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 2vds_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIGPVADLTI SNGAVSPDGF SRQAILVNDV FPSPLITGNK GDRFQLNVID DATA SEQUENCE NMTNHTMLKS TSIHWHGFFQ HGTNWADGPA FVNQcPISTG HAFLYDFQVP DATA SEQUENCE DQAGTFWYHS HLSTQYcDGL RGPIVVYDPD DPHKSLYDVD DDSTVITLAD DATA SEQUENCE WYHLAAKVGA PVPTADATLI NGLGRSSATL NADLAVITVT KGKRYRFRLV DATA SEQUENCE SLScDPNYTF SIDGHSLTVI EADSTNLKPH TVDSLQIFAA QRYSFVLNAD DATA SEQUENCE QDVDNYWIRA LPNSGTQNFA GGVNSAILRY DGAAPVEPTT SQTPSTNPLV DATA SEQUENCE ESALTTLKGV AAAGSPTPGG VDLALNMAFG FAGNFTINGA SFTPPTVPVL DATA SEQUENCE LQILSGAQSA QDLLPAGSVY SLPANADIEI SLPATAAAPG FPHPFHLHGH DATA SEQUENCE TFAVVRSAGS STYNYNNPVY RDVVSTGAPG DNVTIRFRTD NPGPWFLHCH DATA SEQUENCE IDFHLEAGFA VVMAEDIPDV AATNPVPQAW SDLcPTYDAL SPDDQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.075 0.000 1.274 1 A CA 0.000 52.092 52.037 0.091 0.000 0.836 1 A CB 0.000 19.044 19.000 0.074 0.000 0.831 2 I N -2.309 118.315 120.570 0.089 0.000 2.648 2 I HA 0.876 5.135 4.170 0.149 0.000 0.304 2 I C 0.473 176.630 176.117 0.066 0.000 1.009 2 I CA -0.223 61.116 61.300 0.065 0.000 1.114 2 I CB 1.797 39.836 38.000 0.064 0.000 1.293 2 I HN 1.269 nan 8.210 nan 0.000 0.449 3 G N 4.170 112.979 108.800 0.015 0.000 2.541 3 G HA2 -0.026 4.023 3.960 0.149 0.000 0.686 3 G HA3 -0.026 4.023 3.960 0.149 0.000 0.686 3 G C -2.642 172.179 174.900 -0.132 0.000 1.286 3 G CA -0.300 44.781 45.100 -0.032 0.000 0.894 3 G HN 0.608 nan 8.290 nan 0.000 0.575 4 P HA 0.258 nan 4.420 nan 0.000 0.249 4 P C 0.326 177.390 177.300 -0.393 0.000 1.229 4 P CA 0.416 63.145 63.100 -0.619 0.000 0.788 4 P CB 0.433 31.274 31.700 -1.432 0.000 1.072 5 V N 0.715 120.477 119.914 -0.253 0.000 2.357 5 V HA 0.727 4.936 4.120 0.149 0.000 0.284 5 V C 0.073 176.109 176.094 -0.096 0.000 1.018 5 V CA -0.601 61.595 62.300 -0.174 0.000 0.841 5 V CB 0.876 32.604 31.823 -0.159 0.000 0.991 5 V HN 0.210 nan 8.190 nan 0.000 0.437 6 A N 3.671 126.454 122.820 -0.062 0.000 2.604 6 A HA 0.696 5.106 4.320 0.149 0.000 0.295 6 A C -1.477 176.117 177.584 0.016 0.000 1.067 6 A CA -0.742 51.286 52.037 -0.015 0.000 0.683 6 A CB 1.464 20.465 19.000 0.001 0.000 1.281 6 A HN 0.597 nan 8.150 nan 0.000 0.407 7 D N 0.984 121.407 120.400 0.038 0.000 2.304 7 D HA 0.511 5.240 4.640 0.149 0.000 0.250 7 D C -0.609 175.747 176.300 0.094 0.000 1.107 7 D CA 0.471 54.514 54.000 0.071 0.000 0.885 7 D CB 1.192 42.032 40.800 0.068 0.000 1.192 7 D HN 0.388 nan 8.370 nan 0.000 0.436 8 L N 2.286 123.589 121.223 0.134 0.000 2.353 8 L HA 0.251 4.680 4.340 0.149 0.000 0.270 8 L C -0.017 176.960 176.870 0.178 0.000 1.003 8 L CA -0.532 54.403 54.840 0.157 0.000 0.862 8 L CB 1.401 43.568 42.059 0.181 0.000 1.221 8 L HN 0.109 nan 8.230 nan 0.000 0.430 9 T N 4.232 118.881 114.554 0.157 0.000 2.743 9 T HA 0.458 4.897 4.350 0.149 0.000 0.293 9 T C 0.173 174.975 174.700 0.171 0.000 0.945 9 T CA -0.285 61.908 62.100 0.155 0.000 1.030 9 T CB 0.830 69.773 68.868 0.126 0.000 0.912 9 T HN 0.158 nan 8.240 nan 0.000 0.483 10 I N 4.066 124.745 120.570 0.181 0.000 2.336 10 I HA 0.528 4.788 4.170 0.149 0.000 0.292 10 I C 0.678 176.895 176.117 0.167 0.000 0.991 10 I CA -0.587 60.826 61.300 0.189 0.000 1.227 10 I CB 0.696 38.819 38.000 0.206 0.000 1.366 10 I HN 0.727 nan 8.210 nan 0.000 0.466 11 S N 5.735 121.534 115.700 0.165 0.000 2.671 11 S HA 0.607 5.166 4.470 0.149 0.000 0.277 11 S C -0.882 173.808 174.600 0.150 0.000 1.165 11 S CA -1.061 57.226 58.200 0.145 0.000 0.822 11 S CB 2.571 65.847 63.200 0.127 0.000 1.150 11 S HN 0.546 nan 8.310 nan 0.000 0.479 12 N N -0.293 118.485 118.700 0.130 0.000 2.443 12 N HA 0.830 5.660 4.740 0.149 0.000 0.293 12 N C -0.127 175.449 175.510 0.111 0.000 1.159 12 N CA -0.226 52.900 53.050 0.126 0.000 0.904 12 N CB 1.770 40.324 38.487 0.111 0.000 1.214 12 N HN 1.133 nan 8.380 nan 0.000 0.513 13 G N -1.155 107.709 108.800 0.107 0.000 2.356 13 G HA2 0.502 4.551 3.960 0.149 0.000 0.294 13 G HA3 0.502 4.551 3.960 0.149 0.000 0.294 13 G C -1.811 173.131 174.900 0.070 0.000 1.423 13 G CA -0.619 44.531 45.100 0.083 0.000 0.806 13 G HN 0.604 nan 8.290 nan 0.000 0.527 14 A N -0.756 122.090 122.820 0.043 0.000 2.363 14 A HA 0.822 5.231 4.320 0.149 0.000 0.270 14 A C 0.502 178.086 177.584 0.000 0.000 1.121 14 A CA 0.182 52.229 52.037 0.017 0.000 0.800 14 A CB 0.683 19.679 19.000 -0.007 0.000 1.052 14 A HN 2.260 nan 8.150 nan 0.000 0.493 15 V N -0.473 119.421 119.914 -0.034 0.000 3.040 15 V HA 0.900 5.109 4.120 0.149 0.000 0.312 15 V C -0.049 175.988 176.094 -0.095 0.000 1.115 15 V CA -0.214 62.014 62.300 -0.121 0.000 0.998 15 V CB 1.974 33.549 31.823 -0.413 0.000 1.042 15 V HN 0.895 nan 8.190 nan 0.000 0.433 16 S N 2.197 117.830 115.700 -0.112 0.000 2.569 16 S HA 0.469 5.029 4.470 0.149 0.000 0.215 16 S C -1.590 172.979 174.600 -0.052 0.000 1.096 16 S CA -0.282 57.891 58.200 -0.045 0.000 1.183 16 S CB 0.640 63.821 63.200 -0.031 0.000 1.324 16 S HN 0.900 nan 8.310 nan 0.000 0.421 17 P HA 0.045 nan 4.420 nan 0.000 0.225 17 P C 0.383 177.651 177.300 -0.054 0.000 1.156 17 P CA 0.977 63.984 63.100 -0.154 0.000 0.787 17 P CB 0.017 31.475 31.700 -0.403 0.000 0.802 18 D N -2.048 118.373 120.400 0.035 0.000 2.501 18 D HA 0.195 4.924 4.640 0.149 0.000 0.224 18 D C 1.222 177.618 176.300 0.160 0.000 1.202 18 D CA -0.098 53.980 54.000 0.129 0.000 0.829 18 D CB -0.450 40.493 40.800 0.238 0.000 1.023 18 D HN 0.186 nan 8.370 nan 0.000 0.499 19 G N 0.380 109.249 108.800 0.115 0.000 2.179 19 G HA2 -0.283 3.766 3.960 0.149 0.000 0.260 19 G HA3 -0.283 3.766 3.960 0.149 0.000 0.260 19 G C -0.203 174.768 174.900 0.119 0.000 0.977 19 G CA 0.227 45.384 45.100 0.095 0.000 0.641 19 G HN 0.460 nan 8.290 nan 0.000 0.533 20 F N 2.075 122.014 119.950 -0.018 0.000 2.427 20 F HA 0.727 5.343 4.527 0.148 0.000 0.346 20 F C 0.355 176.117 175.800 -0.064 0.000 1.120 20 F CA -0.529 57.396 58.000 -0.125 0.000 1.033 20 F CB 1.909 40.638 39.000 -0.452 0.000 1.126 20 F HN 0.074 nan 8.300 nan 0.000 0.462 21 S N 6.502 121.831 115.700 -0.619 0.000 2.513 21 S HA 0.673 5.233 4.470 0.149 0.000 0.276 21 S C -0.568 173.775 174.600 -0.428 0.000 1.254 21 S CA -0.508 57.460 58.200 -0.388 0.000 1.053 21 S CB 0.168 63.189 63.200 -0.298 0.000 0.958 21 S HN 0.865 nan 8.310 nan 0.000 0.491 22 R N 2.930 123.383 120.500 -0.080 0.000 2.710 22 R HA 0.448 4.877 4.340 0.149 0.000 0.270 22 R C -1.425 174.916 176.300 0.067 0.000 1.021 22 R CA -1.106 55.018 56.100 0.039 0.000 0.889 22 R CB 0.541 30.986 30.300 0.242 0.000 1.243 22 R HN 0.371 nan 8.270 nan 0.000 0.464 23 Q N 0.488 120.326 119.800 0.064 0.000 2.352 23 Q HA 0.561 4.990 4.340 0.149 0.000 0.260 23 Q C -0.506 175.559 176.000 0.108 0.000 0.976 23 Q CA 0.358 56.205 55.803 0.073 0.000 0.881 23 Q CB 1.744 30.519 28.738 0.061 0.000 1.235 23 Q HN 0.775 nan 8.270 nan 0.000 0.419 24 A N 2.524 125.421 122.820 0.128 0.000 2.534 24 A HA 0.686 5.095 4.320 0.149 0.000 0.300 24 A C -1.199 176.511 177.584 0.210 0.000 1.223 24 A CA -0.712 51.440 52.037 0.192 0.000 0.666 24 A CB 0.855 20.007 19.000 0.254 0.000 1.316 24 A HN 0.595 nan 8.150 nan 0.000 0.468 25 I N 0.836 121.579 120.570 0.289 0.000 2.336 25 I HA 0.370 4.629 4.170 0.149 0.000 0.292 25 I C -1.139 175.177 176.117 0.332 0.000 0.991 25 I CA -0.535 60.932 61.300 0.278 0.000 1.227 25 I CB 1.309 39.471 38.000 0.269 0.000 1.366 25 I HN 0.348 nan 8.210 nan 0.000 0.466 26 L N 7.443 128.824 121.223 0.263 0.000 2.334 26 L HA 0.559 4.988 4.340 0.149 0.000 0.275 26 L C -0.242 176.764 176.870 0.227 0.000 1.036 26 L CA -0.621 54.372 54.840 0.254 0.000 0.807 26 L CB 1.778 43.958 42.059 0.202 0.000 1.231 26 L HN 0.213 nan 8.230 nan 0.000 0.438 27 V N 2.851 122.897 119.914 0.219 0.000 2.483 27 V HA 0.380 4.589 4.120 0.149 0.000 0.297 27 V C -0.196 176.007 176.094 0.183 0.000 1.027 27 V CA -0.918 61.512 62.300 0.218 0.000 0.855 27 V CB 1.501 33.490 31.823 0.276 0.000 0.995 27 V HN 0.802 nan 8.190 nan 0.000 0.424 28 N N 3.461 122.257 118.700 0.161 0.000 2.710 28 N HA -0.224 4.606 4.740 0.149 0.000 0.249 28 N C 0.532 176.114 175.510 0.120 0.000 1.059 28 N CA 1.465 54.593 53.050 0.130 0.000 0.720 28 N CB -0.856 37.703 38.487 0.121 0.000 0.983 28 N HN 1.048 nan 8.380 nan 0.000 0.544 29 D N -3.165 117.312 120.400 0.129 0.000 3.028 29 D HA -0.182 4.548 4.640 0.149 0.000 0.207 29 D C -0.273 176.105 176.300 0.129 0.000 1.100 29 D CA 1.479 55.551 54.000 0.120 0.000 0.995 29 D CB -0.944 39.914 40.800 0.096 0.000 1.108 29 D HN 0.508 nan 8.370 nan 0.000 0.421 30 V N -2.060 117.940 119.914 0.144 0.000 2.864 30 V HA 0.859 5.068 4.120 0.149 0.000 0.314 30 V C -0.326 175.890 176.094 0.204 0.000 1.073 30 V CA -1.022 61.368 62.300 0.150 0.000 0.956 30 V CB 2.189 34.076 31.823 0.106 0.000 1.023 30 V HN 0.092 nan 8.190 nan 0.000 0.435 31 F N 4.908 124.888 119.950 0.051 0.000 2.540 31 F HA 0.908 5.523 4.527 0.147 0.000 0.317 31 F C -2.222 173.567 175.800 -0.018 0.000 1.104 31 F CA -1.921 56.094 58.000 0.025 0.000 0.913 31 F CB 2.219 41.226 39.000 0.012 0.000 1.170 31 F HN 0.633 nan 8.300 nan 0.000 0.450 32 P HA 0.220 nan 4.420 nan 0.000 0.274 32 P C -0.980 176.099 177.300 -0.370 0.000 1.246 32 P CA -0.398 62.037 63.100 -1.108 0.000 0.795 32 P CB 0.814 31.978 31.700 -0.893 0.000 1.006 33 S N 1.956 117.503 115.700 -0.256 0.000 2.558 33 S HA 0.120 4.679 4.470 0.149 0.000 0.291 33 S C -1.793 172.851 174.600 0.073 0.000 1.306 33 S CA -0.615 57.589 58.200 0.007 0.000 1.056 33 S CB -0.899 62.322 63.200 0.035 0.000 0.836 33 S HN 0.469 nan 8.310 nan 0.000 0.504 34 P HA 0.149 nan 4.420 nan 0.000 0.272 34 P C -0.376 177.089 177.300 0.275 0.000 1.230 34 P CA -0.713 62.497 63.100 0.184 0.000 0.788 34 P CB 0.400 32.201 31.700 0.168 0.000 0.949 35 L N 2.615 123.956 121.223 0.196 0.000 2.410 35 L HA 0.270 4.699 4.340 0.149 0.000 0.273 35 L C -0.346 176.659 176.870 0.226 0.000 1.152 35 L CA 0.102 55.073 54.840 0.218 0.000 0.855 35 L CB -0.516 41.632 42.059 0.148 0.000 1.129 35 L HN 0.189 nan 8.230 nan 0.000 0.463 36 I N 4.626 125.357 120.570 0.268 0.000 2.377 36 I HA 0.467 4.726 4.170 0.149 0.000 0.293 36 I C 0.106 176.378 176.117 0.259 0.000 0.987 36 I CA -0.405 61.030 61.300 0.225 0.000 1.185 36 I CB 1.749 39.856 38.000 0.178 0.000 1.341 36 I HN 0.775 nan 8.210 nan 0.000 0.455 37 T N 1.700 116.405 114.554 0.251 0.000 2.916 37 T HA 0.920 5.359 4.350 0.149 0.000 0.292 37 T C -0.298 174.551 174.700 0.250 0.000 1.055 37 T CA -0.756 61.514 62.100 0.283 0.000 1.009 37 T CB 2.315 71.392 68.868 0.348 0.000 1.118 37 T HN 0.840 nan 8.240 nan 0.000 0.497 38 G N 0.968 109.933 108.800 0.275 0.000 2.706 38 G HA2 0.579 4.629 3.960 0.149 0.000 0.307 38 G HA3 0.579 4.629 3.960 0.149 0.000 0.307 38 G C -1.735 173.264 174.900 0.164 0.000 1.307 38 G CA -0.902 44.224 45.100 0.044 0.000 0.790 38 G HN 0.779 nan 8.290 nan 0.000 0.503 39 N N -0.012 118.715 118.700 0.045 0.000 2.432 39 N HA 0.324 5.153 4.740 0.149 0.000 0.292 39 N C -0.453 175.098 175.510 0.068 0.000 1.193 39 N CA -0.719 52.390 53.050 0.098 0.000 0.878 39 N CB 2.253 40.770 38.487 0.050 0.000 1.252 39 N HN 0.611 nan 8.380 nan 0.000 0.520 40 K N 0.069 120.520 120.400 0.085 0.000 2.491 40 K HA 0.054 4.464 4.320 0.149 0.000 0.279 40 K C 0.950 177.556 176.600 0.010 0.000 1.026 40 K CA 1.286 57.606 56.287 0.056 0.000 1.070 40 K CB -0.296 32.242 32.500 0.064 0.000 0.887 40 K HN 0.735 nan 8.250 nan 0.000 0.481 41 G N 2.993 111.787 108.800 -0.011 0.000 2.225 41 G HA2 -0.246 3.803 3.960 0.149 0.000 0.254 41 G HA3 -0.246 3.803 3.960 0.149 0.000 0.254 41 G C -0.178 174.680 174.900 -0.069 0.000 0.988 41 G CA 0.222 45.302 45.100 -0.034 0.000 0.625 41 G HN 0.743 nan 8.290 nan 0.000 0.527 42 D N 0.241 120.579 120.400 -0.103 0.000 2.390 42 D HA 0.324 5.053 4.640 0.149 0.000 0.236 42 D C 0.986 177.144 176.300 -0.237 0.000 1.189 42 D CA 0.132 54.002 54.000 -0.216 0.000 0.887 42 D CB 0.405 40.974 40.800 -0.383 0.000 1.198 42 D HN 0.530 nan 8.370 nan 0.000 0.444 43 R N 1.476 121.797 120.500 -0.298 0.000 2.254 43 R HA 0.235 4.664 4.340 0.149 0.000 0.318 43 R C -0.904 175.076 176.300 -0.532 0.000 1.031 43 R CA -0.436 55.477 56.100 -0.311 0.000 0.905 43 R CB 0.175 30.341 30.300 -0.224 0.000 1.050 43 R HN 0.162 nan 8.270 nan 0.000 0.456 44 F N 3.034 122.550 119.950 -0.723 0.000 2.410 44 F HA 0.254 4.869 4.527 0.146 0.000 0.349 44 F C 0.313 175.618 175.800 -0.824 0.000 1.117 44 F CA -0.076 57.390 58.000 -0.891 0.000 1.104 44 F CB 1.795 39.951 39.000 -1.406 0.000 1.122 44 F HN 0.361 nan 8.300 nan 0.000 0.483 45 Q N 5.763 125.326 119.800 -0.395 0.000 2.558 45 Q HA 0.411 4.840 4.340 0.149 0.000 0.252 45 Q C -1.336 174.553 176.000 -0.185 0.000 1.015 45 Q CA -0.381 55.261 55.803 -0.269 0.000 0.720 45 Q CB 1.882 30.508 28.738 -0.188 0.000 1.215 45 Q HN 0.599 nan 8.270 nan 0.000 0.500 46 L N 2.358 123.477 121.223 -0.173 0.000 2.295 46 L HA 0.374 4.804 4.340 0.149 0.000 0.281 46 L C -0.149 176.803 176.870 0.135 0.000 1.018 46 L CA -0.745 54.067 54.840 -0.046 0.000 0.841 46 L CB 0.847 42.797 42.059 -0.181 0.000 1.218 46 L HN 0.373 nan 8.230 nan 0.000 0.424 47 N N 2.759 121.525 118.700 0.110 0.000 2.439 47 N HA 0.197 5.026 4.740 0.149 0.000 0.243 47 N C -0.808 174.837 175.510 0.225 0.000 1.088 47 N CA -0.243 52.893 53.050 0.142 0.000 0.940 47 N CB 0.993 39.527 38.487 0.078 0.000 1.180 47 N HN 0.246 nan 8.380 nan 0.000 0.505 48 V N 5.686 125.809 119.914 0.348 0.000 2.389 48 V HA 0.238 4.447 4.120 0.149 0.000 0.264 48 V C 0.526 176.804 176.094 0.306 0.000 1.049 48 V CA -0.361 62.167 62.300 0.380 0.000 0.932 48 V CB 0.025 32.189 31.823 0.568 0.000 1.011 48 V HN 0.535 nan 8.190 nan 0.000 0.475 49 I N 4.204 124.916 120.570 0.237 0.000 2.307 49 I HA 0.262 4.522 4.170 0.149 0.000 0.287 49 I C 0.018 176.251 176.117 0.194 0.000 1.054 49 I CA -0.317 61.101 61.300 0.197 0.000 1.218 49 I CB 1.035 39.124 38.000 0.149 0.000 1.398 49 I HN 0.468 nan 8.210 nan 0.000 0.475 50 D N 5.736 126.261 120.400 0.208 0.000 2.352 50 D HA 0.114 4.844 4.640 0.149 0.000 0.245 50 D C 0.283 176.681 176.300 0.163 0.000 1.224 50 D CA 0.200 54.317 54.000 0.196 0.000 0.879 50 D CB 0.611 41.540 40.800 0.215 0.000 1.057 50 D HN 0.319 nan 8.370 nan 0.000 0.491 51 N N 3.454 122.242 118.700 0.147 0.000 2.235 51 N HA 0.114 4.943 4.740 0.149 0.000 0.231 51 N C -0.067 175.516 175.510 0.122 0.000 1.177 51 N CA -0.186 52.937 53.050 0.122 0.000 0.874 51 N CB 0.210 38.761 38.487 0.107 0.000 1.097 51 N HN 0.463 nan 8.380 nan 0.000 0.518 52 M N 0.262 119.945 119.600 0.139 0.000 2.238 52 M HA 0.056 4.625 4.480 0.149 0.000 0.347 52 M C 1.076 177.453 176.300 0.128 0.000 1.173 52 M CA 0.650 56.032 55.300 0.137 0.000 1.147 52 M CB 0.767 33.458 32.600 0.151 0.000 1.547 52 M HN 0.073 nan 8.290 nan 0.000 0.455 53 T N -2.545 112.079 114.554 0.117 0.000 3.058 53 T HA 0.158 4.597 4.350 0.149 0.000 0.278 53 T C 0.185 174.955 174.700 0.115 0.000 0.974 53 T CA -0.488 61.677 62.100 0.108 0.000 0.893 53 T CB 0.027 68.947 68.868 0.088 0.000 1.138 53 T HN 0.580 nan 8.240 nan 0.000 0.529 54 N N 1.524 120.298 118.700 0.123 0.000 2.501 54 N HA 0.192 5.021 4.740 0.149 0.000 0.245 54 N C 0.386 175.981 175.510 0.140 0.000 0.974 54 N CA -0.137 52.986 53.050 0.122 0.000 0.941 54 N CB 1.272 39.818 38.487 0.098 0.000 1.122 54 N HN 0.362 nan 8.380 nan 0.000 0.507 55 H N 2.598 121.711 119.070 0.071 0.000 2.423 55 H HA 0.009 4.653 4.556 0.147 0.000 0.297 55 H C 0.999 176.370 175.328 0.072 0.000 1.075 55 H CA 2.135 58.228 56.048 0.073 0.000 1.342 55 H CB 0.406 30.204 29.762 0.060 0.000 1.395 55 H HN 0.458 nan 8.280 nan 0.000 0.530 56 T N 0.310 114.835 114.554 -0.048 0.000 2.849 56 T HA -0.131 4.308 4.350 0.149 0.000 0.270 56 T C 1.534 176.184 174.700 -0.083 0.000 1.066 56 T CA 1.660 63.707 62.100 -0.089 0.000 1.130 56 T CB -0.095 68.776 68.868 0.004 0.000 0.864 56 T HN 0.440 nan 8.240 nan 0.000 0.481 57 M N 0.393 119.977 119.600 -0.027 0.000 2.333 57 M HA 0.366 4.936 4.480 0.149 0.000 0.257 57 M C -0.625 175.693 176.300 0.030 0.000 1.078 57 M CA -0.016 55.292 55.300 0.014 0.000 1.005 57 M CB 0.391 33.026 32.600 0.059 0.000 1.444 57 M HN 0.074 nan 8.290 nan 0.000 0.496 58 L N 0.705 121.922 121.223 -0.010 0.000 0.716 58 L HA -0.227 4.202 4.340 0.149 0.000 0.364 58 L C 0.529 177.477 176.870 0.131 0.000 1.004 58 L CA -0.003 54.868 54.840 0.051 0.000 1.221 58 L CB -0.368 41.740 42.059 0.083 0.000 0.360 58 L HN 0.359 nan 8.230 nan 0.000 0.217 59 K N 0.410 120.922 120.400 0.186 0.000 2.314 59 K HA 0.123 4.532 4.320 0.149 0.000 0.198 59 K C 0.705 177.422 176.600 0.194 0.000 1.045 59 K CA 0.500 56.899 56.287 0.187 0.000 0.988 59 K CB 0.290 32.906 32.500 0.194 0.000 0.783 59 K HN 0.532 nan 8.250 nan 0.000 0.484 60 S N 0.398 116.229 115.700 0.218 0.000 2.652 60 S HA 0.299 4.858 4.470 0.149 0.000 0.270 60 S C 0.049 174.747 174.600 0.164 0.000 1.243 60 S CA -0.429 57.900 58.200 0.215 0.000 0.999 60 S CB 1.838 65.224 63.200 0.309 0.000 0.973 60 S HN 0.086 nan 8.310 nan 0.000 0.544 61 T N 0.605 115.237 114.554 0.131 0.000 2.840 61 T HA 0.624 5.063 4.350 0.149 0.000 0.317 61 T C -1.876 172.888 174.700 0.106 0.000 1.401 61 T CA -0.589 61.589 62.100 0.129 0.000 1.028 61 T CB 1.189 70.161 68.868 0.173 0.000 1.317 61 T HN 0.807 nan 8.240 nan 0.000 