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 3oyn_1_A DATA FIRST_RESID 8 DATA SEQUENCE LDAELDQLLQ GHYIKGYPKQ YTYFLEDGKV KVSRPEGVKI IPPQSDRQKI DATA SEQUENCE VLQAHNLAHT GREATLLKIA NLYWWPNMRK DVVKQLGRCQ QCLITNASNK DATA SEQUENCE ASGPILRPDR PQKPFDKFFI DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP DATA SEQUENCE TKAPSTSATV KSLNVLTSIA IPKVIHSDQG AAFTSSTFAE WAKERGIHLE DATA SEQUENCE FSTPYHPQSS GKVERKHSDI KRLLTKLLVG RPTKWYDLLP VVQLALNNTY DATA SEQUENCE SPVLKYTPHQ LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHPST DATA SEQUENCE PPASSRSWSP VVGQLVQERV ARPASLRPRW HKPSTVLKVL NPRTVVILDH DATA SEQUENCE LGNNRTVSID NLKPTSHQ 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.825 176.870 -0.075 0.000 1.165 8 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 8 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 9 D N 0.622 120.984 120.400 -0.063 0.000 2.221 9 D HA 0.027 4.668 4.640 0.000 0.000 0.204 9 D C 2.081 178.348 176.300 -0.054 0.000 0.982 9 D CA 1.785 55.753 54.000 -0.053 0.000 0.857 9 D CB -0.115 40.661 40.800 -0.040 0.000 0.934 9 D HN 0.919 nan 8.370 nan 0.000 0.475 10 A N 1.410 124.196 122.820 -0.056 0.000 1.845 10 A HA -0.229 4.091 4.320 0.000 0.000 0.215 10 A C 2.137 179.675 177.584 -0.076 0.000 1.195 10 A CA 1.483 53.487 52.037 -0.055 0.000 0.616 10 A CB -0.673 18.297 19.000 -0.050 0.000 0.832 10 A HN 0.141 nan 8.150 nan 0.000 0.443 11 E N -0.803 119.340 120.200 -0.095 0.000 2.097 11 E HA -0.226 4.124 4.350 0.000 0.000 0.196 11 E C 1.763 178.240 176.600 -0.205 0.000 1.000 11 E CA 1.432 57.744 56.400 -0.147 0.000 0.804 11 E CB -0.259 29.358 29.700 -0.139 0.000 0.740 11 E HN 0.433 nan 8.360 nan 0.000 0.454 12 L N 1.025 122.150 121.223 -0.165 0.000 2.376 12 L HA -0.118 4.222 4.340 0.000 0.000 0.219 12 L C 1.904 178.704 176.870 -0.117 0.000 1.133 12 L CA 1.237 55.976 54.840 -0.168 0.000 0.816 12 L CB -0.333 41.666 42.059 -0.099 0.000 0.933 12 L HN 0.076 nan 8.230 nan 0.000 0.449 13 D N -0.583 119.769 120.400 -0.081 0.000 2.084 13 D HA -0.181 4.459 4.640 0.000 0.000 0.199 13 D C 2.006 178.287 176.300 -0.031 0.000 0.981 13 D CA 0.990 54.966 54.000 -0.041 0.000 0.841 13 D CB 0.250 41.036 40.800 -0.022 0.000 0.997 13 D HN 0.256 nan 8.370 nan 0.000 0.454 14 Q N 0.208 119.991 119.800 -0.028 0.000 2.156 14 Q HA -0.203 4.137 4.340 0.000 0.000 0.211 14 Q C 2.196 178.200 176.000 0.005 0.000 0.995 14 Q CA 1.284 57.109 55.803 0.036 0.000 0.877 14 Q CB -0.260 28.469 28.738 -0.015 0.000 0.920 14 Q HN 0.235 nan 8.270 nan 0.000 0.416 15 L N -0.400 120.743 121.223 -0.133 0.000 2.056 15 L HA -0.131 4.209 4.340 0.000 0.000 0.207 15 L C 1.864 178.683 176.870 -0.085 0.000 1.078 15 L CA 1.442 56.151 54.840 -0.219 0.000 0.749 15 L CB -0.234 41.531 42.059 -0.490 0.000 0.901 15 L HN 0.257 nan 8.230 nan 0.000 0.433 16 L N -0.504 120.693 121.223 -0.043 0.000 2.083 16 L HA -0.201 4.139 4.340 0.000 0.000 0.209 16 L C 1.797 178.688 176.870 0.035 0.000 1.083 16 L CA 1.289 56.148 54.840 0.031 0.000 0.752 16 L CB -0.337 41.740 42.059 0.030 0.000 0.899 16 L HN 0.518 nan 8.230 nan 0.000 0.433 17 Q N -0.614 119.181 119.800 -0.008 0.000 2.414 17 Q HA 0.193 4.534 4.340 0.000 0.000 0.286 17 Q C 1.036 176.950 176.000 -0.144 0.000 0.941 17 Q CA 0.435 56.201 55.803 -0.063 0.000 0.951 17 Q CB 0.096 28.785 28.738 -0.082 0.000 1.188 17 Q HN 0.338 nan 8.270 nan 0.000 0.418 18 G N 0.708 109.490 108.800 -0.031 0.000 2.257 18 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 18 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 18 G C 0.181 175.102 174.900 0.036 0.000 0.984 18 G CA 0.540 45.642 45.100 0.003 0.000 0.626 18 G HN 0.655 nan 8.290 nan 0.000 0.540 19 H N -0.735 118.370 119.070 0.058 0.000 2.836 19 H HA 0.321 4.877 4.556 0.000 0.000 0.368 19 H C 0.221 175.607 175.328 0.097 0.000 1.164 19 H CA 0.392 56.480 56.048 0.066 0.000 1.425 19 H CB 0.290 30.063 29.762 0.019 0.000 1.414 19 H HN 0.323 nan 8.280 nan 0.000 0.614 20 Y N 1.659 122.054 120.300 0.159 0.000 2.328 20 Y HA 0.363 4.913 4.550 0.000 0.000 0.337 20 Y C -0.995 174.937 175.900 0.054 0.000 1.008 20 Y CA -0.766 57.393 58.100 0.098 0.000 1.129 20 Y CB 0.252 38.776 38.460 0.106 0.000 1.185 20 Y HN 0.350 nan 8.280 nan 0.000 0.476 21 I N 6.172 126.319 120.570 -0.706 0.000 2.474 21 I HA 0.279 4.450 4.170 0.000 0.000 0.294 21 I C -0.365 175.292 176.117 -0.766 0.000 1.005 21 I CA -0.920 60.017 61.300 -0.604 0.000 1.113 21 I CB 1.683 39.452 38.000 -0.384 0.000 1.289 21 I HN 0.513 nan 8.210 nan 0.000 0.436 22 K N 4.076 124.218 120.400 -0.431 0.000 2.447 22 K HA 0.297 4.617 4.320 0.000 0.000 0.281 22 K C 0.978 177.606 176.600 0.047 0.000 1.031 22 K CA 1.217 57.421 56.287 -0.139 0.000 1.019 22 K CB 0.084 32.612 32.500 0.046 0.000 0.918 22 K HN 0.930 nan 8.250 nan 0.000 0.476 23 G N 3.837 112.703 108.800 0.111 0.000 2.313 23 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 23 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 23 G C -0.550 174.421 174.900 0.118 0.000 1.023 23 G CA -0.280 44.860 45.100 0.068 0.000 0.626 23 G HN 0.629 nan 8.290 nan 0.000 0.503 24 Y N 3.665 124.058 120.300 0.154 0.000 2.535 24 Y HA 0.479 5.030 4.550 0.000 0.000 0.349 24 Y C -1.752 174.383 175.900 0.391 0.000 0.992 24 Y CA -1.913 56.364 58.100 0.294 0.000 1.248 24 Y CB 1.036 39.500 38.460 0.007 0.000 1.124 24 Y HN 0.049 nan 8.280 nan 0.000 0.520 25 P HA 0.050 nan 4.420 nan 0.000 0.267 25 P C 0.439 178.044 177.300 0.509 0.000 1.205 25 P CA 0.022 63.418 63.100 0.493 0.000 0.765 25 P CB 1.004 32.957 31.700 0.422 0.000 0.828 26 K N 2.835 123.475 120.400 0.400 0.000 2.439 26 K HA -0.130 4.190 4.320 0.000 0.000 0.197 26 K C 1.700 178.386 176.600 0.143 0.000 1.041 26 K CA 1.612 58.109 56.287 0.350 0.000 0.970 26 K CB -1.043 31.622 32.500 0.275 0.000 0.773 26 K HN 0.776 nan 8.250 nan 0.000 0.479 27 Q N -1.400 118.374 119.800 -0.044 0.000 2.415 27 Q HA 0.140 4.480 4.340 0.000 0.000 0.206 27 Q C -0.603 175.115 176.000 -0.470 0.000 0.946 27 Q CA -0.088 55.556 55.803 -0.264 0.000 0.951 27 Q CB -0.475 28.050 28.738 -0.354 0.000 1.026 27 Q HN 0.618 nan 8.270 nan 0.000 0.510 28 Y N 0.911 121.123 120.300 -0.146 0.000 2.446 28 Y HA 0.342 4.892 4.550 0.000 0.000 0.338 28 Y C 0.140 175.755 175.900 -0.475 0.000 1.055 28 Y CA -1.431 56.458 58.100 -0.351 0.000 1.101 28 Y CB 1.760 39.892 38.460 -0.547 0.000 1.221 28 Y HN -0.018 nan 8.280 nan 0.000 0.460 29 T N -0.245 114.223 114.554 -0.143 0.000 2.723 29 T HA 0.354 4.704 4.350 0.000 0.000 0.297 29 T C -1.011 173.655 174.700 -0.056 0.000 0.925 29 T CA -0.562 61.514 62.100 -0.040 0.000 1.030 29 T CB -0.718 68.206 68.868 0.094 0.000 0.905 29 T HN 0.328 nan 8.240 nan 0.000 0.502 30 Y N 4.419 124.820 120.300 0.170 0.000 2.404 30 Y HA 0.516 5.066 4.550 0.000 0.000 0.344 30 Y C 0.184 176.162 175.900 0.130 0.000 0.970 30 Y CA -1.669 56.472 58.100 0.068 0.000 1.180 30 Y CB 0.192 38.682 38.460 0.051 0.000 1.138 30 Y HN 0.758 nan 8.280 nan 0.000 0.510 31 F N 0.930 120.977 119.950 0.162 0.000 2.712 31 F HA 0.844 5.371 4.527 0.000 0.000 0.367 31 F C -1.552 174.304 175.800 0.094 0.000 1.132 31 F CA -1.825 56.237 58.000 0.103 0.000 1.066 31 F CB 1.061 40.097 39.000 0.060 0.000 1.416 31 F HN 0.234 nan 8.300 nan 0.000 0.515 32 L N 0.722 122.150 121.223 0.341 0.000 2.334 32 L HA 0.650 4.990 4.340 0.000 0.000 0.276 32 L C -1.154 175.899 176.870 0.305 0.000 1.014 32 L CA -0.299 54.666 54.840 0.210 0.000 0.815 32 L CB 1.847 43.985 42.059 0.132 0.000 1.268 32 L HN 0.921 nan 8.230 nan 0.000 0.428 33 E N 2.557 122.882 120.200 0.210 0.000 2.378 33 E HA 0.152 4.502 4.350 0.000 0.000 0.283 33 E C -1.171 175.500 176.600 0.118 0.000 0.979 33 E CA -0.524 55.995 56.400 0.199 0.000 0.795 33 E CB 1.215 31.106 29.700 0.320 0.000 1.221 33 E HN 0.735 nan 8.360 nan 0.000 0.428 34 D N 2.534 122.989 120.400 0.090 0.000 2.931 34 D HA -0.227 4.414 4.640 0.000 0.000 0.228 34 D C 0.629 176.963 176.300 0.057 0.000 1.180 34 D CA 1.996 56.035 54.000 0.065 0.000 0.784 34 D CB -1.301 39.536 40.800 0.061 0.000 1.093 34 D HN 0.995 nan 8.370 nan 0.000 0.421 35 G N -0.677 108.158 108.800 0.059 0.000 2.160 35 G HA2 -0.341 3.620 3.960 0.000 0.000 0.244 35 G HA3 -0.341 3.620 3.960 0.000 0.000 0.244 35 G C 0.073 175.002 174.900 0.048 0.000 1.022 35 G CA 0.672 45.801 45.100 0.048 0.000 0.741 35 G HN 0.485 nan 8.290 nan 0.000 0.508 36 K N -0.680 119.753 120.400 0.055 0.000 2.501 36 K HA 0.568 4.888 4.320 0.000 0.000 0.252 36 K C 0.062 176.681 176.600 0.031 0.000 0.934 36 K CA -0.850 55.468 56.287 0.051 0.000 0.797 36 K CB 2.812 35.351 32.500 0.064 0.000 1.270 36 K HN 0.090 nan 8.250 nan 0.000 0.431 37 V N 3.963 123.894 119.914 0.028 0.000 2.479 37 V HA 0.137 4.257 4.120 0.000 0.000 0.281 37 V C 0.063 176.131 176.094 -0.044 0.000 1.031 37 V CA 0.102 62.402 62.300 -0.000 0.000 1.038 37 V CB 0.156 31.997 31.823 0.029 0.000 0.981 37 V HN 0.620 nan 8.190 nan 0.000 0.478 38 K N 3.374 123.615 120.400 -0.265 0.000 2.313 38 K HA 0.885 5.205 4.320 0.000 0.000 0.235 38 K C -1.258 175.042 176.600 -0.500 0.000 1.035 38 K CA -0.887 55.145 56.287 -0.425 0.000 0.868 38 K CB 2.716 34.813 32.500 -0.671 0.000 1.232 38 K HN 0.394 nan 8.250 nan 0.000 0.459 39 V N -0.167 119.533 119.914 -0.356 0.000 3.012 39 V HA 0.271 4.391 4.120 0.000 0.000 0.307 39 V C -1.417 174.560 176.094 -0.196 0.000 1.166 39 V CA -0.466 61.668 62.300 -0.277 0.000 0.974 39 V CB 2.228 33.934 31.823 -0.196 0.000 1.040 39 V HN 0.757 nan 8.190 nan 0.000 0.428 40 S N 6.281 121.914 115.700 -0.111 0.000 2.835 40 S HA 0.534 5.005 4.470 0.000 0.000 0.286 40 S C -0.004 174.512 174.600 -0.139 0.000 1.194 40 S CA -0.548 57.644 58.200 -0.013 0.000 1.031 40 S CB -0.442 62.832 63.200 0.124 0.000 1.216 40 S HN 0.693 nan 8.310 nan 0.000 0.502 41 R N 3.324 123.679 120.500 -0.242 0.000 2.573 41 R HA 0.323 4.663 4.340 0.000 0.000 0.272 41 R C -1.706 174.505 176.300 -0.148 0.000 1.009 41 R CA -2.140 53.737 56.100 -0.371 0.000 1.059 41 R CB 0.277 30.268 30.300 -0.515 0.000 1.112 41 R HN 0.270 nan 8.270 nan 0.000 0.517 42 P HA -0.208 nan 4.420 nan 0.000 0.216 42 P C 0.185 177.467 177.300 -0.031 0.000 1.154 42 P CA 1.501 64.589 63.100 -0.021 0.000 0.865 42 P CB 0.282 31.982 31.700 0.001 0.000 0.789 43 E N -1.239 118.930 120.200 -0.053 0.000 2.418 43 E HA 0.244 4.594 4.350 0.000 0.000 0.197 43 E C 1.295 177.877 176.600 -0.031 0.000 1.026 43 E CA 0.823 57.202 56.400 -0.034 0.000 0.862 43 E CB -0.461 29.220 29.700 -0.032 0.000 0.799 43 E HN 0.288 nan 8.360 nan 0.000 0.518 44 G N -1.186 107.590 108.800 -0.040 0.000 2.293 44 G HA2 -0.049 3.911 3.960 0.000 0.000 0.282 44 G HA3 -0.049 3.911 3.960 0.000 0.000 0.282 44 G C -1.373 173.507 174.900 -0.033 0.000 1.299 44 G CA -0.614 44.472 45.100 -0.023 0.000 1.018 44 G HN 0.000 nan 8.290 nan 0.000 0.478 45 V N 2.166 122.077 119.914 -0.005 0.000 2.370 45 V HA 0.620 4.741 4.120 0.000 0.000 0.279 45 V C -0.204 175.880 176.094 -0.017 0.000 1.029 45 V CA -0.606 61.696 62.300 0.004 0.000 0.870 45 V CB 1.342 33.219 31.823 0.090 0.000 0.984 45 V HN 0.644 nan 8.190 nan 0.000 0.451 46 K N 4.612 124.996 120.400 -0.027 0.000 2.267 46 K HA 0.638 4.958 4.320 0.000 0.000 0.246 46 K C -0.684 175.949 176.600 0.056 0.000 0.954 46 K CA -0.824 55.474 56.287 0.019 0.000 0.824 46 K CB 2.875 35.435 32.500 0.100 0.000 1.167 46 K HN 0.430 nan 8.250 nan 0.000 0.431 47 I N 2.197 122.819 120.570 0.085 0.000 2.529 47 I HA 0.161 4.331 4.170 0.000 0.000 0.284 47 I C 0.347 176.691 176.117 0.378 0.000 1.082 47 I CA -0.303 61.106 61.300 0.183 0.000 1.406 47 I CB 0.438 38.558 38.000 0.201 0.000 1.405 47 I HN 0.292 nan 8.210 nan 0.000 0.548 48 I N 8.464 129.227 120.570 0.323 0.000 2.307 48 I HA 0.257 4.427 4.170 0.000 0.000 0.287 48 I C -2.091 174.170 176.117 0.240 0.000 1.054 48 I CA -1.889 59.643 61.300 0.387 0.000 1.218 48 I CB 0.435 38.686 38.000 0.419 0.000 1.398 48 I HN 0.278 nan 8.210 nan 0.000 0.475 49 P HA 0.199 nan 4.420 nan 0.000 0.272 49 P C -2.537 174.691 177.300 -0.120 0.000 1.223 49 P CA -1.572 61.510 63.100 -0.031 0.000 0.784 49 P CB -0.177 31.371 31.700 -0.253 0.000 0.923 50 P HA 0.022 nan 4.420 nan 0.000 0.269 50 P C 1.046 178.200 177.300 -0.243 0.000 1.209 50 P CA 0.121 63.138 63.100 -0.138 0.000 0.776 50 P CB 0.717 32.353 31.700 -0.106 0.000 0.876 51 Q N 2.449 122.113 119.800 -0.227 0.000 2.197 51 Q HA -0.241 4.099 4.340 0.000 0.000 0.211 51 Q C 1.924 177.763 176.000 -0.269 0.000 0.993 51 Q CA 2.747 58.378 55.803 -0.288 0.000 0.883 51 Q CB -0.394 28.233 28.738 -0.186 0.000 0.916 51 Q HN 0.612 nan 8.270 nan 0.000 0.418 52 S N -0.806 114.778 115.700 -0.192 0.000 2.507 52 S HA -0.120 4.350 4.470 0.000 0.000 0.235 52 S C 0.967 175.459 174.600 -0.180 0.000 0.988 52 S CA 1.268 59.373 58.200 -0.160 0.000 0.944 52 S CB 0.096 63.228 63.200 -0.113 0.000 0.762 52 S HN 0.338 nan 8.310 