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 1sg3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFFSLADEA EFKSIIISKN KAVDVIGSKL GGQVVSFSDE WFASAENLIQ DATA SEQUENCE PTAPIRDXXX XXXXXXWYDG WETRRHNEME YDWVIIKMGV AAAHIIGGEI DATA SEQUENCE DTAFFNGNHA PFVSIEALYD EGEEGNIVED DSRWVEIVEK FECGPSQRHL DATA SEQUENCE FVRGNGLTKE RFTHIKLKMY PDGGIARFRL YGRVVPPXXX XXXXIIDLAY DATA SEQUENCE VCNGAVALKY SDQHFGSVDN LLLPGRGHDM SDGWETKRSR QPGHTDWAVI DATA SEQUENCE QLGRESSFIE KIIVDTAHFR GNFPQFITVE GCLKXXXXXX XXXXXTWVEL DATA SEQUENCE VGKSKTGPDK EHVYEIRKSI RVSHVKLTII PDGGVKRIRV WGYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 K N 3.286 123.652 120.400 -0.057 0.000 2.156 2 K HA 0.786 5.107 4.320 0.002 0.000 0.254 2 K C -1.443 175.115 176.600 -0.071 0.000 0.950 2 K CA -0.027 56.239 56.287 -0.036 0.000 0.849 2 K CB 1.568 34.088 32.500 0.034 0.000 1.100 2 K HN 0.396 nan 8.250 nan 0.000 0.434 3 F N 1.328 121.308 119.950 0.049 0.000 2.470 3 F HA 0.561 5.089 4.527 0.002 0.000 0.329 3 F C -0.410 175.376 175.800 -0.023 0.000 1.072 3 F CA -0.610 57.465 58.000 0.126 0.000 0.989 3 F CB 1.026 40.050 39.000 0.040 0.000 1.193 3 F HN 0.262 nan 8.300 nan 0.000 0.481 4 F N 0.454 120.514 119.950 0.183 0.000 2.540 4 F HA 0.436 4.964 4.527 0.002 0.000 0.317 4 F C 0.172 175.977 175.800 0.008 0.000 1.104 4 F CA -1.056 56.987 58.000 0.071 0.000 0.913 4 F CB 1.923 40.944 39.000 0.035 0.000 1.170 4 F HN 0.382 nan 8.300 nan 0.000 0.450 5 S N 2.746 118.527 115.700 0.135 0.000 2.645 5 S HA 0.414 4.885 4.470 0.002 0.000 0.266 5 S C 1.163 175.797 174.600 0.057 0.000 1.258 5 S CA -0.712 57.521 58.200 0.055 0.000 0.990 5 S CB 0.756 63.969 63.200 0.021 0.000 0.967 5 S HN 0.697 nan 8.310 nan 0.000 0.556 6 L N 0.876 122.106 121.223 0.011 0.000 2.043 6 L HA -0.139 4.202 4.340 0.002 0.000 0.212 6 L C 2.801 179.695 176.870 0.040 0.000 1.075 6 L CA 1.745 56.592 54.840 0.011 0.000 0.752 6 L CB -1.017 41.036 42.059 -0.010 0.000 0.891 6 L HN 0.940 nan 8.230 nan 0.000 0.432 7 A N -1.168 121.676 122.820 0.040 0.000 2.263 7 A HA -0.127 4.194 4.320 0.002 0.000 0.205 7 A C 0.773 178.407 177.584 0.083 0.000 1.226 7 A CA 1.315 53.381 52.037 0.049 0.000 0.810 7 A CB -0.456 18.564 19.000 0.033 0.000 0.784 7 A HN 0.399 nan 8.150 nan 0.000 0.486 8 D N -1.997 118.478 120.400 0.125 0.000 2.556 8 D HA 0.099 4.740 4.640 0.002 0.000 0.237 8 D C 1.230 177.678 176.300 0.247 0.000 1.296 8 D CA -0.075 54.059 54.000 0.224 0.000 0.807 8 D CB 0.166 41.158 40.800 0.320 0.000 1.084 8 D HN 0.529 nan 8.370 nan 0.000 0.510 9 E N 0.945 121.231 120.200 0.143 0.000 2.153 9 E HA -0.194 4.157 4.350 0.002 0.000 0.194 9 E C 1.993 178.669 176.600 0.127 0.000 0.988 9 E CA 1.055 57.530 56.400 0.125 0.000 0.811 9 E CB 0.170 29.919 29.700 0.081 0.000 0.746 9 E HN 0.245 nan 8.360 nan 0.000 0.466 10 A N 1.166 124.047 122.820 0.101 0.000 1.892 10 A HA -0.305 4.016 4.320 0.002 0.000 0.218 10 A C 2.079 179.692 177.584 0.048 0.000 1.188 10 A CA 1.990 54.065 52.037 0.065 0.000 0.631 10 A CB -0.634 18.403 19.000 0.061 0.000 0.822 10 A HN 0.438 nan 8.150 nan 0.000 0.447 11 E N -1.781 118.481 120.200 0.104 0.000 2.107 11 E HA -0.142 4.209 4.350 0.002 0.000 0.191 11 E C 1.755 178.293 176.600 -0.103 0.000 0.982 11 E CA 0.803 57.259 56.400 0.093 0.000 0.809 11 E CB -0.229 29.652 29.700 0.302 0.000 0.756 11 E HN 0.537 nan 8.360 nan 0.000 0.459 12 F N 2.264 121.960 119.950 -0.423 0.000 2.043 12 F HA -0.250 4.278 4.527 0.002 0.000 0.297 12 F C 1.958 177.481 175.800 -0.462 0.000 1.121 12 F CA 1.958 59.499 58.000 -0.766 0.000 1.199 12 F CB -0.221 38.453 39.000 -0.543 0.000 0.968 12 F HN -0.104 nan 8.300 nan 0.000 0.478 13 K N -0.309 119.914 120.400 -0.295 0.000 2.020 13 K HA -0.233 4.088 4.320 0.002 0.000 0.212 13 K C 2.398 178.799 176.600 -0.331 0.000 1.050 13 K CA 1.676 57.745 56.287 -0.362 0.000 0.929 13 K CB -0.883 31.522 32.500 -0.159 0.000 0.714 13 K HN 0.309 nan 8.250 nan 0.000 0.443 14 S N 1.011 116.583 115.700 -0.213 0.000 2.378 14 S HA -0.202 4.269 4.470 0.002 0.000 0.229 14 S C 1.959 176.439 174.600 -0.199 0.000 1.052 14 S CA 1.494 59.598 58.200 -0.160 0.000 1.084 14 S CB -0.248 62.900 63.200 -0.087 0.000 0.950 14 S HN 0.162 nan 8.310 nan 0.000 0.440 15 I N 1.968 122.377 120.570 -0.268 0.000 2.142 15 I HA -0.137 4.034 4.170 0.002 0.000 0.240 15 I C 2.533 178.462 176.117 -0.313 0.000 1.078 15 I CA 1.701 62.844 61.300 -0.262 0.000 1.343 15 I CB -1.689 36.123 38.000 -0.315 0.000 1.046 15 I HN 0.560 nan 8.210 nan 0.000 0.405 16 I N -0.780 119.487 120.570 -0.504 0.000 2.333 16 I HA -0.079 4.092 4.170 0.002 0.000 0.246 16 I C 2.326 178.237 176.117 -0.343 0.000 1.106 16 I CA 1.462 62.473 61.300 -0.482 0.000 1.411 16 I CB -0.335 37.171 38.000 -0.823 0.000 1.082 16 I HN -0.018 nan 8.210 nan 0.000 0.420 17 I N 1.166 121.534 120.570 -0.336 0.000 2.315 17 I HA -0.164 4.007 4.170 0.002 0.000 0.233 17 I C 2.823 178.855 176.117 -0.142 0.000 1.067 17 I CA 1.449 62.620 61.300 -0.216 0.000 1.376 17 I CB -0.456 37.426 38.000 -0.196 0.000 1.143 17 I HN 0.401 nan 8.210 nan 0.000 0.421 18 S N 1.003 116.622 115.700 -0.134 0.000 2.348 18 S HA -0.207 4.264 4.470 0.002 0.000 0.221 18 S C 1.977 176.528 174.600 -0.082 0.000 1.033 18 S CA 1.074 59.216 58.200 -0.097 0.000 1.010 18 S CB -0.438 62.706 63.200 -0.093 0.000 0.891 18 S HN 0.176 nan 8.310 nan 0.000 0.442 19 K N 1.944 122.287 120.400 -0.095 0.000 1.963 19 K HA 0.142 4.463 4.320 0.002 0.000 0.216 19 K C 2.091 178.650 176.600 -0.069 0.000 1.045 19 K CA 1.640 57.882 56.287 -0.075 0.000 0.954 19 K CB -0.449 32.004 32.500 -0.078 0.000 0.732 19 K HN 0.352 nan 8.250 nan 0.000 0.442 20 N N 0.748 119.395 118.700 -0.089 0.000 2.515 20 N HA -0.054 4.687 4.740 0.002 0.000 0.185 20 N C -0.502 174.975 175.510 -0.056 0.000 1.109 20 N CA 0.423 53.431 53.050 -0.069 0.000 0.903 20 N CB 0.273 38.715 38.487 -0.075 0.000 0.969 20 N HN 0.019 nan 8.380 nan 0.000 0.450 21 K N -0.391 119.970 120.400 -0.064 0.000 3.150 21 K HA -0.165 4.156 4.320 0.002 0.000 0.267 21 K C -0.490 176.090 176.600 -0.033 0.000 1.028 21 K CA 0.526 56.787 56.287 -0.042 0.000 0.753 21 K CB -1.769 30.720 32.500 -0.018 0.000 1.288 21 K HN 0.355 nan 8.250 nan 0.000 0.473 22 A N -0.764 122.021 122.820 -0.058 0.000 2.261 22 A HA 0.892 5.213 4.320 0.002 0.000 0.323 22 A C -0.418 177.166 177.584 0.001 0.000 1.107 22 A CA -0.030 51.998 52.037 -0.014 0.000 0.883 22 A CB 1.897 20.893 19.000 -0.006 0.000 1.251 22 A HN 0.421 nan 8.150 nan 0.000 0.502 23 V N -0.633 119.341 119.914 0.100 0.000 3.232 23 V HA 0.463 4.584 4.120 0.002 0.000 0.303 23 V C -1.611 174.642 176.094 0.266 0.000 1.311 23 V CA -0.562 61.833 62.300 0.158 0.000 1.061 23 V CB 2.228 34.088 31.823 0.062 0.000 1.085 23 V HN 1.025 nan 8.190 nan 0.000 0.447 24 D N 2.569 123.109 120.400 0.233 0.000 2.383 24 D HA 0.117 4.758 4.640 0.002 0.000 0.245 24 D C 0.516 176.776 176.300 -0.066 0.000 1.263 24 D CA 0.646 54.614 54.000 -0.054 0.000 0.936 24 D CB 1.190 41.928 40.800 -0.104 0.000 1.053 24 D HN 0.329 nan 8.370 nan 0.000 0.507 25 V N 4.739 124.605 119.914 -0.080 0.000 3.573 25 V HA 0.009 4.130 4.120 0.002 0.000 0.270 25 V C 1.449 177.487 176.094 -0.092 0.000 1.221 25 V CA 0.936 63.200 62.300 -0.060 0.000 1.163 25 V CB -0.653 31.160 31.823 -0.017 0.000 0.847 25 V HN 0.721 nan 8.190 nan 0.000 0.468 26 I N -2.841 117.638 120.570 -0.153 0.000 4.227 26 I HA 0.514 4.685 4.170 0.002 0.000 0.334 26 I C 1.194 177.237 176.117 -0.123 0.000 1.341 26 I CA 0.014 61.222 61.300 -0.152 0.000 1.123 26 I CB -0.233 37.622 38.000 -0.241 0.000 1.097 26 I HN 0.128 nan 8.210 nan 0.000 0.399 27 G N 1.770 110.502 108.800 -0.113 0.000 2.491 27 G HA2 0.181 4.143 3.960 0.002 0.000 0.238 27 G HA3 0.181 4.143 3.960 0.002 0.000 0.238 27 G C 1.080 175.962 174.900 -0.030 0.000 1.277 27 G CA 0.376 45.438 45.100 -0.064 0.000 0.851 27 G HN 0.443 nan 8.290 nan 0.000 0.573 28 S N 1.644 117.339 115.700 -0.008 0.000 2.359 28 S HA -0.253 4.218 4.470 0.002 0.000 0.224 28 S C 2.117 176.725 174.600 0.014 0.000 1.035 28 S CA 1.670 59.874 58.200 0.006 0.000 1.018 28 S CB -0.404 62.807 63.200 0.018 0.000 0.876 28 S HN 0.880 nan 8.310 nan 0.000 0.448 29 K N 1.337 121.750 120.400 0.021 0.000 2.189 29 K HA -0.149 4.172 4.320 0.002 0.000 0.207 29 K C 2.012 178.629 176.600 0.029 0.000 1.046 29 K CA 1.867 58.174 56.287 0.034 0.000 0.928 29 K CB -0.509 32.016 32.500 0.041 0.000 0.720 29 K HN 0.550 nan 8.250 nan 0.000 0.458 30 L N -1.096 120.132 121.223 0.009 0.000 2.616 30 L HA 0.236 4.577 4.340 0.002 0.000 0.229 30 L C 0.835 177.698 176.870 -0.013 0.000 1.110 30 L CA 0.648 55.483 54.840 -0.007 0.000 0.884 30 L CB 0.592 42.636 42.059 -0.024 0.000 1.115 30 L HN 0.610 nan 8.230 nan 0.000 0.481 31 G N -0.971 107.827 108.800 -0.004 0.000 2.227 31 G HA2 -0.192 3.769 3.960 0.002 0.000 0.168 31 G HA3 -0.192 3.769 3.960 0.002 0.000 0.168 31 G C 0.613 175.502 174.900 -0.018 0.000 1.006 31 G CA -0.337 44.760 45.100 -0.006 0.000 0.684 31 G HN 0.594 nan 8.290 nan 0.000 0.489 32 G N -0.172 108.612 108.800 -0.026 0.000 2.380 32 G HA2 0.464 4.425 3.960 0.002 0.000 0.242 32 G HA3 0.464 4.425 3.960 0.002 0.000 0.242 32 G C -0.163 174.727 174.900 -0.015 0.000 1.298 32 G CA 0.860 45.939 45.100 -0.036 0.000 0.878 32 G HN 0.617 nan 8.290 nan 0.000 0.542 33 Q N 0.944 120.737 119.800 -0.012 0.000 2.315 33 Q HA 0.410 4.751 4.340 0.002 0.000 0.273 33 Q C -0.940 175.082 176.000 0.038 0.000 1.053 33 Q CA -0.768 55.044 55.803 0.014 0.000 0.817 33 Q CB 2.590 31.336 28.738 0.013 0.000 1.326 33 Q HN 0.421 nan 8.270 nan 0.000 0.423 34 V N 4.198 124.150 119.914 0.063 0.000 2.521 34 V HA 0.039 4.160 4.120 0.002 0.000 0.286 34 V C 0.802 176.971 176.094 0.125 0.000 1.034 34 V CA 0.225 62.589 62.300 0.106 0.000 1.045 34 V CB 1.197 33.101 31.823 0.135 0.000 0.974 34 V HN 0.820 nan 8.190 nan 0.000 0.480 35 V N 3.548 123.551 119.914 0.147 0.000 2.575 35 V HA 0.128 4.249 4.120 0.002 0.000 0.242 35 V C 0.784 176.929 176.094 0.084 0.000 1.045 35 V CA 1.408 63.789 62.300 0.135 0.000 1.065 35 V CB 0.442 32.386 31.823 0.203 0.000 0.717 35 V HN 1.023 nan 8.190 nan 0.000 0.467 36 S N -0.415 115.348 115.700 0.105 0.000 2.656 36 S HA 0.711 5.182 4.470 0.002 0.000 0.265 36 S C -1.319 173.259 174.600 -0.037 0.000 1.132 36 S CA -0.767 57.340 58.200 -0.155 0.000 0.819 36 S CB 1.966 65.174 63.200 0.013 0.000 1.119 36 S HN 0.506 nan 8.310 nan 0.000 0.476 37 F N -1.656 118.212 119.950 -0.136 0.000 2.770 37 F HA 0.737 5.265 4.527 0.003 0.000 0.313 37 F C 0.867 176.010 175.800 -1.095 0.000 1.154 37 F CA -0.508 57.109 58.000 -0.638 0.000 0.923 37 F CB 0.672 39.443 39.000 -0.383 0.000 1.301 37 F HN 0.698 nan 8.300 nan 0.000 0.449 38 S N -1.270 113.683 115.700 -1.245 0.000 2.446 38 S HA 0.267 4.738 4.470 0.002 0.000 0.225 38 S C -0.182 174.303 174.600 -0.191 0.000 1.016 38 S CA 1.293 58.943 58.200 -0.917 0.000 0.943 38 S CB -0.143 62.385 63.200 -1.121 0.000 0.786 38 S HN 0.853 nan 8.310 nan 0.000 