0.495 62 S N 2.529 118.296 115.700 0.112 0.000 2.533 62 S HA 0.732 5.291 4.470 0.149 0.000 0.271 62 S C -1.355 173.289 174.600 0.072 0.000 1.143 62 S CA -0.979 57.324 58.200 0.170 0.000 0.891 62 S CB 1.126 64.389 63.200 0.106 0.000 1.105 62 S HN 0.639 nan 8.310 nan 0.000 0.468 63 I N 2.992 123.531 120.570 -0.053 0.000 2.359 63 I HA 0.387 4.646 4.170 0.149 0.000 0.294 63 I C -0.018 175.599 176.117 -0.833 0.000 0.987 63 I CA -0.279 60.684 61.300 -0.560 0.000 1.225 63 I CB 0.884 38.297 38.000 -0.979 0.000 1.366 63 I HN 0.968 nan 8.210 nan 0.000 0.466 64 H N 5.859 124.388 119.070 -0.903 0.000 2.467 64 H HA 0.390 5.034 4.556 0.147 0.000 0.326 64 H C -1.511 173.177 175.328 -1.067 0.000 1.094 64 H CA -0.571 54.981 56.048 -0.827 0.000 1.253 64 H CB 0.756 30.287 29.762 -0.385 0.000 1.439 64 H HN 0.417 nan 8.280 nan 0.000 0.479 65 W N 5.356 126.176 121.300 -0.800 0.000 2.316 65 W HA 0.198 4.942 4.660 0.141 0.000 0.339 65 W C -0.103 175.763 176.519 -1.089 0.000 1.002 65 W CA -0.886 56.012 57.345 -0.745 0.000 1.465 65 W CB -0.243 28.990 29.460 -0.377 0.000 1.300 65 W HN 0.690 nan 8.180 nan 0.000 0.378 66 H N 2.080 120.497 119.070 -1.088 0.000 2.955 66 H HA 0.411 5.056 4.556 0.148 0.000 0.290 66 H C 1.286 176.368 175.328 -0.410 0.000 1.047 66 H CA 1.535 57.062 56.048 -0.867 0.000 1.484 66 H CB 0.364 29.553 29.762 -0.955 0.000 1.501 66 H HN 0.771 nan 8.280 nan 0.000 0.521 67 G N 4.228 112.920 108.800 -0.181 0.000 2.352 67 G HA2 -0.240 3.810 3.960 0.149 0.000 0.204 67 G HA3 -0.240 3.810 3.960 0.149 0.000 0.204 67 G C 0.123 175.062 174.900 0.065 0.000 1.004 67 G CA -0.247 44.918 45.100 0.110 0.000 0.648 67 G HN 0.570 nan 8.290 nan 0.000 0.491 68 F N 1.346 121.224 119.950 -0.120 0.000 2.495 68 F HA 0.468 5.083 4.527 0.147 0.000 0.365 68 F C 1.596 177.287 175.800 -0.180 0.000 1.090 68 F CA -1.162 56.633 58.000 -0.342 0.000 1.235 68 F CB 0.470 39.166 39.000 -0.507 0.000 1.119 68 F HN -0.058 nan 8.300 nan 0.000 0.562 69 F N 0.396 120.353 119.950 0.011 0.000 2.234 69 F HA -0.133 4.482 4.527 0.148 0.000 0.299 69 F C 1.553 177.243 175.800 -0.182 0.000 1.087 69 F CA 0.552 58.447 58.000 -0.175 0.000 1.340 69 F CB -0.683 38.247 39.000 -0.118 0.000 1.031 69 F HN 0.434 nan 8.300 nan 0.000 0.500 70 Q N -0.469 119.394 119.800 0.106 0.000 2.481 70 Q HA -0.318 4.112 4.340 0.149 0.000 0.272 70 Q C -0.163 175.958 176.000 0.203 0.000 1.157 70 Q CA 0.819 56.670 55.803 0.079 0.000 0.935 70 Q CB -2.830 25.984 28.738 0.128 0.000 1.338 70 Q HN 0.625 nan 8.270 nan 0.000 0.494 71 H N -0.440 118.706 119.070 0.126 0.000 3.107 71 H HA 0.248 4.893 4.556 0.149 0.000 0.301 71 H C 1.586 176.978 175.328 0.107 0.000 0.981 71 H CA 2.272 58.400 56.048 0.133 0.000 1.443 71 H CB 0.128 29.949 29.762 0.098 0.000 1.479 71 H HN 0.476 nan 8.280 nan 0.000 0.564 72 G N 3.340 112.092 108.800 -0.081 0.000 2.253 72 G HA2 -0.329 3.720 3.960 0.149 0.000 0.251 72 G HA3 -0.329 3.720 3.960 0.149 0.000 0.251 72 G C 0.751 175.679 174.900 0.046 0.000 0.998 72 G CA 0.586 45.698 45.100 0.020 0.000 0.621 72 G HN 0.994 nan 8.290 nan 0.000 0.524 73 T N -1.638 112.887 114.554 -0.048 0.000 3.448 73 T HA 0.407 4.846 4.350 0.149 0.000 0.271 73 T C 1.091 175.485 174.700 -0.509 0.000 1.002 73 T CA 0.617 62.489 62.100 -0.381 0.000 0.995 73 T CB 0.414 69.052 68.868 -0.382 0.000 1.153 73 T HN 0.270 nan 8.240 nan 0.000 0.510 74 N N 2.244 120.785 118.700 -0.264 0.000 2.149 74 N HA -0.147 4.683 4.740 0.149 0.000 0.188 74 N C 1.837 177.174 175.510 -0.289 0.000 1.019 74 N CA 1.844 54.712 53.050 -0.303 0.000 0.857 74 N CB -0.241 37.949 38.487 -0.494 0.000 0.997 74 N HN 0.866 nan 8.380 nan 0.000 0.426 75 W N 0.503 121.637 121.300 -0.277 0.000 2.336 75 W HA -0.102 4.651 4.660 0.156 0.000 0.277 75 W C 1.109 177.692 176.519 0.106 0.000 1.211 75 W CA 0.822 57.948 57.345 -0.366 0.000 1.187 75 W CB -0.803 28.052 29.460 -1.008 0.000 1.132 75 W HN 0.117 nan 8.180 nan 0.000 0.562 76 A N 0.298 122.871 122.820 -0.412 0.000 2.348 76 A HA 0.039 4.448 4.320 0.149 0.000 0.224 76 A C 1.466 179.216 177.584 0.276 0.000 1.227 76 A CA 0.778 52.751 52.037 -0.106 0.000 0.885 76 A CB -0.563 17.971 19.000 -0.777 0.000 0.933 76 A HN 0.161 nan 8.150 nan 0.000 0.506 77 D N -0.645 119.858 120.400 0.172 0.000 2.178 77 D HA 0.109 4.838 4.640 0.149 0.000 0.202 77 D C 1.615 178.102 176.300 0.311 0.000 0.974 77 D CA 2.332 56.502 54.000 0.283 0.000 0.841 77 D CB 0.083 41.068 40.800 0.308 0.000 0.953 77 D HN 0.519 nan 8.370 nan 0.000 0.478 78 G N -1.102 107.843 108.800 0.242 0.000 2.493 78 G HA2 -0.208 3.841 3.960 0.149 0.000 0.206 78 G HA3 -0.208 3.841 3.960 0.149 0.000 0.206 78 G C -1.933 172.936 174.900 -0.051 0.000 1.109 78 G CA -0.223 44.956 45.100 0.131 0.000 0.689 78 G HN 0.290 nan 8.290 nan 0.000 0.516 79 P HA 0.416 nan 4.420 nan 0.000 0.258 79 P C 0.400 177.549 177.300 -0.251 0.000 1.187 79 P CA 0.937 63.756 63.100 -0.468 0.000 0.767 79 P CB 0.672 31.896 31.700 -0.794 0.000 0.770 80 A N 4.536 127.262 122.820 -0.157 0.000 2.546 80 A HA 0.194 4.603 4.320 0.149 0.000 0.243 80 A C 0.560 177.972 177.584 -0.287 0.000 1.063 80 A CA 0.087 51.876 52.037 -0.415 0.000 0.757 80 A CB -1.179 17.554 19.000 -0.445 0.000 0.991 80 A HN 0.676 nan 8.150 nan 0.000 0.503 81 F N -0.349 119.540 119.950 -0.102 0.000 2.871 81 F HA -0.280 4.337 4.527 0.151 0.000 0.326 81 F C 1.074 176.823 175.800 -0.086 0.000 0.675 81 F CA 0.781 58.736 58.000 -0.075 0.000 1.188 81 F CB -1.970 37.013 39.000 -0.028 0.000 1.567 81 F HN 0.292 nan 8.300 nan 0.000 0.325 82 V N -1.235 118.606 119.914 -0.121 0.000 2.854 82 V HA 0.086 4.295 4.120 0.149 0.000 0.236 82 V C 1.648 177.649 176.094 -0.155 0.000 1.157 82 V CA 1.557 63.714 62.300 -0.238 0.000 1.187 82 V CB 0.000 31.421 31.823 -0.669 0.000 0.949 82 V HN 0.364 nan 8.190 nan 0.000 0.488 83 N N 0.417 119.038 118.700 -0.131 0.000 2.227 83 N HA 0.166 4.995 4.740 0.149 0.000 0.196 83 N C 0.244 175.940 175.510 0.310 0.000 1.142 83 N CA 0.138 53.200 53.050 0.020 0.000 0.887 83 N CB 1.202 39.660 38.487 -0.049 0.000 1.022 83 N HN 0.741 nan 8.380 nan 0.000 0.500 84 Q N -1.276 118.586 119.800 0.103 0.000 2.776 84 Q HA 0.358 4.788 4.340 0.149 0.000 0.289 84 Q C -1.648 174.103 176.000 -0.415 0.000 0.912 84 Q CA -0.789 54.987 55.803 -0.045 0.000 0.789 84 Q CB 0.746 29.513 28.738 0.049 0.000 1.498 84 Q HN -0.128 nan 8.270 nan 0.000 0.408 85 c N 2.050 120.302 118.600 -0.580 0.000 2.539 85 c HA 0.547 5.206 4.570 0.149 0.000 0.392 85 c C -2.014 171.653 174.090 -0.706 0.000 1.269 85 c CA -0.680 55.222 56.329 -0.710 0.000 2.250 85 c CB -0.032 42.186 42.510 -0.487 0.000 2.584 85 c HN 0.629 nan 8.230 nan 0.000 0.589 86 P HA 0.120 nan 4.420 nan 0.000 0.269 86 P C -0.571 176.551 177.300 -0.298 0.000 1.217 86 P CA 0.220 63.002 63.100 -0.530 0.000 0.783 86 P CB 0.233 31.592 31.700 -0.568 0.000 0.898 87 I N 0.644 121.144 120.570 -0.117 0.000 2.556 87 I HA 0.025 4.284 4.170 0.149 0.000 0.284 87 I C 0.778 176.948 176.117 0.090 0.000 1.114 87 I CA 0.425 61.720 61.300 -0.008 0.000 1.418 87 I CB 0.120 38.206 38.000 0.143 0.000 1.394 87 I HN 0.233 nan 8.210 nan 0.000 0.552 88 S N 3.602 119.355 115.700 0.088 0.000 2.610 88 S HA 0.176 4.736 4.470 0.149 0.000 0.273 88 S C 0.206 174.964 174.600 0.263 0.000 1.274 88 S CA -0.605 57.696 58.200 0.168 0.000 1.023 88 S CB 1.434 64.656 63.200 0.037 0.000 0.962 88 S HN 0.726 nan 8.310 nan 0.000 0.523 89 T N 1.000 115.700 114.554 0.244 0.000 2.940 89 T HA 0.405 4.844 4.350 0.149 0.000 0.309 89 T C 1.415 176.257 174.700 0.237 0.000 1.056 89 T CA 1.218 63.450 62.100 0.218 0.000 1.137 89 T CB -0.310 68.658 68.868 0.167 0.000 0.976 89 T HN 1.149 nan 8.240 nan 0.000 0.547 90 G N 3.170 112.053 108.800 0.139 0.000 2.199 90 G HA2 -0.161 3.889 3.960 0.149 0.000 0.254 90 G HA3 -0.161 3.889 3.960 0.149 0.000 0.254 90 G C 0.183 174.991 174.900 -0.154 0.000 0.982 90 G CA 0.370 45.466 45.100 -0.007 0.000 0.632 90 G HN 0.885 nan 8.290 nan 0.000 0.529 91 H N 0.004 119.132 119.070 0.096 0.000 2.710 91 H HA 0.763 5.343 4.556 0.039 0.000 0.361 91 H C 0.171 175.580 175.328 0.135 0.000 1.175 91 H CA 0.010 56.120 56.048 0.103 0.000 1.206 91 H CB 2.059 31.876 29.762 0.092 0.000 1.750 91 H HN 0.592 nan 8.280 nan 0.000 0.553 92 A N 1.363 124.347 122.820 0.274 0.000 2.380 92 A HA 0.599 5.009 4.320 0.149 0.000 0.315 92 A C -1.776 176.010 177.584 0.336 0.000 1.101 92 A CA -0.520 51.673 52.037 0.260 0.000 0.771 92 A CB 1.506 20.616 19.000 0.184 0.000 1.287 92 A HN 0.466 nan 8.150 nan 0.000 0.436 93 F N 1.459 121.494 119.950 0.141 0.000 2.573 93 F HA 0.567 5.165 4.527 0.118 0.000 0.316 93 F C -1.406 174.452 175.800 0.098 0.000 1.148 93 F CA -1.145 56.902 58.000 0.077 0.000 0.940 93 F CB 1.825 40.831 39.000 0.010 0.000 1.214 93 F HN 0.495 nan 8.300 nan 0.000 0.448 94 L N 7.377 128.257 121.223 -0.572 0.000 2.260 94 L HA 0.422 4.851 4.340 0.149 0.000 0.289 94 L C -1.608 174.867 176.870 -0.659 0.000 1.057 94 L CA -0.128 54.466 54.840 -0.410 0.000 0.811 94 L CB 0.071 42.009 42.059 -0.202 0.000 1.184 94 L HN 0.534 nan 8.230 nan 0.000 0.429 95 Y N 3.779 123.967 120.300 -0.186 0.000 2.425 95 Y HA 0.360 5.007 4.550 0.161 0.000 0.347 95 Y C -0.078 175.768 175.900 -0.090 0.000 0.976 95 Y CA -0.288 57.817 58.100 0.009 0.000 1.190 95 Y CB 0.811 39.390 38.460 0.198 0.000 1.136 95 Y HN 0.541 nan 8.280 nan 0.000 0.517 96 D N 5.670 126.176 120.400 0.177 0.000 2.440 96 D HA 0.330 5.059 4.640 0.149 0.000 0.252 96 D C -1.263 175.066 176.300 0.049 0.000 1.180 96 D CA -0.351 53.662 54.000 0.021 0.000 0.894 96 D CB 0.172 41.057 40.800 0.142 0.000 1.111 96 D HN 0.278 nan 8.370 nan 0.000 0.544 97 F N 0.244 120.112 119.950 -0.136 0.000 2.715 97 F HA 0.637 5.251 4.527 0.145 0.000 0.318 97 F C -0.918 174.792 175.800 -0.151 0.000 1.141 97 F CA -1.021 56.871 58.000 -0.180 0.000 0.950 97 F CB 1.131 39.946 39.000 -0.308 0.000 1.374 97 F HN 0.010 nan 8.300 nan 0.000 0.477 98 Q N 0.564 120.424 119.800 0.100 0.000 2.387 98 Q HA 0.654 5.083 4.340 0.149 0.000 0.273 98 Q C -1.060 174.931 176.000 -0.016 0.000 1.089 98 Q CA -1.383 54.418 55.803 -0.003 0.000 0.824 98 Q CB 3.247 31.981 28.738 -0.006 0.000 1.367 98 Q HN 0.750 nan 8.270 nan 0.000 0.443 99 V N -1.273 118.583 119.914 -0.096 0.000 2.294 99 V HA 0.398 4.607 4.120 0.149 0.000 0.258 99 V C -2.523 173.518 176.094 -0.089 0.000 1.080 99 V CA -2.035 60.146 62.300 -0.198 0.000 1.128 99 V CB -0.269 31.280 31.823 -0.457 0.000 1.323 99 V HN 0.543 nan 8.190 nan 0.000 0.498 100 P HA 0.260 nan 4.420 nan 0.000 0.271 100 P C -0.170 177.142 177.300 0.020 0.000 1.216 100 P CA 0.633 63.731 63.100 -0.002 0.000 0.776 100 P CB 0.786 32.492 31.700 0.011 0.000 0.881 101 D N -0.368 120.049 120.400 0.027 0.000 3.012 101 D HA -0.164 4.565 4.640 0.149 0.000 0.222 101 D C -0.211 176.117 176.300 0.048 0.000 1.167 101 D CA 1.252 55.283 54.000 0.053 0.000 0.854 101 D CB -1.203 39.653 40.800 0.093 0.000 1.107 101 D HN 0.621 nan 8.370 nan 0.000 0.421 102 Q N -0.783 119.028 119.800 0.018 0.000 2.347 102 Q HA 0.774 5.203 4.340 0.149 0.000 0.271 102 Q C -0.816 175.271 176.000 0.145 0.000 1.064 102 Q CA -0.650 55.184 55.803 0.051 0.000 0.800 102 Q CB 2.898 31.607 28.738 -0.049 0.000 1.304 102 Q HN 0.190 nan 8.270 nan 0.000 0.438 103 A N 1.008 123.970 122.820 0.237 0.000 2.566 103 A HA 0.947 5.357 4.320 0.149 0.000 0.297 103 A C -0.601 177.124 177.584 0.236 0.000 1.059 103 A CA 0.144 52.340 52.037 0.264 0.000 0.691 103 A CB 1.803 20.896 19.000 0.154 0.000 1.282 103 A HN 0.888 nan 8.150 nan 0.000 0.401 104 G N -0.365 108.578 108.800 0.238 0.000 2.350 104 G HA2 0.518 4.567 3.960 0.149 0.000 0.276 104 G HA3 0.518 4.567 3.960 0.149 0.000 0.276 104 G C -0.782 174.041 174.900 -0.128 0.000 1.313 104 G CA 0.096 45.163 45.100 -0.055 0.000 0.903 104 G HN 1.215 nan 8.290 nan 0.000 0.490 105 T N 1.101 115.428 114.554 -0.378 0.000 2.767 105 T HA 0.716 5.155 4.350 0.149 0.000 0.284 105 T C -0.827 173.546 174.700 -0.544 0.000 0.973 105 T CA 0.187 62.113 62.100 -0.291 0.000 0.996 105 T CB 0.745 69.474 68.868 -0.233 0.000 0.927 105 T HN 0.393 nan 8.240 nan 0.000 0.456 106 F N 1.356 121.240 119.950 -0.110 0.000 2.782 106 F HA 0.836 5.453 4.527 0.150 0.000 0.366 106 F C -0.610 175.229 175.800 0.064 0.000 1.171 106 F CA -1.034 56.886 58.000 -0.133 0.000 1.064 106 F CB 1.474 40.205 39.000 -0.450 0.000 1.449 106 F HN 0.622 nan 8.300 nan 0.000 0.520 107 W N 0.441 121.708 121.300 -0.055 0.000 3.005 107 W HA 0.564 5.315 4.660 0.151 0.000 0.343 107 W C -2.470 174.050 176.519 0.002 0.000 1.243 107 W CA -1.966 55.349 57.345 -0.050 0.000 1.186 107 W CB 0.234 29.579 29.460 -0.190 0.000 1.453 107 W HN 0.626 nan 8.180 nan 0.000 0.575 108 Y N 0.748 121.015 120.300 -0.054 0.000 2.446 108 Y HA 0.784 5.424 4.550 0.150 0.000 0.345 108 Y C -0.687 175.017 175.900 -0.326 0.000 0.984 108 Y CA -1.135 56.725 58.100 -0.400 0.000 1.058 108 Y CB 1.645 39.943 38.460 -0.269 0.000 1.220 108 Y HN 0.687 nan 8.280 nan 0.000 0.455 109 H N -0.829 117.895 119.070 -0.577 0.000 3.017 109 H HA 0.525 5.171 4.556 0.150 0.000 0.346 109 H C -1.084 174.087 175.328 -0.262 0.000 1.286 109 H CA -1.230 54.555 56.048 -0.439 0.000 1.120 109 H CB 1.122 30.421 29.762 -0.772 0.000 1.860 109 H HN 0.746 nan 8.280 nan 0.000 0.542 110 S N 0.098 115.840 115.700 0.071 0.000 2.552 110 S HA -0.045 4.514 4.470 0.149 0.000 0.289 110 S C -0.037 174.676 174.600 0.187 0.000 1.304 110 S CA -0.134 58.141 58.200 0.125 0.000 1.063 110 S CB -0.144 63.194 63.200 0.228 0.000 0.848 110 S HN 0.805 nan 8.310 nan 0.000 0.499 111 H N 3.994 123.090 119.070 0.044 0.000 2.492 111 H HA 0.355 5.000 4.556 0.148 0.000 0.264 111 H C -0.954 174.423 175.328 0.082 0.000 1.150 111 H CA -0.373 55.726 56.048 0.085 0.000 0.962 111 H CB 0.175 29.934 29.762 -0.004 0.000 1.766 111 H HN 0.444 nan 8.280 nan 0.000 0.589 112 L N 0.985 122.325 121.223 0.194 0.000 2.298 112 L HA 0.315 4.745 4.340 0.149 0.000 0.284 112 L C 0.772 177.734 176.870 0.155 0.000 1.013 112 L CA 0.579 55.516 54.840 0.162 0.000 0.824 112 L CB 1.078 43.205 42.059 0.112 0.000 1.221 112 L HN 0.302 nan 8.230 nan 0.000 0.418 113 S N 3.111 118.912 115.700 0.169 0.000 3.938 113 S HA -0.312 4.247 4.470 0.149 0.000 0.624 113 S C 0.960 175.588 174.600 0.046 0.000 2.186 113 S CA 1.916 60.191 58.200 0.124 0.000 4.144 113 S CB -1.466 61.807 63.200 0.122 0.000 0.230 113 S HN 1.333 nan 8.310 nan 0.000 0.755 114 T N 0.050 114.609 114.554 0.009 0.000 3.223 114 T HA 0.386 4.825 4.350 0.149 0.000 0.259 114 T C 1.255 175.898 174.700 -0.094 0.000 1.015 114 T CA 0.858 62.892 62.100 -0.109 0.000 0.908 114 T CB 0.385 69.208 68.868 -0.075 0.000 1.054 114 T HN 0.606 nan 8.240 nan 0.000 0.567 115 Q N 0.839 120.653 119.800 0.023 0.000 2.181 115 Q HA -0.190 4.239 4.340 0.149 0.000 0.205 115 Q C 1.824 177.904 176.000 0.132 0.000 0.980 115 Q CA 1.706 57.558 55.803 0.083 0.000 0.862 115 Q CB -0.317 28.499 28.738 0.129 0.000 0.905 115 Q HN 0.959 nan 8.270 nan 0.000 0.429 116 Y N -1.865 118.482 120.300 0.079 0.000 2.352 116 Y HA -0.097 4.542 4.550 0.148 0.000 0.292 116 Y C 2.030 178.025 175.900 0.158 0.000 1.136 116 Y CA 0.674 58.852 58.100 0.130 0.000 1.227 116 Y CB -0.969 37.582 38.460 0.152 0.000 0.991 116 Y HN 0.115 nan 8.280 nan 0.000 0.545 117 c N 1.133 119.546 118.600 -0.312 0.000 2.411 117 c HA -0.178 4.481 4.570 0.149 0.000 0.279 117 c C 1.782 175.934 174.090 0.103 0.000 1.288 117 c CA 1.180 57.419 56.329 -0.150 0.000 1.764 117 c CB -0.913 41.422 42.510 -0.292 0.000 1.974 117 c HN 0.576 nan 8.230 nan 0.000 0.498 118 D N -0.158 120.309 120.400 0.112 0.000 2.336 118 D HA 0.207 4.936 4.640 0.149 0.000 0.229 118 D C 1.695 178.240 176.300 0.408 0.000 1.061 118 D CA 1.211 55.313 54.000 0.169 0.000 0.875 118 D CB -0.019 40.844 40.800 0.105 0.000 0.904 118 D HN 0.677 nan 8.370 nan 0.000 0.525 119 G N 0.723 109.837 108.800 0.524 0.000 2.205 119 G HA2 -0.208 3.841 3.960 0.149 0.000 0.180 119 G HA3 -0.208 3.841 3.960 0.149 0.000 0.180 119 G C -0.031 175.122 174.900 0.422 0.000 1.004 119 G CA -0.390 45.124 45.100 0.690 0.000 0.670 119 G HN 0.237 nan 8.290 nan 0.000 0.496 120 L N 2.787 124.217 121.223 0.344 0.000 2.389 120 L HA 0.762 5.191 4.340 0.149 0.000 0.265 120 L C 0.517 177.510 176.870 0.205 0.000 1.167 120 L CA -0.791 54.203 54.840 0.257 0.000 1.045 120 L CB -0.955 41.253 42.059 0.248 0.000 1.351 120 L HN 0.466 nan 8.230 nan 0.000 0.419 121 R N 2.674 123.209 120.500 0.058 0.000 2.678 121 R HA 0.750 5.179 4.340 0.149 0.000 0.267 121 R C -0.989 175.138 176.300 -0.287 0.000 1.173 121 R CA -0.631 55.454 56.100 -0.025 0.000 1.061 121 R CB 0.561 31.061 30.300 0.334 0.000 1.262 121 R HN 0.497 nan 8.270 nan 0.000 0.427 122 G N 2.262 110.645 108.800 -0.696 0.000 2.695 122 G HA2 0.736 4.785 3.960 0.149 0.000 0.290 122 G HA3 0.736 4.785 3.960 0.149 0.000 0.290 122 G C -3.150 171.638 174.900 -0.187 0.000 1.410 122 G CA -1.581 43.214 45.100 -0.508 0.000 0.844 122 G HN 0.377 nan 8.290 nan 0.000 0.478 123 P HA 0.591 nan 4.420 nan 0.000 0.281 123 P C -0.735 176.746 177.300 0.302 0.000 1.249 123 P CA -0.484 62.705 63.100 0.148 0.000 0.810 123 P CB 1.812 33.537 31.700 0.042 0.000 1.008 124 I N 0.863 121.599 120.570 0.277 0.000 2.545 124 I HA 0.366 4.625 4.170 0.149 0.000 0.292 124 I C -0.638 175.598 176.117 0.199 