nan 0.000 0.526 53 D N 1.175 121.433 120.400 -0.237 0.000 2.380 53 D HA 0.219 4.859 4.640 0.000 0.000 0.212 53 D C 2.119 178.214 176.300 -0.342 0.000 1.021 53 D CA 0.225 54.077 54.000 -0.248 0.000 0.884 53 D CB -0.090 40.568 40.800 -0.237 0.000 1.001 53 D HN 0.357 nan 8.370 nan 0.000 0.506 54 R N 0.579 120.776 120.500 -0.505 0.000 2.105 54 R HA -0.174 4.167 4.340 0.000 0.000 0.239 54 R C 2.181 178.251 176.300 -0.384 0.000 1.135 54 R CA 1.377 57.031 56.100 -0.743 0.000 0.967 54 R CB -0.136 29.437 30.300 -1.212 0.000 0.861 54 R HN 0.260 nan 8.270 nan 0.000 0.442 55 Q N 1.260 120.905 119.800 -0.259 0.000 2.050 55 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 55 Q C 2.012 177.949 176.000 -0.105 0.000 0.980 55 Q CA 1.620 57.337 55.803 -0.143 0.000 0.840 55 Q CB 0.001 28.666 28.738 -0.122 0.000 0.898 55 Q HN 0.142 nan 8.270 nan 0.000 0.424 56 K N 0.121 120.449 120.400 -0.120 0.000 2.209 56 K HA -0.118 4.202 4.320 0.000 0.000 0.204 56 K C 1.943 178.500 176.600 -0.072 0.000 1.048 56 K CA 1.181 57.418 56.287 -0.084 0.000 0.940 56 K CB -0.046 32.402 32.500 -0.086 0.000 0.729 56 K HN 0.349 nan 8.250 nan 0.000 0.451 57 I N 0.292 120.795 120.570 -0.112 0.000 2.193 57 I HA -0.251 3.919 4.170 0.000 0.000 0.240 57 I C 2.185 178.314 176.117 0.020 0.000 1.084 57 I CA 0.784 62.036 61.300 -0.080 0.000 1.365 57 I CB -0.242 37.620 38.000 -0.229 0.000 1.064 57 I HN -0.060 nan 8.210 nan 0.000 0.410 58 V N 1.014 120.960 119.914 0.053 0.000 2.282 58 V HA -0.311 3.810 4.120 0.000 0.000 0.249 58 V C 2.476 178.595 176.094 0.041 0.000 1.057 58 V CA 1.885 64.229 62.300 0.073 0.000 1.032 58 V CB -0.638 31.228 31.823 0.072 0.000 0.645 58 V HN 0.355 nan 8.190 nan 0.000 0.447 59 L N -0.457 120.772 121.223 0.010 0.000 2.042 59 L HA -0.237 4.103 4.340 0.000 0.000 0.210 59 L C 2.539 179.421 176.870 0.021 0.000 1.076 59 L CA 2.021 56.870 54.840 0.016 0.000 0.749 59 L CB -0.534 41.521 42.059 -0.008 0.000 0.893 59 L HN 0.324 nan 8.230 nan 0.000 0.432 60 Q N -1.123 118.683 119.800 0.010 0.000 2.050 60 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 60 Q C 2.274 178.278 176.000 0.006 0.000 0.980 60 Q CA 1.928 57.735 55.803 0.006 0.000 0.840 60 Q CB -0.365 28.384 28.738 0.019 0.000 0.898 60 Q HN 0.698 nan 8.270 nan 0.000 0.424 61 A N 0.179 123.021 122.820 0.036 0.000 1.865 61 A HA -0.289 4.031 4.320 0.000 0.000 0.217 61 A C 1.807 179.391 177.584 0.001 0.000 1.191 61 A CA 2.076 54.133 52.037 0.034 0.000 0.623 61 A CB -1.023 18.015 19.000 0.063 0.000 0.826 61 A HN 0.570 nan 8.150 nan 0.000 0.444 62 H N 0.091 119.113 119.070 -0.081 0.000 2.387 62 H HA -0.073 4.483 4.556 0.000 0.000 0.299 62 H C 1.640 176.815 175.328 -0.255 0.000 1.090 62 H CA 1.964 57.934 56.048 -0.130 0.000 1.332 62 H CB -0.108 29.582 29.762 -0.119 0.000 1.386 62 H HN 0.400 nan 8.280 nan 0.000 0.516 63 N N 0.127 118.635 118.700 -0.319 0.000 2.512 63 N HA -0.053 4.687 4.740 0.000 0.000 0.183 63 N C 1.793 177.097 175.510 -0.345 0.000 1.073 63 N CA 0.568 53.305 53.050 -0.523 0.000 0.911 63 N CB -0.088 38.251 38.487 -0.247 0.000 0.964 63 N HN 0.422 nan 8.380 nan 0.000 0.447 64 L N -0.259 120.839 121.223 -0.209 0.000 2.013 64 L HA -0.151 4.189 4.340 0.000 0.000 0.212 64 L C 1.477 178.286 176.870 -0.102 0.000 1.073 64 L CA 1.676 56.449 54.840 -0.111 0.000 0.753 64 L CB -0.226 41.792 42.059 -0.068 0.000 0.890 64 L HN 0.134 nan 8.230 nan 0.000 0.432 65 A N -3.767 118.965 122.820 -0.147 0.000 2.661 65 A HA 0.176 4.496 4.320 0.000 0.000 0.278 65 A C 0.062 177.604 177.584 -0.070 0.000 1.090 65 A CA -0.405 51.589 52.037 -0.071 0.000 0.969 65 A CB -0.086 18.890 19.000 -0.040 0.000 1.240 65 A HN 0.435 nan 8.150 nan 0.000 0.578 66 H N 1.596 120.455 119.070 -0.351 0.000 2.677 66 H HA -0.144 4.412 4.556 0.000 0.000 0.321 66 H C 0.344 175.454 175.328 -0.362 0.000 1.171 66 H CA 1.286 56.966 56.048 -0.612 0.000 1.139 66 H CB -1.916 27.683 29.762 -0.271 0.000 1.515 66 H HN 0.753 nan 8.280 nan 0.000 0.423 67 T N -2.123 112.280 114.554 -0.251 0.000 2.882 67 T HA 0.531 4.881 4.350 0.000 0.000 0.287 67 T C 1.363 176.146 174.700 0.138 0.000 1.014 67 T CA -0.263 61.829 62.100 -0.014 0.000 1.049 67 T CB 2.417 71.274 68.868 -0.019 0.000 1.001 67 T HN 0.394 nan 8.240 nan 0.000 0.525 68 G N 0.335 109.202 108.800 0.112 0.000 2.486 68 G HA2 0.191 4.151 3.960 0.000 0.000 0.272 68 G HA3 0.191 4.151 3.960 0.000 0.000 0.272 68 G C 0.879 175.819 174.900 0.066 0.000 1.426 68 G CA -0.546 44.623 45.100 0.115 0.000 1.058 68 G HN 0.856 nan 8.290 nan 0.000 0.531 69 R N -0.533 119.986 120.500 0.033 0.000 2.113 69 R HA -0.108 4.233 4.340 0.000 0.000 0.231 69 R C 2.397 178.690 176.300 -0.012 0.000 1.129 69 R CA 1.973 58.066 56.100 -0.013 0.000 0.915 69 R CB -0.472 29.824 30.300 -0.006 0.000 0.837 69 R HN 0.568 nan 8.270 nan 0.000 0.430 70 E N 0.070 120.268 120.200 -0.002 0.000 2.072 70 E HA -0.141 4.209 4.350 0.000 0.000 0.191 70 E C 1.851 178.446 176.600 -0.008 0.000 0.985 70 E CA 1.255 57.648 56.400 -0.011 0.000 0.801 70 E CB -0.282 29.416 29.700 -0.004 0.000 0.750 70 E HN 0.480 nan 8.360 nan 0.000 0.452 71 A N 0.855 123.677 122.820 0.004 0.000 2.015 71 A HA -0.110 4.211 4.320 0.000 0.000 0.219 71 A C 2.378 179.963 177.584 0.002 0.000 1.163 71 A CA 1.751 53.790 52.037 0.003 0.000 0.646 71 A CB -0.615 18.390 19.000 0.007 0.000 0.806 71 A HN 0.209 nan 8.150 nan 0.000 0.448 72 T N 0.004 114.565 114.554 0.012 0.000 2.770 72 T HA -0.086 4.264 4.350 0.000 0.000 0.263 72 T C 1.853 176.547 174.700 -0.011 0.000 1.039 72 T CA 1.323 63.433 62.100 0.018 0.000 1.142 72 T CB -0.383 68.519 68.868 0.056 0.000 0.868 72 T HN 0.322 nan 8.240 nan 0.000 0.435 73 L N 0.939 122.140 121.223 -0.036 0.000 2.013 73 L HA -0.075 4.265 4.340 0.000 0.000 0.212 73 L C 2.185 179.023 176.870 -0.054 0.000 1.073 73 L CA 1.603 56.400 54.840 -0.073 0.000 0.753 73 L CB -0.529 41.476 42.059 -0.090 0.000 0.890 73 L HN 0.225 nan 8.230 nan 0.000 0.432 74 L N -0.806 120.398 121.223 -0.031 0.000 2.083 74 L HA -0.219 4.121 4.340 0.000 0.000 0.209 74 L C 2.654 179.517 176.870 -0.012 0.000 1.083 74 L CA 1.085 55.912 54.840 -0.021 0.000 0.752 74 L CB -0.699 41.352 42.059 -0.014 0.000 0.899 74 L HN 0.195 nan 8.230 nan 0.000 0.433 75 K N 0.278 120.677 120.400 -0.002 0.000 2.026 75 K HA -0.108 4.213 4.320 0.000 0.000 0.208 75 K C 2.077 178.699 176.600 0.037 0.000 1.048 75 K CA 1.539 57.835 56.287 0.014 0.000 0.929 75 K CB -0.440 32.072 32.500 0.020 0.000 0.713 75 K HN 0.307 nan 8.250 nan 0.000 0.439 76 I N 1.113 121.707 120.570 0.040 0.000 2.163 76 I HA -0.260 3.910 4.170 0.000 0.000 0.243 76 I C 2.364 178.524 176.117 0.073 0.000 1.085 76 I CA 1.315 62.675 61.300 0.101 0.000 1.347 76 I CB -0.484 37.519 38.000 0.005 0.000 1.044 76 I HN 0.041 nan 8.210 nan 0.000 0.408 77 A N 0.754 123.563 122.820 -0.018 0.000 2.125 77 A HA -0.191 4.129 4.320 0.000 0.000 0.219 77 A C 1.925 179.504 177.584 -0.008 0.000 1.156 77 A CA 1.552 53.577 52.037 -0.020 0.000 0.671 77 A CB -0.688 18.290 19.000 -0.036 0.000 0.794 77 A HN 0.430 nan 8.150 nan 0.000 0.459 78 N N -0.272 118.419 118.700 -0.016 0.000 2.223 78 N HA -0.048 4.693 4.740 0.000 0.000 0.185 78 N C 1.384 176.835 175.510 -0.097 0.000 1.016 78 N CA 1.336 54.362 53.050 -0.040 0.000 0.863 78 N CB -0.157 38.311 38.487 -0.032 0.000 0.983 78 N HN 0.566 nan 8.380 nan 0.000 0.429 79 L N -2.242 118.871 121.223 -0.183 0.000 2.653 79 L HA 0.217 4.557 4.340 0.000 0.000 0.230 79 L C -0.328 176.225 176.870 -0.528 0.000 1.055 79 L CA 0.123 54.682 54.840 -0.467 0.000 0.880 79 L CB 0.238 41.791 42.059 -0.843 0.000 1.195 79 L HN -0.036 nan 8.230 nan 0.000 0.492 80 Y N -1.834 118.520 120.300 0.090 0.000 2.598 80 Y HA 0.449 4.999 4.550 0.000 0.000 0.340 80 Y C -0.890 175.099 175.900 0.148 0.000 1.038 80 Y CA -1.148 57.048 58.100 0.160 0.000 1.100 80 Y CB 1.550 40.172 38.460 0.269 0.000 1.281 80 Y HN -0.104 nan 8.280 nan 0.000 0.488 81 W N 2.693 124.124 121.300 0.218 0.000 3.138 81 W HA 0.593 5.253 4.660 0.000 0.000 0.331 81 W C -2.278 174.381 176.519 0.233 0.000 1.166 81 W CA -1.180 56.190 57.345 0.041 0.000 1.212 81 W CB 1.419 30.869 29.460 -0.015 0.000 1.399 81 W HN 0.637 nan 8.180 nan 0.000 0.514 82 W N 4.698 125.380 121.300 -1.031 0.000 3.066 82 W HA 0.765 5.425 4.660 0.000 0.000 0.330 82 W C -3.084 172.337 176.519 -1.829 0.000 1.253 82 W CA -2.563 54.083 57.345 -1.165 0.000 1.187 82 W CB 0.028 29.218 29.460 -0.450 0.000 1.434 82 W HN 0.176 nan 8.180 nan 0.000 0.572 83 P HA 0.122 nan 4.420 nan 0.000 0.271 83 P C -0.509 176.553 177.300 -0.396 0.000 1.216 83 P CA 0.285 62.952 63.100 -0.721 0.000 0.771 83 P CB 0.510 31.934 31.700 -0.460 0.000 0.864 84 N N 1.331 119.821 118.700 -0.351 0.000 2.727 84 N HA -0.174 4.566 4.740 0.000 0.000 0.251 84 N C 0.697 176.051 175.510 -0.260 0.000 1.040 84 N CA 0.590 53.511 53.050 -0.216 0.000 0.712 84 N CB -1.649 36.781 38.487 -0.094 0.000 0.912 84 N HN 0.540 nan 8.380 nan 0.000 0.545 85 M N 0.051 119.331 119.600 -0.534 0.000 2.086 85 M HA -0.126 4.354 4.480 0.000 0.000 0.261 85 M C 2.131 178.256 176.300 -0.291 0.000 1.067 85 M CA 1.778 56.676 55.300 -0.669 0.000 1.116 85 M CB -0.100 31.905 32.600 -0.992 0.000 1.348 85 M HN 0.247 nan 8.290 nan 0.000 0.407 86 R N 0.152 120.515 120.500 -0.229 0.000 2.120 86 R HA -0.127 4.214 4.340 0.000 0.000 0.234 86 R C 2.113 178.354 176.300 -0.098 0.000 1.123 86 R CA 1.227 57.242 56.100 -0.142 0.000 0.975 86 R CB -0.266 29.968 30.300 -0.111 0.000 0.866 86 R HN 0.392 nan 8.270 nan 0.000 0.446 87 K N 0.372 120.725 120.400 -0.078 0.000 2.063 87 K HA -0.148 4.173 4.320 0.000 0.000 0.208 87 K C 1.434 178.013 176.600 -0.034 0.000 1.048 87 K CA 1.477 57.736 56.287 -0.048 0.000 0.928 87 K CB -0.041 32.440 32.500 -0.032 0.000 0.713 87 K HN 0.199 nan 8.250 nan 0.000 0.442 88 D N 0.393 120.799 120.400 0.010 0.000 2.224 88 D HA -0.088 4.552 4.640 0.000 0.000 0.205 88 D C 1.967 178.261 176.300 -0.009 0.000 0.965 88 D CA 0.732 54.759 54.000 0.045 0.000 0.852 88 D CB -0.003 40.926 40.800 0.216 0.000 0.947 88 D HN -0.039 nan 8.370 nan 0.000 0.494 89 V N 0.813 120.698 119.914 -0.048 0.000 2.283 89 V HA -0.180 3.940 4.120 0.000 0.000 0.243 89 V C 2.706 178.692 176.094 -0.180 0.000 1.039 89 V CA 0.931 63.172 62.300 -0.098 0.000 1.016 89 V CB -0.442 31.319 31.823 -0.104 0.000 0.650 89 V HN 0.036 nan 8.190 nan 0.000 0.449 90 V N -0.123 119.681 119.914 -0.183 0.000 2.332 90 V HA -0.312 3.809 4.120 0.000 0.000 0.248 90 V C 2.453 178.400 176.094 -0.244 0.000 1.055 90 V CA 2.257 64.392 62.300 -0.276 0.000 1.038 90 V CB -0.714 31.017 31.823 -0.152 0.000 0.651 90 V HN 0.527 nan 8.190 nan 0.000 0.450 91 K N -0.609 119.707 120.400 -0.139 0.000 2.044 91 K HA -0.267 4.053 4.320 0.000 0.000 0.210 91 K C 2.358 178.877 176.600 -0.135 0.000 1.049 91 K CA 1.725 57.949 56.287 -0.104 0.000 0.927 91 K CB -0.091 32.367 32.500 -0.068 0.000 0.713 91 K HN 0.383 nan 8.250 nan 0.000 0.443 92 Q N 0.457 120.155 119.800 -0.170 0.000 2.079 92 Q HA -0.089 4.252 4.340 0.000 0.000 0.200 92 Q C 2.254 178.076 176.000 -0.296 0.000 0.974 92 Q CA 1.120 56.799 55.803 -0.206 0.000 0.840 92 Q CB -0.224 28.389 28.738 -0.209 0.000 0.898 92 Q HN 0.381 nan 8.270 nan 0.000 0.430 93 L N -0.460 120.524 121.223 -0.398 0.000 2.042 93 L HA -0.145 4.195 4.340 0.000 0.000 0.210 93 L C 2.287 179.064 176.870 -0.154 0.000 1.076 93 L CA 1.356 55.944 54.840 -0.420 0.000 0.749 93 L CB -0.968 40.674 42.059 -0.696 0.000 0.893 93 L HN 0.257 nan 8.230 nan 0.000 0.432 94 G N -0.181 108.549 108.800 -0.117 0.000 2.471 94 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 94 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 94 G C 1.658 176.551 174.900 -0.012 0.000 1.125 94 G CA 0.227 45.348 45.100 0.036 0.000 0.775 94 G HN 0.364 nan 8.290 nan 0.000 0.548 95 R N -1.105 119.362 120.500 -0.055 0.000 2.397 95 R HA 0.184 4.524 4.340 0.000 0.000 0.241 95 R C 0.044 176.326 176.300 -0.030 0.000 0.914 95 R CA -0.341 55.734 56.100 -0.042 0.000 1.071 95 R CB 0.212 30.483 30.300 -0.049 0.000 1.116 95 R HN 0.227 nan 8.270 nan 0.000 0.524 96 C N 1.878 121.158 119.300 -0.033 0.000 2.227 96 C HA 0.163 4.623 4.460 0.000 0.000 0.333 96 C C 1.755 176.775 174.990 0.050 0.000 1.145 96 C CA -0.534 58.505 59.018 0.036 0.000 1.643 96 C CB 0.351 28.141 27.740 0.084 0.000 2.185 96 C HN 0.456 nan 8.230 nan 0.000 0.497 97 Q N 2.743 122.564 119.800 0.036 0.000 2.124 97 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 97 Q C 2.033 178.039 176.000 0.010 0.000 0.977 97 Q CA 2.226 58.037 55.803 0.012 0.000 0.850 97 Q CB 0.023 28.762 28.738 0.002 0.000 0.901 97 Q HN 0.917 nan 8.270 nan 0.000 0.429 98 Q N -1.262 118.542 119.800 0.006 0.000 2.050 98 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 98 Q C 2.333 178.309 176.000 -0.041 0.000 0.980 98 Q CA 1.798 57.565 55.803 -0.060 0.000 