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 1ska_1_A DATA FIRST_RESID 8 DATA SEQUENCE cDTVDLGYQc SPATSHLWGQ YSPFFSLEDE LSVSSKLPKD cRITLVQVLS DATA SEQUENCE RHGARYPTSS KSKKYKKLVT AIQANATDFK GKFAFLKTYN YTLGADDLTP DATA SEQUENCE FGEQQLVNSG IKFYQRYKAL ARSVVPFIRA SGSDRVIASG EKFIEGFQQA DATA SEQUENCE KLADPGATXN RAAPAISVII PESETFNNTL DHGVcTKFEA SQLGDEVAAN DATA SEQUENCE FTALFAPDIR ARAEKHLPGV TLTDEDVVSL MDMcSFDTVA RTSDASQLSP DATA SEQUENCE FcQLFTHNEW KKYNYLQSLG KYYGYGAGNP LGPAQGIGFT NELIARLTRS DATA SEQUENCE PVQDHTSTNS TLVSNPATFP LNATMYVDFS HDNSMVSIFF ALGLYNGTEP DATA SEQUENCE LSRTSVESAK ELDGYSASWV VPFGARAYFE TMQcKSEKEP LVRALINDRV DATA SEQUENCE VPLHGcDVDK LGRcKLNDFV KGLSWARSGG NWGEcF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c C 0.000 174.097 174.090 0.012 0.000 1.270 8 c CA 0.000 56.303 56.329 -0.043 0.000 1.963 8 c CB 0.000 42.423 42.510 -0.145 0.000 2.134 9 D N 2.739 123.304 120.400 0.274 0.000 2.317 9 D HA 0.421 5.061 4.640 0.000 0.000 0.252 9 D C 0.235 176.667 176.300 0.220 0.000 1.174 9 D CA 0.862 55.099 54.000 0.395 0.000 0.866 9 D CB 1.041 42.202 40.800 0.601 0.000 1.127 9 D HN 0.551 nan 8.370 nan 0.000 0.467 10 T N 0.024 114.684 114.554 0.177 0.000 2.902 10 T HA 0.283 4.633 4.350 0.000 0.000 0.283 10 T C 1.505 176.305 174.700 0.168 0.000 1.009 10 T CA -0.893 61.288 62.100 0.134 0.000 1.051 10 T CB 1.489 70.409 68.868 0.086 0.000 0.999 10 T HN 0.075 nan 8.240 nan 0.000 0.474 11 V N 1.750 121.744 119.914 0.132 0.000 2.252 11 V HA -0.176 3.944 4.120 0.000 0.000 0.249 11 V C 2.306 178.507 176.094 0.178 0.000 1.056 11 V CA 2.155 64.539 62.300 0.140 0.000 1.022 11 V CB -0.609 31.268 31.823 0.089 0.000 0.641 11 V HN 0.888 nan 8.190 nan 0.000 0.445 12 D N -0.625 119.858 120.400 0.139 0.000 2.194 12 D HA 0.030 4.670 4.640 0.000 0.000 0.204 12 D C 1.745 178.155 176.300 0.183 0.000 0.964 12 D CA 1.058 55.146 54.000 0.146 0.000 0.846 12 D CB 0.151 41.000 40.800 0.082 0.000 0.962 12 D HN 0.373 nan 8.370 nan 0.000 0.490 13 L N -0.827 120.478 121.223 0.137 0.000 2.858 13 L HA 0.312 4.652 4.340 0.000 0.000 0.251 13 L C 1.299 178.127 176.870 -0.069 0.000 1.149 13 L CA -0.071 54.794 54.840 0.041 0.000 0.955 13 L CB 0.512 42.572 42.059 0.002 0.000 1.289 13 L HN 0.028 nan 8.230 nan 0.000 0.542 14 G N 0.679 109.552 108.800 0.123 0.000 2.552 14 G HA2 -0.394 3.566 3.960 0.000 0.000 0.265 14 G HA3 -0.394 3.566 3.960 0.000 0.000 0.265 14 G C -0.624 174.373 174.900 0.161 0.000 1.234 14 G CA 0.082 45.250 45.100 0.113 0.000 0.944 14 G HN 0.125 nan 8.290 nan 0.000 0.568 15 Y N 2.262 122.614 120.300 0.087 0.000 2.350 15 Y HA 0.611 5.161 4.550 0.001 0.000 0.340 15 Y C 0.908 176.908 175.900 0.167 0.000 1.006 15 Y CA -0.130 58.089 58.100 0.198 0.000 1.166 15 Y CB 1.243 39.891 38.460 0.313 0.000 1.168 15 Y HN 0.348 nan 8.280 nan 0.000 0.502 16 Q N 4.953 124.571 119.800 -0.304 0.000 2.129 16 Q HA 0.230 4.570 4.340 0.000 0.000 0.274 16 Q C -0.829 174.895 176.000 -0.460 0.000 0.854 16 Q CA 0.005 55.648 55.803 -0.267 0.000 1.123 16 Q CB 0.338 28.990 28.738 -0.143 0.000 1.226 16 Q HN 0.541 nan 8.270 nan 0.000 0.454 17 c N 1.251 119.366 118.600 -0.809 0.000 2.388 17 c HA 0.317 4.887 4.570 0.000 0.000 0.362 17 c C 1.106 174.935 174.090 -0.434 0.000 1.266 17 c CA 0.039 56.018 56.329 -0.583 0.000 2.028 17 c CB 0.424 42.572 42.510 -0.603 0.000 2.440 17 c HN 0.634 nan 8.230 nan 0.000 0.547 18 S N 3.646 119.163 115.700 -0.305 0.000 3.477 18 S HA -0.140 4.330 4.470 0.000 0.000 0.371 18 S C -1.195 173.144 174.600 -0.435 0.000 0.965 18 S CA 0.715 58.747 58.200 -0.280 0.000 1.239 18 S CB -0.714 62.381 63.200 -0.176 0.000 0.918 18 S HN 0.846 nan 8.310 nan 0.000 0.498 19 P HA -0.097 nan 4.420 nan 0.000 0.220 19 P C 1.457 178.293 177.300 -0.772 0.000 1.148 19 P CA 1.374 63.838 63.100 -1.060 0.000 0.803 19 P CB -0.040 31.037 31.700 -1.039 