0.508 39 D N -1.014 119.447 120.400 0.103 0.000 2.720 39 D HA 0.325 4.966 4.640 0.002 0.000 0.239 39 D C -1.468 174.972 176.300 0.235 0.000 1.218 39 D CA -0.429 53.678 54.000 0.178 0.000 0.748 39 D CB 1.112 41.929 40.800 0.030 0.000 1.387 39 D HN 0.018 nan 8.370 nan 0.000 0.438 40 E N 1.660 121.923 120.200 0.106 0.000 3.085 40 E HA 0.055 4.406 4.350 0.002 0.000 0.179 40 E C 0.417 176.985 176.600 -0.054 0.000 0.951 40 E CA -0.510 55.891 56.400 0.000 0.000 1.326 40 E CB 0.376 29.897 29.700 -0.299 0.000 1.043 40 E HN 0.492 nan 8.360 nan 0.000 0.457 41 W N 0.368 121.554 121.300 -0.191 0.000 2.283 41 W HA -0.314 4.347 4.660 0.001 0.000 0.335 41 W C 0.717 177.014 176.519 -0.370 0.000 1.313 41 W CA 1.911 59.040 57.345 -0.360 0.000 1.263 41 W CB -0.312 28.773 29.460 -0.626 0.000 1.141 41 W HN 0.199 nan 8.180 nan 0.000 0.468 42 F N -0.216 119.721 119.950 -0.020 0.000 2.619 42 F HA 0.318 4.846 4.527 0.002 0.000 0.293 42 F C 0.924 176.677 175.800 -0.078 0.000 1.119 42 F CA 0.724 58.682 58.000 -0.069 0.000 1.445 42 F CB -0.277 38.753 39.000 0.050 0.000 1.119 42 F HN -0.124 nan 8.300 nan 0.000 0.573 43 A N -0.415 122.459 122.820 0.090 0.000 2.491 43 A HA 0.447 4.768 4.320 0.002 0.000 0.293 43 A C -0.417 177.206 177.584 0.064 0.000 1.047 43 A CA -0.675 51.392 52.037 0.050 0.000 0.735 43 A CB 0.674 19.732 19.000 0.097 0.000 1.281 43 A HN -0.111 nan 8.150 nan 0.000 0.398 44 S N 1.421 117.116 115.700 -0.009 0.000 2.563 44 S HA 0.285 4.756 4.470 0.002 0.000 0.294 44 S C 1.578 176.129 174.600 -0.082 0.000 1.279 44 S CA 0.388 58.541 58.200 -0.078 0.000 1.069 44 S CB 0.464 63.635 63.200 -0.049 0.000 0.828 44 S HN 1.883 nan 8.310 nan 0.000 0.497 45 A N 4.702 127.304 122.820 -0.364 0.000 2.019 45 A HA -0.071 4.250 4.320 0.002 0.000 0.219 45 A C 1.866 179.272 177.584 -0.295 0.000 1.164 45 A CA 1.539 53.210 52.037 -0.610 0.000 0.644 45 A CB -0.527 17.824 19.000 -1.082 0.000 0.805 45 A HN 0.967 nan 8.150 nan 0.000 0.449 46 E N 0.333 120.434 120.200 -0.165 0.000 2.265 46 E HA -0.166 4.185 4.350 0.002 0.000 0.196 46 E C 1.228 177.828 176.600 0.000 0.000 0.996 46 E CA 0.798 57.170 56.400 -0.047 0.000 0.832 46 E CB -0.272 29.428 29.700 -0.001 0.000 0.756 46 E HN 0.561 nan 8.360 nan 0.000 0.491 47 N N 1.173 119.883 118.700 0.016 0.000 2.289 47 N HA -0.135 4.606 4.740 0.002 0.000 0.184 47 N C 1.908 177.471 175.510 0.088 0.000 1.016 47 N CA 0.691 53.782 53.050 0.067 0.000 0.872 47 N CB -0.215 38.309 38.487 0.063 0.000 0.973 47 N HN 0.227 nan 8.380 nan 0.000 0.433 48 L N 1.175 122.446 121.223 0.078 0.000 1.997 48 L HA -0.177 4.164 4.340 0.002 0.000 0.216 48 L C 1.989 178.927 176.870 0.114 0.000 1.074 48 L CA 1.320 56.236 54.840 0.126 0.000 0.763 48 L CB -0.554 41.576 42.059 0.118 0.000 0.890 48 L HN 0.238 nan 8.230 nan 0.000 0.434 49 I N -3.135 117.471 120.570 0.059 0.000 3.749 49 I HA 0.053 4.224 4.170 0.002 0.000 0.314 49 I C 0.485 176.622 176.117 0.034 0.000 1.267 49 I CA -0.283 61.031 61.300 0.023 0.000 1.169 49 I CB -0.215 37.777 38.000 -0.013 0.000 1.009 49 I HN 0.145 nan 8.210 nan 0.000 0.444 50 Q N 2.948 122.784 119.800 0.061 0.000 2.392 50 Q HA 0.150 4.491 4.340 0.002 0.000 0.262 50 Q C -1.388 174.653 176.000 0.068 0.000 1.003 50 Q CA -1.651 54.191 55.803 0.065 0.000 0.888 50 Q CB 0.487 29.277 28.738 0.087 0.000 1.260 50 Q HN 0.192 nan 8.270 nan 0.000 0.435 51 P HA -0.069 nan 4.420 nan 0.000 0.231 51 P C 0.214 177.562 177.300 0.081 0.000 1.168 51 P CA 0.662 63.802 63.100 0.066 0.000 0.779 51 P CB 0.207 31.942 31.700 0.058 0.000 0.844 52 T N -1.681 112.925 114.554 0.086 0.000 2.828 52 T HA 0.541 4.892 4.350 0.002 0.000 0.290 52 T C 0.443 175.215 174.700 0.119 0.000 1.019 52 T CA -0.732 61.427 62.100 0.098 0.000 1.031 52 T CB 0.922 69.848 68.868 0.096 0.000 1.001 52 T HN 0.134 nan 8.240 nan 0.000 0.531 53 A N 2.856 125.751 122.820 0.125 0.000 2.340 53 A HA 0.605 4.926 4.320 0.002 0.000 0.268 53 A C -1.948 175.753 177.584 0.196 0.000 1.100 53 A CA -1.857 50.270 52.037 0.150 0.000 0.803 53 A CB -0.540 18.540 19.000 0.133 0.000 1.043 53 A HN 0.826 nan 8.150 nan 0.000 0.488 54 P HA 0.115 nan 4.420 nan 0.000 0.265 54 P C -0.907 176.603 177.300 0.350 0.000 1.187 54 P CA 0.367 63.679 63.100 0.353 0.000 0.766 54 P CB 0.473 32.476 31.700 0.505 0.000 0.820 55 I N 1.973 122.623 120.570 0.134 0.000 2.569 55 I HA 0.362 4.533 4.170 0.002 0.000 0.296 55 I C 1.028 176.874 176.117 -0.452 0.000 1.028 55 I CA -1.289 59.970 61.300 -0.068 0.000 1.082 55 I CB 1.753 39.779 38.000 0.045 0.000 1.264 55 I HN 0.301 nan 8.210 nan 0.000 0.429 56 R N 2.426 122.471 120.500 -0.759 0.000 2.650 56 R HA 0.302 4.643 4.340 0.002 0.000 0.232 56 R C -0.815 175.281 176.300 -0.340 0.000 1.247 56 R CA -0.279 55.289 56.100 -0.887 0.000 1.061 56 R CB 0.459 30.270 30.300 -0.815 0.000 1.279 56 R HN 0.689 nan 8.270 nan 0.000 0.549 68 Y N 3.419 123.111 120.300 -1.013 0.000 2.386 68 Y HA 0.176 4.727 4.550 0.002 0.000 0.334 68 Y C 0.249 175.400 175.900 -1.248 0.000 1.002 68 Y CA -0.473 57.040 58.100 -0.979 0.000 1.068 68 Y CB 1.534 39.688 38.460 -0.511 0.000 1.203 68 Y HN 0.308 nan 8.280 nan 0.000 0.443 69 D N 2.748 122.653 120.400 -0.825 0.000 2.545 69 D HA 0.430 5.072 4.640 0.002 0.000 0.227 69 D C 0.200 176.517 176.300 0.029 0.000 1.150 69 D CA 0.910 54.671 54.000 -0.398 0.000 1.046 69 D CB -0.311 40.498 40.800 0.016 0.000 1.098 69 D HN 0.822 nan 8.370 nan 0.000 0.502 70 G N 1.648 110.472 108.800 0.040 0.000 2.335 70 G HA2 0.232 4.193 3.960 0.002 0.000 0.291 70 G HA3 0.232 4.193 3.960 0.002 0.000 0.291 70 G C -2.108 172.924 174.900 0.220 0.000 1.261 70 G CA -0.942 44.309 45.100 0.253 0.000 0.871 70 G HN 0.168 nan 8.290 nan 0.000 0.491 71 W N 1.471 122.734 121.300 -0.062 0.000 2.529 71 W HA 0.828 5.489 4.660 0.002 0.000 0.321 71 W C -0.665 175.762 176.519 -0.154 0.000 1.047 71 W CA -1.017 56.255 57.345 -0.123 0.000 1.216 71 W CB 1.428 30.801 29.460 -0.144 0.000 1.357 71 W HN 0.518 nan 8.180 nan 0.000 0.489 72 E N 3.660 123.682 120.200 -0.296 0.000 2.291 72 E HA 0.218 4.569 4.350 0.002 0.000 0.276 72 E C -0.661 175.768 176.600 -0.284 0.000 0.896 72 E CA -0.327 55.863 56.400 -0.350 0.000 0.774 72 E CB 1.999 31.749 29.700 0.084 0.000 1.227 72 E HN 0.463 nan 8.360 nan 0.000 0.413 73 T N 0.411 114.715 114.554 -0.416 0.000 2.912 73 T HA 0.598 4.949 4.350 0.002 0.000 0.280 73 T C 0.389 175.072 174.700 -0.027 0.000 0.989 73 T CA -1.038 60.929 62.100 -0.222 0.000 0.995 73 T CB 1.055 69.718 68.868 -0.342 0.000 1.077 73 T HN 0.417 nan 8.240 nan 0.000 0.531 74 R N 0.437 120.893 120.500 -0.073 0.000 2.801 74 R HA 0.453 4.794 4.340 0.002 0.000 0.273 74 R C -0.031 176.186 176.300 -0.139 0.000 1.080 74 R CA -0.593 55.413 56.100 -0.156 0.000 1.197 74 R CB -0.208 29.847 30.300 -0.409 0.000 1.109 74 R HN 0.643 nan 8.270 nan 0.000 0.535 75 R N 0.608 120.982 120.500 -0.210 0.000 2.615 75 R HA 0.163 4.504 4.340 0.002 0.000 0.270 75 R C -0.520 175.468 176.300 -0.520 0.000 1.081 75 R CA -0.232 55.593 56.100 -0.459 0.000 1.154 75 R CB 0.358 30.214 30.300 -0.740 0.000 1.063 75 R HN 0.782 nan 8.270 nan 0.000 0.519 76 H N -0.687 118.348 119.070 -0.058 0.000 2.794 76 H HA -0.237 4.320 4.556 0.002 0.000 0.334 76 H C -0.714 174.571 175.328 -0.070 0.000 1.154 76 H CA 0.353 56.365 56.048 -0.060 0.000 1.129 76 H CB -1.798 27.929 29.762 -0.058 0.000 1.600 76 H HN 0.700 nan 8.280 nan 0.000 0.410 77 N N 1.125 119.828 118.700 0.006 0.000 2.497 77 N HA 0.023 4.764 4.740 0.002 0.000 0.268 77 N C 1.119 176.620 175.510 -0.016 0.000 1.171 77 N CA -0.134 52.894 53.050 -0.037 0.000 0.948 77 N CB 0.774 39.218 38.487 -0.072 0.000 1.069 77 N HN 0.504 nan 8.380 nan 0.000 0.460 78 E N 2.085 122.268 120.200 -0.028 0.000 2.152 78 E HA -0.062 4.289 4.350 0.002 0.000 0.192 78 E C 0.465 177.048 176.600 -0.029 0.000 0.983 78 E CA 0.703 57.090 56.400 -0.021 0.000 0.818 78 E CB 0.211 29.896 29.700 -0.024 0.000 0.758 78 E HN 0.634 nan 8.360 nan 0.000 0.467 79 M N 0.172 119.736 119.600 -0.060 0.000 2.055 79 M HA 0.017 4.498 4.480 0.002 0.000 0.279 79 M C 1.433 177.694 176.300 -0.065 0.000 1.236 79 M CA 0.528 55.776 55.300 -0.088 0.000 1.074 79 M CB 0.179 32.673 32.600 -0.177 0.000 1.394 79 M HN -0.056 nan 8.290 nan 0.000 0.492 80 E N 0.008 120.183 120.200 -0.041 0.000 2.274 80 E HA -0.091 4.260 4.350 0.002 0.000 0.194 80 E C -1.044 175.687 176.600 0.219 0.000 0.996 80 E CA 0.747 57.237 56.400 0.149 0.000 0.840 80 E CB 0.354 30.253 29.700 0.331 0.000 0.772 80 E HN 0.561 nan 8.360 nan 0.000 0.491 81 Y N -2.657 117.611 120.300 -0.054 0.000 2.662 81 Y HA 0.454 5.005 4.550 0.001 0.000 0.334 81 Y C -1.262 174.586 175.900 -0.087 0.000 1.185 81 Y CA -1.578 56.404 58.100 -0.197 0.000 1.074 81 Y CB 0.590 38.653 38.460 -0.662 0.000 1.330 81 Y HN -0.324 nan 8.280 nan 0.000 0.458 82 D N 1.817 122.195 120.400 -0.037 0.000 2.277 82 D HA 0.389 5.031 4.640 0.002 0.000 0.250 82 D C -0.846 175.625 176.300 0.286 0.000 1.032 82 D CA 0.135 54.114 54.000 -0.035 0.000 0.947 82 D CB 1.460 42.177 40.800 -0.138 0.000 1.159 82 D HN 0.732 nan 8.370 nan 0.000 0.460 83 W N 0.071 121.542 121.300 0.284 0.000 3.118 83 W HA 0.591 5.252 4.660 0.002 0.000 0.328 83 W C -1.888 174.716 176.519 0.141 0.000 1.239 83 W CA -1.064 56.423 57.345 0.237 0.000 1.176 83 W CB 0.674 30.198 29.460 0.105 0.000 1.433 83 W HN 0.167 nan 8.180 nan 0.000 0.562 84 V N 2.773 122.868 119.914 0.301 0.000 2.841 84 V HA 0.653 4.774 4.120 0.002 0.000 0.310 84 V C -1.314 174.948 176.094 0.280 0.000 1.090 84 V CA -1.036 61.316 62.300 0.087 0.000 0.930 84 V CB 2.111 33.598 31.823 -0.560 0.000 1.014 84 V HN 0.565 nan 8.190 nan 0.000 0.425 85 I N 7.030 127.810 120.570 0.350 0.000 2.378 85 I HA 0.528 4.699 4.170 0.002 0.000 0.291 85 I C -0.640 175.628 176.117 0.251 0.000 0.992 85 I CA -0.436 61.040 61.300 0.293 0.000 1.154 85 I CB 1.710 39.926 38.000 0.359 0.000 1.315 85 I HN 0.484 nan 8.210 nan 0.000 0.448 86 I N 6.301 127.015 120.570 0.239 0.000 2.465 86 I HA 0.367 4.538 4.170 0.002 0.000 0.291 86 I C -0.262 175.926 176.117 0.119 0.000 1.014 86 I CA -0.781 60.612 61.300 0.154 0.000 1.093 86 I CB 2.022 40.082 38.000 0.100 0.000 1.267 86 I HN 0.472 nan 8.210 nan 0.000 0.431 87 K N 6.674 127.072 120.400 -0.003 0.000 2.156 87 K HA 0.520 4.842 4.320 0.002 0.000 0.271 87 K C -0.472 176.031 176.600 -0.161 0.000 0.995 87 K CA -0.607 55.536 56.287 -0.241 0.000 0.890 87 K CB 1.151 33.447 32.500 -0.341 0.000 1.073 87 K HN 0.589 nan 8.250 nan 0.000 0.454 88 M N 2.736 122.234 119.600 -0.170 0.000 2.249 88 M HA 0.001 4.482 4.480 0.002 0.000 0.340 88 M C 1.388 177.632 176.300 -0.093 0.000 1.166 88 M CA 0.410 55.653 55.300 -0.094 0.000 1.115 88 M CB 1.052 33.622 32.600 -0.050 0.000 1.606 88 M HN 1.010 nan 8.290 nan 0.000 0.448 89 G N 2.555 111.316 108.800 -0.065 0.000 2.394 89 G HA2 -0.023 3.938 3.960 0.002 0.000 0.214 89 G HA3 -0.023 3.938 3.960 0.002 0.000 0.214 89 G C 0.631 175.501 174.900 -0.050 0.000 1.176 89 G CA -0.107 44.962 45.100 -0.051 0.000 0.786 89 G HN 0.511 nan 8.290 nan 0.000 0.533 90 V N 0.789 120.673 119.914 -0.051 0.000 3.332 90 V HA 0.278 4.399 4.120 0.002 0.000 0.305 90 V C 2.014 178.092 176.094 -0.027 0.000 1.114 90 V CA 0.535 62.809 62.300 -0.045 0.000 1.194 90 V CB 1.353 33.156 31.823 -0.034 0.000 1.027 90 V HN 0.418 nan 8.190 nan 0.000 0.492 91 A N 2.851 125.665 122.820 -0.010 0.000 1.930 91 A HA 0.481 4.802 4.320 0.002 0.000 0.217 91 A C 0.871 178.475 177.584 0.033 0.000 1.175 91 A CA 1.542 53.584 52.037 0.009 0.000 0.627 91 A CB -0.220 18.796 19.000 0.027 0.000 0.815 91 A HN 1.766 nan 8.150 nan 0.000 0.443 92 A N -3.333 119.515 122.820 0.047 0.000 2.569 92 A HA 0.698 5.019 4.320 0.002 0.000 0.292 92 A C -0.737 176.880 177.584 0.055 0.000 1.032 92 A CA 0.070 52.157 52.037 0.083 0.000 0.669 92 A CB -0.216 18.873 19.000 0.148 0.000 1.290 92 A HN 1.928 nan 8.150 nan 0.000 0.422 93 A N 0.749 123.596 122.820 0.045 0.000 2.601 93 A HA 0.787 5.108 4.320 0.002 0.000 0.291 93 A C -1.454 176.128 177.584 -0.002 0.000 1.075 93 A CA -0.600 51.469 52.037 0.054 0.000 0.671 93 A CB 0.907 19.963 19.000 0.094 0.000 1.277 93 A HN 0.994 nan 8.150 nan 0.000 0.417 94 H N 1.120 120.261 119.070 0.119 0.000 2.457 94 H HA 0.458 5.015 4.556 0.002 0.000 0.335 94 H C -0.532 174.898 175.328 0.170 0.000 1.115 94 H CA -0.284 55.851 56.048 0.146 0.000 1.219 94 H CB 1.361 31.166 29.762 0.072 0.000 1.471 94 H HN 0.421 nan 8.280 nan 0.000 0.491 95 I N 3.908 124.671 120.570 0.322 0.000 2.488 95 I HA 0.023 4.194 4.170 0.002 0.000 0.299 95 I C 0.989 177.229 176.117 0.204 0.000 0.984 95 I CA -0.352 61.093 61.300 0.241 0.000 1.250 95 I CB 1.350 39.489 38.000 0.231 0.000 1.389 95 I HN 0.544 nan 8.210 nan 0.000 0.488 96 I N 2.406 123.073 120.570 0.163 0.000 3.971 96 I HA 0.502 4.673 4.170 0.002 0.000 0.303 96 I C 0.998 177.202 176.117 0.144 0.000 1.233 96 I CA 0.208 61.580 61.300 0.119 0.000 1.346 96 I CB -0.173 37.846 38.000 0.030 0.000 1.273 96 I HN 0.721 nan 8.210 nan 0.000 0.448 97 G N -0.645 108.247 108.800 0.154 0.000 2.356 97 G HA2 0.583 4.544 3.960 0.002 0.000 0.281 97 G HA3 0.583 4.544 3.960 0.002 0.000 0.281 97 G C -0.925 173.931 174.900 -0.072 0.000 1.246 97 G CA -0.006 45.158 45.100 0.106 0.000 0.889 97 G HN 0.558 nan 8.290 nan 0.000 0.486 98 G N -1.329 107.089 108.800 -0.635 0.000 2.348 98 G HA2 0.566 4.527 3.960 0.002 0.000 0.296 98 G HA3 0.566 4.527 3.960 0.002 0.000 0.296 98 G C -1.840 172.837 174.900 -0.372 0.000 1.258 98 G CA 0.358 45.250 45.100 -0.347 0.000 0.868 98 G HN 0.774 nan 8.290 nan 0.000 0.488 99 E N -0.606 119.596 120.200 0.003 0.000 2.288 99 E HA 0.614 4.965 4.350 0.002 0.000 0.268 99 E C -1.299 175.578 176.600 0.461 0.000 0.885 99 E CA -0.833 55.693 56.400 0.209 0.000 0.767 99 E CB 1.850 31.672 29.700 0.204 0.000 1.220 99 E HN 0.254 nan 8.360 nan 0.000 0.427 100 I N 3.937 124.831 120.570 0.540 0.000 2.521 100 I HA 0.181 4.352 4.170 0.002 0.000 0.277 100 I C -0.927 175.466 176.117 0.460 0.000 1.054 100 I CA -0.597 61.021 61.300 0.530 0.000 1.117 100 I CB 1.256 39.606 38.000 0.584 0.000 1.217 100 I HN 0.527 nan 8.210 nan 0.000 0.469 101 D N 4.459 125.053 120.400 0.323 0.000 2.274 101 D HA 0.240 4.881 4.640 0.002 0.000 0.239 101 D C 0.976 177.407 176.300 0.219 0.000 1.104 101 D CA -0.060 54.081 54.000 0.234 0.000 0.840 101 D CB 1.541 42.449 40.800 0.179 0.000 1.100 101 D HN 0.546 nan 8.370 nan 0.000 0.477 102 T N 0.764 115.439 114.554 0.201 0.000 3.206 102 T HA 0.425 4.776 4.350 0.002 0.000 0.253 102 T C 0.877 175.735 174.700 0.264 0.000 1.042 102 T CA -0.347 61.871 62.100 0.196 0.000 0.931 102 T CB -0.091 68.901 68.868 0.207 0.000 1.029 102 T HN 0.447 nan 8.240 nan 0.000 0.564 103 A N 1.160 124.075 122.820 0.158 0.000 2.600 103 A HA 0.322 4.643 4.320 0.002 0.000 0.244 103 A C 0.759 178.424 177.584 0.136 0.000 1.016 103 A CA 0.220 52.212 52.037 -0.077 0.000 0.778 103 A CB -1.265 17.635 19.000 -0.166 0.000 0.920 103 A HN 0.772 nan 8.150 nan 0.000 0.513 104 F N -0.944 119.084 119.950 0.130 0.000 2.871 104 F HA -0.239 4.289 4.527 0.002 0.000 0.326 104 F C 0.052 175.815 175.800 -0.061 0.000 0.675 104 F CA 1.060 59.077 58.000 0.027 0.000 1.188 104 F CB -2.372 36.602 39.000 -0.043 0.000 1.567 104 F HN 0.500 nan 8.300 nan 0.000 0.325 105 F N 1.420 121.468 119.950 0.164 0.000 2.293 105 F HA 0.403 4.932 4.527 0.002 0.000 0.370 105 F C 0.395 176.216 175.800 0.035 0.000 1.090 105 F CA -0.880 57.166 58.000 0.078 0.000 1.133 105 F CB 0.748 39.779 39.000 0.053 0.000 1.360 105 F HN -0.177 nan 8.300 nan 0.000 0.489 106 N N 1.811 120.582 118.700 0.118 0.000 2.527 106 N HA 0.497 5.238 4.740 0.002 0.000 0.236 106 N C 0.704 176.289 175.510 0.126 0.000 0.999 106 N CA 0.846 53.928 53.050 0.055 0.000 0.935 106 N CB 0.974 39.469 38.487 0.012 0.000 1.132 106 N HN 0.739 nan 8.380 nan 0.000 0.511 107 G N 3.205 112.199 108.800 0.323 0.000 2.490 107 G HA2 -0.321 3.641 3.960 0.002 0.000 0.214 107 G HA3 -0.321 3.641 3.960 0.002 0.000 0.214 107 G C 0.622 175.654 174.900 0.220 0.000 1.151 107 G CA 0.218 45.521 45.100 0.338 0.000 0.684 107 G HN 0.658 nan 8.290 nan 0.000 0.518 108 N N 2.213 121.004 118.700 0.151 0.000 2.322 108 N HA 0.090 4.831 4.740 0.002 0.000 0.216 108 N C 0.692 176.212 175.510 0.016 0.000 1.144 108 N CA 0.571 53.623 53.050 0.002 0.000 0.830 108 N CB -0.797 37.665 38.487 -0.041 0.000 1.034 108 N HN 0.824 nan 8.380 nan 0.000 0.484 109 H N -0.781 118.286 119.070 -0.004 0.000 2.597 109 H HA 0.481 5.038 4.556 0.002 0.000 0.370 109 H C -0.212 175.034 175.328 -0.138 0.000 1.281 109 H CA -0.721 55.299 56.048 -0.047 0.000 1.422 109 H CB 0.246 30.016 29.762 0.013 0.000 1.524 109 H HN 0.088 nan 8.280 nan 0.000 0.607 110 A N 2.114 124.819 122.820 -0.191 0.000 2.491 110 A HA 0.198 4.519 4.320 0.002 0.000 0.261 110 A C -1.584 175.809 177.584 -0.318 0.000 1.101 110 A CA -1.095 50.790 52.037 -0.253 0.000 0.772 110 A CB -0.203 18.675 19.000 -0.204 0.000 1.043 110 A HN 0.607 nan 8.150 nan 0.000 0.501 111 P HA 0.002 nan 4.420 nan 0.000 0.214 111 P C -0.217 176.602 177.300 -0.802 0.000 1.162 111 P CA 1.191 63.978 63.100 -0.522 0.000 0.874 111 P CB 0.111 31.667 31.700 -0.240 0.000 0.784 112 F N -2.909 116.971 119.950 -0.117 0.000 2.603 112 F HA 0.559 5.087 4.527 0.002 0.000 0.317 112 F C -0.347 175.391 175.800 -0.104 0.000 1.066 112 F CA -1.057 56.836 58.000 -0.178 0.000 0.941 112 F CB 1.766 40.621 39.000 -0.243 0.000 1.291 112 F HN -0.445 nan 8.300 nan 0.000 0.472 113 V N 1.069 120.873 119.914 -0.182 0.000 3.049 113 V HA 0.805 4.926 4.120 0.002 0.000 0.309 113 V C -1.291 174.627 176.094 -0.292 0.000 1.148 113 V CA -0.481 61.671 62.300 -0.246 0.000 0.990 113 V CB 2.559 34.056 31.823 -0.544 0.000 1.039 113 V HN 0.885 nan 8.190 nan 0.000 0.430 114 S N 4.789 120.456 115.700 -0.055 0.000 2.556 114 S HA 0.793 5.264 4.470 0.002 0.000 0.271 114 S C -1.426 173.141 174.600 -0.055 0.000 1.135 114 S CA -0.668 57.507 58.200 -0.041 0.000 0.858 114 S CB 1.793 65.037 63.200 0.072 0.000 1.114 114 S HN 0.553 nan 8.310 nan 0.000 0.468 115 I N 1.559 122.124 120.570 -0.009 0.000 2.569 115 I HA 0.560 4.731 4.170 0.002 0.000 0.296 115 I C -0.375 175.740 176.117 -0.003 0.000 1.028 115 I CA -0.562 60.754 61.300 0.026 0.000 1.082 115 I CB 2.198 40.305 38.000 0.178 0.000 1.264 115 I HN 0.702 nan 8.210 nan 0.000 0.429 116 E N 3.855 124.030 120.200 -0.043 0.000 2.266 116 E HA 0.774 5.125 4.350 0.002 0.000 0.268 116 E C -1.096 175.559 176.600 0.092 0.000 0.879 116 E CA -0.899 55.490 56.400 -0.018 0.000 0.762 116 E CB 2.751 32.400 29.700 -0.085 0.000 1.199 116 E HN 0.677 nan 8.360 nan 0.000 0.422 117 A N 2.621 125.432 122.820 -0.015 0.000 2.346 117 A HA 0.937 5.258 4.320 0.002 0.000 0.313 117 A C -1.236 176.385 177.584 0.061 0.000 1.140 117 A CA -0.675 51.240 52.037 -0.203 0.000 0.826 117 A CB 1.255 19.359 19.000 -1.494 0.000 1.332 117 A HN 0.561 nan 8.150 nan 0.000 0.457 118 L N -0.501 120.835 121.223 0.187 0.000 2.612 118 L HA 0.560 4.901 4.340 0.002 0.000 0.256 118 L C -2.237 174.804 176.870 0.285 0.000 0.949 118 L CA -0.645 54.252 54.840 0.094 0.000 0.867 118 L CB 2.006 43.533 42.059 -0.886 0.000 1.417 118 L HN 0.833 nan 8.230 nan 0.000 0.414 119 Y N 2.987 123.324 120.300 0.061 0.000 2.388 119 Y HA 0.507 5.058 4.550 0.002 0.000 0.328 119 Y C -1.166 174.683 175.900 -0.085 0.000 0.963 119 Y CA -0.322 57.778 58.100 -0.001 0.000 1.240 119 Y CB 1.278 39.680 38.460 -0.096 0.000 1.118 119 Y HN 0.636 nan 8.280 nan 0.000 0.484 120 D N 4.613 124.689 120.400 -0.539 0.000 2.408 120 D HA 0.194 4.835 4.640 0.002 0.000 0.243 120 D C 0.535 176.521 176.300 -0.522 0.000 1.075 120 D CA -0.347 53.387 54.000 -0.443 0.000 0.832 120 D CB 1.281 41.849 40.800 -0.386 0.000 1.162 120 D HN 0.577 nan 8.370 nan 0.000 0.515 121 E N 2.446 122.429 120.200 -0.362 0.000 2.002 121 E HA -0.063 4.288 4.350 0.002 0.000 0.213 121 E C 0.950 177.465 176.600 -0.142 0.000 1.024 121 E CA 1.027 57.301 56.400 -0.209 0.000 0.876 121 E CB -0.752 28.921 29.700 -0.045 0.000 0.799 121 E HN 0.485 nan 8.360 nan 0.000 0.497 122 G N 0.313 109.065 108.800 -0.080 0.000 2.473 122 G HA2 0.263 4.224 3.960 0.002 0.000 0.321 122 G HA3 0.263 4.224 3.960 0.002 0.000 0.321 122 G C -0.813 174.070 174.900 -0.028 0.000 1.200 122 G CA -0.591 44.484 45.100 -0.043 0.000 0.963 122 G HN 0.032 nan 8.290 nan 0.000 0.483 123 E N 0.487 120.684 120.200 -0.005 0.000 2.710 123 E HA -0.047 4.304 4.350 0.002 0.000 0.299 123 E C 1.672 178.274 176.600 0.003 0.000 1.132 123 E CA 0.257 56.665 56.400 0.013 0.000 1.220 123 E CB -0.372 29.339 29.700 0.017 0.000 1.058 123 E HN 0.648 nan 8.360 nan 0.000 0.472 124 E N 1.216 121.408 120.200 -0.013 0.000 2.150 124 E HA 0.020 4.371 4.350 0.002 0.000 0.193 124 E C 0.964 177.558 176.600 -0.010 0.000 0.985 124 E CA 0.644 57.033 56.400 -0.018 0.000 0.814 124 E CB 0.187 29.864 29.700 -0.038 0.000 0.752 124 E HN 0.348 nan 8.360 nan 0.000 0.466 125 G N 0.177 108.975 108.800 -0.003 0.000 2.325 125 G HA2 0.065 4.026 3.960 0.002 0.000 0.295 125 G HA3 0.065 4.026 3.960 0.002 0.000 0.295 125 G C -1.698 173.217 174.900 0.024 0.000 1.274 125 G CA -0.927 44.178 45.100 0.008 0.000 0.857 125 G HN 0.003 nan 8.290 nan 0.000 0.499 126 N N 1.143 119.863 118.700 0.033 0.000 2.422 126 N HA 0.325 5.066 4.740 0.002 0.000 0.264 126 N C 0.663 176.195 175.510 0.037 0.000 1.063 126 N CA -0.416 52.672 53.050 0.063 0.000 0.959 126 N CB 1.137 39.662 38.487 0.064 0.000 1.087 126 N HN 0.344 nan 8.380 nan 0.000 0.483 127 I N 1.821 122.405 120.570 0.023 0.000 2.948 127 I HA -0.063 4.108 4.170 0.002 0.000 0.290 127 I C 0.953 177.104 176.117 0.057 0.000 1.226 127 I CA 0.056 61.322 61.300 -0.056 0.000 1.413 127 I CB -0.019 37.846 38.000 -0.225 0.000 1.352 127 I HN 0.193 nan 8.210 nan 0.000 0.597 128 V N 2.892 122.831 119.914 0.041 0.000 2.769 128 V HA 0.447 4.568 4.120 0.002 0.000 0.312 128 V C 1.037 177.194 176.094 0.106 0.000 1.058 128 V CA -0.723 61.607 