HN 0.022 nan 8.230 nan 0.000 0.432 72 A N -0.516 122.278 122.820 -0.044 0.000 1.908 72 A HA -0.256 4.048 4.320 -0.028 0.000 0.218 72 A C 2.328 179.885 177.584 -0.045 0.000 1.181 72 A CA 2.108 54.113 52.037 -0.053 0.000 0.627 72 A CB -0.537 18.430 19.000 -0.054 0.000 0.818 72 A HN 0.523 nan 8.150 nan 0.000 0.445 73 K N 0.128 120.501 120.400 -0.045 0.000 2.026 73 K HA -0.124 4.180 4.320 -0.028 0.000 0.208 73 K C 2.263 178.842 176.600 -0.035 0.000 1.048 73 K CA 1.712 57.973 56.287 -0.044 0.000 0.929 73 K CB -0.276 32.194 32.500 -0.049 0.000 0.713 73 K HN 0.645 nan 8.250 nan 0.000 0.439 74 S N 0.479 116.163 115.700 -0.027 0.000 2.561 74 S HA 0.044 4.498 4.470 -0.028 0.000 0.225 74 S C 1.507 176.097 174.600 -0.017 0.000 0.977 74 S CA 0.267 58.457 58.200 -0.017 0.000 0.926 74 S CB 0.114 63.312 63.200 -0.004 0.000 0.769 74 S HN 0.118 nan 8.310 nan 0.000 0.533 75 R N 0.662 121.145 120.500 -0.027 0.000 2.334 75 R HA 0.282 4.605 4.340 -0.028 0.000 0.216 75 R C 1.402 177.681 176.300 -0.036 0.000 0.905 75 R CA 0.534 56.612 56.100 -0.037 0.000 1.064 75 R CB -0.405 29.857 30.300 -0.062 0.000 1.046 75 R HN 0.621 nan 8.270 nan 0.000 0.508 76 G N 0.676 109.459 108.800 -0.029 0.000 2.137 76 G HA2 -0.259 3.684 3.960 -0.028 0.000 0.237 76 G HA3 -0.259 3.684 3.960 -0.028 0.000 0.237 76 G C 0.881 175.776 174.900 -0.008 0.000 1.002 76 G CA 0.346 45.434 45.100 -0.019 0.000 0.702 76 G HN 0.171 nan 8.290 nan 0.000 0.515 77 V N 0.091 119.995 119.914 -0.016 0.000 2.332 77 V HA -0.208 3.895 4.120 -0.028 0.000 0.248 77 V C 2.655 178.776 176.094 0.044 0.000 1.055 77 V CA 2.873 65.185 62.300 0.021 0.000 1.038 77 V CB -0.404 31.430 31.823 0.018 0.000 0.651 77 V HN 0.664 nan 8.190 nan 0.000 0.450 78 E N 0.179 120.362 120.200 -0.029 0.000 2.077 78 E HA -0.198 4.136 4.350 -0.028 0.000 0.193 78 E C 2.327 178.881 176.600 -0.076 0.000 0.989 78 E CA 1.361 57.705 56.400 -0.094 0.000 0.800 78 E CB -0.320 29.309 29.700 -0.118 0.000 0.746 78 E HN 0.610 nan 8.360 nan 0.000 0.452 79 A N 1.524 124.324 122.820 -0.033 0.000 1.898 79 A HA -0.032 4.271 4.320 -0.028 0.000 0.216 79 A C 2.399 180.010 177.584 0.045 0.000 1.181 79 A CA 1.497 53.525 52.037 -0.016 0.000 0.620 79 A CB -0.533 18.460 19.000 -0.012 0.000 0.819 79 A HN 0.277 nan 8.150 nan 0.000 0.442 80 A N -0.067 122.819 122.820 0.110 0.000 1.902 80 A HA -0.186 4.118 4.320 -0.028 0.000 0.217 80 A C 2.266 180.102 177.584 0.421 0.000 1.181 80 A CA 1.763 53.953 52.037 0.254 0.000 0.623 80 A CB -0.555 18.581 19.000 0.227 0.000 0.818 80 A HN 0.563 nan 8.150 nan 0.000 0.443 81 R N -0.223 120.492 120.500 0.358 0.000 2.080 81 R HA -0.205 4.118 4.340 -0.028 0.000 0.236 81 R C 1.421 177.713 176.300 -0.013 0.000 1.137 81 R CA 2.138 58.310 56.100 0.121 0.000 0.943 81 R CB -0.524 29.619 30.300 -0.261 0.000 0.846 81 R HN 0.433 nan 8.270 nan 0.000 0.431 82 D N 0.116 120.457 120.400 -0.098 0.000 2.144 82 D HA -0.134 4.489 4.640 -0.028 0.000 0.199 82 D C 1.556 177.848 176.300 -0.012 0.000 0.984 82 D CA 1.392 55.322 54.000 -0.115 0.000 0.834 82 D CB -0.502 40.212 40.800 -0.142 0.000 0.955 82 D HN 0.473 nan 8.370 nan 0.000 0.465 83 N N -0.027 118.690 118.700 0.028 0.000 2.120 83 N HA -0.127 4.597 4.740 -0.028 0.000 0.188 83 N C 1.877 177.395 175.510 0.013 0.000 1.024 83 N CA 0.667 53.738 53.050 0.035 0.000 0.852 83 N CB -0.095 38.438 38.487 0.077 0.000 1.003 83 N HN 0.120 nan 8.380 nan 0.000 0.424 84 M N 0.236 119.852 119.600 0.026 0.000 2.065 84 M HA -0.159 4.304 4.480 -0.028 0.000 0.259 84 M C 1.252 177.425 176.300 -0.210 0.000 1.069 84 M CA 1.726 56.945 55.300 -0.136 0.000 1.110 84 M CB -0.091 32.326 32.600 -0.305 0.000 1.328 84 M HN 0.041 nan 8.290 nan 0.000 0.405 85 F N 0.318 120.102 119.950 -0.277 0.000 2.293 85 F HA -0.132 4.378 4.527 -0.028 0.000 0.300 85 F C 2.712 178.371 175.800 -0.235 0.000 1.086 85 F CA 1.590 59.428 58.000 -0.270 0.000 1.375 85 F CB -0.472 38.368 39.000 -0.266 0.000 1.045 85 F HN 0.387 nan 8.300 nan 0.000 0.516 86 S N -1.152 114.528 115.700 -0.034 0.000 2.575 86 S HA 0.349 4.802 4.470 -0.028 0.000 0.215 86 S C 1.658 176.173 174.600 -0.141 0.000 0.966 86 S CA 0.371 58.522 58.200 -0.082 0.000 0.911 86 S CB 0.042 63.206 63.200 -0.059 0.000 0.780 86 S HN 0.524 nan 8.310 nan 0.000 0.514 87 G N 0.799 109.485 108.800 -0.191 0.000 2.132 87 G HA2 -0.231 3.713 3.960 -0.028 0.000 0.234 87 G HA3 -0.231 3.713 3.960 -0.028 0.000 0.234 87 G C 0.064 174.877 174.900 -0.146 0.000 0.989 87 G CA 0.013 44.971 45.100 -0.237 0.000 0.676 87 G HN 0.624 nan 8.290 nan 0.000 0.522 88 S N 0.120 115.767 115.700 -0.088 0.000 2.568 88 S HA 0.281 4.735 4.470 -0.028 0.000 0.282 88 S C 0.877 175.473 174.600 -0.007 0.000 1.338 88 S CA 0.067 58.250 58.200 -0.029 0.000 1.045 88 S CB 0.851 64.054 63.200 0.006 0.000 0.873 88 S HN 0.393 nan 8.310 nan 0.000 0.516 89 K N 2.467 122.889 120.400 0.037 0.000 2.480 89 K HA 0.119 4.422 4.320 -0.028 0.000 0.241 89 K C 1.075 177.756 176.600 0.135 0.000 1.261 89 K CA -0.023 56.309 56.287 0.074 0.000 1.193 89 K CB -0.635 31.918 32.500 0.089 0.000 1.598 89 K HN 0.617 nan 8.250 nan 0.000 0.278 90 I N -2.301 118.346 120.570 0.127 0.000 2.928 90 I HA -0.070 4.083 4.170 -0.028 0.000 0.266 90 I C 0.753 177.035 176.117 0.276 0.000 1.234 90 I CA 0.348 61.790 61.300 0.237 0.000 1.483 90 I CB -0.103 38.042 38.000 0.243 0.000 1.097 90 I HN 0.099 nan 8.210 nan 0.000 0.455 91 N N 1.839 120.638 118.700 0.166 0.000 2.671 91 N HA -0.052 4.672 4.740 -0.028 0.000 0.274 91 N C 0.632 176.201 175.510 0.099 0.000 1.188 91 N CA -0.264 52.857 53.050 0.118 0.000 1.065 91 N CB -0.132 38.439 38.487 0.140 0.000 1.415 91 N HN 0.550 nan 8.380 nan 0.000 0.511 92 Y N 0.403 120.828 120.300 0.209 0.000 2.457 92 Y HA 0.040 4.573 4.550 -0.028 0.000 0.292 92 Y C 2.105 178.116 175.900 0.185 0.000 1.125 92 Y CA 0.962 59.163 58.100 0.168 0.000 1.254 92 Y CB -1.019 37.524 38.460 0.138 0.000 1.012 92 Y HN 0.310 nan 8.280 nan 0.000 0.555 93 T N -2.117 112.541 114.554 0.174 0.000 3.023 93 T HA -0.021 4.312 4.350 -0.028 0.000 0.266 93 T C 1.148 176.071 174.700 0.371 0.000 1.093 93 T CA 1.217 63.512 62.100 0.324 0.000 1.129 93 T CB -0.241 68.903 68.868 0.460 0.000 0.899 93 T HN 0.575 nan 8.240 nan 0.000 0.491 94 E N 0.616 120.988 120.200 0.287 0.000 2.526 94 E HA 0.139 4.472 4.350 -0.028 0.000 0.208 94 E C -0.192 176.523 176.600 0.191 0.000 0.997 94 E CA -0.070 56.485 56.400 0.259 0.000 0.961 94 E CB 0.221 30.021 29.700 0.167 0.000 1.030 94 E HN 0.385 nan 8.360 nan 0.000 0.483 95 D N 1.816 122.329 120.400 0.188 0.000 2.735 95 D HA -0.197 4.426 4.640 -0.028 0.000 0.235 95 D C -0.895 175.491 176.300 0.144 0.000 1.175 95 D CA 0.851 54.948 54.000 0.162 0.000 0.683 95 D CB -0.625 40.260 40.800 0.142 0.000 1.008 95 D HN 0.126 nan 8.370 nan 0.000 0.416 96 R N -0.194 120.393 120.500 0.145 0.000 2.807 96 R HA 0.830 5.153 4.340 -0.028 0.000 0.276 96 R C 0.116 176.491 176.300 0.124 0.000 0.979 96 R CA -0.501 55.690 56.100 0.152 0.000 0.928 96 R CB 1.626 32.023 30.300 0.162 0.000 1.191 96 R HN 0.157 nan 8.270 nan 0.000 0.471 97 A N 1.280 124.177 122.820 0.128 0.000 2.327 97 A HA 0.406 4.709 4.320 -0.028 0.000 0.255 97 A C -0.344 177.260 177.584 0.033 0.000 1.099 97 A CA -0.234 51.817 52.037 0.024 0.000 0.801 97 A CB 0.608 19.546 19.000 -0.104 0.000 1.062 97 A HN 0.377 nan 8.150 nan 0.000 0.496 98 V N 1.466 121.288 119.914 -0.153 0.000 2.385 98 V HA 0.306 4.410 4.120 -0.028 0.000 0.277 98 V C -0.279 175.579 176.094 -0.394 0.000 1.012 98 V CA 0.126 62.248 62.300 -0.295 0.000 0.832 98 V CB 0.568 31.941 31.823 -0.750 0.000 1.028 98 V HN 0.710 nan 8.190 nan 0.000 0.436 99 L N 4.784 125.919 121.223 -0.146 0.000 3.193 99 L HA 0.291 4.614 4.340 -0.028 0.000 0.305 99 L C 1.851 178.705 176.870 -0.026 0.000 1.299 99 L CA -0.261 54.397 54.840 -0.303 0.000 0.904 99 L CB 0.178 41.833 42.059 -0.674 0.000 1.331 99 L HN 0.808 nan 8.230 nan 0.000 0.588 100 H N -0.542 118.559 119.070 0.051 0.000 2.457 100 H HA -0.121 4.419 4.556 -0.028 0.000 0.297 100 H C 1.954 177.217 175.328 -0.108 0.000 1.092 100 H CA 1.702 57.810 56.048 0.101 0.000 1.309 100 H CB -0.707 29.145 29.762 0.150 0.000 1.382 100 H HN 0.430 nan 8.280 nan 0.000 0.535 101 V N -0.325 119.291 119.914 -0.497 0.000 2.594 101 V HA -0.045 4.058 4.120 -0.028 0.000 0.253 101 V C 2.815 178.752 176.094 -0.263 0.000 1.069 101 V CA 1.377 63.408 62.300 -0.449 0.000 1.082 101 V CB -1.203 30.116 31.823 -0.839 0.000 0.680 101 V HN 0.494 nan 8.190 nan 0.000 0.469 102 A N 0.856 123.529 122.820 -0.244 0.000 1.969 102 A HA 0.026 4.329 4.320 -0.028 0.000 0.218 102 A C 2.200 179.790 177.584 0.010 0.000 1.169 102 A CA 1.882 53.821 52.037 -0.164 0.000 0.635 102 A CB -0.642 18.157 19.000 -0.334 0.000 0.810 102 A HN 0.595 nan 8.150 nan 0.000 0.445 103 L N -0.299 121.013 121.223 0.149 0.000 2.127 103 L HA -0.160 4.163 4.340 -0.028 0.000 0.211 103 L C 2.332 179.286 176.870 0.140 0.000 1.089 103 L CA 1.586 56.584 54.840 0.264 0.000 0.757 103 L CB -0.383 41.921 42.059 0.409 0.000 0.899 103 L HN 0.552 nan 8.230 nan 0.000 0.434 104 R N -0.583 119.922 120.500 0.008 0.000 2.586 104 R HA 0.094 4.417 4.340 -0.028 0.000 0.336 104 R C 0.137 176.366 176.300 -0.120 0.000 1.060 104 R CA -0.204 55.858 56.100 -0.063 0.000 1.079 104 R CB -0.730 29.471 30.300 -0.166 0.000 1.317 104 R HN 0.041 nan 8.270 nan 0.000 0.568 105 N N 2.265 120.893 118.700 -0.119 0.000 2.744 105 N HA 0.007 4.730 4.740 -0.028 0.000 0.290 105 N C 0.561 175.830 175.510 -0.401 0.000 1.206 105 N CA -0.168 52.747 53.050 -0.224 0.000 1.119 105 N CB 0.480 38.914 38.487 -0.089 0.000 1.449 105 N HN 0.062 nan 8.380 nan 0.000 0.514 106 R N 0.474 120.498 120.500 -0.793 0.000 2.193 106 R HA -0.084 4.239 4.340 -0.028 0.000 0.229 106 R C 1.804 177.941 176.300 -0.273 0.000 1.110 106 R CA 1.036 56.873 56.100 -0.439 0.000 0.988 106 R CB -1.062 29.036 30.300 -0.335 0.000 0.871 106 R HN 0.651 nan 8.270 nan 0.000 0.458 107 S N 0.879 116.396 115.700 -0.305 0.000 2.447 107 S HA -0.107 4.346 4.470 -0.028 0.000 0.233 107 S C 0.699 175.277 174.600 -0.038 0.000 1.006 107 S CA 0.565 58.737 58.200 -0.047 0.000 0.957 107 S CB -0.180 63.072 63.200 0.088 0.000 0.773 107 S HN 0.281 nan 8.310 nan 0.000 0.507 108 N N 0.812 119.471 118.700 -0.069 0.000 2.753 108 N HA -0.143 4.580 4.740 -0.028 0.000 0.251 108 N C -0.055 175.437 175.510 -0.030 0.000 1.097 108 N CA 1.391 54.416 53.050 -0.041 0.000 0.786 108 N CB -2.383 36.092 38.487 -0.019 0.000 1.137 108 N HN 0.671 nan 8.380 nan 0.000 0.566 109 T N 1.696 116.238 114.554 -0.021 0.000 2.902 109 T HA 0.196 4.529 4.350 -0.028 0.000 0.301 109 T C -2.338 172.336 174.700 -0.042 0.000 1.012 109 T CA -0.747 61.341 62.100 -0.021 0.000 1.151 109 T CB 0.597 69.461 68.868 -0.006 0.000 0.946 109 T HN -0.043 nan 8.240 nan 0.000 0.542 110 P HA 0.194 nan 4.420 nan 0.000 0.262 110 P C -0.763 176.481 177.300 -0.094 0.000 1.182 110 P CA 0.330 63.388 63.100 -0.070 0.000 0.761 110 P CB 0.170 31.835 31.700 -0.059 0.000 0.795 111 I N 3.516 124.004 120.570 -0.137 0.000 2.439 111 I HA 0.275 4.428 4.170 -0.028 0.000 0.285 111 I C 0.338 176.320 176.117 -0.224 0.000 1.021 111 I CA -0.695 60.492 61.300 -0.188 0.000 1.091 111 I CB 1.577 39.425 38.000 -0.252 0.000 1.242 111 I HN 0.075 nan 8.210 nan 0.000 0.439 112 K N 5.289 125.576 120.400 -0.188 0.000 2.156 112 K HA 0.676 4.979 4.320 -0.028 0.000 0.271 112 K C -0.980 175.497 176.600 -0.205 0.000 0.995 112 K CA -0.690 55.495 56.287 -0.169 0.000 0.890 112 K CB 2.589 35.024 32.500 -0.109 0.000 1.073 112 K HN 0.262 nan 8.250 nan 0.000 0.454 113 V N 3.346 123.142 119.914 -0.197 0.000 2.487 113 V HA 0.076 4.179 4.120 -0.028 0.000 0.298 113 V C -0.388 175.669 176.094 -0.062 0.000 1.028 113 V CA -0.667 61.538 62.300 -0.157 0.000 0.860 113 V CB 1.495 33.190 31.823 -0.214 0.000 0.991 113 V HN 0.883 nan 8.190 nan 0.000 0.427 114 D N 4.226 124.606 120.400 -0.034 0.000 2.708 114 D HA -0.207 4.416 4.640 -0.028 0.000 0.236 114 D C 1.309 177.600 176.300 -0.015 0.000 1.146 114 D CA 1.596 55.592 54.000 -0.007 0.000 0.662 114 D CB -1.008 39.805 40.800 0.022 0.000 1.059 114 D HN 1.440 nan 8.370 nan 0.000 0.428 115 G N -0.622 108.158 108.800 -0.034 0.000 2.184 115 G HA2 -0.361 3.583 3.960 -0.028 0.000 0.264 115 G HA3 -0.361 3.583 3.960 -0.028 0.000 0.264 115 G C 0.295 175.172 174.900 -0.038 0.000 0.975 115 G CA 0.728 45.808 45.100 -0.033 0.000 0.642 115 G HN 0.455 nan 8.290 nan 0.000 0.536 116 K N 0.750 121.123 120.400 -0.045 0.000 2.323 116 K HA 0.325 4.628 4.320 -0.028 0.000 0.259 116 K C -0.925 175.627 176.600 -0.080 0.000 0.947 116 K CA -0.859 55.401 56.287 -0.045 0.000 0.819 116 K CB 1.347 33.834 32.500 -0.021 0.000 1.109 116 K HN 0.136 nan 8.250 nan 0.000 0.429 117 D N 2.446 122.799 120.400 -0.078 0.000 2.487 117 D HA -0.054 4.569 4.640 -0.028 0.000 0.243 117 D C 1.064 177.291 176.300 -0.122 0.000 1.154 117 D CA 0.012 53.950 54.000 -0.103 0.000 0.876 117 D CB 1.125 41.881 40.800 -0.074 0.000 1.161 117 D HN 0.296 nan 8.370 nan 0.000 0.478 118 V N 2.177 121.975 119.914 -0.192 0.000 3.406 118 V HA -0.063 4.041 4.120 -0.028 0.000 0.263 118 V C 1.908 177.892 176.094 -0.184 0.000 1.172 118 V CA 0.223 62.386 62.300 -0.228 0.000 1.140 118 V CB -0.332 31.249 31.823 -0.403 0.000 0.784 118 V HN 0.421 nan 8.190 nan 0.000 0.467 119 M N 0.866 120.387 119.600 -0.131 0.000 2.117 119 M HA 0.058 4.522 4.480 -0.028 0.000 0.262 119 M C 0.217 176.506 176.300 -0.019 0.000 1.065 119 M CA 1.371 56.629 55.300 -0.071 0.000 1.114 119 M CB -2.604 29.960 32.600 -0.060 0.000 1.361 119 M HN 0.320 nan 8.290 nan 0.000 0.408 120 P HA -0.165 nan 4.420 nan 0.000 0.216 120 P C 1.500 178.837 177.300 0.061 0.000 1.153 120 P CA 1.258 64.374 63.100 0.025 0.000 0.858 120 P CB -0.079 31.631 31.700 0.016 0.000 0.789 121 E N -0.705 119.515 120.200 0.032 0.000 2.107 121 E HA -0.078 4.255 4.350 -0.028 0.000 0.191 121 E C 2.147 178.879 176.600 0.221 0.000 0.982 121 E CA 0.758 57.231 56.400 0.122 0.000 0.809 121 E CB -0.961 28.779 29.700 0.066 0.000 0.756 121 E HN 0.053 nan 8.360 nan 0.000 0.459 122 V N 2.637 122.573 119.914 0.037 0.000 2.282 122 V HA -0.283 3.820 4.120 -0.028 0.000 0.249 122 V C 1.961 178.237 176.094 0.304 0.000 1.057 122 V CA 1.893 64.332 62.300 0.231 0.000 1.032 122 V CB -0.509 31.394 31.823 0.134 0.000 0.645 122 V HN 0.226 nan 8.190 nan 0.000 0.447 123 N N -0.358 118.460 118.700 0.197 0.000 2.270 123 N HA -0.119 4.604 4.740 -0.028 0.000 0.181 123 N C 1.950 177.582 175.510 0.202 0.000 1.016 123 N CA 1.068 54.234 53.050 0.193 0.000 0.870 123 N CB -0.417 38.147 38.487 0.127 0.000 0.979 123 N HN 0.459 nan 8.380 nan 0.000 0.431 124 R N 0.949 121.566 120.500 0.196 0.000 2.073 124 R HA -0.052 4.272 4.340 -0.028 0.000 0.234 124 R C 1.775 178.201 176.300 0.211 0.000 1.134 124 R CA 1.118 57.325 56.100 0.178 0.000 0.952 124 R CB -0.123 30.276 30.300 0.165 0.000 0.850 124 R HN -0.036 nan 8.270 nan 0.000 0.433 125 V N 1.397 121.492 119.914 0.302 0.000 2.358 125 V HA -0.228 3.876 4.120 -0.028 0.000 0.246 125 V C 2.389 178.681 176.094 0.329 0.000 1.047 125 V CA 1.522 64.011 62.300 0.314 0.000 1.035 125 V CB -0.395 31.655 31.823 0.378 0.000 0.658 125 V HN 0.333 nan 8.190 nan 0.000 0.452 126 L N -0.158 121.284 121.223 0.365 0.000 2.042 126 L HA -0.213 4.110 4.340 -0.028 0.000 0.210 126 L C 2.400 179.407 176.870 0.228 0.000 1.076 126 L CA 1.641 56.743 54.840 0.437 0.000 0.749 126 L CB -0.722 41.646 42.059 0.514 0.000 0.893 126 L HN 0.341 nan 8.230 nan 0.000 0.432 127 D N -0.131 120.359 120.400 0.150 0.000 2.144 127 D HA -0.202 4.421 4.640 -0.028 0.000 0.199 127 D C 2.108 178.412 176.300 0.007 0.000 0.984 127 D CA 1.105 55.118 54.000 0.022 0.000 0.834 127 D CB -0.036 40.802 40.800 0.063 0.000 0.955 127 D HN 0.235 nan 8.370 nan 0.000 0.465 128 K N 0.117 120.582 120.400 0.108 0.000 2.057 128 K HA -0.088 4.215 4.320 -0.028 0.000 0.207 128 K C 2.186 178.971 176.600 0.308 0.000 1.049 128 K CA 0.844 57.230 56.287 0.165 0.000 0.931 128 K CB -0.023 32.549 32.500 0.119 0.000 0.714 128 K HN 0.060 nan 8.250 nan 0.000 0.440 129 M N 0.639 120.407 119.600 0.279 0.000 2.117 129 M HA -0.188 4.276 4.480 -0.028 0.000 0.262 129 M C 2.333 178.603 176.300 -0.051 0.000 1.065 129 M CA 1.668 57.068 55.300 0.166 0.000 1.114 129 M CB -0.239 32.471 32.600 0.183 0.000 1.361 129 M HN 0.081 nan 8.290 nan 0.000 0.408 130 K N -0.187 119.896 120.400 -0.528 0.000 2.032 130 K HA -0.186 4.117 4.320 -0.028 0.000 0.209 130 K C 2.230 178.684 176.600 -0.242 0.000 1.048 130 K CA 1.836 57.614 56.287 -0.848 0.000 0.927 130 K CB -0.181 31.549 32.500 -1.284 0.000 0.712 130 K HN 0.184 nan 8.250 nan 0.000 0.441 131 S N -0.147 115.503 115.700 -0.082 0.000 2.368 131 S HA -0.176 4.277 4.470 -0.028 0.000 0.225 131 S C 1.769 176.450 174.600 0.135 0.000 1.030 131 S CA 1.189 59.414 58.200 0.042 0.000 0.999 131 S CB -0.474 62.779 63.200 0.088 0.000 0.844 131 S HN 0.455 nan 8.310 nan 0.000 0.459 132 F N 1.668 121.660 119.950 0.070 0.000 2.134 132 F HA -0.087 4.423 4.527 -0.028 0.000 0.299 132 F C 2.501 178.284 175.800 -0.029 0.000 1.097 132 F CA 1.338 59.387 58.000 0.083 0.000 1.264 132 F CB -0.862 38.236 39.000 0.164 0.000 