0.840 98 Q CB -0.476 28.139 28.738 -0.204 0.000 0.898 98 Q HN 0.411 nan 8.270 nan 0.000 0.424 99 C N 0.009 119.331 119.300 0.037 0.000 2.432 99 C HA -0.099 4.361 4.460 0.000 0.000 0.277 99 C C 2.454 177.466 174.990 0.036 0.000 1.249 99 C CA 0.616 59.685 59.018 0.085 0.000 1.725 99 C CB -0.998 26.879 27.740 0.228 0.000 2.028 99 C HN 0.492 nan 8.230 nan 0.000 0.477 100 L N 1.221 122.455 121.223 0.018 0.000 2.093 100 L HA -0.100 4.240 4.340 0.000 0.000 0.208 100 L C 2.333 179.175 176.870 -0.047 0.000 1.085 100 L CA 1.559 56.376 54.840 -0.039 0.000 0.755 100 L CB -0.622 41.414 42.059 -0.039 0.000 0.904 100 L HN 0.495 nan 8.230 nan 0.000 0.435 101 I N -4.553 116.028 120.570 0.018 0.000 3.419 101 I HA -0.015 4.155 4.170 0.000 0.000 0.286 101 I C 1.762 177.981 176.117 0.169 0.000 1.268 101 I CA 0.685 62.044 61.300 0.098 0.000 1.414 101 I CB -0.197 37.846 38.000 0.072 0.000 1.074 101 I HN 0.005 nan 8.210 nan 0.000 0.457 102 T N 0.563 115.176 114.554 0.099 0.000 3.021 102 T HA 0.162 4.513 4.350 0.000 0.000 0.245 102 T C 0.894 175.684 174.700 0.149 0.000 1.028 102 T CA -0.049 62.120 62.100 0.115 0.000 1.139 102 T CB -0.199 68.686 68.868 0.028 0.000 0.884 102 T HN 0.259 nan 8.240 nan 0.000 0.457 103 N N 1.785 120.524 118.700 0.065 0.000 2.297 103 N HA 0.414 5.154 4.740 0.000 0.000 0.232 103 N C -0.187 175.355 175.510 0.053 0.000 1.311 103 N CA 0.002 53.076 53.050 0.040 0.000 0.897 103 N CB 0.215 38.699 38.487 -0.005 0.000 1.137 103 N HN 0.386 nan 8.380 nan 0.000 0.449 104 A N -0.174 122.681 122.820 0.058 0.000 2.295 104 A HA 0.430 4.750 4.320 0.000 0.000 0.318 104 A C 0.390 177.933 177.584 -0.068 0.000 1.134 104 A CA -0.527 51.573 52.037 0.106 0.000 0.827 104 A CB 0.578 19.660 19.000 0.136 0.000 1.136 104 A HN 0.516 nan 8.150 nan 0.000 0.493 105 S N 0.132 115.773 115.700 -0.098 0.000 2.576 105 S HA 0.233 4.703 4.470 0.000 0.000 0.276 105 S C 0.549 175.106 174.600 -0.072 0.000 1.339 105 S CA -0.040 58.043 58.200 -0.195 0.000 1.039 105 S CB 0.049 63.118 63.200 -0.218 0.000 0.902 105 S HN 0.861 nan 8.310 nan 0.000 0.516 106 N N 2.081 120.722 118.700 -0.099 0.000 2.351 106 N HA 0.251 4.991 4.740 0.000 0.000 0.254 106 N C -1.336 174.161 175.510 -0.022 0.000 1.241 106 N CA -0.483 52.545 53.050 -0.036 0.000 0.883 106 N CB 0.064 38.531 38.487 -0.034 0.000 1.202 106 N HN 0.294 nan 8.380 nan 0.000 0.512 107 K N 0.398 120.779 120.400 -0.031 0.000 2.345 107 K HA 0.724 5.045 4.320 0.000 0.000 0.255 107 K C -0.645 176.080 176.600 0.209 0.000 0.934 107 K CA -0.600 55.722 56.287 0.058 0.000 0.801 107 K CB 2.318 34.808 32.500 -0.017 0.000 1.137 107 K HN 0.247 nan 8.250 nan 0.000 0.424 108 A N 1.779 124.740 122.820 0.234 0.000 2.371 108 A HA 0.381 4.701 4.320 0.000 0.000 0.257 108 A C -0.144 177.620 177.584 0.299 0.000 1.089 108 A CA -0.339 51.835 52.037 0.228 0.000 0.794 108 A CB 0.339 19.420 19.000 0.135 0.000 1.029 108 A HN 0.696 nan 8.150 nan 0.000 0.488 109 S N 0.340 116.164 115.700 0.206 0.000 2.569 109 S HA 0.352 4.822 4.470 0.000 0.000 0.274 109 S C 1.040 175.592 174.600 -0.080 0.000 1.353 109 S CA 0.188 58.381 58.200 -0.012 0.000 1.023 109 S CB 0.504 63.721 63.200 0.029 0.000 0.876 109 S HN 1.137 nan 8.310 nan 0.000 0.540 110 G N 1.746 110.417 108.800 -0.215 0.000 2.606 110 G HA2 0.397 4.357 3.960 0.000 0.000 0.252 110 G HA3 0.397 4.357 3.960 0.000 0.000 0.252 110 G C -2.694 172.164 174.900 -0.070 0.000 1.206 110 G CA -1.174 43.845 45.100 -0.135 0.000 0.861 110 G HN 0.437 nan 8.290 nan 0.000 0.561 111 P HA 0.111 nan 4.420 nan 0.000 0.268 111 P C 0.641 177.932 177.300 -0.014 0.000 1.205 111 P CA -0.062 63.029 63.100 -0.016 0.000 0.771 111 P CB 0.505 32.198 31.700 -0.012 0.000 0.858 112 I N 0.003 120.574 120.570 0.002 0.000 2.892 112 I HA 0.090 4.260 4.170 0.000 0.000 0.287 112 I C 0.115 176.235 176.117 0.006 0.000 1.205 112 I CA -0.252 61.056 61.300 0.013 0.000 1.409 112 I CB -0.254 37.759 38.000 0.021 0.000 1.367 112 I HN 0.115 nan 8.210 nan 0.000 0.597 113 L N 4.702 125.935 121.223 0.017 0.000 2.375 113 L HA 0.407 4.747 4.340 0.000 0.000 0.271 113 L C 0.314 177.192 176.870 0.014 0.000 1.107 113 L CA -0.615 54.237 54.840 0.020 0.000 0.806 113 L CB 0.529 42.608 42.059 0.032 0.000 1.146 113 L HN 0.587 nan 8.230 nan 0.000 0.447 114 R N 2.251 122.761 120.500 0.017 0.000 2.664 114 R HA 0.337 4.677 4.340 0.000 0.000 0.281 114 R C -2.450 173.928 176.300 0.128 0.000 1.383 114 R CA -2.221 53.876 56.100 -0.006 0.000 1.563 114 R CB 0.049 30.257 30.300 -0.152 0.000 1.131 114 R HN 0.286 nan 8.270 nan 0.000 0.599 115 P HA -0.089 nan 4.420 nan 0.000 0.266 115 P C -0.167 177.238 177.300 0.176 0.000 1.186 115 P CA 0.295 63.466 63.100 0.119 0.000 0.767 115 P CB 0.610 32.365 31.700 0.092 0.000 0.820 116 D N 1.775 122.204 120.400 0.049 0.000 2.488 116 D HA -0.029 4.611 4.640 0.000 0.000 0.238 116 D C 0.816 177.127 176.300 0.019 0.000 1.138 116 D CA 0.339 54.286 54.000 -0.088 0.000 0.873 116 D CB 0.336 41.053 40.800 -0.138 0.000 1.183 116 D HN 0.261 nan 8.370 nan 0.000 0.458 117 R N 3.244 123.762 120.500 0.030 0.000 2.502 117 R HA 0.072 4.412 4.340 0.000 0.000 0.292 117 R C -2.161 174.163 176.300 0.039 0.000 0.998 117 R CA -0.954 55.182 56.100 0.060 0.000 1.056 117 R CB 0.150 30.487 30.300 0.063 0.000 0.939 117 R HN 0.135 nan 8.270 nan 0.000 0.411 118 P HA -0.086 nan 4.420 nan 0.000 0.266 118 P C -0.274 177.042 177.300 0.027 0.000 1.193 118 P CA 0.191 63.328 63.100 0.060 0.000 0.770 118 P CB 0.562 32.321 31.700 0.098 0.000 0.836 119 Q N 0.598 120.405 119.800 0.011 0.000 2.269 119 Q HA -0.014 4.327 4.340 0.000 0.000 0.201 119 Q C 0.105 176.102 176.000 -0.005 0.000 0.946 119 Q CA 1.192 56.992 55.803 -0.004 0.000 0.877 119 Q CB 0.131 28.862 28.738 -0.011 0.000 0.963 119 Q HN 0.464 nan 8.270 nan 0.000 0.472 120 K N 0.375 120.778 120.400 0.005 0.000 2.426 120 K HA 0.383 4.703 4.320 0.000 0.000 0.251 120 K C -2.754 173.845 176.600 -0.002 0.000 0.941 120 K CA -2.349 53.940 56.287 0.004 0.000 0.808 120 K CB 1.972 34.485 32.500 0.022 0.000 1.265 120 K HN -0.252 nan 8.250 nan 0.000 0.432 121 P HA -0.040 nan 4.420 nan 0.000 0.265 121 P C -0.508 176.762 177.300 -0.049 0.000 1.187 121 P CA 0.533 63.517 63.100 -0.195 0.000 0.766 121 P CB 0.021 31.544 31.700 -0.296 0.000 0.820 122 F N -0.820 119.183 119.950 0.088 0.000 2.656 122 F HA -0.261 4.266 4.527 0.000 0.000 0.381 122 F C 1.292 176.996 175.800 -0.160 0.000 0.603 122 F CA 0.764 58.712 58.000 -0.087 0.000 1.335 122 F CB -1.985 36.933 39.000 -0.135 0.000 1.836 122 F HN 0.268 nan 8.300 nan 0.000 0.290 123 D N 0.595 121.027 120.400 0.053 0.000 2.097 123 D HA -0.025 4.616 4.640 0.000 0.000 0.197 123 D C 1.035 177.317 176.300 -0.030 0.000 0.984 123 D CA 1.559 55.562 54.000 0.006 0.000 0.826 123 D CB 0.088 40.900 40.800 0.021 0.000 0.973 123 D HN 0.347 nan 8.370 nan 0.000 0.460 124 K N -0.414 119.998 120.400 0.020 0.000 2.482 124 K HA 0.237 4.557 4.320 0.000 0.000 0.251 124 K C -1.564 175.147 176.600 0.187 0.000 0.936 124 K CA -0.568 55.707 56.287 -0.020 0.000 0.791 124 K CB 1.509 33.960 32.500 -0.081 0.000 1.213 124 K HN -0.275 nan 8.250 nan 0.000 0.428 125 F N 3.478 123.326 119.950 -0.171 0.000 2.436 125 F HA 0.459 4.986 4.527 0.000 0.000 0.340 125 F C -0.368 175.262 175.800 -0.283 0.000 1.113 125 F CA -1.083 56.859 58.000 -0.096 0.000 1.022 125 F CB 0.776 39.757 39.000 -0.031 0.000 1.128 125 F HN 0.342 nan 8.300 nan 0.000 0.466 126 F N 4.878 124.902 119.950 0.124 0.000 2.427 126 F HA 0.572 5.099 4.527 0.000 0.000 0.346 126 F C 0.400 176.179 175.800 -0.035 0.000 1.120 126 F CA -0.773 57.245 58.000 0.030 0.000 1.033 126 F CB 1.148 40.124 39.000 -0.041 0.000 1.126 126 F HN 0.287 nan 8.300 nan 0.000 0.462 127 I N -0.549 120.054 120.570 0.055 0.000 3.108 127 I HA 0.910 5.080 4.170 0.000 0.000 0.312 127 I C -1.519 174.578 176.117 -0.033 0.000 1.095 127 I CA -0.754 60.501 61.300 -0.075 0.000 1.000 127 I CB 2.548 40.391 38.000 -0.262 0.000 1.229 127 I HN 0.443 nan 8.210 nan 0.000 0.454 128 D N 0.726 121.150 120.400 0.039 0.000 2.951 128 D HA 0.328 4.968 4.640 0.000 0.000 0.262 128 D C -2.075 174.324 176.300 0.164 0.000 1.110 128 D CA -0.350 53.814 54.000 0.273 0.000 0.724 128 D CB 1.140 42.144 40.800 0.339 0.000 1.516 128 D HN 0.566 nan 8.370 nan 0.000 0.447 129 Y N 0.770 121.263 120.300 0.321 0.000 2.352 129 Y HA 0.635 5.186 4.550 0.000 0.000 0.326 129 Y C 0.423 176.335 175.900 0.020 0.000 1.166 129 Y CA -0.548 57.660 58.100 0.181 0.000 1.182 129 Y CB 1.360 39.903 38.460 0.138 0.000 1.216 129 Y HN 0.209 nan 8.280 nan 0.000 0.474 130 I N 1.846 122.473 120.570 0.094 0.000 2.562 130 I HA 0.760 4.930 4.170 0.000 0.000 0.301 130 I C 0.310 176.425 176.117 -0.004 0.000 1.003 130 I CA -0.304 60.906 61.300 -0.150 0.000 1.127 130 I CB 1.767 39.556 38.000 -0.352 0.000 1.304 130 I HN 0.800 nan 8.210 nan 0.000 0.446 131 G N 5.311 114.026 108.800 -0.141 0.000 2.353 131 G HA2 0.054 4.014 3.960 0.000 0.000 0.424 131 G HA3 0.054 4.014 3.960 0.000 0.000 0.424 131 G C -3.183 171.518 174.900 -0.331 0.000 1.320 131 G CA -1.076 43.768 45.100 -0.427 0.000 0.995 131 G HN 0.429 nan 8.290 nan 0.000 0.580 132 P HA 0.532 nan 4.420 nan 0.000 0.271 132 P C 0.043 177.098 177.300 -0.409 0.000 1.218 132 P CA -0.212 62.399 63.100 -0.815 0.000 0.780 132 P CB 0.914 32.342 31.700 -0.452 0.000 0.901 133 L N 3.141 124.156 121.223 -0.346 0.000 2.376 133 L HA 0.479 4.820 4.340 0.000 0.000 0.267 133 L C -2.029 174.867 176.870 0.044 0.000 1.035 133 L CA -2.542 52.188 54.840 -0.183 0.000 0.800 133 L CB 0.643 42.464 42.059 -0.396 0.000 1.290 133 L HN 0.198 nan 8.230 nan 0.000 0.462 134 P HA 0.100 nan 4.420 nan 0.000 0.266 134 P C -2.509 174.984 177.300 0.320 0.000 1.195 134 P CA -0.869 62.345 63.100 0.190 0.000 0.768 134 P CB -0.301 31.511 31.700 0.186 0.000 0.838 135 P HA 0.008 nan 4.420 nan 0.000 0.262 135 P C -0.297 177.014 177.300 0.019 0.000 1.182 135 P CA 0.797 63.965 63.100 0.113 0.000 0.761 135 P CB 0.344 32.066 31.700 0.036 0.000 0.795 136 S N 2.759 118.371 115.700 -0.147 0.000 2.672 136 S HA 0.172 4.642 4.470 0.000 0.000 0.291 136 S C -0.298 174.102 174.600 -0.333 0.000 1.145 136 S CA -0.347 57.604 58.200 -0.415 0.000 1.013 136 S CB 0.250 62.759 63.200 -1.151 0.000 1.017 136 S HN 0.406 nan 8.310 nan 0.000 0.487 137 Q N 2.125 121.763 119.800 -0.270 0.000 2.461 137 Q HA -0.233 4.107 4.340 0.000 0.000 0.264 137 Q C 0.938 176.832 176.000 -0.177 0.000 1.085 137 Q CA 1.548 57.185 55.803 -0.275 0.000 1.006 137 Q CB -1.928 26.428 28.738 -0.636 0.000 1.437 137 Q HN 1.786 nan 8.270 nan 0.000 0.514 138 G N -1.824 106.881 108.800 -0.157 0.000 2.159 138 G HA2 -0.350 3.610 3.960 0.000 0.000 0.256 138 G HA3 -0.350 3.610 3.960 0.000 0.000 0.256 138 G C -0.231 174.498 174.900 -0.285 0.000 0.977 138 G CA 0.484 45.457 45.100 -0.211 0.000 0.652 138 G HN 0.354 nan 8.290 nan 0.000 0.531 139 Y N -1.121 119.131 120.300 -0.079 0.000 2.387 139 Y HA 0.717 5.268 4.550 0.001 0.000 0.330 139 Y C 1.412 177.489 175.900 0.295 0.000 1.133 139 Y CA -0.658 57.509 58.100 0.112 0.000 1.152 139 Y CB 1.478 40.020 38.460 0.136 0.000 1.215 139 Y HN -0.037 nan 8.280 nan 0.000 0.466 140 L N 0.618 122.177 121.223 0.560 0.000 2.953 140 L HA 0.264 4.604 4.340 0.000 0.000 0.258 140 L C -0.952 175.951 176.870 0.055 0.000 1.100 140 L CA -0.006 55.035 54.840 0.334 0.000 0.971 140 L CB 0.649 42.824 42.059 0.193 0.000 1.474 140 L HN 0.568 nan 8.230 nan 0.000 0.540 141 Y N -0.875 119.623 120.300 0.330 0.000 2.633 141 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 141 Y C -0.289 175.785 175.900 0.290 0.000 1.045 141 Y CA -1.046 57.174 58.100 0.200 0.000 1.098 141 Y CB 2.232 40.743 38.460 0.086 0.000 1.296 141 Y HN -0.466 nan 8.280 nan 0.000 0.494 142 V N 2.521 122.667 119.914 0.387 0.000 2.577 142 V HA 0.285 4.405 4.120 0.000 0.000 0.303 142 V C -1.116 175.182 176.094 0.341 0.000 1.042 142 V CA -0.783 61.698 62.300 0.302 0.000 0.872 142 V CB 1.898 33.734 31.823 0.022 0.000 0.998 142 V HN 0.484 nan 8.190 nan 0.000 0.423 143 L N 6.710 128.098 121.223 0.275 0.000 2.290 143 L HA 0.577 4.917 4.340 0.000 0.000 0.284 143 L C -0.379 176.538 176.870 0.079 0.000 1.078 143 L CA 0.480 55.289 54.840 -0.050 0.000 0.815 143 L CB 1.263 43.320 42.059 -0.005 0.000 1.162 143 L HN 0.460 nan 8.230 nan 0.000 0.435 144 V N 6.098 126.034 119.914 0.036 0.000 2.448 144 V HA 0.543 4.663 4.120 0.000 0.000 0.295 144 V C -0.472 175.665 176.094 0.070 0.000 1.025 144 V CA -0.669 61.691 62.300 0.099 0.000 0.859 144 V CB 1.809 33.754 31.823 0.203 0.000 0.988 144 V HN 0.509 nan 8.190 nan 0.000 0.431 145 V N 5.410 125.381 119.914 0.096 0.000 2.487 145 V HA 0.586 4.706 4.120 0.000 0.000 0.298 145 V C -0.478 175.652 176.094 0.059 0.000 1.028 145 V CA -0.602 61.722 62.300 0.039 0.000 0.860 145 V CB 2.054 33.888 31.823 0.018 0.000 0.991 145 V