62.300 0.050 0.000 0.952 128 V CB 2.052 33.886 31.823 0.018 0.000 1.019 128 V HN 0.806 nan 8.190 nan 0.000 0.445 129 E N 1.003 121.070 120.200 -0.220 0.000 2.118 129 E HA -0.271 4.081 4.350 0.002 0.000 0.195 129 E C 1.516 178.057 176.600 -0.098 0.000 0.992 129 E CA 2.125 58.215 56.400 -0.515 0.000 0.804 129 E CB 0.002 28.946 29.700 -1.260 0.000 0.741 129 E HN 0.996 nan 8.360 nan 0.000 0.458 130 D N 1.225 121.604 120.400 -0.036 0.000 2.104 130 D HA -0.174 4.467 4.640 0.002 0.000 0.194 130 D C 0.252 176.614 176.300 0.104 0.000 0.994 130 D CA 0.528 54.546 54.000 0.030 0.000 0.830 130 D CB -0.414 40.392 40.800 0.010 0.000 0.959 130 D HN 0.098 nan 8.370 nan 0.000 0.452 131 D N 0.297 120.749 120.400 0.086 0.000 3.139 131 D HA -0.141 4.501 4.640 0.002 0.000 0.212 131 D C 0.855 177.158 176.300 0.005 0.000 1.084 131 D CA 0.474 54.457 54.000 -0.028 0.000 0.777 131 D CB 0.484 41.144 40.800 -0.234 0.000 1.156 131 D HN 0.108 nan 8.370 nan 0.000 0.537 132 S N 3.646 119.334 115.700 -0.021 0.000 2.660 132 S HA -0.002 4.469 4.470 0.002 0.000 0.223 132 S C 1.372 175.964 174.600 -0.013 0.000 0.963 132 S CA 0.077 58.284 58.200 0.011 0.000 0.932 132 S CB 0.128 63.332 63.200 0.007 0.000 0.775 132 S HN 0.508 nan 8.310 nan 0.000 0.531 133 R N -0.602 119.827 120.500 -0.117 0.000 2.280 133 R HA 0.167 4.509 4.340 0.002 0.000 0.195 133 R C -0.431 175.822 176.300 -0.078 0.000 0.935 133 R CA -0.233 55.792 56.100 -0.123 0.000 1.033 133 R CB 0.065 30.235 30.300 -0.217 0.000 0.964 133 R HN 0.489 nan 8.270 nan 0.000 0.489 134 W N 1.767 123.067 121.300 -0.000 0.000 2.397 134 W HA 0.074 4.736 4.660 0.003 0.000 0.327 134 W C -0.009 176.510 176.519 -0.001 0.000 1.421 134 W CA -0.259 57.077 57.345 -0.015 0.000 1.288 134 W CB 0.587 30.011 29.460 -0.060 0.000 1.312 134 W HN -0.250 nan 8.180 nan 0.000 0.559 135 V N 3.285 123.373 119.914 0.289 0.000 2.769 135 V HA 0.192 4.313 4.120 0.002 0.000 0.312 135 V C -0.177 175.973 176.094 0.092 0.000 1.061 135 V CA -1.457 60.945 62.300 0.170 0.000 0.931 135 V CB 1.816 33.757 31.823 0.197 0.000 1.010 135 V HN 0.431 nan 8.190 nan 0.000 0.433 136 E N 2.360 122.598 120.200 0.064 0.000 2.290 136 E HA 0.210 4.561 4.350 0.002 0.000 0.277 136 E C 0.006 176.624 176.600 0.029 0.000 1.035 136 E CA -0.253 56.163 56.400 0.028 0.000 0.873 136 E CB 0.761 30.474 29.700 0.021 0.000 1.029 136 E HN 0.532 nan 8.360 nan 0.000 0.419 137 I N 4.310 124.884 120.570 0.007 0.000 3.790 137 I HA 0.085 4.256 4.170 0.002 0.000 0.305 137 I C -0.072 176.096 176.117 0.084 0.000 1.253 137 I CA 0.434 61.751 61.300 0.027 0.000 1.355 137 I CB 0.931 38.899 38.000 -0.054 0.000 1.137 137 I HN 0.307 nan 8.210 nan 0.000 0.435 138 V N 3.855 123.814 119.914 0.075 0.000 2.524 138 V HA 0.184 4.305 4.120 0.002 0.000 0.297 138 V C -0.039 176.087 176.094 0.052 0.000 1.035 138 V CA -1.030 61.317 62.300 0.078 0.000 0.867 138 V CB 1.973 33.853 31.823 0.096 0.000 1.004 138 V HN 0.254 nan 8.190 nan 0.000 0.426 139 E N 4.004 124.236 120.200 0.052 0.000 2.413 139 E HA -0.018 4.333 4.350 0.002 0.000 0.263 139 E C -0.040 176.597 176.600 0.061 0.000 1.015 139 E CA -0.556 55.866 56.400 0.037 0.000 0.916 139 E CB 1.092 30.815 29.700 0.039 0.000 0.947 139 E HN 0.640 nan 8.360 nan 0.000 0.440 140 K N 3.142 123.519 120.400 -0.038 0.000 2.402 140 K HA 0.020 4.341 4.320 0.002 0.000 0.279 140 K C -0.755 175.854 176.600 0.014 0.000 1.082 140 K CA -0.085 56.123 56.287 -0.131 0.000 1.080 140 K CB -0.271 32.012 32.500 -0.362 0.000 0.899 140 K HN 0.443 nan 8.250 nan 0.000 0.469 141 F N 0.997 120.974 119.950 0.046 0.000 2.613 141 F HA 0.492 5.020 4.527 0.002 0.000 0.342 141 F C -0.485 175.424 175.800 0.182 0.000 1.066 141 F CA -1.401 56.687 58.000 0.146 0.000 1.002 141 F CB 0.840 39.970 39.000 0.217 0.000 1.319 141 F HN 0.449 nan 8.300 nan 0.000 0.495 142 E N 0.844 121.242 120.200 0.331 0.000 2.191 142 E HA 0.465 4.816 4.350 0.002 0.000 0.278 142 E C -1.482 175.022 176.600 -0.160 0.000 0.972 142 E CA -0.699 55.611 56.400 -0.148 0.000 0.804 142 E CB 1.287 30.863 29.700 -0.206 0.000 1.110 142 E HN 0.825 nan 8.360 nan 0.000 0.394 143 C N 3.241 122.332 119.300 -0.349 0.000 2.365 143 C HA 0.806 5.267 4.460 0.002 0.000 0.349 143 C C 0.674 175.683 174.990 0.032 0.000 1.191 143 C CA -0.340 58.505 59.018 -0.288 0.000 2.114 143 C CB 0.873 28.464 27.740 -0.250 0.000 2.367 143 C HN 0.854 nan 8.230 nan 0.000 0.530 144 G N 1.486 110.444 108.800 0.263 0.000 2.644 144 G HA2 0.740 4.702 3.960 0.002 0.000 0.307 144 G HA3 0.740 4.702 3.960 0.002 0.000 0.307 144 G C -2.998 171.732 174.900 -0.284 0.000 1.250 144 G CA -0.987 44.145 45.100 0.053 0.000 0.996 144 G HN 0.556 nan 8.290 nan 0.000 0.489 145 P HA 0.142 nan 4.420 nan 0.000 0.276 145 P C 0.237 177.373 177.300 -0.273 0.000 1.230 145 P CA 0.327 63.015 63.100 -0.685 0.000 0.776 145 P CB 1.480 32.858 31.700 -0.536 0.000 0.888 146 S N 2.037 117.641 115.700 -0.160 0.000 3.247 146 S HA -0.193 4.278 4.470 0.002 0.000 0.341 146 S C 0.013 174.506 174.600 -0.178 0.000 0.924 146 S CA 1.327 59.446 58.200 -0.134 0.000 1.323 146 S CB -1.472 61.631 63.200 -0.162 0.000 0.918 146 S HN 0.699 nan 8.310 nan 0.000 0.523 147 Q N 0.870 120.572 119.800 -0.163 0.000 2.782 147 Q HA 0.581 4.922 4.340 0.002 0.000 0.308 147 Q C -1.095 174.747 176.000 -0.263 0.000 0.883 147 Q CA -1.465 54.200 55.803 -0.231 0.000 0.755 147 Q CB 0.833 29.396 28.738 -0.291 0.000 1.454 147 Q HN 0.426 nan 8.270 nan 0.000 0.452 148 R N 0.269 120.599 120.500 -0.283 0.000 2.604 148 R HA 0.518 4.859 4.340 0.002 0.000 0.287 148 R C -0.890 175.221 176.300 -0.315 0.000 0.970 148 R CA -0.742 55.246 56.100 -0.187 0.000 0.946 148 R CB 1.174 31.430 30.300 -0.072 0.000 1.127 148 R HN 0.501 nan 8.270 nan 0.000 0.473 149 H N 3.718 122.871 119.070 0.139 0.000 2.887 149 H HA 0.221 4.778 4.556 0.002 0.000 0.300 149 H C -0.668 174.800 175.328 0.234 0.000 1.038 149 H CA -0.492 55.693 56.048 0.229 0.000 1.352 149 H CB 1.057 31.044 29.762 0.375 0.000 1.473 149 H HN 0.237 nan 8.280 nan 0.000 0.503 150 L N 5.341 126.629 121.223 0.109 0.000 2.257 150 L HA 0.305 4.646 4.340 0.002 0.000 0.290 150 L C -0.297 176.562 176.870 -0.020 0.000 1.044 150 L CA -0.739 53.845 54.840 -0.426 0.000 0.810 150 L CB -0.068 41.254 42.059 -1.229 0.000 1.193 150 L HN 0.359 nan 8.230 nan 0.000 0.425 151 F N 2.314 122.322 119.950 0.095 0.000 2.588 151 F HA 0.925 5.452 4.527 0.002 0.000 0.314 151 F C -0.962 174.983 175.800 0.243 0.000 1.069 151 F CA -1.247 56.747 58.000 -0.011 0.000 0.931 151 F CB 1.429 40.096 39.000 -0.554 0.000 1.260 151 F HN 0.003 nan 8.300 nan 0.000 0.465 152 V N 1.957 122.088 119.914 0.362 0.000 2.841 152 V HA 0.513 4.634 4.120 0.002 0.000 0.310 152 V C -0.376 175.852 176.094 0.222 0.000 1.090 152 V CA -1.228 61.233 62.300 0.268 0.000 0.930 152 V CB 2.179 34.122 31.823 0.200 0.000 1.014 152 V HN 0.805 nan 8.190 nan 0.000 0.425 153 R N 2.034 122.656 120.500 0.204 0.000 2.489 153 R HA 0.272 4.613 4.340 0.002 0.000 0.287 153 R C 1.501 177.864 176.300 0.105 0.000 1.053 153 R CA 0.440 56.628 56.100 0.148 0.000 1.036 153 R CB 0.537 30.932 30.300 0.158 0.000 0.966 153 R HN 0.994 nan 8.270 nan 0.000 0.432 154 G N 2.618 111.464 108.800 0.077 0.000 2.440 154 G HA2 -0.263 3.699 3.960 0.002 0.000 0.218 154 G HA3 -0.263 3.699 3.960 0.002 0.000 0.218 154 G C 0.828 175.767 174.900 0.065 0.000 1.154 154 G CA 0.471 45.611 45.100 0.065 0.000 0.767 154 G HN 0.530 nan 8.290 nan 0.000 0.552 155 N N 1.657 120.398 118.700 0.068 0.000 2.413 155 N HA 0.184 4.925 4.740 0.002 0.000 0.207 155 N C 1.522 177.073 175.510 0.068 0.000 1.206 155 N CA 0.719 53.807 53.050 0.064 0.000 0.832 155 N CB -0.044 38.484 38.487 0.067 0.000 1.037 155 N HN 0.469 nan 8.380 nan 0.000 0.467 156 G N 0.955 109.797 108.800 0.070 0.000 2.591 156 G HA2 -0.320 3.641 3.960 0.002 0.000 0.278 156 G HA3 -0.320 3.641 3.960 0.002 0.000 0.278 156 G C -0.077 174.874 174.900 0.084 0.000 1.293 156 G CA -0.422 44.715 45.100 0.063 0.000 0.930 156 G HN 0.329 nan 8.290 nan 0.000 0.562 157 L N 1.245 122.510 121.223 0.071 0.000 2.573 157 L HA 0.221 4.562 4.340 0.002 0.000 0.290 157 L C 1.735 178.695 176.870 0.149 0.000 1.247 157 L CA 0.668 55.573 54.840 0.108 0.000 0.876 157 L CB -0.012 42.077 42.059 0.051 0.000 1.123 157 L HN 0.935 nan 8.230 nan 0.000 0.505 158 T N -0.715 113.984 114.554 0.242 0.000 2.851 158 T HA 0.145 4.496 4.350 0.002 0.000 0.298 158 T C 0.982 175.858 174.700 0.292 0.000 0.977 158 T CA -0.772 61.495 62.100 0.280 0.000 1.126 158 T CB 1.050 70.173 68.868 0.426 0.000 0.916 158 T HN 0.742 nan 8.240 nan 0.000 0.529 159 K N 2.038 122.550 120.400 0.186 0.000 2.152 159 K HA -0.084 4.237 4.320 0.002 0.000 0.206 159 K C 0.628 177.326 176.600 0.163 0.000 1.048 159 K CA 0.985 57.354 56.287 0.136 0.000 0.933 159 K CB -0.015 32.527 32.500 0.070 0.000 0.721 159 K HN 0.723 nan 8.250 nan 0.000 0.447 160 E N 1.116 121.342 120.200 0.043 0.000 2.312 160 E HA 0.161 4.512 4.350 0.002 0.000 0.259 160 E C -0.540 175.662 176.600 -0.664 0.000 1.122 160 E CA -0.955 55.269 56.400 -0.294 0.000 0.922 160 E CB 1.029 30.452 29.700 -0.462 0.000 1.109 160 E HN 0.271 nan 8.360 nan 0.000 0.442 161 R N 0.563 120.471 120.500 -0.988 0.000 2.670 161 R HA 0.573 4.914 4.340 0.002 0.000 0.289 161 R C -1.256 174.544 176.300 -0.833 0.000 0.965 161 R CA -0.607 54.907 56.100 -0.976 0.000 0.899 161 R CB 0.885 30.709 30.300 -0.793 0.000 1.173 161 R HN 0.245 nan 8.270 nan 0.000 0.456 162 F N -0.373 119.600 119.950 0.039 0.000 2.631 162 F HA 0.488 5.015 4.527 0.002 0.000 0.328 162 F C 1.229 177.131 175.800 0.169 0.000 1.067 162 F CA -0.777 57.341 58.000 0.197 0.000 0.969 162 F CB 2.448 41.536 39.000 0.147 0.000 1.332 162 F HN 0.758 nan 8.300 nan 0.000 0.490 163 T N -4.618 110.141 114.554 0.341 0.000 2.954 163 T HA 0.307 4.658 4.350 0.002 0.000 0.252 163 T C 0.014 174.788 174.700 0.123 0.000 0.983 163 T CA 0.169 62.365 62.100 0.159 0.000 0.941 163 T CB -0.230 68.660 68.868 0.037 0.000 1.141 163 T HN 0.537 nan 8.240 nan 0.000 0.500 164 H N 0.690 119.825 119.070 0.108 0.000 2.768 164 H HA 0.670 5.227 4.556 0.002 0.000 0.371 164 H C -1.246 174.275 175.328 0.321 0.000 1.151 164 H CA -1.130 55.019 56.048 0.168 0.000 1.165 164 H CB 2.684 32.520 29.762 0.124 0.000 1.722 164 H HN 0.314 nan 8.280 nan 0.000 0.543 165 I N -0.983 119.866 120.570 0.465 0.000 2.934 165 I HA 0.510 4.681 4.170 0.002 0.000 0.306 165 I C -1.019 175.268 176.117 0.283 0.000 1.110 165 I CA -0.875 60.668 61.300 0.406 0.000 1.019 165 I CB 2.417 40.556 38.000 0.231 0.000 1.227 165 I HN 0.428 nan 8.210 nan 0.000 0.434 166 K N 4.320 124.711 120.400 -0.014 0.000 2.426 166 K HA 0.682 5.003 4.320 0.002 0.000 0.254 166 K C -1.915 174.629 176.600 -0.094 0.000 0.936 166 K CA -0.763 55.355 56.287 -0.281 0.000 0.801 166 K CB 1.710 33.536 32.500 -1.122 0.000 1.139 166 K HN 0.819 nan 8.250 nan 0.000 0.424 167 L N 3.632 124.855 121.223 -0.000 0.000 2.295 167 L HA 0.486 4.827 4.340 