0.000 1.040 124 I CA -1.132 60.332 61.300 0.274 0.000 1.068 124 I CB 2.459 40.623 38.000 0.274 0.000 1.251 124 I HN -0.035 nan 8.210 nan 0.000 0.424 125 V N 6.451 126.440 119.914 0.125 0.000 2.487 125 V HA 0.382 4.591 4.120 0.149 0.000 0.298 125 V C -0.268 175.792 176.094 -0.057 0.000 1.028 125 V CA -0.745 61.519 62.300 -0.060 0.000 0.860 125 V CB 2.028 33.619 31.823 -0.386 0.000 0.991 125 V HN 0.379 nan 8.190 nan 0.000 0.427 126 V N 5.536 125.486 119.914 0.060 0.000 2.311 126 V HA 0.382 4.591 4.120 0.149 0.000 0.275 126 V C -0.581 175.508 176.094 -0.009 0.000 1.022 126 V CA -0.651 61.726 62.300 0.128 0.000 0.830 126 V CB 0.528 32.507 31.823 0.259 0.000 1.012 126 V HN 0.720 nan 8.190 nan 0.000 0.452 127 Y N 2.267 122.663 120.300 0.160 0.000 2.346 127 Y HA 0.314 4.953 4.550 0.148 0.000 0.330 127 Y C 0.654 176.612 175.900 0.097 0.000 1.178 127 Y CA -0.122 58.047 58.100 0.115 0.000 1.331 127 Y CB 0.753 39.262 38.460 0.080 0.000 1.253 127 Y HN 0.516 nan 8.280 nan 0.000 0.529 128 D N 4.246 124.793 120.400 0.245 0.000 2.329 128 D HA 0.254 4.983 4.640 0.149 0.000 0.232 128 D C -1.997 174.384 176.300 0.135 0.000 1.088 128 D CA -2.511 51.582 54.000 0.156 0.000 0.835 128 D CB 1.735 42.611 40.800 0.127 0.000 1.078 128 D HN 0.229 nan 8.370 nan 0.000 0.495 129 P HA 0.023 nan 4.420 nan 0.000 0.225 129 P C -0.253 177.067 177.300 0.033 0.000 1.148 129 P CA 0.826 63.958 63.100 0.052 0.000 0.779 129 P CB 0.398 32.115 31.700 0.028 0.000 0.780 130 D N -0.842 119.578 120.400 0.034 0.000 2.788 130 D HA 0.029 4.758 4.640 0.149 0.000 0.289 130 D C -0.240 176.068 176.300 0.014 0.000 1.340 130 D CA -0.208 53.800 54.000 0.013 0.000 0.831 130 D CB 0.107 40.908 40.800 0.003 0.000 1.103 130 D HN 0.118 nan 8.370 nan 0.000 0.476 131 D N 2.686 123.112 120.400 0.043 0.000 2.502 131 D HA -0.042 4.687 4.640 0.149 0.000 0.249 131 D C -1.000 175.295 176.300 -0.008 0.000 1.188 131 D CA -1.036 52.998 54.000 0.056 0.000 0.890 131 D CB 1.714 42.602 40.800 0.147 0.000 1.140 131 D HN 0.036 nan 8.370 nan 0.000 0.505 132 P HA -0.158 nan 4.420 nan 0.000 0.218 132 P C 0.403 177.584 177.300 -0.198 0.000 1.146 132 P CA 1.387 64.380 63.100 -0.177 0.000 0.813 132 P CB 0.026 31.556 31.700 -0.283 0.000 0.778 133 H N -0.641 118.454 119.070 0.042 0.000 2.529 133 H HA 0.106 4.751 4.556 0.148 0.000 0.277 133 H C 2.110 177.368 175.328 -0.117 0.000 1.004 133 H CA -0.111 55.962 56.048 0.041 0.000 1.167 133 H CB 0.064 29.923 29.762 0.162 0.000 1.445 133 H HN 0.230 nan 8.280 nan 0.000 0.554 134 K N 0.791 121.129 120.400 -0.103 0.000 2.211 134 K HA -0.129 4.280 4.320 0.149 0.000 0.204 134 K C 1.746 177.947 176.600 -0.665 0.000 1.047 134 K CA 1.725 57.740 56.287 -0.454 0.000 0.935 134 K CB -0.106 32.289 32.500 -0.175 0.000 0.728 134 K HN 0.240 nan 8.250 nan 0.000 0.452 135 S N 0.741 116.242 115.700 -0.333 0.000 2.607 135 S HA 0.055 4.615 4.470 0.149 0.000 0.224 135 S C 1.719 176.182 174.600 -0.228 0.000 0.969 135 S CA 0.048 58.101 58.200 -0.244 0.000 0.927 135 S CB -0.302 62.825 63.200 -0.122 0.000 0.772 135 S HN 0.339 nan 8.310 nan 0.000 0.533 136 L N 0.398 121.457 121.223 -0.273 0.000 2.554 136 L HA 0.276 4.705 4.340 0.149 0.000 0.226 136 L C 0.235 177.099 176.870 -0.010 0.000 1.137 136 L CA -0.004 54.794 54.840 -0.071 0.000 0.863 136 L CB -0.343 41.773 42.059 0.096 0.000 0.985 136 L HN 0.607 nan 8.230 nan 0.000 0.451 137 Y N -5.341 114.928 120.300 -0.052 0.000 2.670 137 Y HA 0.398 5.037 4.550 0.149 0.000 0.334 137 Y C -0.139 175.669 175.900 -0.153 0.000 1.185 137 Y CA -1.261 56.768 58.100 -0.119 0.000 1.053 137 Y CB 0.578 38.954 38.460 -0.139 0.000 1.298 137 Y HN -0.233 nan 8.280 nan 0.000 0.459 138 D N 0.310 120.693 120.400 -0.029 0.000 2.422 138 D HA 0.185 4.914 4.640 0.149 0.000 0.218 138 D C -0.456 175.778 176.300 -0.110 0.000 1.047 138 D CA 0.805 54.733 54.000 -0.120 0.000 0.885 138 D CB 1.636 42.308 40.800 -0.214 0.000 1.035 138 D HN 0.252 nan 8.370 nan 0.000 0.502 139 V N 1.446 121.249 119.914 -0.186 0.000 2.577 139 V HA 0.393 4.603 4.120 0.149 0.000 0.303 139 V C -1.165 174.830 176.094 -0.165 0.000 1.042 139 V CA -0.760 61.424 62.300 -0.194 0.000 0.872 139 V CB 2.490 34.117 31.823 -0.326 0.000 0.998 139 V HN -0.099 nan 8.190 nan 0.000 0.423 140 D N 3.148 123.499 120.400 -0.082 0.000 2.351 140 D HA 0.450 5.180 4.640 0.149 0.000 0.235 140 D C -1.006 175.303 176.300 0.015 0.000 1.331 140 D CA -0.214 53.735 54.000 -0.085 0.000 0.959 140 D CB 1.184 41.942 40.800 -0.070 0.000 1.432 140 D HN 0.716 nan 8.370 nan 0.000 0.544 141 D N 0.516 120.936 120.400 0.033 0.000 3.158 141 D HA 0.279 5.009 4.640 0.149 0.000 0.314 141 D C 0.568 176.938 176.300 0.116 0.000 1.308 141 D CA -0.391 53.646 54.000 0.063 0.000 1.001 141 D CB 0.108 40.908 40.800 0.001 0.000 1.389 141 D HN -0.118 nan 8.370 nan 0.000 0.595 142 D N -0.486 119.974 120.400 0.100 0.000 2.149 142 D HA -0.109 4.620 4.640 0.149 0.000 0.198 142 D C 1.769 178.117 176.300 0.080 0.000 0.990 142 D CA 2.347 56.406 54.000 0.099 0.000 0.839 142 D CB -0.378 40.470 40.800 0.080 0.000 0.948 142 D HN 0.392 nan 8.370 nan 0.000 0.460 143 S N -0.803 114.942 115.700 0.074 0.000 2.607 143 S HA -0.048 4.512 4.470 0.149 0.000 0.224 143 S C 1.653 176.335 174.600 0.136 0.000 0.969 143 S CA 1.012 59.261 58.200 0.082 0.000 0.927 143 S CB -0.395 62.848 63.200 0.071 0.000 0.772 143 S HN 0.313 nan 8.310 nan 0.000 0.533 144 T N -1.077 113.549 114.554 0.119 0.000 3.069 144 T HA 0.332 4.771 4.350 0.149 0.000 0.252 144 T C 0.287 175.098 174.700 0.185 0.000 1.053 144 T CA -0.306 61.901 62.100 0.179 0.000 0.964 144 T CB -0.252 68.520 68.868 -0.160 0.000 1.005 144 T HN 0.131 nan 8.240 nan 0.000 0.532 145 V N 2.768 122.737 119.914 0.091 0.000 2.470 145 V HA 0.400 4.610 4.120 0.149 0.000 0.276 145 V C 0.047 176.141 176.094 0.000 0.000 1.040 145 V CA -0.455 61.861 62.300 0.026 0.000 1.008 145 V CB 0.406 32.241 31.823 0.020 0.000 0.990 145 V HN 0.477 nan 8.190 nan 0.000 0.477 146 I N 5.013 125.547 120.570 -0.059 0.000 2.410 146 I HA 0.382 4.641 4.170 0.149 0.000 0.286 146 I C 0.331 176.350 176.117 -0.163 0.000 1.009 146 I CA -0.319 60.918 61.300 -0.104 0.000 1.111 146 I CB 2.088 40.011 38.000 -0.128 0.000 1.262 146 I HN 0.686 nan 8.210 nan 0.000 0.443 147 T N 5.077 119.534 114.554 -0.162 0.000 2.929 147 T HA 0.777 5.216 4.350 0.149 0.000 0.284 147 T C -0.537 174.022 174.700 -0.235 0.000 1.014 147 T CA -0.703 61.265 62.100 -0.219 0.000 1.051 147 T CB 1.600 70.341 68.868 -0.212 0.000 1.028 147 T HN 0.367 nan 8.240 nan 0.000 0.485 148 L N 1.642 122.686 121.223 -0.298 0.000 2.365 148 L HA 0.829 5.258 4.340 0.149 0.000 0.273 148 L C -0.223 176.481 176.870 -0.278 0.000 1.000 148 L CA -1.224 53.392 54.840 -0.374 0.000 0.819 148 L CB 1.940 43.673 42.059 -0.543 0.000 1.284 148 L HN 1.051 nan 8.230 nan 0.000 0.418 149 A N 1.462 124.162 122.820 -0.199 0.000 2.547 149 A HA 0.602 5.011 4.320 0.149 0.000 0.297 149 A C -1.653 176.030 177.584 0.164 0.000 1.056 149 A CA -0.794 51.259 52.037 0.027 0.000 0.688 149 A CB 1.521 20.547 19.000 0.044 0.000 1.282 149 A HN 0.712 nan 8.150 nan 0.000 0.400 150 D N 1.020 121.591 120.400 0.284 0.000 2.304 150 D HA 0.357 5.086 4.640 0.149 0.000 0.247 150 D C -0.387 176.078 176.300 0.276 0.000 1.089 150 D CA -0.228 53.906 54.000 0.223 0.000 0.910 150 D CB 1.105 42.022 40.800 0.196 0.000 1.199 150 D HN 0.596 nan 8.370 nan 0.000 0.426 151 W N 2.045 123.180 121.300 -0.276 0.000 2.998 151 W HA 0.393 5.141 4.660 0.147 0.000 0.335 151 W C -1.993 174.246 176.519 -0.468 0.000 1.110 151 W CA -0.872 56.370 57.345 -0.171 0.000 1.230 151 W CB 1.726 31.194 29.460 0.014 0.000 1.405 151 W HN 0.322 nan 8.180 nan 0.000 0.493 152 Y N 2.767 122.646 120.300 -0.702 0.000 2.446 152 Y HA 0.246 4.885 4.550 0.149 0.000 0.345 152 Y C 1.161 176.737 175.900 -0.542 0.000 0.984 152 Y CA -0.701 57.078 58.100 -0.533 0.000 1.058 152 Y CB 1.750 39.990 38.460 -0.366 0.000 1.220 152 Y HN 0.456 nan 8.280 nan 0.000 0.455 153 H N 1.202 120.119 119.070 -0.255 0.000 2.470 153 H HA 0.152 4.797 4.556 0.148 0.000 0.289 153 H C -0.351 174.930 175.328 -0.078 0.000 1.033 153 H CA 0.294 56.195 56.048 -0.246 0.000 1.331 153 H CB 0.406 29.770 29.762 -0.664 0.000 1.414 153 H HN 0.295 nan 8.280 nan 0.000 0.545 154 L N 0.988 122.220 121.223 0.014 0.000 2.309 154 L HA 0.447 4.877 4.340 0.149 0.000 0.282 154 L C 0.352 177.174 176.870 -0.079 0.000 1.036 154 L CA -1.087 53.747 54.840 -0.010 0.000 0.806 154 L CB 1.506 43.549 42.059 -0.028 0.000 1.220 154 L HN 0.079 nan 8.230 nan 0.000 0.429 155 A N 2.063 124.842 122.820 -0.068 0.000 2.448 155 A HA 0.413 4.822 4.320 0.149 0.000 0.239 155 A C 1.380 178.891 177.584 -0.122 0.000 1.080 155 A CA 0.508 52.488 52.037 -0.095 0.000 0.779 155 A CB 0.306 19.280 19.000 -0.042 0.000 1.026 155 A HN 0.988 nan 8.150 nan 0.000 0.499 156 A N 0.884 123.634 122.820 -0.117 0.000 1.903 156 A HA -0.207 4.203 4.320 0.149 0.000 0.219 156 A C 1.923 179.468 177.584 -0.065 0.000 1.191 156 A CA 2.289 54.275 52.037 -0.084 0.000 0.638 156 A CB -0.487 18.508 19.000 -0.010 0.000 0.823 156 A HN 0.823 nan 8.150 nan 0.000 0.451 157 K N -0.700 119.674 120.400 -0.044 0.000 2.487 157 K HA 0.167 4.576 4.320 0.149 0.000 0.192 157 K C 0.726 177.302 176.600 -0.040 0.000 1.027 157 K CA 0.329 56.596 56.287 -0.034 0.000 1.054 157 K CB 0.253 32.735 32.500 -0.030 0.000 0.824 157 K HN 0.300 nan 8.250 nan 0.000 0.510 158 V N 0.868 120.751 119.914 -0.053 0.000 3.577 158 V HA 0.160 4.369 4.120 0.149 0.000 0.294 158 V C 0.514 176.572 176.094 -0.059 0.000 1.317 158 V CA 0.243 62.518 62.300 -0.041 0.000 1.169 158 V CB -0.709 31.100 31.823 -0.024 0.000 1.011 158 V HN 0.517 nan 8.190 nan 0.000 0.426 159 G N 0.470 109.218 108.800 -0.086 0.000 2.716 159 G HA2 0.188 4.237 3.960 0.149 0.000 0.686 159 G HA3 0.188 4.237 3.960 0.149 0.000 0.686 159 G C -0.187 174.629 174.900 -0.141 0.000 1.337 159 G CA -0.469 44.570 45.100 -0.101 0.000 0.829 159 G HN 0.918 nan 8.290 nan 0.000 0.599 160 A N 2.335 125.052 122.820 -0.171 0.000 2.257 160 A HA 0.876 5.285 4.320 0.149 0.000 0.289 160 A C -0.177 177.275 177.584 -0.220 0.000 1.095 160 A CA -0.315 51.627 52.037 -0.158 0.000 0.836 160 A CB 0.291 19.209 19.000 -0.137 0.000 1.111 160 A HN 0.606 nan 8.150 nan 0.000 0.497 161 P HA -0.060 nan 4.420 nan 0.000 0.215 161 P C -0.061 177.094 177.300 -0.240 0.000 1.157 161 P CA 1.111 64.141 63.100 -0.115 0.000 0.868 161 P CB 0.013 31.706 31.700 -0.011 0.000 0.788 162 V N 1.702 121.467 119.914 -0.250 0.000 2.284 162 V HA 0.288 4.497 4.120 0.149 0.000 0.274 162 V C -2.065 173.767 176.094 -0.438 0.000 1.023 162 V CA -1.566 60.494 62.300 -0.400 0.000 0.808 162 V CB 0.796 32.594 31.823 -0.042 0.000 1.035 162 V HN 0.079 nan 8.190 nan 0.000 0.445 163 P HA 0.462 nan 4.420 nan 0.000 0.281 163 P C -0.291 176.954 177.300 -0.092 0.000 1.281 163 P CA -0.259 62.615 63.100 -0.376 0.000 0.811 163 P CB 1.184 32.578 31.700 -0.510 0.000 1.154 164 T N -2.725 111.855 114.554 0.043 0.000 2.856 164 T HA 0.697 5.136 4.350 0.149 0.000 0.283 164 T C -0.227 174.475 174.700 0.003 0.000 1.008 164 T CA -0.826 61.308 62.100 0.058 0.000 0.997 164 T CB 0.805 69.646 68.868 -0.046 0.000 0.992 164 T HN 0.502 nan 8.240 nan 0.000 0.454 165 A N 2.584 125.274 122.820 -0.216 0.000 2.425 165 A HA 0.363 4.772 4.320 0.149 0.000 0.249 165 A C 1.069 178.405 177.584 -0.413 0.000 1.084 165 A CA -0.507 51.142 52.037 -0.647 0.000 0.781 165 A CB 0.008 18.678 19.000 -0.550 0.000 1.019 165 A HN 0.975 nan 8.150 nan 0.000 0.490 166 D N 0.551 120.647 120.400 -0.506 0.000 2.289 166 D HA 0.277 5.006 4.640 0.149 0.000 0.207 166 D C 0.532 176.676 176.300 -0.260 0.000 0.966 166 D CA 1.670 55.398 54.000 -0.453 0.000 0.868 166 D CB 0.348 40.589 40.800 -0.931 0.000 0.943 166 D HN 0.713 nan 8.370 nan 0.000 0.514 167 A N -0.143 122.577 122.820 -0.166 0.000 2.566 167 A HA 0.465 4.874 4.320 0.149 0.000 0.297 167 A C -0.680 176.918 177.584 0.024 0.000 1.059 167 A CA -0.618 51.407 52.037 -0.021 0.000 0.691 167 A CB 1.371 20.424 19.000 0.089 0.000 1.282 167 A HN -0.125 nan 8.150 nan 0.000 0.401 168 T N 2.578 117.152 114.554 0.033 0.000 2.806 168 T HA 0.549 4.989 4.350 0.149 0.000 0.290 168 T C -0.101 174.597 174.700 -0.002 0.000 0.966 168 T CA 0.034 62.156 62.100 0.036 0.000 1.060 168 T CB 0.118 69.000 68.868 0.024 0.000 0.927 168 T HN 0.428 nan 8.240 nan 0.000 0.485 169 L N 4.050 125.261 121.223 -0.021 0.000 2.309 169 L HA 0.602 5.032 4.340 0.149 0.000 0.282 169 L C -0.230 176.575 176.870 -0.107 0.000 1.036 169 L CA -0.849 53.962 54.840 -0.049 0.000 0.806 169 L CB 1.178 43.210 42.059 -0.045 0.000 1.220 169 L HN 0.484 nan 8.230 nan 0.000 0.429 170 I N 3.705 124.226 120.570 -0.081 0.000 2.382 170 I HA 0.266 4.525 4.170 0.149 0.000 0.286 170 I C -0.305 175.769 176.117 -0.073 0.000 1.002 170 I CA -0.590 60.659 61.300 -0.085 0.000 1.135 170 I CB 1.375 39.351 38.000 -0.040 0.000 1.288 170 I HN 0.674 nan 8.210 nan 0.000 0.448 171 N N 4.972 123.614 118.700 -0.098 0.000 2.727 171 N HA -0.197 4.632 4.740 0.149 0.000 0.249 171 N C 0.911 176.361 175.510 -0.100 0.000 1.048 171 N CA 1.376 54.370 53.050 -0.094 0.000 0.714 171 N CB -1.048 37.402 38.487 -0.060 0.000 0.959 171 N HN 1.159 nan 8.380 nan 0.000 0.544 172 G N -1.626 107.097 108.800 -0.127 0.000 2.153 172 G HA2 -0.289 3.760 3.960 0.149 0.000 0.252 172 G HA3 -0.289 3.760 3.960 0.149 0.000 0.252 172 G C -0.174 174.700 174.900 -0.043 0.000 0.994 172 G CA 0.605 45.630 45.100 -0.125 0.000 0.698 172 G HN 0.469 nan 8.290 nan 0.000 0.521 173 L N -0.907 120.292 121.223 -0.041 0.000 2.431 173 L HA 0.825 5.254 4.340 0.149 0.000 0.266 173 L C 0.463 177.330 176.870 -0.005 0.000 0.978 173 L CA -0.382 54.449 54.840 -0.015 0.000 0.822 173 L CB 2.306 44.366 42.059 0.001 0.000 1.310 173 L HN 0.486 nan 8.230 nan 0.000 0.409 174 G N 1.684 110.492 108.800 0.013 0.000 2.495 174 G HA2 0.563 4.612 3.960 0.149 0.000 0.294 174 G HA3 0.563 4.612 3.960 0.149 0.000 0.294 174 G C -1.965 172.968 174.900 0.054 0.000 1.397 174 G CA -0.840 44.279 45.100 0.031 0.000 0.790 174 G HN 0.416 nan 8.290 nan 0.000 0.486 175 R N -0.221 120.312 120.500 0.054 0.000 2.664 175 R HA 0.705 5.134 4.340 0.149 0.000 0.286 175 R C 0.250 176.583 176.300 0.055 0.000 0.967 175 R CA -0.554 55.584 56.100 0.063 0.000 0.933 175 R CB 2.013 32.344 30.300 0.051 0.000 1.146 175 R HN 0.745 nan 8.270 nan 0.000 0.468 176 S N -0.258 115.490 115.700 0.080 0.000 2.745 176 S HA 0.126 4.685 4.470 0.149 0.000 0.292 176 S C 1.203 175.820 174.600 0.028 0.000 1.133 176 S CA -0.316 57.911 58.200 0.046 0.000 0.998 176 S CB 1.670 64.929 63.200 0.098 0.000 1.087 176 S HN 0.670 nan 8.310 nan 0.000 0.551 177 S N 0.176 115.873 115.700 -0.004 0.000 2.419 177 S HA -0.022 4.538 4.470 0.149 0.000 0.233 177 S C 1.343 175.953 174.600 0.015 0.000 1.016 177 S CA 0.664 58.859 58.200 -0.009 0.000 0.974 177 S CB -0.852 62.328 63.200 -0.033 0.000 0.786 177 S HN 1.261 nan 8.310 nan 0.000 0.492 178 A N 0.882 123.725 122.820 0.039 0.000 2.545 178 A HA 0.470 4.879 4.320 0.149 0.000 0.277 178 A C 0.929 178.561 177.584 0.079 0.000 1.301 178 A CA 0.215 52.285 52.037 0.054 0.000 0.935 178 A CB -0.160 18.873 19.000 0.056 0.000 1.093 178 A HN 0.655 nan 8.150 nan 0.000 0.519 179 T N -2.701 111.903 114.554 0.083 0.000 3.866 179 T HA 0.352 4.792 4.350 0.149 0.000 0.241 179 T C 0.481 175.224 174.700 0.071 0.000 1.017 179 T CA -0.198 61.956 62.100 0.090 0.000 1.300 179 T CB -0.779 68.166 68.868 0.129 0.000 0.968 179 T HN 0.124 nan 8.240 nan 0.000 0.595 180 L N 0.626 121.882 121.223 0.055 0.000 2.622 180 L HA 0.204 4.633 4.340 0.149 0.000 0.233 180 L C 1.266 178.171 176.870 0.057 0.000 1.156 180 L CA 0.378 55.247 54.840 0.049 0.000 0.866 180 L CB -0.318 41.763 42.059 0.037 0.000 0.980 180 L HN 0.444 nan 8.230 nan 0.000 0.448 181 N N 0.036 118.770 118.700 0.057 0.000 2.238 181 N HA 0.197 5.026 4.740 0.149 0.000 0.235 181 N C 0.370 175.913 175.510 0.055 0.000 1.209 181 N CA 0.006 53.088 53.050 0.055 0.000 0.879 181 N CB 0.866 39.380 38.487 0.045 0.000 1.136 181 N HN 0.083 nan 8.380 nan 0.000 0.517 182 A N 0.738 123.596 122.820 0.062 0.000 2.462 182 A HA 0.140 4.550 4.320 0.149 0.000 0.243 182 A C -0.037 177.581 177.584 0.058 0.000 1.076 182 A CA -0.105 51.968 52.037 0.060 0.000 0.773 182 A CB 0.243 19.286 19.000 0.071 0.000 1.010 182 A HN 0.061 nan 8.150 nan 0.000 0.493 183 D N 0.906 121.334 120.400 0.047 0.000 2.533 183 D HA 0.255 4.985 4.640 0.149 0.000 0.236 183 D C 0.054 176.385 176.300 0.051 0.000 1.137 183 D CA 0.879 54.905 54.000 0.043 0.000 0.867 183 D CB 0.233 41.052 40.800 0.031 0.000 1.170 183 D HN 0.388 nan 8.370 nan 0.000 0.474 184 L N 1.351 122.610 121.223 0.061 0.000 2.379 184 L HA 0.493 4.922 4.340 0.149 0.000 0.269 184 L C 0.739 177.635 176.870 0.043 0.000 1.084 184 L CA -1.096 53.788 54.840 0.074 0.000 0.802 184 L CB 1.072 43.209 42.059 0.130 0.000 1.175 184 L HN 0.358 nan 8.230 nan 0.000 0.448 185 A N 2.246 125.087 122.820 0.036 0.000 2.440 185 A HA 0.487 4.897 4.320 0.149 0.000 0.251 185 A C -0.373 177.213 177.584 0.004 0.000 1.089 185 A CA -0.250 51.794 52.037 0.011 0.000 0.779 185 A CB 0.271 19.270 19.000 -0.003 0.000 1.022 185 A HN 0.404 nan 8.150 nan 0.000 0.492 186 V N 3.664 123.572 119.914 -0.010 