1.001 132 F HN 0.314 nan 8.300 nan 0.000 0.479 133 C N 0.314 119.609 119.300 -0.008 0.000 2.429 133 C HA -0.192 4.251 4.460 -0.028 0.000 0.277 133 C C 2.817 177.742 174.990 -0.108 0.000 1.262 133 C CA 1.282 60.245 59.018 -0.091 0.000 1.733 133 C CB -1.131 26.629 27.740 0.033 0.000 2.010 133 C HN 0.562 nan 8.230 nan 0.000 0.483 134 Q N 1.107 120.873 119.800 -0.057 0.000 2.030 134 Q HA -0.179 4.144 4.340 -0.028 0.000 0.204 134 Q C 2.484 178.456 176.000 -0.047 0.000 0.986 134 Q CA 1.660 57.443 55.803 -0.035 0.000 0.843 134 Q CB -0.404 28.329 28.738 -0.010 0.000 0.904 134 Q HN 0.589 nan 8.270 nan 0.000 0.420 135 R N -0.356 120.115 120.500 -0.048 0.000 2.083 135 R HA -0.104 4.219 4.340 -0.028 0.000 0.237 135 R C 2.411 178.680 176.300 -0.053 0.000 1.137 135 R CA 1.501 57.605 56.100 0.008 0.000 0.951 135 R CB -0.634 29.753 30.300 0.146 0.000 0.851 135 R HN 0.210 nan 8.270 nan 0.000 0.434 136 V N 0.681 120.415 119.914 -0.300 0.000 2.283 136 V HA -0.172 3.932 4.120 -0.028 0.000 0.243 136 V C 2.389 178.379 176.094 -0.173 0.000 1.039 136 V CA 1.550 63.639 62.300 -0.351 0.000 1.016 136 V CB -0.441 30.946 31.823 -0.727 0.000 0.650 136 V HN 0.282 nan 8.190 nan 0.000 0.449 137 R N 0.993 121.406 120.500 -0.146 0.000 2.115 137 R HA -0.116 4.208 4.340 -0.028 0.000 0.230 137 R C 2.496 178.773 176.300 -0.038 0.000 1.111 137 R CA 1.564 57.619 56.100 -0.075 0.000 0.976 137 R CB -0.466 29.803 30.300 -0.051 0.000 0.870 137 R HN 0.684 nan 8.270 nan 0.000 0.445 138 S N -0.902 114.780 115.700 -0.030 0.000 2.481 138 S HA 0.026 4.480 4.470 -0.028 0.000 0.231 138 S C 1.583 176.184 174.600 0.002 0.000 0.996 138 S CA 0.734 58.929 58.200 -0.008 0.000 0.942 138 S CB 0.291 63.491 63.200 -0.001 0.000 0.768 138 S HN 0.520 nan 8.310 nan 0.000 0.520 139 G N 0.996 109.799 108.800 0.004 0.000 2.175 139 G HA2 -0.245 3.698 3.960 -0.028 0.000 0.244 139 G HA3 -0.245 3.698 3.960 -0.028 0.000 0.244 139 G C 0.428 175.354 174.900 0.043 0.000 0.982 139 G CA 0.378 45.492 45.100 0.023 0.000 0.641 139 G HN 0.495 nan 8.290 nan 0.000 0.527 140 D N -0.869 119.558 120.400 0.046 0.000 2.144 140 D HA -0.020 4.604 4.640 -0.028 0.000 0.200 140 D C 1.179 177.523 176.300 0.074 0.000 0.978 140 D CA 0.490 54.518 54.000 0.046 0.000 0.833 140 D CB -0.078 40.745 40.800 0.037 0.000 0.961 140 D HN 0.515 nan 8.370 nan 0.000 0.470 141 W N 3.035 124.283 121.300 -0.087 0.000 2.529 141 W HA 0.097 4.740 4.660 -0.027 0.000 0.319 141 W C -0.231 176.241 176.519 -0.077 0.000 1.362 141 W CA -0.079 57.211 57.345 -0.092 0.000 1.348 141 W CB 0.224 29.581 29.460 -0.171 0.000 1.403 141 W HN -0.262 nan 8.180 nan 0.000 0.519 142 K N 4.660 125.031 120.400 -0.048 0.000 2.123 142 K HA 0.477 4.780 4.320 -0.028 0.000 0.259 142 K C 0.579 177.195 176.600 0.028 0.000 0.960 142 K CA -0.564 55.735 56.287 0.020 0.000 0.872 142 K CB 1.396 33.879 32.500 -0.029 0.000 1.079 142 K HN 0.587 nan 8.250 nan 0.000 0.440 143 G N 0.530 109.398 108.800 0.115 0.000 2.611 143 G HA2 0.031 3.974 3.960 -0.028 0.000 0.273 143 G HA3 0.031 3.974 3.960 -0.028 0.000 0.273 143 G C 0.713 175.811 174.900 0.330 0.000 1.305 143 G CA -0.196 45.031 45.100 0.212 0.000 1.010 143 G HN 0.741 nan 8.290 nan 0.000 0.509 144 Y N -2.009 118.659 120.300 0.615 0.000 2.483 144 Y HA -0.012 4.521 4.550 -0.028 0.000 0.291 144 Y C 2.231 178.236 175.900 0.176 0.000 1.143 144 Y CA 1.427 59.742 58.100 0.360 0.000 1.289 144 Y CB -0.399 38.300 38.460 0.399 0.000 0.983 144 Y HN 0.341 nan 8.280 nan 0.000 0.556 145 T N -3.600 110.720 114.554 -0.389 0.000 3.105 145 T HA 0.487 4.820 4.350 -0.028 0.000 0.253 145 T C 1.416 176.045 174.700 -0.119 0.000 1.047 145 T CA 0.124 62.035 62.100 -0.314 0.000 0.944 145 T CB -0.070 68.522 68.868 -0.461 0.000 1.016 145 T HN 0.858 nan 8.240 nan 0.000 0.544 146 G N 1.308 110.080 108.800 -0.046 0.000 2.132 146 G HA2 -0.210 3.734 3.960 -0.028 0.000 0.234 146 G HA3 -0.210 3.734 3.960 -0.028 0.000 0.234 146 G C -0.163 174.733 174.900 -0.006 0.000 0.989 146 G CA -0.124 44.966 45.100 -0.018 0.000 0.676 146 G HN 0.653 nan 8.290 nan 0.000 0.522 147 K N 0.659 121.063 120.400 0.006 0.000 2.098 147 K HA 0.617 4.920 4.320 -0.028 0.000 0.258 147 K C 0.512 177.148 176.600 0.059 0.000 0.973 147 K CA -0.482 55.819 56.287 0.024 0.000 0.898 147 K CB 1.253 33.763 32.500 0.017 0.000 1.057 147 K HN 0.123 nan 8.250 nan 0.000 0.447 148 S N 1.650 117.381 115.700 0.051 0.000 2.579 148 S HA 0.133 4.586 4.470 -0.028 0.000 0.275 148 S C 0.415 175.057 174.600 0.069 0.000 1.345 148 S CA -0.557 57.680 58.200 0.061 0.000 1.031 148 S CB 0.278 63.501 63.200 0.039 0.000 0.892 148 S HN 0.300 nan 8.310 nan 0.000 0.529 149 I N 3.108 123.714 120.570 0.060 0.000 2.496 149 I HA 0.096 4.250 4.170 -0.028 0.000 0.285 149 I C 1.674 177.799 176.117 0.013 0.000 1.080 149 I CA 0.294 61.612 61.300 0.030 0.000 1.404 149 I CB 0.473 38.442 38.000 -0.052 0.000 1.403 149 I HN 0.876 nan 8.210 nan 0.000 0.539 150 T N 0.459 115.033 114.554 0.033 0.000 2.971 150 T HA 0.247 4.580 4.350 -0.028 0.000 0.252 150 T C 0.369 175.107 174.700 0.063 0.000 1.022 150 T CA -0.107 62.021 62.100 0.047 0.000 0.980 150 T CB 0.561 69.471 68.868 0.069 0.000 1.044 150 T HN 0.499 nan 8.240 nan 0.000 0.501 151 D N 0.762 121.184 120.400 0.037 0.000 2.896 151 D HA 0.510 5.133 4.640 -0.028 0.000 0.241 151 D C -1.215 175.039 176.300 -0.077 0.000 1.188 151 D CA -0.448 53.591 54.000 0.065 0.000 0.879 151 D CB 2.719 43.563 40.800 0.073 0.000 1.553 151 D HN 0.241 nan 8.370 nan 0.000 0.515 152 I N 2.216 122.750 120.570 -0.060 0.000 2.433 152 I HA 0.358 4.512 4.170 -0.028 0.000 0.292 152 I C -0.640 175.337 176.117 -0.234 0.000 1.001 152 I CA -0.791 60.387 61.300 -0.203 0.000 1.119 152 I CB 1.720 39.608 38.000 -0.188 0.000 1.289 152 I HN 0.165 nan 8.210 nan 0.000 0.438 153 I N 5.470 125.805 120.570 -0.391 0.000 2.411 153 I HA 0.253 4.406 4.170 -0.028 0.000 0.284 153 I C -0.200 175.754 176.117 -0.272 0.000 1.012 153 I CA -0.314 60.775 61.300 -0.351 0.000 1.119 153 I CB 1.292 39.009 38.000 -0.471 0.000 1.261 153 I HN 0.421 nan 8.210 nan 0.000 0.448 154 N N 6.514 124.981 118.700 -0.388 0.000 2.458 154 N HA 0.503 5.226 4.740 -0.028 0.000 0.270 154 N C -1.024 174.424 175.510 -0.103 0.000 1.102 154 N CA -0.085 52.811 53.050 -0.256 0.000 0.967 154 N CB 0.693 38.969 38.487 -0.352 0.000 1.078 154 N HN 0.473 nan 8.380 nan 0.000 0.471 155 I N 2.815 123.365 120.570 -0.033 0.000 2.355 155 I HA 0.625 4.779 4.170 -0.028 0.000 0.288 155 I C 0.650 176.746 176.117 -0.036 0.000 0.999 155 I CA -0.528 60.756 61.300 -0.026 0.000 1.163 155 I CB 1.454 39.443 38.000 -0.018 0.000 1.316 155 I HN 0.614 nan 8.210 nan 0.000 0.454 156 G N 5.954 114.744 108.800 -0.017 0.000 2.368 156 G HA2 0.575 4.518 3.960 -0.028 0.000 0.293 156 G HA3 0.575 4.518 3.960 -0.028 0.000 0.293 156 G C -2.113 172.788 174.900 0.002 0.000 1.467 156 G CA -0.474 44.614 45.100 -0.020 0.000 0.804 156 G HN 0.495 nan 8.290 nan 0.000 0.535 157 I N -0.349 120.214 120.570 -0.011 0.000 2.969 157 I HA 0.658 4.811 4.170 -0.028 0.000 0.307 157 I C 1.100 177.202 176.117 -0.025 0.000 1.149 157 I CA 0.769 62.065 61.300 -0.008 0.000 1.008 157 I CB 2.030 40.024 38.000 -0.010 0.000 1.232 157 I HN 1.923 nan 8.210 nan 0.000 0.435 158 G N 3.562 112.338 108.800 -0.040 0.000 2.629 158 G HA2 -0.348 3.596 3.960 -0.028 0.000 0.313 158 G HA3 -0.348 3.596 3.960 -0.028 0.000 0.313 158 G C 0.926 175.773 174.900 -0.089 0.000 1.217 158 G CA 0.507 45.563 45.100 -0.073 0.000 0.994 158 G HN 1.307 nan 8.290 nan 0.000 0.549 159 G N -0.613 108.136 108.800 -0.085 0.000 2.470 159 G HA2 0.134 4.078 3.960 -0.028 0.000 0.220 159 G HA3 0.134 4.078 3.960 -0.028 0.000 0.220 159 G C 1.714 176.579 174.900 -0.058 0.000 1.121 159 G CA 1.905 46.954 45.100 -0.085 0.000 0.766 159 G HN 1.182 nan 8.290 nan 0.000 0.553 160 S N -0.592 115.089 115.700 -0.032 0.000 2.634 160 S HA 0.175 4.629 4.470 -0.028 0.000 0.221 160 S C 1.086 175.682 174.600 -0.006 0.000 0.952 160 S CA 0.624 58.811 58.200 -0.022 0.000 0.930 160 S CB 0.274 63.482 63.200 0.012 0.000 0.780 160 S HN 0.642 nan 8.310 nan 0.000 0.498 161 D N -0.034 120.354 120.400 -0.021 0.000 2.954 161 D HA 0.112 4.736 4.640 -0.028 0.000 0.266 161 D C 1.516 177.748 176.300 -0.114 0.000 1.277 161 D CA -0.145 53.856 54.000 0.001 0.000 1.130 161 D CB -0.519 40.293 40.800 0.020 0.000 1.440 161 D HN 0.073 nan 8.370 nan 0.000 0.427 162 L N 1.076 122.232 121.223 -0.112 0.000 2.093 162 L HA 0.275 4.598 4.340 -0.028 0.000 0.208 162 L C 2.136 178.937 176.870 -0.114 0.000 1.085 162 L CA 2.333 57.098 54.840 -0.125 0.000 0.755 162 L CB -1.092 40.910 42.059 -0.096 0.000 0.904 162 L HN 0.297 nan 8.230 nan 0.000 0.435 163 G N -0.106 108.664 108.800 -0.050 0.000 2.511 163 G HA2 -0.218 3.726 3.960 -0.028 0.000 0.216 163 G HA3 -0.218 3.726 3.960 -0.028 0.000 0.216 163 G C -0.628 174.049 174.900 -0.372 0.000 1.218 163 G CA 0.914 45.861 45.100 -0.254 0.000 0.788 163 G HN 0.345 nan 8.290 nan 0.000 0.560 164 P HA -0.085 nan 4.420 nan 0.000 0.216 164 P C 2.051 179.056 177.300 -0.492 0.000 1.150 164 P CA 0.656 63.638 63.100 -0.197 0.000 0.837 164 P CB -0.128 31.622 31.700 0.082 0.000 0.786 165 L N -1.179 119.457 121.223 -0.978 0.000 1.994 165 L HA -0.130 4.193 4.340 -0.028 0.000 0.208 165 L C 2.300 178.804 176.870 -0.609 0.000 1.071 165 L CA 2.054 56.096 54.840 -1.330 0.000 0.745 165 L CB -1.352 40.040 42.059 -1.110 0.000 0.892 165 L HN -0.095 nan 8.230 nan 0.000 0.431 166 M N -1.214 118.114 119.600 -0.453 0.000 2.117 166 M HA -0.151 4.312 4.480 -0.028 0.000 0.262 166 M C 2.116 178.261 176.300 -0.258 0.000 1.065 166 M CA 2.068 57.166 55.300 -0.335 0.000 1.114 166 M CB -0.425 31.959 32.600 -0.361 0.000 1.361 166 M HN 0.218 nan 8.290 nan 0.000 0.408 167 V N 0.696 120.431 119.914 -0.299 0.000 2.379 167 V HA -0.223 3.880 4.120 -0.028 0.000 0.245 167 V C 2.605 178.646 176.094 -0.089 0.000 1.044 167 V CA 2.174 64.352 62.300 -0.202 0.000 1.036 167 V CB -1.431 30.241 31.823 -0.251 0.000 0.664 167 V HN 0.669 nan 8.190 nan 0.000 0.453 168 T N -2.182 112.328 114.554 -0.073 0.000 2.833 168 T HA -0.193 4.140 4.350 -0.028 0.000 0.269 168 T C 1.719 176.454 174.700 0.057 0.000 1.054 168 T CA 1.313 63.446 62.100 0.054 0.000 1.135 168 T CB -0.282 68.621 68.868 0.059 0.000 0.869 168 T HN 0.394 nan 8.240 nan 0.000 0.466 169 E N 1.798 121.994 120.200 -0.007 0.000 2.072 169 E HA 0.035 4.369 4.350 -0.028 0.000 0.191 169 E C 2.632 179.317 176.600 0.142 0.000 0.985 169 E CA 1.368 57.827 56.400 0.099 0.000 0.801 169 E CB -0.711 29.025 29.700 0.060 0.000 0.750 169 E HN 0.693 nan 8.360 nan 0.000 0.452 170 A N 0.649 123.508 122.820 0.064 0.000 1.969 170 A HA -0.049 4.254 4.320 -0.028 0.000 0.218 170 A C 1.993 179.543 177.584 -0.058 0.000 1.169 170 A CA 0.778 52.861 52.037 0.076 0.000 0.635 170 A CB -0.232 18.801 19.000 0.055 0.000 0.810 170 A HN 0.169 nan 8.150 nan 0.000 0.445 171 L N -1.095 120.099 121.223 -0.048 0.000 2.872 171 L HA 0.144 4.468 4.340 -0.028 0.000 0.245 171 L C 1.685 178.533 176.870 -0.037 0.000 1.211 171 L CA -0.186 54.656 54.840 0.004 0.000 1.013 171 L CB 0.138 42.199 42.059 0.004 0.000 1.326 171 L HN 0.173 nan 8.230 nan 0.000 0.525 172 K N 1.994 122.274 120.400 -0.201 0.000 2.089 172 K HA -0.159 4.145 4.320 -0.028 0.000 0.210 172 K C -0.755 175.702 176.600 -0.238 0.000 1.048 172 K CA 1.898 58.100 56.287 -0.142 0.000 0.926 172 K CB -0.982 31.492 32.500 -0.044 0.000 0.714 172 K HN 0.134 nan 8.250 nan 0.000 0.448 173 P HA -0.108 nan 4.420 nan 0.000 0.228 173 P C 0.050 177.003 177.300 -0.578 0.000 1.151 173 P CA 1.115 63.920 63.100 -0.492 0.000 0.770 173 P CB -0.016 31.253 31.700 -0.717 0.000 0.786 174 Y N -1.199 118.947 120.300 -0.257 0.000 2.493 174 Y HA 0.122 4.655 4.550 -0.028 0.000 0.275 174 Y C 1.763 177.564 175.900 -0.165 0.000 1.183 174 Y CA 0.112 58.048 58.100 -0.272 0.000 1.258 174 Y CB -0.307 37.819 38.460 -0.558 0.000 1.108 174 Y HN 0.022 nan 8.280 nan 0.000 0.521 175 S N -1.086 114.523 115.700 -0.150 0.000 2.572 175 S HA 0.110 4.563 4.470 -0.028 0.000 0.228 175 S C 0.388 174.869 174.600 -0.198 0.000 0.963 175 S CA -0.672 57.338 58.200 -0.318 0.000 0.939 175 S CB -0.159 62.552 63.200 -0.814 0.000 0.804 175 S HN 0.202 nan 8.310 nan 0.000 0.480 176 K N 1.368 121.713 120.400 -0.093 0.000 2.451 176 K HA 0.372 4.675 4.320 -0.028 0.000 0.280 176 K C 1.289 177.871 176.600 -0.030 0.000 1.020 176 K CA 1.200 57.456 56.287 -0.052 0.000 1.008 176 K CB -0.297 32.185 32.500 -0.030 0.000 0.917 176 K HN 0.426 nan 8.250 nan 0.000 0.478 177 G N 2.230 111.013 108.800 -0.028 0.000 2.176 177 G HA2 -0.223 3.720 3.960 -0.028 0.000 0.253 177 G HA3 -0.223 3.720 3.960 -0.028 0.000 0.253 177 G C 0.288 175.174 174.900 -0.023 0.000 0.979 177 G CA -0.077 45.013 45.100 -0.016 0.000 0.641 177 G HN 0.935 nan 8.290 nan 0.000 0.530 178 G N 0.277 109.048 108.800 -0.049 0.000 2.434 178 G HA2 0.754 4.697 3.960 -0.028 0.000 0.330 178 G HA3 0.754 4.697 3.960 -0.028 0.000 0.330 178 G C -1.794 173.109 174.900 0.006 0.000 1.155 178 G CA -0.747 44.328 45.100 -0.042 0.000 0.917 178 G HN 0.238 nan 8.290 nan 0.000 0.493 179 P HA 0.186 nan 4.420 nan 0.000 0.272 179 P C -0.079 177.309 177.300 0.146 0.000 1.223 179 P CA -0.376 62.760 63.100 0.061 0.000 0.784 179 P CB 1.084 32.788 31.700 0.008 0.000 0.923 180 R N 0.200 120.764 120.500 0.106 0.000 2.679 180 R HA 0.293 4.616 4.340 -0.028 0.000 0.268 180 R C -0.047 176.215 176.300 -0.062 0.000 1.044 180 R CA -0.138 55.987 56.100 0.041 0.000 1.105 180 R CB 0.224 30.551 30.300 0.044 0.000 0.989 180 R HN 0.291 nan 8.270 nan 0.000 0.447 181 V N 4.002 123.713 119.914 -0.339 0.000 2.604 181 V HA 0.501 4.604 4.120 -0.028 0.000 0.305 181 V C -1.547 174.229 176.094 -0.530 0.000 1.043 181 V CA -0.638 61.411 62.300 -0.417 0.000 0.888 181 V CB 1.236 32.716 31.823 -0.571 0.000 0.995 181 V HN 0.670 nan 8.190 nan 0.000 0.429 182 W N 4.950 125.956 121.300 -0.490 0.000 2.844 182 W HA 0.729 5.373 4.660 -0.027 0.000 0.340 182 W C -1.136 174.999 176.519 -0.641 0.000 1.093 182 W CA -0.723 56.410 57.345 -0.353 0.000 1.212 182 W CB 1.729 31.033 29.460 -0.259 0.000 1.422 182 W HN 0.384 nan 8.180 nan 0.000 0.515 183 F N 1.999 121.998 119.950 0.082 0.000 2.499 183 F HA 0.577 5.087 4.527 -0.027 0.000 0.333 183 F C -0.282 175.421 175.800 -0.161 0.000 1.138 183 F CA -1.176 56.810 58.000 -0.023 0.000 0.945 183 F CB 1.253 40.239 39.000 -0.023 0.000 1.181 183 F HN -0.171 nan 8.300 nan 0.000 0.435 184 V N 2.934 122.772 119.914 -0.127 0.000 2.417 184 V HA 0.476 4.579 4.120 -0.028 0.000 0.291 184 V C 0.085 176.079 176.094 -0.165 0.000 1.024 184 V CA -0.019 62.020 62.300 -0.436 0.000 0.861 184 V CB 1.468 33.122 31.823 -0.283 0.000 0.985 184 V HN 0.948 nan 8.190 nan 0.000 0.436 185 S N 2.801 118.466 115.700 -0.058 0.000 3.552 185 S HA 0.148 4.602 4.470 -0.028 0.000 0.251 185 S C 0.647 175.347 174.600 0.166 0.000 1.119 185 S CA -0.210 58.060 58.200 0.117 0.000 0.830 185 S CB -0.165 63.133 63.200 0.163 0.000 0.946 185 S HN 0.537 nan 8.310 nan 0.000 0.470 186 N N 1.706 120.620 118.700 0.357 0.000 2.454 186 N HA 0.144 4.868 4.740 -0.028 0.000 0.254 186 N C 0.734 176.317 175.510 0.121 0.000 1.228 186 N CA -0.025 53.133 53.050 0.179 0.000 0.900 186 N CB 0.834 39.383 38.487 0.104 0.000 1.089 186 N HN 0.344 nan 8.380 nan 0.000 0.449 187 I N 1.947 122.550 120.570 0.056 0.000 2.493 187 I HA -0.121 4.033 4.170 -0.028 0.000 0.254 187 I C 0.345 176.485 176.117 0.039 0.000 1.160 187 I CA 0.617 61.938 61.300 0.034 0.000 1.445 187 I CB -0.584 37.424 38.000 0.014 0.000 1.086 187 I HN 0.565 nan 8.210 nan 0.000 0.433 188 D N 0.615 121.039 120.400 0.040 0.000 2.662 188 D HA -0.063 4.560 4.640 -0.028 0.000 0.237 188 D C 1.572 177.904 176.300 0.053 0.000 1.154 188 D CA 0.916 54.936 54.000 0.033 0.000 0.861 188 D CB 0.764 41.573 40.800 0.014 0.000 1.146 188 D HN 0.353 nan 8.370 nan 0.000 0.518 189 G N 3.228 112.050 108.800 0.036 0.000 2.479 189 G HA2 -0.271 3.672 3.960 -0.028 0.000 0.220 189 G HA3 -0.271 3.672 3.960 -0.028 0.000 0.220 189 G C 1.498 176.424 174.900 0.043 0.000 1.115 189 G CA 1.042 46.162 45.100 0.034 0.000 0.757 189 G HN 0.586 nan 8.290 nan 0.000 0.560 190 T N -0.469 114.113 114.554 0.048 0.000 2.699 190 T HA -0.177 4.156 4.350 -0.028 0.000 0.268 190 T C 1.874 176.640 174.700 0.109 0.000 1.036 190 T CA 1.524 63.657 62.100 0.054 0.000 1.147 190 T CB -0.355 68.532 68.868 0.031 0.000 0.862 190 T HN 0.607 nan 8.240 nan 0.000 0.446 191 H N -0.350 118.724 119.070 0.006 0.000 2.270 191 H HA 0.016 4.555 4.556 -0.027 0.000 0.299 191 H C 2.444 177.768 175.328 -0.006 0.000 1.077 191 H CA 1.357 57.415 56.048 0.016 0.000 1.294 191 H CB -0.126 29.651 29.762 0.024 0.000 1.371 191 H HN 0.249 nan 8.280 nan 0.000 0.491 192 I N 0.384 120.982 120.570 0.045 0.000 2.315 192 I HA -0.212 3.941 4.170 -0.028 0.000 0.248 192 I C 2.504 178.552 176.117 -0.115 0.000 1.117 192 I CA 1.102 62.352 61.300 -0.083 0.000 1.404 192 I CB -0.187 37.760 38.000 -0.089 0.000 1.071 192 I HN 0.348 nan 8.210 nan 0.000 0.419 193 A N 1.643 124.432 122.820 -0.052 0.000 1.877 193 A HA -0.273 4.030 4.320 -0.028 0.000 0.216 193 A C 2.317 179.862 177.584 -0.065 0.000 1.186 