HN 0.582 nan 8.190 nan 0.000 0.427 146 V N 3.319 123.228 119.914 -0.009 0.000 2.482 146 V HA 0.330 4.450 4.120 0.000 0.000 0.295 146 V C -0.501 175.638 176.094 0.076 0.000 1.026 146 V CA -0.631 61.692 62.300 0.039 0.000 0.856 146 V CB 1.970 33.807 31.823 0.024 0.000 1.001 146 V HN 1.013 nan 8.190 nan 0.000 0.424 147 D N 3.830 124.294 120.400 0.107 0.000 2.383 147 D HA 0.316 4.956 4.640 0.000 0.000 0.252 147 D C 1.437 177.870 176.300 0.223 0.000 1.166 147 D CA 0.724 54.857 54.000 0.222 0.000 0.879 147 D CB 1.866 42.797 40.800 0.218 0.000 1.164 147 D HN 0.567 nan 8.370 nan 0.000 0.462 148 G N 3.772 112.770 108.800 0.331 0.000 2.469 148 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 148 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 148 G C 1.244 176.234 174.900 0.151 0.000 1.136 148 G CA 0.566 45.861 45.100 0.326 0.000 0.759 148 G HN 0.555 nan 8.290 nan 0.000 0.562 149 M N 1.390 121.049 119.600 0.098 0.000 2.248 149 M HA -0.007 4.474 4.480 0.000 0.000 0.265 149 M C 2.547 178.853 176.300 0.009 0.000 1.079 149 M CA 2.123 57.446 55.300 0.039 0.000 1.150 149 M CB -0.642 31.961 32.600 0.005 0.000 1.366 149 M HN 0.353 nan 8.290 nan 0.000 0.433 150 T N -3.605 110.945 114.554 -0.008 0.000 3.037 150 T HA 0.285 4.635 4.350 0.000 0.000 0.252 150 T C 1.470 176.175 174.700 0.009 0.000 1.073 150 T CA 0.911 62.997 62.100 -0.023 0.000 1.091 150 T CB -0.110 68.709 68.868 -0.081 0.000 0.935 150 T HN 0.578 nan 8.240 nan 0.000 0.488 151 G N 1.125 109.934 108.800 0.015 0.000 2.189 151 G HA2 -0.280 3.681 3.960 0.000 0.000 0.267 151 G HA3 -0.280 3.681 3.960 0.000 0.000 0.267 151 G C -0.057 174.808 174.900 -0.058 0.000 0.975 151 G CA 0.124 45.212 45.100 -0.020 0.000 0.644 151 G HN 0.663 nan 8.290 nan 0.000 0.537 152 F N 2.350 122.172 119.950 -0.214 0.000 2.572 152 F HA 0.485 5.012 4.527 0.000 0.000 0.370 152 F C 0.778 176.305 175.800 -0.455 0.000 1.103 152 F CA 1.194 58.961 58.000 -0.388 0.000 1.286 152 F CB 0.856 39.538 39.000 -0.530 0.000 1.105 152 F HN 0.031 nan 8.300 nan 0.000 0.583 153 T N 5.795 119.871 114.554 -0.798 0.000 2.861 153 T HA 0.290 4.640 4.350 0.000 0.000 0.287 153 T C -1.149 173.227 174.700 -0.539 0.000 1.003 153 T CA -0.508 61.329 62.100 -0.439 0.000 0.977 153 T CB 0.994 69.667 68.868 -0.326 0.000 0.996 153 T HN 0.462 nan 8.240 nan 0.000 0.448 154 W N 3.229 124.432 121.300 -0.161 0.000 2.632 154 W HA 0.594 5.254 4.660 0.000 0.000 0.328 154 W C -1.096 175.224 176.519 -0.332 0.000 1.044 154 W CA -0.910 56.303 57.345 -0.219 0.000 1.225 154 W CB 1.467 30.884 29.460 -0.072 0.000 1.396 154 W HN 0.323 nan 8.180 nan 0.000 0.499 155 L N 3.813 124.851 121.223 -0.308 0.000 2.333 155 L HA 0.471 4.811 4.340 0.000 0.000 0.280 155 L C -1.353 175.249 176.870 -0.447 0.000 1.004 155 L CA -1.026 53.660 54.840 -0.257 0.000 0.820 155 L CB 1.134 43.101 42.059 -0.153 0.000 1.247 155 L HN 0.270 nan 8.230 nan 0.000 0.416 156 Y N 3.283 123.652 120.300 0.115 0.000 2.338 156 Y HA 0.399 4.949 4.550 0.000 0.000 0.333 156 Y C -2.271 173.742 175.900 0.188 0.000 0.968 156 Y CA -2.664 55.511 58.100 0.125 0.000 1.123 156 Y CB 1.792 40.332 38.460 0.133 0.000 1.165 156 Y HN 0.373 nan 8.280 nan 0.000 0.452 157 P HA 0.139 nan 4.420 nan 0.000 0.276 157 P C -0.288 177.336 177.300 0.539 0.000 1.230 157 P CA 0.022 63.357 63.100 0.393 0.000 0.776 157 P CB 1.567 33.297 31.700 0.050 0.000 0.888 158 T N -0.899 114.083 114.554 0.713 0.000 2.883 158 T HA 0.382 4.732 4.350 0.000 0.000 0.296 158 T C 0.737 175.777 174.700 0.568 0.000 1.117 158 T CA -0.828 61.656 62.100 0.639 0.000 1.006 158 T CB 1.852 70.973 68.868 0.421 0.000 1.191 158 T HN 0.198 nan 8.240 nan 0.000 0.508 159 K N 0.091 120.644 120.400 0.256 0.000 2.361 159 K HA 0.520 4.841 4.320 0.000 0.000 0.196 159 K C 0.653 177.316 176.600 0.106 0.000 1.039 159 K CA 0.375 56.721 56.287 0.099 0.000 1.001 159 K CB 0.407 32.848 32.500 -0.098 0.000 0.795 159 K HN 0.774 nan 8.250 nan 0.000 0.495 160 A N 1.421 124.200 122.820 -0.069 0.000 2.604 160 A HA 0.350 4.670 4.320 0.000 0.000 0.295 160 A C -2.775 174.326 177.584 -0.806 0.000 1.067 160 A CA -1.198 50.561 52.037 -0.463 0.000 0.683 160 A CB 1.213 20.033 19.000 -0.299 0.000 1.281 160 A HN -0.165 nan 8.150 nan 0.000 0.407 161 P HA 0.150 nan 4.420 nan 0.000 0.218 161 P C -0.053 176.722 177.300 -0.875 0.000 1.793 161 P CA 0.283 62.412 63.100 -1.618 0.000 0.941 161 P CB -0.435 30.392 31.700 -1.454 0.000 1.919 162 S N -1.033 114.350 115.700 -0.529 0.000 2.651 162 S HA 0.319 4.789 4.470 0.000 0.000 0.291 162 S C 1.383 175.881 174.600 -0.170 0.000 1.141 162 S CA -0.340 57.685 58.200 -0.290 0.000 1.027 162 S CB 0.711 63.791 63.200 -0.199 0.000 1.043 162 S HN 0.036 nan 8.310 nan 0.000 0.530 163 T N 2.272 116.735 114.554 -0.152 0.000 2.635 163 T HA -0.185 4.165 4.350 0.000 0.000 0.267 163 T C 2.248 176.918 174.700 -0.050 0.000 1.040 163 T CA 2.279 64.320 62.100 -0.099 0.000 1.156 163 T CB -0.863 67.994 68.868 -0.019 0.000 0.863 163 T HN 0.924 nan 8.240 nan 0.000 0.430 164 S N 1.691 117.368 115.700 -0.037 0.000 2.399 164 S HA 0.002 4.472 4.470 0.000 0.000 0.231 164 S C 2.303 176.893 174.600 -0.016 0.000 1.022 164 S CA 1.087 59.277 58.200 -0.017 0.000 0.983 164 S CB -0.462 62.733 63.200 -0.009 0.000 0.803 164 S HN 0.510 nan 8.310 nan 0.000 0.480 165 A N 1.035 123.851 122.820 -0.007 0.000 2.021 165 A HA 0.136 4.457 4.320 0.000 0.000 0.216 165 A C 2.317 179.929 177.584 0.047 0.000 1.163 165 A CA 1.434 53.498 52.037 0.045 0.000 0.676 165 A CB -1.192 17.858 19.000 0.083 0.000 0.818 165 A HN 0.574 nan 8.150 nan 0.000 0.453 166 T N -0.320 114.253 114.554 0.032 0.000 2.777 166 T HA -0.097 4.253 4.350 0.000 0.000 0.266 166 T C 1.895 176.477 174.700 -0.198 0.000 1.040 166 T CA 1.523 63.609 62.100 -0.025 0.000 1.141 166 T CB -0.347 68.487 68.868 -0.056 0.000 0.868 166 T HN 0.130 nan 8.240 nan 0.000 0.444 167 V N 1.781 121.554 119.914 -0.234 0.000 2.261 167 V HA -0.210 3.910 4.120 0.000 0.000 0.246 167 V C 2.525 178.477 176.094 -0.238 0.000 1.047 167 V CA 1.635 63.677 62.300 -0.430 0.000 1.015 167 V CB -0.495 31.165 31.823 -0.273 0.000 0.642 167 V HN 0.474 nan 8.190 nan 0.000 0.446 168 K N -0.024 120.313 120.400 -0.106 0.000 2.044 168 K HA -0.204 4.116 4.320 0.000 0.000 0.210 168 K C 2.380 178.905 176.600 -0.125 0.000 1.049 168 K CA 1.987 58.243 56.287 -0.051 0.000 0.927 168 K CB -0.423 32.078 32.500 0.002 0.000 0.713 168 K HN 0.399 nan 8.250 nan 0.000 0.443 169 S N 1.329 116.893 115.700 -0.227 0.000 2.355 169 S HA -0.028 4.443 4.470 0.000 0.000 0.222 169 S C 1.982 176.250 174.600 -0.553 0.000 1.031 169 S CA 0.881 58.752 58.200 -0.549 0.000 0.993 169 S CB -0.142 62.706 63.200 -0.586 0.000 0.859 169 S HN 0.195 nan 8.310 nan 0.000 0.453 170 L N 1.684 122.715 121.223 -0.321 0.000 2.201 170 L HA -0.078 4.263 4.340 0.000 0.000 0.212 170 L C 2.035 178.970 176.870 0.108 0.000 1.105 170 L CA 0.667 55.431 54.840 -0.128 0.000 0.775 170 L CB -0.633 41.298 42.059 -0.213 0.000 0.913 170 L HN 0.256 nan 8.230 nan 0.000 0.440 171 N N -0.139 118.630 118.700 0.114 0.000 2.166 171 N HA -0.148 4.592 4.740 0.000 0.000 0.186 171 N C 1.873 177.435 175.510 0.087 0.000 1.019 171 N CA 1.068 54.235 53.050 0.196 0.000 0.856 171 N CB -0.375 38.221 38.487 0.182 0.000 0.993 171 N HN 0.090 nan 8.380 nan 0.000 0.426 172 V N 1.097 121.013 119.914 0.004 0.000 2.427 172 V HA -0.149 3.971 4.120 0.000 0.000 0.248 172 V C 2.215 178.351 176.094 0.070 0.000 1.051 172 V CA 1.013 63.335 62.300 0.037 0.000 1.048 172 V CB -0.370 31.475 31.823 0.037 0.000 0.666 172 V HN 0.213 nan 8.190 nan 0.000 0.456 173 L N 0.825 122.056 121.223 0.013 0.000 2.068 173 L HA -0.075 4.265 4.340 0.000 0.000 0.204 173 L C 2.716 179.589 176.870 0.005 0.000 1.076 173 L CA 2.754 57.592 54.840 -0.003 0.000 0.753 173 L CB -1.278 40.707 42.059 -0.124 0.000 0.910 173 L HN 0.544 nan 8.230 nan 0.000 0.439 174 T N -3.707 110.878 114.554 0.053 0.000 2.929 174 T HA -0.143 4.207 4.350 0.000 0.000 0.271 174 T C 1.949 176.640 174.700 -0.015 0.000 1.085 174 T CA 1.288 63.403 62.100 0.025 0.000 1.125 174 T CB -0.902 68.006 68.868 0.067 0.000 0.874 174 T HN 0.354 nan 8.240 nan 0.000 0.494 175 S N 1.438 117.153 115.700 0.024 0.000 2.400 175 S HA -0.114 4.356 4.470 0.000 0.000 0.234 175 S C 1.790 176.393 174.600 0.005 0.000 1.049 175 S CA 1.486 59.699 58.200 0.021 0.000 1.039 175 S CB -0.416 62.820 63.200 0.060 0.000 0.856 175 S HN 0.475 nan 8.310 nan 0.000 0.465 176 I N 0.180 120.760 120.570 0.016 0.000 2.400 176 I HA 0.268 4.438 4.170 0.000 0.000 0.248 176 I C 1.014 177.044 176.117 -0.145 0.000 1.109 176 I CA 0.504 61.818 61.300 0.024 0.000 1.425 176 I CB -1.392 36.716 38.000 0.179 0.000 1.094 176 I HN 0.249 nan 8.210 nan 0.000 0.425 177 A N 0.193 122.846 122.820 -0.278 0.000 2.599 177 A HA 0.583 4.904 4.320 0.000 0.000 0.294 177 A C -1.040 176.277 177.584 -0.445 0.000 1.055 177 A CA -0.520 51.177 52.037 -0.567 0.000 0.683 177 A CB 1.097 19.238 19.000 -1.432 0.000 1.278 177 A HN -0.051 nan 8.150 nan 0.000 0.412 178 I N 2.467 122.789 120.570 -0.413 0.000 2.385 178 I HA 0.452 4.622 4.170 0.000 0.000 0.294 178 I C -2.053 173.843 176.117 -0.369 0.000 0.988 178 I CA -1.574 59.529 61.300 -0.327 0.000 1.265 178 I CB 1.437 39.276 38.000 -0.268 0.000 1.388 178 I HN 0.506 nan 8.210 nan 0.000 0.480 179 P HA 0.404 nan 4.420 nan 0.000 0.287 179 P C -0.059 177.070 177.300 -0.285 0.000 1.279 179 P CA -0.695 62.139 63.100 -0.444 0.000 0.867 179 P CB 1.946 33.059 31.700 -0.978 0.000 1.127 180 K N -0.001 120.283 120.400 -0.193 0.000 1.984 180 K HA 0.042 4.363 4.320 0.000 0.000 0.209 180 K C 0.516 177.049 176.600 -0.112 0.000 1.046 180 K CA 1.232 57.442 56.287 -0.128 0.000 0.934 180 K CB -0.202 32.251 32.500 -0.079 0.000 0.717 180 K HN 0.252 nan 8.250 nan 0.000 0.438 181 V N 1.438 121.278 119.914 -0.123 0.000 2.680 181 V HA 0.345 4.465 4.120 0.000 0.000 0.309 181 V C -0.515 175.481 176.094 -0.163 0.000 1.052 181 V CA -0.780 61.452 62.300 -0.112 0.000 0.908 181 V CB 2.011 33.799 31.823 -0.059 0.000 1.001 181 V HN 0.121 nan 8.190 nan 0.000 0.431 182 I N 3.078 123.542 120.570 -0.176 0.000 2.382 182 I HA 0.382 4.552 4.170 0.000 0.000 0.286 182 I C -0.525 175.431 176.117 -0.268 0.000 1.002 182 I CA -0.401 60.819 61.300 -0.133 0.000 1.135 182 I CB 1.281 39.270 38.000 -0.018 0.000 1.288 182 I HN 0.729 nan 8.210 nan 0.000 0.448 183 H N 5.647 124.464 119.070 -0.422 0.000 2.489 183 H HA 0.617 5.174 4.556 0.000 0.000 0.322 183 H C -0.366 174.792 175.328 -0.284 0.000 1.091 183 H CA -0.163 55.627 56.048 -0.430 0.000 1.291 183 H CB 1.083 30.468 29.762 -0.629 0.000 1.436 183 H HN 0.630 nan 8.280 nan 0.000 0.480 184 S N 2.873 118.412 115.700 -0.268 0.000 2.638 184 S HA 0.280 4.750 4.470 0.000 0.000 0.274 184 S C -0.895 173.819 174.600 0.189 0.000 1.157 184 S CA -0.897 57.280 58.200 -0.039 0.000 0.826 184 S CB 1.481 64.409 63.200 -0.454 0.000 1.139 184 S HN 0.792 nan 8.310 nan 0.000 0.474 185 D N 0.383 121.004 120.400 0.368 0.000 2.356 185 D HA 0.182 4.822 4.640 0.000 0.000 0.258 185 D C 0.247 176.813 176.300 0.444 0.000 1.279 185 D CA -0.269 53.949 54.000 0.364 0.000 1.016 185 D CB -0.038 40.921 40.800 0.266 0.000 1.107 185 D HN 0.661 nan 8.370 nan 0.000 0.544 186 Q N -0.930 119.014 119.800 0.240 0.000 2.242 186 Q HA 0.281 4.622 4.340 0.000 0.000 0.246 186 Q C 0.334 176.354 176.000 0.033 0.000 0.883 186 Q CA -0.472 55.405 55.803 0.123 0.000 0.984 186 Q CB 0.631 29.372 28.738 0.004 0.000 1.096 186 Q HN 0.549 nan 8.270 nan 0.000 0.452 187 G N 0.067 108.892 108.800 0.041 0.000 2.414 187 G HA2 0.141 4.102 3.960 0.000 0.000 0.236 187 G HA3 0.141 4.102 3.960 0.000 0.000 0.236 187 G C 0.998 175.759 174.900 -0.232 0.000 1.293 187 G CA 0.241 45.247 45.100 -0.157 0.000 0.869 187 G HN 0.370 nan 8.290 nan 0.000 0.556 188 A N 2.587 125.277 122.820 -0.217 0.000 1.927 188 A HA -0.048 4.272 4.320 0.000 0.000 0.220 188 A C 2.839 180.284 177.584 -0.231 0.000 1.185 188 A CA 2.825 54.753 52.037 -0.181 0.000 0.639 188 A CB -0.874 18.033 19.000 -0.156 0.000 0.820 188 A HN 1.576 nan 8.150 nan 0.000 0.451 189 A N -1.307 121.261 122.820 -0.420 0.000 1.948 189 A HA -0.068 4.253 4.320 0.000 0.000 0.220 189 A C 1.752 179.102 177.584 -0.390 0.000 1.177 189 A CA 1.892 53.648 52.037 -0.469 0.000 0.636 189 A CB -0.683 17.943 19.000 -0.625 0.000 0.815 189 A HN 0.548 nan 8.150 nan 0.000 0.449 190 F N -0.251 119.603 119.950 -0.160 0.000 2.698 190 F HA 0.092 4.620 4.527 0.000 0.000 0.295 190 F C 2.341 178.340 175.800 0.331 0.000 1.124 190 F CA 1.060 58.988 58.000 -0.121 0.000 1.426 190 F CB -0.864 38.193 39.000 0.095 0.000 1.120 190 F HN 0.287 nan 8.300 nan 0.000 0.583 191 T N -3.107 111.602 114.554 0.258 0.000 3.022 191 T HA 0.101 4.451 4.350 0.000 0.000 0.250 191 T C 0.969 175.737 174.700 0.114 0.000 1.060 191 T CA 0.222 62.376 