0.000 0.782 20 A N -0.448 122.112 122.820 -0.433 0.000 2.076 20 A HA -0.128 4.193 4.320 0.000 0.000 0.220 20 A C 2.142 179.649 177.584 -0.127 0.000 1.160 20 A CA 2.239 54.143 52.037 -0.221 0.000 0.653 20 A CB -1.414 17.434 19.000 -0.253 0.000 0.801 20 A HN 0.228 nan 8.150 nan 0.000 0.455 21 T N -1.347 113.002 114.554 -0.341 0.000 3.071 21 T HA -0.004 4.347 4.350 0.000 0.000 0.239 21 T C 2.259 176.322 174.700 -1.062 0.000 0.997 21 T CA 1.008 62.794 62.100 -0.524 0.000 1.134 21 T CB -0.161 68.453 68.868 -0.424 0.000 0.928 21 T HN 0.699 nan 8.240 nan 0.000 0.453 22 S N 1.483 116.509 115.700 -1.123 0.000 2.447 22 S HA -0.107 4.363 4.470 0.000 0.000 0.233 22 S C 1.352 175.343 174.600 -1.015 0.000 1.006 22 S CA 0.863 58.023 58.200 -1.733 0.000 0.957 22 S CB -0.818 61.957 63.200 -0.709 0.000 0.773 22 S HN 0.684 nan 8.310 nan 0.000 0.507 23 H N 0.211 118.764 119.070 -0.861 0.000 2.533 23 H HA 0.348 4.904 4.556 -0.000 0.000 0.271 23 H C 0.318 175.442 175.328 -0.340 0.000 1.000 23 H CA 0.078 55.650 56.048 -0.794 0.000 1.149 23 H CB 0.078 29.116 29.762 -1.207 0.000 1.375 23 H HN 0.348 nan 8.280 nan 0.000 0.582 24 L N 0.414 121.458 121.223 -0.298 0.000 3.218 24 L HA 0.105 4.445 4.340 0.000 0.000 0.279 24 L C -0.124 176.920 176.870 0.291 0.000 1.287 24 L CA -0.253 54.597 54.840 0.018 0.000 1.024 24 L CB 0.408 42.516 42.059 0.081 0.000 1.409 24 L HN 0.407 nan 8.230 nan 0.000 0.580 25 W N 0.875 122.308 121.300 0.221 0.000 3.102 25 W HA 0.456 5.117 4.660 0.001 0.000 0.401 25 W C 1.346 177.978 176.519 0.188 0.000 1.070 25 W CA -0.251 57.297 57.345 0.339 0.000 1.921 25 W CB -0.528 29.029 29.460 0.162 0.000 1.118 25 W HN 0.284 nan 8.180 nan 0.000 0.647 26 G N 2.436 111.380 108.800 0.240 0.000 2.611 26 G HA2 -0.410 3.551 3.960 0.000 0.000 0.301 26 G HA3 -0.410 3.551 3.960 0.000 0.000 0.301 26 G C 1.256 176.098 174.900 -0.098 0.000 1.233 26 G CA 1.111 46.206 45.100 -0.008 0.000 0.993 26 G HN 0.274 nan 8.290 nan 0.000 0.553 27 Q N 0.473 120.083 119.800 -0.317 0.000 2.515 27 Q HA 0.019 4.359 4.340 0.000 0.000 0.212 27 Q C 1.580 177.179 176.000 -0.669 0.000 0.970 27 Q CA 1.864 57.426 55.803 -0.402 0.000 0.941 27 Q CB -0.033 28.477 28.738 -0.380 0.000 0.998 27 Q HN 0.804 nan 8.270 nan 0.000 0.518 28 Y N 0.585 120.627 120.300 -0.431 0.000 2.468 28 Y HA 0.357 4.908 4.550 0.002 0.000 0.268 28 Y C 0.595 176.380 175.900 -0.191 0.000 1.177 28 Y CA -1.123 56.491 58.100 -0.809 0.000 1.265 28 Y CB 0.289 38.484 38.460 -0.442 0.000 1.103 28 Y HN -0.076 nan 8.280 nan 0.000 0.522 29 S N 2.796 118.610 115.700 0.190 0.000 2.528 29 S HA 0.205 4.676 4.470 0.000 0.000 0.277 29 S C -2.395 172.433 174.600 0.380 0.000 1.297 29 S CA -1.081 57.346 58.200 0.378 0.000 1.052 29 S CB 0.654 64.067 63.200 0.355 0.000 0.917 29 S HN -0.025 nan 8.310 nan 0.000 0.492 30 P HA 0.057 nan 4.420 nan 0.000 0.268 30 P C -0.113 177.449 177.300 0.438 0.000 1.205 30 P CA -0.442 62.949 63.100 0.485 0.000 0.771 30 P CB 0.199 32.089 31.700 0.317 0.000 0.858 31 F N 5.348 125.436 119.950 0.230 0.000 2.604 31 F HA 0.118 4.644 4.527 -0.000 0.000 0.390 31 F C -0.573 175.313 175.800 0.144 0.000 1.053 31 F CA 0.131 58.157 58.000 0.043 0.000 1.256 31 F CB -0.501 38.511 39.000 0.021 0.000 0.996 31 F HN 0.196 nan 8.300 nan 0.000 0.564 32 F N 3.336 122.689 119.950 -0.996 0.000 2.569 32 F HA 0.522 5.048 4.527 -0.001 0.000 0.312 32 F C -0.446 174.622 175.800 -1.221 0.000 1.109 32 F CA -1.317 56.001 58.000 -1.136 0.000 0.919 32 F CB 0.626 39.051 39.000 -0.958 0.000 1.211 32 F HN 0.485 nan 8.300 nan 0.000 0.446 33 S N 2.528 117.712 115.700 -0.860 0.000 2.549 33 S HA 0.332 4.802 4.470 0.000 0.000 0.283 33 S C 0.037 174.431 174.600 -0.343 0.000 1.320 33 S CA -0.399 57.534 58.200 -0.445 0.000 1.058 33 S CB 0.335 63.448 63.200 -0.145 0.000 0.882 33 S HN 0.755 nan 8.310 nan 0.000 0.498 34 L N 