193 A CA 2.165 54.165 52.037 -0.062 0.000 0.620 193 A CB -0.707 18.286 19.000 -0.011 0.000 0.822 193 A HN 0.608 nan 8.150 nan 0.000 0.443 194 K N -1.236 119.158 120.400 -0.010 0.000 2.217 194 K HA -0.054 4.249 4.320 -0.028 0.000 0.202 194 K C 1.671 178.246 176.600 -0.041 0.000 1.051 194 K CA 1.704 57.998 56.287 0.011 0.000 0.952 194 K CB -0.641 31.904 32.500 0.075 0.000 0.736 194 K HN 0.286 nan 8.250 nan 0.000 0.453 195 T N 2.345 116.840 114.554 -0.098 0.000 2.701 195 T HA -0.005 4.328 4.350 -0.028 0.000 0.263 195 T C 1.857 176.246 174.700 -0.518 0.000 1.040 195 T CA 1.209 63.136 62.100 -0.289 0.000 1.147 195 T CB -0.195 68.530 68.868 -0.239 0.000 0.865 195 T HN 0.126 nan 8.240 nan 0.000 0.426 196 L N 0.955 121.885 121.223 -0.488 0.000 2.191 196 L HA -0.028 4.296 4.340 -0.028 0.000 0.212 196 L C 2.974 179.635 176.870 -0.348 0.000 1.103 196 L CA 0.827 55.240 54.840 -0.711 0.000 0.769 196 L CB -0.681 40.717 42.059 -1.102 0.000 0.908 196 L HN 0.244 nan 8.230 nan 0.000 0.438 197 A N -0.359 122.347 122.820 -0.191 0.000 2.019 197 A HA -0.140 4.163 4.320 -0.028 0.000 0.219 197 A C 2.193 179.764 177.584 -0.021 0.000 1.164 197 A CA 1.864 53.879 52.037 -0.037 0.000 0.644 197 A CB -0.329 18.665 19.000 -0.011 0.000 0.805 197 A HN 0.443 nan 8.150 nan 0.000 0.449 198 S N -0.988 114.635 115.700 -0.128 0.000 2.572 198 S HA 0.507 4.961 4.470 -0.028 0.000 0.228 198 S C 0.092 174.620 174.600 -0.121 0.000 0.963 198 S CA -0.277 57.871 58.200 -0.086 0.000 0.939 198 S CB -0.174 62.999 63.200 -0.045 0.000 0.804 198 S HN 0.367 nan 8.310 nan 0.000 0.480 199 L N 0.649 121.811 121.223 -0.102 0.000 2.341 199 L HA 0.610 4.933 4.340 -0.028 0.000 0.267 199 L C -0.093 176.943 176.870 0.276 0.000 1.009 199 L CA -0.637 54.193 54.840 -0.017 0.000 0.819 199 L CB 2.018 43.945 42.059 -0.220 0.000 1.323 199 L HN 0.019 nan 8.230 nan 0.000 0.425 200 S N 0.802 116.651 115.700 0.248 0.000 2.451 200 S HA 0.437 4.890 4.470 -0.028 0.000 0.301 200 S C -1.962 172.831 174.600 0.321 0.000 1.116 200 S CA -1.534 56.814 58.200 0.248 0.000 1.093 200 S CB 1.499 64.783 63.200 0.140 0.000 1.017 200 S HN 0.337 nan 8.310 nan 0.000 0.482 201 P HA -0.061 nan 4.420 nan 0.000 0.221 201 P C 0.660 178.178 177.300 0.363 0.000 1.145 201 P CA 1.035 64.214 63.100 0.131 0.000 0.795 201 P CB 0.124 31.616 31.700 -0.346 0.000 0.775 202 E N -1.150 119.222 120.200 0.286 0.000 2.208 202 E HA -0.068 4.266 4.350 -0.028 0.000 0.193 202 E C 0.956 177.764 176.600 0.348 0.000 0.988 202 E CA 1.571 58.106 56.400 0.225 0.000 0.828 202 E CB -0.331 29.351 29.700 -0.030 0.000 0.763 202 E HN 0.378 nan 8.360 nan 0.000 0.478 203 T N -2.734 111.994 114.554 0.291 0.000 3.170 203 T HA 0.246 4.579 4.350 -0.028 0.000 0.288 203 T C 0.234 175.034 174.700 0.167 0.000 0.992 203 T CA -0.528 61.702 62.100 0.216 0.000 0.909 203 T CB 0.702 69.646 68.868 0.126 0.000 1.133 203 T HN -0.207 nan 8.240 nan 0.000 0.530 204 S N 1.605 117.436 115.700 0.219 0.000 2.451 204 S HA 0.721 5.174 4.470 -0.028 0.000 0.301 204 S C -0.909 173.649 174.600 -0.071 0.000 1.116 204 S CA -0.739 57.444 58.200 -0.028 0.000 1.093 204 S CB 1.691 64.821 63.200 -0.117 0.000 1.017 204 S HN 0.517 nan 8.310 nan 0.000 0.482 205 L N 3.770 124.807 121.223 -0.311 0.000 2.333 205 L HA 0.656 4.979 4.340 -0.028 0.000 0.280 205 L C -1.694 174.847 176.870 -0.548 0.000 1.004 205 L CA -0.622 54.028 54.840 -0.317 0.000 0.820 205 L CB 0.663 42.575 42.059 -0.246 0.000 1.247 205 L HN 0.533 nan 8.230 nan 0.000 0.416 206 F N 5.412 125.116 119.950 -0.411 0.000 2.408 206 F HA 0.486 4.996 4.527 -0.028 0.000 0.344 206 F C 0.115 175.780 175.800 -0.224 0.000 1.112 206 F CA -0.392 57.364 58.000 -0.408 0.000 1.096 206 F CB 1.290 39.852 39.000 -0.730 0.000 1.129 206 F HN 0.206 nan 8.300 nan 0.000 0.486 207 I N 5.216 125.780 120.570 -0.008 0.000 2.354 207 I HA 0.259 4.413 4.170 -0.028 0.000 0.286 207 I C -0.747 175.393 176.117 0.038 0.000 1.007 207 I CA -0.599 60.692 61.300 -0.014 0.000 1.167 207 I CB 0.956 38.884 38.000 -0.121 0.000 1.320 207 I HN 0.311 nan 8.210 nan 0.000 0.458 208 I N 6.103 126.736 120.570 0.105 0.000 2.291 208 I HA 0.324 4.477 4.170 -0.028 0.000 0.292 208 I C 0.655 176.829 176.117 0.096 0.000 1.064 208 I CA -0.337 60.995 61.300 0.053 0.000 1.269 208 I CB 0.713 38.714 38.000 0.001 0.000 1.418 208 I HN 0.515 nan 8.210 nan 0.000 0.485 209 A N 4.957 127.790 122.820 0.021 0.000 2.280 209 A HA 0.621 4.925 4.320 -0.028 0.000 0.320 209 A C 0.171 177.788 177.584 0.056 0.000 1.366 209 A CA -0.333 51.738 52.037 0.058 0.000 0.938 209 A CB 0.611 19.615 19.000 0.007 0.000 1.157 209 A HN 0.635 nan 8.150 nan 0.000 0.536 210 S N 2.185 117.990 115.700 0.174 0.000 2.599 210 S HA 0.244 4.698 4.470 -0.028 0.000 0.269 210 S C 0.613 175.357 174.600 0.240 0.000 1.135 210 S CA -0.511 57.768 58.200 0.133 0.000 1.027 210 S CB 0.914 64.057 63.200 -0.096 0.000 1.129 210 S HN 0.792 nan 8.310 nan 0.000 0.458 211 K N 2.231 122.768 120.400 0.229 0.000 2.020 211 K HA -0.148 4.155 4.320 -0.028 0.000 0.212 211 K C 1.844 178.396 176.600 -0.080 0.000 1.050 211 K CA 2.679 58.968 56.287 0.002 0.000 0.929 211 K CB -0.424 32.112 32.500 0.060 0.000 0.714 211 K HN 0.781 nan 8.250 nan 0.000 0.443 212 T N -2.686 111.870 114.554 0.005 0.000 3.014 212 T HA -0.050 4.283 4.350 -0.028 0.000 0.263 212 T C 0.990 175.762 174.700 0.121 0.000 1.078 212 T CA 0.625 62.734 62.100 0.016 0.000 1.135 212 T CB -0.348 68.524 68.868 0.007 0.000 0.895 212 T HN 0.376 nan 8.240 nan 0.000 0.480 213 F N 2.156 122.065 119.950 -0.067 0.000 3.084 213 F HA -0.299 4.212 4.527 -0.028 0.000 0.286 213 F C 1.161 176.930 175.800 -0.052 0.000 0.855 213 F CA 1.049 59.006 58.000 -0.070 0.000 1.091 213 F CB -1.595 37.359 39.000 -0.076 0.000 1.177 213 F HN 0.531 nan 8.300 nan 0.000 0.542 214 T N -5.436 109.111 114.554 -0.012 0.000 2.986 214 T HA 0.159 4.492 4.350 -0.028 0.000 0.264 214 T C 0.627 175.294 174.700 -0.055 0.000 0.964 214 T CA 0.569 62.658 62.100 -0.018 0.000 0.895 214 T CB 0.110 68.991 68.868 0.022 0.000 1.163 214 T HN 0.093 nan 8.240 nan 0.000 0.517 215 T N 3.339 117.845 114.554 -0.079 0.000 2.822 215 T HA 0.034 4.367 4.350 -0.028 0.000 0.288 215 T C 1.227 175.878 174.700 -0.082 0.000 0.991 215 T CA 0.170 62.228 62.100 -0.069 0.000 1.176 215 T CB 1.214 70.039 68.868 -0.072 0.000 0.951 215 T HN 0.435 nan 8.240 nan 0.000 0.526 216 Q N 2.682 122.454 119.800 -0.048 0.000 2.061 216 Q HA -0.213 4.110 4.340 -0.028 0.000 0.204 216 Q C 1.796 177.767 176.000 -0.048 0.000 0.984 216 Q CA 1.909 57.688 55.803 -0.040 0.000 0.846 216 Q CB 0.045 28.772 28.738 -0.017 0.000 0.902 216 Q HN 0.755 nan 8.270 nan 0.000 0.421 217 E N -0.446 119.728 120.200 -0.043 0.000 2.058 217 E HA -0.164 4.170 4.350 -0.028 0.000 0.194 217 E C 2.030 178.592 176.600 -0.064 0.000 0.997 217 E CA 2.028 58.405 56.400 -0.037 0.000 0.801 217 E CB -0.192 29.496 29.700 -0.021 0.000 0.746 217 E HN 0.343 nan 8.360 nan 0.000 0.450 218 T N 0.947 115.441 114.554 -0.101 0.000 2.737 218 T HA -0.089 4.244 4.350 -0.028 0.000 0.265 218 T C 1.733 176.298 174.700 -0.225 0.000 1.038 218 T CA 0.841 62.846 62.100 -0.159 0.000 1.144 218 T CB -0.084 68.666 68.868 -0.197 0.000 0.866 218 T HN 0.032 nan 8.240 nan 0.000 0.434 219 I N 1.764 122.190 120.570 -0.241 0.000 2.252 219 I HA -0.101 4.052 4.170 -0.028 0.000 0.245 219 I C 2.614 178.671 176.117 -0.100 0.000 1.102 219 I CA 1.380 62.530 61.300 -0.250 0.000 1.385 219 I CB -1.844 36.037 38.000 -0.199 0.000 1.064 219 I HN 0.259 nan 8.210 nan 0.000 0.414 220 T N 1.461 115.977 114.554 -0.062 0.000 2.708 220 T HA -0.151 4.182 4.350 -0.028 0.000 0.266 220 T C 1.798 176.486 174.700 -0.019 0.000 1.037 220 T CA 1.447 63.535 62.100 -0.021 0.000 1.146 220 T CB -0.266 68.593 68.868 -0.015 0.000 0.865 220 T HN 0.258 nan 8.240 nan 0.000 0.435 221 N N 1.351 120.026 118.700 -0.043 0.000 2.104 221 N HA -0.058 4.665 4.740 -0.028 0.000 0.190 221 N C 2.140 177.626 175.510 -0.041 0.000 1.024 221 N CA 1.443 54.466 53.050 -0.044 0.000 0.853 221 N CB -0.589 37.865 38.487 -0.055 0.000 1.008 221 N HN 0.436 nan 8.380 nan 0.000 0.424 222 A N 1.207 123.989 122.820 -0.063 0.000 1.902 222 A HA -0.154 4.150 4.320 -0.028 0.000 0.217 222 A C 2.106 179.786 177.584 0.160 0.000 1.181 222 A CA 1.489 53.516 52.037 -0.016 0.000 0.623 222 A CB -0.516 18.298 19.000 -0.309 0.000 0.818 222 A HN 0.367 nan 8.150 nan 0.000 0.443 223 E N -1.053 119.246 120.200 0.164 0.000 2.106 223 E HA -0.103 4.230 4.350 -0.028 0.000 0.192 223 E C 2.035 178.673 176.600 0.064 0.000 0.984 223 E CA 1.411 57.903 56.400 0.154 0.000 0.806 223 E CB -0.217 29.556 29.700 0.122 0.000 0.750 223 E HN 0.596 nan 8.360 nan 0.000 0.458 224 T N 0.788 115.367 114.554 0.042 0.000 2.746 224 T HA -0.150 4.183 4.350 -0.028 0.000 0.267 224 T C 1.990 176.724 174.700 0.056 0.000 1.039 224 T CA 1.182 63.304 62.100 0.036 0.000 1.142 224 T CB -0.203 68.669 68.868 0.006 0.000 0.866 224 T HN 0.241 nan 8.240 nan 0.000 0.444 225 A N 1.552 124.366 122.820 -0.011 0.000 1.902 225 A HA -0.139 4.165 4.320 -0.028 0.000 0.217 225 A C 2.211 179.910 177.584 0.192 0.000 1.181 225 A CA 2.063 54.035 52.037 -0.107 0.000 0.623 225 A CB -0.536 18.131 19.000 -0.555 0.000 0.818 225 A HN 0.490 nan 8.150 nan 0.000 0.443 226 K N -0.278 120.201 120.400 0.132 0.000 2.057 226 K HA -0.184 4.120 4.320 -0.028 0.000 0.206 226 K C 2.082 178.753 176.600 0.118 0.000 1.050 226 K CA 1.586 57.876 56.287 0.005 0.000 0.935 226 K CB -0.169 32.114 32.500 -0.362 0.000 0.715 226 K HN 0.629 nan 8.250 nan 0.000 0.439 227 E N -0.405 119.849 120.200 0.091 0.000 2.051 227 E HA -0.237 4.097 4.350 -0.028 0.000 0.192 227 E C 1.776 178.458 176.600 0.136 0.000 0.991 227 E CA 1.437 57.882 56.400 0.075 0.000 0.799 227 E CB -0.276 29.459 29.700 0.059 0.000 0.748 227 E HN 0.520 nan 8.360 nan 0.000 0.449 228 W N 0.505 121.818 121.300 0.022 0.000 2.338 228 W HA -0.260 4.383 4.660 -0.027 0.000 0.304 228 W C 1.942 178.500 176.519 0.064 0.000 1.212 228 W CA 1.948 59.316 57.345 0.038 0.000 1.264 228 W CB -0.620 28.873 29.460 0.055 0.000 1.142 228 W HN 0.193 nan 8.180 nan 0.000 0.512 229 F N 0.782 120.805 119.950 0.122 0.000 2.102 229 F HA -0.170 4.341 4.527 -0.028 0.000 0.298 229 F C 2.041 177.687 175.800 -0.257 0.000 1.105 229 F CA 2.171 60.105 58.000 -0.109 0.000 1.239 229 F CB -0.816 38.349 39.000 0.275 0.000 0.991 229 F HN -0.160 nan 8.300 nan 0.000 0.474 230 L N -0.020 121.051 121.223 -0.253 0.000 2.275 230 L HA -0.152 4.171 4.340 -0.028 0.000 0.215 230 L C 2.291 178.938 176.870 -0.372 0.000 1.119 230 L CA 1.124 55.741 54.840 -0.372 0.000 0.790 230 L CB -0.657 41.318 42.059 -0.140 0.000 0.919 230 L HN 0.206 nan 8.230 nan 0.000 0.443 231 E N 0.054 120.071 120.200 -0.304 0.000 2.118 231 E HA -0.237 4.097 4.350 -0.028 0.000 0.195 231 E C 2.214 178.616 176.600 -0.329 0.000 0.992 231 E CA 1.369 57.613 56.400 -0.260 0.000 0.804 231 E CB -0.035 29.544 29.700 -0.203 0.000 0.741 231 E HN 0.529 nan 8.360 nan 0.000 0.458 232 A N 0.524 123.051 122.820 -0.489 0.000 1.911 232 A HA 0.176 4.480 4.320 -0.028 0.000 0.212 232 A C 2.212 179.492 177.584 -0.507 0.000 1.189 232 A CA 1.053 52.824 52.037 -0.443 0.000 0.639 232 A CB -0.239 18.475 19.000 -0.476 0.000 0.839 232 A HN 0.273 nan 8.150 nan 0.000 0.449 233 A N -0.788 121.454 122.820 -0.965 0.000 1.970 233 A HA 0.117 4.420 4.320 -0.028 0.000 0.216 233 A C 1.200 178.454 177.584 -0.549 0.000 1.170 233 A CA 1.159 52.479 52.037 -1.194 0.000 0.645 233 A CB -0.318 17.492 19.000 -1.983 0.000 0.816 233 A HN 0.430 nan 8.150 nan 0.000 0.447 234 K N -0.448 119.696 120.400 -0.425 0.000 3.016 234 K HA -0.212 4.091 4.320 -0.028 0.000 0.262 234 K C -0.829 175.671 176.600 -0.167 0.000 1.043 234 K CA 1.146 57.293 56.287 -0.233 0.000 0.761 234 K CB -1.575 30.828 32.500 -0.162 0.000 1.230 234 K HN 0.621 nan 8.250 nan 0.000 0.485 235 D N -1.088 119.202 120.400 -0.183 0.000 2.470 235 D HA 0.235 4.859 4.640 -0.028 0.000 0.233 235 D C -2.159 174.119 176.300 -0.037 0.000 1.372 235 D CA -1.875 52.074 54.000 -0.086 0.000 0.994 235 D CB 1.675 42.446 40.800 -0.049 0.000 1.377 235 D HN -0.281 nan 8.370 nan 0.000 0.586 236 P HA -0.114 nan 4.420 nan 0.000 0.219 236 P C 1.269 178.594 177.300 0.041 0.000 1.146 236 P CA 1.000 64.096 63.100 -0.007 0.000 0.808 236 P CB 0.241 31.919 31.700 -0.036 0.000 0.779 237 S N -0.895 114.835 115.700 0.050 0.000 2.481 237 S HA 0.018 4.471 4.470 -0.028 0.000 0.231 237 S C 1.924 176.612 174.600 0.146 0.000 0.996 237 S CA 0.772 59.017 58.200 0.075 0.000 0.942 237 S CB -1.036 62.196 63.200 0.053 0.000 0.768 237 S HN 0.107 nan 8.310 nan 0.000 0.520 238 A N 1.163 124.108 122.820 0.208 0.000 2.119 238 A HA 0.268 4.571 4.320 -0.028 0.000 0.216 238 A C 2.167 180.055 177.584 0.508 0.000 1.152 238 A CA 0.823 53.087 52.037 0.377 0.000 0.708 238 A CB -0.744 18.472 19.000 0.361 0.000 0.805 238 A HN 0.428 nan 8.150 nan 0.000 0.460 239 V N 0.051 120.198 119.914 0.388 0.000 2.392 239 V HA -0.313 3.790 4.120 -0.028 0.000 0.249 239 V C 2.988 179.284 176.094 0.337 0.000 1.059 239 V CA 1.918 64.383 62.300 0.275 0.000 1.051 239 V CB -1.105 30.742 31.823 0.040 0.000 0.658 239 V HN 0.604 nan 8.190 nan 0.000 0.455 240 A N -0.573 122.408 122.820 0.269 0.000 2.070 240 A HA -0.210 4.093 4.320 -0.028 0.000 0.220 240 A C 2.202 179.999 177.584 0.355 0.000 1.159 240 A CA 1.637 53.838 52.037 0.274 0.000 0.656 240 A CB -0.367 18.734 19.000 0.168 0.000 0.800 240 A HN 0.600 nan 8.150 nan 0.000 0.453 241 K N -1.602 119.004 120.400 0.343 0.000 2.400 241 K HA 0.065 4.369 4.320 -0.028 0.000 0.194 241 K C 0.666 177.431 176.600 0.276 0.000 1.033 241 K CA 0.693 57.158 56.287 0.296 0.000 1.021 241 K CB 0.084 32.685 32.500 0.168 0.000 0.808 241 K HN 0.620 nan 8.250 nan 0.000 0.505 242 H N -1.645 117.629 119.070 0.340 0.000 3.233 242 H HA 0.196 4.735 4.556 -0.028 0.000 0.263 242 H C -0.690 174.579 175.328 -0.099 0.000 1.168 242 H CA -0.024 56.066 56.048 0.070 0.000 1.159 242 H CB 0.728 30.285 29.762 -0.342 0.000 1.593 242 H HN -0.053 nan 8.280 nan 0.000 0.580 243 F N 1.719 121.827 119.950 0.264 0.000 2.539 243 F HA 0.376 4.886 4.527 -0.028 0.000 0.318 243 F C 0.112 176.058 175.800 0.242 0.000 1.135 243 F CA -1.175 56.986 58.000 0.268 0.000 0.915 243 F CB 2.126 41.295 39.000 0.281 0.000 1.176 243 F HN -0.229 nan 8.300 nan 0.000 0.440 244 V N 0.187 120.286 119.914 0.308 0.000 3.126 244 V HA 1.029 5.132 4.120 -0.028 0.000 0.314 244 V C -1.054 175.165 176.094 0.208 0.000 1.138 244 V CA -1.095 61.330 62.300 0.209 0.000 1.034 244 V CB 1.618 33.461 31.823 0.033 0.000 1.075 244 V HN 0.952 nan 8.190 nan 0.000 0.442 245 A N 2.563 125.494 122.820 0.184 0.000 2.393 245 A HA 0.894 5.197 4.320 -0.028 0.000 0.306 245 A C -0.975 176.724 177.584 0.192 0.000 1.050 245 A CA -0.766 51.385 52.037 0.190 0.000 0.724 245 A CB 1.472 20.484 19.000 0.020 0.000 1.248 245 A HN 1.099 nan 8.150 nan 0.000 0.424 246 L N 1.869 123.217 121.223 0.208 0.000 2.294 246 L HA 0.736 5.060 4.340 -0.028 0.000 0.283 246 L C 0.135 177.218 176.870 0.354 0.000 1.015 246 L CA -0.268 54.710 54.840 0.231 0.000 0.831 246 L CB 1.220 43.340 42.059 0.102 0.000 1.217 246 L HN 0.636 nan 8.230 nan 0.000 0.420 247 S N 0.004 115.840 115.700 0.227 0.000 2.625 247 S HA 0.486 4.940 4.470 -0.028 0.000 0.271 247 S C 0.474 174.794 174.600 -0.466 0.000 1.161 247 S CA 0.144 58.331 58.200 -0.021 0.000 0.820 247 S CB 1.963 65.117 63.200 -0.076 0.000 1.137 247 S HN 0.720 nan 8.310 nan 0.000 0.470 248 T N -0.647 113.536 114.554 -0.620 0.000 3.023 248 T HA 0.295 4.629 4.350 -0.028 0.000 0.253 248 T C 0.257 174.760 174.700 -0.329 0.000 1.038 248 T CA 0.017 61.757 62.100 -0.600 0.000 0.962 248 T CB -0.230 68.236 68.868 -0.670 0.000 1.018 248 T HN 0.318 nan 8.240 nan 0.000 0.521 249 N N 1.912 120.466 118.700 -0.244 0.000 2.801 249 N HA 0.257 4.980 4.740 -0.028 0.000 0.235 249 N C 0.748 176.136 175.510 -0.202 0.000 1.069 249 N CA -0.016 52.936 53.050 -0.163 0.000 0.946 249 N CB 1.026 39.474 38.487 -0.066 0.000 1.212 249 N HN 0.199 nan 8.380 nan 0.000 0.509 250 T N 0.544 114.990 114.554 -0.180 0.000 2.759 250 T HA -0.155 4.178 4.350 -0.028 0.000 0.269 250 T C 1.775 176.387 174.700 -0.146 0.000 1.042 250 T CA 1.702 63.698 62.100 -0.173 0.000 1.140 250 T CB 0.102 68.896 68.868 -0.123 0.000 0.864 250 T HN 0.555 nan 8.240 nan 0.000 0.455 251 A N 1.615 124.376 122.820 -0.098 0.000 1.897 251 A HA -0.046 4.257 4.320 -0.028 0.000 0.215 251 A C 2.319 179.876 177.584 -0.045 0.000 1.181 251 A CA 1.022 53.025 52.037 -0.058 0.000 0.620 251 A CB -0.233 18.750 19.000 -0.029 0.000 0.821 251 A HN 0.209 nan 8.150 nan 0.000 0.443 252 K N -0.144 120.231 120.400 -0.041 0.000 2.217 252 K HA 0.005 4.308 4.320 -0.028 0.000 0.202 252 K C 1.907 178.498 176.600 -0.016 0.000 1.051 252 K CA 1.004 57.322 56.287 0.050 0.000 0.952 252 K CB -0.495 32.097 32.500 0.152 0.000 0.736 252 K HN 0.347 nan 8.250 nan 0.000 0.453 253 V N 1.706 121.376 119.914 -0.407 0.000 2.427 253 V HA -0.190 3.913 4.120 -0.028 0.000 0.248 253 V C 2.407 178.399 176.094 -0.170 0.000 1.051 253 V CA 1.503 63.376 62.300 -0.712 0.000 1.048 253 V CB -0.269 31.085 31.823 -0.782 0.000 0.666 253 V HN 