0.002 0.000 0.285 167 L C -1.349 175.514 176.870 -0.012 0.000 1.035 167 L CA 0.101 54.888 54.840 -0.090 0.000 0.806 167 L CB 1.132 43.024 42.059 -0.279 0.000 1.214 167 L HN 0.605 nan 8.230 nan 0.000 0.426 168 K N 5.989 126.334 120.400 -0.091 0.000 2.413 168 K HA 0.495 4.816 4.320 0.002 0.000 0.257 168 K C -1.045 175.446 176.600 -0.181 0.000 0.946 168 K CA -0.446 55.765 56.287 -0.128 0.000 0.823 168 K CB 1.954 34.152 32.500 -0.503 0.000 1.109 168 K HN 0.691 nan 8.250 nan 0.000 0.427 169 M N 4.117 123.663 119.600 -0.091 0.000 2.101 169 M HA 0.345 4.826 4.480 0.002 0.000 0.340 169 M C -1.643 174.587 176.300 -0.117 0.000 1.057 169 M CA -0.668 54.576 55.300 -0.093 0.000 0.984 169 M CB 0.598 33.103 32.600 -0.159 0.000 1.560 169 M HN 0.507 nan 8.290 nan 0.000 0.435 170 Y N 6.809 127.129 120.300 0.034 0.000 2.353 170 Y HA 0.423 4.974 4.550 0.002 0.000 0.340 170 Y C -1.969 173.966 175.900 0.059 0.000 0.972 170 Y CA -1.752 56.403 58.100 0.092 0.000 1.157 170 Y CB 0.502 39.020 38.460 0.097 0.000 1.157 170 Y HN 0.540 nan 8.280 nan 0.000 0.495 171 P HA 0.130 nan 4.420 nan 0.000 0.268 171 P C -1.014 176.260 177.300 -0.043 0.000 1.248 171 P CA 0.483 63.631 63.100 0.080 0.000 0.851 171 P CB 1.248 32.994 31.700 0.076 0.000 1.238 172 D N -2.841 117.501 120.400 -0.096 0.000 2.798 172 D HA 0.513 5.155 4.640 0.002 0.000 0.265 172 D C -0.139 176.019 176.300 -0.236 0.000 1.223 172 D CA -0.343 53.537 54.000 -0.200 0.000 0.743 172 D CB 0.458 41.159 40.800 -0.165 0.000 1.276 172 D HN 0.117 nan 8.370 nan 0.000 0.421 173 G N -1.235 107.368 108.800 -0.328 0.000 2.439 173 G HA2 0.601 4.562 3.960 0.002 0.000 0.186 173 G HA3 0.601 4.562 3.960 0.002 0.000 0.186 173 G C -0.967 173.658 174.900 -0.458 0.000 1.260 173 G CA -0.068 44.848 45.100 -0.307 0.000 1.020 173 G HN 1.362 nan 8.290 nan 0.000 0.470 174 G N -0.637 107.852 108.800 -0.519 0.000 2.682 174 G HA2 0.699 4.660 3.960 0.002 0.000 0.300 174 G HA3 0.699 4.660 3.960 0.002 0.000 0.300 174 G C -1.293 172.958 174.900 -1.082 0.000 1.391 174 G CA -0.550 43.950 45.100 -1.000 0.000 0.990 174 G HN 0.777 nan 8.290 nan 0.000 0.501 175 I N 1.547 121.612 120.570 -0.841 0.000 2.533 175 I HA 0.374 4.545 4.170 0.002 0.000 0.290 175 I C 1.082 177.081 176.117 -0.196 0.000 1.056 175 I CA -1.018 60.064 61.300 -0.364 0.000 1.057 175 I CB 2.360 40.343 38.000 -0.029 0.000 1.240 175 I HN 0.619 nan 8.210 nan 0.000 0.423 176 A N 6.320 129.162 122.820 0.037 0.000 1.874 176 A HA 0.238 4.559 4.320 0.002 0.000 0.214 176 A C 1.001 178.729 177.584 0.239 0.000 1.189 176 A CA 1.076 53.284 52.037 0.285 0.000 0.615 176 A CB 0.217 19.472 19.000 0.425 0.000 0.830 176 A HN 0.615 nan 8.150 nan 0.000 0.443 177 R N -2.459 118.181 120.500 0.233 0.000 2.740 177 R HA 0.539 4.880 4.340 0.002 0.000 0.273 177 R C -2.025 174.476 176.300 0.335 0.000 0.998 177 R CA -0.504 55.743 56.100 0.245 0.000 0.900 177 R CB 1.427 31.853 30.300 0.210 0.000 1.223 177 R HN 0.378 nan 8.270 nan 0.000 0.466 178 F N 3.071 123.085 119.950 0.106 0.000 2.716 178 F HA 0.460 4.988 4.527 0.002 0.000 0.354 178 F C -0.602 175.219 175.800 0.035 0.000 1.168 178 F CA -0.987 57.078 58.000 0.108 0.000 1.045 178 F CB 0.963 40.022 39.000 0.099 0.000 1.311 178 F HN 0.117 nan 8.300 nan 0.000 0.477 179 R N 5.555 126.074 120.500 0.031 0.000 2.393 179 R HA 0.544 4.885 4.340 0.002 0.000 0.310 179 R C -1.577 174.384 176.300 -0.565 0.000 0.968 179 R CA -1.111 54.772 56.100 -0.361 0.000 0.867 179 R CB 2.125 32.225 30.300 -0.333 0.000 1.124 179 R HN 0.688 nan 8.270 nan 0.000 0.450 180 L N 3.483 124.276 121.223 -0.717 0.000 2.372 180 L HA 0.405 4.746 4.340 0.002 0.000 0.274 180 L C -1.446 175.147 176.870 -0.462 0.000 0.988 180 L CA -0.703 53.842 54.840 -0.493 0.000 0.833 180 L CB 0.936 42.754 42.059 -0.402 0.000 1.236 180 L HN 0.384 nan 8.230 nan 0.000 0.410 181 Y N 3.359 123.623 120.300 -0.061 0.000 2.304 181 Y HA 0.758 5.309 4.550 0.002 0.000 0.328 181 Y C 0.968 176.858 175.900 -0.018 0.000 1.123 181 Y CA -0.165 57.896 58.100 -0.064 0.000 1.218 181 Y CB 1.777 40.160 38.460 -0.129 0.000 1.207 181 Y HN 0.690 nan 8.280 nan 0.000 0.495 182 G N 2.109 111.006 108.800 0.161 0.000 2.698 182 G HA2 0.465 4.426 3.960 0.002 0.000 0.293 182 G HA3 0.465 4.426 3.960 0.002 0.000 0.293 182 G C -1.905 173.060 174.900 0.108 0.000 1.437 182 G CA -1.270 43.910 45.100 0.133 0.000 0.852 182 G HN 0.537 nan 8.290 nan 0.000 0.499 183 R N 1.280 121.854 120.500 0.123 0.000 2.202 183 R HA 0.498 4.839 4.340 0.002 0.000 0.334 183 R C -0.111 176.260 176.300 0.118 0.000 1.036 183 R CA -0.410 55.747 56.100 0.095 0.000 0.878 183 R CB 0.840 31.186 30.300 0.076 0.000 1.067 183 R HN 0.280 nan 8.270 nan 0.000 0.457 184 V N 5.139 125.094 119.914 0.067 0.000 2.740 184 V HA 0.031 4.152 4.120 0.002 0.000 0.303 184 V C 0.196 176.331 176.094 0.068 0.000 1.054 184 V CA -0.219 62.113 62.300 0.053 0.000 1.106 184 V CB 1.435 33.260 31.823 0.004 0.000 0.957 184 V HN 0.491 nan 8.190 nan 0.000 0.486 185 V N 7.055 127.012 119.914 0.072 0.000 2.348 185 V HA 0.253 4.374 4.120 0.002 0.000 0.270 185 V C -2.140 173.981 176.094 0.044 0.000 1.037 185 V CA -1.774 60.571 62.300 0.075 0.000 0.872 185 V CB 1.129 32.999 31.823 0.079 0.000 1.002 185 V HN 0.806 nan 8.190 nan 0.000 0.464 186 P HA 0.118 nan 4.420 nan 0.000 0.261 186 P C -2.050 175.272 177.300 0.037 0.000 1.183 186 P CA -0.450 62.666 63.100 0.026 0.000 0.761 186 P CB -0.186 31.524 31.700 0.017 0.000 0.785 196 I N 0.271 120.923 120.570 0.136 0.000 2.913 196 I HA 0.603 4.774 4.170 0.002 0.000 0.302 196 I C -1.290 174.572 176.117 -0.425 0.000 1.246 196 I CA -0.491 60.787 61.300 -0.036 0.000 1.010 196 I CB 2.044 40.029 38.000 -0.025 0.000 1.259 196 I HN 0.730 nan 8.210 nan 0.000 0.434 197 D N 4.269 124.067 120.400 -1.002 0.000 2.342 197 D HA 0.224 4.865 4.640 0.002 0.000 0.260 197 D C 1.040 177.110 176.300 -0.383 0.000 1.278 197 D CA 0.076 53.437 54.000 -1.065 0.000 0.910 197 D CB 0.587 40.712 40.800 -1.125 0.000 1.079 197 D HN 0.620 nan 8.370 nan 0.000 0.496 198 L N 3.048 124.120 121.223 -0.252 0.000 2.376 198 L HA -0.035 4.306 4.340 0.002 0.000 0.219 198 L C 2.093 178.931 176.870 -0.053 0.000 1.133 198 L CA 0.742 55.521 54.840 -0.101 0.000 0.816 198 L CB -0.058 41.968 42.059 -0.055 0.000 0.933 198 L HN 0.415 nan 8.230 nan 0.000 0.449 199 A N -1.845 120.942 122.820 -0.055 0.000 2.252 199 A HA 0.002 4.324 4.320 0.002 0.000 0.213 199 A C 0.553 178.167 177.584 0.049 0.000 1.188 199 A CA -0.294 51.746 52.037 0.004 0.000 0.863 199 A CB -0.153 18.857 19.000 0.016 0.000 0.893 199 A HN 0.230 nan 8.150 nan 0.000 0.495 200 Y N 0.542 120.760 120.300 -0.137 0.000 2.729 200 Y HA 0.099 4.650 4.550 0.001 0.000 0.331 200 Y C 1.518 177.380 175.900 -0.062 0.000 1.208 200 Y CA 0.262 58.295 58.100 -0.113 0.000 1.521 200 Y CB 0.687 39.037 38.460 -0.182 0.000 1.233 200 Y HN -0.023 nan 8.280 nan 0.000 0.539 201 V N 6.106 125.849 119.914 -0.284 0.000 2.439 201 V HA -0.390 3.731 4.120 0.002 0.000 0.253 201 V C 1.955 177.848 176.094 -0.335 0.000 1.074 201 V CA 2.625 64.762 62.300 -0.271 0.000 1.076 201 V CB -0.589 31.102 31.823 -0.221 0.000 0.664 201 V HN 1.063 nan 8.190 nan 0.000 0.461 202 C N 0.535 119.450 119.300 -0.643 0.000 2.437 202 C HA -0.011 4.450 4.460 0.002 0.000 0.283 202 C C 2.096 176.996 174.990 -0.148 0.000 1.424 202 C CA 0.848 59.635 59.018 -0.385 0.000 1.782 202 C CB -1.631 25.843 27.740 -0.444 0.000 1.833 202 C HN 0.686 nan 8.230 nan 0.000 0.532 203 N N -0.082 118.559 118.700 -0.098 0.000 2.336 203 N HA 0.142 4.883 4.740 0.002 0.000 0.189 203 N C 1.417 176.912 175.510 -0.024 0.000 1.113 203 N CA 1.017 54.059 53.050 -0.013 0.000 0.858 203 N CB 0.509 39.011 38.487 0.025 0.000 0.970 203 N HN 0.618 nan 8.380 nan 0.000 0.471 204 G N -0.275 108.499 108.800 -0.044 0.000 2.179 204 G HA2 -0.204 3.757 3.960 0.002 0.000 0.220 204 G HA3 -0.204 3.757 3.960 0.002 0.000 0.220 204 G C 0.260 175.147 174.900 -0.022 0.000 0.990 204 G CA 0.015 45.100 45.100 -0.026 0.000 0.646 204 G HN 0.563 nan 8.290 nan 0.000 0.517 205 A N -0.559 122.245 122.820 -0.026 0.000 2.386 205 A HA 0.827 5.148 4.320 0.002 0.000 0.248 205 A C 0.345 177.925 177.584 -0.007 0.000 1.082 205 A CA 0.532 52.565 52.037 -0.007 0.000 0.789 205 A CB 1.518 20.519 19.000 0.002 0.000 1.025 205 A HN 1.783 nan 8.150 nan 0.000 0.490 206 V N 0.548 120.469 119.914 0.012 0.000 3.087 206 V HA 0.714 4.835 4.120 0.002 0.000 0.306 206 V C -0.215 175.888 176.094 0.017 0.000 1.187 206 V CA -0.081 62.222 62.300 0.006 0.000 0.999 206 V CB 2.053 33.874 31.823 -0.003 0.000 1.049 206 V HN 1.701 nan 8.190 nan 0.000 0.431 207 A N 5.181 128.004 122.820 0.004 0.000 2.289 207 A HA 0.684 5.005 4.320 0.002 0.000 0.298 207 A C 0.357 177.944 177.584 0.006 0.000 1.208 207 A CA -0.406 51.633 52.037 0.004 0.000 0.845 207 A CB 0.693 19.677 19.000 -0.026 0.000 1.125 207 A HN 0.968 nan 8.150 nan 0.000 0.517 208 L N 1.131 122.357 121.223 0.005 0.000 2.269 208 L HA 0.208 4.549 4.340 0.002 0.000 0.200 208 L C 0.765 177.606 176.870 -0.049 0.000 1.069 208 L CA 0.849 55.672 54.840 -0.028 0.000 0.804 208 L CB -0.242 41.785 42.059 -0.053 0.000 0.987 208 L HN 0.593 nan 8.230 nan 0.000 0.468 209 K N -0.332 120.070 120.400 0.004 0.000 2.395 209 K HA 0.572 4.893 4.320 0.002 0.000 0.247 209 K C -1.719 174.896 176.600 0.026 0.000 0.973 209 K CA -0.693 55.576 56.287 -0.030 0.000 0.828 209 K CB 2.529 35.154 32.500 0.208 0.000 1.272 209 K HN -0.099 nan 8.250 nan 0.000 0.439 210 Y N -2.660 117.543 120.300 -0.160 0.000 2.552 210 Y HA 0.243 4.794 4.550 0.002 0.000 0.337 210 Y C 0.532 175.885 175.900 -0.912 0.000 1.094 210 Y CA -1.160 56.612 58.100 -0.547 0.000 1.028 210 Y CB 0.947 39.181 38.460 -0.376 0.000 1.321 210 Y HN 0.577 nan 8.280 nan 0.000 0.456 211 S N -0.152 114.831 115.700 -1.195 0.000 2.395 211 S HA 0.120 4.592 4.470 0.002 0.000 0.225 211 S C -0.057 174.457 174.600 -0.143 0.000 1.027 211 S CA 1.436 59.072 58.200 -0.938 0.000 0.965 211 S CB 0.019 62.515 63.200 -1.174 0.000 0.812 211 S HN 0.804 nan 8.310 nan 0.000 0.482 212 D N -0.763 119.711 120.400 0.124 0.000 2.717 212 D HA 0.343 4.984 4.640 0.002 0.000 0.223 212 D C -1.956 174.478 176.300 0.223 0.000 1.240 212 D CA -0.360 53.752 54.000 0.188 0.000 0.801 212 D CB 1.396 42.236 40.800 0.067 0.000 1.556 212 D HN 0.077 nan 8.370 nan 0.000 0.462 213 Q N 1.866 121.694 119.800 0.045 0.000 2.695 213 Q HA 0.155 4.496 4.340 0.002 0.000 0.246 213 Q C -0.145 175.854 176.000 -0.001 0.000 0.961 213 Q CA -0.448 55.350 55.803 -0.008 0.000 0.708 213 Q CB 1.275 29.809 28.738 -0.340 0.000 1.282 213 Q HN 0.640 nan 8.270 nan 0.000 0.482 214 H N 2.060 121.064 119.070 -0.110 0.000 2.344 214 H HA 0.174 4.731 4.556 0.002 0.000 0.307 214 H C -0.467 174.629 175.328 -0.386 0.000 1.057 214 H CA 0.734 56.645 56.048 -0.228 0.000 1.373 214 H CB 0.610 30.272 29.762 -0.167 0.000 1.421 214 H HN 0.310 nan 8.280 nan 0.000 0.532 215 F N 0.047 119.957 119.950 -0.065 0.000 