3.529 124.540 121.223 -0.353 0.000 3.017 34 L HA 0.356 4.696 4.340 0.000 0.000 0.255 34 L C 0.580 177.305 176.870 -0.242 0.000 1.247 34 L CA -0.187 54.394 54.840 -0.431 0.000 1.038 34 L CB -0.024 41.627 42.059 -0.681 0.000 1.380 34 L HN 0.716 nan 8.230 nan 0.000 0.548 35 E N 0.902 121.017 120.200 -0.142 0.000 2.529 35 E HA -0.148 4.203 4.350 0.000 0.000 0.259 35 E C 0.182 176.736 176.600 -0.076 0.000 0.966 35 E CA 0.569 56.922 56.400 -0.078 0.000 0.937 35 E CB 0.231 29.907 29.700 -0.040 0.000 0.923 35 E HN 0.235 nan 8.360 nan 0.000 0.468 36 D N 2.129 122.499 120.400 -0.051 0.000 3.046 36 D HA -0.172 4.468 4.640 0.000 0.000 0.210 36 D C -0.853 175.435 176.300 -0.020 0.000 1.124 36 D CA 1.090 55.073 54.000 -0.028 0.000 0.986 36 D CB -0.547 40.239 40.800 -0.023 0.000 1.118 36 D HN 0.575 nan 8.370 nan 0.000 0.416 37 E N 0.333 120.500 120.200 -0.055 0.000 2.152 37 E HA 0.252 4.603 4.350 0.000 0.000 0.285 37 E C 1.142 177.811 176.600 0.115 0.000 1.043 37 E CA -0.727 55.670 56.400 -0.006 0.000 0.839 37 E CB 1.043 30.615 29.700 -0.213 0.000 1.069 37 E HN 0.137 nan 8.360 nan 0.000 0.399 38 L N 2.472 123.785 121.223 0.150 0.000 3.737 38 L HA -0.273 4.067 4.340 0.000 0.000 0.418 38 L C -0.418 176.517 176.870 0.109 0.000 1.216 38 L CA 1.070 56.006 54.840 0.159 0.000 0.915 38 L CB -1.393 40.824 42.059 0.262 0.000 1.834 38 L HN 0.489 nan 8.230 nan 0.000 0.943 39 S N -2.546 113.191 115.700 0.062 0.000 2.615 39 S HA 0.812 5.282 4.470 0.000 0.000 0.269 39 S C -0.259 174.349 174.600 0.014 0.000 1.161 39 S CA -0.270 57.950 58.200 0.034 0.000 0.817 39 S CB 1.459 64.671 63.200 0.019 0.000 1.131 39 S HN 0.910 nan 8.310 nan 0.000 0.467 40 V N 0.934 120.850 119.914 0.002 0.000 3.336 40 V HA 0.716 4.836 4.120 0.000 0.000 0.304 40 V C 0.892 176.980 176.094 -0.010 0.000 1.073 40 V CA -0.424 61.873 62.300 -0.004 0.000 1.074 40 V CB 0.889 32.708 31.823 -0.007 0.000 1.161 40 V HN 0.903 nan 8.190 nan 0.000 0.460 41 S N 0.605 116.298 115.700 -0.011 0.000 2.558 41 S HA 0.034 4.505 4.470 0.000 0.000 0.291 41 S C 1.334 175.926 174.600 -0.014 0.000 1.306 41 S CA 0.230 58.422 58.200 -0.014 0.000 1.056 41 S CB 0.381 63.572 63.200 -0.015 0.000 0.836 41 S HN 1.695 nan 8.310 nan 0.000 0.504 42 S N 3.390 119.082 115.700 -0.013 0.000 2.631 42 S HA 0.196 4.667 4.470 0.000 0.000 0.217 42 S C 0.358 174.948 174.600 -0.018 0.000 0.958 42 S CA -0.226 57.971 58.200 -0.005 0.000 0.920 42 S CB -0.160 63.046 63.200 0.010 0.000 0.776 42 S HN 0.673 nan 8.310 nan 0.000 0.517 43 K N 0.847 121.231 120.400 -0.028 0.000 2.276 43 K HA 0.211 4.532 4.320 0.000 0.000 0.259 43 K C -0.339 176.235 176.600 -0.042 0.000 1.001 43 K CA -0.546 55.715 56.287 -0.044 0.000 0.927 43 K CB 0.277 32.754 32.500 -0.038 0.000 0.969 43 K HN 0.215 nan 8.250 nan 0.000 0.490 44 L N 4.514 125.701 121.223 -0.060 0.000 2.418 44 L HA 0.143 4.483 4.340 0.000 0.000 0.274 44 L C -2.200 174.651 176.870 -0.031 0.000 1.135 44 L CA -1.303 53.509 54.840 -0.045 0.000 0.870 44 L CB -0.037 41.984 42.059 -0.062 0.000 1.154 44 L HN 0.425 nan 8.230 nan 0.000 0.462 45 P HA 0.006 nan 4.420 nan 0.000 0.266 45 P C -0.943 176.347 177.300 -0.017 0.000 1.195 45 P CA -0.211 62.880 63.100 -0.016 0.000 0.768 45 P CB 0.303 31.997 31.700 -0.010 0.000 0.838 46 K N 2.922 123.312 120.400 -0.017 0.000 2.489 46 K HA -0.084 4.236 4.320 0.000 0.000 0.278 46 K C -0.113 176.480 176.600 -0.013 0.000 1.000 46 K CA 0.493 56.770 56.287 -0.016 0.000 1.012 46 K CB -0.080 32.411 32.500 -0.015 0.000 0.903 46 K HN 0.519 nan 8.250 nan 0.000 0.485 47 D N 0.804 121.197 120.400 -0.013 0.000 3.006 47 D HA -0.155 4.485 4.640 0.000 0.000 0.205 47 D C -0.660 175.636 176.300 -0.007 0.000 1.075 47 D CA 0.850 54.844 54.000 -0.009 0.000 1.000 47 D CB -1.825 38.971 40.800 -0.007 0.000 1.097 47 D HN 0.495 nan 8.370 nan 0.000 0.426 48 c N 0.692 