0.266 nan 8.190 nan 0.000 0.456 254 K N -0.266 120.074 120.400 -0.100 0.000 2.057 254 K HA -0.189 4.115 4.320 -0.028 0.000 0.206 254 K C 2.204 178.822 176.600 0.029 0.000 1.050 254 K CA 1.428 57.699 56.287 -0.026 0.000 0.935 254 K CB -0.086 32.392 32.500 -0.038 0.000 0.715 254 K HN 0.540 nan 8.250 nan 0.000 0.439 255 E N -0.045 120.189 120.200 0.056 0.000 2.118 255 E HA -0.202 4.131 4.350 -0.028 0.000 0.195 255 E C 1.819 178.495 176.600 0.127 0.000 0.992 255 E CA 0.967 57.416 56.400 0.081 0.000 0.804 255 E CB -0.142 29.614 29.700 0.094 0.000 0.741 255 E HN 0.241 nan 8.360 nan 0.000 0.458 256 F N -0.038 119.957 119.950 0.075 0.000 2.171 256 F HA -0.047 4.463 4.527 -0.028 0.000 0.300 256 F C 1.230 177.043 175.800 0.021 0.000 1.090 256 F CA 1.680 59.739 58.000 0.098 0.000 1.293 256 F CB 0.282 39.463 39.000 0.302 0.000 1.013 256 F HN 0.152 nan 8.300 nan 0.000 0.486 257 G N 1.376 110.190 108.800 0.023 0.000 2.237 257 G HA2 -0.173 3.770 3.960 -0.028 0.000 0.153 257 G HA3 -0.173 3.770 3.960 -0.028 0.000 0.153 257 G C -0.291 174.613 174.900 0.006 0.000 1.039 257 G CA -0.111 44.940 45.100 -0.082 0.000 0.719 257 G HN 0.339 nan 8.290 nan 0.000 0.491 258 I N 0.855 121.507 120.570 0.136 0.000 2.412 258 I HA 0.263 4.416 4.170 -0.028 0.000 0.296 258 I C 0.452 176.614 176.117 0.075 0.000 0.987 258 I CA -0.794 60.604 61.300 0.163 0.000 1.180 258 I CB 1.274 39.430 38.000 0.260 0.000 1.340 258 I HN 0.111 nan 8.210 nan 0.000 0.455 259 D N 8.301 128.753 120.400 0.088 0.000 2.533 259 D HA -0.031 4.592 4.640 -0.028 0.000 0.236 259 D C -1.474 174.828 176.300 0.003 0.000 1.137 259 D CA -0.790 53.240 54.000 0.050 0.000 0.867 259 D CB 1.434 42.285 40.800 0.084 0.000 1.170 259 D HN 0.282 nan 8.370 nan 0.000 0.474 260 P HA -0.154 nan 4.420 nan 0.000 0.218 260 P C 0.986 178.227 177.300 -0.098 0.000 1.149 260 P CA 1.114 64.173 63.100 -0.067 0.000 0.817 260 P CB 0.375 32.043 31.700 -0.054 0.000 0.785 261 Q N -0.668 119.090 119.800 -0.070 0.000 2.436 261 Q HA -0.014 4.310 4.340 -0.028 0.000 0.209 261 Q C 1.349 177.250 176.000 -0.165 0.000 0.965 261 Q CA 0.785 56.529 55.803 -0.098 0.000 0.910 261 Q CB -0.672 28.049 28.738 -0.029 0.000 0.980 261 Q HN 0.183 nan 8.270 nan 0.000 0.491 262 N N -0.694 117.948 118.700 -0.097 0.000 2.383 262 N HA 0.071 4.795 4.740 -0.028 0.000 0.192 262 N C -0.526 174.854 175.510 -0.215 0.000 1.141 262 N CA 0.231 53.233 53.050 -0.080 0.000 0.851 262 N CB 0.273 38.839 38.487 0.131 0.000 0.976 262 N HN 0.270 nan 8.380 nan 0.000 0.465 263 M N 0.649 120.047 119.600 -0.336 0.000 2.149 263 M HA 0.326 4.790 4.480 -0.028 0.000 0.342 263 M C -1.373 174.672 176.300 -0.424 0.000 1.068 263 M CA -0.610 54.534 55.300 -0.261 0.000 0.991 263 M CB 0.564 33.042 32.600 -0.203 0.000 1.596 263 M HN -0.187 nan 8.290 nan 0.000 0.439 264 F N 3.426 123.298 119.950 -0.130 0.000 2.361 264 F HA 0.377 4.888 4.527 -0.027 0.000 0.364 264 F C 0.161 175.905 175.800 -0.092 0.000 1.117 264 F CA -0.601 57.334 58.000 -0.109 0.000 1.071 264 F CB 0.833 39.754 39.000 -0.131 0.000 1.188 264 F HN 0.524 nan 8.300 nan 0.000 0.464 265 E N 3.877 124.043 120.200 -0.057 0.000 2.313 265 E HA 0.499 4.833 4.350 -0.028 0.000 0.272 265 E C -0.615 175.656 176.600 -0.549 0.000 1.038 265 E CA -0.415 55.807 56.400 -0.297 0.000 0.863 265 E CB 1.251 30.727 29.700 -0.372 0.000 1.060 265 E HN 0.544 nan 8.360 nan 0.000 0.402 266 F N -0.855 118.503 119.950 -0.987 0.000 2.814 266 F HA 0.721 5.232 4.527 -0.027 0.000 0.353 266 F C -0.880 174.069 175.800 -1.419 0.000 1.177 266 F CA -1.142 55.998 58.000 -1.434 0.000 1.036 266 F CB 1.269 39.938 39.000 -0.552 0.000 1.455 266 F HN 0.295 nan 8.300 nan 0.000 0.520 267 W N 0.831 121.856 121.300 -0.459 0.000 2.902 267 W HA 0.196 4.839 4.660 -0.028 0.000 0.346 267 W C 0.007 176.123 176.519 -0.672 0.000 1.139 267 W CA -0.343 56.537 57.345 -0.775 0.000 1.139 267 W CB 1.336 29.955 29.460 -1.402 0.000 1.439 267 W HN 0.711 nan 8.180 nan 0.000 0.558 268 D N -0.753 119.470 120.400 -0.294 0.000 2.263 268 D HA -0.198 4.425 4.640 -0.028 0.000 0.208 268 D C 1.469 177.791 176.300 0.037 0.000 0.971 268 D CA 1.179 55.115 54.000 -0.107 0.000 0.867 268 D CB -0.539 40.255 40.800 -0.009 0.000 0.929 268 D HN 0.517 nan 8.370 nan 0.000 0.492 269 W N 0.555 121.970 121.300 0.190 0.000 3.292 269 W HA 0.355 4.998 4.660 -0.028 0.000 0.263 269 W C -0.609 176.027 176.519 0.195 0.000 1.318 269 W CA -0.626 56.800 57.345 0.134 0.000 1.663 269 W CB -0.396 29.099 29.460 0.059 0.000 1.114 269 W HN -0.251 nan 8.180 nan 0.000 0.706 270 V N 2.716 122.802 119.914 0.287 0.000 2.304 270 V HA 0.422 4.525 4.120 -0.028 0.000 0.269 270 V C 1.025 177.345 176.094 0.376 0.000 1.036 270 V CA -0.631 61.915 62.300 0.410 0.000 0.840 270 V CB 0.199 32.287 31.823 0.441 0.000 1.036 270 V HN 0.135 nan 8.190 nan 0.000 0.466 271 G N 3.254 112.301 108.800 0.411 0.000 2.441 271 G HA2 0.371 4.315 3.960 -0.028 0.000 0.243 271 G HA3 0.371 4.315 3.960 -0.028 0.000 0.243 271 G C 1.133 176.231 174.900 0.330 0.000 1.281 271 G CA 0.200 45.533 45.100 0.389 0.000 0.854 271 G HN 0.857 nan 8.290 nan 0.000 0.560 272 G N 1.839 110.767 108.800 0.213 0.000 2.476 272 G HA2 -0.274 3.670 3.960 -0.028 0.000 0.218 272 G HA3 -0.274 3.670 3.960 -0.028 0.000 0.218 272 G C 1.674 176.584 174.900 0.015 0.000 1.164 272 G CA 0.921 46.093 45.100 0.121 0.000 0.768 272 G HN 0.795 nan 8.290 nan 0.000 0.560 273 R N -0.882 119.577 120.500 -0.068 0.000 2.323 273 R HA 0.135 4.459 4.340 -0.028 0.000 0.198 273 R C 0.322 176.331 176.300 -0.485 0.000 0.988 273 R CA 0.522 56.418 56.100 -0.340 0.000 1.041 273 R CB -0.302 29.712 30.300 -0.476 0.000 0.926 273 R HN 0.461 nan 8.270 nan 0.000 0.476 274 Y N 0.451 120.782 120.300 0.052 0.000 2.715 274 Y HA 0.201 4.734 4.550 -0.027 0.000 0.255 274 Y C 1.220 177.278 175.900 0.264 0.000 1.139 274 Y CA -0.386 57.785 58.100 0.117 0.000 1.151 274 Y CB 1.256 39.638 38.460 -0.130 0.000 1.201 274 Y HN 0.202 nan 8.280 nan 0.000 0.556 275 S N -0.764 115.051 115.700 0.192 0.000 2.524 275 S HA -0.024 4.429 4.470 -0.028 0.000 0.215 275 S C 1.635 176.186 174.600 -0.081 0.000 0.986 275 S CA 0.059 58.306 58.200 0.078 0.000 0.911 275 S CB -0.489 62.663 63.200 -0.081 0.000 0.805 275 S HN 0.452 nan 8.310 nan 0.000 0.501 276 L N -1.222 119.852 121.223 -0.248 0.000 2.261 276 L HA 0.260 4.584 4.340 -0.028 0.000 0.216 276 L C 1.830 178.547 176.870 -0.255 0.000 1.114 276 L CA 1.019 55.630 54.840 -0.382 0.000 0.777 276 L CB -1.552 40.141 42.059 -0.609 0.000 0.910 276 L HN 0.373 nan 8.230 nan 0.000 0.440 277 W N 0.863 122.234 121.300 0.118 0.000 2.800 277 W HA 0.195 4.838 4.660 -0.028 0.000 0.249 277 W C 1.832 178.500 176.519 0.248 0.000 1.294 277 W CA 0.368 57.795 57.345 0.136 0.000 1.402 277 W CB -0.758 28.764 29.460 0.104 0.000 1.126 277 W HN 0.373 nan 8.180 nan 0.000 0.652 278 S N 0.303 116.201 115.700 0.329 0.000 2.590 278 S HA 0.651 5.104 4.470 -0.028 0.000 0.282 278 S C 1.662 176.325 174.600 0.104 0.000 1.136 278 S CA -0.113 58.229 58.200 0.237 0.000 1.030 278 S CB 0.526 63.750 63.200 0.039 0.000 1.195 278 S HN 0.033 nan 8.310 nan 0.000 0.506 279 A N 0.317 123.130 122.820 -0.012 0.000 2.042 279 A HA -0.064 4.239 4.320 -0.028 0.000 0.222 279 A C 2.061 179.497 177.584 -0.247 0.000 1.167 279 A CA 1.494 53.480 52.037 -0.084 0.000 0.649 279 A CB -1.194 17.822 19.000 0.028 0.000 0.809 279 A HN 0.725 nan 8.150 nan 0.000 0.457 280 I N -0.125 120.204 120.570 -0.401 0.000 2.423 280 I HA -0.197 3.957 4.170 -0.028 0.000 0.254 280 I C 2.299 178.279 176.117 -0.228 0.000 1.151 280 I CA 1.467 62.555 61.300 -0.353 0.000 1.421 280 I CB -1.621 36.102 38.000 -0.462 0.000 1.079 280 I HN 0.384 nan 8.210 nan 0.000 0.431 281 G N 0.246 108.933 108.800 -0.188 0.000 3.124 281 G HA2 -0.037 3.906 3.960 -0.028 0.000 0.212 281 G HA3 -0.037 3.906 3.960 -0.028 0.000 0.212 281 G C 1.552 176.180 174.900 -0.453 0.000 1.181 281 G CA -0.176 44.798 45.100 -0.210 0.000 0.803 281 G HN 0.259 nan 8.290 nan 0.000 0.529 282 L N 1.975 122.956 121.223 -0.402 0.000 2.042 282 L HA -0.143 4.180 4.340 -0.028 0.000 0.210 282 L C 3.038 179.725 176.870 -0.306 0.000 1.076 282 L CA 2.592 57.169 54.840 -0.439 0.000 0.749 282 L CB -0.580 41.153 42.059 -0.544 0.000 0.893 282 L HN 0.311 nan 8.230 nan 0.000 0.432 283 S N -1.067 114.503 115.700 -0.217 0.000 2.399 283 S HA -0.179 4.274 4.470 -0.028 0.000 0.231 283 S C 2.030 176.595 174.600 -0.058 0.000 1.022 283 S CA 1.439 59.555 58.200 -0.140 0.000 0.983 283 S CB -0.992 62.121 63.200 -0.144 0.000 0.803 283 S HN 0.527 nan 8.310 nan 0.000 0.480 284 I N 2.421 122.944 120.570 -0.079 0.000 2.142 284 I HA -0.135 4.018 4.170 -0.028 0.000 0.240 284 I C 3.116 179.220 176.117 -0.022 0.000 1.078 284 I CA 1.254 62.551 61.300 -0.005 0.000 1.343 284 I CB -0.750 37.264 38.000 0.024 0.000 1.046 284 I HN 0.412 nan 8.210 nan 0.000 0.405 285 A N 0.809 123.476 122.820 -0.255 0.000 1.933 285 A HA -0.149 4.155 4.320 -0.028 0.000 0.218 285 A C 2.314 179.896 177.584 -0.003 0.000 1.175 285 A CA 1.430 53.371 52.037 -0.158 0.000 0.628 285 A CB -0.857 17.936 19.000 -0.346 0.000 0.814 285 A HN 0.382 nan 8.150 nan 0.000 0.444 286 L N -1.822 119.378 121.223 -0.039 0.000 2.046 286 L HA -0.190 4.133 4.340 -0.028 0.000 0.208 286 L C 2.663 179.564 176.870 0.051 0.000 1.077 286 L CA 1.736 56.567 54.840 -0.015 0.000 0.747 286 L CB -0.514 41.509 42.059 -0.059 0.000 0.896 286 L HN 0.577 nan 8.230 nan 0.000 0.432 287 H N -0.361 118.690 119.070 -0.032 0.000 2.333 287 H HA -0.090 4.449 4.556 -0.028 0.000 0.302 287 H C 1.794 177.148 175.328 0.044 0.000 1.075 287 H CA 1.902 57.947 56.048 -0.005 0.000 1.348 287 H CB 0.188 29.951 29.762 0.002 0.000 1.393 287 H HN 0.174 nan 8.280 nan 0.000 0.509 288 V N -3.022 116.937 119.914 0.075 0.000 3.578 288 V HA 0.491 4.595 4.120 -0.028 0.000 0.290 288 V C 0.867 177.095 176.094 0.224 0.000 1.376 288 V CA 0.409 62.776 62.300 0.112 0.000 1.083 288 V CB -0.272 31.635 31.823 0.140 0.000 0.911 288 V HN 0.679 nan 8.190 nan 0.000 0.433 289 G N -0.069 108.813 108.800 0.138 0.000 2.692 289 G HA2 -0.214 3.729 3.960 -0.028 0.000 0.686 289 G HA3 -0.214 3.729 3.960 -0.028 0.000 0.686 289 G C -0.416 174.590 174.900 0.177 0.000 1.243 289 G CA -0.041 45.134 45.100 0.124 0.000 0.782 289 G HN 0.367 nan 8.290 nan 0.000 0.625 290 F N 0.888 120.872 119.950 0.057 0.000 2.234 290 F HA 0.009 4.520 4.527 -0.027 0.000 0.299 290 F C 2.290 178.177 175.800 0.144 0.000 1.087 290 F CA 2.316 60.391 58.000 0.126 0.000 1.340 290 F CB 0.096 39.155 39.000 0.099 0.000 1.031 290 F HN 0.528 nan 8.300 nan 0.000 0.500 291 D N -0.657 119.804 120.400 0.101 0.000 2.104 291 D HA -0.217 4.406 4.640 -0.028 0.000 0.194 291 D C 2.070 178.325 176.300 -0.075 0.000 0.994 291 D CA 1.917 55.898 54.000 -0.031 0.000 0.830 291 D CB -0.657 40.074 40.800 -0.115 0.000 0.959 291 D HN 0.474 nan 8.370 nan 0.000 0.452 292 H N -1.384 117.684 119.070 -0.003 0.000 2.423 292 H HA -0.064 4.476 4.556 -0.027 0.000 0.297 292 H C 1.787 177.079 175.328 -0.060 0.000 1.075 292 H CA 0.612 56.626 56.048 -0.058 0.000 1.342 292 H CB -0.029 29.701 29.762 -0.055 0.000 1.395 292 H HN 0.061 nan 8.280 nan 0.000 0.530 293 F N 1.941 121.832 119.950 -0.098 0.000 2.134 293 F HA -0.162 4.348 4.527 -0.028 0.000 0.299 293 F C 2.055 177.706 175.800 -0.248 0.000 1.097 293 F CA 1.432 59.310 58.000 -0.204 0.000 1.264 293 F CB -0.086 38.731 39.000 -0.306 0.000 1.001 293 F HN 0.107 nan 8.300 nan 0.000 0.479 294 E N -0.400 119.579 120.200 -0.369 0.000 2.110 294 E HA -0.263 4.070 4.350 -0.028 0.000 0.193 294 E C 2.141 178.635 176.600 -0.177 0.000 0.988 294 E CA 1.405 57.610 56.400 -0.324 0.000 0.804 294 E CB -0.234 29.339 29.700 -0.210 0.000 0.745 294 E HN 0.602 nan 8.360 nan 0.000 0.458 295 Q N 0.399 120.141 119.800 -0.096 0.000 2.084 295 Q HA -0.168 4.155 4.340 -0.028 0.000 0.202 295 Q C 2.323 178.294 176.000 -0.049 0.000 0.978 295 Q CA 0.938 56.738 55.803 -0.005 0.000 0.844 295 Q CB -0.131 28.624 28.738 0.029 0.000 0.898 295 Q HN 0.192 nan 8.270 nan 0.000 0.426 296 L N 0.608 121.756 121.223 -0.125 0.000 2.012 296 L HA -0.202 4.121 4.340 -0.028 0.000 0.210 296 L C 1.931 178.763 176.870 -0.063 0.000 1.073 296 L CA 1.642 56.412 54.840 -0.117 0.000 0.748 296 L CB -0.337 41.626 42.059 -0.159 0.000 0.891 296 L HN 0.203 nan 8.230 nan 0.000 0.431 297 L N -1.160 119.951 121.223 -0.188 0.000 2.046 297 L HA -0.211 4.113 4.340 -0.028 0.000 0.208 297 L C 2.494 179.300 176.870 -0.108 0.000 1.077 297 L CA 1.444 56.210 54.840 -0.123 0.000 0.747 297 L CB -0.766 41.153 42.059 -0.233 0.000 0.896 297 L HN 0.251 nan 8.230 nan 0.000 0.432 298 S N 0.023 115.669 115.700 -0.091 0.000 2.383 298 S HA -0.108 4.346 4.470 -0.028 0.000 0.227 298 S C 2.037 176.494 174.600 -0.239 0.000 1.026 298 S CA 1.139 59.344 58.200 0.009 0.000 0.981 298 S CB -0.528 62.772 63.200 0.167 0.000 0.818 298 S HN 0.613 nan 8.310 nan 0.000 0.472 299 G N 1.467 109.809 108.800 -0.765 0.000 2.418 299 G HA2 -0.054 3.889 3.960 -0.028 0.000 0.217 299 G HA3 -0.054 3.889 3.960 -0.028 0.000 0.217 299 G C 1.581 176.212 174.900 -0.449 0.000 1.158 299 G CA 0.857 45.139 45.100 -1.364 0.000 0.771 299 G HN 0.566 nan 8.290 nan 0.000 0.545 300 A N 0.460 123.124 122.820 -0.259 0.000 1.908 300 A HA -0.150 4.153 4.320 -0.028 0.000 0.218 300 A C 2.128 179.653 177.584 -0.099 0.000 1.181 300 A CA 2.197 54.083 52.037 -0.253 0.000 0.627 300 A CB -0.849 17.714 19.000 -0.728 0.000 0.818 300 A HN 0.518 nan 8.150 nan 0.000 0.445 301 H N -2.276 116.711 119.070 -0.138 0.000 2.352 301 H HA -0.207 4.332 4.556 -0.028 0.000 0.299 301 H C 1.746 177.119 175.328 0.075 0.000 1.097 301 H CA 2.108 58.141 56.048 -0.026 0.000 1.311 301 H CB -0.465 29.292 29.762 -0.007 0.000 1.377 301 H HN 0.687 nan 8.280 nan 0.000 0.504 302 W N 0.175 121.426 121.300 -0.083 0.000 2.335 302 W HA -0.288 4.355 4.660 -0.028 0.000 0.311 302 W C 2.376 178.890 176.519 -0.009 0.000 1.213 302 W CA 2.079 59.407 57.345 -0.028 0.000 1.274 302 W CB -0.318 29.206 29.460 0.106 0.000 1.148 302 W HN 0.307 nan 8.180 nan 0.000 0.498 303 M N 0.863 120.666 119.600 0.338 0.000 2.229 303 M HA -0.150 4.314 4.480 -0.028 0.000 0.264 303 M C 1.384 177.818 176.300 0.223 0.000 1.063 303 M CA 1.998 57.487 55.300 0.316 0.000 1.114 303 M CB -0.810 31.971 32.600 0.302 0.000 1.387 303 M HN -0.133 nan 8.290 nan 0.000 0.420 304 D N -0.245 120.262 120.400 0.178 0.000 2.104 304 D HA -0.183 4.440 4.640 -0.028 0.000 0.194 304 D C 1.997 178.320 176.300 0.039 0.000 0.994 304 D CA 1.185 55.361 54.000 0.294 0.000 0.830 304 D CB -0.311 40.639 40.800 0.250 0.000 0.959 304 D HN 0.425 nan 8.370 nan 0.000 0.452 305 Q N -0.198 119.457 119.800 -0.241 0.000 2.119 305 Q HA -0.152 4.171 4.340 -0.028 0.000 0.201 305 Q C 2.095 177.848 176.000 -0.411 0.000 0.972 305 Q CA 1.023 56.589 55.803 -0.396 0.000 0.847 305 Q CB -0.598 27.834 28.738 -0.510 0.000 0.903 305 Q HN 0.563 nan 8.270 nan 0.000 0.433 306 H N 0.104 118.845 119.070 -0.548 0.000 2.319 306 H HA -0.165 4.375 4.556 -0.028 0.000 0.299 306 H C 1.725 176.939 175.328 -0.189 0.000 1.092 306 H CA 1.807 57.578 56.048 -0.461 0.000 1.302 306 H CB -0.332 29.123 29.762 -0.511 0.000 1.373 306 H HN 0.177 nan 8.280 nan 0.000 0.497 307 F N 0.236 120.032 119.950 -0.256 0.000 2.134 307 F HA -0.117 4.394 4.527 -0.027 0.000 0.299 307 F C 2.126 177.657 175.800 -0.449 0.000 1.097 307 F CA 1.213 59.035 58.000 -0.295 0.000 1.264 307 F CB -0.797 38.058 39.000 -0.241 0.000 1.001 307 F HN 0.324 nan 8.300 nan 0.000 0.479 308 L N 0.437 121.242 121.223 -0.697 0.000 2.109 308 L HA -0.104 4.219 4.340 -0.028 0.000 0.207 308 L C 2.059 178.547 176.870 -0.637 0.000 1.086 308 L CA 1.894 56.174 54.840 -0.933 0.000 0.760 308 L CB -0.637 40.799 42.059 -1.038 0.000 0.910 308 L HN 0.036 nan 8.230 nan 0.000 0.437 309 K N -1.855 118.245 120.400 -0.501 0.000 2.352 309 K HA 0.156 4.460 4.320 -0.028 0.000 0.194 309 K C 0.180 176.573 176.600 -0.344 0.000 1.038 309 K CA 0.174 56.230 56.287 -0.385 0.000 1.023 309 K CB 0.292 32.594 32.500 -0.329 0.000 0.840 309 K HN 0.189 nan 8.250 nan 0.000 0.519 310 T N 3.608 117.917 114.554 -0.408 0.000 2.817 310 T HA 0.219 4.552 4.350 -0.028 0.000 0.293 310 T C -2.586 171.952 174.700 -0.269 0.000 0.964 310 T CA -1.630 60.256 62.100 -0.356 0.000 1.085 310 T CB 1.274 69.806 68.868 -0.560 0.000 0.921 310 T HN -0.135 nan 8.240 nan 0.000 0.502 311 P HA 0.064 nan 4.420 nan 0.000 0.263 311 P C 1.054 178.272 177.300 -0.136 0.000 1.175 311 P CA 0.010 63.018 63.100 -0.153 0.000 0.761 311 P CB 0.431 32.060 31.700 -0.119 0.000 0.794 312 L N 2.606 123.757 121.223 -0.120 0.000 2.081 312 L HA -0.220 4.104 4.340 -0.028 0.000 0.212 312 L C 2.268 179.086 176.870 -0.086 0.000 1.080 312 L CA 1.655 56.439 54.840 -0.093 0.000 0.754 312 L CB -0.826 41.184 42.059 -0.081 0.000 0.893 312 L HN 0.546 nan 8.230 nan 0.000 0.433 313 E N 2.121 122.266 120.200 -0.093 0.000 2.333 313 E HA -0.227 4.106 4.350 -0.028 0.000 0.198 313 E C 0.965 177.520 176.600 -0.075 0.000 1.007 313 E CA 1.176 57.519 56.400 -0.096 0.000 0.845 313 E CB -0.126 29.515 29.700 -0.099 0.000 0.766 313 E HN 0.671 nan 8.360 nan 0.000 0.507 314 K N 0.260 120.628 120.400 -0.054 0.000 