2.556 215 F HA 0.422 4.950 4.527 0.002 0.000 0.314 215 F C 0.337 176.164 175.800 0.045 0.000 1.106 215 F CA 0.190 58.146 58.000 -0.073 0.000 0.911 215 F CB 2.147 41.114 39.000 -0.054 0.000 1.190 215 F HN 0.386 nan 8.300 nan 0.000 0.448 216 G N 2.433 111.389 108.800 0.260 0.000 3.255 216 G HA2 -0.053 3.909 3.960 0.002 0.000 0.673 216 G HA3 -0.053 3.909 3.960 0.002 0.000 0.673 216 G C -0.128 174.903 174.900 0.218 0.000 0.995 216 G CA -0.292 44.944 45.100 0.227 0.000 0.988 216 G HN 1.002 nan 8.290 nan 0.000 0.540 217 S N 0.682 116.458 115.700 0.126 0.000 2.596 217 S HA 0.468 4.939 4.470 0.002 0.000 0.260 217 S C 1.875 176.482 174.600 0.012 0.000 1.336 217 S CA -0.007 58.208 58.200 0.025 0.000 0.993 217 S CB 1.562 64.755 63.200 -0.012 0.000 0.923 217 S HN 1.997 nan 8.310 nan 0.000 0.567 218 V N -1.546 118.219 119.914 -0.248 0.000 3.041 218 V HA -0.038 4.083 4.120 0.002 0.000 0.260 218 V C 1.575 177.569 176.094 -0.166 0.000 1.105 218 V CA 1.383 63.418 62.300 -0.442 0.000 1.125 218 V CB -1.668 29.747 31.823 -0.680 0.000 0.730 218 V HN 0.963 nan 8.190 nan 0.000 0.479 219 D N 0.163 120.524 120.400 -0.066 0.000 2.378 219 D HA -0.118 4.523 4.640 0.002 0.000 0.227 219 D C 1.541 177.860 176.300 0.032 0.000 1.012 219 D CA 1.067 55.061 54.000 -0.010 0.000 0.905 219 D CB -0.982 39.825 40.800 0.012 0.000 0.895 219 D HN 0.581 nan 8.370 nan 0.000 0.532 220 N N -0.049 118.690 118.700 0.065 0.000 2.409 220 N HA 0.044 4.785 4.740 0.002 0.000 0.179 220 N C 1.517 177.109 175.510 0.137 0.000 1.032 220 N CA 0.103 53.223 53.050 0.117 0.000 0.898 220 N CB 0.073 38.663 38.487 0.170 0.000 0.971 220 N HN 0.193 nan 8.380 nan 0.000 0.441 221 L N 0.769 122.062 121.223 0.117 0.000 2.079 221 L HA -0.130 4.211 4.340 0.002 0.000 0.210 221 L C 1.179 178.122 176.870 0.122 0.000 1.081 221 L CA 1.028 55.947 54.840 0.131 0.000 0.752 221 L CB -0.277 41.824 42.059 0.069 0.000 0.896 221 L HN 0.230 nan 8.230 nan 0.000 0.433 222 L N 0.119 121.395 121.223 0.088 0.000 2.851 222 L HA 0.270 4.612 4.340 0.002 0.000 0.237 222 L C 0.036 176.964 176.870 0.097 0.000 1.257 222 L CA -0.219 54.676 54.840 0.093 0.000 1.061 222 L CB -0.374 41.708 42.059 0.039 0.000 1.372 222 L HN 0.136 nan 8.230 nan 0.000 0.493 223 L N -0.364 120.939 121.223 0.134 0.000 2.331 223 L HA 0.589 4.930 4.340 0.002 0.000 0.268 223 L C -2.231 174.792 176.870 0.256 0.000 1.015 223 L CA -2.099 52.817 54.840 0.127 0.000 0.807 223 L CB 1.233 43.352 42.059 0.100 0.000 1.293 223 L HN -0.139 nan 8.230 nan 0.000 0.451 224 P HA 0.195 nan 4.420 nan 0.000 0.272 224 P C 0.036 177.452 177.300 0.193 0.000 1.223 224 P CA 0.456 63.742 63.100 0.311 0.000 0.784 224 P CB 0.671 32.512 31.700 0.235 0.000 0.923 225 G N 2.209 111.105 108.800 0.160 0.000 2.752 225 G HA2 -0.291 3.670 3.960 0.002 0.000 0.234 225 G HA3 -0.291 3.670 3.960 0.002 0.000 0.234 225 G C 0.271 175.250 174.900 0.131 0.000 1.367 225 G CA -0.289 44.885 45.100 0.124 0.000 0.879 225 G HN 0.569 nan 8.290 nan 0.000 0.563 226 R N 0.642 121.216 120.500 0.123 0.000 2.397 226 R HA 0.463 4.804 4.340 0.002 0.000 0.241 226 R C 1.333 177.756 176.300 0.204 0.000 0.914 226 R CA 0.813 56.996 56.100 0.138 0.000 1.071 226 R CB 0.418 30.763 30.300 0.075 0.000 1.116 226 R HN 2.202 nan 8.270 nan 0.000 0.524 227 G N 0.483 109.393 108.800 0.183 0.000 2.725 227 G HA2 -0.313 3.648 3.960 0.002 0.000 0.220 227 G HA3 -0.313 3.648 3.960 0.002 0.000 0.220 227 G C -0.192 174.804 174.900 0.160 0.000 1.357 227 G CA -0.034 45.172 45.100 0.177 0.000 0.866 227 G HN 0.339 nan 8.290 nan 0.000 0.548 228 H N 0.989 120.018 119.070 -0.068 0.000 2.422 228 H HA 0.242 4.799 4.556 0.002 0.000 0.303 228 H C 0.930 175.845 175.328 -0.688 0.000 1.033 228 H CA 2.220 58.145 56.048 -0.205 0.000 1.335 228 H CB 0.623 30.312 29.762 -0.121 0.000 1.458 228 H HN 0.816 nan 8.280 nan 0.000 0.556 229 D N -1.664 118.470 120.400 -0.443 0.000 2.812 229 D HA 0.105 4.746 4.640 0.002 0.000 0.318 229 D C 1.006 177.060 176.300 -0.409 0.000 1.234 229 D CA -0.668 52.964 54.000 -0.615 0.000 0.989 229 D CB 0.257 40.941 40.800 -0.192 0.000 1.442 229 D HN -0.051 nan 8.370 nan 0.000 0.537 230 M N 0.162 119.526 119.600 -0.393 0.000 2.435 230 M HA -0.119 4.362 4.480 0.002 0.000 0.262 230 M C 1.651 177.876 176.300 -0.125 0.000 1.065 230 M CA 1.617 56.627 55.300 -0.485 0.000 1.076 230 M CB -0.540 31.778 32.600 -0.471 0.000 1.403 230 M HN 0.552 nan 8.290 nan 0.000 0.454 231 S N 0.465 116.118 115.700 -0.079 0.000 2.428 231 S HA -0.130 4.341 4.470 0.002 0.000 0.230 231 S C 0.706 175.363 174.600 0.094 0.000 1.014 231 S CA 1.227 59.440 58.200 0.022 0.000 0.957 231 S CB -0.653 62.540 63.200 -0.011 0.000 0.784 231 S HN 0.571 nan 8.310 nan 0.000 0.499 232 D N 0.974 121.426 120.400 0.086 0.000 2.706 232 D HA 0.527 5.168 4.640 0.002 0.000 0.236 232 D C 0.611 177.039 176.300 0.212 0.000 1.231 232 D CA -0.111 53.969 54.000 0.132 0.000 0.828 232 D CB 0.118 40.982 40.800 0.106 0.000 1.015 232 D HN 0.456 nan 8.370 nan 0.000 0.484 233 G N -0.577 108.405 108.800 0.303 0.000 3.243 233 G HA2 0.458 4.419 3.960 0.002 0.000 0.248 233 G HA3 0.458 4.419 3.960 0.002 0.000 0.248 233 G C -1.884 173.282 174.900 0.444 0.000 1.267 233 G CA -1.137 44.225 45.100 0.436 0.000 0.906 233 G HN 0.158 nan 8.290 nan 0.000 0.592 234 W N 0.951 122.360 121.300 0.182 0.000 2.600 234 W HA 0.755 5.416 4.660 0.002 0.000 0.325 234 W C -0.815 175.678 176.519 -0.043 0.000 1.034 234 W CA -1.102 56.273 57.345 0.050 0.000 1.226 234 W CB 1.426 30.885 29.460 -0.002 0.000 1.379 234 W HN 0.452 nan 8.180 nan 0.000 0.466 235 E N 3.473 123.511 120.200 -0.270 0.000 2.275 235 E HA 0.387 4.738 4.350 0.002 0.000 0.270 235 E C -0.712 175.658 176.600 -0.384 0.000 0.882 235 E CA -0.453 55.727 56.400 -0.367 0.000 0.758 235 E CB 2.038 31.794 29.700 0.094 0.000 1.195 235 E HN 0.415 nan 8.360 nan 0.000 0.419 236 T N 0.689 114.954 114.554 -0.481 0.000 2.945 236 T HA 0.465 4.816 4.350 0.002 0.000 0.286 236 T C 0.137 174.755 174.700 -0.136 0.000 1.025 236 T CA -1.001 60.923 62.100 -0.293 0.000 1.039 236 T CB 1.711 70.345 68.868 -0.390 0.000 1.068 236 T HN 0.220 nan 8.240 nan 0.000 0.497 237 K N 0.665 120.970 120.400 -0.159 0.000 2.344 237 K HA 0.138 4.459 4.320 0.002 0.000 0.260 237 K C 0.369 176.842 176.600 -0.212 0.000 0.988 237 K CA -0.249 55.853 56.287 -0.308 0.000 0.909 237 K CB 0.341 32.588 32.500 -0.420 0.000 0.968 237 K HN 0.672 nan 8.250 nan 0.000 0.505 238 R N 1.341 121.721 120.500 -0.199 0.000 2.298 238 R HA 0.158 4.499 4.340 0.002 0.000 0.310 238 R C -0.604 175.574 176.300 -0.205 0.000 1.068 238 R CA -0.127 55.877 56.100 -0.161 0.000 0.957 238 R CB 0.356 30.586 30.300 -0.116 0.000 1.003 238 R HN 0.842 nan 8.270 nan 0.000 0.454 239 S N 3.282 118.845 115.700 -0.229 0.000 2.690 239 S HA 0.476 4.947 4.470 0.002 0.000 0.291 239 S C 0.394 174.875 174.600 -0.199 0.000 1.138 239 S CA -0.953 57.044 58.200 -0.338 0.000 1.013 239 S CB 2.234 65.022 63.200 -0.687 0.000 1.053 239 S HN 0.653 nan 8.310 nan 0.000 0.539 240 R N -0.129 120.262 120.500 -0.182 0.000 2.383 240 R HA 0.278 4.619 4.340 0.002 0.000 0.205 240 R C 0.050 176.318 176.300 -0.052 0.000 0.875 240 R CA 0.265 56.308 56.100 -0.095 0.000 1.039 240 R CB -0.592 29.659 30.300 -0.081 0.000 1.267 240 R HN 0.733 nan 8.270 nan 0.000 0.635 241 Q N 3.159 122.929 119.800 -0.049 0.000 2.364 241 Q HA 0.180 4.521 4.340 0.002 0.000 0.267 241 Q C -1.989 174.038 176.000 0.045 0.000 0.999 241 Q CA -1.470 54.336 55.803 0.005 0.000 0.886 241 Q CB 0.389 29.139 28.738 0.021 0.000 1.243 241 Q HN 0.062 nan 8.270 nan 0.000 0.415 242 P HA -0.062 nan 4.420 nan 0.000 0.270 242 P C 0.470 177.809 177.300 0.066 0.000 1.223 242 P CA 0.434 63.562 63.100 0.048 0.000 0.785 242 P CB 0.446 32.163 31.700 0.029 0.000 0.923 243 G N -0.045 108.791 108.800 0.059 0.000 2.205 243 G HA2 -0.300 3.661 3.960 0.002 0.000 0.269 243 G HA3 -0.300 3.661 3.960 0.002 0.000 0.269 243 G C 0.374 175.309 174.900 0.059 0.000 0.977 243 G CA 1.013 46.140 45.100 0.045 0.000 0.652 243 G HN 1.011 nan 8.290 nan 0.000 0.539 244 H N 1.215 120.295 119.070 0.017 0.000 2.790 244 H HA 0.540 5.097 4.556 0.002 0.000 0.358 244 H C 0.758 176.105 175.328 0.032 0.000 1.103 244 H CA 1.247 57.308 56.048 0.021 0.000 1.426 244 H CB 0.741 30.503 29.762 0.001 0.000 1.424 244 H HN 0.536 nan 8.280 nan 0.000 0.599 245 T N 1.890 115.976 114.554 -0.781 0.000 2.853 245 T HA 0.322 4.673 4.350 0.002 0.000 0.311 245 T C -1.156 173.271 174.700 -0.455 0.000 1.307 245 T CA -1.208 60.657 62.100 -0.392 0.000 1.019 245 T CB 1.915 70.728 68.868 -0.091 0.000 1.264 245 T HN 0.588 nan 8.240 nan 0.000 0.497 246 D N 0.768 121.089 120.400 -0.132 0.000 2.433 246 D HA 0.559 5.201 4.640 0.002 0.000 0.236 246 D C -0.762 175.653 176.300 0.191 0.000 1.026 246 D CA -0.303 53.657 54.000 -0.066 0.000 0.884 246 D CB 2.046 42.800 40.800 -0.077 0.000 1.384 246 D HN 0.704 nan 8.370 nan 0.000 0.477 247 W N -0.217 121.262 121.300 0.298 0.000 3.042 247 W HA 0.736 5.397 4.660 0.002 0.000 0.342 247 W C -1.948 174.611 176.519 0.067 0.000 1.240 247 W CA -1.235 56.233 57.345 0.204 0.000 1.166 247 W CB 1.114 30.553 29.460 -0.035 0.000 1.469 247 W HN 0.398 nan 8.180 nan 0.000 0.579 248 A N 1.619 124.582 122.820 0.237 0.000 2.402 248 A HA 0.605 4.926 4.320 0.002 0.000 0.291 248 A C -1.662 176.000 177.584 0.129 0.000 1.051 248 A CA -0.642 51.363 52.037 -0.055 0.000 0.716 248 A CB 1.594 20.221 19.000 -0.623 0.000 1.223 248 A HN 0.445 nan 8.150 nan 0.000 0.425 249 V N 4.221 124.258 119.914 0.204 0.000 2.364 249 V HA 0.369 4.490 4.120 0.002 0.000 0.272 249 V C -0.185 175.973 176.094 0.108 0.000 1.036 249 V CA 0.056 62.443 62.300 0.146 0.000 0.880 249 V CB 0.742 32.651 31.823 0.143 0.000 0.991 249 V HN 0.714 nan 8.190 nan 0.000 0.460 250 I N 4.558 125.210 120.570 0.137 0.000 2.404 250 I HA 0.413 4.584 4.170 0.002 0.000 0.293 250 I C -0.015 176.222 176.117 0.201 0.000 0.992 250 I CA -0.435 60.937 61.300 0.120 0.000 1.149 250 I CB 1.897 39.946 38.000 0.081 0.000 1.315 250 I HN 0.577 nan 8.210 nan 0.000 0.446 251 Q N 6.667 126.586 119.800 0.198 0.000 2.331 251 Q HA 0.458 4.799 4.340 0.002 0.000 0.257 251 Q C -1.045 175.012 176.000 0.095 0.000 0.957 251 Q CA -0.673 55.303 55.803 0.288 0.000 0.923 251 Q CB 1.055 29.982 28.738 0.315 0.000 1.212 251 Q HN 0.580 nan 8.270 nan 0.000 0.443 252 L N 2.898 124.138 121.223 0.029 0.000 2.483 252 L HA 0.087 4.428 4.340 0.002 0.000 0.276 252 L C 1.615 178.466 176.870 -0.033 0.000 1.213 252 L CA 0.237 55.070 54.840 -0.012 0.000 0.843 252 L CB 0.307 42.344 42.059 -0.037 0.000 1.107 252 L HN 0.955 nan 8.230 nan 0.000 0.487 253 G N 2.361 111.144 108.800 -0.028 0.000 2.498 253 G HA2 -0.062 3.899 3.960 0.002 0.000 0.219 253 G HA3 -0.062 3.899 3.960 0.002 0.000 0.219 253 G C 0.722 175.592 174.900 -0.051 0.000 1.119 253 G CA 0.324 45.406 45.100 -0.032 0.000 0.766 253 G HN 0.519 nan 8.290 nan 0.000 0.552 254 R N -0.494 119.967 120.500 -0.066 0.000 