119.288 118.600 -0.007 0.000 2.614 48 c HA 0.762 5.333 4.570 0.000 0.000 0.320 48 c C 0.465 174.553 174.090 -0.002 0.000 1.200 48 c CA -1.000 55.328 56.329 -0.002 0.000 1.700 48 c CB 2.580 45.090 42.510 0.001 0.000 2.275 48 c HN 0.289 nan 8.230 nan 0.000 0.492 49 R N 1.921 122.423 120.500 0.004 0.000 2.561 49 R HA 0.592 4.933 4.340 0.000 0.000 0.297 49 R C -1.027 175.286 176.300 0.022 0.000 0.969 49 R CA -0.541 55.563 56.100 0.006 0.000 0.879 49 R CB 0.734 31.034 30.300 0.000 0.000 1.178 49 R HN 0.685 nan 8.270 nan 0.000 0.445 50 I N 4.494 125.088 120.570 0.040 0.000 2.618 50 I HA 0.001 4.171 4.170 0.000 0.000 0.284 50 I C 1.483 177.620 176.117 0.034 0.000 1.146 50 I CA 0.416 61.753 61.300 0.062 0.000 1.425 50 I CB 1.166 39.251 38.000 0.142 0.000 1.383 50 I HN 0.904 nan 8.210 nan 0.000 0.562 51 T N 3.738 118.309 114.554 0.029 0.000 2.990 51 T HA 0.337 4.688 4.350 0.000 0.000 0.250 51 T C 0.259 174.969 174.700 0.017 0.000 1.041 51 T CA -0.103 62.008 62.100 0.019 0.000 1.010 51 T CB 0.417 69.297 68.868 0.020 0.000 1.003 51 T HN 0.476 nan 8.240 nan 0.000 0.499 52 L N 0.633 121.869 121.223 0.022 0.000 2.592 52 L HA 0.752 5.092 4.340 0.000 0.000 0.258 52 L C -2.109 174.770 176.870 0.016 0.000 0.926 52 L CA -1.027 53.834 54.840 0.035 0.000 0.885 52 L CB 2.296 44.407 42.059 0.086 0.000 1.380 52 L HN -0.010 nan 8.230 nan 0.000 0.415 53 V N 3.817 123.725 119.914 -0.010 0.000 2.638 53 V HA 0.570 4.690 4.120 0.000 0.000 0.306 53 V C -1.064 175.096 176.094 0.111 0.000 1.052 53 V CA -0.233 62.036 62.300 -0.051 0.000 0.885 53 V CB 2.124 33.656 31.823 -0.485 0.000 0.999 53 V HN 0.930 nan 8.190 nan 0.000 0.424 54 Q N 4.912 124.837 119.800 0.209 0.000 2.290 54 Q HA 0.677 5.017 4.340 0.000 0.000 0.259 54 Q C -1.532 174.610 176.000 0.237 0.000 0.941 54 Q CA -0.282 55.688 55.803 0.279 0.000 0.912 54 Q CB 1.935 30.893 28.738 0.366 0.000 1.244 54 Q HN 0.664 nan 8.270 nan 0.000 0.441 55 V N 4.948 124.878 119.914 0.026 0.000 2.547 55 V HA 0.537 4.657 4.120 0.000 0.000 0.299 55 V C -0.846 175.183 176.094 -0.109 0.000 1.040 55 V CA -0.907 61.353 62.300 -0.065 0.000 0.913 55 V CB 1.517 33.050 31.823 -0.483 0.000 0.992 55 V HN 0.796 nan 8.190 nan 0.000 0.449 56 L N 3.975 125.151 121.223 -0.078 0.000 2.372 56 L HA 0.769 5.109 4.340 0.000 0.000 0.274 56 L C -0.360 176.362 176.870 -0.248 0.000 0.988 56 L CA 0.483 55.218 54.840 -0.176 0.000 0.833 56 L CB 1.835 43.888 42.059 -0.011 0.000 1.236 56 L HN 0.701 nan 8.230 nan 0.000 0.410 57 S N 4.606 120.071 115.700 -0.392 0.000 2.568 57 S HA 0.687 5.157 4.470 0.000 0.000 0.293 57 S C -0.563 173.963 174.600 -0.124 0.000 1.089 57 S CA -0.751 57.295 58.200 -0.256 0.000 0.945 57 S CB 1.519 64.509 63.200 -0.350 0.000 1.077 57 S HN 0.775 nan 8.310 nan 0.000 0.485 58 R N 0.736 121.210 120.500 -0.043 0.000 2.553 58 R HA 0.400 4.740 4.340 0.000 0.000 0.263 58 R C -0.219 176.129 176.300 0.080 0.000 1.066 58 R CA -0.549 55.530 56.100 -0.036 0.000 1.135 58 R CB 0.370 30.621 30.300 -0.082 0.000 1.148 58 R HN 0.911 nan 8.270 nan 0.000 0.558 59 H N -0.954 118.178 119.070 0.104 0.000 2.745 59 H HA 0.310 4.868 4.556 0.004 0.000 0.373 59 H C 0.431 175.837 175.328 0.130 0.000 1.226 59 H CA -0.148 55.956 56.048 0.093 0.000 1.435 59 H CB 0.259 30.058 29.762 0.061 0.000 1.461 59 H HN 0.654 nan 8.280 nan 0.000 0.616 60 G N -0.465 108.502 108.800 0.280 0.000 2.535 60 G HA2 0.432 4.393 3.960 0.000 0.000 0.282 60 G HA3 0.432 4.393 3.960 0.000 0.000 0.282 60 G C -0.342 174.542 174.900 -0.025 0.000 1.350 60 G CA -0.643 44.541 45.100 0.139 0.000 1.039 60 G HN 1.012 nan 8.290 nan 0.000 0.509 61 A N -0.609 121.991 122.820 -0.367 0.000 2.561 61 A HA 0.496 4.816 4.320 0.000 0.000 0.234 61 A C 0.833 178.030 177.584 -0.645 0.000 1.055 61 A CA 0.689 52.078 52.037 -1.080 0.000 0.756 61 A CB -0.098 18.703 19.000 -0.332 0.000 