0.000 2.417 186 V HA 0.376 4.585 4.120 0.149 0.000 0.291 186 V C -0.519 175.554 176.094 -0.036 0.000 1.024 186 V CA -0.203 62.082 62.300 -0.026 0.000 0.861 186 V CB 1.223 33.032 31.823 -0.024 0.000 0.985 186 V HN 0.690 nan 8.190 nan 0.000 0.436 187 I N 4.330 124.862 120.570 -0.063 0.000 2.355 187 I HA 0.406 4.665 4.170 0.149 0.000 0.288 187 I C 0.593 176.654 176.117 -0.093 0.000 0.999 187 I CA 0.084 61.337 61.300 -0.078 0.000 1.163 187 I CB 2.091 39.991 38.000 -0.167 0.000 1.316 187 I HN 0.771 nan 8.210 nan 0.000 0.454 188 T N 4.598 119.109 114.554 -0.071 0.000 2.837 188 T HA 0.773 5.212 4.350 0.149 0.000 0.285 188 T C -0.176 174.397 174.700 -0.211 0.000 0.984 188 T CA -0.688 61.353 62.100 -0.099 0.000 1.049 188 T CB 1.262 70.107 68.868 -0.040 0.000 0.947 188 T HN 0.390 nan 8.240 nan 0.000 0.472 189 V N 0.028 119.753 119.914 -0.314 0.000 2.914 189 V HA 0.802 5.011 4.120 0.149 0.000 0.314 189 V C -0.168 175.796 176.094 -0.216 0.000 1.084 189 V CA -0.928 61.080 62.300 -0.487 0.000 0.963 189 V CB 1.733 33.054 31.823 -0.837 0.000 1.025 189 V HN 0.975 nan 8.190 nan 0.000 0.432 190 T N 2.681 117.259 114.554 0.040 0.000 2.837 190 T HA 0.371 4.810 4.350 0.149 0.000 0.285 190 T C -0.075 174.688 174.700 0.106 0.000 0.984 190 T CA -0.397 61.755 62.100 0.087 0.000 1.049 190 T CB 1.139 70.082 68.868 0.124 0.000 0.947 190 T HN 0.918 nan 8.240 nan 0.000 0.472 191 K N 1.366 121.875 120.400 0.181 0.000 2.484 191 K HA 0.289 4.698 4.320 0.149 0.000 0.280 191 K C 1.334 178.041 176.600 0.179 0.000 1.013 191 K CA 1.118 57.575 56.287 0.284 0.000 1.029 191 K CB -0.202 32.508 32.500 0.349 0.000 0.902 191 K HN 0.889 nan 8.250 nan 0.000 0.481 192 G N 3.125 112.030 108.800 0.176 0.000 2.258 192 G HA2 -0.235 3.814 3.960 0.149 0.000 0.233 192 G HA3 -0.235 3.814 3.960 0.149 0.000 0.233 192 G C -0.199 174.742 174.900 0.068 0.000 1.006 192 G CA -0.089 45.076 45.100 0.108 0.000 0.620 192 G HN 0.569 nan 8.290 nan 0.000 0.511 193 K N 0.669 121.112 120.400 0.072 0.000 2.118 193 K HA 0.605 5.014 4.320 0.149 0.000 0.264 193 K C 0.231 176.772 176.600 -0.099 0.000 1.000 193 K CA -0.514 55.727 56.287 -0.077 0.000 0.929 193 K CB 0.977 33.353 32.500 -0.206 0.000 1.021 193 K HN 0.262 nan 8.250 nan 0.000 0.463 194 R N 1.654 121.990 120.500 -0.272 0.000 2.514 194 R HA 0.351 4.780 4.340 0.149 0.000 0.301 194 R C -1.110 174.923 176.300 -0.445 0.000 0.962 194 R CA -0.662 55.346 56.100 -0.154 0.000 0.882 194 R CB 0.906 31.191 30.300 -0.025 0.000 1.143 194 R HN 0.468 nan 8.270 nan 0.000 0.452 195 Y N 0.781 120.976 120.300 -0.175 0.000 2.361 195 Y HA 0.328 4.967 4.550 0.148 0.000 0.337 195 Y C 0.160 175.691 175.900 -0.616 0.000 0.965 195 Y CA -0.875 56.914 58.100 -0.517 0.000 1.091 195 Y CB 1.812 39.682 38.460 -0.983 0.000 1.182 195 Y HN 0.282 nan 8.280 nan 0.000 0.450 196 R N 4.724 124.837 120.500 -0.645 0.000 2.308 196 R HA 0.318 4.747 4.340 0.149 0.000 0.325 196 R C -1.506 174.395 176.300 -0.665 0.000 1.161 196 R CA -0.218 55.428 56.100 -0.756 0.000 1.022 196 R CB -0.156 29.366 30.300 -1.298 0.000 1.091 196 R HN 0.615 nan 8.270 nan 0.000 0.497 197 F N 3.363 122.973 119.950 -0.567 0.000 2.410 197 F HA 0.330 4.946 4.527 0.148 0.000 0.348 197 F C 0.846 176.260 175.800 -0.644 0.000 1.106 197 F CA -0.513 57.087 58.000 -0.666 0.000 1.163 197 F CB 1.143 39.535 39.000 -1.014 0.000 1.129 197 F HN 0.230 nan 8.300 nan 0.000 0.516 198 R N 3.882 124.271 120.500 -0.186 0.000 2.272 198 R HA 0.367 4.796 4.340 0.149 0.000 0.323 198 R C -1.280 174.925 176.300 -0.160 0.000 1.002 198 R CA -0.865 55.129 56.100 -0.177 0.000 0.900 198 R CB 1.148 31.363 30.300 -0.143 0.000 1.151 198 R HN 0.462 nan 8.270 nan 0.000 0.507 199 L N 4.440 125.565 121.223 -0.163 0.000 2.260 199 L HA 0.329 4.758 4.340 0.149 0.000 0.289 199 L C -0.839 175.890 176.870 -0.236 0.000 1.057 199 L CA -0.309 54.409 54.840 -0.203 0.000 0.811 199 L CB 1.345 43.276 42.059 -0.214 0.000 1.184 199 L HN 0.276 nan 8.230 nan 0.000 0.429 200 V N 3.344 123.082 119.914 -0.294 0.000 2.495 200 V HA 0.466 4.675 4.120 0.149 0.000 0.298 200 V C 0.137 175.940 176.094 -0.486 0.000 1.031 200 V CA -0.668 61.386 62.300 -0.410 0.000 0.871 200 V CB 1.437 33.010 31.823 -0.417 0.000 0.988 200 V HN 0.769 nan 8.190 nan 0.000 0.432 201 S N 4.258 119.605 115.700 -0.589 0.000 2.404 201 S HA 0.462 5.021 4.470 0.149 0.000 0.309 201 S C 0.588 174.601 174.600 -0.978 0.000 1.076 201 S CA -0.624 57.247 58.200 -0.548 0.000 1.095 201 S CB 0.085 63.090 63.200 -0.325 0.000 0.972 201 S HN 0.638 nan 8.310 nan 0.000 0.484 202 L N 3.764 124.512 121.223 -0.792 0.000 2.627 202 L HA 0.218 4.647 4.340 0.149 0.000 0.232 202 L C 1.336 178.063 176.870 -0.239 0.000 1.150 202 L CA -0.242 54.090 54.840 -0.848 0.000 0.917 202 L CB -0.399 41.421 42.059 -0.397 0.000 1.104 202 L HN 0.543 nan 8.230 nan 0.000 0.445 203 S N -1.023 114.593 115.700 -0.140 0.000 2.568 203 S HA -0.009 4.550 4.470 0.149 0.000 0.282 203 S C 1.135 175.846 174.600 0.185 0.000 1.338 203 S CA -0.547 57.718 58.200 0.108 0.000 1.045 203 S CB 1.040 64.329 63.200 0.149 0.000 0.873 203 S HN 0.345 nan 8.310 nan 0.000 0.516 204 c N 3.098 121.762 118.600 0.107 0.000 2.634 204 c HA 0.272 4.932 4.570 0.149 0.000 0.268 204 c C 1.654 175.642 174.090 -0.170 0.000 1.322 204 c CA 0.017 56.239 56.329 -0.179 0.000 1.737 204 c CB -0.826 41.361 42.510 -0.539 0.000 1.976 204 c HN 0.994 nan 8.230 nan 0.000 0.547 205 D N -1.039 119.389 120.400 0.046 0.000 2.630 205 D HA 0.094 4.823 4.640 0.149 0.000 0.137 205 D C -2.368 173.934 176.300 0.002 0.000 1.483 205 D CA 0.337 54.376 54.000 0.065 0.000 1.490 205 D CB -0.647 40.309 40.800 0.260 0.000 1.894 205 D HN 0.088 nan 8.370 nan 0.000 0.269 206 P HA 0.187 nan 4.420 nan 0.000 0.271 206 P C -0.651 176.348 177.300 -0.501 0.000 1.218 206 P CA -0.052 62.871 63.100 -0.296 0.000 0.780 206 P CB 0.468 31.911 31.700 -0.428 0.000 0.901 207 N N 0.787 119.200 118.700 -0.479 0.000 2.492 207 N HA 0.301 5.130 4.740 0.149 0.000 0.289 207 N C -1.414 173.679 175.510 -0.696 0.000 1.133 207 N CA -0.514 52.202 53.050 -0.556 0.000 0.961 207 N CB 0.404 38.499 38.487 -0.653 0.000 1.186 207 N HN 0.311 nan 8.380 nan 0.000 0.493 208 Y N -0.782 119.398 120.300 -0.200 0.000 2.376 208 Y HA 0.366 5.005 4.550 0.148 0.000 0.340 208 Y C -0.185 175.671 175.900 -0.073 0.000 0.965 208 Y CA -1.056 56.988 58.100 -0.093 0.000 1.078 208 Y CB 2.200 40.649 38.460 -0.019 0.000 1.193 208 Y HN 0.442 nan 8.280 nan 0.000 0.452 209 T N 4.914 119.535 114.554 0.112 0.000 2.727 209 T HA 0.234 4.673 4.350 0.149 0.000 0.298 209 T C -1.005 173.792 174.700 0.161 0.000 0.942 209 T CA -0.209 61.943 62.100 0.087 0.000 0.997 209 T CB -0.368 68.520 68.868 0.034 0.000 0.917 209 T HN 0.395 nan 8.240 nan 0.000 0.487 210 F N 3.932 123.871 119.950 -0.018 0.000 2.436 210 F HA 0.625 5.241 4.527 0.149 0.000 0.340 210 F C 0.208 175.938 175.800 -0.116 0.000 1.113 210 F CA -0.338 57.630 58.000 -0.053 0.000 1.022 210 F CB 1.043 40.001 39.000 -0.070 0.000 1.128 210 F HN 0.591 nan 8.300 nan 0.000 0.466 211 S N 5.681 120.913 115.700 -0.780 0.000 2.588 211 S HA 0.730 5.289 4.470 0.149 0.000 0.269 211 S C -1.389 172.780 174.600 -0.720 0.000 1.157 211 S CA -0.953 56.887 58.200 -0.601 0.000 0.824 211 S CB 1.477 64.504 63.200 -0.288 0.000 1.126 211 S HN 0.578 nan 8.310 nan 0.000 0.464 212 I N 1.509 121.814 120.570 -0.443 0.000 2.436 212 I HA 0.350 4.609 4.170 0.149 0.000 0.289 212 I C -1.004 175.065 176.117 -0.081 0.000 1.010 212 I CA -0.754 60.380 61.300 -0.277 0.000 1.098 212 I CB 1.737 39.586 38.000 -0.252 0.000 1.266 212 I HN 0.589 nan 8.210 nan 0.000 0.434 213 D N 4.893 125.302 120.400 0.015 0.000 2.487 213 D HA 0.189 4.919 4.640 0.149 0.000 0.243 213 D C 1.211 177.633 176.300 0.205 0.000 1.154 213 D CA 1.394 55.464 54.000 0.116 0.000 0.876 213 D CB 0.927 41.849 40.800 0.204 0.000 1.161 213 D HN 0.920 nan 8.370 nan 0.000 0.478 214 G N 2.085 110.931 108.800 0.077 0.000 2.184 214 G HA2 -0.278 3.771 3.960 0.149 0.000 0.264 214 G HA3 -0.278 3.771 3.960 0.149 0.000 0.264 214 G C 0.107 174.828 174.900 -0.299 0.000 0.975 214 G CA 0.468 45.528 45.100 -0.066 0.000 0.642 214 G HN 0.665 nan 8.290 nan 0.000 0.536 215 H N -0.078 118.915 119.070 -0.128 0.000 2.572 215 H HA 0.740 5.385 4.556 0.149 0.000 0.359 215 H C -0.039 175.236 175.328 -0.088 0.000 1.134 215 H CA 0.002 55.989 56.048 -0.103 0.000 1.187 215 H CB 1.884 31.588 29.762 -0.097 0.000 1.597 215 H HN 0.162 nan 8.280 nan 0.000 0.524 216 S N 1.681 117.410 115.700 0.048 0.000 2.687 216 S HA 0.566 5.126 4.470 0.149 0.000 0.283 216 S C -0.677 173.941 174.600 0.030 0.000 1.170 216 S CA -0.834 57.366 58.200 -0.000 0.000 1.008 216 S CB 0.538 63.729 63.200 -0.015 0.000 1.026 216 S HN 0.355 nan 8.310 nan 0.000 0.541 217 L N 1.902 123.099 121.223 -0.043 0.000 2.376 217 L HA 0.445 4.874 4.340 0.149 0.000 0.275 217 L C -0.526 176.374 176.870 0.050 0.000 0.987 217 L CA -0.672 54.145 54.840 -0.038 0.000 0.828 217 L CB 1.692 43.484 42.059 -0.444 0.000 1.249 217 L HN 0.468 nan 8.230 nan 0.000 0.409 218 T N 2.493 117.149 114.554 0.170 0.000 2.762 218 T HA 0.316 4.755 4.350 0.149 0.000 0.303 218 T C 0.231 175.023 174.700 0.153 0.000 0.977 218 T CA -0.380 61.790 62.100 0.117 0.000 0.961 218 T CB 1.073 69.998 68.868 0.095 0.000 0.944 218 T HN 0.206 nan 8.240 nan 0.000 0.481 219 V N 5.921 125.907 119.914 0.119 0.000 2.455 219 V HA 0.235 4.444 4.120 0.149 0.000 0.273 219 V C 1.220 177.363 176.094 0.082 0.000 1.045 219 V CA -0.035 62.343 62.300 0.130 0.000 0.976 219 V CB 0.217 32.082 31.823 0.071 0.000 0.993 219 V HN 0.931 nan 8.190 nan 0.000 0.475 220 I N 0.863 121.451 120.570 0.030 0.000 4.439 220 I HA 0.580 4.839 4.170 0.149 0.000 0.331 220 I C 0.436 176.560 176.117 0.012 0.000 1.345 220 I CA 0.150 61.359 61.300 -0.153 0.000 1.193 220 I CB 0.625 38.327 38.000 -0.497 0.000 1.221 220 I HN 0.562 nan 8.210 nan 0.000 0.429 221 E N 1.656 121.913 120.200 0.095 0.000 2.354 221 E HA 0.736 5.175 4.350 0.149 0.000 0.283 221 E C -1.665 174.996 176.600 0.101 0.000 0.938 221 E CA -0.776 55.680 56.400 0.094 0.000 0.777 221 E CB 2.536 32.264 29.700 0.046 0.000 1.222 221 E HN 0.315 nan 8.360 nan 0.000 0.423 222 A N 3.495 126.332 122.820 0.027 0.000 2.343 222 A HA 0.507 4.916 4.320 0.149 0.000 0.308 222 A C -0.707 176.745 177.584 -0.220 0.000 1.092 222 A CA -0.525 51.435 52.037 -0.129 0.000 0.751 222 A CB 0.776 19.782 19.000 0.010 0.000 1.203 222 A HN 0.756 nan 8.150 nan 0.000 0.452 223 D N 1.992 122.180 120.400 -0.353 0.000 2.704 223 D HA -0.175 4.555 4.640 0.149 0.000 0.232 223 D C 0.713 176.817 176.300 -0.326 0.000 1.183 223 D CA 1.917 55.723 54.000 -0.323 0.000 0.647 223 D CB -1.530 39.126 40.800 -0.239 0.000 1.013 223 D HN 1.085 nan 8.370 nan 0.000 0.415 224 S N -3.231 112.228 115.700 -0.402 0.000 3.382 224 S HA -0.216 4.343 4.470 0.149 0.000 0.293 224 S C 0.477 174.981 174.600 -0.160 0.000 1.262 224 S CA 1.261 59.205 58.200 -0.426 0.000 0.969 224 S CB -1.284 61.415 63.200 -0.835 0.000 1.136 224 S HN 0.509 nan 8.310 nan 0.000 0.635 225 T N 3.262 117.763 114.554 -0.087 0.000 2.792 225 T HA 0.397 4.836 4.350 0.149 0.000 0.280 225 T C -0.030 174.696 174.700 0.043 0.000 0.990 225 T CA -0.675 61.424 62.100 -0.001 0.000 0.960 225 T CB 0.808 69.697 68.868 0.034 0.000 0.939 225 T HN 0.193 nan 8.240 nan 0.000 0.439 226 N N 3.163 121.905 118.700 0.071 0.000 2.483 226 N HA 0.245 5.074 4.740 0.149 0.000 0.264 226 N C -0.384 175.232 175.510 0.176 0.000 1.197 226 N CA 0.068 53.210 53.050 0.154 0.000 0.927 226 N CB 0.445 38.996 38.487 0.107 0.000 1.065 226 N HN 0.513 nan 8.380 nan 0.000 0.461 227 L N 1.320 122.696 121.223 0.254 0.000 2.332 227 L HA 0.425 4.855 4.340 0.149 0.000 0.269 227 L C 0.842 177.864 176.870 0.254 0.000 1.016 227 L CA -0.973 53.986 54.840 0.198 0.000 0.809 227 L CB 1.215 43.365 42.059 0.153 0.000 1.280 227 L HN 0.241 nan 8.230 nan 0.000 0.447 228 K N 1.420 121.928 120.400 0.180 0.000 2.350 228 K HA 0.206 4.615 4.320 0.149 0.000 0.279 228 K C -2.304 174.392 176.600 0.160 0.000 1.027 228 K CA -1.503 54.894 56.287 0.184 0.000 0.969 228 K CB 0.371 32.950 32.500 0.132 0.000 0.954 228 K HN 0.225 nan 8.250 nan 0.000 0.474 229 P HA -0.071 nan 4.420 nan 0.000 0.265 229 P C -0.997 176.403 177.300 0.166 0.000 1.193 229 P CA 0.529 63.681 63.100 0.087 0.000 0.765 229 P CB 0.388 32.122 31.700 0.057 0.000 0.823 230 H N 1.094 120.179 119.070 0.026 0.000 3.181 230 H HA 0.256 4.901 4.556 0.149 0.000 0.331 230 H C -0.952 174.383 175.328 0.012 0.000 0.988 230 H CA -0.409 55.653 56.048 0.023 0.000 1.449 230 H CB 1.387 31.164 29.762 0.026 0.000 1.749 230 H HN 0.302 nan 8.280 nan 0.000 0.501 231 T N 3.848 118.254 114.554 -0.247 0.000 2.806 231 T HA 0.531 4.971 4.350 0.149 0.000 0.290 231 T C -0.140 174.414 174.700 -0.244 0.000 0.966 231 T CA -0.320 61.680 62.100 -0.167 0.000 1.060 231 T CB 0.303 69.127 68.868 -0.074 0.000 0.927 231 T HN 0.396 nan 8.240 nan 0.000 0.485 232 V N 2.412 122.240 119.914 -0.144 0.000 3.130 232 V HA 0.657 4.867 4.120 0.149 0.000 0.310 232 V C 0.118 176.150 176.094 -0.104 0.000 1.158 232 V CA -0.647 61.580 62.300 -0.123 0.000 1.029 232 V CB 2.210 33.980 31.823 -0.089 0.000 1.057 232 V HN 0.830 nan 8.190 nan 0.000 0.436 233 D N 0.570 120.917 120.400 -0.088 0.000 2.379 233 D HA 0.244 4.973 4.640 0.149 0.000 0.208 233 D C 0.580 176.818 176.300 -0.103 0.000 1.065 233 D CA 0.882 54.829 54.000 -0.089 0.000 0.848 233 D CB 0.439 41.198 40.800 -0.069 0.000 0.949 233 D HN 1.130 nan 8.370 nan 0.000 0.509 234 S N -0.449 115.195 115.700 -0.092 0.000 2.587 234 S HA 0.654 5.213 4.470 0.149 0.000 0.269 234 S C -1.339 173.221 174.600 -0.067 0.000 1.154 234 S CA -1.044 57.106 58.200 -0.083 0.000 0.824 234 S CB 1.484 64.647 63.200 -0.060 0.000 1.118 234 S HN 0.301 nan 8.310 nan 0.000 0.462 235 L N -1.279 119.923 121.223 -0.036 0.000 2.424 235 L HA 0.738 5.168 4.340 0.149 0.000 0.258 235 L C -0.761 176.108 176.870 -0.001 0.000 0.995 235 L CA -0.792 54.007 54.840 -0.068 0.000 0.821 235 L CB 1.813 43.731 42.059 -0.234 0.000 1.383 235 L HN 0.902 nan 8.230 nan 0.000 0.410 236 Q N 1.961 121.754 119.800 -0.013 0.000 2.340 236 Q HA 0.600 5.029 4.340 0.149 0.000 0.259 236 Q C -1.422 174.542 176.000 -0.059 0.000 0.964 236 Q CA -0.445 55.312 55.803 -0.076 0.000 0.900 236 Q CB 1.677 30.350 28.738 -0.109 0.000 1.228 236 Q HN 0.846 nan 8.270 nan 0.000 0.449 237 I N 4.552 125.062 120.570 -0.100 0.000 2.355 237 I HA 0.360 4.619 4.170 0.149 0.000 0.288 237 I C -1.273 174.720 176.117 -0.206 0.000 0.999 237 I CA -0.756 60.549 61.300 0.008 0.000 1.163 237 I CB 0.583 38.646 38.000 0.106 0.000 1.316 237 I HN 0.578 nan 8.210 nan 0.000 0.454 238 F N 5.706 125.680 119.950 0.041 0.000 2.371 238 F HA 0.507 5.123 4.527 0.148 0.000 0.329 238 F C 1.125 176.878 175.800 -0.079 0.000 1.107 238 F CA -0.468 57.526 58.000 -0.010 0.000 1.137 238 F CB 0.837 39.849 39.000 0.020 0.000 1.214 238 F HN 0.492 nan 8.300 nan 0.000 0.536 239 A N 2.181 125.061 122.820 0.101 0.000 2.583 239 A HA 0.308 4.717 4.320 0.149 0.000 0.249 239 A C 1.019 178.485 177.584 -0.198 0.000 1.035 239 A CA 0.627 52.645 52.037 -0.031 0.000 0.777 239 A CB -1.191 17.852 19.000 0.072 0.000 0.942 239 A HN 1.937 nan 8.150 nan 0.000 0.516 240 A N 1.691 124.252 122.820 -0.432 0.000 3.410 240 A HA -0.164 4.245 4.320 0.149 0.000 0.253 240 A C 0.499 177.775 177.584 -0.513 0.000 1.178 240 A CA 1.283 52.967 52.037 -0.589 0.000 1.334 240 A CB -2.316 16.149 19.000 -0.892 0.000 1.097 240 A HN 0.956 nan 8.150 nan 0.000 0.921 241 Q N -0.219 119.364 119.800 -0.362 0.000 2.293 241 Q HA 0.503 4.933 4.340 0.149 0.000 0.251 241 Q C -0.065 175.673 176.000 -0.436 0.000 0.930 241 Q CA -0.381 55.221 55.803 -0.336 0.000 0.893 241 Q CB 0.523 29.134 28.738 -0.211 0.000 1.215 241 Q HN 0.513 nan 8.270 nan 0.000 0.425 242 R N 1.551 121.767 120.500 -0.475 0.000 2.404 242 R HA 0.449 4.878 4.340 0.149 0.000 0.291 242 R C -1.241 174.713 176.300 -0.576 0.000 1.025 242 R CA -0.188 55.639 56.100 -0.456 0.000 0.991 242 R CB 0.532 30.607 30.300 -0.375 0.000 1.053 242 R HN 0.461 nan 8.270 nan 0.000 0.479 243 Y N -0.599 119.617 120.300 -0.140 0.000 2.442 243 Y HA 0.419 5.058 4.550 0.149 0.000 0.344 243 Y C -0.181 175.678 175.900 -0.069 0.000 0.976 243 Y CA -0.708 57.355 58.100 -0.063 0.000 1.040 243 Y CB 2.538 41.005 38.460 0.011 0.000 1.228 243 Y HN 0.509 nan 8.280 nan 0.000 0.451 244 S N 4.180 119.956 115.700 0.127 0.000 2.442 244 S HA 0.680 5.239 4.470 0.149 0.000 0.297 244 S C -1.125 173.537 174.600 0.104 0.000 1.131 244 S CA -0.627 57.572 58.200 -0.002 0.000 1.092 244 S CB -0.056 63.106 63.200 -0.063 0.000 0.998 244 S HN 0.459 nan 8.310 nan 0.000 0.478 245 F N 0.817 120.792 119.950 0.041 0.000 2.551 245 F HA 0.810 5.426 4.527 0.149 0.000 0.316 245 F C -0.851 174.991 175.800 0.069 0.000 1.089 245 F CA -1.342 56.690 58.000 0.053 0.000 0.915 245 F CB 0.564 39.606 39.000 0.070 0.000 1.186 245 F HN 0.174 nan 8.300 nan 0.000 0.456 246 V N 4.176 124.223 119.914 0.221 0.000 2.498 246 V HA 0.336 4.545 4.120 0.149 0.000 0.279 246 V C -0.310 176.005 176.094 0.368 0.000 1.048 246 V CA -0.531 61.872 62.300 0.171 0.000 0.967 246 V CB 1.288 33.200 31.823 0.148 0.000 0.988 246 V HN 0.833 nan 8.190 nan 0.000 0.473 247 L N 4.935 