2.706 314 K HA 0.242 4.545 4.320 -0.028 0.000 0.203 314 K C 0.085 176.710 176.600 0.041 0.000 1.102 314 K CA -0.549 55.738 56.287 0.002 0.000 1.058 314 K CB 0.098 32.603 32.500 0.008 0.000 0.779 314 K HN -0.186 nan 8.250 nan 0.000 0.483 315 N N 1.650 120.351 118.700 0.001 0.000 2.457 315 N HA 0.212 4.935 4.740 -0.028 0.000 0.250 315 N C 0.667 176.279 175.510 0.169 0.000 0.982 315 N CA 0.121 53.185 53.050 0.025 0.000 0.941 315 N CB 1.695 40.152 38.487 -0.050 0.000 1.120 315 N HN 0.282 nan 8.380 nan 0.000 0.505 316 A N 6.857 129.936 122.820 0.432 0.000 1.859 316 A HA -0.086 4.218 4.320 -0.028 0.000 0.217 316 A C -0.572 177.051 177.584 0.066 0.000 1.198 316 A CA 1.437 53.595 52.037 0.202 0.000 0.629 316 A CB -1.334 17.756 19.000 0.151 0.000 0.830 316 A HN 0.642 nan 8.150 nan 0.000 0.446 317 P HA -0.085 nan 4.420 nan 0.000 0.218 317 P C 1.615 178.895 177.300 -0.035 0.000 1.149 317 P CA 1.482 64.553 63.100 -0.048 0.000 0.817 317 P CB -0.281 31.334 31.700 -0.141 0.000 0.785 318 V N 0.453 120.394 119.914 0.045 0.000 2.295 318 V HA -0.213 3.890 4.120 -0.028 0.000 0.246 318 V C 2.810 178.871 176.094 -0.056 0.000 1.049 318 V CA 1.561 63.883 62.300 0.037 0.000 1.024 318 V CB -1.257 30.614 31.823 0.081 0.000 0.648 318 V HN 0.014 nan 8.190 nan 0.000 0.447 319 L N -0.741 120.420 121.223 -0.104 0.000 2.046 319 L HA -0.177 4.147 4.340 -0.028 0.000 0.208 319 L C 2.443 179.203 176.870 -0.184 0.000 1.077 319 L CA 1.480 56.184 54.840 -0.228 0.000 0.747 319 L CB -0.570 41.232 42.059 -0.428 0.000 0.896 319 L HN 0.309 nan 8.230 nan 0.000 0.432 320 L N -0.312 120.839 121.223 -0.120 0.000 2.046 320 L HA -0.204 4.119 4.340 -0.028 0.000 0.208 320 L C 2.917 179.771 176.870 -0.026 0.000 1.077 320 L CA 1.183 55.993 54.840 -0.050 0.000 0.747 320 L CB -0.761 41.246 42.059 -0.086 0.000 0.896 320 L HN 0.246 nan 8.230 nan 0.000 0.432 321 A N 0.161 122.945 122.820 -0.061 0.000 1.902 321 A HA -0.176 4.127 4.320 -0.028 0.000 0.217 321 A C 2.260 179.802 177.584 -0.070 0.000 1.181 321 A CA 1.492 53.482 52.037 -0.078 0.000 0.623 321 A CB -0.693 18.249 19.000 -0.097 0.000 0.818 321 A HN 0.357 nan 8.150 nan 0.000 0.443 322 L N -0.815 120.366 121.223 -0.069 0.000 2.056 322 L HA -0.155 4.169 4.340 -0.028 0.000 0.207 322 L C 2.551 179.425 176.870 0.007 0.000 1.078 322 L CA 0.936 55.742 54.840 -0.056 0.000 0.749 322 L CB -0.499 41.501 42.059 -0.099 0.000 0.901 322 L HN 0.373 nan 8.230 nan 0.000 0.433 323 L N -0.549 120.682 121.223 0.013 0.000 2.046 323 L HA -0.144 4.179 4.340 -0.028 0.000 0.208 323 L C 2.667 179.661 176.870 0.206 0.000 1.077 323 L CA 1.399 56.290 54.840 0.085 0.000 0.747 323 L CB -1.110 41.052 42.059 0.172 0.000 0.896 323 L HN 0.302 nan 8.230 nan 0.000 0.432 324 G N 0.274 109.211 108.800 0.228 0.000 2.418 324 G HA2 -0.219 3.724 3.960 -0.028 0.000 0.217 324 G HA3 -0.219 3.724 3.960 -0.028 0.000 0.217 324 G C 1.529 176.611 174.900 0.304 0.000 1.158 324 G CA 0.510 45.787 45.100 0.295 0.000 0.771 324 G HN 0.160 nan 8.290 nan 0.000 0.545 325 I N -0.091 120.594 120.570 0.193 0.000 2.163 325 I HA -0.160 3.993 4.170 -0.028 0.000 0.243 325 I C 2.434 178.752 176.117 0.334 0.000 1.085 325 I CA 0.909 62.352 61.300 0.239 0.000 1.347 325 I CB -1.135 36.914 38.000 0.082 0.000 1.044 325 I HN 0.479 nan 8.210 nan 0.000 0.408 326 W N 1.394 122.717 121.300 0.038 0.000 2.318 326 W HA -0.317 4.325 4.660 -0.029 0.000 0.313 326 W C 2.527 179.112 176.519 0.110 0.000 1.221 326 W CA 1.522 58.856 57.345 -0.018 0.000 1.266 326 W CB -0.437 28.898 29.460 -0.207 0.000 1.150 326 W HN 0.100 nan 8.180 nan 0.000 0.496 327 Y N 0.265 120.757 120.300 0.320 0.000 2.314 327 Y HA -0.114 4.422 4.550 -0.025 0.000 0.293 327 Y C 2.437 178.455 175.900 0.196 0.000 1.129 327 Y CA 1.351 59.573 58.100 0.204 0.000 1.201 327 Y CB -1.065 37.516 38.460 0.202 0.000 0.999 327 Y HN -0.090 nan 8.280 nan 0.000 0.541 328 I N -0.255 120.544 120.570 0.381 0.000 2.235 328 I HA -0.243 3.911 4.170 -0.028 0.000 0.241 328 I C 1.343 177.610 176.117 0.250 0.000 1.085 328 I CA 1.540 63.035 61.300 0.324 0.000 1.378 328 I CB -0.261 37.993 38.000 0.424 0.000 1.076 328 I HN 0.137 nan 8.210 nan 0.000 0.415 329 N N -1.053 117.820 118.700 0.287 0.000 2.392 329 N HA 0.005 4.728 4.740 -0.028 0.000 0.177 329 N C 1.427 177.005 175.510 0.113 0.000 1.066 329 N CA 0.430 53.655 53.050 0.291 0.000 0.895 329 N CB 0.282 39.066 38.487 0.495 0.000 0.988 329 N HN 0.304 nan 8.380 nan 0.000 0.457 330 C N -1.275 117.946 119.300 -0.132 0.000 2.406 330 C HA 0.205 4.648 4.460 -0.028 0.000 0.343 330 C C 1.847 176.301 174.990 -0.894 0.000 1.397 330 C CA -0.171 58.432 59.018 -0.690 0.000 2.069 330 C CB -0.831 26.253 27.740 -1.094 0.000 2.374 330 C HN 0.415 nan 8.230 nan 0.000 0.545 331 Y N 1.251 121.257 120.300 -0.491 0.000 2.475 331 Y HA 0.239 4.773 4.550 -0.026 0.000 0.289 331 Y C 2.122 178.012 175.900 -0.017 0.000 1.121 331 Y CA 1.266 59.273 58.100 -0.154 0.000 1.257 331 Y CB -0.245 38.232 38.460 0.028 0.000 1.026 331 Y HN 0.456 nan 8.280 nan 0.000 0.555 332 G N -0.310 108.570 108.800 0.134 0.000 2.160 332 G HA2 -0.293 3.650 3.960 -0.028 0.000 0.244 332 G HA3 -0.293 3.650 3.960 -0.028 0.000 0.244 332 G C -0.215 174.768 174.900 0.139 0.000 1.022 332 G CA -0.076 45.095 45.100 0.119 0.000 0.741 332 G HN 0.286 nan 8.290 nan 0.000 0.508 333 C N 0.771 120.183 119.300 0.185 0.000 2.627 333 C HA 0.317 4.760 4.460 -0.028 0.000 0.404 333 C C 1.862 176.944 174.990 0.152 0.000 1.340 333 C CA -0.077 59.037 59.018 0.160 0.000 1.758 333 C CB 0.269 28.112 27.740 0.172 0.000 2.501 333 C HN 0.628 nan 8.230 nan 0.000 0.588 334 E N 0.782 121.049 120.200 0.113 0.000 2.208 334 E HA -0.085 4.248 4.350 -0.028 0.000 0.193 334 E C 1.176 177.860 176.600 0.140 0.000 0.988 334 E CA 1.034 57.491 56.400 0.095 0.000 0.828 334 E CB 0.250 29.978 29.700 0.047 0.000 0.763 334 E HN 0.892 nan 8.360 nan 0.000 0.478 335 T N -2.231 112.436 114.554 0.189 0.000 2.930 335 T HA 0.437 4.771 4.350 -0.028 0.000 0.290 335 T C -1.044 173.859 174.700 0.338 0.000 1.052 335 T CA -0.898 61.379 62.100 0.295 0.000 1.017 335 T CB 2.147 71.251 68.868 0.393 0.000 1.137 335 T HN 0.056 nan 8.240 nan 0.000 0.511 336 H N -0.117 119.089 119.070 0.226 0.000 2.934 336 H HA 0.651 5.192 4.556 -0.025 0.000 0.340 336 H C -0.847 174.395 175.328 -0.143 0.000 1.008 336 H CA -0.242 55.857 56.048 0.084 0.000 1.317 336 H CB 1.266 31.100 29.762 0.121 0.000 1.670 336 H HN 1.069 nan 8.280 nan 0.000 0.516 337 A N 5.709 128.125 122.820 -0.673 0.000 2.290 337 A HA 0.551 4.854 4.320 -0.028 0.000 0.310 337 A C -0.969 176.249 177.584 -0.611 0.000 1.202 337 A CA -0.711 50.748 52.037 -0.963 0.000 0.837 337 A CB 0.432 18.719 19.000 -1.190 0.000 1.139 337 A HN 0.696 nan 8.150 nan 0.000 0.509 338 L N 3.256 124.241 121.223 -0.397 0.000 2.298 338 L HA 0.427 4.750 4.340 -0.028 0.000 0.284 338 L C -0.893 175.918 176.870 -0.098 0.000 1.013 338 L CA -0.115 54.653 54.840 -0.119 0.000 0.824 338 L CB 1.116 43.206 42.059 0.051 0.000 1.221 338 L HN 0.606 nan 8.230 nan 0.000 0.418 339 L N 5.828 126.996 121.223 -0.091 0.000 2.457 339 L HA 0.383 4.706 4.340 -0.028 0.000 0.252 339 L C -2.357 174.609 176.870 0.161 0.000 1.132 339 L CA -1.633 53.166 54.840 -0.069 0.000 0.938 339 L CB 1.131 42.948 42.059 -0.402 0.000 1.246 339 L HN 0.328 nan 8.230 nan 0.000 0.476 340 P HA 0.067 nan 4.420 nan 0.000 0.282 340 P C -0.885 176.607 177.300 0.320 0.000 1.262 340 P CA -0.163 63.107 63.100 0.283 0.000 0.773 340 P CB 0.570 32.367 31.700 0.162 0.000 0.879 341 Y N 2.192 122.613 120.300 0.202 0.000 2.767 341 Y HA 0.326 4.854 4.550 -0.035 0.000 0.354 341 Y C 0.241 176.218 175.900 0.129 0.000 1.292 341 Y CA 0.139 58.349 58.100 0.183 0.000 1.749 341 Y CB -0.326 38.298 38.460 0.274 0.000 1.841 341 Y HN 0.387 nan 8.280 nan 0.000 0.454 342 D N -0.498 120.009 120.400 0.179 0.000 2.614 342 D HA 0.081 4.704 4.640 -0.028 0.000 0.203 342 D C 0.539 176.912 176.300 0.122 0.000 1.312 342 D CA -0.231 53.869 54.000 0.167 0.000 0.889 342 D CB 1.028 41.963 40.800 0.224 0.000 1.615 342 D HN 0.004 nan 8.370 nan 0.000 0.567 343 Q N 1.999 121.815 119.800 0.026 0.000 2.124 343 Q HA -0.110 4.213 4.340 -0.028 0.000 0.202 343 Q C 0.950 177.000 176.000 0.084 0.000 0.977 343 Q CA 1.737 57.519 55.803 -0.036 0.000 0.850 343 Q CB -0.173 28.438 28.738 -0.211 0.000 0.901 343 Q HN 0.771 nan 8.270 nan 0.000 0.429 344 Y N -1.073 119.320 120.300 0.156 0.000 2.333 344 Y HA -0.127 4.408 4.550 -0.026 0.000 0.290 344 Y C 1.499 177.524 175.900 0.209 0.000 1.144 344 Y CA 0.554 58.768 58.100 0.190 0.000 1.228 344 Y CB 0.038 38.587 38.460 0.148 0.000 0.985 344 Y HN 0.111 nan 8.280 nan 0.000 0.542 345 M N 0.327 120.119 119.600 0.319 0.000 2.608 345 M HA -0.006 4.457 4.480 -0.028 0.000 0.224 345 M C 1.214 177.651 176.300 0.228 0.000 1.204 345 M CA 0.295 55.731 55.300 0.226 0.000 0.984 345 M CB -0.463 32.214 32.600 0.129 0.000 1.691 345 M HN 0.458 nan 8.290 nan 0.000 0.469 346 H N -1.313 117.840 119.070 0.138 0.000 2.518 346 H HA 0.031 4.570 4.556 -0.028 0.000 0.289 346 H C 1.493 176.886 175.328 0.109 0.000 1.051 346 H CA 0.864 56.975 56.048 0.105 0.000 1.280 346 H CB 0.101 29.900 29.762 0.061 0.000 1.380 346 H HN 0.102 nan 8.280 nan 0.000 0.566 347 R N -0.449 119.867 120.500 -0.307 0.000 2.432 347 R HA 0.106 4.430 4.340 -0.028 0.000 0.260 347 R C 0.831 177.120 176.300 -0.019 0.000 0.935 347 R CA -0.228 55.737 56.100 -0.225 0.000 1.080 347 R CB -0.847 29.220 30.300 -0.388 0.000 1.155 347 R HN 0.366 nan 8.270 nan 0.000 0.531 348 F N 1.673 121.593 119.950 -0.049 0.000 2.102 348 F HA -0.142 4.368 4.527 -0.028 0.000 0.298 348 F C 2.095 177.962 175.800 0.111 0.000 1.105 348 F CA 1.669 59.692 58.000 0.039 0.000 1.239 348 F CB -0.024 39.031 39.000 0.091 0.000 0.991 348 F HN 0.094 nan 8.300 nan 0.000 0.474 349 A N 0.269 123.211 122.820 0.203 0.000 1.902 349 A HA -0.090 4.213 4.320 -0.028 0.000 0.217 349 A C 2.386 179.978 177.584 0.013 0.000 1.181 349 A CA 1.811 53.905 52.037 0.096 0.000 0.623 349 A CB -1.571 17.488 19.000 0.099 0.000 0.818 349 A HN 0.480 nan 8.150 nan 0.000 0.443 350 A N -1.584 121.236 122.820 -0.001 0.000 1.933 350 A HA -0.123 4.181 4.320 -0.028 0.000 0.218 350 A C 2.129 179.637 177.584 -0.126 0.000 1.175 350 A CA 1.681 53.690 52.037 -0.046 0.000 0.628 350 A CB -0.814 18.158 19.000 -0.046 0.000 0.814 350 A HN 0.743 nan 8.150 nan 0.000 0.444 351 Y N -0.802 119.314 120.300 -0.308 0.000 2.145 351 Y HA -0.203 4.330 4.550 -0.029 0.000 0.286 351 Y C 1.794 177.334 175.900 -0.600 0.000 1.145 351 Y CA 2.001 59.800 58.100 -0.503 0.000 1.148 351 Y CB -0.381 37.671 38.460 -0.680 0.000 0.981 351 Y HN 0.286 nan 8.280 nan 0.000 0.507 352 F N -0.108 119.631 119.950 -0.352 0.000 2.710 352 F HA -0.052 4.458 4.527 -0.029 0.000 0.298 352 F C 2.458 178.098 175.800 -0.267 0.000 1.137 352 F CA 0.751 58.519 58.000 -0.387 0.000 1.444 352 F CB -0.245 38.498 39.000 -0.429 0.000 1.111 352 F HN 0.097 nan 8.300 nan 0.000 0.580 353 Q N 0.473 120.226 119.800 -0.078 0.000 2.061 353 Q HA -0.316 4.008 4.340 -0.028 0.000 0.204 353 Q C 2.315 178.240 176.000 -0.125 0.000 0.984 353 Q CA 2.193 57.962 55.803 -0.056 0.000 0.846 353 Q CB -0.137 28.574 28.738 -0.045 0.000 0.902 353 Q HN 0.502 nan 8.270 nan 0.000 0.421 354 Q N -1.064 118.583 119.800 -0.255 0.000 2.016 354 Q HA -0.125 4.198 4.340 -0.028 0.000 0.200 354 Q C 1.985 177.780 176.000 -0.341 0.000 0.978 354 Q CA 1.555 57.176 55.803 -0.303 0.000 0.833 354 Q CB -0.435 28.065 28.738 -0.396 0.000 0.895 354 Q HN 0.463 nan 8.270 nan 0.000 0.427 355 G N 0.844 109.330 108.800 -0.523 0.000 2.476 355 G HA2 -0.329 3.614 3.960 -0.028 0.000 0.218 355 G HA3 -0.329 3.614 3.960 -0.028 0.000 0.218 355 G C 1.251 176.086 174.900 -0.109 0.000 1.164 355 G CA 1.186 46.020 45.100 -0.445 0.000 0.768 355 G HN 0.446 nan 8.290 nan 0.000 0.560 356 D N 0.052 120.462 120.400 0.016 0.000 2.146 356 D HA 0.030 4.653 4.640 -0.028 0.000 0.209 356 D C 2.781 179.106 176.300 0.041 0.000 0.973 356 D CA 0.645 54.690 54.000 0.075 0.000 0.860 356 D CB -0.147 40.712 40.800 0.098 0.000 1.015 356 D HN 0.290 nan 8.370 nan 0.000 0.465 357 M N 0.329 119.933 119.600 0.008 0.000 2.175 357 M HA -0.072 4.392 4.480 -0.028 0.000 0.264 357 M C 2.175 178.467 176.300 -0.015 0.000 1.063 357 M CA 1.061 56.365 55.300 0.006 0.000 1.119 357 M CB -0.130 32.469 32.600 -0.001 0.000 1.377 357 M HN 0.005 nan 8.290 nan 0.000 0.415 358 E N -0.106 120.063 120.200 -0.052 0.000 2.208 358 E HA -0.105 4.228 4.350 -0.028 0.000 0.193 358 E C 1.817 178.399 176.600 -0.030 0.000 0.988 358 E CA 0.990 57.358 56.400 -0.053 0.000 0.828 358 E CB 0.277 29.921 29.700 -0.094 0.000 0.763 358 E HN 0.370 nan 8.360 nan 0.000 0.478 359 S N 0.827 116.513 115.700 -0.023 0.000 2.345 359 S HA -0.034 4.420 4.470 -0.028 0.000 0.219 359 S C 1.317 175.924 174.600 0.012 0.000 1.031 359 S CA 0.991 59.185 58.200 -0.011 0.000 0.984 359 S CB -0.018 63.196 63.200 0.023 0.000 0.874 359 S HN 0.276 nan 8.310 nan 0.000 0.451 360 N N 0.593 119.334 118.700 0.067 0.000 2.187 360 N HA 0.180 4.903 4.740 -0.028 0.000 0.212 360 N C 0.406 175.947 175.510 0.052 0.000 1.152 360 N CA 0.030 53.159 53.050 0.131 0.000 0.872 360 N CB 0.476 39.155 38.487 0.320 0.000 1.025 360 N HN 0.298 nan 8.380 nan 0.000 0.514 361 G N 1.133 109.948 108.800 0.025 0.000 3.008 361 G HA2 0.143 4.087 3.960 -0.028 0.000 0.272 361 G HA3 0.143 4.087 3.960 -0.028 0.000 0.272 361 G C 0.194 175.112 174.900 0.031 0.000 0.764 361 G CA 0.012 45.111 45.100 -0.003 0.000 2.029 361 G HN -0.124 nan 8.290 nan 0.000 0.587 362 K N 0.433 120.855 120.400 0.037 0.000 2.480 362 K HA 0.340 4.643 4.320 -0.028 0.000 0.258 362 K C -0.516 176.175 176.600 0.150 0.000 0.990 362 K CA -0.971 55.389 56.287 0.123 0.000 0.857 362 K CB 2.024 34.588 32.500 0.106 0.000 1.384 362 K HN 0.452 nan 8.250 nan 0.000 0.446 363 Y N -1.397 118.880 120.300 -0.038 0.000 2.729 363 Y HA 0.411 4.944 4.550 -0.028 0.000 0.266 363 Y C -0.290 175.582 175.900 -0.048 0.000 1.064 363 Y CA -0.568 57.483 58.100 -0.082 0.000 1.251 363 Y CB 0.843 39.252 38.460 -0.086 0.000 1.379 363 Y HN 0.155 nan 8.280 nan 0.000 0.569 364 I N 3.270 123.650 120.570 -0.316 0.000 2.378 364 I HA 0.294 4.448 4.170 -0.028 0.000 0.291 364 I C 0.534 176.628 176.117 -0.038 0.000 0.992 364 I CA -0.658 60.469 61.300 -0.287 0.000 1.154 364 I CB 1.572 39.368 38.000 -0.339 0.000 1.315 364 I HN 0.320 nan 8.210 nan 0.000 0.448 365 T N 1.869 116.415 114.554 -0.013 0.000 2.824 365 T HA 0.269 4.602 4.350 -0.028 0.000 0.277 365 T C 1.154 175.907 174.700 0.088 0.000 0.975 365 T CA -0.534 61.611 62.100 0.075 0.000 0.966 365 T CB 1.558 70.458 68.868 0.053 0.000 1.054 365 T HN 0.643 nan 8.240 nan 0.000 0.533 366 K N 0.189 120.616 120.400 0.044 0.000 2.113 366 K HA -0.152 4.151 4.320 -0.028 0.000 0.208 366 K C 2.359 178.856 176.600 -0.173 0.000 1.047 366 K CA 1.766 57.908 56.287 -0.241 0.000 0.928 366 K CB -0.513 31.725 32.500 -0.438 0.000 0.716 366 K HN 0.732 nan 8.250 nan 0.000 0.446 367 S N -1.449 114.200 115.700 -0.086 0.000 2.515 367 S HA 0.055 4.509 4.470 -0.028 0.000 0.231 367 S C 1.430 176.005 174.600 -0.042 0.000 0.987 367 S CA 0.768 58.930 58.200 -0.063 0.000 0.936 367 S CB 0.141 63.316 63.200 -0.041 0.000 0.766 367 S HN 0.561 nan 8.310 nan 0.000 0.528 368 G N 0.594 109.375 108.800 -0.032 0.000 2.194 368 G HA2 -0.093 3.850 3.960 -0.028 0.000 0.236 368 G HA3 -0.093 3.850 3.960 -0.028 0.000 0.236 368 G C 0.252 175.113 174.900 -0.065 0.000 0.987 368 G CA -0.061 45.015 45.100 -0.040 0.000 0.635 368 G HN 1.296 nan 8.290 nan 0.000 0.520 369 A N 0.444 123.233 122.820 -0.052 0.000 2.371 369 A HA 0.683 4.986 4.320 -0.028 0.000 0.257 369 A C 0.825 178.355 177.584 -0.090 0.000 1.089 369 A CA 0.258 52.262 52.037 -0.055 0.000 0.794 369 A CB 0.338 19.321 19.000 -0.028 0.000 1.029 369 A HN 0.613 nan 8.150 nan 0.000 0.488 370 R N 1.230 121.670 120.500 -0.099 0.000 2.543 370 R HA 0.302 4.625 4.340 -0.028 0.000 0.277 370 R C 0.218 176.456 176.300 -0.103 0.000 1.074 370 R CA -0.050 55.974 56.100 -0.125 0.000 1.076 370 R CB 0.318 30.588 30.300 -0.050 0.000 0.993 370 R HN 0.751 nan 8.270 nan 0.000 0.459 371 V N 1.391 121.209 119.914 -0.160 0.000 2.872 371 V HA 0.049 4.152 4.120 -0.028 0.000 0.307 371 V C 0.307 176.251 176.094 -0.250 0.000 1.072 371 V CA -0.121 61.981 62.300 -0.330 0.000 1.148 371 V CB 1.117 32.551 31.823 -0.648 0.000 0.954 371 V HN 0.948 nan 8.190 nan 0.000 0.490 372 D N 1.318 121.582 120.400 -0.226 0.000 2.788 372 D HA 0.246 4.869 4.640 -0.028 0.000 0.289 372 D C -0.065 176.237 176.300 0.003 0.000 1.340 372 D CA -0.014 53.947 54.000 -0.065 0.000 0.831 372 D CB -0.518 40.299 40.800 0.029 0.000 1.103 372 D HN 1.053 nan 8.370 nan 0.000 0.476 373 H N -3.613 115.437 119.070 -0.033 0.000 2.990 373 H HA 0.507 5.046 4.556 -0.028 0.000 0.336 373 H C -0.635 174.617 175.328 -0.126 0.000 1.306 373 H CA -1.027 54.992 56.048 -0.048 0.000 1.118 373 H CB 0.427 30.150 29.762 -0.065 0.000 1.856 373 H HN -0.296 nan 8.280 nan 0.000 0.538 374 Q N 0.803 120.619 119.800 0.027 0.000 2.392 374 Q HA 0.275 4.598 4.340 -0.028 0.000 0.262 374 Q C 0.316 176.036 176.000 -0.467 0.000 1.003 374 Q CA 0.696 