0.986 61 A HN 1.007 nan 8.150 nan 0.000 0.505 62 R N 0.944 121.036 120.500 -0.680 0.000 2.855 62 R HA 0.643 4.983 4.340 0.000 0.000 0.266 62 R C -1.423 174.824 176.300 -0.090 0.000 1.034 62 R CA -0.932 55.000 56.100 -0.279 0.000 0.944 62 R CB 0.551 30.798 30.300 -0.087 0.000 1.219 62 R HN 0.478 nan 8.270 nan 0.000 0.474 63 Y N 0.361 120.715 120.300 0.091 0.000 2.385 63 Y HA 0.221 4.771 4.550 -0.001 0.000 0.346 63 Y C -1.784 174.083 175.900 -0.055 0.000 1.270 63 Y CA -1.656 56.484 58.100 0.067 0.000 1.472 63 Y CB -0.014 38.446 38.460 -0.001 0.000 1.354 63 Y HN 0.451 nan 8.280 nan 0.000 0.611 64 P HA -0.005 nan 4.420 nan 0.000 0.268 64 P C -0.366 176.837 177.300 -0.161 0.000 1.208 64 P CA -0.163 62.582 63.100 -0.592 0.000 0.777 64 P CB 0.229 31.584 31.700 -0.576 0.000 0.875 65 T N -1.521 112.967 114.554 -0.110 0.000 2.795 65 T HA 0.024 4.374 4.350 0.000 0.000 0.314 65 T C 1.499 176.147 174.700 -0.087 0.000 1.069 65 T CA 0.249 62.329 62.100 -0.033 0.000 1.071 65 T CB -0.113 68.762 68.868 0.011 0.000 0.988 65 T HN 0.443 nan 8.240 nan 0.000 0.543 66 S N 0.923 116.595 115.700 -0.047 0.000 2.365 66 S HA -0.220 4.251 4.470 0.000 0.000 0.225 66 S C 2.279 176.824 174.600 -0.092 0.000 1.039 66 S CA 1.446 59.611 58.200 -0.058 0.000 1.033 66 S CB -1.312 61.869 63.200 -0.033 0.000 0.887 66 S HN 0.851 nan 8.310 nan 0.000 0.447 67 S N 1.669 117.318 115.700 -0.084 0.000 2.359 67 S HA -0.133 4.337 4.470 0.000 0.000 0.224 67 S C 1.983 176.471 174.600 -0.188 0.000 1.035 67 S CA 1.251 59.392 58.200 -0.098 0.000 1.018 67 S CB -0.403 62.763 63.200 -0.057 0.000 0.876 67 S HN 0.473 nan 8.310 nan 0.000 0.448 68 K N 0.732 120.969 120.400 -0.271 0.000 2.167 68 K HA 0.123 4.443 4.320 0.000 0.000 0.203 68 K C 2.501 178.603 176.600 -0.830 0.000 1.052 68 K CA 0.798 56.740 56.287 -0.575 0.000 0.956 68 K CB -0.759 31.385 32.500 -0.593 0.000 0.735 68 K HN 0.377 nan 8.250 nan 0.000 0.451 69 S N 1.150 116.578 115.700 -0.452 0.000 2.382 69 S HA -0.092 4.378 4.470 0.000 0.000 0.228 69 S C 1.774 176.246 174.600 -0.214 0.000 1.027 69 S CA 1.268 59.337 58.200 -0.219 0.000 0.991 69 S CB 0.114 63.302 63.200 -0.021 0.000 0.823 69 S HN 0.240 nan 8.310 nan 0.000 0.469 70 K N 0.554 120.831 120.400 -0.205 0.000 2.057 70 K HA -0.009 4.311 4.320 0.000 0.000 0.206 70 K C 2.265 178.762 176.600 -0.171 0.000 1.050 70 K CA 1.017 57.206 56.287 -0.164 0.000 0.935 70 K CB -0.098 32.334 32.500 -0.114 0.000 0.715 70 K HN 0.293 nan 8.250 nan 0.000 0.439 71 K N -0.033 120.246 120.400 -0.202 0.000 2.057 71 K HA -0.140 4.180 4.320 0.000 0.000 0.207 71 K C 2.136 178.734 176.600 -0.002 0.000 1.049 71 K CA 1.395 57.614 56.287 -0.113 0.000 0.931 71 K CB -0.169 32.267 32.500 -0.107 0.000 0.714 71 K HN 0.108 nan 8.250 nan 0.000 0.440 72 Y N 1.436 121.676 120.300 -0.100 0.000 2.181 72 Y HA -0.163 4.387 4.550 -0.001 0.000 0.288 72 Y C 2.289 177.998 175.900 -0.317 0.000 1.146 72 Y CA 0.790 58.823 58.100 -0.111 0.000 1.164 72 Y CB -0.686 37.782 38.460 0.013 0.000 0.982 72 Y HN 0.058 nan 8.280 nan 0.000 0.515 73 K N 1.094 121.215 120.400 -0.465 0.000 2.103 73 K HA -0.183 4.137 4.320 0.000 0.000 0.204 73 K C 2.243 178.693 176.600 -0.250 0.000 1.052 73 K CA 1.361 57.186 56.287 -0.770 0.000 0.945 73 K CB -0.088 31.884 32.500 -0.881 0.000 0.722 73 K HN 0.232 nan 8.250 nan 0.000 0.443 74 K N 0.739 121.054 120.400 -0.141 0.000 2.097 74 K HA -0.164 4.156 4.320 0.000 0.000 0.206 74 K C 2.182 178.786 176.600 0.007 0.000 1.049 74 K CA 1.173 57.430 56.287 -0.049 0.000 0.933 74 K CB -0.131 32.348 32.500 -0.036 0.000 0.717 74 K HN 0.166 nan 8.250 nan 0.000 0.442 75 L N 1.014 122.260 121.223 0.038 0.000 2.027 75 L HA -0.098 4.242 4.340 0.000 0.000 0.206 75 L C 2.014 178.957 176.870 0.122 0.000 1.074 75 L CA 1.356 56.251 54.840 0.091 0.000 0.745 75 L CB -0.404 41.735 42.059 0.133 0.000 0.898 75 