126.378 121.223 0.367 0.000 2.305 247 L HA 0.577 5.006 4.340 0.149 0.000 0.284 247 L C -0.085 176.983 176.870 0.331 0.000 1.013 247 L CA -0.326 54.781 54.840 0.445 0.000 0.819 247 L CB 1.419 43.871 42.059 0.655 0.000 1.227 247 L HN 0.631 nan 8.230 nan 0.000 0.417 248 N N 4.192 123.058 118.700 0.278 0.000 2.406 248 N HA 0.298 5.127 4.740 0.149 0.000 0.251 248 N C -0.266 175.424 175.510 0.300 0.000 1.069 248 N CA -0.139 53.051 53.050 0.232 0.000 0.947 248 N CB 1.597 40.177 38.487 0.155 0.000 1.111 248 N HN 0.671 nan 8.380 nan 0.000 0.497 249 A N 3.528 126.528 122.820 0.300 0.000 3.026 249 A HA 0.084 4.493 4.320 0.149 0.000 0.272 249 A C 0.304 178.116 177.584 0.380 0.000 1.782 249 A CA -0.376 51.841 52.037 0.299 0.000 1.451 249 A CB -0.547 18.493 19.000 0.066 0.000 1.081 249 A HN 0.739 nan 8.150 nan 0.000 0.611 250 D N -0.340 120.251 120.400 0.318 0.000 2.431 250 D HA 0.043 4.773 4.640 0.149 0.000 0.213 250 D C 0.280 176.628 176.300 0.080 0.000 1.130 250 D CA 0.016 54.123 54.000 0.178 0.000 0.834 250 D CB 0.100 40.957 40.800 0.095 0.000 0.985 250 D HN 0.328 nan 8.370 nan 0.000 0.504 251 Q N 0.785 120.611 119.800 0.044 0.000 2.237 251 Q HA 0.210 4.639 4.340 0.149 0.000 0.219 251 Q C -0.158 175.704 176.000 -0.231 0.000 0.999 251 Q CA -0.341 55.350 55.803 -0.186 0.000 0.959 251 Q CB 0.539 28.986 28.738 -0.485 0.000 1.173 251 Q HN 0.140 nan 8.270 nan 0.000 0.527 252 D N 0.463 120.764 120.400 -0.166 0.000 2.493 252 D HA -0.006 4.723 4.640 0.149 0.000 0.240 252 D C -0.218 175.880 176.300 -0.337 0.000 1.142 252 D CA 0.141 54.048 54.000 -0.156 0.000 0.872 252 D CB 0.376 41.132 40.800 -0.074 0.000 1.173 252 D HN 0.101 nan 8.370 nan 0.000 0.467 253 V N 3.838 123.609 119.914 -0.239 0.000 2.555 253 V HA -0.056 4.153 4.120 0.149 0.000 0.299 253 V C 0.644 176.659 176.094 -0.133 0.000 1.012 253 V CA 1.116 63.328 62.300 -0.146 0.000 1.180 253 V CB -0.150 31.696 31.823 0.038 0.000 0.887 253 V HN 0.600 nan 8.190 nan 0.000 0.476 254 D N 3.294 123.630 120.400 -0.105 0.000 2.769 254 D HA 0.244 4.973 4.640 0.149 0.000 0.309 254 D C -1.081 175.128 176.300 -0.152 0.000 1.315 254 D CA -0.738 53.127 54.000 -0.226 0.000 0.780 254 D CB 1.406 41.886 40.800 -0.533 0.000 1.312 254 D HN 0.493 nan 8.370 nan 0.000 0.437 255 N N 0.264 118.737 118.700 -0.378 0.000 2.419 255 N HA 0.487 5.316 4.740 0.149 0.000 0.277 255 N C -1.229 173.935 175.510 -0.577 0.000 1.006 255 N CA -0.275 52.587 53.050 -0.313 0.000 0.923 255 N CB 1.140 39.430 38.487 -0.328 0.000 1.140 255 N HN 0.145 nan 8.380 nan 0.000 0.488 256 Y N 0.182 120.384 120.300 -0.164 0.000 2.446 256 Y HA 0.343 4.982 4.550 0.149 0.000 0.345 256 Y C -0.492 175.297 175.900 -0.184 0.000 0.984 256 Y CA -0.923 57.092 58.100 -0.141 0.000 1.058 256 Y CB 0.984 39.464 38.460 0.034 0.000 1.220 256 Y HN 0.448 nan 8.280 nan 0.000 0.455 257 W N 4.028 125.330 121.300 0.004 0.000 2.253 257 W HA 0.456 5.205 4.660 0.148 0.000 0.322 257 W C -0.537 175.877 176.519 -0.175 0.000 1.342 257 W CA -0.184 57.092 57.345 -0.115 0.000 1.218 257 W CB 0.477 29.816 29.460 -0.202 0.000 1.205 257 W HN 0.257 nan 8.180 nan 0.000 0.551 258 I N 4.649 125.285 120.570 0.110 0.000 2.321 258 I HA 0.340 4.599 4.170 0.149 0.000 0.291 258 I C 0.091 176.093 176.117 -0.192 0.000 0.998 258 I CA -0.782 60.432 61.300 -0.143 0.000 1.227 258 I CB 0.797 38.727 38.000 -0.116 0.000 1.368 258 I HN 0.287 nan 8.210 nan 0.000 0.466 259 R N 5.248 125.506 120.500 -0.404 0.000 2.494 259 R HA 0.773 5.202 4.340 0.149 0.000 0.305 259 R C -0.815 175.404 176.300 -0.135 0.000 0.959 259 R CA -0.777 55.132 56.100 -0.319 0.000 0.864 259 R CB 2.078 32.009 30.300 -0.615 0.000 1.159 259 R HN 0.690 nan 8.270 nan 0.000 0.446 260 A N 4.367 127.272 122.820 0.142 0.000 2.646 260 A HA 0.249 4.658 4.320 0.149 0.000 0.312 260 A C -0.832 176.929 177.584 0.296 0.000 1.245 260 A CA -0.579 51.577 52.037 0.199 0.000 0.755 260 A CB 0.675 19.688 19.000 0.023 0.000 1.132 260 A HN 0.589 nan 8.150 nan 0.000 0.458 261 L N 5.048 126.436 121.223 0.275 0.000 2.283 261 L HA 0.378 4.807 4.340 0.149 0.000 0.287 261 L C -2.186 174.727 176.870 0.070 0.000 1.073 261 L CA -1.524 53.362 54.840 0.076 0.000 0.822 261 L CB 1.538 43.606 42.059 0.016 0.000 1.186 261 L HN 0.404 nan 8.230 nan 0.000 0.436 262 P HA 0.130 nan 4.420 nan 0.000 0.276 262 P C -0.290 176.890 177.300 -0.201 0.000 1.252 262 P CA -0.392 62.580 63.100 -0.213 0.000 0.802 262 P CB 0.575 32.176 31.700 -0.165 0.000 1.035 263 N N -0.868 117.688 118.700 -0.238 0.000 2.398 263 N HA 0.013 4.842 4.740 0.149 0.000 0.188 263 N C 0.091 175.520 175.510 -0.135 0.000 1.122 263 N CA -0.326 52.627 53.050 -0.161 0.000 0.866 263 N CB 0.082 38.484 38.487 -0.140 0.000 0.970 263 N HN 0.397 nan 8.380 nan 0.000 0.462 264 S N -2.188 113.425 115.700 -0.144 0.000 2.651 264 S HA 0.788 5.347 4.470 0.149 0.000 0.279 264 S C 0.379 174.908 174.600 -0.118 0.000 1.148 264 S CA -0.396 57.735 58.200 -0.116 0.000 0.837 264 S CB 1.629 64.773 63.200 -0.093 0.000 1.138 264 S HN 0.504 nan 8.310 nan 0.000 0.478 265 G N 0.996 109.732 108.800 -0.107 0.000 2.512 265 G HA2 -0.160 3.889 3.960 0.149 0.000 0.254 265 G HA3 -0.160 3.889 3.960 0.149 0.000 0.254 265 G C -0.122 174.704 174.900 -0.124 0.000 1.199 265 G CA -0.182 44.849 45.100 -0.114 0.000 0.941 265 G HN 1.675 nan 8.290 nan 0.000 0.569 266 T N 1.716 116.190 114.554 -0.132 0.000 2.754 266 T HA 0.413 4.852 4.350 0.149 0.000 0.282 266 T C 0.815 175.398 174.700 -0.195 0.000 0.923 266 T CA 0.766 62.776 62.100 -0.149 0.000 1.164 266 T CB 0.646 69.429 68.868 -0.141 0.000 0.873 266 T HN 0.517 nan 8.240 nan 0.000 0.537 267 Q N 3.323 123.001 119.800 -0.204 0.000 2.735 267 Q HA 0.227 4.657 4.340 0.149 0.000 0.380 267 Q C 0.161 175.957 176.000 -0.340 0.000 1.060 267 Q CA -0.530 55.118 55.803 -0.257 0.000 1.025 267 Q CB -0.017 28.611 28.738 -0.183 0.000 1.350 267 Q HN 0.812 nan 8.270 nan 0.000 0.424 268 N N -2.313 116.120 118.700 -0.446 0.000 3.243 268 N HA 0.323 5.152 4.740 0.149 0.000 0.280 268 N C -0.839 174.253 175.510 -0.698 0.000 1.545 268 N CA -0.818 51.919 53.050 -0.523 0.000 0.854 268 N CB 0.270 38.614 38.487 -0.239 0.000 1.612 268 N HN -0.047 nan 8.380 nan 0.000 0.577 269 F N -0.817 119.033 119.950 -0.167 0.000 2.724 269 F HA 0.597 5.213 4.527 0.148 0.000 0.310 269 F C 0.742 176.387 175.800 -0.258 0.000 1.107 269 F CA -0.662 57.185 58.000 -0.255 0.000 1.218 269 F CB 0.598 39.386 39.000 -0.353 0.000 1.042 269 F HN 0.628 nan 8.300 nan 0.000 0.540 270 A N 0.545 123.333 122.820 -0.053 0.000 2.520 270 A HA 0.402 4.811 4.320 0.149 0.000 0.245 270 A C 1.542 179.097 177.584 -0.049 0.000 1.072 270 A CA 0.851 52.859 52.037 -0.048 0.000 0.761 270 A CB -0.634 18.340 19.000 -0.043 0.000 1.004 270 A HN 1.002 nan 8.150 nan 0.000 0.499 271 G N 1.199 109.981 108.800 -0.030 0.000 2.155 271 G HA2 0.144 4.194 3.960 0.149 0.000 0.257 271 G HA3 0.144 4.194 3.960 0.149 0.000 0.257 271 G C 1.585 176.481 174.900 -0.007 0.000 0.983 271 G CA 1.001 46.100 45.100 -0.001 0.000 0.676 271 G HN 2.870 nan 8.290 nan 0.000 0.528 272 G N -2.511 106.219 108.800 -0.117 0.000 2.132 272 G HA2 0.027 4.076 3.960 0.149 0.000 0.234 272 G HA3 0.027 4.077 3.960 0.149 0.000 0.234 272 G C 0.505 175.330 174.900 -0.126 0.000 0.989 272 G CA 0.521 45.496 45.100 -0.209 0.000 0.676 272 G HN 1.605 nan 8.290 nan 0.000 0.522 273 V N 1.022 120.882 119.914 -0.090 0.000 2.715 273 V HA 0.401 4.610 4.120 0.149 0.000 0.299 273 V C 1.241 177.329 176.094 -0.010 0.000 1.054 273 V CA 0.692 62.965 62.300 -0.046 0.000 1.077 273 V CB 1.069 32.853 31.823 -0.065 0.000 0.972 273 V HN 0.607 nan 8.190 nan 0.000 0.484 274 N N 2.494 121.199 118.700 0.008 0.000 2.754 274 N HA -0.150 4.679 4.740 0.149 0.000 0.248 274 N C -0.336 175.248 175.510 0.123 0.000 1.093 274 N CA 1.219 54.306 53.050 0.061 0.000 0.699 274 N CB -0.987 37.502 38.487 0.003 0.000 1.016 274 N HN 0.628 nan 8.380 nan 0.000 0.552 275 S N -1.341 114.385 115.700 0.044 0.000 2.550 275 S HA 0.916 5.475 4.470 0.149 0.000 0.270 275 S C -0.420 174.252 174.600 0.118 0.000 1.145 275 S CA -0.110 58.107 58.200 0.028 0.000 0.852 275 S CB 2.677 65.763 63.200 -0.191 0.000 1.119 275 S HN 0.527 nan 8.310 nan 0.000 0.465 276 A N 1.335 124.258 122.820 0.172 0.000 2.504 276 A HA 0.936 5.345 4.320 0.149 0.000 0.285 276 A C -1.657 176.043 177.584 0.193 0.000 1.261 276 A CA -0.729 51.403 52.037 0.158 0.000 0.741 276 A CB 0.814 19.847 19.000 0.055 0.000 1.327 276 A HN 0.699 nan 8.150 nan 0.000 0.441 277 I N 0.573 121.175 120.570 0.054 0.000 2.389 277 I HA 0.334 4.593 4.170 0.149 0.000 0.288 277 I C -1.041 175.038 176.117 -0.063 0.000 0.999 277 I CA -0.540 60.730 61.300 -0.051 0.000 1.129 277 I CB 1.721 39.648 38.000 -0.121 0.000 1.288 277 I HN 0.488 nan 8.210 nan 0.000 0.444 278 L N 7.444 128.633 121.223 -0.056 0.000 2.261 278 L HA 0.397 4.826 4.340 0.149 0.000 0.289 278 L C 0.021 176.923 176.870 0.052 0.000 1.059 278 L CA 0.111 54.919 54.840 -0.053 0.000 0.816 278 L CB 0.296 42.295 42.059 -0.100 0.000 1.191 278 L HN 0.550 nan 8.230 nan 0.000 0.431 279 R N 4.010 124.516 120.500 0.010 0.000 2.265 279 R HA 0.322 4.751 4.340 0.149 0.000 0.328 279 R C -1.235 175.123 176.300 0.097 0.000 0.969 279 R CA -0.597 55.544 56.100 0.068 0.000 0.832 279 R CB 0.565 30.866 30.300 0.001 0.000 1.139 279 R HN 0.494 nan 8.270 nan 0.000 0.457 280 Y N 2.248 122.581 120.300 0.054 0.000 2.497 280 Y HA -0.010 4.629 4.550 0.149 0.000 0.334 280 Y C 0.449 176.372 175.900 0.038 0.000 1.199 280 Y CA 0.382 58.521 58.100 0.066 0.000 1.425 280 Y CB 0.511 39.048 38.460 0.128 0.000 1.291 280 Y HN 0.552 nan 8.280 nan 0.000 0.562 281 D N 1.842 122.326 120.400 0.140 0.000 2.472 281 D HA 0.240 4.969 4.640 0.149 0.000 0.248 281 D C 1.092 177.458 176.300 0.110 0.000 1.174 281 D CA 1.818 55.877 54.000 0.097 0.000 0.883 281 D CB 0.571 41.418 40.800 0.079 0.000 1.149 281 D HN 0.822 nan 8.370 nan 0.000 0.488 282 G N 1.451 110.294 108.800 0.071 0.000 2.213 282 G HA2 -0.165 3.884 3.960 0.149 0.000 0.236 282 G HA3 -0.165 3.884 3.960 0.149 0.000 0.236 282 G C 0.534 175.458 174.900 0.040 0.000 0.991 282 G CA 0.145 45.277 45.100 0.053 0.000 0.629 282 G HN 0.851 nan 8.290 nan 0.000 0.517 283 A N 0.534 123.386 122.820 0.053 0.000 2.386 283 A HA 0.831 5.241 4.320 0.149 0.000 0.248 283 A C 1.103 178.679 177.584 -0.012 0.000 1.082 283 A CA 1.009 53.054 52.037 0.015 0.000 0.789 283 A CB 0.355 19.373 19.000 0.029 0.000 1.025 283 A HN 2.129 nan 8.150 nan 0.000 0.490 284 A N 2.565 125.362 122.820 -0.039 0.000 2.498 284 A HA 0.472 4.882 4.320 0.149 0.000 0.239 284 A C -1.873 175.681 177.584 -0.050 0.000 1.068 284 A CA -0.916 51.094 52.037 -0.044 0.000 0.766 284 A CB -0.420 18.546 19.000 -0.057 0.000 1.003 284 A HN 0.617 nan 8.150 nan 0.000 0.497 285 P HA 0.223 nan 4.420 nan 0.000 0.235 285 P C -0.756 176.512 177.300 -0.053 0.000 1.720 285 P CA 0.482 63.559 63.100 -0.039 0.000 1.003 285 P CB -0.240 31.446 31.700 -0.024 0.000 1.968 286 V N 0.617 120.481 119.914 -0.084 0.000 3.114 286 V HA 0.212 4.421 4.120 0.149 0.000 0.308 286 V C 0.309 176.302 176.094 -0.167 0.000 1.168 286 V CA -0.976 61.264 62.300 -0.100 0.000 1.015 286 V CB 2.978 34.746 31.823 -0.092 0.000 1.050 286 V HN 0.137 nan 8.190 nan 0.000 0.433 287 E N 3.052 123.148 120.200 -0.174 0.000 2.398 287 E HA 0.194 4.633 4.350 0.149 0.000 0.263 287 E C -2.338 173.961 176.600 -0.501 0.000 1.046 287 E CA -1.232 54.975 56.400 -0.322 0.000 0.908 287 E CB 0.582 30.196 29.700 -0.145 0.000 0.963 287 E HN 0.392 nan 8.360 nan 0.000 0.431 288 P HA -0.037 nan 4.420 nan 0.000 0.269 288 P C 0.092 176.991 177.300 -0.670 0.000 1.217 288 P CA 0.217 62.704 63.100 -1.021 0.000 0.783 288 P CB 0.561 31.193 31.700 -1.779 0.000 0.898 289 T N -1.755 112.575 114.554 -0.374 0.000 3.192 289 T HA 0.114 4.553 4.350 0.149 0.000 0.295 289 T C 0.208 174.898 174.700 -0.016 0.000 0.947 289 T CA -0.009 62.041 62.100 -0.083 0.000 0.916 289 T CB -0.322 68.486 68.868 -0.099 0.000 1.169 289 T HN 0.572 nan 8.240 nan 0.000 0.540 290 T N 0.313 114.826 114.554 -0.067 0.000 2.813 290 T HA 0.565 5.005 4.350 0.149 0.000 0.297 290 T C 0.177 174.961 174.700 0.141 0.000 1.036 290 T CA -0.385 61.720 62.100 0.010 0.000 1.044 290 T CB 1.142 69.998 68.868 -0.021 0.000 0.993 290 T HN 0.015 nan 8.240 nan 0.000 0.535 291 S N 0.865 116.611 115.700 0.076 0.000 2.503 291 S HA 0.352 4.911 4.470 0.149 0.000 0.301 291 S C -0.341 174.271 174.600 0.020 0.000 1.087 291 S CA -0.789 57.441 58.200 0.049 0.000 1.042 291 S CB 1.586 64.801 63.200 0.025 0.000 1.043 291 S HN 0.824 nan 8.310 nan 0.000 0.489 292 Q N 1.323 121.108 119.800 -0.025 0.000 2.337 292 Q HA 0.214 4.643 4.340 0.149 0.000 0.270 292 Q C -0.704 175.281 176.000 -0.024 0.000 1.002 292 Q CA 0.339 56.110 55.803 -0.053 0.000 0.888 292 Q CB 0.513 29.192 28.738 -0.098 0.000 1.222 292 Q HN 0.541 nan 8.270 nan 0.000 0.400 293 T N 5.459 119.997 114.554 -0.026 0.000 2.867 293 T HA 0.409 4.848 4.350 0.149 0.000 0.282 293 T C -2.295 172.393 174.700 -0.020 0.000 1.000 293 T CA -1.238 60.850 62.100 -0.019 0.000 1.042 293 T CB 1.200 70.057 68.868 -0.020 0.000 0.973 293 T HN 0.543 nan 8.240 nan 0.000 0.465 294 P HA 0.106 nan 4.420 nan 0.000 0.266 294 P C -0.510 176.779 177.300 -0.017 0.000 1.193 294 P CA -0.157 62.937 63.100 -0.010 0.000 0.770 294 P CB 0.379 32.075 31.700 -0.006 0.000 0.836 295 S N 0.827 116.517 115.700 -0.016 0.000 2.481 295 S HA 0.218 4.778 4.470 0.149 0.000 0.276 295 S C 1.025 175.616 174.600 -0.016 0.000 1.247 295 S CA 0.025 58.212 58.200 -0.022 0.000 1.053 295 S CB -0.363 62.824 63.200 -0.021 0.000 0.925 295 S HN 0.582 nan 8.310 nan 0.000 0.491 296 T N 1.268 115.810 114.554 -0.020 0.000 3.044 296 T HA 0.289 4.729 4.350 0.149 0.000 0.260 296 T C 0.462 175.153 174.700 -0.015 0.000 1.019 296 T CA -0.297 61.794 62.100 -0.015 0.000 0.921 296 T CB -0.361 68.498 68.868 -0.016 0.000 1.053 296 T HN 0.641 nan 8.240 nan 0.000 0.533 297 N N 1.881 120.568 118.700 -0.023 0.000 2.673 297 N HA 0.212 5.041 4.740 0.149 0.000 0.265 297 N C -3.184 172.310 175.510 -0.026 0.000 1.709 297 N CA -1.201 51.833 53.050 -0.026 0.000 0.792 297 N CB 1.589 40.046 38.487 -0.049 0.000 1.286 297 N HN 0.132 nan 8.380 nan 0.000 0.506 298 P HA 0.037 nan 4.420 nan 0.000 0.272 298 P C 0.158 177.470 177.300 0.021 0.000 1.223 298 P CA -0.341 62.756 63.100 -0.004 0.000 0.784 298 P CB 1.462 33.167 31.700 0.009 0.000 0.923 299 L N 2.730 123.956 121.223 0.007 0.000 2.540 299 L HA 0.069 4.498 4.340 0.149 0.000 0.276 299 L C -0.658 176.249 176.870 0.061 0.000 1.212 299 L CA 0.292 55.153 54.840 0.035 0.000 0.893 299 L CB 0.182 42.199 42.059 -0.070 0.000 1.138 299 L HN 0.068 nan 8.230 nan 0.000 0.491 300 V N 6.014 125.976 119.914 0.081 0.000 2.444 300 V HA 0.146 4.355 4.120 0.149 0.000 0.294 300 V C 0.820 176.937 176.094 0.039 0.000 1.022 300 V CA -0.482 61.856 62.300 0.063 0.000 0.850 300 V CB 1.437 33.293 31.823 0.056 0.000 0.992 300 V HN 0.931 nan 8.190 nan 0.000 0.426 301 E N 2.876 123.115 120.200 0.064 0.000 2.153 301 E HA -0.181 4.258 4.350 0.149 0.000 0.194 301 E C 1.984 178.594 176.600 0.016 0.000 0.988 301 E CA 1.627 58.068 56.400 0.068 0.000 0.811 301 E CB 0.242 30.004 29.700 0.103 0.000 0.746 301 E HN 0.870 nan 8.360 nan 0.000 0.466 302 S N -0.397 115.300 115.700 -0.004 0.000 2.515 302 S HA 0.036 4.595 4.470 0.149 0.000 0.231 302 S C 1.756 176.330 174.600 -0.043 0.000 0.987 302 S CA 0.638 58.821 58.200 -0.028 0.000 0.936 302 S CB 0.360 63.536 63.200 -0.039 0.000 0.766 302 S HN 0.316 nan 8.310 nan 0.000 0.528 303 A N 0.626 123.404 122.820 -0.071 0.000 2.308 303 A HA 0.524 4.933 4.320 0.149 0.000 0.217 303 A C 0.694 178.103 177.584 -0.292 0.000 1.216 303 A CA -0.377 51.574 52.037 -0.143 0.000 0.864 303 A CB -0.188 18.744 19.000 -0.115 0.000 0.902 303 A HN 0.520 nan 8.150 nan 0.000 0.499 304 L N 0.167 121.271 121.223 -0.198 0.000 2.371 304 L HA 0.443 4.873 4.340 0.149 0.000 0.272 304 L C 0.494 177.345 176.870 -0.033 0.000 1.124 304 L CA -0.116 54.641 54.840 -0.138 0.000 0.816 304 L CB 1.386 43.437 42.059 -0.014 0.000 1.129 304 L HN 0.169 nan 8.230 nan 0.000 0.448 305 T N 0.075 114.633 114.554 0.007 0.000 2.864 305 T HA 0.432 4.871 4.350 0.149 0.000 0.299 305 T C -0.322 174.436 174.700 0.098 0.000 1.166 305 T CA -0.512 61.625 62.100 0.063 0.000 1.007 305 T CB 1.596 70.496 68.868 0.054 0.000 1.219 305 T HN 0.740 nan 8.240 nan 0.000 0.506 306 T N 1.893 116.519 114.554 0.121 0.000 2.898 306 T HA 0.262 4.701 4.350 0.149 0.000 0.301 306 T C 1.524 176.275 174.700 0.086 0.000 1.049 306 T CA -0.534 61.628 62.100 0.103 0.000 1.095 306 T CB 0.616 69.524 68.868 0.067 0.000 0.976 306 T HN 0.494 nan 8.240 nan 0.000 0.539 307 L N 1.159 122.433 121.223 0.085 0.000 2.042 307 L HA -0.025 4.404 4.340 0.149 0.000 0.210 307 L C 2.155 179.049 176.870 0.041 0.000 1.076 307 L CA 1.888 56.774 54.840 0.077 0.000 0.749 307 L CB -0.779 41.307 42.059 0.045 0.000 0.893 307 L HN 0.673 nan 8.230 nan 0.000 0.432 308 K N 0.033 120.444 120.400 0.018 0.000 2.365 308 K HA 0.343 4.752 4.320 0.149 0.000 0.197 308 K C 1.227 177.841 176.600 0.024 0.000 1.042 308 K CA 0.728 57.020 56.287 0.008 0.000 0.987 308 K CB -0.399 32.091 32.500 -0.017 0.000 0.779 308 K HN 0.412 nan 8.250 nan 0.000 0.484 309 G N 0.782 