56.413 55.803 -0.144 0.000 0.888 374 Q CB 1.530 30.240 28.738 -0.046 0.000 1.260 374 Q HN 0.983 nan 8.270 nan 0.000 0.435 375 T N -2.361 111.772 114.554 -0.701 0.000 2.628 375 T HA 0.543 4.876 4.350 -0.028 0.000 0.223 375 T C 0.594 174.614 174.700 -1.133 0.000 0.959 375 T CA -0.235 60.979 62.100 -1.475 0.000 1.113 375 T CB -0.380 67.993 68.868 -0.825 0.000 2.140 375 T HN 0.576 nan 8.240 nan 0.000 0.516 376 G N 3.084 111.488 108.800 -0.660 0.000 2.391 376 G HA2 0.464 4.407 3.960 -0.028 0.000 0.234 376 G HA3 0.464 4.407 3.960 -0.028 0.000 0.234 376 G C -2.247 172.644 174.900 -0.016 0.000 1.284 376 G CA -0.686 44.352 45.100 -0.103 0.000 0.873 376 G HN 0.684 nan 8.290 nan 0.000 0.549 377 P HA 0.355 nan 4.420 nan 0.000 0.280 377 P C -0.208 177.169 177.300 0.128 0.000 1.272 377 P CA -0.734 62.448 63.100 0.137 0.000 0.819 377 P CB 1.399 33.234 31.700 0.226 0.000 1.122 378 I N 0.640 121.293 120.570 0.137 0.000 2.396 378 I HA 0.106 4.259 4.170 -0.028 0.000 0.289 378 I C 0.305 176.587 176.117 0.274 0.000 1.056 378 I CA -0.405 60.983 61.300 0.146 0.000 1.365 378 I CB 0.672 38.722 38.000 0.084 0.000 1.407 378 I HN -0.027 nan 8.210 nan 0.000 0.509 379 V N 7.540 127.595 119.914 0.234 0.000 2.481 379 V HA 0.489 4.592 4.120 -0.028 0.000 0.286 379 V C -0.320 175.951 176.094 0.295 0.000 1.042 379 V CA -0.283 62.164 62.300 0.246 0.000 0.928 379 V CB 1.200 33.114 31.823 0.152 0.000 0.986 379 V HN 0.828 nan 8.190 nan 0.000 0.462 380 W N 2.714 124.011 121.300 -0.005 0.000 2.959 380 W HA 0.822 5.461 4.660 -0.034 0.000 0.358 380 W C -0.312 176.162 176.519 -0.075 0.000 1.228 380 W CA -0.591 56.716 57.345 -0.063 0.000 1.183 380 W CB 1.231 30.618 29.460 -0.122 0.000 1.467 380 W HN 1.063 nan 8.180 nan 0.000 0.578 381 G N 0.805 109.576 108.800 -0.049 0.000 2.350 381 G HA2 0.353 4.297 3.960 -0.028 0.000 0.305 381 G HA3 0.353 4.297 3.960 -0.028 0.000 0.305 381 G C -2.001 172.943 174.900 0.072 0.000 1.479 381 G CA -0.895 44.064 45.100 -0.235 0.000 0.949 381 G HN 0.539 nan 8.290 nan 0.000 0.651 382 E N -0.323 120.017 120.200 0.234 0.000 2.393 382 E HA 0.556 4.889 4.350 -0.028 0.000 0.273 382 E C -2.662 174.055 176.600 0.195 0.000 0.918 382 E CA -1.511 55.053 56.400 0.274 0.000 0.773 382 E CB 2.491 32.438 29.700 0.412 0.000 1.275 382 E HN 0.269 nan 8.360 nan 0.000 0.451 383 P HA 0.099 nan 4.420 nan 0.000 0.268 383 P C -0.057 177.127 177.300 -0.193 0.000 1.205 383 P CA 0.039 63.141 63.100 0.002 0.000 0.771 383 P CB 0.459 32.177 31.700 0.030 0.000 0.858 384 G N 0.657 109.133 108.800 -0.541 0.000 2.476 384 G HA2 0.323 4.267 3.960 -0.028 0.000 0.269 384 G HA3 0.323 4.267 3.960 -0.028 0.000 0.269 384 G C 0.934 175.401 174.900 -0.721 0.000 1.195 384 G CA -0.293 44.117 45.100 -1.150 0.000 0.843 384 G HN 0.518 nan 8.290 nan 0.000 0.545 385 T N -0.959 113.341 114.554 -0.424 0.000 3.129 385 T HA -0.036 4.297 4.350 -0.028 0.000 0.251 385 T C 1.700 176.245 174.700 -0.258 0.000 1.117 385 T CA 0.434 62.328 62.100 -0.344 0.000 1.034 385 T CB -0.156 68.692 68.868 -0.034 0.000 0.968 385 T HN 0.389 nan 8.240 nan 0.000 0.526 386 N N 2.350 120.911 118.700 -0.231 0.000 2.094 386 N HA -0.030 4.693 4.740 -0.028 0.000 0.191 386 N C 2.160 177.501 175.510 -0.282 0.000 1.023 386 N CA 1.627 54.577 53.050 -0.166 0.000 0.857 386 N CB -0.951 37.462 38.487 -0.123 0.000 1.013 386 N HN 0.570 nan 8.380 nan 0.000 0.426 387 G N 0.611 109.104 108.800 -0.512 0.000 2.475 387 G HA2 -0.315 3.628 3.960 -0.028 0.000 0.220 387 G HA3 -0.315 3.628 3.960 -0.028 0.000 0.220 387 G C 1.301 175.399 174.900 -1.336 0.000 1.125 387 G CA 0.713 45.170 45.100 -1.072 0.000 0.755 387 G HN 0.397 nan 8.290 nan 0.000 0.565 388 Q N -0.580 118.407 119.800 -1.356 0.000 2.297 388 Q HA -0.090 4.233 4.340 -0.028 0.000 0.208 388 Q C 1.834 177.478 176.000 -0.595 0.000 0.981 388 Q CA 1.073 56.237 55.803 -1.065 0.000 0.876 388 Q CB -0.106 28.226 28.738 -0.677 0.000 0.921 388 Q HN 0.669 nan 8.270 nan 0.000 0.446 389 H N -2.180 116.677 119.070 -0.356 0.000 2.551 389 H HA 0.327 4.881 4.556 -0.004 0.000 0.271 389 H C 1.026 176.276 175.328 -0.130 0.000 0.984 389 H CA 0.673 56.614 56.048 -0.179 0.000 1.164 389 H CB 0.857 30.531 29.762 -0.147 0.000 1.437 389 H HN 0.266 nan 8.280 nan 0.000 0.550 390 A N 0.457 123.209 122.820 -0.114 0.000 1.921 390 A HA 0.125 4.429 4.320 -0.028 0.000 0.202 390 A C 1.109 178.764 177.584 0.120 0.000 1.721 390 A CA 0.053 52.078 52.037 -0.019 0.000 1.025 390 A CB -0.081 18.905 19.000 -0.022 0.000 1.060 390 A HN 0.233 nan 8.150 nan 0.000 0.535 391 F N -4.159 115.937 119.950 0.244 0.000 2.871 391 F HA 0.458 4.978 4.527 -0.012 0.000 0.344 391 F C 1.141 177.186 175.800 0.408 0.000 1.078 391 F CA -0.670 57.510 58.000 0.299 0.000 1.149 391 F CB -0.062 39.145 39.000 0.344 0.000 1.087 391 F HN 0.027 nan 8.300 nan 0.000 0.557 392 Y N 1.917 122.229 120.300 0.021 0.000 2.403 392 Y HA -0.128 4.405 4.550 -0.030 0.000 0.291 392 Y C 2.665 178.741 175.900 0.293 0.000 1.143 392 Y CA 1.205 59.418 58.100 0.189 0.000 1.257 392 Y CB -0.935 37.614 38.460 0.148 0.000 0.984 392 Y HN 0.316 nan 8.280 nan 0.000 0.550 393 Q N 0.739 120.758 119.800 0.364 0.000 2.077 393 Q HA -0.223 4.101 4.340 -0.028 0.000 0.206 393 Q C 2.196 178.341 176.000 0.242 0.000 0.989 393 Q CA 2.006 57.971 55.803 0.270 0.000 0.853 393 Q CB -0.790 28.050 28.738 0.170 0.000 0.907 393 Q HN 0.611 nan 8.270 nan 0.000 0.418 394 L N -0.733 120.636 121.223 0.244 0.000 2.109 394 L HA -0.013 4.310 4.340 -0.028 0.000 0.207 394 L C 2.147 179.118 176.870 0.167 0.000 1.086 394 L CA 0.928 55.876 54.840 0.180 0.000 0.760 394 L CB -0.148 42.011 42.059 0.168 0.000 0.910 394 L HN 0.340 nan 8.230 nan 0.000 0.437 395 I N -0.919 119.773 120.570 0.203 0.000 2.226 395 I HA -0.316 3.837 4.170 -0.028 0.000 0.245 395 I C 2.370 178.489 176.117 0.003 0.000 1.100 395 I CA 1.092 62.434 61.300 0.070 0.000 1.374 395 I CB -0.686 37.288 38.000 -0.042 0.000 1.057 395 I HN 0.363 nan 8.210 nan 0.000 0.413 396 H N 0.009 119.169 119.070 0.150 0.000 2.403 396 H HA -0.001 4.558 4.556 0.005 0.000 0.298 396 H C 1.407 176.762 175.328 0.045 0.000 1.059 396 H CA 1.215 57.367 56.048 0.174 0.000 1.363 396 H CB 0.305 30.275 29.762 0.347 0.000 1.410 396 H HN 0.408 nan 8.280 nan 0.000 0.528 397 Q N -0.118 119.746 119.800 0.107 0.000 2.086 397 Q HA 0.232 4.555 4.340 -0.028 0.000 0.220 397 Q C 0.530 176.525 176.000 -0.009 0.000 0.792 397 Q CA -0.344 55.433 55.803 -0.045 0.000 1.062 397 Q CB 1.515 30.148 28.738 -0.175 0.000 1.198 397 Q HN 0.276 nan 8.270 nan 0.000 0.466 398 G N -0.628 108.192 108.800 0.034 0.000 2.531 398 G HA2 0.210 4.153 3.960 -0.028 0.000 0.281 398 G HA3 0.210 4.153 3.960 -0.028 0.000 0.281 398 G C 0.546 175.456 174.900 0.017 0.000 1.382 398 G CA 0.185 45.302 45.100 0.028 0.000 1.045 398 G HN 0.216 nan 8.290 nan 0.000 0.533 399 T N -2.636 111.927 114.554 0.016 0.000 3.174 399 T HA 0.399 4.733 4.350 -0.028 0.000 0.269 399 T C 0.302 175.015 174.700 0.022 0.000 1.017 399 T CA -0.217 61.892 62.100 0.015 0.000 0.899 399 T CB 0.131 69.004 68.868 0.009 0.000 1.077 399 T HN 0.185 nan 8.240 nan 0.000 0.552 400 K N 1.414 121.829 120.400 0.026 0.000 2.207 400 K HA 0.593 4.896 4.320 -0.028 0.000 0.255 400 K C -0.748 175.869 176.600 0.028 0.000 0.941 400 K CA -0.655 55.650 56.287 0.030 0.000 0.825 400 K CB 2.026 34.544 32.500 0.029 0.000 1.119 400 K HN 0.209 nan 8.250 nan 0.000 0.430 401 M N 4.578 124.192 119.600 0.024 0.000 2.108 401 M HA 0.396 4.859 4.480 -0.028 0.000 0.354 401 M C -1.261 175.027 176.300 -0.019 0.000 1.229 401 M CA -0.195 55.093 55.300 -0.020 0.000 1.081 401 M CB 0.281 32.861 32.600 -0.034 0.000 1.606 401 M HN 0.551 nan 8.290 nan 0.000 0.467 402 I N 7.860 128.401 120.570 -0.049 0.000 2.521 402 I HA 0.352 4.506 4.170 -0.028 0.000 0.277 402 I C -2.268 173.769 176.117 -0.134 0.000 1.054 402 I CA -1.925 59.369 61.300 -0.010 0.000 1.117 402 I CB 1.397 39.464 38.000 0.110 0.000 1.217 402 I HN 0.476 nan 8.210 nan 0.000 0.469 403 P HA 0.067 nan 4.420 nan 0.000 0.264 403 P C -0.860 176.274 177.300 -0.277 0.000 1.193 403 P CA -0.041 62.897 63.100 -0.270 0.000 0.763 403 P CB 0.401 32.003 31.700 -0.162 0.000 0.810 404 C N 3.068 122.252 119.300 -0.193 0.000 2.498 404 C HA 0.383 4.826 4.460 -0.028 0.000 0.316 404 C C -0.369 174.619 174.990 -0.002 0.000 1.209 404 C CA -0.426 58.469 59.018 -0.204 0.000 1.518 404 C CB 1.407 29.123 27.740 -0.040 0.000 2.147 404 C HN 0.497 nan 8.230 nan 0.000 0.483 405 D N 1.897 122.271 120.400 -0.044 0.000 2.329 405 D HA 0.447 5.071 4.640 -0.028 0.000 0.232 405 D C -0.705 175.728 176.300 0.220 0.000 1.088 405 D CA 0.012 54.146 54.000 0.224 0.000 0.835 405 D CB 0.666 41.684 40.800 0.365 0.000 1.078 405 D HN 0.255 nan 8.370 nan 0.000 0.495 406 F N 2.045 122.071 119.950 0.126 0.000 2.410 406 F HA 0.407 4.913 4.527 -0.036 0.000 0.349 406 F C 0.052 176.138 175.800 0.477 0.000 1.117 406 F CA -0.641 57.465 58.000 0.178 0.000 1.104 406 F CB 0.786 39.601 39.000 -0.308 0.000 1.122 406 F HN 0.054 nan 8.300 nan 0.000 0.483 407 L N 5.254 126.885 121.223 0.679 0.000 2.381 407 L HA 0.709 5.032 4.340 -0.028 0.000 0.268 407 L C -0.822 176.218 176.870 0.283 0.000 0.997 407 L CA -0.433 54.728 54.840 0.537 0.000 0.818 407 L CB 2.333 44.661 42.059 0.449 0.000 1.310 407 L HN 0.560 nan 8.230 nan 0.000 0.416 408 I N 2.988 123.381 120.570 -0.295 0.000 2.785 408 I HA 0.436 4.589 4.170 -0.028 0.000 0.293 408 I C -2.750 172.647 176.117 -1.201 0.000 1.446 408 I CA -1.589 59.343 61.300 -0.613 0.000 1.028 408 I CB 3.436 40.870 38.000 -0.943 0.000 1.349 408 I HN 0.389 nan 8.210 nan 0.000 0.438 409 P HA 0.157 nan 4.420 nan 0.000 0.285 409 P C 0.537 177.721 177.300 -0.193 0.000 1.259 409 P CA -0.168 62.603 63.100 -0.549 0.000 0.794 409 P CB 1.910 33.595 31.700 -0.024 0.000 0.940 410 V N 2.637 122.453 119.914 -0.164 0.000 2.295 410 V HA -0.190 3.914 4.120 -0.028 0.000 0.246 410 V C 1.295 177.450 176.094 0.101 0.000 1.049 410 V CA 1.823 64.107 62.300 -0.027 0.000 1.024 410 V CB -0.922 30.872 31.823 -0.049 0.000 0.648 410 V HN 0.593 nan 8.190 nan 0.000 0.447 411 Q N -0.091 119.712 119.800 0.005 0.000 2.257 411 Q HA 0.382 4.706 4.340 -0.028 0.000 0.255 411 Q C -0.069 175.791 176.000 -0.234 0.000 0.920 411 Q CA -0.108 55.644 55.803 -0.084 0.000 0.927 411 Q CB 1.772 30.489 28.738 -0.035 0.000 1.229 411 Q HN 0.355 nan 8.270 nan 0.000 0.433 412 T N 0.975 115.225 114.554 -0.506 0.000 2.913 412 T HA 0.055 4.388 4.350 -0.028 0.000 0.287 412 T C 0.988 175.558 174.700 -0.218 0.000 1.008 412 T CA -0.428 61.383 62.100 -0.481 0.000 1.067 412 T CB 0.873 69.301 68.868 -0.734 0.000 0.996 412 T HN 0.507 nan 8.240 nan 0.000 0.513 413 Q N 1.591 121.310 119.800 -0.136 0.000 2.369 413 Q HA 0.002 4.325 4.340 -0.028 0.000 0.206 413 Q C -0.018 175.654 176.000 -0.547 0.000 0.963 413 Q CA 1.076 56.713 55.803 -0.278 0.000 0.894 413 Q CB 0.092 28.716 28.738 -0.189 0.000 0.965 413 Q HN 0.652 nan 8.270 nan 0.000 0.475 414 H N 0.362 119.398 119.070 -0.058 0.000 2.488 414 H HA 0.195 4.734 4.556 -0.028 0.000 0.237 414 H C -2.111 173.165 175.328 -0.087 0.000 1.395 414 H CA -1.663 54.343 56.048 -0.069 0.000 1.491 414 H CB 1.108 30.827 29.762 -0.073 0.000 1.567 414 H HN 0.023 nan 8.280 nan 0.000 0.508 415 P HA 0.060 nan 4.420 nan 0.000 0.228 415 P C 0.776 178.084 177.300 0.013 0.000 1.748 415 P CA -0.186 62.910 63.100 -0.007 0.000 0.909 415 P CB -0.863 30.821 31.700 -0.028 0.000 1.882 416 I N -3.075 117.496 120.570 0.000 0.000 2.938 416 I HA 0.177 4.331 4.170 -0.028 0.000 0.285 416 I C 0.749 176.885 176.117 0.032 0.000 1.182 416 I CA -0.593 60.693 61.300 -0.024 0.000 1.388 416 I CB -0.011 37.910 38.000 -0.131 0.000 1.390 416 I HN -0.014 nan 8.210 nan 0.000 0.600 417 R N 2.348 122.870 120.500 0.038 0.000 3.416 417 R HA -0.215 4.108 4.340 -0.028 0.000 0.263 417 R C 0.054 176.394 176.300 0.068 0.000 1.053 417 R CA 0.982 57.125 56.100 0.073 0.000 0.705 417 R CB -2.044 28.343 30.300 0.145 0.000 1.124 417 R HN 0.906 nan 8.270 nan 0.000 0.444 418 K N -1.395 119.031 120.400 0.044 0.000 3.016 418 K HA -0.282 4.022 4.320 -0.028 0.000 0.262 418 K C 0.860 177.491 176.600 0.050 0.000 1.043 418 K CA 1.095 57.404 56.287 0.037 0.000 0.761 418 K CB -1.548 30.968 32.500 0.028 0.000 1.230 418 K HN 0.924 nan 8.250 nan 0.000 0.485 419 G N -0.412 108.430 108.800 0.070 0.000 2.157 419 G HA2 -0.339 3.604 3.960 -0.028 0.000 0.248 419 G HA3 -0.339 3.604 3.960 -0.028 0.000 0.248 419 G C 0.605 175.582 174.900 0.128 0.000 0.979 419 G CA 0.308 45.467 45.100 0.098 0.000 0.650 419 G HN 0.265 nan 8.290 nan 0.000 0.529 420 L N 0.501 121.800 121.223 0.128 0.000 2.012 420 L HA 0.014 4.337 4.340 -0.028 0.000 0.210 420 L C 2.484 179.419 176.870 0.108 0.000 1.073 420 L CA 3.013 57.913 54.840 0.100 0.000 0.748 420 L CB -0.629 41.479 42.059 0.082 0.000 0.891 420 L HN 0.495 nan 8.230 nan 0.000 0.431 421 H N -2.103 117.000 119.070 0.054 0.000 2.353 421 H HA -0.191 4.350 4.556 -0.024 0.000 0.300 421 H C 2.112 177.499 175.328 0.098 0.000 1.090 421 H CA 1.824 57.908 56.048 0.061 0.000 1.327 421 H CB -0.010 29.786 29.762 0.056 0.000 1.383 421 H HN 0.509 nan 8.280 nan 0.000 0.508 422 H N 1.124 120.279 119.070 0.142 0.000 2.389 422 H HA -0.046 4.495 4.556 -0.025 0.000 0.299 422 H C 2.405 177.760 175.328 0.046 0.000 1.081 422 H CA 1.368 57.463 56.048 0.078 0.000 1.345 422 H CB 0.154 29.946 29.762 0.051 0.000 1.393 422 H HN 0.151 nan 8.280 nan 0.000 0.520 423 K N 0.278 120.710 120.400 0.054 0.000 2.032 423 K HA -0.146 4.157 4.320 -0.028 0.000 0.209 423 K C 2.020 178.596 176.600 -0.040 0.000 1.048 423 K CA 1.964 58.243 56.287 -0.014 0.000 0.927 423 K CB -0.221 32.287 32.500 0.013 0.000 0.712 423 K HN 0.321 nan 8.250 nan 0.000 0.441 424 I N 1.025 121.584 120.570 -0.018 0.000 2.226 424 I HA -0.275 3.879 4.170 -0.028 0.000 0.245 424 I C 2.397 178.519 176.117 0.009 0.000 1.100 424 I CA 0.539 61.829 61.300 -0.017 0.000 1.374 424 I CB -0.223 37.752 38.000 -0.041 0.000 1.057 424 I HN 0.209 nan 8.210 nan 0.000 0.413 425 L N 0.700 121.926 121.223 0.005 0.000 2.012 425 L HA -0.205 4.118 4.340 -0.028 0.000 0.210 425 L C 2.339 179.227 176.870 0.030 0.000 1.073 425 L CA 1.887 56.762 54.840 0.058 0.000 0.748 425 L CB -0.469 41.611 42.059 0.036 0.000 0.891 425 L HN 0.120 nan 8.230 nan 0.000 0.431 426 L N -0.802 120.317 121.223 -0.173 0.000 2.046 426 L HA -0.217 4.106 4.340 -0.028 0.000 0.208 426 L C 2.668 179.532 176.870 -0.010 0.000 1.077 426 L CA 1.300 56.042 54.840 -0.164 0.000 0.747 426 L CB -0.900 41.006 42.059 -0.255 0.000 0.896 426 L HN 0.390 nan 8.230 nan 0.000 0.432 427 A N -0.064 122.746 122.820 -0.016 0.000 1.908 427 A HA -0.229 4.074 4.320 -0.028 0.000 0.218 427 A C 2.116 179.715 177.584 0.025 0.000 1.181 427 A CA 1.951 53.986 52.037 -0.004 0.000 0.627 427 A CB -0.634 18.356 19.000 -0.016 0.000 0.818 427 A HN 0.479 nan 8.150 nan 0.000 0.445 428 N N -1.252 117.497 118.700 0.082 0.000 2.142 428 N HA -0.144 4.579 4.740 -0.028 0.000 0.186 428 N C 1.621 177.198 175.510 0.112 0.000 1.023 428 N CA 1.582 54.717 53.050 0.142 0.000 0.852 428 N CB -0.408 38.235 38.487 0.261 0.000 0.998 428 N HN 0.559 nan 8.380 nan 0.000 0.424 429 F N 2.161 122.019 119.950 -0.154 0.000 2.091 429 F HA -0.174 4.337 4.527 -0.027 0.000 0.299 429 F C 2.131 177.732 175.800 -0.331 0.000 1.103 429 F CA 1.322 59.013 58.000 -0.516 0.000 1.228 429 F CB -0.275 38.417 39.000 -0.513 0.000 0.984 429 F HN -0.069 nan 8.300 nan 0.000 0.477 430 L N -0.226 120.969 121.223 -0.047 0.000 2.072 430 L HA -0.093 4.231 4.340 -0.028 0.000 0.205 430 L C 2.816 179.549 176.870 -0.230 0.000 1.079 430 L CA 1.046 55.801 54.840 -0.142 0.000 0.752 430 L CB -1.165 40.880 42.059 -0.025 0.000 0.906 430 L HN 0.212 nan 8.230 nan 0.000 0.436 431 A N -0.866 121.867 122.820 -0.145 0.000 1.972 431 A HA -0.190 4.113 4.320 -0.028 0.000 0.219 431 A C 2.282 179.780 177.584 -0.143 0.000 1.169 431 A CA 1.196 53.156 52.037 -0.129 0.000 0.635 431 A CB -0.303 18.652 19.000 -0.074 0.000 0.810 431 A HN 0.373 nan 8.150 nan 0.000 0.446 432 Q N -0.383 119.329 119.800 -0.147 0.000 2.046 432 Q HA -0.130 4.194 4.340 -0.028 0.000 0.200 432 Q C 2.462 178.279 176.000 -0.305 0.000 0.975 432 Q CA 2.231 57.995 55.803 -0.064 0.000 0.836 432 Q CB -0.922 27.947 28.738 0.218 0.000 0.896 432 Q HN 0.871 nan 8.270 nan 0.000 0.428 433 T N -1.564 112.588 114.554 -0.670 0.000 2.821 433 T HA -0.131 4.202 4.350 -0.028 0.000 0.267 433 T C 1.714 176.192 174.700 -0.370 0.000 1.046 433 T CA 1.346 63.040 62.100 -0.676 0.000 1.139 433 T CB -0.105 68.258 68.868 -0.842 0.000 0.871 433 T HN 0.325 nan 8.240 nan 0.000 0.454 434 E N 1.493 121.504 120.200 -0.314 0.000 2.051 434 E HA -0.115 4.218 4.350 -0.028 0.000 0.192 434 E C 2.453 178.951 176.600 -0.171 0.000 0.991 434 E CA 1.118 57.373 56.400 -0.242 0.000 0.799 434 E CB -0.454 29.116 29.700 -0.218 0.000 0.748 434 E HN 0.655 nan 8.360 nan 0.000 0.449 435 A N 0.959 123.705 122.820 -0.123 0.000 1.898 435 A HA -0.125 4.179 4.320 -0.028 0.000 0.216 435 A C 2.210 179.825 177.584 0.052 0.000 1.181 435 A CA 0.994 53.000 52.037 -0.052 0.000 0.620 435 A CB -0.642 18.338 19.000 -0.033 0.000 0.819 435 A HN 0.303 nan 8.150 nan 