62.100 0.091 0.000 1.013 191 T CB -0.642 68.143 68.868 -0.138 0.000 0.982 191 T HN 0.114 nan 8.240 nan 0.000 0.508 192 S N 2.144 117.930 115.700 0.143 0.000 2.568 192 S HA 0.154 4.625 4.470 0.000 0.000 0.282 192 S C 1.573 176.289 174.600 0.193 0.000 1.338 192 S CA -0.056 58.219 58.200 0.126 0.000 1.045 192 S CB 1.028 64.288 63.200 0.100 0.000 0.873 192 S HN 0.456 nan 8.310 nan 0.000 0.516 193 S N 2.326 118.104 115.700 0.130 0.000 2.402 193 S HA -0.125 4.346 4.470 0.000 0.000 0.229 193 S C 1.743 176.437 174.600 0.157 0.000 1.021 193 S CA 1.224 59.501 58.200 0.129 0.000 0.974 193 S CB -1.468 61.781 63.200 0.081 0.000 0.800 193 S HN 0.830 nan 8.310 nan 0.000 0.484 194 T N 1.873 116.522 114.554 0.159 0.000 2.737 194 T HA -0.068 4.282 4.350 0.000 0.000 0.269 194 T C 1.261 176.128 174.700 0.278 0.000 1.040 194 T CA 1.537 63.745 62.100 0.180 0.000 1.142 194 T CB -0.529 68.429 68.868 0.149 0.000 0.861 194 T HN 0.442 nan 8.240 nan 0.000 0.456 195 F N 1.986 122.025 119.950 0.148 0.000 2.128 195 F HA 0.149 4.676 4.527 0.000 0.000 0.295 195 F C 2.467 178.431 175.800 0.273 0.000 1.100 195 F CA 0.556 58.679 58.000 0.204 0.000 1.260 195 F CB -0.925 38.193 39.000 0.197 0.000 1.009 195 F HN 0.138 nan 8.300 nan 0.000 0.476 196 A N 0.147 123.095 122.820 0.214 0.000 1.892 196 A HA -0.271 4.049 4.320 0.000 0.000 0.218 196 A C 2.132 179.735 177.584 0.032 0.000 1.188 196 A CA 2.151 54.245 52.037 0.095 0.000 0.631 196 A CB -1.063 18.023 19.000 0.142 0.000 0.822 196 A HN 0.532 nan 8.150 nan 0.000 0.447 197 E N -1.733 118.513 120.200 0.077 0.000 2.049 197 E HA -0.276 4.074 4.350 0.000 0.000 0.198 197 E C 1.740 178.354 176.600 0.024 0.000 1.007 197 E CA 1.546 57.975 56.400 0.048 0.000 0.809 197 E CB -0.320 29.426 29.700 0.076 0.000 0.749 197 E HN 0.846 nan 8.360 nan 0.000 0.450 198 W N 1.132 122.371 121.300 -0.102 0.000 2.331 198 W HA -0.275 4.385 4.660 0.000 0.000 0.291 198 W C 2.191 178.575 176.519 -0.225 0.000 1.214 198 W CA 2.134 59.396 57.345 -0.138 0.000 1.228 198 W CB -0.127 29.271 29.460 -0.103 0.000 1.135 198 W HN 0.063 nan 8.180 nan 0.000 0.537 199 A N 0.060 122.761 122.820 -0.198 0.000 1.874 199 A HA -0.122 4.198 4.320 0.000 0.000 0.214 199 A C 2.014 179.399 177.584 -0.331 0.000 1.189 199 A CA 1.614 53.430 52.037 -0.368 0.000 0.615 199 A CB -0.908 17.934 19.000 -0.263 0.000 0.830 199 A HN 0.317 nan 8.150 nan 0.000 0.443 200 K N -0.012 120.269 120.400 -0.198 0.000 2.063 200 K HA -0.200 4.120 4.320 0.000 0.000 0.208 200 K C 1.829 178.320 176.600 -0.182 0.000 1.048 200 K CA 1.707 57.908 56.287 -0.142 0.000 0.928 200 K CB -0.204 32.252 32.500 -0.074 0.000 0.713 200 K HN 0.578 nan 8.250 nan 0.000 0.442 201 E N -0.210 119.858 120.200 -0.221 0.000 2.219 201 E HA -0.196 4.154 4.350 0.000 0.000 0.198 201 E C 1.289 177.715 176.600 -0.290 0.000 0.998 201 E CA 1.224 57.483 56.400 -0.236 0.000 0.818 201 E CB 0.130 29.674 29.700 -0.262 0.000 0.741 201 E HN 0.288 nan 8.360 nan 0.000 0.477 202 R N -1.485 118.781 120.500 -0.390 0.000 2.508 202 R HA 0.181 4.522 4.340 0.000 0.000 0.300 202 R C 0.810 176.931 176.300 -0.298 0.000 0.970 202 R CA 0.413 56.277 56.100 -0.393 0.000 1.102 202 R CB 1.241 31.181 30.300 -0.599 0.000 1.246 202 R HN 0.141 nan 8.270 nan 0.000 0.539 203 G N 1.953 110.610 108.800 -0.239 0.000 2.179 203 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 203 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 203 G C 0.107 174.907 174.900 -0.166 0.000 1.010 203 G CA 0.041 45.038 45.100 -0.172 0.000 0.736 203 G HN 0.262 nan 8.290 nan 0.000 0.513 204 I N 0.601 121.042 120.570 -0.215 0.000 2.371 204 I HA 0.337 4.507 4.170 0.000 0.000 0.290 204 I C 0.686 176.738 176.117 -0.109 0.000 1.028 204 I CA -1.028 60.161 61.300 -0.184 0.000 1.345 204 I CB 0.958 38.809 38.000 -0.247 0.000 1.407 204 I HN 0.253 nan 8.210 nan 0.000 0.501 205 H N 6.931 125.908 119.070 -0.156 0.000 2.562 205 H HA 0.463 5.019 4.556 0.000 0.000 0.314 205 H C -0.977 174.253 175.328 -0.163 0.000 1.079 205 H CA -0.328 55.641 56.048 -0.132 0.000 1.349 205 H CB 0.768 30.466 29.762 -0.106 0.000 1.432 205 H HN 0.441 nan 8.280 nan 0.000 0.479 206 L N 4.794 125.571 121.223 -0.744 0.000 2.292 206 L HA 0.304 4.644 4.340 0.000 0.000 0.284 206 L C 0.294 176.541 176.870 -1.039 0.000 1.065 206 L CA -0.279 54.104 54.840 -0.761 0.000 0.806 206 L CB 1.046 42.780 42.059 -0.542 0.000 1.175 206 L HN 0.692 nan 8.230 nan 0.000 0.431 207 E N 2.859 122.526 120.200 -0.888 0.000 2.210 207 E HA 0.497 4.847 4.350 0.000 0.000 0.266 207 E C -1.665 174.399 176.600 -0.894 0.000 0.883 207 E CA -0.639 55.384 56.400 -0.627 0.000 0.761 207 E CB 1.431 30.947 29.700 -0.307 0.000 1.156 207 E HN 0.284 nan 8.360 nan 0.000 0.412 208 F N 1.604 121.377 119.950 -0.295 0.000 2.469 208 F HA 0.338 4.865 4.527 0.000 0.000 0.332 208 F C 0.617 176.291 175.800 -0.209 0.000 1.103 208 F CA -0.663 57.178 58.000 -0.265 0.000 0.979 208 F CB 2.128 41.087 39.000 -0.069 0.000 1.137 208 F HN 0.283 nan 8.300 nan 0.000 0.463 209 S N 0.910 116.652 115.700 0.070 0.000 2.572 209 S HA 0.178 4.648 4.470 0.000 0.000 0.279 209 S C 0.073 174.828 174.600 0.258 0.000 1.341 209 S CA -0.678 57.700 58.200 0.298 0.000 1.043 209 S CB 0.350 63.801 63.200 0.419 0.000 0.887 209 S HN 0.721 nan 8.310 nan 0.000 0.516 210 T N 2.406 117.107 114.554 0.246 0.000 2.937 210 T HA 0.189 4.539 4.350 0.000 0.000 0.316 210 T C -2.479 172.356 174.700 0.225 0.000 1.079 210 T CA -1.247 60.969 62.100 0.193 0.000 1.131 210 T CB -0.229 68.715 68.868 0.126 0.000 1.000 210 T HN 0.331 nan 8.240 nan 0.000 0.549 211 P HA 0.086 nan 4.420 nan 0.000 0.271 211 P C -0.423 177.088 177.300 0.353 0.000 1.218 211 P CA -0.348 62.899 63.100 0.245 0.000 0.780 211 P CB -0.133 31.727 31.700 0.267 0.000 0.901 212 Y N -0.583 119.809 120.300 0.153 0.000 3.037 212 Y HA -0.244 4.306 4.550 0.000 0.000 0.204 212 Y C 0.673 176.699 175.900 0.211 0.000 1.275 212 Y CA 1.127 59.312 58.100 0.143 0.000 1.066 212 Y CB -2.203 36.315 38.460 0.097 0.000 1.305 212 Y HN 0.577 nan 8.280 nan 0.000 0.499 213 H N 0.722 119.888 119.070 0.160 0.000 2.643 213 H HA 0.155 4.711 4.556 0.000 0.000 0.229 213 H C -2.259 173.143 175.328 0.123 0.000 1.410 213 H CA -1.326 54.809 56.048 0.145 0.000 1.458 213 H CB 1.349 31.202 29.762 0.153 0.000 1.792 213 H HN 0.047 nan 8.280 nan 0.000 0.563 214 P HA -0.110 nan 4.420 nan 0.000 0.228 214 P C 0.999 178.224 177.300 -0.125 0.000 1.151 214 P CA 0.661 63.740 63.100 -0.034 0.000 0.770 214 P CB 0.456 32.153 31.700 -0.005 0.000 0.786 215 Q N -0.014 119.587 119.800 -0.333 0.000 2.181 215 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 215 Q C 2.416 178.338 176.000 -0.129 0.000 0.980 215 Q CA 1.731 57.369 55.803 -0.275 0.000 0.862 215 Q CB -0.923 27.592 28.738 -0.373 0.000 0.905 215 Q HN 0.222 nan 8.270 nan 0.000 0.429 216 S N -0.178 115.516 115.700 -0.010 0.000 2.399 216 S HA -0.063 4.407 4.470 0.000 0.000 0.231 216 S C 1.444 176.072 174.600 0.046 0.000 1.022 216 S CA 1.007 59.306 58.200 0.164 0.000 0.983 216 S CB -0.048 63.392 63.200 0.401 0.000 0.803 216 S HN 0.237 nan 8.310 nan 0.000 0.480 217 S N 0.943 116.682 115.700 0.065 0.000 2.679 217 S HA 0.230 4.701 4.470 0.000 0.000 0.233 217 S C 1.787 176.275 174.600 -0.186 0.000 0.951 217 S CA 0.033 58.246 58.200 0.022 0.000 0.973 217 S CB 0.019 63.337 63.200 0.196 0.000 0.778 217 S HN 0.598 nan 8.310 nan 0.000 0.477 218 G N 2.731 111.387 108.800 -0.239 0.000 2.547 218 G HA2 -0.287 3.673 3.960 0.000 0.000 0.221 218 G HA3 -0.287 3.673 3.960 0.000 0.000 0.221 218 G C 1.627 176.327 174.900 -0.333 0.000 1.140 218 G CA 0.846 45.794 45.100 -0.254 0.000 0.760 218 G HN 0.366 nan 8.290 nan 0.000 0.583 219 K N -0.200 119.872 120.400 -0.547 0.000 2.032 219 K HA -0.062 4.258 4.320 0.000 0.000 0.209 219 K C 2.587 178.970 176.600 -0.362 0.000 1.048 219 K CA 1.485 57.448 56.287 -0.541 0.000 0.927 219 K CB -0.755 31.162 32.500 -0.971 0.000 0.712 219 K HN 0.286 nan 8.250 nan 0.000 0.441 220 V N 1.364 121.087 119.914 -0.319 0.000 2.649 220 V HA -0.116 4.004 4.120 0.000 0.000 0.248 220 V C 1.924 177.719 176.094 -0.498 0.000 1.054 220 V CA 1.430 63.575 62.300 -0.257 0.000 1.073 220 V CB -0.055 31.720 31.823 -0.080 0.000 0.699 220 V HN 0.231 nan 8.190 nan 0.000 0.463 221 E N 0.550 120.508 120.200 -0.403 0.000 2.077 221 E HA -0.237 4.113 4.350 0.000 0.000 0.193 221 E C 2.317 178.715 176.600 -0.337 0.000 0.989 221 E CA 1.368 57.517 56.400 -0.417 0.000 0.800 221 E CB -0.361 29.248 29.700 -0.151 0.000 0.746 221 E HN 0.478 nan 8.360 nan 0.000 0.452 222 R N 1.541 121.894 120.500 -0.245 0.000 2.148 222 R HA -0.080 4.261 4.340 0.000 0.000 0.227 222 R C 1.908 178.124 176.300 -0.139 0.000 1.103 222 R CA 1.242 57.249 56.100 -0.155 0.000 0.983 222 R CB -0.162 30.054 30.300 -0.140 0.000 0.874 222 R HN -0.138 nan 8.270 nan 0.000 0.451 223 K N -0.573 119.707 120.400 -0.199 0.000 2.211 223 K HA -0.073 4.247 4.320 0.000 0.000 0.203 223 K C 1.602 178.177 176.600 -0.042 0.000 1.050 223 K CA 1.327 57.532 56.287 -0.137 0.000 0.945 223 K CB -0.271 32.135 32.500 -0.157 0.000 0.732 223 K HN 0.314 nan 8.250 nan 0.000 0.451 224 H N -0.505 118.527 119.070 -0.062 0.000 2.289 224 H HA -0.132 4.425 4.556 0.000 0.000 0.296 224 H C 2.167 177.455 175.328 -0.067 0.000 1.091 224 H CA 1.749 57.761 56.048 -0.061 0.000 1.274 224 H CB -0.920 28.816 29.762 -0.043 0.000 1.364 224 H HN 0.284 nan 8.280 nan 0.000 0.490 225 S N 0.338 116.086 115.700 0.081 0.000 2.374 225 S HA -0.173 4.297 4.470 0.000 0.000 0.227 225 S C 1.686 176.278 174.600 -0.013 0.000 1.037 225 S CA 1.818 60.027 58.200 0.016 0.000 1.024 225 S CB -0.112 63.086 63.200 -0.003 0.000 0.861 225 S HN 0.344 nan 8.310 nan 0.000 0.456 226 D N 1.070 121.455 120.400 -0.024 0.000 2.149 226 D HA 0.031 4.671 4.640 0.000 0.000 0.201 226 D C 1.982 178.256 176.300 -0.044 0.000 0.972 226 D CA 1.128 55.103 54.000 -0.041 0.000 0.835 226 D CB -0.397 40.368 40.800 -0.058 0.000 0.966 226 D HN 0.492 nan 8.370 nan 0.000 0.476 227 I N 0.975 121.523 120.570 -0.036 0.000 2.113 227 I HA -0.269 3.901 4.170 0.000 0.000 0.238 227 I C 2.328 178.408 176.117 -0.061 0.000 1.070 227 I CA 1.225 62.495 61.300 -0.050 0.000 1.332 227 I CB -0.184 37.796 38.000 -0.034 0.000 1.044 227 I HN -0.092 nan 8.210 nan 0.000 0.402 228 K N 0.288 120.649 120.400 -0.064 0.000 2.097 228 K HA -0.211 4.110 4.320 0.000 0.000 0.206 228 K C 2.291 178.857 176.600 -0.056 0.000 1.049 228 K CA 1.277 57.514 56.287 -0.083 0.000 0.933 228 K CB -0.199 32.249 32.500 -0.087 0.000 0.717 228 K HN 0.176 nan 8.250 nan 0.000 0.442 229 R N 0.746 121.221 120.500 -0.043 0.000 2.081 229 R HA -0.138 4.202 4.340 0.000 0.000 0.235 229 R C 2.211 178.491 176.300 -0.033 0.000 1.131 229 R CA 1.122 57.201 56.100 -0.035 0.000 0.960 229 R CB -0.170 30.110 30.300 -0.032 0.000 0.856 229 R HN 0.084 nan 8.270 nan 0.000 0.436 230 L N 0.676 121.877 121.223 -0.037 0.000 2.109 230 L HA -0.018 4.322 4.340 0.000 0.000 0.207 230 L C 1.869 178.726 176.870 -0.022 0.000 1.086 230 L CA 1.448 56.269 54.840 -0.033 0.000 0.760 230 L CB -0.356 41.677 42.059 -0.042 0.000 0.910 230 L HN 0.226 nan 8.230 nan 0.000 0.437 231 L N -1.074 120.134 121.223 -0.025 0.000 2.042 231 L HA -0.248 4.093 4.340 0.000 0.000 0.210 231 L C 2.324 179.198 176.870 0.006 0.000 1.076 231 L CA 1.808 56.646 54.840 -0.003 0.000 0.749 231 L CB -0.928 41.117 42.059 -0.023 0.000 0.893 231 L HN 0.279 nan 8.230 nan 0.000 0.432 232 T N -0.379 114.167 114.554 -0.012 0.000 2.643 232 T HA -0.196 4.154 4.350 0.000 0.000 0.264 232 T C 1.851 176.551 174.700 0.000 0.000 1.045 232 T CA 1.356 63.452 62.100 -0.006 0.000 1.155 232 T CB -0.107 68.751 68.868 -0.017 0.000 0.863 232 T HN 0.303 nan 8.240 nan 0.000 0.420 233 K N 0.881 121.277 120.400 -0.006 0.000 2.113 233 K HA -0.025 4.295 4.320 0.000 0.000 0.208 233 K C 2.224 178.825 176.600 0.001 0.000 1.047 233 K CA 1.083 57.366 56.287 -0.006 0.000 0.928 233 K CB -0.385 32.108 32.500 -0.012 0.000 0.716 233 K HN 0.322 nan 8.250 nan 0.000 0.446 234 L N 0.488 121.715 121.223 0.006 0.000 2.240 234 L HA -0.074 4.266 4.340 0.000 0.000 0.211 234 L C 1.903 178.787 176.870 0.023 0.000 1.106 234 L CA 0.689 55.537 54.840 0.013 0.000 0.793 234 L CB -0.082 41.987 42.059 0.016 0.000 0.927 234 L HN 0.151 nan 8.230 nan 0.000 0.446 235 L N -0.821 120.420 121.223 0.030 0.000 2.607 235 L HA 0.120 4.460 4.340 0.000 0.000 0.228 235 L C 0.524 177.411 176.870 0.028 0.000 1.123 235 L CA -0.444 54.420 54.840 0.040 0.000 0.890 235 L CB 0.537 42.634 42.059 0.063 0.000 1.103 235 L HN -0.095 nan 8.230 nan 0.000 0.468 236 V N 1.534 121.459 119.914 0.018 0.000 2.584 236 V HA 0.032 4.152 4.120 0.000 0.000 0.303 236 V C 1.511 177.612 176.094 0.013 0.000 1.035 236 V CA 1.471 63.779 62.300 0.013 0.000 1.172 236 V CB 0.268 32.095 31.823 0.006 0.000 0.896 236 V