L HN 0.000 nan 8.230 nan 0.000 0.433 76 V N -0.687 119.308 119.914 0.136 0.000 2.343 76 V HA -0.291 3.830 4.120 0.000 0.000 0.247 76 V C 2.559 178.764 176.094 0.185 0.000 1.051 76 V CA 2.184 64.618 62.300 0.224 0.000 1.036 76 V CB -0.967 31.075 31.823 0.364 0.000 0.654 76 V HN 0.553 nan 8.190 nan 0.000 0.451 77 T N -0.001 114.624 114.554 0.119 0.000 2.720 77 T HA -0.208 4.142 4.350 0.000 0.000 0.268 77 T C 1.995 176.751 174.700 0.094 0.000 1.037 77 T CA 1.832 63.989 62.100 0.095 0.000 1.144 77 T CB -0.324 68.567 68.868 0.038 0.000 0.864 77 T HN 0.586 nan 8.240 nan 0.000 0.444 78 A N 0.878 123.745 122.820 0.079 0.000 1.873 78 A HA 0.011 4.331 4.320 0.000 0.000 0.215 78 A C 2.243 179.876 177.584 0.082 0.000 1.186 78 A CA 1.202 53.280 52.037 0.068 0.000 0.616 78 A CB -0.733 18.298 19.000 0.051 0.000 0.823 78 A HN 0.557 nan 8.150 nan 0.000 0.442 79 I N -0.425 120.213 120.570 0.113 0.000 2.151 79 I HA -0.382 3.788 4.170 0.000 0.000 0.243 79 I C 2.826 179.066 176.117 0.205 0.000 1.080 79 I CA 1.909 63.290 61.300 0.136 0.000 1.339 79 I CB -0.513 37.602 38.000 0.191 0.000 1.039 79 I HN 0.465 nan 8.210 nan 0.000 0.409 80 Q N 0.368 120.324 119.800 0.260 0.000 2.079 80 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 80 Q C 2.494 178.638 176.000 0.240 0.000 0.974 80 Q CA 1.562 57.578 55.803 0.355 0.000 0.840 80 Q CB -0.256 28.615 28.738 0.222 0.000 0.898 80 Q HN 0.589 nan 8.270 nan 0.000 0.430 81 A N 1.340 124.241 122.820 0.135 0.000 1.908 81 A HA -0.217 4.103 4.320 0.000 0.000 0.218 81 A C 1.633 179.243 177.584 0.043 0.000 1.181 81 A CA 1.888 53.973 52.037 0.079 0.000 0.627 81 A CB -0.300 18.733 19.000 0.055 0.000 0.818 81 A HN 0.279 nan 8.150 nan 0.000 0.445 82 N N -0.631 118.080 118.700 0.018 0.000 2.415 82 N HA 0.253 4.993 4.740 0.000 0.000 0.174 82 N C 0.581 176.024 175.510 -0.112 0.000 1.048 82 N CA 0.722 53.752 53.050 -0.034 0.000 0.895 82 N CB -0.287 38.181 38.487 -0.031 0.000 1.036 82 N HN 0.417 nan 8.380 nan 0.000 0.449 83 A N 0.419 123.117 122.820 -0.204 0.000 2.440 83 A HA 0.277 4.597 4.320 0.000 0.000 0.251 83 A C 1.365 178.701 177.584 -0.413 0.000 1.089 83 A CA 0.130 51.917 52.037 -0.417 0.000 0.779 83 A CB 0.119 18.604 19.000 -0.859 0.000 1.022 83 A HN 0.364 nan 8.150 nan 0.000 0.492 84 T N -1.026 113.339 114.554 -0.315 0.000 3.054 84 T HA 0.177 4.527 4.350 0.000 0.000 0.259 84 T C 0.162 174.722 174.700 -0.234 0.000 1.092 84 T CA 1.140 63.113 62.100 -0.211 0.000 1.121 84 T CB -0.120 68.669 68.868 -0.132 0.000 0.912 84 T HN 0.641 nan 8.240 nan 0.000 0.489 85 D N -0.473 119.712 120.400 -0.360 0.000 2.837 85 D HA 0.462 5.102 4.640 0.000 0.000 0.220 85 D C -1.953 174.089 176.300 -0.430 0.000 1.236 85 D CA -0.827 53.017 54.000 -0.259 0.000 0.838 85 D CB 1.395 42.124 40.800 -0.118 0.000 1.647 85 D HN 0.122 nan 8.370 nan 0.000 0.486 86 F N 2.135 122.082 119.950 -0.005 0.000 2.308 86 F HA 0.397 4.925 4.527 0.001 0.000 0.370 86 F C 0.653 176.487 175.800 0.057 0.000 1.100 86 F CA -0.756 57.250 58.000 0.010 0.000 1.108 86 F CB 1.056 40.047 39.000 -0.013 0.000 1.293 86 F HN -0.138 nan 8.300 nan 0.000 0.478 87 K N 2.381 122.899 120.400 0.196 0.000 2.205 87 K HA 0.589 4.909 4.320 0.000 0.000 0.279 87 K C 0.889 177.704 176.600 0.360 0.000 1.027 87 K CA -0.053 56.354 56.287 0.199 0.000 0.932 87 K CB 1.277 33.811 32.500 0.057 0.000 1.032 87 K HN 0.795 nan 8.250 nan 0.000 0.466 88 G N 2.797 111.754 108.800 0.261 0.000 2.583 88 G HA2 -0.398 3.562 3.960 0.000 0.000 0.292 88 G HA3 -0.398 3.562 3.960 0.000 0.000 0.292 88 G C 0.648 175.698 174.900 0.251 0.000 1.203 88 G CA 0.313 45.575 45.100 0.270 0.000 0.987 88 G HN 0.691 nan 8.290 nan 0.000 0.554 89 K N -0.058 120.466 120.400 0.207 0.000 2.360 89 K HA 0.091 4.411 4.320 0.000 0.000 0.201 89 K C 2.073 178.690 176.600 0.028 0.000 1.046 89 K CA 1.342 57.648 56.287 