0.000 0.442 436 L N -1.190 120.053 121.223 0.033 0.000 2.079 436 L HA -0.221 4.103 4.340 -0.028 0.000 0.210 436 L C 2.812 179.666 176.870 -0.027 0.000 1.081 436 L CA 1.914 56.738 54.840 -0.026 0.000 0.752 436 L CB -0.377 41.571 42.059 -0.185 0.000 0.896 436 L HN 0.653 nan 8.230 nan 0.000 0.433 437 M N -0.419 119.137 119.600 -0.073 0.000 2.098 437 M HA -0.181 4.283 4.480 -0.028 0.000 0.262 437 M C 2.194 178.480 176.300 -0.025 0.000 1.072 437 M CA 1.799 57.066 55.300 -0.055 0.000 1.133 437 M CB 0.031 32.558 32.600 -0.123 0.000 1.344 437 M HN -0.044 nan 8.290 nan 0.000 0.414 438 K N 0.390 120.760 120.400 -0.050 0.000 2.137 438 K HA 0.172 4.475 4.320 -0.028 0.000 0.202 438 K C 1.156 177.761 176.600 0.008 0.000 1.052 438 K CA 0.586 56.851 56.287 -0.037 0.000 0.961 438 K CB -0.228 32.224 32.500 -0.080 0.000 0.741 438 K HN 0.655 nan 8.250 nan 0.000 0.452 439 G N 2.075 110.895 108.800 0.033 0.000 2.601 439 G HA2 -0.332 3.612 3.960 -0.028 0.000 0.261 439 G HA3 -0.332 3.612 3.960 -0.028 0.000 0.261 439 G C -0.611 174.295 174.900 0.009 0.000 1.289 439 G CA 0.019 45.179 45.100 0.101 0.000 0.920 439 G HN 0.275 nan 8.290 nan 0.000 0.571 440 K N -0.523 119.936 120.400 0.098 0.000 2.535 440 K HA 0.584 4.887 4.320 -0.028 0.000 0.250 440 K C -0.012 176.645 176.600 0.095 0.000 0.948 440 K CA -0.846 55.468 56.287 0.044 0.000 0.796 440 K CB 0.955 33.455 32.500 -0.001 0.000 1.216 440 K HN 0.547 nan 8.250 nan 0.000 0.432 441 L N 5.508 126.760 121.223 0.049 0.000 2.436 441 L HA 0.257 4.580 4.340 -0.028 0.000 0.265 441 L C -1.557 175.342 176.870 0.047 0.000 1.168 441 L CA -1.992 52.876 54.840 0.046 0.000 0.815 441 L CB 0.643 42.718 42.059 0.027 0.000 1.109 441 L HN 0.557 nan 8.230 nan 0.000 0.462 442 P HA -0.225 nan 4.420 nan 0.000 0.216 442 P C 1.172 178.489 177.300 0.028 0.000 1.153 442 P CA 1.243 64.364 63.100 0.035 0.000 0.858 442 P CB 0.022 31.737 31.700 0.026 0.000 0.789 443 E N 0.507 120.719 120.200 0.021 0.000 2.153 443 E HA -0.216 4.117 4.350 -0.028 0.000 0.194 443 E C 1.606 178.214 176.600 0.012 0.000 0.988 443 E CA 1.353 57.761 56.400 0.014 0.000 0.811 443 E CB -0.912 28.794 29.700 0.010 0.000 0.746 443 E HN 0.393 nan 8.360 nan 0.000 0.466 444 E N 1.219 121.426 120.200 0.012 0.000 2.046 444 E HA -0.016 4.317 4.350 -0.028 0.000 0.190 444 E C 2.203 178.810 176.600 0.011 0.000 0.982 444 E CA 1.010 57.412 56.400 0.004 0.000 0.800 444 E CB -0.144 29.553 29.700 -0.005 0.000 0.756 444 E HN 0.376 nan 8.360 nan 0.000 0.449 445 A N 1.710 124.547 122.820 0.029 0.000 1.933 445 A HA -0.198 4.106 4.320 -0.028 0.000 0.218 445 A C 2.114 179.718 177.584 0.032 0.000 1.175 445 A CA 1.466 53.528 52.037 0.041 0.000 0.628 445 A CB -0.458 18.587 19.000 0.074 0.000 0.814 445 A HN 0.082 nan 8.150 nan 0.000 0.444 446 R N 0.038 120.554 120.500 0.027 0.000 2.073 446 R HA -0.148 4.176 4.340 -0.028 0.000 0.234 446 R C 2.020 178.329 176.300 0.015 0.000 1.134 446 R CA 1.871 57.984 56.100 0.022 0.000 0.952 446 R CB -0.272 30.039 30.300 0.018 0.000 0.850 446 R HN 0.490 nan 8.270 nan 0.000 0.433 447 K N 0.239 120.645 120.400 0.010 0.000 2.097 447 K HA -0.158 4.146 4.320 -0.028 0.000 0.206 447 K C 2.039 178.641 176.600 0.004 0.000 1.049 447 K CA 1.837 58.127 56.287 0.005 0.000 0.933 447 K CB -0.033 32.468 32.500 0.001 0.000 0.717 447 K HN 0.391 nan 8.250 nan 0.000 0.442 448 E N 0.507 120.710 120.200 0.005 0.000 2.072 448 E HA -0.171 4.162 4.350 -0.028 0.000 0.191 448 E C 1.887 178.492 176.600 0.008 0.000 0.985 448 E CA 0.738 57.140 56.400 0.003 0.000 0.801 448 E CB 0.031 29.734 29.700 0.003 0.000 0.750 448 E HN 0.053 nan 8.360 nan 0.000 0.452 449 L N 1.210 122.441 121.223 0.015 0.000 2.083 449 L HA -0.184 4.140 4.340 -0.028 0.000 0.209 449 L C 2.319 179.195 176.870 0.010 0.000 1.083 449 L CA 1.611 56.461 54.840 0.016 0.000 0.752 449 L CB -0.857 41.216 42.059 0.023 0.000 0.899 449 L HN 0.130 nan 8.230 nan 0.000 0.433 450 Q N -0.848 118.957 119.800 0.009 0.000 2.084 450 Q HA -0.101 4.222 4.340 -0.028 0.000 0.202 450 Q C 2.236 178.238 176.000 0.003 0.000 0.978 450 Q CA 1.758 57.565 55.803 0.006 0.000 0.844 450 Q CB -0.233 28.508 28.738 0.005 0.000 0.898 450 Q HN 0.525 nan 8.270 nan 0.000 0.426 451 A N 0.287 123.108 122.820 0.001 0.000 2.066 451 A HA 0.063 4.366 4.320 -0.028 0.000 0.218 451 A C 2.037 179.620 177.584 -0.001 0.000 1.157 451 A CA 1.292 53.328 52.037 -0.001 0.000 0.670 451 A CB -0.271 18.727 19.000 -0.004 0.000 0.804 451 A HN 0.312 nan 8.150 nan 0.000 0.453 452 A N -1.480 121.340 122.820 0.000 0.000 2.235 452 A HA 0.405 4.709 4.320 -0.028 0.000 0.208 452 A C 1.691 179.275 177.584 0.000 0.000 1.172 452 A CA 1.114 53.151 52.037 0.000 0.000 0.786 452 A CB -0.927 18.075 19.000 0.002 0.000 0.804 452 A HN 1.821 nan 8.150 nan 0.000 0.479 453 G N -0.407 108.393 108.800 0.001 0.000 2.149 453 G HA2 -0.215 3.728 3.960 -0.028 0.000 0.235 453 G HA3 -0.215 3.728 3.960 -0.028 0.000 0.235 453 G C -0.031 174.870 174.900 0.002 0.000 1.018 453 G CA 0.178 45.279 45.100 0.001 0.000 0.728 453 G HN 0.390 nan 8.290 nan 0.000 0.508 454 K N 1.273 121.675 120.400 0.004 0.000 2.298 454 K HA 0.412 4.715 4.320 -0.028 0.000 0.280 454 K C 1.235 177.838 176.600 0.005 0.000 1.032 454 K CA 0.382 56.672 56.287 0.005 0.000 0.958 454 K CB 1.276 33.781 32.500 0.008 0.000 0.978 454 K HN 0.694 nan 8.250 nan 0.000 0.472 455 S N 2.322 118.025 115.700 0.004 0.000 2.573 455 S HA 0.086 4.539 4.470 -0.028 0.000 0.277 455 S C -1.675 172.929 174.600 0.007 0.000 1.346 455 S CA -0.938 57.265 58.200 0.005 0.000 1.034 455 S CB 0.665 63.867 63.200 0.004 0.000 0.879 455 S HN 0.287 nan 8.310 nan 0.000 0.528 456 P HA -0.160 nan 4.420 nan 0.000 0.217 456 P C 1.419 178.725 177.300 0.010 0.000 1.151 456 P CA 1.635 64.740 63.100 0.008 0.000 0.849 456 P CB 0.044 31.748 31.700 0.007 0.000 0.787 457 E N -0.594 119.612 120.200 0.009 0.000 2.047 457 E HA -0.193 4.140 4.350 -0.028 0.000 0.191 457 E C 1.497 178.105 176.600 0.014 0.000 0.987 457 E CA 1.324 57.730 56.400 0.011 0.000 0.799 457 E CB -0.396 29.309 29.700 0.008 0.000 0.752 457 E HN 0.086 nan 8.360 nan 0.000 0.449 458 D N 0.568 120.975 120.400 0.011 0.000 2.117 458 D HA -0.159 4.464 4.640 -0.028 0.000 0.198 458 D C 2.032 178.344 176.300 0.019 0.000 0.982 458 D CA 0.653 54.660 54.000 0.012 0.000 0.828 458 D CB -0.269 40.534 40.800 0.006 0.000 0.967 458 D HN 0.218 nan 8.370 nan 0.000 0.464 459 L N 0.869 122.103 121.223 0.019 0.000 2.012 459 L HA -0.188 4.135 4.340 -0.028 0.000 0.210 459 L C 2.196 179.084 176.870 0.032 0.000 1.073 459 L CA 1.607 56.461 54.840 0.024 0.000 0.748 459 L CB -0.097 41.973 42.059 0.018 0.000 0.891 459 L HN -0.025 nan 8.230 nan 0.000 0.431 460 E N -0.253 119.963 120.200 0.027 0.000 2.097 460 E HA -0.290 4.044 4.350 -0.028 0.000 0.196 460 E C 2.193 178.818 176.600 0.042 0.000 1.000 460 E CA 1.699 58.115 56.400 0.028 0.000 0.804 460 E CB 0.015 29.728 29.700 0.021 0.000 0.740 460 E HN 0.522 nan 8.360 nan 0.000 0.454 461 K N -0.038 120.391 120.400 0.048 0.000 2.103 461 K HA -0.100 4.204 4.320 -0.028 0.000 0.204 461 K C 2.032 178.715 176.600 0.138 0.000 1.052 461 K CA 0.479 56.811 56.287 0.075 0.000 0.945 461 K CB 0.027 32.559 32.500 0.052 0.000 0.722 461 K HN 0.023 nan 8.250 nan 0.000 0.443 462 L N 0.968 122.254 121.223 0.105 0.000 2.179 462 L HA -0.059 4.264 4.340 -0.028 0.000 0.208 462 L C 2.008 178.976 176.870 0.162 0.000 1.096 462 L CA 1.000 55.920 54.840 0.134 0.000 0.779 462 L CB -0.702 41.390 42.059 0.056 0.000 0.922 462 L HN 0.101 nan 8.230 nan 0.000 0.443 463 L N 1.356 122.637 121.223 0.097 0.000 1.978 463 L HA -0.186 4.137 4.340 -0.028 0.000 0.218 463 L C -0.502 176.398 176.870 0.050 0.000 1.075 463 L CA 2.461 57.341 54.840 0.067 0.000 0.767 463 L CB -1.825 40.259 42.059 0.041 0.000 0.890 463 L HN 0.206 nan 8.230 nan 0.000 0.434 464 P HA -0.175 nan 4.420 nan 0.000 0.220 464 P C 1.056 178.269 177.300 -0.144 0.000 1.148 464 P CA 1.784 64.830 63.100 -0.090 0.000 0.803 464 P CB -0.340 31.262 31.700 -0.165 0.000 0.782 465 H N -0.290 118.765 119.070 -0.026 0.000 2.491 465 H HA 0.034 4.571 4.556 -0.032 0.000 0.290 465 H C 1.653 176.946 175.328 -0.058 0.000 1.050 465 H CA 1.036 57.054 56.048 -0.050 0.000 1.309 465 H CB -0.004 29.741 29.762 -0.028 0.000 1.392 465 H HN 0.020 nan 8.280 nan 0.000 0.554 466 K N 0.440 120.907 120.400 0.111 0.000 2.374 466 K HA 0.168 4.472 4.320 -0.028 0.000 0.196 466 K C -0.084 176.651 176.600 0.225 0.000 1.023 466 K CA 0.081 56.464 56.287 0.160 0.000 1.103 466 K CB 0.817 33.403 32.500 0.144 0.000 0.848 466 K HN 0.046 nan 8.250 nan 0.000 0.528 467 V N 1.981 121.956 119.914 0.102 0.000 2.546 467 V HA 0.275 4.378 4.120 -0.028 0.000 0.284 467 V C -0.238 175.912 176.094 0.093 0.000 1.050 467 V CA -0.443 61.947 62.300 0.149 0.000 0.981 467 V CB 0.569 32.427 31.823 0.059 0.000 0.990 467 V HN -0.013 nan 8.190 nan 0.000 0.474 468 F N 2.956 122.915 119.950 0.015 0.000 2.449 468 F HA 0.307 4.797 4.527 -0.062 0.000 0.342 468 F C 1.409 177.230 175.800 0.034 0.000 1.127 468 F CA -0.602 57.419 58.000 0.034 0.000 0.975 468 F CB 1.658 40.680 39.000 0.038 0.000 1.146 468 F HN 0.718 nan 8.300 nan 0.000 0.444 469 E N 2.435 122.723 120.200 0.147 0.000 2.204 469 E HA 0.168 4.501 4.350 -0.028 0.000 0.194 469 E C 1.380 178.051 176.600 0.117 0.000 0.989 469 E CA 0.656 57.118 56.400 0.103 0.000 0.824 469 E CB 0.018 29.752 29.700 0.056 0.000 0.756 469 E HN 0.807 nan 8.360 nan 0.000 0.477 470 G N 2.159 111.054 108.800 0.159 0.000 2.564 470 G HA2 -0.458 3.485 3.960 -0.028 0.000 0.273 470 G HA3 -0.458 3.485 3.960 -0.028 0.000 0.273 470 G C 0.271 175.216 174.900 0.075 0.000 1.242 470 G CA 0.175 45.349 45.100 0.122 0.000 0.951 470 G HN 0.457 nan 8.290 nan 0.000 0.564 471 N N -1.264 117.470 118.700 0.057 0.000 2.741 471 N HA -0.180 4.543 4.740 -0.028 0.000 0.250 471 N C 0.232 175.758 175.510 0.027 0.000 1.115 471 N CA 1.871 54.955 53.050 0.056 0.000 0.724 471 N CB -0.628 37.901 38.487 0.071 0.000 1.090 471 N HN 0.845 nan 8.380 nan 0.000 0.558 472 R N 0.719 121.218 120.500 -0.000 0.000 2.198 472 R HA 0.375 4.699 4.340 -0.028 0.000 0.339 472 R C -2.168 174.093 176.300 -0.065 0.000 1.020 472 R CA -1.444 54.625 56.100 -0.051 0.000 0.864 472 R CB 1.062 31.320 30.300 -0.071 0.000 1.105 472 R HN 0.163 nan 8.270 nan 0.000 0.463 473 P HA 0.116 nan 4.420 nan 0.000 0.279 473 P C -0.825 176.450 177.300 -0.043 0.000 1.239 473 P CA -0.336 62.749 63.100 -0.024 0.000 0.789 473 P CB 1.629 33.330 31.700 0.001 0.000 0.933 474 T N -0.819 113.751 114.554 0.026 0.000 2.883 474 T HA 0.482 4.815 4.350 -0.028 0.000 0.301 474 T C -0.527 174.263 174.700 0.150 0.000 1.158 474 T CA -0.969 61.162 62.100 0.052 0.000 1.007 474 T CB 1.008 69.818 68.868 -0.097 0.000 1.186 474 T HN 0.274 nan 8.240 nan 0.000 0.499 475 N N 0.176 119.007 118.700 0.218 0.000 2.443 475 N HA 0.607 5.330 4.740 -0.028 0.000 0.295 475 N C -1.010 174.653 175.510 0.255 0.000 1.076 475 N CA -0.826 52.388 53.050 0.273 0.000 0.919 475 N CB 1.571 40.257 38.487 0.332 0.000 1.176 475 N HN 0.521 nan 8.380 nan 0.000 0.487 476 S N 1.559 117.413 115.700 0.256 0.000 2.530 476 S HA 0.462 4.916 4.470 -0.028 0.000 0.322 476 S C -0.575 174.266 174.600 0.401 0.000 1.085 476 S CA -0.526 57.865 58.200 0.317 0.000 1.096 476 S CB 0.294 63.620 63.200 0.210 0.000 0.988 476 S HN 0.351 nan 8.310 nan 0.000 0.466 477 I N 3.837 124.691 120.570 0.474 0.000 2.354 477 I HA 0.429 4.582 4.170 -0.028 0.000 0.286 477 I C -0.814 175.526 176.117 0.372 0.000 1.007 477 I CA -0.619 60.938 61.300 0.428 0.000 1.167 477 I CB 1.375 39.642 38.000 0.446 0.000 1.320 477 I HN 0.236 nan 8.210 nan 0.000 0.458 478 V N 7.094 127.154 119.914 0.244 0.000 2.604 478 V HA 0.584 4.687 4.120 -0.028 0.000 0.305 478 V C -0.528 175.600 176.094 0.058 0.000 1.043 478 V CA -0.704 61.545 62.300 -0.085 0.000 0.888 478 V CB 1.522 33.297 31.823 -0.079 0.000 0.995 478 V HN 0.536 nan 8.190 nan 0.000 0.429 479 F N -0.051 119.921 119.950 0.036 0.000 2.599 479 F HA 0.608 5.119 4.527 -0.027 0.000 0.311 479 F C 1.153 176.981 175.800 0.046 0.000 1.076 479 F CA -0.861 57.172 58.000 0.056 0.000 0.937 479 F CB 1.149 40.184 39.000 0.058 0.000 1.282 479 F HN 0.287 nan 8.300 nan 0.000 0.460 480 T N -0.575 114.114 114.554 0.226 0.000 2.665 480 T HA -0.141 4.192 4.350 -0.028 0.000 0.268 480 T C 0.276 175.047 174.700 0.118 0.000 1.035 480 T CA 1.822 63.996 62.100 0.123 0.000 1.151 480 T CB -0.196 68.747 68.868 0.125 0.000 0.862 480 T HN 0.608 nan 8.240 nan 0.000 0.438 481 K N -0.421 120.113 120.400 0.224 0.000 2.578 481 K HA 0.372 4.675 4.320 -0.028 0.000 0.269 481 K C -2.126 174.666 176.600 0.320 0.000 0.941 481 K CA -0.754 55.657 56.287 0.208 0.000 0.847 481 K CB 1.358 33.936 32.500 0.129 0.000 1.397 481 K HN -0.079 nan 8.250 nan 0.000 0.422 482 L N 3.955 125.364 121.223 0.311 0.000 2.399 482 L HA 0.235 4.559 4.340 -0.028 0.000 0.257 482 L C -0.260 176.709 176.870 0.165 0.000 1.236 482 L CA 0.322 55.316 54.840 0.257 0.000 1.144 482 L CB -0.170 42.067 42.059 0.297 0.000 1.379 482 L HN 0.671 nan 8.230 nan 0.000 0.414 483 T N 0.601 115.210 114.554 0.092 0.000 2.881 483 T HA 0.459 4.792 4.350 -0.028 0.000 0.278 483 T C -1.741 172.843 174.700 -0.193 0.000 0.982 483 T CA -1.765 60.291 62.100 -0.073 0.000 0.989 483 T CB 1.054 69.916 68.868 -0.010 0.000 1.058 483 T HN 0.175 nan 8.240 nan 0.000 0.529 484 P HA -0.069 nan 4.420 nan 0.000 0.215 484 P C 1.247 178.496 177.300 -0.085 0.000 1.157 484 P CA 0.884 63.821 63.100 -0.271 0.000 0.874 484 P CB -0.142 31.357 31.700 -0.334 0.000 0.790 485 F N 0.014 119.860 119.950 -0.174 0.000 2.069 485 F HA -0.211 4.299 4.527 -0.028 0.000 0.298 485 F C 2.025 177.777 175.800 -0.080 0.000 1.113 485 F CA 1.495 59.424 58.000 -0.119 0.000 1.214 485 F CB -0.514 38.387 39.000 -0.164 0.000 0.978 485 F HN -0.245 nan 8.300 nan 0.000 0.474 486 I N 0.113 120.799 120.570 0.193 0.000 2.226 486 I HA -0.236 3.917 4.170 -0.028 0.000 0.245 486 I C 2.420 178.471 176.117 -0.110 0.000 1.100 486 I CA 1.076 62.409 61.300 0.054 0.000 1.374 486 I CB -1.425 36.619 38.000 0.074 0.000 1.057 486 I HN 0.295 nan 8.210 nan 0.000 0.413 487 L N 1.569 122.735 121.223 -0.095 0.000 2.042 487 L HA -0.100 4.223 4.340 -0.028 0.000 0.210 487 L C 2.411 179.297 176.870 0.026 0.000 1.076 487 L CA 2.267 57.063 54.840 -0.074 0.000 0.749 487 L CB -1.232 40.791 42.059 -0.060 0.000 0.893 487 L HN 0.205 nan 8.230 nan 0.000 0.432 488 G N -1.131 107.676 108.800 0.013 0.000 2.440 488 G HA2 -0.272 3.672 3.960 -0.028 0.000 0.218 488 G HA3 -0.272 3.672 3.960 -0.028 0.000 0.218 488 G C 1.611 176.573 174.900 0.104 0.000 1.154 488 G CA 0.891 46.089 45.100 0.165 0.000 0.767 488 G HN 0.658 nan 8.290 nan 0.000 0.552 489 A N 0.562 123.331 122.820 -0.083 0.000 1.902 489 A HA 0.067 4.371 4.320 -0.028 0.000 0.217 489 A C 2.461 180.092 177.584 0.079 0.000 1.181 489 A CA 1.378 53.398 52.037 -0.030 0.000 0.623 489 A CB -0.428 18.513 19.000 -0.099 0.000 0.818 489 A HN 0.361 nan 8.150 nan 0.000 0.443 490 L N -0.640 120.623 121.223 0.068 0.000 2.046 490 L HA -0.183 4.140 4.340 -0.028 0.000 0.208 490 L C 2.509 179.638 176.870 0.433 0.000 1.077 490 L CA 1.336 56.277 54.840 0.169 0.000 0.747 490 L CB -0.555 41.518 42.059 0.024 0.000 0.896 490 L HN 0.385 nan 8.230 nan 0.000 0.432 491 I N -0.053 120.816 120.570 0.498 0.000 2.179 491 I HA -0.287 3.866 4.170 -0.028 0.000 0.242 491 I C 2.837 179.305 176.117 0.586 0.000 1.088 491 I CA 1.239 62.959 61.300 0.699 0.000 1.357 491 I CB -0.567 37.767 38.000 0.557 0.000 1.051 491 I HN 0.191 nan 8.210 nan 0.000 0.409 492 A N 0.511 123.537 122.820 0.344 0.000 1.940 492 A HA -0.281 4.022 4.320 -0.028 0.000 0.219 492 A C 2.424 179.993 177.584 -0.026 0.000 1.176 492 A CA 1.994 54.057 52.037 0.042 0.000 0.631 492 A CB -0.709 18.238 19.000 -0.088 0.000 0.814 492 A HN 0.478 nan 8.150 nan 0.000 0.446 493 M N -1.919 117.732 119.600 0.085 0.000 2.080 493 M HA -0.201 4.262 4.480 -0.028 0.000 0.260 493 M C 2.001 178.237 176.300 -0.106 0.000 1.068 493 M CA 1.954 57.252 55.300 -0.003 0.000 1.109 493 M CB -0.254 32.317 32.600 -0.048 0.000 1.342 493 M HN 0.525 nan 8.290 nan 0.000 0.405 494 Y N 0.479 120.753 120.300 -0.043 0.000 2.314 494 Y HA -0.163 4.370 4.550 -0.028 0.000 0.293 494 Y C 2.254 178.125 175.900 -0.047 0.000 1.129 494 Y CA 1.520 59.476 58.100 -0.240 0.000 1.201 494 Y CB -0.198 37.682 38.460 -0.967 0.000 0.999 494 Y HN 0.348 nan 8.280 nan 0.000 0.541 495 E N -0.652 119.717 120.200 0.281 0.000 2.070 495 E HA -0.249 4.084 4.350 -0.028 0.000 0.197 495 E C 1.799 178.514 176.600 0.192 0.000 1.004 495 E CA 1.528 58.124 56.400 0.327 0.000 0.805 495 E CB -0.196 29.652 29.700 0.247 0.000 0.744 495 E HN 0.582 nan 8.360 nan 0.000 0.451 496 H N 0.358 119.461 119.070 0.056 0.000 2.428 496 H HA -0.012 4.527 4.556 -0.028 0.000 0.296 496 H C 1.992 177.223 175.328 -0.161 0.000 1.062 496 H CA 0.951 56.853 56.048 -0.244 0.000 1.350 496 H CB -0.099 29.113 29.762 -0.917 0.000 1.403 496 H HN 0.115 nan 8.280 nan 0.000 0.533 497 K N 1.192 121.586 120.400 -0.009 0.000 2.032 497 K HA -0.134 4.169 4.320 -0.028 0.000 0.209 497 K C 2.092 178.719 176.600 0.045 0.000 1.048 497 K CA 1.428 