HN 0.696 nan 8.190 nan 0.000 0.486 237 G N 4.738 113.546 108.800 0.013 0.000 2.189 237 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 237 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 237 G C 0.287 175.195 174.900 0.014 0.000 0.975 237 G CA 0.576 45.683 45.100 0.012 0.000 0.644 237 G HN 0.666 nan 8.290 nan 0.000 0.537 238 R N 0.256 120.768 120.500 0.020 0.000 2.919 238 R HA 0.614 4.954 4.340 0.000 0.000 0.260 238 R C -2.323 173.994 176.300 0.029 0.000 1.067 238 R CA -1.683 54.431 56.100 0.022 0.000 1.003 238 R CB 1.323 31.638 30.300 0.025 0.000 1.192 238 R HN 0.142 nan 8.270 nan 0.000 0.488 239 P HA 0.025 nan 4.420 nan 0.000 0.274 239 P C -0.160 177.173 177.300 0.055 0.000 1.246 239 P CA -0.275 62.846 63.100 0.035 0.000 0.795 239 P CB 0.475 32.189 31.700 0.023 0.000 1.006 240 T N -3.354 111.247 114.554 0.079 0.000 4.309 240 T HA 0.318 4.668 4.350 0.000 0.000 0.242 240 T C 0.719 175.510 174.700 0.152 0.000 1.142 240 T CA -0.606 61.581 62.100 0.144 0.000 1.042 240 T CB -1.438 67.542 68.868 0.187 0.000 1.366 240 T HN 0.539 nan 8.240 nan 0.000 0.942 241 K N 2.929 123.375 120.400 0.076 0.000 2.155 241 K HA 0.262 4.582 4.320 0.000 0.000 0.240 241 K C 0.979 177.600 176.600 0.034 0.000 1.193 241 K CA -0.726 55.556 56.287 -0.009 0.000 1.104 241 K CB -1.229 31.267 32.500 -0.008 0.000 1.558 241 K HN 0.916 nan 8.250 nan 0.000 0.313 242 W N -0.534 120.811 121.300 0.073 0.000 2.576 242 W HA -0.107 4.553 4.660 0.001 0.000 0.270 242 W C 1.346 177.907 176.519 0.068 0.000 1.255 242 W CA 0.414 57.791 57.345 0.054 0.000 1.314 242 W CB -0.449 29.031 29.460 0.033 0.000 1.101 242 W HN 0.608 nan 8.180 nan 0.000 0.595 243 Y N 3.238 123.218 120.300 -0.532 0.000 2.069 243 Y HA -0.324 4.226 4.550 0.001 0.000 0.278 243 Y C 2.007 177.829 175.900 -0.131 0.000 1.175 243 Y CA 2.743 60.576 58.100 -0.445 0.000 1.134 243 Y CB -0.703 37.379 38.460 -0.629 0.000 0.965 243 Y HN -0.205 nan 8.280 nan 0.000 0.498 244 D N -0.024 120.401 120.400 0.042 0.000 2.309 244 D HA -0.122 4.518 4.640 0.000 0.000 0.212 244 D C 1.929 178.209 176.300 -0.033 0.000 0.968 244 D CA 1.130 55.130 54.000 -0.001 0.000 0.882 244 D CB -0.176 40.659 40.800 0.059 0.000 0.918 244 D HN 0.450 nan 8.370 nan 0.000 0.503 245 L N -0.195 121.037 121.223 0.014 0.000 2.446 245 L HA 0.075 4.415 4.340 0.000 0.000 0.219 245 L C 2.251 179.119 176.870 -0.004 0.000 1.116 245 L CA 0.004 54.858 54.840 0.024 0.000 0.844 245 L CB 0.024 42.128 42.059 0.075 0.000 0.970 245 L HN 0.009 nan 8.230 nan 0.000 0.457 246 L N 0.405 121.620 121.223 -0.014 0.000 2.021 246 L HA -0.208 4.132 4.340 0.000 0.000 0.215 246 L C -0.114 176.697 176.870 -0.098 0.000 1.074 246 L CA 1.865 56.679 54.840 -0.044 0.000 0.760 246 L CB -1.919 40.104 42.059 -0.061 0.000 0.889 246 L HN 0.247 nan 8.230 nan 0.000 0.433 247 P HA -0.136 nan 4.420 nan 0.000 0.215 247 P C 1.943 179.191 177.300 -0.087 0.000 1.157 247 P CA 1.232 64.270 63.100 -0.103 0.000 0.868 247 P CB 0.003 31.650 31.700 -0.088 0.000 0.788 248 V N -0.671 119.203 119.914 -0.066 0.000 2.332 248 V HA -0.203 3.917 4.120 0.000 0.000 0.248 248 V C 2.449 178.500 176.094 -0.072 0.000 1.055 248 V CA 1.733 64.000 62.300 -0.056 0.000 1.038 248 V CB -1.405 30.397 31.823 -0.034 0.000 0.651 248 V HN -0.025 nan 8.190 nan 0.000 0.450 249 V N -0.214 119.657 119.914 -0.071 0.000 2.270 249 V HA -0.344 3.777 4.120 0.000 0.000 0.245 249 V C 2.509 178.523 176.094 -0.132 0.000 1.043 249 V CA 2.435 64.685 62.300 -0.084 0.000 1.014 249 V CB -0.690 31.096 31.823 -0.062 0.000 0.645 249 V HN 0.628 nan 8.190 nan 0.000 0.447 250 Q N -0.480 119.224 119.800 -0.159 0.000 2.062 250 Q HA -0.316 4.025 4.340 0.000 0.000 0.209 250 Q C 2.263 178.097 176.000 -0.277 0.000 0.996 250 Q CA 2.726 58.383 55.803 -0.242 0.000 0.859 250 Q CB -0.329 28.264 28.738 -0.243 0.000 0.920 250 Q HN 0.535 nan 8.270 nan 0.000 0.415 251 L N 0.377 121.481 121.223 -0.198 0.000 2.046 251 L HA -0.080 4.260 4.340 0.000 0.000 0.208 251 L C 2.232 179.000 176.870 -0.169 0.000 1.077 251 L CA 2.183 56.918 54.840 -0.175 0.000 0.747 251 L CB -0.770 41.226 42.059 -0.106 0.000 0.896 251 L HN 0.311 nan 8.230 nan 0.000 0.432 252 A N -0.500 122.238 122.820 -0.137 0.000 1.877 252 A HA -0.144 4.177 4.320 0.000 0.000 0.216 252 A C 2.234 179.737 177.584 -0.136 0.000 1.186 252 A CA 1.942 53.911 52.037 -0.112 0.000 0.620 252 A CB -0.848 18.102 19.000 -0.083 0.000 0.822 252 A HN 0.490 nan 8.150 nan 0.000 0.443 253 L N -0.384 120.739 121.223 -0.167 0.000 2.027 253 L HA -0.177 4.163 4.340 0.000 0.000 0.206 253 L C 2.126 178.859 176.870 -0.228 0.000 1.074 253 L CA 1.249 55.981 54.840 -0.181 0.000 0.745 253 L CB -0.759 41.189 42.059 -0.186 0.000 0.898 253 L HN 0.347 nan 8.230 nan 0.000 0.433 254 N N 0.342 118.840 118.700 -0.337 0.000 2.348 254 N HA -0.149 4.591 4.740 0.000 0.000 0.185 254 N C 1.031 176.429 175.510 -0.187 0.000 1.019 254 N CA 0.964 53.762 53.050 -0.420 0.000 0.880 254 N CB -0.270 37.719 38.487 -0.831 0.000 0.965 254 N HN 0.414 nan 8.380 nan 0.000 0.437 255 N N -0.161 118.433 118.700 -0.176 0.000 2.238 255 N HA 0.050 4.790 4.740 0.000 0.000 0.222 255 N C -0.469 174.930 175.510 -0.185 0.000 1.133 255 N CA 0.128 53.080 53.050 -0.163 0.000 0.854 255 N CB 0.790 39.172 38.487 -0.174 0.000 1.041 255 N HN -0.005 nan 8.380 nan 0.000 0.510 256 T N 0.886 115.346 114.554 -0.157 0.000 2.845 256 T HA 0.247 4.597 4.350 0.000 0.000 0.288 256 T C -0.107 174.526 174.700 -0.111 0.000 0.980 256 T CA -0.180 61.855 62.100 -0.108 0.000 1.071 256 T CB 0.692 69.516 68.868 -0.072 0.000 0.941 256 T HN -0.007 nan 8.240 nan 0.000 0.487 257 Y N 1.878 122.159 120.300 -0.032 0.000 2.425 257 Y HA 0.226 4.776 4.550 0.001 0.000 0.331 257 Y C 1.197 177.075 175.900 -0.036 0.000 1.157 257 Y CA 0.133 58.217 58.100 -0.027 0.000 1.372 257 Y CB 0.691 39.119 38.460 -0.054 0.000 1.253 257 Y HN 0.507 nan 8.280 nan 0.000 0.536 258 S N 5.686 121.471 115.700 0.140 0.000 2.411 258 S HA 0.261 4.731 4.470 0.000 0.000 0.294 258 S C -1.767 172.867 174.600 0.056 0.000 1.115 258 S CA -1.661 56.583 58.200 0.072 0.000 1.071 258 S CB 0.693 63.929 63.200 0.061 0.000 0.967 258 S HN 0.421 nan 8.310 nan 0.000 0.488 259 P HA -0.115 nan 4.420 nan 0.000 0.217 259 P C 1.421 178.677 177.300 -0.075 0.000 1.148 259 P CA 0.539 63.611 63.100 -0.047 0.000 0.828 259 P CB 0.147 31.809 31.700 -0.063 0.000 0.783 260 V N -1.231 118.635 119.914 -0.079 0.000 2.719 260 V HA -0.100 4.020 4.120 0.000 0.000 0.252 260 V C 1.873 177.930 176.094 -0.061 0.000 1.065 260 V CA 1.448 63.659 62.300 -0.148 0.000 1.086 260 V CB -0.663 31.008 31.823 -0.253 0.000 0.700 260 V HN 0.014 nan 8.190 nan 0.000 0.467 261 L N -0.936 120.309 121.223 0.036 0.000 2.298 261 L HA 0.229 4.570 4.340 0.000 0.000 0.209 261 L C 1.340 178.266 176.870 0.093 0.000 1.084 261 L CA 0.445 55.374 54.840 0.148 0.000 0.816 261 L CB -0.107 42.077 42.059 0.208 0.000 0.967 261 L HN 0.161 nan 8.230 nan 0.000 0.460 262 K N -0.744 119.644 120.400 -0.019 0.000 3.339 262 K HA -0.199 4.122 4.320 0.000 0.000 0.299 262 K C -1.248 175.114 176.600 -0.397 0.000 1.270 262 K CA 0.855 57.009 56.287 -0.222 0.000 0.875 262 K CB -2.127 30.142 32.500 -0.386 0.000 1.298 262 K HN 0.260 nan 8.250 nan 0.000 0.485 263 Y N -0.453 120.010 120.300 0.271 0.000 2.588 263 Y HA 0.316 4.867 4.550 0.000 0.000 0.343 263 Y C 0.890 176.780 175.900 -0.017 0.000 1.065 263 Y CA -0.618 57.588 58.100 0.177 0.000 1.038 263 Y CB 1.539 40.059 38.460 0.099 0.000 1.297 263 Y HN 0.086 nan 8.280 nan 0.000 0.467 264 T N -1.768 112.738 114.554 -0.080 0.000 2.918 264 T HA 0.333 4.683 4.350 0.000 0.000 0.283 264 T C -2.330 172.384 174.700 0.023 0.000 1.001 264 T CA -2.126 59.874 62.100 -0.166 0.000 1.041 264 T CB 1.778 70.447 68.868 -0.333 0.000 1.028 264 T HN 0.294 nan 8.240 nan 0.000 0.511 265 P HA -0.078 nan 4.420 nan 0.000 0.217 265 P C 1.277 178.692 177.300 0.192 0.000 1.150 265 P CA 1.181 64.317 63.100 0.061 0.000 0.832 265 P CB -0.150 31.534 31.700 -0.027 0.000 0.787 266 H N 0.127 119.303 119.070 0.177 0.000 2.290 266 H HA -0.170 4.386 4.556 0.000 0.000 0.298 266 H C 2.032 177.484 175.328 0.206 0.000 1.087 266 H CA 2.007 58.257 56.048 0.337 0.000 1.291 266 H CB -0.477 29.489 29.762 0.340 0.000 1.369 266 H HN 0.053 nan 8.280 nan 0.000 0.492 267 Q N 0.099 120.041 119.800 0.236 0.000 2.077 267 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 267 Q C 2.568 178.556 176.000 -0.020 0.000 0.989 267 Q CA 2.014 57.897 55.803 0.133 0.000 0.853 267 Q CB -0.164 28.695 28.738 0.201 0.000 0.907 267 Q HN 0.523 nan 8.270 nan 0.000 0.418 268 L N -0.032 121.164 121.223 -0.045 0.000 2.191 268 L HA -0.190 4.150 4.340 0.000 0.000 0.212 268 L C 2.238 178.990 176.870 -0.198 0.000 1.103 268 L CA 0.381 55.144 54.840 -0.128 0.000 0.769 268 L CB -0.329 41.680 42.059 -0.084 0.000 0.908 268 L HN 0.259 nan 8.230 nan 0.000 0.438 269 L N -1.403 119.636 121.223 -0.307 0.000 2.162 269 L HA -0.008 4.332 4.340 0.000 0.000 0.205 269 L C 1.679 178.158 176.870 -0.652 0.000 1.086 269 L CA 1.804 56.274 54.840 -0.618 0.000 0.778 269 L CB -0.097 41.301 42.059 -1.101 0.000 0.928 269 L HN 0.056 nan 8.230 nan 0.000 0.446 270 F N -1.912 117.880 119.950 -0.264 0.000 2.789 270 F HA 0.380 4.907 4.527 0.000 0.000 0.320 270 F C 1.805 177.523 175.800 -0.138 0.000 1.079 270 F CA 0.315 58.175 58.000 -0.234 0.000 1.205 270 F CB 0.317 39.077 39.000 -0.401 0.000 1.046 270 F HN 0.038 nan 8.300 nan 0.000 0.586 271 G N 1.975 110.802 108.800 0.044 0.000 2.184 271 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 271 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 271 G C 0.043 174.996 174.900 0.089 0.000 0.975 271 G CA 0.498 45.622 45.100 0.041 0.000 0.642 271 G HN 0.396 nan 8.290 nan 0.000 0.536 272 I N 0.139 120.785 120.570 0.127 0.000 2.743 272 I HA 0.337 4.507 4.170 0.000 0.000 0.292 272 I C -1.333 174.947 176.117 0.271 0.000 1.343 272 I CA -1.005 60.388 61.300 0.155 0.000 1.038 272 I CB 1.485 39.547 38.000 0.103 0.000 1.311 272 I HN -0.080 nan 8.210 nan 0.000 0.426 273 D N 4.828 125.391 120.400 0.272 0.000 2.423 273 D HA 0.161 4.801 4.640 0.000 0.000 0.238 273 D C 0.269 176.687 176.300 0.197 0.000 1.142 273 D CA 0.409 54.574 54.000 0.274 0.000 0.884 273 D CB 1.291 42.163 40.800 0.120 0.000 1.199 273 D HN 0.583 nan 8.370 nan 0.000 0.438 274 S N 1.525 117.263 115.700 0.062 0.000 2.646 274 S HA 0.103 4.573 4.470 0.000 0.000 0.273 274 S C 0.488 175.060 174.600 -0.047 0.000 1.168 274 S CA -0.753 57.437 58.200 -0.017 0.000 1.013 274 S CB 0.494 63.658 63.200 -0.059 0.000 1.098 274 S HN 0.347 nan 8.310 nan 0.000 0.544 275 N N 1.738 120.411 118.700 -0.044 0.000 2.971 275 N HA 0.191 4.931 4.740 0.000 0.000 0.294 275 N C -0.400 175.083 175.510 -0.046 0.000 1.210 275 N CA 0.004 53.032 53.050 -0.037 0.000 1.157 275 N CB -0.974 37.496 38.487 -0.029 0.000 1.450 275 N HN 0.753 nan 8.380 nan 0.000 0.527 276 T N -1.007 113.517 114.554 -0.051 0.000 2.930 276 T HA 0.630 4.980 4.350 0.000 0.000 0.290 276 T C -2.698 172.001 174.700 -0.001 0.000 1.052 276 T CA -2.063 60.013 62.100 -0.040 0.000 1.017 276 T CB 1.354 70.174 68.868 -0.079 0.000 1.137 276 T HN -0.016 nan 8.240 nan 0.000 0.511 277 P HA 0.272 nan 4.420 nan 0.000 0.268 277 P C -0.127 177.312 177.300 0.231 0.000 1.208 277 P CA -0.095 63.049 63.100 0.072 0.000 0.777 277 P CB -0.293 31.526 31.700 0.198 0.000 0.875 278 F N -1.973 117.983 119.950 0.010 0.000 3.097 278 F HA -0.266 4.261 4.527 0.000 0.000 0.278 278 F C 1.020 176.850 175.800 0.049 0.000 0.917 278 F CA 0.363 58.382 58.000 0.032 0.000 0.962 278 F CB -2.209 36.818 39.000 0.045 0.000 0.964 278 F HN 0.308 nan 8.300 nan 0.000 0.668 279 A N 0.823 123.716 122.820 0.122 0.000 2.540 279 A HA 0.158 4.478 4.320 0.000 0.000 0.239 279 A C 0.778 178.436 177.584 0.124 0.000 1.061 279 A CA 0.046 52.144 52.037 0.101 0.000 0.758 279 A CB 0.155 19.181 19.000 0.043 0.000 0.991 279 A HN 0.448 nan 8.150 nan 0.000 0.502 280 N N 1.658 120.450 118.700 0.154 0.000 2.497 280 N HA 0.047 4.787 4.740 0.000 0.000 0.271 280 N C 0.185 175.764 175.510 0.115 0.000 1.142 280 N CA 0.103 53.248 53.050 0.157 0.000 0.965 280 N CB 0.715 39.329 38.487 0.211 0.000 1.077 280 N HN 0.683 nan 8.380 nan 0.000 0.462 281 Q N 1.724 121.579 119.800 0.091 0.000 2.179 281 Q HA 0.061 4.401 4.340 0.000 0.000 0.213 281 Q C -0.190 175.850 176.000 0.066 0.000 0.833 281 Q CA -0.282 55.562 55.803 0.068 0.000 0.990 281 Q CB 0.566 29.332 28.738 0.046 0.000 1.132 281 Q HN 0.583 nan 8.270 nan 0.000 0.493 282 D N 1.310 121.758 120.400 0.080 0.000 2.265 282 D HA -0.107 4.533 4.640 0.000 0.000 0.208 282 D C 1.399 177.739 176.300 0.067 0.000 0.977 282 D CA 1.478 55.522 54.000 0.073 0.000 0.871 282 D CB 0.121 40.974 40.800 0.089 0.000 0.925 282 D HN 0.317 nan 8.370 nan 0.000 0.485 283 T N -2.156 112.440 114.554 