0.033 0.000 0.945 89 K CB -0.152 32.265 32.500 -0.139 0.000 0.750 89 K HN 0.350 nan 8.250 nan 0.000 0.464 90 F N 0.169 120.145 119.950 0.043 0.000 2.811 90 F HA 0.088 4.615 4.527 0.000 0.000 0.301 90 F C 1.972 177.752 175.800 -0.034 0.000 1.151 90 F CA -0.034 57.965 58.000 -0.003 0.000 1.412 90 F CB -0.089 38.910 39.000 -0.003 0.000 1.113 90 F HN -0.020 nan 8.300 nan 0.000 0.579 91 A N 0.291 123.243 122.820 0.220 0.000 2.066 91 A HA -0.148 4.172 4.320 0.000 0.000 0.218 91 A C 1.988 179.551 177.584 -0.035 0.000 1.157 91 A CA 0.980 53.104 52.037 0.145 0.000 0.670 91 A CB -1.332 17.761 19.000 0.154 0.000 0.804 91 A HN 0.526 nan 8.150 nan 0.000 0.453 92 F N -0.271 119.628 119.950 -0.085 0.000 2.250 92 F HA -0.099 4.428 4.527 -0.001 0.000 0.301 92 F C 1.386 177.070 175.800 -0.193 0.000 1.077 92 F CA 1.151 59.070 58.000 -0.136 0.000 1.348 92 F CB -0.718 38.182 39.000 -0.165 0.000 1.040 92 F HN 0.093 nan 8.300 nan 0.000 0.509 93 L N 0.699 121.186 121.223 -1.226 0.000 2.362 93 L HA -0.144 4.196 4.340 0.000 0.000 0.219 93 L C 2.744 178.989 176.870 -1.042 0.000 1.134 93 L CA 1.027 55.243 54.840 -1.041 0.000 0.807 93 L CB -0.723 40.906 42.059 -0.718 0.000 0.927 93 L HN 0.244 nan 8.230 nan 0.000 0.447 94 K N 0.312 119.962 120.400 -1.250 0.000 2.074 94 K HA -0.225 4.095 4.320 0.000 0.000 0.209 94 K C 1.871 178.198 176.600 -0.455 0.000 1.048 94 K CA 2.134 57.752 56.287 -1.115 0.000 0.926 94 K CB -0.016 32.155 32.500 -0.548 0.000 0.713 94 K HN 0.444 nan 8.250 nan 0.000 0.444 95 T N -3.176 111.236 114.554 -0.238 0.000 3.001 95 T HA 0.021 4.372 4.350 0.000 0.000 0.251 95 T C 0.573 175.278 174.700 0.008 0.000 1.040 95 T CA -0.581 61.471 62.100 -0.079 0.000 0.985 95 T CB -0.319 68.534 68.868 -0.025 0.000 1.011 95 T HN 0.159 nan 8.240 nan 0.000 0.509 96 Y N 3.250 123.506 120.300 -0.074 0.000 2.810 96 Y HA 0.269 4.820 4.550 0.002 0.000 0.332 96 Y C -0.015 175.933 175.900 0.081 0.000 1.243 96 Y CA -0.195 57.944 58.100 0.065 0.000 1.537 96 Y CB 0.160 38.684 38.460 0.107 0.000 1.265 96 Y HN 0.110 nan 8.280 nan 0.000 0.572 97 N N 5.691 124.077 118.700 -0.522 0.000 2.407 97 N HA 0.063 4.803 4.740 0.000 0.000 0.277 97 N C -1.749 173.481 175.510 -0.466 0.000 0.995 97 N CA -0.547 52.325 53.050 -0.297 0.000 0.903 97 N CB 0.629 39.002 38.487 -0.190 0.000 1.218 97 N HN 0.670 nan 8.380 nan 0.000 0.487 98 Y N 2.320 122.522 120.300 -0.163 0.000 2.537 98 Y HA 0.074 4.624 4.550 -0.000 0.000 0.339 98 Y C 1.194 177.085 175.900 -0.015 0.000 1.066 98 Y CA 1.019 59.135 58.100 0.028 0.000 1.357 98 Y CB 0.760 39.349 38.460 0.215 0.000 1.175 98 Y HN 0.455 nan 8.280 nan 0.000 0.525 99 T N 6.072 120.411 114.554 -0.358 0.000 3.087 99 T HA 0.290 4.640 4.350 0.000 0.000 0.283 99 T C 0.074 174.637 174.700 -0.230 0.000 0.956 99 T CA -0.287 61.701 62.100 -0.187 0.000 0.894 99 T CB -0.165 68.606 68.868 -0.162 0.000 1.160 99 T HN 0.459 nan 8.240 nan 0.000 0.532 100 L N 1.764 122.705 121.223 -0.469 0.000 2.461 100 L HA 0.455 4.795 4.340 0.000 0.000 0.272 100 L C 1.499 178.243 176.870 -0.211 0.000 1.197 100 L CA -0.467 54.238 54.840 -0.225 0.000 0.836 100 L CB 0.267 42.219 42.059 -0.177 0.000 1.105 100 L HN 0.189 nan 8.230 nan 0.000 0.477 101 G N 0.963 109.406 108.800 -0.594 0.000 2.509 101 G HA2 0.637 4.597 3.960 0.000 0.000 0.269 101 G HA3 0.637 4.597 3.960 0.000 0.000 0.269 101 G C -0.896 173.805 174.900 -0.332 0.000 1.416 101 G CA -0.005 44.719 45.100 -0.626 0.000 1.052 101 G HN 0.806 nan 8.290 nan 0.000 0.542 102 A N -2.276 120.414 122.820 -0.217 0.000 2.454 102 A HA 0.655 4.976 4.320 0.000 0.000 0.302 102 A C 0.408 178.027 177.584 0.059 0.000 1.079 102 A CA 0.356 52.378 52.037 -0.024 0.000 0.731 102 A CB 1.187 20.165 19.000 -0.036 0.000 1.299 102 A HN 0.733 nan 8.150 nan 0.000 0.413 103 D N -0.535 119.928 120.400 0.105 0.000 2.975 103 D HA -0.166 4.475 