109.607 108.800 0.042 0.000 2.147 309 G HA2 -0.245 3.804 3.960 0.149 0.000 0.244 309 G HA3 -0.245 3.804 3.960 0.149 0.000 0.244 309 G C -0.002 174.942 174.900 0.074 0.000 1.005 309 G CA 0.055 45.193 45.100 0.063 0.000 0.713 309 G HN 0.100 nan 8.290 nan 0.000 0.515 310 V N 0.629 120.575 119.914 0.052 0.000 2.584 310 V HA 0.348 4.558 4.120 0.149 0.000 0.303 310 V C 1.394 177.598 176.094 0.184 0.000 1.035 310 V CA 0.403 62.736 62.300 0.054 0.000 1.172 310 V CB 0.095 31.852 31.823 -0.110 0.000 0.896 310 V HN 1.310 nan 8.190 nan 0.000 0.486 311 A N 4.724 127.647 122.820 0.170 0.000 2.366 311 A HA 0.676 5.085 4.320 0.149 0.000 0.249 311 A C 0.780 178.546 177.584 0.303 0.000 1.084 311 A CA 0.090 52.252 52.037 0.208 0.000 0.794 311 A CB 0.222 19.309 19.000 0.145 0.000 1.034 311 A HN 1.542 nan 8.150 nan 0.000 0.491 312 A N 0.501 123.477 122.820 0.261 0.000 2.477 312 A HA 0.563 4.973 4.320 0.149 0.000 0.246 312 A C 1.039 178.728 177.584 0.174 0.000 1.078 312 A CA 0.536 52.706 52.037 0.221 0.000 0.770 312 A CB -0.977 18.147 19.000 0.208 0.000 1.011 312 A HN 2.755 nan 8.150 nan 0.000 0.494 313 A N 1.786 124.690 122.820 0.139 0.000 2.165 313 A HA 0.097 4.507 4.320 0.149 0.000 0.272 313 A C 1.135 178.751 177.584 0.053 0.000 1.398 313 A CA 1.220 53.322 52.037 0.109 0.000 0.726 313 A CB -1.464 17.634 19.000 0.164 0.000 1.179 313 A HN 2.399 nan 8.150 nan 0.000 0.327 314 G N -0.021 108.781 108.800 0.003 0.000 2.808 314 G HA2 0.463 4.512 3.960 0.149 0.000 0.210 314 G HA3 0.463 4.512 3.960 0.149 0.000 0.210 314 G C 0.755 175.640 174.900 -0.026 0.000 1.177 314 G CA 1.061 46.161 45.100 -0.000 0.000 0.853 314 G HN 1.857 nan 8.290 nan 0.000 0.625 315 S N 1.076 116.725 115.700 -0.085 0.000 2.509 315 S HA 0.575 5.134 4.470 0.149 0.000 0.297 315 S C -2.549 171.875 174.600 -0.294 0.000 1.118 315 S CA -1.476 56.643 58.200 -0.136 0.000 1.074 315 S CB 1.899 65.027 63.200 -0.120 0.000 1.038 315 S HN -0.010 nan 8.310 nan 0.000 0.498 316 P HA 0.222 nan 4.420 nan 0.000 0.237 316 P C -0.504 176.308 177.300 -0.813 0.000 1.723 316 P CA 0.105 62.843 63.100 -0.603 0.000 0.882 316 P CB -0.214 31.379 31.700 -0.179 0.000 1.810 317 T N -0.477 113.601 114.554 -0.794 0.000 2.900 317 T HA 0.516 4.956 4.350 0.149 0.000 0.303 317 T C -3.104 171.333 174.700 -0.439 0.000 1.142 317 T CA -2.741 59.054 62.100 -0.509 0.000 1.007 317 T CB 1.088 69.800 68.868 -0.259 0.000 1.156 317 T HN -0.298 nan 8.240 nan 0.000 0.490 318 P HA 0.284 nan 4.420 nan 0.000 0.262 318 P C 0.788 177.995 177.300 -0.155 0.000 1.199 318 P CA 1.159 64.142 63.100 -0.196 0.000 0.763 318 P CB 0.159 31.730 31.700 -0.217 0.000 0.790 319 G N 2.891 111.618 108.800 -0.123 0.000 2.143 319 G HA2 -0.206 3.843 3.960 0.149 0.000 0.248 319 G HA3 -0.206 3.843 3.960 0.149 0.000 0.248 319 G C 0.735 175.566 174.900 -0.115 0.000 0.991 319 G CA -0.140 44.898 45.100 -0.104 0.000 0.689 319 G HN 0.834 nan 8.290 nan 0.000 0.522 320 G N -0.191 108.517 108.800 -0.152 0.000 3.455 320 G HA2 0.614 4.663 3.960 0.149 0.000 0.250 320 G HA3 0.614 4.663 3.960 0.149 0.000 0.250 320 G C 0.440 175.267 174.900 -0.122 0.000 1.071 320 G CA 0.709 45.717 45.100 -0.154 0.000 1.812 320 G HN 1.666 nan 8.290 nan 0.000 0.643 321 V N -2.945 116.908 119.914 -0.102 0.000 3.182 321 V HA 0.549 4.759 4.120 0.149 0.000 0.308 321 V C 0.735 176.778 176.094 -0.085 0.000 1.240 321 V CA -0.635 61.607 62.300 -0.097 0.000 1.063 321 V CB 1.721 33.475 31.823 -0.116 0.000 1.076 321 V HN 0.157 nan 8.190 nan 0.000 0.446 322 D N -0.242 120.107 120.400 -0.086 0.000 2.183 322 D HA 0.061 4.790 4.640 0.149 0.000 0.203 322 D C 0.215 176.476 176.300 -0.066 0.000 0.969 322 D CA 1.342 55.302 54.000 -0.067 0.000 0.842 322 D CB 0.295 41.060 40.800 -0.058 0.000 0.957 322 D HN 0.566 nan 8.370 nan 0.000 0.484 323 L N -0.203 120.966 121.223 -0.091 0.000 2.455 323 L HA 0.710 5.139 4.340 0.149 0.000 0.264 323 L C -1.973 174.835 176.870 -0.103 0.000 0.968 323 L CA -0.591 54.201 54.840 -0.079 0.000 0.827 323 L CB 2.033 44.055 42.059 -0.061 0.000 1.317 323 L HN -0.057 nan 8.230 nan 0.000 0.407 324 A N 4.149 126.923 122.820 -0.077 0.000 2.517 324 A HA 0.850 5.259 4.320 0.149 0.000 0.297 324 A C -1.489 176.062 177.584 -0.056 0.000 1.050 324 A CA -0.432 51.556 52.037 -0.081 0.000 0.694 324 A CB 1.346 20.298 19.000 -0.080 0.000 1.277 324 A HN 1.195 nan 8.150 nan 0.000 0.400 325 L N 1.575 122.763 121.223 -0.058 0.000 1.566 325 L HA -0.059 4.370 4.340 0.149 0.000 0.686 325 L C -0.671 176.127 176.870 -0.120 0.000 1.130 325 L CA 0.322 55.102 54.840 -0.100 0.000 1.411 325 L CB -1.013 40.973 42.059 -0.122 0.000 2.252 325 L HN 0.929 nan 8.230 nan 0.000 1.018 326 N N 3.472 122.104 118.700 -0.113 0.000 2.354 326 N HA 0.594 5.423 4.740 0.149 0.000 0.287 326 N C -0.792 174.627 175.510 -0.151 0.000 1.016 326 N CA -0.743 52.227 53.050 -0.133 0.000 0.871 326 N CB 1.215 39.643 38.487 -0.099 0.000 1.299 326 N HN 0.306 nan 8.380 nan 0.000 0.482 327 M N 2.769 122.235 119.600 -0.223 0.000 2.055 327 M HA 0.304 4.873 4.480 0.149 0.000 0.347 327 M C -0.167 175.938 176.300 -0.325 0.000 1.123 327 M CA -0.638 54.544 55.300 -0.197 0.000 1.035 327 M CB 0.548 33.044 32.600 -0.172 0.000 1.484 327 M HN 0.459 nan 8.290 nan 0.000 0.428 328 A N 5.625 128.383 122.820 -0.103 0.000 2.260 328 A HA 0.680 5.089 4.320 0.149 0.000 0.312 328 A C -0.511 177.181 177.584 0.179 0.000 1.321 328 A CA -0.483 51.504 52.037 -0.083 0.000 0.928 328 A CB -0.062 18.939 19.000 0.002 0.000 1.158 328 A HN 0.771 nan 8.150 nan 0.000 0.542 329 F N 1.970 122.034 119.950 0.190 0.000 2.389 329 F HA 0.573 5.189 4.527 0.149 0.000 0.337 329 F C 1.255 177.198 175.800 0.239 0.000 1.112 329 F CA 0.034 58.233 58.000 0.332 0.000 1.192 329 F CB 1.631 40.905 39.000 0.458 0.000 1.185 329 F HN 0.685 nan 8.300 nan 0.000 0.552 330 G N 1.528 110.589 108.800 0.435 0.000 0.000 330 G HA2 0.613 4.662 3.960 0.149 0.000 0.000 330 G HA3 0.613 4.662 3.960 0.149 0.000 0.000 330 G C -2.481 172.542 174.900 0.205 0.000 0.000 330 G CA -0.638 44.620 45.100 0.263 0.000 0.000 330 G HN 0.495 nan 8.290 nan 0.000 0.000 331 F N -0.094 119.808 119.950 -0.080 0.000 2.623 331 F HA 0.649 5.265 4.527 0.148 0.000 0.323 331 F C -0.825 174.877 175.800 -0.163 0.000 1.158 331 F CA -0.214 57.636 58.000 -0.252 0.000 1.030 331 F CB 2.011 40.741 39.000 -0.450 0.000 1.280 331 F HN 1.094 nan 8.300 nan 0.000 0.474 332 A N 4.267 126.681 122.820 -0.676 0.000 2.686 332 A HA 0.556 4.966 4.320 0.149 0.000 0.299 332 A C 0.582 177.823 177.584 -0.572 0.000 1.151 332 A CA 0.119 51.879 52.037 -0.463 0.000 0.851 332 A CB 0.336 19.218 19.000 -0.196 0.000 1.448 332 A HN 2.144 nan 8.150 nan 0.000 0.404 333 G N 1.685 110.085 108.800 -0.666 0.000 2.746 333 G HA2 -0.310 3.739 3.960 0.149 0.000 0.236 333 G HA3 -0.310 3.739 3.960 0.149 0.000 0.236 333 G C 0.328 174.766 174.900 -0.770 0.000 1.172 333 G CA 0.960 45.740 45.100 -0.532 0.000 0.736 333 G HN 0.907 nan 8.290 nan 0.000 0.519 334 N N -0.546 117.618 118.700 -0.894 0.000 2.321 334 N HA 0.639 5.468 4.740 0.149 0.000 0.290 334 N C -0.652 174.460 175.510 -0.663 0.000 1.212 334 N CA -0.637 52.064 53.050 -0.581 0.000 0.767 334 N CB 1.123 39.484 38.487 -0.210 0.000 1.494 334 N HN 0.036 nan 8.380 nan 0.000 0.479 335 F N 0.433 120.299 119.950 -0.140 0.000 2.490 335 F HA 0.217 4.833 4.527 0.149 0.000 0.336 335 F C 1.365 177.172 175.800 0.011 0.000 1.178 335 F CA 0.587 58.529 58.000 -0.097 0.000 1.301 335 F CB 0.714 39.522 39.000 -0.320 0.000 1.175 335 F HN 0.066 nan 8.300 nan 0.000 0.593 336 T N 3.540 118.275 114.554 0.303 0.000 3.032 336 T HA 0.570 5.009 4.350 0.149 0.000 0.312 336 T C -0.888 174.110 174.700 0.496 0.000 1.078 336 T CA -0.529 61.762 62.100 0.319 0.000 1.028 336 T CB 0.837 69.811 68.868 0.178 0.000 1.091 336 T HN 0.306 nan 8.240 nan 0.000 0.457 337 I N 3.991 124.847 120.570 0.477 0.000 2.410 337 I HA 0.341 4.600 4.170 0.149 0.000 0.286 337 I C -0.049 176.286 176.117 0.362 0.000 1.009 337 I CA -0.851 60.746 61.300 0.494 0.000 1.111 337 I CB 1.439 39.738 38.000 0.498 0.000 1.262 337 I HN 0.617 nan 8.210 nan 0.000 0.443 338 N N 5.233 124.109 118.700 0.294 0.000 2.716 338 N HA -0.212 4.617 4.740 0.149 0.000 0.250 338 N C 0.926 176.551 175.510 0.191 0.000 1.033 338 N CA 1.367 54.552 53.050 0.225 0.000 0.727 338 N CB -0.888 37.761 38.487 0.270 0.000 0.950 338 N HN 1.186 nan 8.380 nan 0.000 0.541 339 G N -2.566 106.343 108.800 0.182 0.000 2.199 339 G HA2 -0.095 3.954 3.960 0.149 0.000 0.254 339 G HA3 -0.095 3.954 3.960 0.149 0.000 0.254 339 G C 0.100 175.077 174.900 0.128 0.000 0.982 339 G CA 0.669 45.848 45.100 0.131 0.000 0.632 339 G HN 1.271 nan 8.290 nan 0.000 0.529 340 A N -0.279 122.646 122.820 0.176 0.000 2.343 340 A HA 0.857 5.266 4.320 0.149 0.000 0.316 340 A C 0.043 177.762 177.584 0.225 0.000 1.104 340 A CA 0.643 52.779 52.037 0.165 0.000 0.768 340 A CB 1.715 20.806 19.000 0.151 0.000 1.213 340 A HN 1.314 nan 8.150 nan 0.000 0.456 341 S N 1.502 117.310 115.700 0.179 0.000 2.489 341 S HA 0.583 5.142 4.470 0.149 0.000 0.291 341 S C -0.610 174.135 174.600 0.242 0.000 1.151 341 S CA -0.403 57.931 58.200 0.223 0.000 1.082 341 S CB 0.138 63.416 63.200 0.129 0.000 1.019 341 S HN 0.593 nan 8.310 nan 0.000 0.492 342 F N 4.872 124.938 119.950 0.192 0.000 2.467 342 F HA 0.407 5.022 4.527 0.147 0.000 0.362 342 F C 0.700 176.586 175.800 0.144 0.000 1.090 342 F CA 0.120 58.232 58.000 0.187 0.000 1.202 342 F CB 0.661 39.814 39.000 0.255 0.000 1.113 342 F HN 0.567 nan 8.300 nan 0.000 0.541 343 T N 4.592 118.865 114.554 -0.468 0.000 2.861 343 T HA 0.534 4.973 4.350 0.149 0.000 0.287 343 T C -2.963 171.323 174.700 -0.691 0.000 1.003 343 T CA -2.543 59.348 62.100 -0.348 0.000 0.977 343 T CB 1.632 70.377 68.868 -0.204 0.000 0.996 343 T HN 0.253 nan 8.240 nan 0.000 0.448 344 P HA 0.259 nan 4.420 nan 0.000 0.267 344 P C -2.262 174.838 177.300 -0.333 0.000 1.209 344 P CA -0.904 62.065 63.100 -0.218 0.000 0.763 344 P CB -0.328 31.344 31.700 -0.046 0.000 0.816 345 P HA 0.061 nan 4.420 nan 0.000 0.274 345 P C 0.699 177.890 177.300 -0.182 0.000 1.231 345 P CA -0.008 62.986 63.100 -0.176 0.000 0.790 345 P CB 0.601 32.255 31.700 -0.077 0.000 0.951 346 T N 0.233 114.698 114.554 -0.148 0.000 2.684 346 T HA -0.027 4.412 4.350 0.149 0.000 0.267 346 T C 0.873 175.602 174.700 0.048 0.000 1.036 346 T CA 1.140 63.187 62.100 -0.089 0.000 1.148 346 T CB -0.204 68.628 68.868 -0.060 0.000 0.863 346 T HN 0.219 nan 8.240 nan 0.000 0.436 347 V N 3.700 123.638 119.914 0.040 0.000 2.370 347 V HA 0.293 4.502 4.120 0.149 0.000 0.279 347 V C -2.394 173.753 176.094 0.088 0.000 1.029 347 V CA -2.415 59.921 62.300 0.060 0.000 0.870 347 V CB 1.147 32.986 31.823 0.027 0.000 0.984 347 V HN 0.125 nan 8.190 nan 0.000 0.451 348 P HA 0.046 nan 4.420 nan 0.000 0.265 348 P C 1.145 178.490 177.300 0.075 0.000 1.193 348 P CA 0.149 63.307 63.100 0.096 0.000 0.765 348 P CB 0.710 32.433 31.700 0.038 0.000 0.823 349 V N 3.450 123.391 119.914 0.045 0.000 2.324 349 V HA -0.260 3.949 4.120 0.149 0.000 0.250 349 V C 2.197 178.300 176.094 0.016 0.000 1.060 349 V CA 1.898 64.209 62.300 0.019 0.000 1.042 349 V CB -1.133 30.682 31.823 -0.013 0.000 0.650 349 V HN 0.537 nan 8.190 nan 0.000 0.450 350 L N -0.259 120.977 121.223 0.021 0.000 2.042 350 L HA -0.161 4.268 4.340 0.149 0.000 0.210 350 L C 2.183 179.129 176.870 0.126 0.000 1.076 350 L CA 2.003 56.863 54.840 0.033 0.000 0.749 350 L CB -0.694 41.386 42.059 0.035 0.000 0.893 350 L HN 0.324 nan 8.230 nan 0.000 0.432 351 L N -0.770 120.592 121.223 0.232 0.000 2.141 351 L HA -0.174 4.255 4.340 0.149 0.000 0.209 351 L C 2.411 179.348 176.870 0.111 0.000 1.094 351 L CA 1.577 56.559 54.840 0.236 0.000 0.763 351 L CB -0.660 41.510 42.059 0.185 0.000 0.908 351 L HN 0.446 nan 8.230 nan 0.000 0.437 352 Q N -0.586 119.257 119.800 0.072 0.000 2.084 352 Q HA -0.175 4.255 4.340 0.149 0.000 0.202 352 Q C 2.225 178.245 176.000 0.032 0.000 0.978 352 Q CA 2.083 57.910 55.803 0.041 0.000 0.844 352 Q CB -0.201 28.554 28.738 0.028 0.000 0.898 352 Q HN 0.569 nan 8.270 nan 0.000 0.426 353 I N 0.636 121.222 120.570 0.026 0.000 2.179 353 I HA -0.289 3.971 4.170 0.149 0.000 0.242 353 I C 2.151 178.279 176.117 0.018 0.000 1.088 353 I CA 1.100 62.408 61.300 0.013 0.000 1.357 353 I CB -0.369 37.626 38.000 -0.008 0.000 1.051 353 I HN 0.195 nan 8.210 nan 0.000 0.409 354 L N 0.033 121.274 121.223 0.030 0.000 2.127 354 L HA -0.184 4.245 4.340 0.149 0.000 0.211 354 L C 2.288 179.181 176.870 0.038 0.000 1.089 354 L CA 1.196 56.056 54.840 0.034 0.000 0.757 354 L CB -0.627 41.469 42.059 0.062 0.000 0.899 354 L HN 0.206 nan 8.230 nan 0.000 0.434 355 S N -0.679 115.047 115.700 0.043 0.000 2.603 355 S HA 0.194 4.753 4.470 0.149 0.000 0.220 355 S C 1.322 175.935 174.600 0.022 0.000 0.967 355 S CA 0.724 58.944 58.200 0.034 0.000 0.920 355 S CB 0.561 63.782 63.200 0.036 0.000 0.773 355 S HN 0.674 nan 8.310 nan 0.000 0.529 356 G N 0.851 109.663 108.800 0.019 0.000 2.164 356 G HA2 -0.038 4.011 3.960 0.149 0.000 0.154 356 G HA3 -0.038 4.011 3.960 0.149 0.000 0.154 356 G C 0.074 174.981 174.900 0.012 0.000 1.014 356 G CA -0.381 44.727 45.100 0.014 0.000 0.683 356 G HN 0.707 nan 8.290 nan 0.000 0.500 357 A N -0.063 122.765 122.820 0.013 0.000 2.488 357 A HA 0.647 5.056 4.320 0.149 0.000 0.249 357 A C 1.040 178.631 177.584 0.011 0.000 1.083 357 A CA 1.148 53.192 52.037 0.011 0.000 0.768 357 A CB 0.381 19.387 19.000 0.012 0.000 1.017 357 A HN 0.487 nan 8.150 nan 0.000 0.496 358 Q N 0.733 120.539 119.800 0.011 0.000 2.402 358 Q HA 0.132 4.561 4.340 0.149 0.000 0.231 358 Q C 0.466 176.476 176.000 0.016 0.000 0.888 358 Q CA 0.784 56.595 55.803 0.013 0.000 0.938 358 Q CB 0.483 29.228 28.738 0.011 0.000 1.086 358 Q HN 0.932 nan 8.270 nan 0.000 0.543 359 S N -1.942 113.766 115.700 0.013 0.000 2.685 359 S HA 0.675 5.234 4.470 0.149 0.000 0.282 359 S C 0.518 175.125 174.600 0.011 0.000 1.159 359 S CA -0.385 57.824 58.200 0.015 0.000 0.833 359 S CB 1.172 64.378 63.200 0.010 0.000 1.151 359 S HN 0.037 nan 8.310 nan 0.000 0.485 360 A N 0.803 123.629 122.820 0.009 0.000 1.933 360 A HA -0.080 4.329 4.320 0.149 0.000 0.218 360 A C 2.178 179.749 177.584 -0.022 0.000 1.175 360 A CA 1.566 53.598 52.037 -0.007 0.000 0.628 360 A CB -0.943 18.041 19.000 -0.027 0.000 0.814 360 A HN 0.816 nan 8.150 nan 0.000 0.444 361 Q N -0.068 119.720 119.800 -0.019 0.000 2.364 361 Q HA -0.143 4.286 4.340 0.149 0.000 0.207 361 Q C 0.455 176.447 176.000 -0.014 0.000 0.970 361 Q CA 1.353 57.144 55.803 -0.020 0.000 0.888 361 Q CB -0.572 28.157 28.738 -0.015 0.000 0.951 361 Q HN 0.562 nan 8.270 nan 0.000 0.469 362 D N 0.554 120.950 120.400 -0.007 0.000 2.249 362 D HA 0.132 4.861 4.640 0.149 0.000 0.205 362 D C 0.355 176.653 176.300 -0.004 0.000 0.962 362 D CA 0.243 54.240 54.000 -0.004 0.000 0.860 362 D CB 0.313 41.114 40.800 0.002 0.000 0.955 362 D HN 0.173 nan 8.370 nan 0.000 0.505 363 L N 1.224 122.446 121.223 -0.002 0.000 2.326 363 L HA 0.281 4.711 4.340 0.149 0.000 0.278 363 L C 0.021 176.889 176.870 -0.003 0.000 1.092 363 L CA -0.400 54.442 54.840 0.004 0.000 0.810 363 L CB 1.392 43.461 42.059 0.016 0.000 1.153 363 L HN -0.230 nan 8.230 nan 0.000 0.439 364 L N 4.630 125.849 121.223 -0.007 0.000 2.309 364 L HA 0.511 4.940 4.340 0.149 0.000 0.282 364 L C -2.233 174.619 176.870 -0.029 0.000 1.036 364 L CA -1.957 52.865 54.840 -0.030 0.000 0.806 364 L CB 1.599 43.631 42.059 -0.045 0.000 1.220 364 L HN 0.348 nan 8.230 nan 0.000 0.429 365 P HA 0.233 nan 4.420 nan 0.000 0.286 365 P C -0.744 176.532 177.300 -0.040 0.000 1.261 365 P CA -0.581 62.455 63.100 -0.108 0.000 0.821 365 P CB 1.102 32.652 31.700 -0.249 0.000 1.013 366 A N 2.059 124.854 122.820 -0.043 0.000 2.546 366 A HA 0.413 4.822 4.320 0.149 0.000 0.243 366 A C 1.543 179.117 177.584 -0.017 0.000 1.063 366 A CA 0.876 52.895 52.037 -0.030 0.000 0.757 366 A CB -1.559 17.424 19.000 -0.030 0.000 0.991 366 A HN 0.907 nan 8.150 nan 0.000 0.503 367 G N 1.371 110.149 108.800 -0.036 0.000 2.205 367 G HA2 -0.271 3.779 3.960 0.149 0.000 0.261 367 G HA3 -0.271 3.779 3.960 0.149 0.000 0.261 367 G C 0.939 175.824 174.900 -0.025 0.000 0.980 367 G CA 0.861 45.937 45.100 -0.040 0.000 0.632 367 G HN 1.256 nan 8.290 nan 0.000 0.533 368 S N -0.849 114.875 115.700 0.040 0.000 2.539 368 S HA 0.467 5.027 4.470 0.149 0.000 0.221 368 S C 0.428 175.159 174.600 0.218 0.000 0.987 368 S CA 0.511 58.838 58.200 0.212 0.000 0.929 368 S CB 1.227 64.654 63.200 0.378 0.000 0.832 368 S HN 0.522 nan 8.310 nan 0.000 0.492 369 V N 2.489 122.410 119.914 0.013 0.000 2.448 369 V HA 0.464 4.673 4.120 0.149 0.000 0.295 369 V C -1.350 174.669 176.094 -0.125 0.000 1.025 369 V CA -0.745 61.592 62.300 0.062 0.000 0.859 369 V CB 0.835 32.700 31.823 0.071 0.000 0.988 369 V HN 0.285 nan 8.190 nan 0.000 0.431 370 Y N 1.954 122.331 120.300 0.130 0.000 2.335 370 Y HA 0.495 5.134 4.550 0.148 0.000 0.338 370 Y C 0.711 176.674 175.900 0.105 0.000 0.977 370 Y CA -0.394 57.773 58.100 0.110 0.000 1.114 370 Y CB 2.030 40.560 38.460 0.116 0.000 1.182 370 Y HN 0.589 nan 8.280 nan 0.000 0.463 371 S N 4.431 120.247 115.700 0.192 0.000 2.545 371 S HA 0.618 5.178 4.470 0.149 0.000 0.275 371 S C -0.782 173.913 174.600 0.158 