0.070 0.000 3.266 283 T HA 0.185 4.536 4.350 0.000 0.000 0.278 283 T C 1.431 176.159 174.700 0.048 0.000 1.010 283 T CA -0.419 61.717 62.100 0.060 0.000 0.909 283 T CB 0.049 68.957 68.868 0.067 0.000 1.122 283 T HN -0.148 nan 8.240 nan 0.000 0.536 284 L N 1.905 123.154 121.223 0.043 0.000 2.083 284 L HA 0.050 4.390 4.340 0.000 0.000 0.209 284 L C 1.557 178.443 176.870 0.028 0.000 1.083 284 L CA 1.781 56.641 54.840 0.034 0.000 0.752 284 L CB -0.411 41.666 42.059 0.030 0.000 0.899 284 L HN 0.242 nan 8.230 nan 0.000 0.433 285 D N -1.052 119.364 120.400 0.027 0.000 2.349 285 D HA 0.099 4.739 4.640 0.000 0.000 0.215 285 D C 0.731 177.045 176.300 0.023 0.000 1.016 285 D CA 0.219 54.232 54.000 0.023 0.000 0.870 285 D CB 0.185 40.997 40.800 0.021 0.000 0.917 285 D HN 0.236 nan 8.370 nan 0.000 0.524 286 L N 1.090 122.329 121.223 0.027 0.000 2.418 286 L HA 0.195 4.535 4.340 0.000 0.000 0.265 286 L C 1.262 178.146 176.870 0.023 0.000 1.143 286 L CA -0.556 54.299 54.840 0.026 0.000 0.809 286 L CB 0.861 42.939 42.059 0.030 0.000 1.124 286 L HN -0.064 nan 8.230 nan 0.000 0.456 287 T N -1.619 112.947 114.554 0.020 0.000 2.813 287 T HA 0.071 4.421 4.350 0.000 0.000 0.297 287 T C 1.069 175.782 174.700 0.021 0.000 1.036 287 T CA -0.558 61.553 62.100 0.019 0.000 1.044 287 T CB 1.136 70.013 68.868 0.015 0.000 0.993 287 T HN 0.568 nan 8.240 nan 0.000 0.535 288 R N 0.744 121.256 120.500 0.021 0.000 2.096 288 R HA -0.150 4.190 4.340 0.000 0.000 0.240 288 R C 2.278 178.591 176.300 0.022 0.000 1.139 288 R CA 2.295 58.409 56.100 0.023 0.000 0.952 288 R CB -1.156 29.157 30.300 0.022 0.000 0.854 288 R HN 0.955 nan 8.270 nan 0.000 0.436 289 E N -0.143 120.068 120.200 0.018 0.000 2.077 289 E HA -0.188 4.162 4.350 0.000 0.000 0.193 289 E C 1.754 178.363 176.600 0.015 0.000 0.989 289 E CA 1.484 57.892 56.400 0.015 0.000 0.800 289 E CB -0.010 29.698 29.700 0.012 0.000 0.746 289 E HN 0.502 nan 8.360 nan 0.000 0.452 290 E N 0.361 120.571 120.200 0.017 0.000 2.085 290 E HA -0.232 4.118 4.350 0.000 0.000 0.194 290 E C 2.053 178.666 176.600 0.021 0.000 0.994 290 E CA 1.150 57.561 56.400 0.018 0.000 0.801 290 E CB -0.040 29.672 29.700 0.019 0.000 0.743 290 E HN 0.278 nan 8.360 nan 0.000 0.453 291 E N 0.509 120.724 120.200 0.025 0.000 2.058 291 E HA -0.198 4.153 4.350 0.000 0.000 0.194 291 E C 2.033 178.645 176.600 0.021 0.000 0.997 291 E CA 0.852 57.269 56.400 0.029 0.000 0.801 291 E CB 0.005 29.727 29.700 0.035 0.000 0.746 291 E HN 0.221 nan 8.360 nan 0.000 0.450 292 L N 0.095 121.329 121.223 0.018 0.000 2.275 292 L HA -0.121 4.219 4.340 0.000 0.000 0.215 292 L C 2.576 179.448 176.870 0.002 0.000 1.119 292 L CA 0.535 55.382 54.840 0.011 0.000 0.790 292 L CB -0.222 41.846 42.059 0.015 0.000 0.919 292 L HN 0.132 nan 8.230 nan 0.000 0.443 293 S N 0.405 116.109 115.700 0.006 0.000 2.345 293 S HA -0.152 4.318 4.470 0.000 0.000 0.219 293 S C 1.921 176.522 174.600 0.001 0.000 1.031 293 S CA 0.910 59.112 58.200 0.003 0.000 0.984 293 S CB -0.165 63.040 63.200 0.008 0.000 0.874 293 S HN 0.299 nan 8.310 nan 0.000 0.451 294 L N 1.646 122.873 121.223 0.007 0.000 2.127 294 L HA 0.017 4.357 4.340 0.000 0.000 0.211 294 L C 2.124 178.984 176.870 -0.017 0.000 1.089 294 L CA 1.606 56.450 54.840 0.007 0.000 0.757 294 L CB -0.785 41.289 42.059 0.025 0.000 0.899 294 L HN 0.475 nan 8.230 nan 0.000 0.434 295 L N -0.493 120.714 121.223 -0.027 0.000 1.994 295 L HA -0.249 4.091 4.340 0.000 0.000 0.208 295 L C 2.498 179.326 176.870 -0.069 0.000 1.071 295 L CA 1.862 56.662 54.840 -0.065 0.000 0.745 295 L CB -0.670 41.358 42.059 -0.051 0.000 0.892 295 L HN 0.407 nan 8.230 nan 0.000 0.431 296 Q N -0.907 118.869 119.800 -0.040 0.000 2.197 296 Q HA -0.274 4.066 4.340 0.000 0.000 0.207 296 Q C 2.080 178.061 176.000 -0.033 0.000 0.984 296 Q CA 1.689 57.471 55.803 -0.034 0.000 0.869 296 Q CB -0.135 28.592 28.738 -0.019 0.000 0.906 296 Q HN 0.523 nan 8.270 nan 0.000 0.426 297 E N 0.987 121.170 120.200 -0.027 0.000 2.046 297 E HA -0.112 4.238 4.350 0.000 0.000 0.190 297 E C 1.643 178.228 176.600 -0.026 0.000 0.982 297 E CA 0.975 57.365 56.400 -0.016 0.000 0.800 297 E CB -0.180 29.521 29.700 0.000 0.000 0.756 297 E HN 0.322 nan 8.360 nan 0.000 0.449 298 I N 0.469 121.001 120.570 -0.063 0.000 2.163 298 I HA -0.303 3.867 4.170 0.000 0.000 0.243 298 I C 2.500 178.552 176.117 -0.108 0.000 1.085 298 I CA 1.401 62.627 61.300 -0.122 0.000 1.347 298 I CB -0.244 37.552 38.000 -0.340 0.000 1.044 298 I HN 0.061 nan 8.210 nan 0.000 0.408 299 R N 0.049 120.485 120.500 -0.107 0.000 2.152 299 R HA -0.140 4.200 4.340 0.000 0.000 0.232 299 R C 2.209 178.490 176.300 -0.033 0.000 1.117 299 R CA 1.917 57.972 56.100 -0.076 0.000 0.981 299 R CB -0.521 29.736 30.300 -0.072 0.000 0.870 299 R HN 0.548 nan 8.270 nan 0.000 0.451 300 T N -2.590 111.950 114.554 -0.023 0.000 3.051 300 T HA -0.003 4.347 4.350 0.000 0.000 0.255 300 T C 1.548 176.252 174.700 0.007 0.000 1.085 300 T CA 0.619 62.712 62.100 -0.011 0.000 1.109 300 T CB 0.222 69.083 68.868 -0.012 0.000 0.921 300 T HN 0.149 nan 8.240 nan 0.000 0.488 301 S N 1.000 116.715 115.700 0.023 0.000 2.573 301 S HA 0.431 4.902 4.470 0.000 0.000 0.244 301 S C 0.244 174.900 174.600 0.094 0.000 0.984 301 S CA -0.837 57.395 58.200 0.053 0.000 1.001 301 S CB -0.855 62.381 63.200 0.059 0.000 0.788 301 S HN 0.444 nan 8.310 nan 0.000 0.456 302 L N 2.619 123.895 121.223 0.089 0.000 2.380 302 L HA 0.321 4.661 4.340 0.000 0.000 0.273 302 L C 0.552 177.525 176.870 0.171 0.000 1.138 302 L CA -1.047 53.881 54.840 0.147 0.000 0.832 302 L CB 0.197 42.330 42.059 0.122 0.000 1.124 302 L HN 0.427 nan 8.230 nan 0.000 0.454 303 Y N 4.115 124.468 120.300 0.090 0.000 2.969 303 Y HA -0.163 4.387 4.550 0.000 0.000 0.339 303 Y C -0.120 175.848 175.900 0.114 0.000 1.272 303 Y CA 0.513 58.662 58.100 0.081 0.000 1.577 303 Y CB -0.148 38.343 38.460 0.051 0.000 1.234 303 Y HN 0.434 nan 8.280 nan 0.000 0.590 304 H N 8.862 127.513 119.070 -0.697 0.000 2.727 304 H HA 0.356 4.912 4.556 0.000 0.000 0.330 304 H C -2.623 172.205 175.328 -0.835 0.000 0.986 304 H CA -2.269 53.363 56.048 -0.693 0.000 1.251 304 H CB 1.705 31.294 29.762 -0.287 0.000 1.493 304 H HN 0.621 nan 8.280 nan 0.000 0.515 305 P HA 0.040 nan 4.420 nan 0.000 0.272 305 P C -0.506 176.498 177.300 -0.494 0.000 1.223 305 P CA -0.301 62.398 63.100 -0.668 0.000 0.784 305 P CB 1.212 32.680 31.700 -0.388 0.000 0.923 306 S N 0.018 115.603 115.700 -0.191 0.000 2.593 306 S HA 0.285 4.755 4.470 0.000 0.000 0.297 306 S C 0.151 174.718 174.600 -0.056 0.000 1.112 306 S CA -0.717 57.431 58.200 -0.085 0.000 1.043 306 S CB 0.824 64.015 63.200 -0.016 0.000 1.054 306 S HN 0.533 nan 8.310 nan 0.000 0.516 307 T N 3.966 118.504 114.554 -0.026 0.000 2.777 307 T HA 0.130 4.481 4.350 0.000 0.000 0.273 307 T C -1.952 172.742 174.700 -0.010 0.000 1.016 307 T CA -0.499 61.592 62.100 -0.015 0.000 1.156 307 T CB -0.542 68.325 68.868 -0.002 0.000 1.019 307 T HN 0.631 nan 8.240 nan 0.000 0.503 308 P HA 0.368 nan 4.420 nan 0.000 0.274 308 P C -2.695 174.606 177.300 0.002 0.000 1.246 308 P CA -1.676 61.423 63.100 -0.001 0.000 0.795 308 P CB -0.454 31.247 31.700 0.001 0.000 1.006 309 P HA 0.151 nan 4.420 nan 0.000 0.269 309 P C -0.334 176.971 177.300 0.007 0.000 1.209 309 P CA -0.068 63.036 63.100 0.007 0.000 0.776 309 P CB 0.080 31.786 31.700 0.009 0.000 0.876 310 A N 2.704 125.528 122.820 0.006 0.000 2.445 310 A HA 0.390 4.711 4.320 0.000 0.000 0.242 310 A C 0.785 178.379 177.584 0.016 0.000 1.075 310 A CA -0.066 51.975 52.037 0.007 0.000 0.777 310 A CB -0.490 18.512 19.000 0.004 0.000 1.013 310 A HN 0.642 nan 8.150 nan 0.000 0.493 311 S N 1.393 117.107 115.700 0.024 0.000 2.593 311 S HA 0.224 4.694 4.470 0.000 0.000 0.269 311 S C 1.220 175.841 174.600 0.034 0.000 1.334 311 S CA 0.005 58.224 58.200 0.031 0.000 1.015 311 S CB 0.846 64.070 63.200 0.039 0.000 0.912 311 S HN 1.413 nan 8.310 nan 0.000 0.541 312 S N 1.312 117.032 115.700 0.033 0.000 2.440 312 S HA -0.081 4.389 4.470 0.000 0.000 0.238 312 S C 0.989 175.613 174.600 0.042 0.000 1.010 312 S CA 0.619 58.838 58.200 0.032 0.000 0.972 312 S CB -0.543 62.674 63.200 0.027 0.000 0.774 312 S HN 0.790 nan 8.310 nan 0.000 0.501 313 R N 1.931 122.463 120.500 0.053 0.000 2.834 313 R HA 0.266 4.607 4.340 0.000 0.000 0.362 313 R C -0.495 175.869 176.300 0.107 0.000 1.147 313 R CA -0.046 56.094 56.100 0.067 0.000 1.125 313 R CB 0.816 31.149 30.300 0.054 0.000 1.361 313 R HN 0.503 nan 8.270 nan 0.000 0.598 314 S N 0.389 116.152 115.700 0.105 0.000 2.632 314 S HA 0.492 4.962 4.470 0.000 0.000 0.271 314 S C -0.046 174.678 174.600 0.207 0.000 1.260 314 S CA -0.782 57.500 58.200 0.136 0.000 1.010 314 S CB 1.197 64.425 63.200 0.047 0.000 0.965 314 S HN 0.443 nan 8.310 nan 0.000 0.534 315 W N -0.195 121.108 121.300 0.005 0.000 2.864 315 W HA 0.773 5.433 4.660 0.000 0.000 0.343 315 W C -1.515 175.008 176.519 0.006 0.000 1.109 315 W CA -1.176 56.169 57.345 -0.001 0.000 1.192 315 W CB 0.853 30.305 29.460 -0.013 0.000 1.426 315 W HN 0.574 nan 8.180 nan 0.000 0.529 316 S N 3.373 119.027 115.700 -0.076 0.000 2.547 316 S HA 0.526 4.996 4.470 0.000 0.000 0.281 316 S C -2.387 172.150 174.600 -0.105 0.000 1.118 316 S CA -0.920 57.080 58.200 -0.333 0.000 0.947 316 S CB 2.252 65.329 63.200 -0.205 0.000 1.053 316 S HN 0.273 nan 8.310 nan 0.000 0.482 317 P HA 0.311 nan 4.420 nan 0.000 0.269 317 P C -1.118 176.223 177.300 0.068 0.000 1.209 317 P CA -0.256 62.880 63.100 0.060 0.000 0.776 317 P CB 0.549 32.235 31.700 -0.023 0.000 0.876 318 V N 2.875 122.859 119.914 0.117 0.000 2.789 318 V HA 0.141 4.261 4.120 0.000 0.000 0.311 318 V C 0.257 176.394 176.094 0.071 0.000 1.073 318 V CA -1.021 61.325 62.300 0.075 0.000 0.921 318 V CB 2.431 34.300 31.823 0.076 0.000 1.009 318 V HN 0.313 nan 8.190 nan 0.000 0.426 319 V N 3.993 123.937 119.914 0.050 0.000 2.617 319 V HA 0.367 4.487 4.120 0.000 0.000 0.304 319 V C 1.522 177.643 176.094 0.044 0.000 1.040 319 V CA 1.674 64.001 62.300 0.045 0.000 1.149 319 V CB 0.124 31.967 31.823 0.034 0.000 0.914 319 V HN 1.403 nan 8.190 nan 0.000 0.487 320 G N 2.951 111.778 108.800 0.045 0.000 2.199 320 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 320 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 320 G C 0.326 175.249 174.900 0.039 0.000 0.982 320 G CA 0.431 45.554 45.100 0.038 0.000 0.632 320 G HN 0.862 nan 8.290 nan 0.000 0.529 321 Q N 0.393 120.224 119.800 0.053 0.000 2.364 321 Q HA 0.515 4.855 4.340 0.000 0.000 0.267 321 Q C 0.544 176.565 176.000 0.035 0.000 0.999 321 Q CA -0.437 55.395 55.803 0.049 0.000 0.886 321 Q CB 0.274 29.065 28.738 0.088 0.000 1.243 321 Q HN 0.417 nan 8.270 nan 0.000 0.415 322 L N 5.235 126.458 121.223 0.001 0.000 2.361 322 L HA 0.273 4.613 4.340 0.000 0.000 0.278 322 L C -0.232 176.606 176.870 -0.054 0.000 1.113 322 L CA -0.420 54.409 54.840 -0.019 0.000 0.849 322 L CB 0.449 42.485 42.059 -0.038 0.000 1.155 322 L HN 0.536 nan 8.230 nan 0.000 0.452 323 V N 1.310 121.209 119.914 -0.026 0.000 3.130 323 V HA 0.609 4.729 4.120 0.000 0.000 0.310 323 V C -0.959 175.130 176.094 -0.007 0.000 1.158 323 V CA -0.919 61.349 62.300 -0.053 0.000 1.029 323 V CB 2.171 34.033 31.823 0.065 0.000 1.057 323 V HN 0.758 nan 8.190 nan 0.000 0.436 324 Q N 0.634 120.427 119.800 -0.012 0.000 2.356 324 Q HA 0.510 4.851 4.340 0.000 0.000 0.270 324 Q C -1.074 175.138 176.000 0.352 0.000 1.058 324 Q CA -0.494 55.387 55.803 0.131 0.000 0.802 324 Q CB 3.102 31.876 28.738 0.061 0.000 1.303 324 Q HN 0.883 nan 8.270 nan 0.000 0.444 325 E N 2.053 122.490 120.200 0.394 0.000 2.313 325 E HA 0.118 4.468 4.350 0.000 0.000 0.276 325 E C -0.610 176.241 176.600 0.418 0.000 1.031 325 E CA -0.426 56.225 56.400 0.418 0.000 0.857 325 E CB 0.936 30.844 29.700 0.347 0.000 1.040 325 E HN 0.337 nan 8.360 nan 0.000 0.408 326 R N 3.084 123.666 120.500 0.136 0.000 2.570 326 R HA 0.053 4.393 4.340 0.000 0.000 0.277 326 R C -0.712 175.361 176.300 -0.378 0.000 1.039 326 R CA -0.375 55.421 56.100 -0.507 0.000 1.065 326 R CB 0.521 30.461 30.300 -0.600 0.000 0.964 326 R HN 0.314 nan 8.270 nan 0.000 0.428 327 V N 5.076 124.621 119.914 -0.615 0.000 2.637 327 V HA 0.014 4.134 4.120 0.000 0.000 0.296 327 V C 1.281 177.122 176.094 -0.422 0.000 1.046 327 V CA 0.688 62.638 62.300 -0.584 0.000 1.066 327 V CB 1.039 32.510 31.823 -0.588 0.000 0.968 327 V HN 1.057 nan 8.190 nan 0.000 0.483 328 A N 4.799 127.392 122.820 -0.380 0.000 1.855 328 A HA 0.214 4.534 4.320 0.000 0.000 0.213 328 A C 1.670 178.971 177.584 -0.472 0.000 1.195 328 A CA 1.377 53.050 52.037 -0.606 0.000 0.610 328 A CB -0.172 18.213 19.000 -1.025 0.000 0.837 328 A HN 1.012 nan 8.150 nan 0.000 0.444 329 R N 1.093 121.406 120.500 -0.312 0.000 2.564 329 R HA 0.549 4.889 4.340 0.000 0.000 