2.710 254 R HA 0.264 4.605 4.340 0.002 0.000 0.270 254 R C -1.032 175.202 176.300 -0.109 0.000 1.021 254 R CA -0.675 55.367 56.100 -0.097 0.000 0.889 254 R CB 1.162 31.411 30.300 -0.084 0.000 1.243 254 R HN 0.233 nan 8.270 nan 0.000 0.464 255 E N 1.022 121.130 120.200 -0.153 0.000 2.390 255 E HA 0.138 4.489 4.350 0.002 0.000 0.261 255 E C 0.114 176.706 176.600 -0.014 0.000 1.076 255 E CA -0.080 56.254 56.400 -0.110 0.000 0.905 255 E CB 0.873 30.505 29.700 -0.114 0.000 0.984 255 E HN 0.539 nan 8.360 nan 0.000 0.427 256 S N 0.177 115.912 115.700 0.058 0.000 2.687 256 S HA 0.298 4.769 4.470 0.002 0.000 0.283 256 S C 0.614 175.362 174.600 0.247 0.000 1.170 256 S CA -0.128 58.163 58.200 0.151 0.000 1.008 256 S CB 1.675 64.935 63.200 0.100 0.000 1.026 256 S HN 0.545 nan 8.310 nan 0.000 0.541 257 S N 0.270 116.146 115.700 0.294 0.000 2.727 257 S HA 0.378 4.849 4.470 0.002 0.000 0.249 257 S C -0.331 174.454 174.600 0.309 0.000 1.079 257 S CA -0.372 57.964 58.200 0.227 0.000 0.912 257 S CB -0.214 63.034 63.200 0.079 0.000 0.861 257 S HN 0.732 nan 8.310 nan 0.000 0.484 258 F N 1.011 121.076 119.950 0.190 0.000 2.601 258 F HA 0.723 5.251 4.527 0.002 0.000 0.309 258 F C -2.004 173.928 175.800 0.219 0.000 1.089 258 F CA -1.477 56.650 58.000 0.212 0.000 0.940 258 F CB 1.770 40.948 39.000 0.297 0.000 1.273 258 F HN 0.052 nan 8.300 nan 0.000 0.450 259 I N 5.072 125.354 120.570 -0.480 0.000 2.478 259 I HA 0.278 4.449 4.170 0.002 0.000 0.287 259 I C 0.145 175.994 176.117 -0.446 0.000 1.042 259 I CA -0.222 60.914 61.300 -0.273 0.000 1.067 259 I CB 2.178 40.102 38.000 -0.126 0.000 1.233 259 I HN 0.774 nan 8.210 nan 0.000 0.431 260 E N 5.110 125.218 120.200 -0.154 0.000 2.132 260 E HA 0.204 4.555 4.350 0.002 0.000 0.193 260 E C 0.085 176.699 176.600 0.023 0.000 0.951 260 E CA 0.619 56.985 56.400 -0.057 0.000 0.843 260 E CB 0.764 30.535 29.700 0.118 0.000 0.807 260 E HN 0.438 nan 8.360 nan 0.000 0.467 261 K N 0.699 121.162 120.400 0.105 0.000 2.371 261 K HA 0.500 4.821 4.320 0.002 0.000 0.251 261 K C -1.053 175.692 176.600 0.241 0.000 0.934 261 K CA -0.535 55.846 56.287 0.156 0.000 0.798 261 K CB 2.439 35.007 32.500 0.114 0.000 1.204 261 K HN 0.032 nan 8.250 nan 0.000 0.427 262 I N 3.956 124.668 120.570 0.237 0.000 2.545 262 I HA 0.459 4.630 4.170 0.002 0.000 0.292 262 I C -0.815 175.492 176.117 0.317 0.000 1.040 262 I CA -0.880 60.574 61.300 0.256 0.000 1.068 262 I CB 1.757 39.892 38.000 0.225 0.000 1.251 262 I HN 0.432 nan 8.210 nan 0.000 0.424 263 I N 6.358 127.099 120.570 0.285 0.000 2.499 263 I HA 0.363 4.535 4.170 0.002 0.000 0.288 263 I C -0.865 175.415 176.117 0.272 0.000 1.048 263 I CA -0.829 60.628 61.300 0.262 0.000 1.062 263 I CB 2.333 40.459 38.000 0.210 0.000 1.238 263 I HN 0.106 nan 8.210 nan 0.000 0.426 264 V N 4.449 124.565 119.914 0.335 0.000 2.334 264 V HA 0.286 4.407 4.120 0.002 0.000 0.281 264 V C -0.559 175.734 176.094 0.332 0.000 1.016 264 V CA -0.393 62.089 62.300 0.303 0.000 0.832 264 V CB 1.621 33.622 31.823 0.296 0.000 0.999 264 V HN 0.610 nan 8.190 nan 0.000 0.439 265 D N 3.549 124.109 120.400 0.268 0.000 2.329 265 D HA 0.282 4.923 4.640 0.002 0.000 0.232 265 D C 0.909 177.376 176.300 0.278 0.000 1.088 265 D CA -0.279 53.873 54.000 0.254 0.000 0.835 265 D CB 1.903 42.812 40.800 0.182 0.000 1.078 265 D HN 0.615 nan 8.370 nan 0.000 0.495 266 T N 0.814 115.549 114.554 0.301 0.000 3.223 266 T HA 0.483 4.834 4.350 0.002 0.000 0.259 266 T C 0.858 175.748 174.700 0.316 0.000 1.015 266 T CA -0.485 61.829 62.100 0.356 0.000 0.908 266 T CB -0.030 69.031 68.868 0.321 0.000 1.054 266 T HN 0.426 nan 8.240 nan 0.000 0.567 267 A N 2.018 124.928 122.820 0.151 0.000 2.603 267 A HA 0.187 4.508 4.320 0.002 0.000 0.235 267 A C 1.148 178.663 177.584 -0.115 0.000 1.035 267 A CA 0.511 52.487 52.037 -0.100 0.000 0.755 267 A CB -0.519 18.361 19.000 -0.199 0.000 0.954 267 A HN 0.739 nan 8.150 nan 0.000 0.511 268 H N -0.450 118.577 119.070 -0.072 0.000 4.339 268 H HA -0.189 4.368 4.556 0.002 0.000 0.128 268 H C -0.372 174.769 175.328 -0.312 0.000 0.719 268 H CA 1.924 57.839 56.048 -0.222 0.000 1.252 268 H CB -1.776 27.785 29.762 -0.334 0.000 0.741 268 H HN 0.660 nan 8.280 nan 0.000 0.528 269 F N 1.758 121.801 119.950 0.156 0.000 2.377 269 F HA 0.287 4.815 4.527 0.002 0.000 0.360 269 F C 1.634 177.559 175.800 0.207 0.000 1.147 269 F CA -0.099 58.001 58.000 0.167 0.000 1.170 269 F CB 0.645 39.754 39.000 0.181 0.000 1.339 269 F HN -0.102 nan 8.300 nan 0.000 0.552 270 R N 1.098 121.772 120.500 0.289 0.000 2.206 270 R HA 0.170 4.511 4.340 0.002 0.000 0.198 270 R C 1.950 178.473 176.300 0.373 0.000 0.986 270 R CA 0.567 56.829 56.100 0.269 0.000 1.029 270 R CB 0.334 30.707 30.300 0.122 0.000 0.966 270 R HN 0.757 nan 8.270 nan 0.000 0.487 271 G N 0.094 109.053 108.800 0.264 0.000 3.104 271 G HA2 -0.064 3.897 3.960 0.002 0.000 0.237 271 G HA3 -0.064 3.897 3.960 0.002 0.000 0.237 271 G C 0.248 175.151 174.900 0.004 0.000 1.035 271 G CA -0.256 44.925 45.100 0.135 0.000 0.844 271 G HN 0.272 nan 8.290 nan 0.000 0.531 272 N N 0.495 119.242 118.700 0.080 0.000 2.377 272 N HA 0.130 4.871 4.740 0.002 0.000 0.259 272 N C 0.087 175.553 175.510 -0.074 0.000 1.332 272 N CA -0.785 52.238 53.050 -0.044 0.000 0.877 272 N CB -0.530 37.986 38.487 0.049 0.000 1.299 272 N HN 0.251 nan 8.380 nan 0.000 0.501 273 F N 1.048 121.025 119.950 0.045 0.000 2.450 273 F HA 0.613 5.141 4.527 0.002 0.000 0.339 273 F C -1.990 173.756 175.800 -0.089 0.000 1.146 273 F CA -2.325 55.669 58.000 -0.010 0.000 1.267 273 F CB -0.389 38.654 39.000 0.071 0.000 1.178 273 F HN -0.164 nan 8.300 nan 0.000 0.585 274 P HA -0.013 nan 4.420 nan 0.000 0.270 274 P C -0.462 176.796 177.300 -0.071 0.000 1.223 274 P CA -0.090 62.955 63.100 -0.092 0.000 0.785 274 P CB 1.243 32.916 31.700 -0.045 0.000 0.923 275 Q N 0.602 120.302 119.800 -0.167 0.000 2.061 275 Q HA 0.054 4.395 4.340 0.002 0.000 0.195 275 Q C -0.229 175.488 176.000 -0.470 0.000 0.967 275 Q CA 1.130 56.727 55.803 -0.343 0.000 0.829 275 Q CB 0.070 28.585 28.738 -0.372 0.000 0.900 275 Q HN 0.476 nan 8.270 nan 0.000 0.450 276 F N 0.085 120.054 119.950 0.031 0.000 2.588 276 F HA 0.464 4.992 4.527 0.002 0.000 0.314 276 F C -0.545 175.256 175.800 0.002 0.000 1.069 276 F CA -1.446 56.570 58.000 0.026 0.000 0.931 276 F CB 1.743 40.753 39.000 0.017 0.000 1.260 276 F HN 0.049 nan 8.300 nan 0.000 0.465 277 I N -0.743 119.940 120.570 0.188 0.000 2.865 277 I HA 0.944 5.115 4.170 0.002 0.000 0.302 277 I C -0.677 175.445 176.117 0.009 0.000 1.140 277 I CA -0.535 60.812 61.300 0.079 0.000 1.021 277 I CB 2.407 40.430 38.000 0.038 0.000 1.233 277 I HN 0.593 nan 8.210 nan 0.000 0.427 278 T N 1.307 115.852 114.554 -0.015 0.000 2.896 278 T HA 0.851 5.202 4.350 0.002 0.000 0.297 278 T C -1.052 173.612 174.700 -0.060 0.000 1.108 278 T CA -0.818 61.242 62.100 -0.067 0.000 1.004 278 T CB 1.736 70.572 68.868 -0.055 0.000 1.159 278 T HN 0.657 nan 8.240 nan 0.000 0.499 279 V N 1.551 121.420 119.914 -0.075 0.000 2.524 279 V HA 0.600 4.721 4.120 0.002 0.000 0.297 279 V C -1.084 175.013 176.094 0.005 0.000 1.035 279 V CA -0.833 61.449 62.300 -0.029 0.000 0.867 279 V CB 1.344 33.153 31.823 -0.024 0.000 1.004 279 V HN 0.982 nan 8.190 nan 0.000 0.426 280 E N 2.267 122.485 120.200 0.031 0.000 2.207 280 E HA 0.783 5.134 4.350 0.002 0.000 0.270 280 E C 0.259 177.093 176.600 0.390 0.000 0.927 280 E CA -0.300 56.191 56.400 0.152 0.000 0.799 280 E CB 1.997 31.746 29.700 0.081 0.000 1.172 280 E HN 0.841 nan 8.360 nan 0.000 0.404 281 G N -0.303 108.725 108.800 0.380 0.000 2.453 281 G HA2 0.592 4.553 3.960 0.002 0.000 0.323 281 G HA3 0.592 4.553 3.960 0.002 0.000 0.323 281 G C -1.120 173.818 174.900 0.064 0.000 1.198 281 G CA -0.571 44.699 45.100 0.283 0.000 0.959 281 G HN 0.614 nan 8.290 nan 0.000 0.482 282 C N 1.185 120.315 119.300 -0.284 0.000 3.241 282 C HA 0.821 5.282 4.460 0.002 0.000 0.312 282 C C -1.725 173.046 174.990 -0.366 0.000 1.350 282 C CA -0.761 57.876 59.018 -0.635 0.000 1.415 282 C CB 1.184 27.879 27.740 -1.742 0.000 1.770 282 C HN 0.881 nan 8.230 nan 0.000 0.466 283 L N 3.744 124.781 121.223 -0.311 0.000 2.372 283 L HA 0.770 5.111 4.340 0.002 0.000 0.273 283 L C -0.552 176.221 176.870 -0.160 0.000 0.989 283 L CA 0.282 55.001 54.840 -0.202 0.000 0.841 283 L CB 0.832 42.808 42.059 -0.138 0.000 1.225 283 L HN 0.867 nan 8.230 nan 0.000 0.414 297 W N 3.691 124.963 121.300 -0.048 0.000 2.736 297 W HA 0.742 5.403 4.660 0.002 0.000 0.335 297 W C -0.747 175.750 176.519 -0.037 0.000 1.059 297 W CA -0.780 56.537 57.345 -0.046 0.000 1.226 297 W CB 2.002 31.419 29.460 -0.071 0.000 1.416 297 W HN 0.521 nan 8.180 nan 0.000 0.505 298 V N 1.746 121.783 119.914 0.204 0.000 2.555 298 V HA 0.237 4.358 4.120 0.002 0.000 0.302 298 V C -0.046 176.120 176.094 0.121 0.000 1.038 298 V CA -1.373 60.996 62.300 0.115 0.000 0.887 298 V CB 1.549 33.404 31.823 0.054 0.000 0.991 298 V HN 0.556 nan 8.190 nan 0.000 0.434 299 E N 3.332 123.575 120.200 0.072 0.000 2.351 299 E HA 0.181 4.532 4.350 0.002 0.000 0.266 299 E C -0.039 176.580 176.600 0.031 0.000 1.031 299 E CA -0.063 56.362 56.400 0.042 0.000 0.911 299 E CB 0.735 30.443 29.700 0.013 0.000 0.986 299 E HN 0.665 nan 8.360 nan 0.000 0.446 300 L N 3.721 124.959 121.223 0.025 0.000 2.467 300 L HA 0.197 4.538 4.340 0.002 0.000 0.213 300 L C -0.156 176.702 176.870 -0.020 0.000 1.053 300 L CA 0.091 54.939 54.840 0.013 0.000 0.847 300 L CB 0.828 42.906 42.059 0.032 0.000 1.075 300 L HN 0.341 nan 8.230 nan 0.000 0.479 301 V N 0.226 120.102 119.914 -0.062 0.000 2.525 301 V HA 0.525 4.646 4.120 0.002 0.000 0.299 301 V C 0.300 176.312 176.094 -0.136 0.000 1.034 301 V CA -0.804 61.404 62.300 -0.153 0.000 0.863 301 V CB 1.237 32.856 31.823 -0.339 0.000 0.999 301 V HN 0.174 nan 8.190 nan 0.000 0.423 302 G N 2.917 111.657 108.800 -0.099 0.000 2.569 302 G HA2 0.410 4.371 3.960 0.002 0.000 0.249 302 G HA3 0.410 4.371 3.960 0.002 0.000 0.249 302 G C -0.226 174.628 174.900 -0.077 0.000 1.216 302 G CA -0.642 44.418 45.100 -0.067 0.000 0.845 302 G HN 0.703 nan 8.290 nan 0.000 0.568 303 K N 0.659 121.022 120.400 -0.061 0.000 2.477 303 K HA 0.194 4.515 4.320 0.002 0.000 0.275 303 K C 0.012 176.632 176.600 0.034 0.000 1.054 303 K CA 0.706 56.965 56.287 -0.046 0.000 1.135 303 K CB 0.164 32.581 32.500 -0.138 0.000 0.854 303 K HN 0.278 nan 8.250 nan 0.000 0.484 304 S N 2.323 118.101 115.700 0.131 0.000 2.538 304 S HA 0.289 4.760 4.470 0.002 0.000 0.288 304 S C -0.705 174.129 174.600 0.389 0.000 1.108 304 S CA -1.068 57.279 58.200 0.245 0.000 0.971 304 S CB 1.590 64.925 63.200 0.224 0.000 1.041 304 S HN 0.504 nan 8.310 nan 0.000 0.483 305 K N 2.590 123.234 120.400 0.407 0.000 2.349 305 K HA 0.274 4.595 4.320 0.002 0.000 0.288 305 K C 0.012 176.680 176.600 0.114 0.000 1.058 305 K CA -0.110 56.279 56.287 0.170 0.000 0.953 305 K CB 0.213 32.772 32.500 0.098 0.000 