57.702 56.287 -0.020 0.000 0.927 497 K CB -0.201 32.256 32.500 -0.071 0.000 0.712 497 K HN 0.138 nan 8.250 nan 0.000 0.441 498 I N 0.647 121.295 120.570 0.130 0.000 2.226 498 I HA -0.262 3.891 4.170 -0.028 0.000 0.245 498 I C 2.320 178.536 176.117 0.165 0.000 1.100 498 I CA 1.167 62.561 61.300 0.157 0.000 1.374 498 I CB -0.312 37.833 38.000 0.241 0.000 1.057 498 I HN 0.205 nan 8.210 nan 0.000 0.413 499 F N 1.192 121.227 119.950 0.143 0.000 2.102 499 F HA -0.217 4.293 4.527 -0.028 0.000 0.298 499 F C 2.342 178.219 175.800 0.129 0.000 1.105 499 F CA 1.723 59.848 58.000 0.208 0.000 1.239 499 F CB -0.478 38.758 39.000 0.394 0.000 0.991 499 F HN -0.225 nan 8.300 nan 0.000 0.474 500 V N 0.741 120.693 119.914 0.063 0.000 2.343 500 V HA -0.337 3.766 4.120 -0.028 0.000 0.247 500 V C 2.370 178.293 176.094 -0.285 0.000 1.051 500 V CA 2.338 64.582 62.300 -0.093 0.000 1.036 500 V CB -0.935 30.923 31.823 0.058 0.000 0.654 500 V HN 0.432 nan 8.190 nan 0.000 0.451 501 Q N 0.008 119.615 119.800 -0.321 0.000 2.096 501 Q HA -0.158 4.166 4.340 -0.028 0.000 0.204 501 Q C 2.420 178.027 176.000 -0.654 0.000 0.982 501 Q CA 1.740 57.127 55.803 -0.694 0.000 0.850 501 Q CB -0.611 27.681 28.738 -0.742 0.000 0.901 501 Q HN 0.727 nan 8.270 nan 0.000 0.422 502 G N 1.312 109.966 108.800 -0.242 0.000 2.446 502 G HA2 -0.239 3.704 3.960 -0.028 0.000 0.217 502 G HA3 -0.239 3.704 3.960 -0.028 0.000 0.217 502 G C 1.382 176.233 174.900 -0.082 0.000 1.168 502 G CA 0.679 45.764 45.100 -0.025 0.000 0.771 502 G HN 0.165 nan 8.290 nan 0.000 0.551 503 I N 0.932 121.337 120.570 -0.276 0.000 2.179 503 I HA -0.128 4.025 4.170 -0.028 0.000 0.242 503 I C 2.894 178.924 176.117 -0.146 0.000 1.088 503 I CA 1.134 62.300 61.300 -0.223 0.000 1.357 503 I CB -1.035 36.742 38.000 -0.371 0.000 1.051 503 I HN 0.248 nan 8.210 nan 0.000 0.409 504 M N -1.289 118.160 119.600 -0.252 0.000 2.159 504 M HA -0.211 4.252 4.480 -0.028 0.000 0.263 504 M C 1.933 178.130 176.300 -0.171 0.000 1.063 504 M CA 1.564 56.707 55.300 -0.261 0.000 1.110 504 M CB -0.369 31.997 32.600 -0.391 0.000 1.374 504 M HN 0.269 nan 8.290 nan 0.000 0.411 505 W N 0.241 121.508 121.300 -0.054 0.000 2.937 505 W HA 0.012 4.655 4.660 -0.029 0.000 0.245 505 W C 0.421 176.983 176.519 0.072 0.000 1.306 505 W CA 0.494 57.850 57.345 0.017 0.000 1.470 505 W CB -0.876 28.653 29.460 0.116 0.000 1.132 505 W HN 0.365 nan 8.180 nan 0.000 0.675 506 D N -0.156 120.368 120.400 0.208 0.000 2.981 506 D HA -0.202 4.421 4.640 -0.028 0.000 0.223 506 D C 0.015 176.453 176.300 0.229 0.000 1.151 506 D CA 0.934 55.033 54.000 0.164 0.000 0.827 506 D CB -1.365 39.507 40.800 0.119 0.000 1.101 506 D HN 0.253 nan 8.370 nan 0.000 0.426 507 I N -3.992 116.737 120.570 0.266 0.000 3.076 507 I HA 0.544 4.697 4.170 -0.028 0.000 0.313 507 I C 0.441 176.704 176.117 0.244 0.000 1.053 507 I CA -1.042 60.414 61.300 0.261 0.000 1.048 507 I CB 1.235 39.369 38.000 0.224 0.000 1.264 507 I HN -0.144 nan 8.210 nan 0.000 0.498 508 N N 1.640 120.424 118.700 0.140 0.000 2.462 508 N HA 0.244 4.967 4.740 -0.028 0.000 0.242 508 N C 0.080 175.540 175.510 -0.083 0.000 1.010 508 N CA -0.122 52.894 53.050 -0.056 0.000 0.939 508 N CB 1.086 39.349 38.487 -0.372 0.000 1.127 508 N HN 0.652 nan 8.380 nan 0.000 0.509 509 S N 2.495 118.042 115.700 -0.254 0.000 2.555 509 S HA 0.076 4.529 4.470 -0.028 0.000 0.230 509 S C 0.558 174.765 174.600 -0.655 0.000 0.978 509 S CA 0.509 58.379 58.200 -0.550 0.000 0.934 509 S CB -0.194 62.468 63.200 -0.896 0.000 0.766 509 S HN 0.626 nan 8.310 nan 0.000 0.533 510 F N 0.935 120.951 119.950 0.110 0.000 2.706 510 F HA 0.261 4.772 4.527 -0.028 0.000 0.313 510 F C 0.596 176.410 175.800 0.022 0.000 1.096 510 F CA -0.870 57.199 58.000 0.115 0.000 1.219 510 F CB 0.349 39.415 39.000 0.110 0.000 1.051 510 F HN 0.086 nan 8.300 nan 0.000 0.568 511 D N -0.155 120.269 120.400 0.039 0.000 2.487 511 D HA 0.318 4.941 4.640 -0.028 0.000 0.262 511 D C -0.121 176.070 176.300 -0.181 0.000 1.130 511 D CA -0.573 53.334 54.000 -0.154 0.000 1.038 511 D CB 0.570 41.230 40.800 -0.232 0.000 1.142 511 D HN 0.047 nan 8.370 nan 0.000 0.575 512 Q N -0.725 118.849 119.800 -0.377 0.000 3.576 512 Q HA 0.111 4.434 4.340 -0.028 0.000 0.249 512 Q C -0.785 175.099 176.000 -0.194 0.000 0.771 512 Q CA -0.531 55.153 55.803 -0.199 0.000 0.897 512 Q CB -1.277 27.384 28.738 -0.127 0.000 1.551 512 Q HN 0.757 nan 8.270 nan 0.000 0.388 513 W N 0.891 122.220 121.300 0.048 0.000 2.525 513 W HA 0.103 4.746 4.660 -0.028 0.000 0.259 513 W C 1.922 178.470 176.519 0.048 0.000 1.253 513 W CA 0.930 58.305 57.345 0.049 0.000 1.262 513 W CB 0.289 29.782 29.460 0.055 0.000 1.122 513 W HN 0.620 nan 8.180 nan 0.000 0.607 514 G N 0.391 109.323 108.800 0.220 0.000 2.679 514 G HA2 -0.142 3.802 3.960 -0.028 0.000 0.212 514 G HA3 -0.142 3.802 3.960 -0.028 0.000 0.212 514 G C 1.341 176.295 174.900 0.090 0.000 1.137 514 G CA 1.083 46.269 45.100 0.144 0.000 0.787 514 G HN 0.297 nan 8.290 nan 0.000 0.534 515 V N -2.374 117.587 119.914 0.078 0.000 3.129 515 V HA 0.188 4.291 4.120 -0.028 0.000 0.259 515 V C 2.039 178.173 176.094 0.067 0.000 1.116 515 V CA 1.614 63.941 62.300 0.046 0.000 1.127 515 V CB -0.005 31.824 31.823 0.010 0.000 0.742 515 V HN 0.319 nan 8.190 nan 0.000 0.474 516 E N 0.349 120.619 120.200 0.116 0.000 2.051 516 E HA -0.181 4.153 4.350 -0.028 0.000 0.192 516 E C 1.993 178.646 176.600 0.088 0.000 0.991 516 E CA 1.702 58.177 56.400 0.126 0.000 0.799 516 E CB -0.209 29.611 29.700 0.200 0.000 0.748 516 E HN 0.562 nan 8.360 nan 0.000 0.449 517 L N 0.124 121.395 121.223 0.080 0.000 2.017 517 L HA -0.048 4.276 4.340 -0.028 0.000 0.208 517 L C 2.169 179.065 176.870 0.044 0.000 1.073 517 L CA 2.381 57.256 54.840 0.058 0.000 0.745 517 L CB -1.022 41.067 42.059 0.050 0.000 0.894 517 L HN 0.204 nan 8.230 nan 0.000 0.432 518 G N -0.948 107.873 108.800 0.035 0.000 2.442 518 G HA2 -0.272 3.671 3.960 -0.028 0.000 0.219 518 G HA3 -0.272 3.671 3.960 -0.028 0.000 0.219 518 G C 1.708 176.623 174.900 0.025 0.000 1.141 518 G CA 0.883 45.996 45.100 0.023 0.000 0.763 518 G HN 0.411 nan 8.290 nan 0.000 0.554 519 K N -0.073 120.346 120.400 0.032 0.000 2.057 519 K HA -0.063 4.240 4.320 -0.028 0.000 0.206 519 K C 2.760 179.381 176.600 0.036 0.000 1.050 519 K CA 1.219 57.525 56.287 0.031 0.000 0.935 519 K CB -0.173 32.348 32.500 0.035 0.000 0.715 519 K HN 0.361 nan 8.250 nan 0.000 0.439 520 Q N 0.653 120.480 119.800 0.045 0.000 2.061 520 Q HA -0.128 4.195 4.340 -0.028 0.000 0.204 520 Q C 2.169 178.197 176.000 0.048 0.000 0.984 520 Q CA 1.320 57.151 55.803 0.046 0.000 0.846 520 Q CB -0.114 28.653 28.738 0.050 0.000 0.902 520 Q HN 0.295 nan 8.270 nan 0.000 0.421 521 L N -0.120 121.132 121.223 0.048 0.000 2.156 521 L HA -0.103 4.221 4.340 -0.028 0.000 0.208 521 L C 2.442 179.341 176.870 0.050 0.000 1.095 521 L CA 0.675 55.550 54.840 0.060 0.000 0.770 521 L CB -0.564 41.526 42.059 0.053 0.000 0.914 521 L HN 0.213 nan 8.230 nan 0.000 0.439 522 A N -0.167 122.672 122.820 0.030 0.000 1.930 522 A HA -0.153 4.151 4.320 -0.028 0.000 0.217 522 A C 2.268 179.870 177.584 0.029 0.000 1.175 522 A CA 1.211 53.260 52.037 0.020 0.000 0.627 522 A CB -0.215 18.791 19.000 0.012 0.000 0.815 522 A HN 0.127 nan 8.150 nan 0.000 0.443 523 K N 0.506 120.927 120.400 0.034 0.000 2.097 523 K HA -0.079 4.224 4.320 -0.028 0.000 0.206 523 K C 1.797 178.424 176.600 0.044 0.000 1.049 523 K CA 1.439 57.747 56.287 0.035 0.000 0.933 523 K CB -0.315 32.205 32.500 0.033 0.000 0.717 523 K HN 0.561 nan 8.250 nan 0.000 0.442 524 K N 0.111 120.548 120.400 0.061 0.000 2.103 524 K HA 0.038 4.341 4.320 -0.028 0.000 0.204 524 K C 2.225 178.889 176.600 0.107 0.000 1.052 524 K CA 0.886 57.222 56.287 0.082 0.000 0.945 524 K CB -0.046 32.517 32.500 0.104 0.000 0.722 524 K HN 0.086 nan 8.250 nan 0.000 0.443 525 I N 0.888 121.517 120.570 0.098 0.000 2.406 525 I HA -0.179 3.975 4.170 -0.028 0.000 0.249 525 I C 2.477 178.623 176.117 0.048 0.000 1.122 525 I CA 0.715 62.062 61.300 0.078 0.000 1.431 525 I CB -0.127 37.865 38.000 -0.013 0.000 1.087 525 I HN 0.228 nan 8.210 nan 0.000 0.424 526 E N 1.823 122.044 120.200 0.035 0.000 2.068 526 E HA -0.250 4.084 4.350 -0.028 0.000 0.207 526 E C -0.620 175.996 176.600 0.027 0.000 1.032 526 E CA 2.069 58.484 56.400 0.025 0.000 0.839 526 E CB -0.758 28.954 29.700 0.021 0.000 0.758 526 E HN 0.316 nan 8.360 nan 0.000 0.457 527 P HA -0.108 nan 4.420 nan 0.000 0.223 527 P C 0.430 177.749 177.300 0.033 0.000 1.151 527 P CA 1.176 64.293 63.100 0.028 0.000 0.787 527 P CB -0.030 31.686 31.700 0.027 0.000 0.788 528 E N -0.128 120.100 120.200 0.047 0.000 2.274 528 E HA -0.021 4.312 4.350 -0.028 0.000 0.194 528 E C 2.033 178.657 176.600 0.041 0.000 0.996 528 E CA 0.483 56.916 56.400 0.055 0.000 0.840 528 E CB -0.385 29.375 29.700 0.100 0.000 0.772 528 E HN 0.307 nan 8.360 nan 0.000 0.491 529 L N 0.987 122.229 121.223 0.031 0.000 2.217 529 L HA -0.040 4.283 4.340 -0.028 0.000 0.211 529 L C 0.948 177.827 176.870 0.015 0.000 1.107 529 L CA 0.532 55.385 54.840 0.020 0.000 0.783 529 L CB -0.195 41.873 42.059 0.014 0.000 0.919 529 L HN 0.029 nan 8.230 nan 0.000 0.442 530 E N 0.300 120.509 120.200 0.015 0.000 2.384 530 E HA 0.328 4.661 4.350 -0.028 0.000 0.266 530 E C 0.568 177.174 176.600 0.010 0.000 1.012 530 E CA 0.496 56.902 56.400 0.010 0.000 0.901 530 E CB 0.516 30.223 29.700 0.011 0.000 0.967 530 E HN 0.248 nan 8.360 nan 0.000 0.435 531 G N 1.656 110.459 108.800 0.005 0.000 2.796 531 G HA2 -0.269 3.675 3.960 -0.028 0.000 0.571 531 G HA3 -0.269 3.675 3.960 -0.028 0.000 0.571 531 G C 0.507 175.409 174.900 0.003 0.000 1.370 531 G CA -0.144 44.958 45.100 0.004 0.000 0.856 531 G HN 0.635 nan 8.290 nan 0.000 0.538 532 S N -1.217 114.485 115.700 0.002 0.000 2.548 532 S HA 0.396 4.849 4.470 -0.028 0.000 0.215 532 S C 1.431 176.034 174.600 0.005 0.000 0.976 532 S CA 1.061 59.261 58.200 0.001 0.000 0.908 532 S CB -0.073 63.126 63.200 -0.002 0.000 0.781 532 S HN 2.286 nan 8.310 nan 0.000 0.519 533 S N 1.935 117.640 115.700 0.009 0.000 2.549 533 S HA 0.591 5.045 4.470 -0.028 0.000 0.283 533 S C 0.314 174.925 174.600 0.018 0.000 1.320 533 S CA -0.422 57.785 58.200 0.012 0.000 1.058 533 S CB 0.526 63.734 63.200 0.012 0.000 0.882 533 S HN 0.656 nan 8.310 nan 0.000 0.498 534 A N 3.343 126.174 122.820 0.019 0.000 2.477 534 A HA 0.495 4.799 4.320 -0.028 0.000 0.246 534 A C 0.036 177.641 177.584 0.035 0.000 1.078 534 A CA -0.636 51.417 52.037 0.026 0.000 0.770 534 A CB -0.072 18.942 19.000 0.023 0.000 1.011 534 A HN 0.974 nan 8.150 nan 0.000 0.494 535 V N 3.070 123.014 119.914 0.050 0.000 2.370 535 V HA 0.423 4.527 4.120 -0.028 0.000 0.279 535 V C 1.084 177.227 176.094 0.082 0.000 1.029 535 V CA 0.535 62.879 62.300 0.074 0.000 0.870 535 V CB 1.108 32.997 31.823 0.109 0.000 0.984 535 V HN 1.118 nan 8.190 nan 0.000 0.451 536 T N -1.530 113.059 114.554 0.058 0.000 3.111 536 T HA 0.008 4.341 4.350 -0.028 0.000 0.284 536 T C 1.364 176.070 174.700 0.009 0.000 0.983 536 T CA 0.429 62.554 62.100 0.042 0.000 0.900 536 T CB 0.201 69.081 68.868 0.020 0.000 1.132 536 T HN 0.627 nan 8.240 nan 0.000 0.531 537 S N 0.604 116.279 115.700 -0.041 0.000 2.561 537 S HA 0.103 4.556 4.470 -0.028 0.000 0.225 537 S C 0.656 175.038 174.600 -0.363 0.000 0.977 537 S CA -0.266 57.802 58.200 -0.221 0.000 0.926 537 S CB -0.547 62.459 63.200 -0.324 0.000 0.769 537 S HN 0.691 nan 8.310 nan 0.000 0.533 538 H N 1.537 120.612 119.070 0.007 0.000 2.960 538 H HA 0.335 4.875 4.556 -0.028 0.000 0.302 538 H C -0.329 175.002 175.328 0.004 0.000 1.515 538 H CA -0.579 55.472 56.048 0.006 0.000 1.431 538 H CB 0.214 29.980 29.762 0.007 0.000 1.890 538 H HN 0.379 nan 8.280 nan 0.000 0.762 539 D N -0.230 120.262 120.400 0.154 0.000 2.362 539 D HA -0.084 4.539 4.640 -0.028 0.000 0.238 539 D C 1.019 177.361 176.300 0.069 0.000 1.212 539 D CA 0.311 54.358 54.000 0.078 0.000 0.902 539 D CB 0.917 41.749 40.800 0.054 0.000 1.180 539 D HN 0.549 nan 8.370 nan 0.000 0.445 540 S N 0.220 115.943 115.700 0.040 0.000 2.419 540 S HA -0.215 4.238 4.470 -0.028 0.000 0.233 540 S C 1.992 176.604 174.600 0.021 0.000 1.016 540 S CA 1.198 59.416 58.200 0.031 0.000 0.974 540 S CB -0.282 62.929 63.200 0.019 0.000 0.786 540 S HN 0.566 nan 8.310 nan 0.000 0.492 541 S N 1.580 117.286 115.700 0.010 0.000 2.338 541 S HA -0.113 4.340 4.470 -0.028 0.000 0.218 541 S C 2.004 176.596 174.600 -0.014 0.000 1.032 541 S CA 1.875 60.070 58.200 -0.008 0.000 0.999 541 S CB -1.320 61.869 63.200 -0.018 0.000 0.905 541 S HN 0.688 nan 8.310 nan 0.000 0.439 542 T N 3.038 117.581 114.554 -0.018 0.000 2.665 542 T HA -0.109 4.224 4.350 -0.028 0.000 0.268 542 T C 1.743 176.420 174.700 -0.038 0.000 1.035 542 T CA 1.690 63.749 62.100 -0.069 0.000 1.151 542 T CB -0.721 68.062 68.868 -0.142 0.000 0.862 542 T HN 0.418 nan 8.240 nan 0.000 0.438 543 N N 1.020 119.741 118.700 0.035 0.000 2.104 543 N HA -0.053 4.671 4.740 -0.028 0.000 0.190 543 N C 2.168 177.706 175.510 0.047 0.000 1.024 543 N CA 1.407 54.496 53.050 0.065 0.000 0.853 543 N CB -0.922 37.614 38.487 0.082 0.000 1.008 543 N HN 0.521 nan 8.380 nan 0.000 0.424 544 G N 0.898 109.719 108.800 0.035 0.000 2.408 544 G HA2 -0.113 3.830 3.960 -0.028 0.000 0.217 544 G HA3 -0.113 3.830 3.960 -0.028 0.000 0.217 544 G C 1.690 176.626 174.900 0.060 0.000 1.150 544 G CA 0.259 45.384 45.100 0.041 0.000 0.776 544 G HN 0.220 nan 8.290 nan 0.000 0.542 545 L N 0.030 121.271 121.223 0.029 0.000 2.056 545 L HA 0.037 4.360 4.340 -0.028 0.000 0.207 545 L C 2.803 179.734 176.870 0.100 0.000 1.078 545 L CA 0.618 55.486 54.840 0.047 0.000 0.749 545 L CB -0.311 41.743 42.059 -0.008 0.000 0.901 545 L HN 0.174 nan 8.230 nan 0.000 0.433 546 I N -1.029 119.572 120.570 0.052 0.000 2.226 546 I HA -0.305 3.848 4.170 -0.028 0.000 0.245 546 I C 2.843 179.003 176.117 0.071 0.000 1.100 546 I CA 1.282 62.611 61.300 0.049 0.000 1.374 546 I CB -0.306 37.709 38.000 0.024 0.000 1.057 546 I HN 0.210 nan 8.210 nan 0.000 0.413 547 S N 0.678 116.428 115.700 0.082 0.000 2.359 547 S HA -0.257 4.196 4.470 -0.028 0.000 0.224 547 S C 2.075 176.736 174.600 0.102 0.000 1.035 547 S CA 1.557 59.804 58.200 0.079 0.000 1.018 547 S CB -0.462 62.786 63.200 0.079 0.000 0.876 547 S HN 0.432 nan 8.310 nan 0.000 0.448 548 F N 1.705 121.653 119.950 -0.004 0.000 2.134 548 F HA -0.031 4.479 4.527 -0.028 0.000 0.299 548 F C 1.859 177.656 175.800 -0.005 0.000 1.097 548 F CA 1.545 59.542 58.000 -0.005 0.000 1.264 548 F CB -0.406 38.589 39.000 -0.008 0.000 1.001 548 F HN 0.229 nan 8.300 nan 0.000 0.479 549 I N 0.385 121.010 120.570 0.093 0.000 2.163 549 I HA -0.354 3.800 4.170 -0.028 0.000 0.243 549 I C 2.359 178.431 176.117 -0.075 0.000 1.085 549 I CA 1.658 62.956 61.300 -0.004 0.000 1.347 549 I CB -0.496 37.535 38.000 0.052 0.000 1.044 549 I HN 0.075 nan 8.210 nan 0.000 0.408 550 K N 0.035 120.412 120.400 -0.040 0.000 2.097 550 K HA -0.226 4.078 4.320 -0.028 0.000 0.205 550 K C 2.144 178.696 176.600 -0.080 0.000 1.050 550 K CA 1.139 57.400 56.287 -0.044 0.000 0.938 550 K CB -0.216 32.276 32.500 -0.014 0.000 0.718 550 K HN 0.416 nan 8.250 nan 0.000 0.442 551 Q N 0.427 120.157 119.800 -0.117 0.000 2.172 551 Q HA -0.119 4.204 4.340 -0.028 0.000 0.200 551 Q C 1.679 177.553 176.000 -0.210 0.000 0.964 551 Q CA 1.052 56.769 55.803 -0.143 0.000 0.855 551 Q CB 0.403 29.061 28.738 -0.134 0.000 0.918 551 Q HN 0.245 nan 8.270 nan 0.000 0.444 552 Q N -0.144 119.458 119.800 -0.330 0.000 2.408 552 Q HA -0.018 4.305 4.340 -0.028 0.000 0.205 552 Q C 1.702 177.585 176.000 -0.196 0.000 0.919 552 Q CA 0.448 56.040 55.803 -0.352 0.000 0.932 552 Q CB 0.272 28.612 28.738 -0.664 0.000 1.058 552 Q HN 0.477 nan 8.270 nan 0.000 0.517 553 R N -0.054 120.361 120.500 -0.142 0.000 2.235 553 R HA -0.005 4.319 4.340 -0.028 0.000 0.213 553 R C 0.361 176.624 176.300 -0.061 0.000 1.059 553 R CA 1.150 57.200 56.100 -0.083 0.000 0.997 553 R CB 0.154 30.419 30.300 -0.058 0.000 0.884 553 R HN -0.044 nan 8.270 nan 0.000 0.462 554 D N 0.745 121.106 120.400 -0.065 0.000 2.389 554 D HA 0.029 4.652 4.640 -0.028 0.000 0.206 554 D C -0.115 176.158 176.300 -0.045 0.000 1.055 554 D CA 0.363 54.336 54.000 -0.046 0.000 0.856 554 D CB 0.470 41.246 40.800 -0.040 0.000 0.957 554 D HN 0.099 nan 8.370 nan 0.000 0.509 555 T N 1.636 116.155 114.554 -0.059 0.000 2.902 555 T HA 0.015 4.348 4.350 -0.028 0.000 0.301 555 T C 0.461 175.139 174.700 -0.035 0.000 1.012 555 T CA 0.228 62.297 62.100 -0.051 0.000 1.151 555 T CB 1.331 70.158 68.868 -0.069 0.000 0.946 555 T HN -0.103 nan 8.240 nan 0.000 0.542 556 K N 3.745 124.130 120.400 -0.025 0.000 2.248 556 K HA 0.468 4.771 4.320 -0.028 0.000 0.281 556 K C -0.432 176.160 176.600 -0.013 0.000 1.054 556 K CA -0.467 55.810 56.287 -0.017 0.000 0.903 556 K CB 0.385 32.877 32.500 -0.012 0.000 1.077 556 K HN 0.509 nan 8.250 nan 0.000 0.474 557 L N 0.000 121.217 121.223 -0.009 0.000 2.949 557 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 557 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 557 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502