0.282 329 R C -2.953 173.263 176.300 -0.140 0.000 1.573 329 R CA -1.433 54.562 56.100 -0.175 0.000 1.588 329 R CB -1.059 29.186 30.300 -0.090 0.000 1.154 329 R HN 0.478 nan 8.270 nan 0.000 0.606 330 P HA 0.429 nan 4.420 nan 0.000 0.276 330 P C -0.078 177.167 177.300 -0.092 0.000 1.235 330 P CA -0.203 62.811 63.100 -0.143 0.000 0.772 330 P CB 1.636 33.230 31.700 -0.177 0.000 0.871 331 A N 2.793 125.570 122.820 -0.071 0.000 2.346 331 A HA 0.292 4.612 4.320 0.000 0.000 0.252 331 A C 0.696 178.253 177.584 -0.044 0.000 1.089 331 A CA -0.307 51.701 52.037 -0.047 0.000 0.797 331 A CB -0.182 18.797 19.000 -0.035 0.000 1.047 331 A HN 0.539 nan 8.150 nan 0.000 0.494 332 S N -0.296 115.385 115.700 -0.032 0.000 2.546 332 S HA 0.237 4.707 4.470 0.000 0.000 0.290 332 S C 0.739 175.324 174.600 -0.025 0.000 1.290 332 S CA 0.434 58.618 58.200 -0.027 0.000 1.069 332 S CB -0.875 62.314 63.200 -0.019 0.000 0.846 332 S HN 1.106 nan 8.310 nan 0.000 0.495 333 L N 2.200 123.408 121.223 -0.025 0.000 4.040 333 L HA -0.209 4.131 4.340 0.000 0.000 0.410 333 L C 0.119 176.973 176.870 -0.027 0.000 1.187 333 L CA 0.431 55.257 54.840 -0.022 0.000 0.956 333 L CB -1.258 40.791 42.059 -0.017 0.000 2.022 333 L HN 0.581 nan 8.230 nan 0.000 0.897 334 R N -0.222 120.256 120.500 -0.037 0.000 2.803 334 R HA 0.624 4.964 4.340 0.000 0.000 0.276 334 R C -2.200 174.068 176.300 -0.053 0.000 0.978 334 R CA -2.142 53.933 56.100 -0.042 0.000 0.939 334 R CB 0.697 30.970 30.300 -0.046 0.000 1.179 334 R HN -0.242 nan 8.270 nan 0.000 0.472 335 P HA 0.154 nan 4.420 nan 0.000 0.267 335 P C 0.300 177.536 177.300 -0.106 0.000 1.200 335 P CA -0.174 62.907 63.100 -0.032 0.000 0.772 335 P CB 0.659 32.358 31.700 -0.001 0.000 0.855 336 R N 0.581 121.009 120.500 -0.120 0.000 2.297 336 R HA 0.160 4.500 4.340 0.000 0.000 0.197 336 R C -0.428 175.458 176.300 -0.690 0.000 0.943 336 R CA 0.370 56.241 56.100 -0.381 0.000 1.038 336 R CB -0.171 29.897 30.300 -0.387 0.000 0.957 336 R HN 0.555 nan 8.270 nan 0.000 0.484 337 W N -0.383 120.826 121.300 -0.152 0.000 2.819 337 W HA 0.372 5.032 4.660 0.001 0.000 0.337 337 W C 0.274 176.698 176.519 -0.160 0.000 1.077 337 W CA -0.861 56.397 57.345 -0.146 0.000 1.226 337 W CB 0.762 30.178 29.460 -0.073 0.000 1.419 337 W HN -0.052 nan 8.180 nan 0.000 0.502 338 H N 1.331 120.527 119.070 0.211 0.000 2.660 338 H HA 0.205 4.762 4.556 0.000 0.000 0.374 338 H C 0.240 175.624 175.328 0.093 0.000 1.291 338 H CA -0.058 56.059 56.048 0.116 0.000 1.437 338 H CB 0.737 30.562 29.762 0.105 0.000 1.509 338 H HN 0.181 nan 8.280 nan 0.000 0.614 339 K N 1.288 121.780 120.400 0.154 0.000 2.397 339 K HA 0.064 4.385 4.320 0.000 0.000 0.265 339 K C -2.168 174.449 176.600 0.028 0.000 0.982 339 K CA -1.008 55.279 56.287 -0.000 0.000 0.931 339 K CB -0.308 32.058 32.500 -0.224 0.000 0.943 339 K HN 0.350 nan 8.250 nan 0.000 0.501 340 P HA -0.017 nan 4.420 nan 0.000 0.269 340 P C -1.025 176.295 177.300 0.032 0.000 1.209 340 P CA 0.091 63.193 63.100 0.003 0.000 0.776 340 P CB 0.939 32.624 31.700 -0.025 0.000 0.876 341 S N 0.029 115.759 115.700 0.050 0.000 2.732 341 S HA 0.757 5.227 4.470 0.000 0.000 0.293 341 S C -0.921 173.712 174.600 0.055 0.000 1.159 341 S CA -0.722 57.518 58.200 0.067 0.000 0.847 341 S CB 1.173 64.425 63.200 0.086 0.000 1.169 341 S HN 0.294 nan 8.310 nan 0.000 0.501 342 T N 1.124 115.713 114.554 0.058 0.000 2.829 342 T HA 0.538 4.888 4.350 0.000 0.000 0.280 342 T C -0.460 174.277 174.700 0.061 0.000 0.999 342 T CA -0.606 61.526 62.100 0.052 0.000 0.983 342 T CB 1.433 70.327 68.868 0.043 0.000 0.968 342 T HN 0.543 nan 8.240 nan 0.000 0.446 343 V N 4.855 124.810 119.914 0.069 0.000 2.446 343 V HA 0.103 4.223 4.120 0.000 0.000 0.276 343 V C 1.260 177.388 176.094 0.056 0.000 1.030 343 V CA 0.153 62.498 62.300 0.074 0.000 1.033 343 V CB -0.197 31.681 31.823 0.093 0.000 0.993 343 V HN 0.813 nan 8.190 nan 0.000 0.477 344 L N 3.432 124.685 121.223 0.050 0.000 2.062 344 L HA 0.188 4.528 4.340 0.000 0.000 0.202 344 L C 1.232 178.124 176.870 0.037 0.000 1.079 344 L CA 1.098 55.961 54.840 0.040 0.000 0.755 344 L CB -0.024 42.057 42.059 0.036 0.000 0.913 344 L HN 0.498 nan 8.230 nan 0.000 0.445 345 K N -0.297 120.126 120.400 0.038 0.000 2.375 345 K HA 0.427 4.748 4.320 0.000 0.000 0.249 345 K C -1.282 175.338 176.600 0.033 0.000 0.942 345 K CA -0.550 55.757 56.287 0.033 0.000 0.806 345 K CB 2.520 35.038 32.500 0.030 0.000 1.227 345 K HN -0.273 nan 8.250 nan 0.000 0.430 346 V N 6.700 126.629 119.914 0.025 0.000 2.247 346 V HA 0.097 4.218 4.120 0.000 0.000 0.262 346 V C 1.353 177.455 176.094 0.013 0.000 1.096 346 V CA -0.265 62.045 62.300 0.016 0.000 0.895 346 V CB 0.363 32.191 31.823 0.008 0.000 1.141 346 V HN 0.856 nan 8.190 nan 0.000 0.478 347 L N 2.763 123.997 121.223 0.019 0.000 2.043 347 L HA -0.132 4.208 4.340 0.000 0.000 0.212 347 L C 1.022 177.902 176.870 0.016 0.000 1.075 347 L CA 1.649 56.502 54.840 0.023 0.000 0.752 347 L CB -0.293 41.787 42.059 0.035 0.000 0.891 347 L HN 0.922 nan 8.230 nan 0.000 0.432 348 N N -4.126 114.577 118.700 0.005 0.000 3.179 348 N HA 0.218 4.958 4.740 0.000 0.000 0.250 348 N C -2.589 172.903 175.510 -0.030 0.000 1.507 348 N CA -1.499 51.548 53.050 -0.005 0.000 0.883 348 N CB 0.413 38.905 38.487 0.007 0.000 1.435 348 N HN -0.398 nan 8.380 nan 0.000 0.532 349 P HA 0.024 nan 4.420 nan 0.000 0.231 349 P C 0.153 177.379 177.300 -0.123 0.000 1.158 349 P CA 0.915 63.967 63.100 -0.081 0.000 0.763 349 P CB 0.187 31.844 31.700 -0.072 0.000 0.805 350 R N -1.807 118.642 120.500 -0.086 0.000 2.508 350 R HA 0.266 4.606 4.340 0.000 0.000 0.300 350 R C -0.143 176.108 176.300 -0.082 0.000 0.970 350 R CA 0.397 56.437 56.100 -0.099 0.000 1.102 350 R CB 0.555 30.823 30.300 -0.052 0.000 1.246 350 R HN 0.132 nan 8.270 nan 0.000 0.539 351 T N 0.746 115.269 114.554 -0.052 0.000 2.952 351 T HA 0.446 4.796 4.350 0.000 0.000 0.305 351 T C -0.527 174.173 174.700 -0.000 0.000 1.064 351 T CA -0.705 61.384 62.100 -0.018 0.000 1.008 351 T CB 2.517 71.393 68.868 0.015 0.000 1.078 351 T HN 0.014 nan 8.240 nan 0.000 0.459 352 V N -0.290 119.638 119.914 0.023 0.000 3.114 352 V HA 0.946 5.066 4.120 0.000 0.000 0.308 352 V C -1.213 174.914 176.094 0.056 0.000 1.168 352 V CA -1.004 61.321 62.300 0.041 0.000 1.015 352 V CB 1.969 33.827 31.823 0.058 0.000 1.050 352 V HN 0.691 nan 8.190 nan 0.000 0.433 353 V N 4.060 124.007 119.914 0.054 0.000 2.398 353 V HA 0.628 4.748 4.120 0.000 0.000 0.286 353 V C 0.048 176.177 176.094 0.059 0.000 1.026 353 V CA -0.276 62.057 62.300 0.055 0.000 0.868 353 V CB 1.101 32.952 31.823 0.046 0.000 0.982 353 V HN 0.994 nan 8.190 nan 0.000 0.443 354 I N 2.697 123.304 120.570 0.061 0.000 2.646 354 I HA 0.744 4.914 4.170 0.000 0.000 0.299 354 I C -0.976 175.170 176.117 0.050 0.000 1.036 354 I CA -1.125 60.213 61.300 0.064 0.000 1.074 354 I CB 2.016 40.066 38.000 0.083 0.000 1.258 354 I HN 0.490 nan 8.210 nan 0.000 0.430 355 L N 4.982 126.234 121.223 0.048 0.000 2.265 355 L HA 0.417 4.758 4.340 0.000 0.000 0.289 355 L C 0.519 177.420 176.870 0.052 0.000 1.033 355 L CA 0.198 55.061 54.840 0.039 0.000 0.814 355 L CB 0.863 42.942 42.059 0.034 0.000 1.203 355 L HN 0.804 nan 8.230 nan 0.000 0.423 356 D N 2.185 122.610 120.400 0.042 0.000 2.349 356 D HA -0.053 4.588 4.640 0.000 0.000 0.215 356 D C 1.070 177.480 176.300 0.183 0.000 1.016 356 D CA 1.268 55.312 54.000 0.074 0.000 0.870 356 D CB -0.112 40.700 40.800 0.022 0.000 0.917 356 D HN 0.993 nan 8.370 nan 0.000 0.524 357 H N -2.372 116.697 119.070 -0.002 0.000 4.330 357 H HA -0.184 4.373 4.556 0.000 0.000 0.115 357 H C 0.437 175.764 175.328 -0.003 0.000 0.631 357 H CA 1.054 57.103 56.048 0.001 0.000 1.171 357 H CB -1.773 27.993 29.762 0.008 0.000 0.522 357 H HN 0.159 nan 8.280 nan 0.000 0.685 358 L N 1.066 122.016 121.223 -0.456 0.000 2.109 358 L HA 0.251 4.591 4.340 0.000 0.000 0.207 358 L C 1.577 178.337 176.870 -0.184 0.000 1.086 358 L CA 1.055 55.656 54.840 -0.398 0.000 0.760 358 L CB -0.056 41.835 42.059 -0.280 0.000 0.910 358 L HN 0.577 nan 8.230 nan 0.000 0.437 359 G N -0.446 108.290 108.800 -0.106 0.000 2.478 359 G HA2 0.433 4.394 3.960 0.000 0.000 0.317 359 G HA3 0.433 4.394 3.960 0.000 0.000 0.317 359 G C -0.973 173.899 174.900 -0.048 0.000 1.259 359 G CA -0.456 44.598 45.100 -0.077 0.000 0.933 359 G HN -0.070 nan 8.290 nan 0.000 0.478 360 N N 0.742 119.416 118.700 -0.043 0.000 2.459 360 N HA 0.348 5.088 4.740 0.000 0.000 0.288 360 N C -0.540 174.967 175.510 -0.005 0.000 1.186 360 N CA -0.787 52.248 53.050 -0.025 0.000 0.917 360 N CB 1.184 39.651 38.487 -0.032 0.000 1.219 360 N HN 0.366 nan 8.380 nan 0.000 0.525 361 N N 0.331 119.033 118.700 0.003 0.000 2.455 361 N HA 0.382 5.122 4.740 0.000 0.000 0.280 361 N C -0.780 174.742 175.510 0.020 0.000 1.055 361 N CA -0.129 52.931 53.050 0.016 0.000 0.961 361 N CB 0.880 39.378 38.487 0.019 0.000 1.121 361 N HN 0.237 nan 8.380 nan 0.000 0.476 362 R N 0.801 121.319 120.500 0.031 0.000 2.574 362 R HA 0.426 4.766 4.340 0.000 0.000 0.288 362 R C -1.026 175.307 176.300 0.054 0.000 1.004 362 R CA -0.740 55.383 56.100 0.039 0.000 0.895 362 R CB 1.747 32.068 30.300 0.035 0.000 1.191 362 R HN 0.378 nan 8.270 nan 0.000 0.444 363 T N 2.429 117.019 114.554 0.060 0.000 2.743 363 T HA 0.417 4.768 4.350 0.000 0.000 0.293 363 T C -0.403 174.344 174.700 0.079 0.000 0.945 363 T CA -0.353 61.788 62.100 0.069 0.000 1.030 363 T CB 1.108 70.022 68.868 0.075 0.000 0.912 363 T HN 0.121 nan 8.240 nan 0.000 0.483 364 V N 2.337 122.296 119.914 0.074 0.000 2.925 364 V HA 0.531 4.651 4.120 0.000 0.000 0.311 364 V C 0.090 176.205 176.094 0.035 0.000 1.104 364 V CA -0.969 61.379 62.300 0.079 0.000 0.954 364 V CB 2.486 34.372 31.823 0.104 0.000 1.022 364 V HN 0.885 nan 8.190 nan 0.000 0.427 365 S N 3.009 118.698 115.700 -0.018 0.000 2.565 365 S HA 0.275 4.746 4.470 0.000 0.000 0.276 365 S C 1.178 175.743 174.600 -0.057 0.000 1.326 365 S CA -0.264 57.830 58.200 -0.177 0.000 1.045 365 S CB 0.560 63.396 63.200 -0.608 0.000 0.918 365 S HN 0.742 nan 8.310 nan 0.000 0.505 366 I N 2.608 123.130 120.570 -0.079 0.000 2.454 366 I HA -0.127 4.044 4.170 0.000 0.000 0.254 366 I C 0.930 177.133 176.117 0.142 0.000 1.156 366 I CA 1.439 62.739 61.300 -0.001 0.000 1.433 366 I CB -0.189 37.694 38.000 -0.196 0.000 1.082 366 I HN 0.670 nan 8.210 nan 0.000 0.432 367 D N 1.108 121.557 120.400 0.082 0.000 2.264 367 D HA -0.111 4.529 4.640 0.000 0.000 0.208 367 D C 1.152 177.606 176.300 0.257 0.000 0.966 367 D CA 0.841 54.961 54.000 0.200 0.000 0.864 367 D CB -0.211 40.741 40.800 0.254 0.000 0.933 367 D HN 0.374 nan 8.370 nan 0.000 0.499 368 N N 0.098 118.929 118.700 0.219 0.000 2.295 368 N HA 0.128 4.868 4.740 0.000 0.000 0.221 368 N C -0.182 175.546 175.510 0.364 0.000 1.129 368 N CA 0.073 53.261 53.050 0.231 0.000 0.836 368 N CB 1.019 39.606 38.487 0.167 0.000 1.040 368 N HN 0.210 nan 8.380 nan 0.000 0.494 369 L N 0.645 122.144 121.223 0.461 0.000 2.341 369 L HA 0.480 4.820 4.340 0.000 0.000 0.267 369 L C -0.139 176.967 176.870 0.393 0.000 1.009 369 L CA -0.915 54.224 54.840 0.499 0.000 0.819 369 L CB 2.311 44.673 42.059 0.504 0.000 1.323 369 L HN -0.010 nan 8.230 nan 0.000 0.425 370 K N 1.453 121.810 120.400 -0.072 0.000 2.375 370 K HA 0.634 4.954 4.320 0.000 0.000 0.249 370 K C -2.884 173.268 176.600 -0.746 0.000 0.942 370 K CA -1.956 53.976 56.287 -0.592 0.000 0.806 370 K CB 2.225 34.160 32.500 -0.940 0.000 1.227 370 K HN 0.129 nan 8.250 nan 0.000 0.430 371 P HA 0.029 nan 4.420 nan 0.000 0.281 371 P C -0.583 176.392 177.300 -0.541 0.000 1.286 371 P CA -0.116 62.488 63.100 -0.826 0.000 0.772 371 P CB 0.668 31.797 31.700 -0.952 0.000 0.862 372 T N 2.643 116.974 114.554 -0.371 0.000 2.923 372 T HA 0.026 4.377 4.350 0.000 0.000 0.304 372 T C 0.897 175.414 174.700 -0.305 0.000 1.044 372 T CA 0.660 62.578 62.100 -0.302 0.000 1.141 372 T CB -0.134 68.624 68.868 -0.184 0.000 1.023 372 T HN 0.308 nan 8.240 nan 0.000 0.533 373 S N 2.227 117.714 115.700 -0.356 0.000 2.617 373 S HA 0.194 4.664 4.470 0.000 0.000 0.269 373 S C 0.552 174.909 174.600 -0.405 0.000 1.292 373 S CA -0.664 57.221 58.200 -0.525 0.000 1.010 373 S CB 0.177 62.880 63.200 -0.828 0.000 0.944 373 S HN 0.965 nan 8.310 nan 0.000 0.536 374 H N 0.478 119.488 119.070 -0.099 0.000 2.899 374 H HA -0.158 4.398 4.556 0.000 0.000 0.282 374 H C 0.270 175.556 175.328 -0.069 0.000 1.198 374 H CA 0.986 56.987 56.048 -0.078 0.000 1.140 374 H CB -2.315 27.400 29.762 -0.078 0.000 1.317 374 H HN 0.792 nan 8.280 nan 0.000 0.375 375 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 375 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 375 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 375 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481