0.000 1.299 371 S CA -0.469 57.819 58.200 0.146 0.000 1.048 371 S CB -0.075 63.180 63.200 0.091 0.000 0.938 371 S HN 0.586 nan 8.310 nan 0.000 0.496 372 L N 6.457 127.770 121.223 0.151 0.000 2.365 372 L HA 0.561 4.990 4.340 0.149 0.000 0.273 372 L C -2.105 174.824 176.870 0.098 0.000 1.000 372 L CA -2.406 52.510 54.840 0.126 0.000 0.819 372 L CB 2.046 44.204 42.059 0.166 0.000 1.284 372 L HN 0.503 nan 8.230 nan 0.000 0.418 373 P HA 0.130 nan 4.420 nan 0.000 0.272 373 P C -0.733 176.605 177.300 0.064 0.000 1.230 373 P CA -0.393 62.738 63.100 0.051 0.000 0.788 373 P CB 0.880 32.595 31.700 0.025 0.000 0.949 374 A N 2.165 125.024 122.820 0.065 0.000 2.388 374 A HA 0.227 4.636 4.320 0.149 0.000 0.257 374 A C 0.722 178.343 177.584 0.060 0.000 1.095 374 A CA -0.274 51.810 52.037 0.079 0.000 0.791 374 A CB -0.736 18.308 19.000 0.074 0.000 1.029 374 A HN 0.707 nan 8.150 nan 0.000 0.489 375 N N -1.513 117.231 118.700 0.073 0.000 2.754 375 N HA -0.176 4.654 4.740 0.149 0.000 0.248 375 N C -0.108 175.417 175.510 0.026 0.000 1.093 375 N CA 1.236 54.319 53.050 0.056 0.000 0.699 375 N CB -1.600 36.918 38.487 0.052 0.000 1.016 375 N HN 1.228 nan 8.380 nan 0.000 0.552 376 A N -0.464 122.360 122.820 0.006 0.000 2.387 376 A HA 0.682 5.091 4.320 0.149 0.000 0.303 376 A C -0.579 176.954 177.584 -0.085 0.000 1.145 376 A CA -0.642 51.374 52.037 -0.035 0.000 0.801 376 A CB 1.360 20.335 19.000 -0.042 0.000 1.342 376 A HN 0.050 nan 8.150 nan 0.000 0.440 377 D N 0.998 121.331 120.400 -0.111 0.000 2.198 377 D HA 0.506 5.235 4.640 0.149 0.000 0.245 377 D C -0.566 175.573 176.300 -0.268 0.000 1.079 377 D CA 0.210 54.107 54.000 -0.171 0.000 0.854 377 D CB 1.360 42.094 40.800 -0.109 0.000 1.148 377 D HN 0.245 nan 8.370 nan 0.000 0.456 378 I N 0.974 121.258 120.570 -0.476 0.000 2.509 378 I HA 0.300 4.559 4.170 0.149 0.000 0.293 378 I C 0.225 176.087 176.117 -0.425 0.000 1.020 378 I CA -0.727 60.235 61.300 -0.563 0.000 1.088 378 I CB 1.795 39.160 38.000 -1.058 0.000 1.267 378 I HN 0.313 nan 8.210 nan 0.000 0.430 379 E N 6.081 126.136 120.200 -0.242 0.000 2.176 379 E HA 0.645 5.084 4.350 0.149 0.000 0.267 379 E C -1.462 175.070 176.600 -0.112 0.000 0.893 379 E CA -0.510 55.809 56.400 -0.135 0.000 0.761 379 E CB 1.808 31.462 29.700 -0.077 0.000 1.133 379 E HN 0.499 nan 8.360 nan 0.000 0.409 380 I N 3.417 123.938 120.570 -0.081 0.000 2.465 380 I HA 0.261 4.520 4.170 0.149 0.000 0.291 380 I C -0.435 175.608 176.117 -0.123 0.000 1.014 380 I CA -0.793 60.445 61.300 -0.103 0.000 1.093 380 I CB 1.999 39.946 38.000 -0.087 0.000 1.267 380 I HN 0.459 nan 8.210 nan 0.000 0.431 381 S N 6.735 122.352 115.700 -0.138 0.000 2.475 381 S HA 0.746 5.306 4.470 0.149 0.000 0.298 381 S C -0.552 173.900 174.600 -0.247 0.000 1.119 381 S CA -0.766 57.346 58.200 -0.146 0.000 1.085 381 S CB 1.654 64.797 63.200 -0.095 0.000 1.028 381 S HN 0.517 nan 8.310 nan 0.000 0.489 382 L N 2.490 123.544 121.223 -0.281 0.000 2.732 382 L HA 0.378 4.807 4.340 0.149 0.000 0.246 382 L C -2.553 174.046 176.870 -0.451 0.000 1.407 382 L CA -1.719 52.853 54.840 -0.447 0.000 0.861 382 L CB 0.970 42.822 42.059 -0.344 0.000 1.161 382 L HN 0.457 nan 8.230 nan 0.000 0.510 383 P HA 0.059 nan 4.420 nan 0.000 0.267 383 P C 0.045 177.181 177.300 -0.274 0.000 1.209 383 P CA 0.167 63.094 63.100 -0.288 0.000 0.763 383 P CB 1.116 32.678 31.700 -0.229 0.000 0.816 384 A N 4.372 127.158 122.820 -0.057 0.000 2.445 384 A HA 0.526 4.935 4.320 0.149 0.000 0.242 384 A C 0.398 178.005 177.584 0.038 0.000 1.075 384 A CA 0.349 52.451 52.037 0.108 0.000 0.777 384 A CB -0.229 18.799 19.000 0.048 0.000 1.013 384 A HN 0.588 nan 8.150 nan 0.000 0.493 385 T N 0.062 114.709 114.554 0.154 0.000 2.900 385 T HA 0.578 5.017 4.350 0.149 0.000 0.303 385 T C 0.796 175.558 174.700 0.103 0.000 1.142 385 T CA 0.035 62.192 62.100 0.095 0.000 1.007 385 T CB 1.772 70.746 68.868 0.177 0.000 1.156 385 T HN 1.046 nan 8.240 nan 0.000 0.490 386 A N 0.712 123.566 122.820 0.057 0.000 2.119 386 A HA 0.398 4.808 4.320 0.149 0.000 0.217 386 A C 2.276 179.987 177.584 0.211 0.000 1.153 386 A CA 1.145 53.290 52.037 0.180 0.000 0.692 386 A CB -0.941 18.137 19.000 0.129 0.000 0.799 386 A HN 1.038 nan 8.150 nan 0.000 0.458 387 A N -0.546 122.382 122.820 0.181 0.000 2.125 387 A HA 0.389 4.798 4.320 0.149 0.000 0.219 387 A C 1.333 179.031 177.584 0.190 0.000 1.156 387 A CA 1.207 53.345 52.037 0.169 0.000 0.671 387 A CB -0.435 18.664 19.000 0.165 0.000 0.794 387 A HN 1.114 nan 8.150 nan 0.000 0.459 388 A N 0.994 123.990 122.820 0.294 0.000 2.508 388 A HA 0.624 5.033 4.320 0.149 0.000 0.336 388 A C -2.768 175.114 177.584 0.496 0.000 1.360 388 A CA -1.681 50.551 52.037 0.324 0.000 0.841 388 A CB 0.635 19.876 19.000 0.402 0.000 1.136 388 A HN 0.226 nan 8.150 nan 0.000 0.489 389 P HA 0.366 nan 4.420 nan 0.000 0.278 389 P C 0.277 177.668 177.300 0.152 0.000 1.258 389 P CA -0.060 63.069 63.100 0.050 0.000 0.811 389 P CB 1.332 32.896 31.700 -0.226 0.000 1.063 390 G N 1.512 110.377 108.800 0.109 0.000 2.329 390 G HA2 0.490 4.540 3.960 0.149 0.000 0.309 390 G HA3 0.490 4.540 3.960 0.149 0.000 0.309 390 G C -0.068 174.637 174.900 -0.324 0.000 1.110 390 G CA -0.558 44.412 45.100 -0.217 0.000 0.923 390 G HN 0.377 nan 8.290 nan 0.000 0.430 391 F N 2.619 122.384 119.950 -0.307 0.000 2.535 391 F HA 0.466 5.083 4.527 0.148 0.000 0.332 391 F C -1.628 174.094 175.800 -0.131 0.000 1.208 391 F CA -2.744 54.992 58.000 -0.440 0.000 1.330 391 F CB -0.552 38.354 39.000 -0.156 0.000 1.167 391 F HN 0.239 nan 8.300 nan 0.000 0.597 392 P HA 0.076 nan 4.420 nan 0.000 0.276 392 P C -1.044 176.302 177.300 0.076 0.000 1.253 392 P CA -0.015 63.181 63.100 0.161 0.000 0.766 392 P CB 0.356 32.188 31.700 0.220 0.000 0.845 393 H N 5.001 124.252 119.070 0.302 0.000 2.800 393 H HA 0.182 4.827 4.556 0.149 0.000 0.291 393 H C -1.969 173.461 175.328 0.171 0.000 1.076 393 H CA -1.976 54.224 56.048 0.254 0.000 1.452 393 H CB 0.206 30.172 29.762 0.341 0.000 1.461 393 H HN 0.338 nan 8.280 nan 0.000 0.488 394 P HA 0.135 nan 4.420 nan 0.000 0.287 394 P C -0.572 176.770 177.300 0.069 0.000 1.307 394 P CA -0.262 62.895 63.100 0.095 0.000 0.777 394 P CB 0.156 31.920 31.700 0.106 0.000 0.883 395 F N 2.933 122.880 119.950 -0.005 0.000 2.408 395 F HA 0.318 4.934 4.527 0.149 0.000 0.344 395 F C 1.089 176.940 175.800 0.084 0.000 1.112 395 F CA 0.025 57.995 58.000 -0.051 0.000 1.096 395 F CB 0.880 39.802 39.000 -0.130 0.000 1.129 395 F HN 0.389 nan 8.300 nan 0.000 0.486 396 H N 4.014 123.061 119.070 -0.038 0.000 2.466 396 H HA 0.548 5.193 4.556 0.148 0.000 0.338 396 H C -1.614 173.744 175.328 0.050 0.000 1.091 396 H CA -0.986 55.095 56.048 0.055 0.000 1.207 396 H CB 1.459 31.254 29.762 0.055 0.000 1.466 396 H HN 0.539 nan 8.280 nan 0.000 0.493 397 L N 6.101 127.241 121.223 -0.138 0.000 2.287 397 L HA 0.314 4.743 4.340 0.149 0.000 0.287 397 L C -0.611 175.986 176.870 -0.456 0.000 1.022 397 L CA -0.235 54.487 54.840 -0.198 0.000 0.814 397 L CB 0.508 42.505 42.059 -0.103 0.000 1.217 397 L HN 0.759 nan 8.230 nan 0.000 0.420 398 H N 3.748 122.583 119.070 -0.393 0.000 2.607 398 H HA 0.268 4.913 4.556 0.148 0.000 0.367 398 H C 0.959 176.037 175.328 -0.416 0.000 1.181 398 H CA 0.453 56.354 56.048 -0.246 0.000 1.402 398 H CB 1.042 30.869 29.762 0.109 0.000 1.474 398 H HN 0.951 nan 8.280 nan 0.000 0.596 399 G N 1.539 109.987 108.800 -0.587 0.000 2.175 399 G HA2 -0.242 3.807 3.960 0.149 0.000 0.265 399 G HA3 -0.242 3.807 3.960 0.149 0.000 0.265 399 G C -0.032 174.118 174.900 -1.250 0.000 0.979 399 G CA 0.462 44.685 45.100 -1.462 0.000 0.663 399 G HN 0.803 nan 8.290 nan 0.000 0.533 400 H N -1.247 117.591 119.070 -0.387 0.000 3.046 400 H HA 0.505 5.151 4.556 0.149 0.000 0.363 400 H C -0.604 174.698 175.328 -0.043 0.000 1.203 400 H CA 0.132 55.968 56.048 -0.354 0.000 1.169 400 H CB 1.598 31.097 29.762 -0.439 0.000 1.851 400 H HN 0.184 nan 8.280 nan 0.000 0.546 401 T N 2.251 116.899 114.554 0.157 0.000 2.909 401 T HA 0.558 4.997 4.350 0.149 0.000 0.286 401 T C -0.763 174.051 174.700 0.190 0.000 1.002 401 T CA -0.531 61.666 62.100 0.162 0.000 1.074 401 T CB 0.032 69.109 68.868 0.347 0.000 0.984 401 T HN 0.374 nan 8.240 nan 0.000 0.495 402 F N 1.258 121.311 119.950 0.172 0.000 2.599 402 F HA 0.839 5.454 4.527 0.148 0.000 0.311 402 F C -0.360 175.261 175.800 -0.299 0.000 1.076 402 F CA -1.958 56.063 58.000 0.036 0.000 0.937 402 F CB 0.743 39.763 39.000 0.034 0.000 1.282 402 F HN 0.629 nan 8.300 nan 0.000 0.460 403 A N 1.548 124.155 122.820 -0.355 0.000 2.409 403 A HA 0.581 4.990 4.320 0.149 0.000 0.262 403 A C -0.541 177.005 177.584 -0.064 0.000 1.113 403 A CA -0.589 51.045 52.037 -0.672 0.000 0.790 403 A CB 0.266 18.874 19.000 -0.652 0.000 1.046 403 A HN 0.787 nan 8.150 nan 0.000 0.496 404 V N 5.501 125.400 119.914 -0.024 0.000 2.267 404 V HA 0.079 4.288 4.120 0.149 0.000 0.254 404 V C 1.470 177.542 176.094 -0.037 0.000 1.144 404 V CA 0.318 62.652 62.300 0.056 0.000 0.992 404 V CB 0.042 31.925 31.823 0.101 0.000 1.199 404 V HN 0.894 nan 8.190 nan 0.000 0.493 405 V N 1.774 121.658 119.914 -0.049 0.000 2.515 405 V HA 0.089 4.298 4.120 0.149 0.000 0.250 405 V C 1.051 177.042 176.094 -0.173 0.000 1.058 405 V CA 0.991 63.222 62.300 -0.114 0.000 1.064 405 V CB -0.411 31.353 31.823 -0.098 0.000 0.675 405 V HN 0.683 nan 8.190 nan 0.000 0.461 406 R N 0.084 120.483 120.500 -0.168 0.000 2.532 406 R HA 0.583 5.012 4.340 0.149 0.000 0.297 406 R C -0.746 175.441 176.300 -0.189 0.000 0.984 406 R CA -0.176 55.735 56.100 -0.315 0.000 0.884 406 R CB 2.052 31.971 30.300 -0.635 0.000 1.182 406 R HN 0.417 nan 8.270 nan 0.000 0.442 407 S N 1.481 117.085 115.700 -0.161 0.000 2.713 407 S HA 0.558 5.118 4.470 0.149 0.000 0.283 407 S C -0.485 174.060 174.600 -0.091 0.000 1.161 407 S CA -0.623 57.524 58.200 -0.089 0.000 0.999 407 S CB 1.634 64.807 63.200 -0.046 0.000 1.039 407 S HN 0.732 nan 8.310 nan 0.000 0.548 408 A N 0.277 123.065 122.820 -0.054 0.000 2.488 408 A HA 0.525 4.934 4.320 0.149 0.000 0.249 408 A C 1.323 178.898 177.584 -0.017 0.000 1.083 408 A CA 0.320 52.335 52.037 -0.037 0.000 0.768 408 A CB -1.055 17.932 19.000 -0.021 0.000 1.017 408 A HN 1.707 nan 8.150 nan 0.000 0.496 409 G N 0.735 109.520 108.800 -0.025 0.000 2.175 409 G HA2 -0.113 3.937 3.960 0.149 0.000 0.244 409 G HA3 -0.113 3.937 3.960 0.149 0.000 0.244 409 G C 0.368 175.248 174.900 -0.032 0.000 0.982 409 G CA 0.540 45.633 45.100 -0.012 0.000 0.641 409 G HN 1.810 nan 8.290 nan 0.000 0.527 410 S N -0.794 114.866 115.700 -0.067 0.000 2.513 410 S HA 0.732 5.291 4.470 0.149 0.000 0.299 410 S C 1.066 175.585 174.600 -0.136 0.000 1.087 410 S CA 0.611 58.755 58.200 -0.092 0.000 1.012 410 S CB 1.884 65.019 63.200 -0.109 0.000 1.044 410 S HN 0.438 nan 8.310 nan 0.000 0.485 411 S N 2.001 117.633 115.700 -0.114 0.000 2.535 411 S HA 0.150 4.710 4.470 0.149 0.000 0.214 411 S C 0.716 175.223 174.600 -0.154 0.000 0.980 411 S CA 0.176 58.308 58.200 -0.112 0.000 0.907 411 S CB 0.138 63.311 63.200 -0.045 0.000 0.790 411 S HN 0.928 nan 8.310 nan 0.000 0.510 412 T N -0.289 114.152 114.554 -0.189 0.000 2.929 412 T HA 0.653 5.092 4.350 0.149 0.000 0.284 412 T C -0.852 173.636 174.700 -0.354 0.000 1.014 412 T CA -0.598 61.413 62.100 -0.149 0.000 1.051 412 T CB 0.849 69.679 68.868 -0.063 0.000 1.028 412 T HN 0.065 nan 8.240 nan 0.000 0.485 413 Y N 1.233 121.445 120.300 -0.147 0.000 2.387 413 Y HA 0.565 5.204 4.550 0.148 0.000 0.336 413 Y C 0.514 176.169 175.900 -0.409 0.000 1.067 413 Y CA -1.050 56.851 58.100 -0.332 0.000 1.114 413 Y CB 1.585 39.791 38.460 -0.423 0.000 1.208 413 Y HN 0.685 nan 8.280 nan 0.000 0.458 414 N N 2.176 120.668 118.700 -0.347 0.000 2.573 414 N HA 0.165 4.994 4.740 0.149 0.000 0.262 414 N C -0.973 174.366 175.510 -0.285 0.000 1.029 414 N CA -0.494 52.415 53.050 -0.235 0.000 0.882 414 N CB 0.307 38.733 38.487 -0.103 0.000 1.204 414 N HN 0.539 nan 8.380 nan 0.000 0.519 415 Y N 1.392 121.739 120.300 0.079 0.000 2.510 415 Y HA 0.186 4.825 4.550 0.148 0.000 0.273 415 Y C 1.927 177.869 175.900 0.070 0.000 1.119 415 Y CA -0.027 58.111 58.100 0.064 0.000 1.286 415 Y CB 0.075 38.562 38.460 0.045 0.000 1.061 415 Y HN 0.469 nan 8.280 nan 0.000 0.542 416 N N 1.555 120.367 118.700 0.187 0.000 2.251 416 N HA -0.100 4.729 4.740 0.149 0.000 0.181 416 N C -0.139 175.446 175.510 0.126 0.000 1.019 416 N CA 1.437 54.574 53.050 0.144 0.000 0.862 416 N CB -0.126 38.430 38.487 0.115 0.000 0.992 416 N HN 0.571 nan 8.380 nan 0.000 0.429 417 N N -1.667 117.099 118.700 0.110 0.000 2.605 417 N HA 0.215 5.044 4.740 0.149 0.000 0.265 417 N C -3.049 172.528 175.510 0.112 0.000 1.625 417 N CA -0.936 52.186 53.050 0.119 0.000 0.862 417 N CB 1.548 40.089 38.487 0.090 0.000 1.415 417 N HN 0.033 nan 8.380 nan 0.000 0.513 418 P HA 0.053 nan 4.420 nan 0.000 0.276 418 P C 0.543 177.920 177.300 0.129 0.000 1.252 418 P CA -0.219 62.919 63.100 0.062 0.000 0.802 418 P CB 1.700 33.394 31.700 -0.010 0.000 1.035 419 V N 2.280 122.249 119.914 0.091 0.000 2.901 419 V HA -0.056 4.153 4.120 0.149 0.000 0.307 419 V C -0.621 175.558 176.094 0.142 0.000 1.084 419 V CA 0.621 63.002 62.300 0.135 0.000 1.184 419 V CB -0.869 31.008 31.823 0.090 0.000 0.941 419 V HN 0.313 nan 8.190 nan 0.000 0.493 420 Y N 6.695 127.008 120.300 0.021 0.000 2.352 420 Y HA 0.709 5.348 4.550 0.148 0.000 0.339 420 Y C 0.554 176.382 175.900 -0.120 0.000 0.992 420 Y CA -0.523 57.565 58.100 -0.021 0.000 1.100 420 Y CB 1.394 39.860 38.460 0.010 0.000 1.192 420 Y HN 0.750 nan 8.280 nan 0.000 0.458 421 R N 0.180 120.549 120.500 -0.218 0.000 3.006 421 R HA 0.542 4.971 4.340 0.149 0.000 0.261 421 R C -1.052 174.764 176.300 -0.806 0.000 1.113 421 R CA -0.600 55.295 56.100 -0.343 0.000 0.973 421 R CB 0.876 31.050 30.300 -0.209 0.000 1.341 421 R HN 0.490 nan 8.270 nan 0.000 0.437 422 D N -0.915 119.179 120.400 -0.510 0.000 2.510 422 D HA 0.183 4.912 4.640 0.149 0.000 0.234 422 D C -0.455 175.980 176.300 0.226 0.000 1.178 422 D CA -0.045 53.740 54.000 -0.359 0.000 0.816 422 D CB 0.865 41.671 40.800 0.010 0.000 1.143 422 D HN 0.157 nan 8.370 nan 0.000 0.526 423 V N 0.949 120.970 119.914 0.178 0.000 2.588 423 V HA 0.645 4.855 4.120 0.149 0.000 0.304 423 V C -0.894 175.351 176.094 0.253 0.000 1.042 423 V CA -1.081 61.396 62.300 0.295 0.000 0.877 423 V CB 2.226 34.119 31.823 0.116 0.000 0.996 423 V HN 0.056 nan 8.190 nan 0.000 0.425 424 V N 3.811 123.901 119.914 0.293 0.000 2.686 424 V HA 0.572 4.782 4.120 0.149 0.000 0.306 424 V C 0.072 176.161 176.094 -0.009 0.000 1.065 424 V CA -0.216 62.180 62.300 0.160 0.000 0.894 424 V CB 2.512 34.503 31.823 0.280 0.000 1.004 424 V HN 0.979 nan 8.190 nan 0.000 0.424 425 S N 3.480 119.010 115.700 -0.283 0.000 2.510 425 S HA 0.142 4.702 4.470 0.149 0.000 0.279 425 S C 1.332 175.843 174.600 -0.149 0.000 1.284 425 S CA 0.354 58.274 58.200 -0.467 0.000 1.059 425 S CB 0.950 63.423 63.200 -1.210 0.000 0.901 425 S HN 1.187 nan 8.310 nan 0.000 0.491 426 T N 2.529 117.095 114.554 0.019 0.000 3.129 426 T HA 0.443 4.882 4.350 0.149 0.000 0.251 426 T C 1.347 176.094 174.700 0.078 0.000 1.117 426 T CA 0.498 62.655 62.100 0.095 0.000 1.034 426 T CB -0.798 68.229 68.868 0.266 0.000 0.968 426 T HN 1.460 nan 8.240 nan 0.000 0.526 427 G N 1.544 110.371 108.800 0.045 0.000 2.498 427 G HA2 0.201 4.250 3.960 0.149 0.000 0.251 427 G HA3 0.201 4.250 3.960 0.149 0.000 0.251 427 G C -0.064 174.886 174.900 0.083 0.000 1.170 427 G CA -0.186 44.946 45.100 0.052 0.000 0.944 427 G HN 1.378 nan 8.290 nan 0.000 0.567 428 A N 0.313 123.120 122.820 -0.022 0.000 2.384 428 A HA 0.891 5.300 4.320 0.149 0.000 0.312 428 A C -2.757 174.637 177.584 -0.317 0.000 1.113 428 A CA -0.960 50.933 52.037 -0.239 0.000 0.779 428 A CB 1.368 20.319 19.000 -0.082 0.000 1.307 428 A HN 0.650 nan 8.150 nan 0.000 0.436 429 P HA 0.218 nan 4.420 nan 0.000 0.258 429 P C 1.003 178.205 177.300 -0.164 0.000 1.172 429 P CA 2.325 65.242 63.100 -0.305 0.000 0.762 429 P CB 0.400 31.901 31.700 -0.332 0.000 0.764 430 G N 2.490 111.224 108.800 -0.109 0.000 2.391 430 G HA2 -0.159 3.890 3.960 0.149 0.000 0.204 430 G HA3 -0.159 3.890 3.960 0.149 0.000 0.204 430 G C 0.055 174.913 174.900 -0.069 0.000 1.012 430 G CA -0.439 44.616 45.100 -0.075 0.000 0.651 430 G HN 0.470 nan 8.290 nan 0.000 0.494 431 D N 0.634 120.987 120.400 -0.078 0.000 2.368 431 D HA 0.439 5.168 4.640 0.149 0.000 0.240 431 D C 0.127 176.378 176.300 -0.081 0.000 1.169 431 D CA 0.359 54.314 54.000 -0.075 0.000 0.906 431 D CB 0.782 41.545 40.800 -0.061 0.000 1.187 431 D HN 0.192 nan 8.370 nan 0.000 0.435 432 N N 0.909 119.552 118.700 -0.094 0.000 2.697 432 N HA 0.074 4.903 4.740 0.149 0.000 0.253 432 N C -1.493 173.953 175.510 -0.106 0.000 1.604 432 N CA -0.272 52.723 53.050 -0.091 0.000 0.772 432 N CB 0.366 38.829 38.487 -0.040 0.000 1.267 432 N HN -0.017 nan 8.380 nan 0.000 0.510 433 V N 1.489 121.337 119.914 -0.110 0.000 2.557 433 V HA 0.128 4.337 4.120 0.149 0.000 0.301 433 V C 0.414 176.443 176.094 -0.107 0.000 1.026 433 V CA 0.683 62.917 62.300 -0.110 0.000 1.137 433 V CB 0.556 32.329 31.823 -0.082 0.000 0.917 433 V HN 0.402 nan 8.190 nan 0.000 0.484 434 T N 6.751 121.255 114.554 -0.083 0.000 2.879 