0.997 305 K HN 0.752 nan 8.250 nan 0.000 0.477 306 T N 0.825 115.400 114.554 0.035 0.000 2.934 306 T HA 0.604 4.955 4.350 0.002 0.000 0.283 306 T C 0.493 175.250 174.700 0.095 0.000 1.005 306 T CA -0.977 61.128 62.100 0.008 0.000 1.041 306 T CB 1.788 70.556 68.868 -0.166 0.000 1.042 306 T HN 0.568 nan 8.240 nan 0.000 0.505 307 G N 0.545 109.411 108.800 0.110 0.000 2.735 307 G HA2 0.761 4.722 3.960 0.002 0.000 0.301 307 G HA3 0.761 4.722 3.960 0.002 0.000 0.301 307 G C -3.004 171.386 174.900 -0.850 0.000 1.279 307 G CA -2.007 42.818 45.100 -0.459 0.000 1.019 307 G HN 0.693 nan 8.290 nan 0.000 0.497 308 P HA 0.262 nan 4.420 nan 0.000 0.292 308 P C -0.617 176.561 177.300 -0.203 0.000 1.283 308 P CA -0.027 62.718 63.100 -0.592 0.000 0.835 308 P CB 1.834 33.253 31.700 -0.469 0.000 1.017 309 D N 0.187 120.556 120.400 -0.052 0.000 2.686 309 D HA -0.212 4.429 4.640 0.002 0.000 0.235 309 D C -0.415 175.816 176.300 -0.116 0.000 1.160 309 D CA 1.430 55.381 54.000 -0.082 0.000 0.645 309 D CB -0.911 39.823 40.800 -0.111 0.000 1.039 309 D HN 0.534 nan 8.370 nan 0.000 0.423 310 K N 0.192 120.539 120.400 -0.089 0.000 2.477 310 K HA 0.462 4.783 4.320 0.002 0.000 0.255 310 K C -0.920 175.568 176.600 -0.187 0.000 0.952 310 K CA -0.810 55.359 56.287 -0.196 0.000 0.826 310 K CB 1.393 33.690 32.500 -0.339 0.000 1.331 310 K HN 0.045 nan 8.250 nan 0.000 0.437 311 E N 1.765 121.825 120.200 -0.233 0.000 2.174 311 E HA 0.170 4.521 4.350 0.002 0.000 0.282 311 E C -1.341 175.073 176.600 -0.309 0.000 0.992 311 E CA -0.670 55.654 56.400 -0.127 0.000 0.803 311 E CB 0.790 30.448 29.700 -0.071 0.000 1.090 311 E HN 0.411 nan 8.360 nan 0.000 0.396 312 H N 1.181 120.212 119.070 -0.064 0.000 2.623 312 H HA 0.247 4.804 4.556 0.002 0.000 0.299 312 H C -0.729 174.367 175.328 -0.388 0.000 1.052 312 H CA -0.525 55.384 56.048 -0.233 0.000 1.231 312 H CB 0.714 30.416 29.762 -0.101 0.000 1.389 312 H HN 0.103 nan 8.280 nan 0.000 0.469 313 V N 5.006 124.694 119.914 -0.377 0.000 2.364 313 V HA 0.166 4.287 4.120 0.002 0.000 0.272 313 V C -0.617 175.232 176.094 -0.408 0.000 1.036 313 V CA -0.661 61.478 62.300 -0.269 0.000 0.880 313 V CB -0.306 31.431 31.823 -0.142 0.000 0.991 313 V HN 0.680 nan 8.190 nan 0.000 0.460 314 Y N 2.823 123.174 120.300 0.085 0.000 2.356 314 Y HA 0.437 4.989 4.550 0.002 0.000 0.334 314 Y C 0.681 176.610 175.900 0.049 0.000 0.958 314 Y CA -0.864 57.277 58.100 0.069 0.000 1.196 314 Y CB 1.097 39.604 38.460 0.077 0.000 1.137 314 Y HN 0.537 nan 8.280 nan 0.000 0.485 315 E N 3.746 124.035 120.200 0.147 0.000 2.338 315 E HA 0.122 4.473 4.350 0.002 0.000 0.272 315 E C 0.163 176.812 176.600 0.081 0.000 1.029 315 E CA 0.132 56.585 56.400 0.089 0.000 0.872 315 E CB 1.745 31.481 29.700 0.060 0.000 1.015 315 E HN 0.629 nan 8.360 nan 0.000 0.417 316 I N 1.448 122.034 120.570 0.027 0.000 3.565 316 I HA -0.026 4.145 4.170 0.002 0.000 0.287 316 I C 0.975 177.053 176.117 -0.066 0.000 1.193 316 I CA 0.099 61.385 61.300 -0.024 0.000 1.402 316 I CB -0.344 37.611 38.000 -0.076 0.000 1.284 316 I HN 0.432 nan 8.210 nan 0.000 0.454 317 R N 1.570 122.002 120.500 -0.113 0.000 3.826 317 R HA -0.209 4.132 4.340 0.002 0.000 0.295 317 R C 0.046 176.338 176.300 -0.012 0.000 1.200 317 R CA 0.767 56.871 56.100 0.007 0.000 0.818 317 R CB -2.102 28.290 30.300 0.154 0.000 1.216 317 R HN 0.480 nan 8.270 nan 0.000 0.513 318 K N 0.118 120.327 120.400 -0.318 0.000 2.306 318 K HA 0.452 4.773 4.320 0.002 0.000 0.236 318 K C 0.166 176.644 176.600 -0.202 0.000 1.013 318 K CA -0.433 55.802 56.287 -0.088 0.000 0.857 318 K CB 1.727 34.209 32.500 -0.031 0.000 1.214 318 K HN 0.115 nan 8.250 nan 0.000 0.449 319 S N 1.289 117.090 115.700 0.170 0.000 2.478 319 S HA 0.646 5.117 4.470 0.002 0.000 0.312 319 S C -0.436 174.235 174.600 0.118 0.000 1.094 319 S CA -0.811 57.550 58.200 0.267 0.000 1.081 319 S CB 0.605 64.040 63.200 0.393 0.000 1.007 319 S HN 0.377 nan 8.310 nan 0.000 0.475 320 I N 1.811 122.435 120.570 0.090 0.000 2.827 320 I HA 0.386 4.557 4.170 0.002 0.000 0.298 320 I C -0.208 175.948 176.117 0.065 0.000 1.235 320 I CA -0.632 60.702 61.300 0.056 0.000 1.021 320 I CB 2.604 40.619 38.000 0.026 0.000 1.259 320 I HN 0.763 nan 8.210 nan 0.000 0.427 321 R N 2.951 123.477 120.500 0.043 0.000 3.436 321 R HA 0.483 4.824 4.340 0.002 0.000 0.247 321 R C -0.680 175.617 176.300 -0.005 0.000 1.434 321 R CA -0.266 55.862 56.100 0.046 0.000 1.543 321 R CB 0.695 31.020 30.300 0.043 0.000 1.289 321 R HN 0.260 nan 8.270 nan 0.000 0.664 322 V N 0.920 120.828 119.914 -0.009 0.000 2.617 322 V HA 0.129 4.250 4.120 0.002 0.000 0.298 322 V C 1.091 177.130 176.094 -0.093 0.000 1.048 322 V CA 0.136 62.401 62.300 -0.059 0.000 0.964 322 V CB 1.965 33.774 31.823 -0.024 0.000 1.004 322 V HN 0.667 nan 8.190 nan 0.000 0.466 323 S N 1.956 117.540 115.700 -0.193 0.000 2.731 323 S HA 0.225 4.696 4.470 0.002 0.000 0.244 323 S C 0.454 174.835 174.600 -0.366 0.000 1.084 323 S CA -0.135 57.870 58.200 -0.325 0.000 0.877 323 S CB 0.218 63.115 63.200 -0.505 0.000 0.798 323 S HN 0.725 nan 8.310 nan 0.000 0.496 324 H N 1.046 120.075 119.070 -0.068 0.000 2.466 324 H HA 0.714 5.271 4.556 0.002 0.000 0.338 324 H C -0.928 174.482 175.328 0.137 0.000 1.091 324 H CA -0.521 55.535 56.048 0.014 0.000 1.207 324 H CB 1.747 31.504 29.762 -0.009 0.000 1.466 324 H HN 0.103 nan 8.280 nan 0.000 0.493 325 V N 2.792 122.907 119.914 0.335 0.000 2.850 325 V HA 0.331 4.452 4.120 0.002 0.000 0.315 325 V C 0.163 176.468 176.094 0.352 0.000 1.064 325 V CA -0.835 61.677 62.300 0.354 0.000 0.979 325 V CB 2.297 34.231 31.823 0.186 0.000 1.039 325 V HN 0.649 nan 8.190 nan 0.000 0.452 326 K N 3.020 123.542 120.400 0.202 0.000 2.613 326 K HA 0.531 4.852 4.320 0.002 0.000 0.248 326 K C -1.657 174.913 176.600 -0.049 0.000 0.959 326 K CA -0.652 55.580 56.287 -0.092 0.000 0.855 326 K CB 1.622 33.658 32.500 -0.773 0.000 1.143 326 K HN 0.530 nan 8.250 nan 0.000 0.437 327 L N 3.253 124.497 121.223 0.035 0.000 2.305 327 L HA 0.470 4.811 4.340 0.002 0.000 0.281 327 L C -1.063 175.896 176.870 0.148 0.000 1.085 327 L CA 0.731 55.624 54.840 0.088 0.000 0.813 327 L CB 1.708 43.846 42.059 0.131 0.000 1.157 327 L HN 0.627 nan 8.230 nan 0.000 0.436 328 T N 7.143 121.766 114.554 0.115 0.000 2.847 328 T HA 0.521 4.872 4.350 0.002 0.000 0.291 328 T C -0.334 174.441 174.700 0.125 0.000 0.998 328 T CA -0.280 61.907 62.100 0.145 0.000 0.967 328 T CB 0.471 69.368 68.868 0.049 0.000 0.954 328 T HN 0.624 nan 8.240 nan 0.000 0.441 329 I N 2.508 123.164 120.570 0.144 0.000 2.392 329 I HA 0.746 4.917 4.170 0.002 0.000 0.295 329 I C -0.675 175.469 176.117 0.045 0.000 0.985 329 I CA -0.986 60.355 61.300 0.069 0.000 1.221 329 I CB 1.447 39.439 38.000 -0.013 0.000 1.366 329 I HN 0.595 nan 8.210 nan 0.000 0.467 330 I N 7.486 128.101 120.570 0.076 0.000 2.498 330 I HA 0.501 4.672 4.170 0.002 0.000 0.290 330 I C -2.150 174.025 176.117 0.096 0.000 1.032 330 I CA -2.357 59.001 61.300 0.096 0.000 1.073 330 I CB 3.236 41.322 38.000 0.143 0.000 1.251 330 I HN 0.490 nan 8.210 nan 0.000 0.426 331 P HA 0.171 nan 4.420 nan 0.000 0.251 331 P C -1.065 176.311 177.300 0.127 0.000 1.223 331 P CA 0.708 63.873 63.100 0.107 0.000 0.796 331 P CB 0.204 31.975 31.700 0.118 0.000 1.068 332 D N -3.221 117.177 120.400 -0.003 0.000 2.918 332 D HA 0.457 5.098 4.640 0.002 0.000 0.342 332 D C -0.113 176.068 176.300 -0.199 0.000 1.403 332 D CA 0.020 53.969 54.000 -0.086 0.000 0.776 332 D CB -0.100 40.676 40.800 -0.041 0.000 1.365 332 D HN 0.141 nan 8.370 nan 0.000 0.468 333 G N -1.873 106.748 108.800 -0.298 0.000 2.280 333 G HA2 0.568 4.529 3.960 0.002 0.000 0.277 333 G HA3 0.568 4.529 3.960 0.002 0.000 0.277 333 G C -0.532 174.036 174.900 -0.554 0.000 1.288 333 G CA 0.194 45.090 45.100 -0.339 0.000 1.075 333 G HN 1.496 nan 8.290 nan 0.000 0.480 334 G N -1.630 106.756 108.800 -0.690 0.000 2.563 334 G HA2 0.824 4.785 3.960 0.002 0.000 0.302 334 G HA3 0.824 4.785 3.960 0.002 0.000 0.302 334 G C -1.272 173.008 174.900 -1.032 0.000 1.301 334 G CA 0.080 44.473 45.100 -1.179 0.000 0.965 334 G HN 1.545 nan 8.290 nan 0.000 0.480 335 V N 0.759 120.308 119.914 -0.608 0.000 2.888 335 V HA 0.412 4.533 4.120 0.002 0.000 0.309 335 V C 0.638 176.884 176.094 0.255 0.000 1.114 335 V CA -0.819 61.452 62.300 -0.048 0.000 0.940 335 V CB 1.862 33.778 31.823 0.156 0.000 1.021 335 V HN 0.770 nan 8.190 nan 0.000 0.426 336 K N 2.228 122.879 120.400 0.418 0.000 2.078 336 K HA 0.283 4.604 4.320 0.002 0.000 0.203 336 K C 0.630 177.415 176.600 0.309 0.000 1.043 336 K CA 1.364 57.919 56.287 0.447 0.000 0.960 336 K CB 0.321 33.064 32.500 0.405 0.000 0.761 336 K HN 0.613 nan 8.250 nan 0.000 0.448 337 R N -0.576 120.079 120.500 0.259 0.000 2.774 337 R HA 0.381 4.722 4.340 0.002 0.000 0.272 337 R C -1.330 175.087 176.300 0.195 0.000 1.000 337 R CA -0.944 55.282 56.100 0.210 0.000 0.906 337 R CB 1.191 31.604 30.300 0.188 0.000 1.227 337 R HN 0.158 nan 8.270 nan 0.000 0.468 338 I N 1.095 121.763 120.570 0.164 0.000 2.500 338 I HA 0.400 4.571 4.170 0.002 0.000 0.286 338 I C -1.007 175.178 176.117 0.114 0.000 1.063 338 I CA -0.449 60.941 61.300 0.151 0.000 1.062 338 I CB 1.036 39.116 38.000 0.133 0.000 1.223 338 I HN 0.340 nan 8.210 nan 0.000 0.435 339 R N 5.475 126.045 120.500 0.117 0.000 2.720 339 R HA 0.801 5.142 4.340 0.002 0.000 0.272 339 R C -1.331 174.993 176.300 0.040 0.000 0.991 339 R CA -1.062 55.057 56.100 0.032 0.000 1.010 339 R CB 1.931 32.279 30.300 0.079 0.000 1.141 339 R HN 0.404 nan 8.270 nan 0.000 0.494 340 V N 2.185 122.039 119.914 -0.099 0.000 2.595 340 V HA 0.208 4.329 4.120 0.002 0.000 0.269 340 V C -1.297 174.744 176.094 -0.087 0.000 0.982 340 V CA -0.889 61.403 62.300 -0.014 0.000 0.873 340 V CB 0.885 32.711 31.823 0.006 0.000 1.051 340 V HN 0.617 nan 8.190 nan 0.000 0.466 341 W N 3.297 124.585 121.300 -0.020 0.000 2.335 341 W HA 0.694 5.354 4.660 0.001 0.000 0.306 341 W C 0.866 177.326 176.519 -0.099 0.000 1.216 341 W CA 0.431 57.736 57.345 -0.066 0.000 1.237 341 W CB 1.530 30.945 29.460 -0.075 0.000 1.243 341 W HN 0.689 nan 8.180 nan 0.000 0.493 342 G N 1.251 110.090 108.800 0.066 0.000 2.871 342 G HA2 0.657 4.618 3.960 0.002 0.000 0.282 342 G HA3 0.657 4.618 3.960 0.002 0.000 0.282 342 G C -2.070 172.742 174.900 -0.147 0.000 1.212 342 G CA -0.657 44.450 45.100 0.013 0.000 0.812 342 G HN 0.331 nan 8.290 nan 0.000 0.547 343 Y N -1.780 118.667 120.300 0.245 0.000 2.705 343 Y HA 0.714 5.265 4.550 0.001 0.000 0.332 343 Y C 0.382 176.435 175.900 0.255 0.000 1.157 343 Y CA 0.164 58.400 58.100 0.227 0.000 1.091 343 Y CB 1.875 40.467 38.460 0.221 0.000 1.301 343 Y HN 1.046 nan 8.280 nan 0.000 0.488 344 H N 0.000 119.240 119.070 0.283 0.000 2.539 344 H HA 0.000 4.557 4.556 0.002 0.000 0.296 344 H CA 0.000 56.139 56.048 0.152 0.000 1.023 344 H CB 0.000 29.837 29.762 0.124 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496