434 T HA 0.660 5.099 4.350 0.149 0.000 0.290 434 T C -0.370 174.303 174.700 -0.046 0.000 0.993 434 T CA -0.302 61.777 62.100 -0.036 0.000 0.975 434 T CB 1.295 70.233 68.868 0.116 0.000 0.981 434 T HN 0.647 nan 8.240 nan 0.000 0.439 435 I N 0.037 120.553 120.570 -0.090 0.000 2.846 435 I HA 0.871 5.131 4.170 0.149 0.000 0.307 435 I C -0.826 175.291 176.117 0.000 0.000 1.053 435 I CA -1.318 59.928 61.300 -0.089 0.000 1.050 435 I CB 2.175 39.926 38.000 -0.415 0.000 1.239 435 I HN 0.385 nan 8.210 nan 0.000 0.439 436 R N 3.253 123.799 120.500 0.076 0.000 2.604 436 R HA 0.695 5.124 4.340 0.149 0.000 0.281 436 R C -1.617 174.809 176.300 0.210 0.000 1.020 436 R CA -0.565 55.571 56.100 0.060 0.000 0.899 436 R CB 2.404 32.719 30.300 0.025 0.000 1.205 436 R HN 0.764 nan 8.270 nan 0.000 0.450 437 F N -1.490 118.453 119.950 -0.012 0.000 2.692 437 F HA 0.658 5.275 4.527 0.149 0.000 0.320 437 F C -0.921 174.863 175.800 -0.026 0.000 1.123 437 F CA -1.532 56.472 58.000 0.006 0.000 0.961 437 F CB 1.293 40.265 39.000 -0.046 0.000 1.383 437 F HN 0.126 nan 8.300 nan 0.000 0.483 438 R N 0.313 120.889 120.500 0.127 0.000 2.460 438 R HA 0.438 4.867 4.340 0.149 0.000 0.303 438 R C -0.870 175.509 176.300 0.131 0.000 0.968 438 R CA -0.732 55.392 56.100 0.041 0.000 0.889 438 R CB 1.640 31.996 30.300 0.093 0.000 1.123 438 R HN 0.792 nan 8.270 nan 0.000 0.455 439 T N -0.753 113.838 114.554 0.062 0.000 3.455 439 T HA 0.056 4.495 4.350 0.149 0.000 0.286 439 T C 0.164 175.000 174.700 0.228 0.000 1.157 439 T CA -0.710 61.507 62.100 0.195 0.000 1.090 439 T CB -0.195 68.753 68.868 0.133 0.000 1.112 439 T HN 0.611 nan 8.240 nan 0.000 0.779 440 D N 0.738 121.319 120.400 0.300 0.000 2.501 440 D HA 0.112 4.841 4.640 0.149 0.000 0.224 440 D C 0.027 176.495 176.300 0.279 0.000 1.202 440 D CA -0.610 53.519 54.000 0.216 0.000 0.829 440 D CB 0.099 40.971 40.800 0.120 0.000 1.023 440 D HN 0.408 nan 8.370 nan 0.000 0.499 441 N N 1.003 119.883 118.700 0.300 0.000 2.685 441 N HA 0.261 5.090 4.740 0.149 0.000 0.252 441 N C -3.049 172.685 175.510 0.373 0.000 1.261 441 N CA -1.429 51.764 53.050 0.239 0.000 0.768 441 N CB 1.563 39.988 38.487 -0.103 0.000 1.304 441 N HN -0.185 nan 8.380 nan 0.000 0.536 442 P HA 0.364 nan 4.420 nan 0.000 0.267 442 P C 0.050 177.423 177.300 0.122 0.000 1.205 442 P CA 0.393 63.597 63.100 0.173 0.000 0.765 442 P CB 0.728 32.464 31.700 0.060 0.000 0.828 443 G N 3.349 112.157 108.800 0.013 0.000 2.350 443 G HA2 0.243 4.293 3.960 0.149 0.000 0.304 443 G HA3 0.243 4.293 3.960 0.149 0.000 0.304 443 G C -3.468 171.074 174.900 -0.597 0.000 1.421 443 G CA -0.882 43.965 45.100 -0.422 0.000 0.934 443 G HN 0.261 nan 8.290 nan 0.000 0.632 444 P HA 0.442 nan 4.420 nan 0.000 0.287 444 P C -1.233 175.662 177.300 -0.675 0.000 1.281 444 P CA -0.070 62.757 63.100 -0.455 0.000 0.781 444 P CB 0.419 31.949 31.700 -0.284 0.000 0.903 445 W N 3.006 124.318 121.300 0.020 0.000 2.683 445 W HA 0.360 5.109 4.660 0.150 0.000 0.329 445 W C -0.277 176.262 176.519 0.033 0.000 1.037 445 W CA -0.847 56.507 57.345 0.014 0.000 1.232 445 W CB 1.217 30.742 29.460 0.108 0.000 1.390 445 W HN 0.218 nan 8.180 nan 0.000 0.465 446 F N 4.298 124.200 119.950 -0.079 0.000 2.538 446 F HA 0.274 4.891 4.527 0.150 0.000 0.371 446 F C -0.066 175.761 175.800 0.044 0.000 1.087 446 F CA -0.861 57.028 58.000 -0.185 0.000 1.250 446 F CB 0.469 39.128 39.000 -0.569 0.000 1.110 446 F HN 0.073 nan 8.300 nan 0.000 0.570 447 L N 7.241 128.629 121.223 0.276 0.000 2.342 447 L HA 0.430 4.859 4.340 0.149 0.000 0.276 447 L C -1.143 175.742 176.870 0.025 0.000 0.997 447 L CA -0.211 54.698 54.840 0.115 0.000 0.838 447 L CB 0.757 42.887 42.059 0.119 0.000 1.224 447 L HN 0.763 nan 8.230 nan 0.000 0.416 448 H N 1.534 120.467 119.070 -0.228 0.000 2.981 448 H HA 0.470 5.115 4.556 0.149 0.000 0.327 448 H C -1.145 173.504 175.328 -1.131 0.000 1.342 448 H CA -1.022 54.630 56.048 -0.661 0.000 1.123 448 H CB 0.783 30.015 29.762 -0.884 0.000 1.851 448 H HN 0.620 nan 8.280 nan 0.000 0.531 449 C N 2.159 120.616 119.300 -1.404 0.000 2.576 449 C HA 0.138 4.688 4.460 0.149 0.000 0.401 449 C C 1.289 176.058 174.990 -0.369 0.000 1.314 449 C CA -0.132 58.163 59.018 -1.206 0.000 1.855 449 C CB -1.082 26.053 27.740 -1.009 0.000 2.537 449 C HN 0.979 nan 8.230 nan 0.000 0.578 450 H N 3.977 122.888 119.070 -0.265 0.000 2.547 450 H HA 0.212 4.857 4.556 0.148 0.000 0.266 450 H C 0.580 175.889 175.328 -0.033 0.000 0.988 450 H CA 0.521 56.545 56.048 -0.039 0.000 1.147 450 H CB 0.117 29.885 29.762 0.010 0.000 1.365 450 H HN 0.667 nan 8.280 nan 0.000 0.589 451 I N 1.716 122.287 120.570 0.002 0.000 2.576 451 I HA -0.121 4.138 4.170 0.149 0.000 0.288 451 I C 1.478 177.441 176.117 -0.256 0.000 1.126 451 I CA 0.118 61.330 61.300 -0.146 0.000 1.362 451 I CB 0.587 38.419 38.000 -0.281 0.000 1.419 451 I HN -0.001 nan 8.210 nan 0.000 0.533 452 D N 4.915 125.076 120.400 -0.398 0.000 2.219 452 D HA -0.173 4.556 4.640 0.149 0.000 0.205 452 D C 1.724 177.788 176.300 -0.395 0.000 0.970 452 D CA 1.621 55.351 54.000 -0.451 0.000 0.851 452 D CB 0.142 40.538 40.800 -0.673 0.000 0.943 452 D HN 0.463 nan 8.370 nan 0.000 0.488 453 F N -0.547 119.314 119.950 -0.148 0.000 2.407 453 F HA 0.040 4.656 4.527 0.149 0.000 0.299 453 F C 2.223 178.111 175.800 0.147 0.000 1.097 453 F CA 0.901 58.869 58.000 -0.053 0.000 1.422 453 F CB -0.677 38.264 39.000 -0.097 0.000 1.067 453 F HN 0.254 nan 8.300 nan 0.000 0.539 454 H N -1.293 117.855 119.070 0.130 0.000 2.431 454 H HA -0.013 4.632 4.556 0.149 0.000 0.295 454 H C 2.088 177.412 175.328 -0.007 0.000 1.038 454 H CA 0.492 56.534 56.048 -0.011 0.000 1.360 454 H CB -0.049 29.491 29.762 -0.371 0.000 1.433 454 H HN 0.134 nan 8.280 nan 0.000 0.536 455 L N 1.589 122.840 121.223 0.048 0.000 2.042 455 L HA -0.175 4.254 4.340 0.149 0.000 0.210 455 L C 2.142 179.065 176.870 0.089 0.000 1.076 455 L CA 1.703 56.520 54.840 -0.037 0.000 0.749 455 L CB -0.436 41.479 42.059 -0.240 0.000 0.893 455 L HN 0.175 nan 8.230 nan 0.000 0.432 456 E N 0.082 120.350 120.200 0.114 0.000 2.097 456 E HA -0.187 4.252 4.350 0.149 0.000 0.196 456 E C 1.809 178.548 176.600 0.232 0.000 1.000 456 E CA 1.437 57.940 56.400 0.171 0.000 0.804 456 E CB -0.289 29.507 29.700 0.161 0.000 0.740 456 E HN 0.625 nan 8.360 nan 0.000 0.454 457 A N -0.397 122.612 122.820 0.315 0.000 2.291 457 A HA 0.296 4.705 4.320 0.149 0.000 0.220 457 A C 1.363 179.180 177.584 0.388 0.000 1.262 457 A CA 0.970 53.228 52.037 0.368 0.000 0.867 457 A CB -0.371 18.959 19.000 0.550 0.000 0.888 457 A HN 0.282 nan 8.150 nan 0.000 0.487 458 G N -1.589 107.420 108.800 0.349 0.000 2.141 458 G HA2 -0.271 3.779 3.960 0.149 0.000 0.242 458 G HA3 -0.271 3.779 3.960 0.149 0.000 0.242 458 G C 0.133 175.298 174.900 0.442 0.000 0.982 458 G CA 0.034 45.368 45.100 0.389 0.000 0.662 458 G HN 0.603 nan 8.290 nan 0.000 0.527 459 F N 1.565 121.578 119.950 0.103 0.000 2.678 459 F HA 0.490 5.106 4.527 0.148 0.000 0.358 459 F C 0.758 176.491 175.800 -0.111 0.000 1.256 459 F CA 0.100 58.060 58.000 -0.065 0.000 1.278 459 F CB -0.209 38.479 39.000 -0.519 0.000 1.681 459 F HN 0.506 nan 8.300 nan 0.000 0.661 460 A N 2.850 125.765 122.820 0.159 0.000 2.594 460 A HA 0.626 5.035 4.320 0.149 0.000 0.296 460 A C -1.417 176.277 177.584 0.184 0.000 1.056 460 A CA -0.599 51.402 52.037 -0.060 0.000 0.693 460 A CB 1.291 19.982 19.000 -0.515 0.000 1.278 460 A HN 0.391 nan 8.150 nan 0.000 0.408 461 V N -1.248 118.782 119.914 0.194 0.000 3.141 461 V HA 0.952 5.161 4.120 0.149 0.000 0.312 461 V C -0.739 175.588 176.094 0.388 0.000 1.157 461 V CA -0.922 61.603 62.300 0.376 0.000 1.041 461 V CB 1.660 33.766 31.823 0.471 0.000 1.071 461 V HN 1.026 nan 8.190 nan 0.000 0.441 462 V N 3.076 123.235 119.914 0.408 0.000 2.448 462 V HA 0.493 4.703 4.120 0.149 0.000 0.295 462 V C -0.095 176.191 176.094 0.320 0.000 1.025 462 V CA -0.517 61.969 62.300 0.309 0.000 0.859 462 V CB 1.681 33.612 31.823 0.180 0.000 0.988 462 V HN 0.858 nan 8.190 nan 0.000 0.431 463 M N 4.242 124.021 119.600 0.297 0.000 2.135 463 M HA 0.409 4.978 4.480 0.149 0.000 0.345 463 M C 0.315 176.767 176.300 0.253 0.000 1.340 463 M CA -0.254 55.233 55.300 0.311 0.000 1.162 463 M CB 0.776 33.579 32.600 0.338 0.000 1.570 463 M HN 0.712 nan 8.290 nan 0.000 0.454 464 A N 4.058 127.002 122.820 0.206 0.000 2.650 464 A HA 0.316 4.726 4.320 0.149 0.000 0.320 464 A C 0.225 177.900 177.584 0.152 0.000 1.466 464 A CA -0.506 51.606 52.037 0.125 0.000 1.099 464 A CB -0.225 18.825 19.000 0.084 0.000 1.136 464 A HN 0.786 nan 8.150 nan 0.000 0.532 465 E N 2.933 123.249 120.200 0.193 0.000 2.146 465 E HA 0.289 4.728 4.350 0.149 0.000 0.282 465 E C -0.697 176.007 176.600 0.173 0.000 0.989 465 E CA -0.446 56.102 56.400 0.246 0.000 0.799 465 E CB 0.460 30.426 29.700 0.443 0.000 1.088 465 E HN 0.583 nan 8.360 nan 0.000 0.397 466 D N 4.446 124.928 120.400 0.136 0.000 2.737 466 D HA -0.220 4.509 4.640 0.149 0.000 0.238 466 D C 0.548 176.888 176.300 0.066 0.000 1.157 466 D CA 0.708 54.767 54.000 0.098 0.000 0.694 466 D CB -1.111 39.755 40.800 0.110 0.000 1.021 466 D HN 0.696 nan 8.370 nan 0.000 0.420 467 I N 0.248 120.851 120.570 0.054 0.000 2.113 467 I HA -0.262 3.997 4.170 0.149 0.000 0.242 467 I C -0.459 175.672 176.117 0.023 0.000 1.064 467 I CA 1.522 62.840 61.300 0.031 0.000 1.320 467 I CB -0.987 37.032 38.000 0.030 0.000 1.028 467 I HN 0.314 nan 8.210 nan 0.000 0.406 468 P HA -0.165 nan 4.420 nan 0.000 0.218 468 P C 0.620 177.933 177.300 0.022 0.000 1.146 468 P CA 1.525 64.639 63.100 0.024 0.000 0.813 468 P CB -0.038 31.679 31.700 0.028 0.000 0.778 469 D N -2.235 118.181 120.400 0.027 0.000 2.395 469 D HA 0.062 4.791 4.640 0.149 0.000 0.213 469 D C 1.696 178.001 176.300 0.008 0.000 1.110 469 D CA 0.024 54.038 54.000 0.024 0.000 0.835 469 D CB 0.113 40.937 40.800 0.039 0.000 0.965 469 D HN -0.017 nan 8.370 nan 0.000 0.505 470 V N 1.482 121.393 119.914 -0.003 0.000 2.295 470 V HA -0.245 3.964 4.120 0.149 0.000 0.246 470 V C 2.600 178.669 176.094 -0.043 0.000 1.049 470 V CA 2.136 64.416 62.300 -0.034 0.000 1.024 470 V CB -0.519 31.272 31.823 -0.052 0.000 0.648 470 V HN 0.229 nan 8.190 nan 0.000 0.447 471 A N -0.273 122.530 122.820 -0.029 0.000 1.898 471 A HA -0.068 4.341 4.320 0.149 0.000 0.216 471 A C 2.393 179.964 177.584 -0.021 0.000 1.181 471 A CA 2.024 54.043 52.037 -0.030 0.000 0.620 471 A CB -0.749 18.241 19.000 -0.015 0.000 0.819 471 A HN 0.562 nan 8.150 nan 0.000 0.442 472 A N -0.962 121.854 122.820 -0.006 0.000 1.873 472 A HA -0.058 4.351 4.320 0.149 0.000 0.215 472 A C 2.276 179.865 177.584 0.009 0.000 1.186 472 A CA 2.193 54.232 52.037 0.004 0.000 0.616 472 A CB -1.230 17.779 19.000 0.014 0.000 0.823 472 A HN 0.418 nan 8.150 nan 0.000 0.442 473 T N 0.698 115.254 114.554 0.004 0.000 2.915 473 T HA -0.042 4.397 4.350 0.149 0.000 0.269 473 T C 0.655 175.353 174.700 -0.003 0.000 1.071 473 T CA 1.074 63.174 62.100 0.000 0.000 1.132 473 T CB -0.245 68.603 68.868 -0.034 0.000 0.878 473 T HN 0.450 nan 8.240 nan 0.000 0.479 474 N N 2.162 120.854 118.700 -0.012 0.000 2.990 474 N HA 0.200 5.029 4.740 0.149 0.000 0.288 474 N C -2.988 172.530 175.510 0.013 0.000 1.624 474 N CA -1.033 52.028 53.050 0.019 0.000 0.961 474 N CB 1.106 39.573 38.487 -0.033 0.000 1.259 474 N HN 0.306 nan 8.380 nan 0.000 0.489 475 P HA -0.032 nan 4.420 nan 0.000 0.263 475 P C 0.252 177.454 177.300 -0.163 0.000 1.195 475 P CA 0.032 63.104 63.100 -0.047 0.000 0.762 475 P CB 0.742 32.436 31.700 -0.010 0.000 0.799 476 V N 2.726 122.450 119.914 -0.317 0.000 2.481 476 V HA 0.655 4.864 4.120 0.149 0.000 0.286 476 V C -1.860 173.967 176.094 -0.445 0.000 1.042 476 V CA -1.938 59.973 62.300 -0.648 0.000 0.928 476 V CB 1.000 32.417 31.823 -0.675 0.000 0.986 476 V HN 0.449 nan 8.190 nan 0.000 0.462 477 P HA 0.447 nan 4.420 nan 0.000 0.287 477 P C -0.436 176.795 177.300 -0.114 0.000 1.296 477 P CA -0.396 62.523 63.100 -0.303 0.000 0.811 477 P CB 2.079 33.548 31.700 -0.384 0.000 1.211 478 Q N -0.527 119.254 119.800 -0.031 0.000 2.402 478 Q HA 0.204 4.633 4.340 0.149 0.000 0.231 478 Q C 1.810 177.837 176.000 0.046 0.000 0.888 478 Q CA 1.244 57.052 55.803 0.009 0.000 0.938 478 Q CB -0.944 27.794 28.738 -0.001 0.000 1.086 478 Q HN 0.454 nan 8.270 nan 0.000 0.543 479 A N -0.267 122.599 122.820 0.077 0.000 1.930 479 A HA -0.126 4.284 4.320 0.149 0.000 0.217 479 A C 1.870 179.578 177.584 0.206 0.000 1.175 479 A CA 1.220 53.357 52.037 0.167 0.000 0.627 479 A CB -1.130 18.016 19.000 0.243 0.000 0.815 479 A HN 0.656 nan 8.150 nan 0.000 0.443 480 W N 1.160 122.499 121.300 0.065 0.000 2.363 480 W HA -0.141 4.609 4.660 0.150 0.000 0.296 480 W C 2.141 178.566 176.519 -0.157 0.000 1.212 480 W CA 1.840 59.125 57.345 -0.100 0.000 1.260 480 W CB -0.078 29.313 29.460 -0.114 0.000 1.131 480 W HN 0.279 nan 8.180 nan 0.000 0.530 481 S N 0.283 116.031 115.700 0.081 0.000 2.453 481 S HA -0.151 4.408 4.470 0.149 0.000 0.231 481 S C 1.052 175.546 174.600 -0.176 0.000 1.005 481 S CA 1.397 59.566 58.200 -0.051 0.000 0.949 481 S CB -0.349 62.905 63.200 0.090 0.000 0.774 481 S HN 0.299 nan 8.310 nan 0.000 0.510 482 D N 1.479 121.792 120.400 -0.145 0.000 2.323 482 D HA 0.092 4.821 4.640 0.149 0.000 0.209 482 D C 1.746 177.908 176.300 -0.230 0.000 0.973 482 D CA 0.267 54.183 54.000 -0.139 0.000 0.874 482 D CB -0.197 40.565 40.800 -0.063 0.000 0.930 482 D HN 0.326 nan 8.370 nan 0.000 0.521 483 L N 0.273 121.269 121.223 -0.377 0.000 2.012 483 L HA -0.224 4.205 4.340 0.149 0.000 0.210 483 L C 2.552 179.230 176.870 -0.319 0.000 1.073 483 L CA 1.093 55.668 54.840 -0.440 0.000 0.748 483 L CB -0.469 41.162 42.059 -0.714 0.000 0.891 483 L HN 0.139 nan 8.230 nan 0.000 0.431 484 c N -0.372 118.024 118.600 -0.340 0.000 2.489 484 c HA -0.038 4.621 4.570 0.149 0.000 0.279 484 c C 0.359 174.402 174.090 -0.079 0.000 1.266 484 c CA 0.580 56.800 56.329 -0.183 0.000 1.707 484 c CB -1.646 40.738 42.510 -0.210 0.000 2.059 484 c HN 0.398 nan 8.230 nan 0.000 0.481 485 P HA -0.113 nan 4.420 nan 0.000 0.216 485 P C 1.262 178.522 177.300 -0.067 0.000 1.150 485 P CA 2.016 65.075 63.100 -0.068 0.000 0.843 485 P CB -0.442 31.217 31.700 -0.068 0.000 0.787 486 T N -1.240 113.254 114.554 -0.101 0.000 2.777 486 T HA -0.187 4.252 4.350 0.149 0.000 0.266 486 T C 1.764 176.410 174.700 -0.090 0.000 1.040 486 T CA 1.221 63.240 62.100 -0.134 0.000 1.141 486 T CB -1.099 67.597 68.868 -0.287 0.000 0.868 486 T HN 0.074 nan 8.240 nan 0.000 0.444 487 Y N 2.159 122.365 120.300 -0.156 0.000 2.200 487 Y HA -0.106 4.527 4.550 0.139 0.000 0.290 487 Y C 1.921 177.803 175.900 -0.030 0.000 1.137 487 Y CA 1.222 59.270 58.100 -0.086 0.000 1.163 487 Y CB -0.271 38.139 38.460 -0.085 0.000 0.988 487 Y HN 0.114 nan 8.280 nan 0.000 0.518 488 D N -0.052 120.331 120.400 -0.028 0.000 2.269 488 D HA -0.069 4.660 4.640 0.149 0.000 0.208 488 D C 2.047 178.276 176.300 -0.118 0.000 0.963 488 D CA 1.126 55.085 54.000 -0.068 0.000 0.864 488 D CB -0.301 40.505 40.800 0.010 0.000 0.936 488 D HN 0.473 nan 8.370 nan 0.000 0.505 489 A N 0.330 123.087 122.820 -0.105 0.000 2.167 489 A HA 0.048 4.457 4.320 0.149 0.000 0.214 489 A C 1.201 178.721 177.584 -0.107 0.000 1.151 489 A CA 0.044 52.030 52.037 -0.085 0.000 0.735 489 A CB -0.298 18.669 19.000 -0.054 0.000 0.802 489 A HN 0.152 nan 8.150 nan 0.000 0.467 490 L N 1.223 122.340 121.223 -0.177 0.000 2.426 490 L HA 0.117 4.546 4.340 0.149 0.000 0.271 490 L C 0.391 177.167 176.870 -0.157 0.000 1.169 490 L CA -0.485 54.252 54.840 -0.171 0.000 0.836 490 L CB 0.871 42.776 42.059 -0.256 0.000 1.112 490 L HN 0.097 nan 8.230 nan 0.000 0.465 491 S N 3.411 119.046 115.700 -0.107 0.000 2.562 491 S HA 0.077 4.636 4.470 0.149 0.000 0.281 491 S C -1.523 173.006 174.600 -0.119 0.000 1.333 491 S CA -0.898 57.243 58.200 -0.099 0.000 1.052 491 S CB 0.907 64.060 63.200 -0.079 0.000 0.884 491 S HN 0.481 nan 8.310 nan 0.000 0.506 492 P HA -0.116 nan 4.420 nan 0.000 0.224 492 P C 0.404 177.593 177.300 -0.186 0.000 1.142 492 P CA 0.968 64.014 63.100 -0.089 0.000 0.778 492 P CB 0.126 31.794 31.700 -0.054 0.000 0.764 493 D N -1.458 118.788 120.400 -0.258 0.000 2.162 493 D HA -0.084 4.645 4.640 0.149 0.000 0.205 493 D C 0.963 176.921 176.300 -0.570 0.000 0.964 493 D CA 0.894 54.601 54.000 -0.489 0.000 0.847 493 D CB -0.176 40.463 40.800 -0.269 0.000 0.988 493 D HN -0.011 nan 8.370 nan 0.000 0.480 494 D N -0.956 119.353 120.400 -0.151 0.000 3.671 494 D HA -0.174 4.555 4.640 0.149 0.000 0.204 494 D C 0.250 176.602 176.300 0.087 0.000 1.267 494 D CA 1.394 55.380 54.000 -0.023 0.000 2.305 494 D CB -0.896 39.871 40.800 -0.055 0.000 1.237 494 D HN 0.282 nan 8.370 nan 0.000 0.443 495 Q N 0.807 120.691 119.800 0.139 0.000 2.382 495 Q HA 0.491 4.920 4.340 0.149 0.000 0.229 495 Q C 0.861 177.095 176.000 0.391 0.000 1.006 495 Q CA 0.537 56.497 55.803 0.263 0.000 0.916 495 Q CB 1.297 30.183 28.738 0.246 0.000 1.235 495 Q HN 0.585 nan 8.270 nan 0.000 0.512 496 G N 0.000 108.995 108.800 0.324 0.000 5.446 496 G HA2 0.000 4.049 3.960 0.149 0.000 0.244 496 G HA3 0.000 4.049 3.960 0.149 0.000 0.244 496 G CA 0.000 45.370 45.100 0.450 0.000 0.502 496 G HN 0.000 nan 8.290 nan 0.000 0.925