4.640 0.000 0.000 0.168 103 D C -0.136 176.228 176.300 0.107 0.000 1.704 103 D CA 2.387 56.442 54.000 0.091 0.000 1.953 103 D CB -0.805 40.021 40.800 0.044 0.000 1.364 103 D HN 0.729 nan 8.370 nan 0.000 0.409 104 D N 0.906 121.420 120.400 0.190 0.000 2.362 104 D HA 0.255 4.895 4.640 0.000 0.000 0.242 104 D C 0.967 177.324 176.300 0.094 0.000 1.132 104 D CA -0.223 53.872 54.000 0.157 0.000 0.907 104 D CB 0.498 41.430 40.800 0.220 0.000 1.195 104 D HN 0.193 nan 8.370 nan 0.000 0.429 105 L N 1.082 122.286 121.223 -0.032 0.000 2.529 105 L HA 0.014 4.354 4.340 0.000 0.000 0.287 105 L C 1.408 178.188 176.870 -0.150 0.000 1.241 105 L CA 0.199 54.965 54.840 -0.123 0.000 0.857 105 L CB -0.115 41.888 42.059 -0.092 0.000 1.113 105 L HN 0.464 nan 8.230 nan 0.000 0.504 106 T N -0.846 113.521 114.554 -0.311 0.000 2.874 106 T HA 0.267 4.617 4.350 0.000 0.000 0.281 106 T C -1.893 172.766 174.700 -0.069 0.000 0.994 106 T CA -1.834 60.080 62.100 -0.310 0.000 1.015 106 T CB 1.518 70.136 68.868 -0.416 0.000 1.028 106 T HN 0.332 nan 8.240 nan 0.000 0.523 107 P HA -0.052 nan 4.420 nan 0.000 0.215 107 P C 1.232 178.580 177.300 0.080 0.000 1.153 107 P CA 0.679 63.811 63.100 0.053 0.000 0.853 107 P CB -0.141 31.609 31.700 0.084 0.000 0.788 108 F N 0.712 120.636 119.950 -0.044 0.000 2.126 108 F HA -0.096 4.429 4.527 -0.002 0.000 0.299 108 F C 2.176 177.958 175.800 -0.029 0.000 1.096 108 F CA 2.091 60.080 58.000 -0.019 0.000 1.255 108 F CB -1.142 37.840 39.000 -0.030 0.000 0.997 108 F HN -0.143 nan 8.300 nan 0.000 0.479 109 G N -0.374 108.354 108.800 -0.120 0.000 2.432 109 G HA2 -0.227 3.734 3.960 0.000 0.000 0.219 109 G HA3 -0.227 3.734 3.960 0.000 0.000 0.219 109 G C 1.503 176.295 174.900 -0.181 0.000 1.135 109 G CA 0.842 45.796 45.100 -0.242 0.000 0.767 109 G HN 0.483 nan 8.290 nan 0.000 0.550 110 E N -0.287 119.844 120.200 -0.115 0.000 2.051 110 E HA -0.173 4.177 4.350 0.000 0.000 0.192 110 E C 2.460 179.011 176.600 -0.081 0.000 0.991 110 E CA 1.178 57.534 56.400 -0.072 0.000 0.799 110 E CB -0.110 29.569 29.700 -0.036 0.000 0.748 110 E HN 0.398 nan 8.360 nan 0.000 0.449 111 Q N 1.109 120.844 119.800 -0.109 0.000 2.170 111 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 111 Q C 1.869 177.785 176.000 -0.140 0.000 0.976 111 Q CA 1.475 57.220 55.803 -0.097 0.000 0.858 111 Q CB 0.031 28.735 28.738 -0.055 0.000 0.907 111 Q HN 0.282 nan 8.270 nan 0.000 0.433 112 Q N -0.922 118.711 119.800 -0.278 0.000 2.124 112 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 112 Q C 1.701 177.678 176.000 -0.038 0.000 0.977 112 Q CA 1.085 56.766 55.803 -0.204 0.000 0.850 112 Q CB -0.012 28.578 28.738 -0.247 0.000 0.901 112 Q HN 0.369 nan 8.270 nan 0.000 0.429 113 L N -0.143 121.072 121.223 -0.014 0.000 2.131 113 L HA -0.102 4.238 4.340 0.000 0.000 0.206 113 L C 2.326 179.242 176.870 0.077 0.000 1.087 113 L CA 0.953 55.850 54.840 0.095 0.000 0.767 113 L CB -0.764 41.358 42.059 0.105 0.000 0.917 113 L HN 0.144 nan 8.230 nan 0.000 0.441 114 V N 0.630 120.553 119.914 0.015 0.000 2.287 114 V HA -0.304 3.816 4.120 0.000 0.000 0.248 114 V C 2.330 178.410 176.094 -0.023 0.000 1.053 114 V CA 1.739 64.033 62.300 -0.009 0.000 1.027 114 V CB -0.682 31.135 31.823 -0.011 0.000 0.646 114 V HN 0.481 nan 8.190 nan 0.000 0.447 115 N N -0.060 118.640 118.700 -0.000 0.000 2.104 115 N HA -0.169 4.572 4.740 0.000 0.000 0.190 115 N C 2.135 177.664 175.510 0.030 0.000 1.024 115 N CA 1.821 54.887 53.050 0.026 0.000 0.853 115 N CB -0.665 37.860 38.487 0.063 0.000 1.008 115 N HN 0.445 nan 8.380 nan 0.000 0.424 116 S N -0.120 115.603 115.700 0.039 0.000 2.370 116 S HA -0.077 4.393 4.470 0.000 0.000 0.226 116 S C 1.989 176.521 174.600 -0.114 0.000 1.033 116 S CA 1.596 59.844 58.200 0.080 0.000 1.011 116 S CB -0.676 62.666 63.200 0.236 0.000 0.852 116 S HN 0.500 nan 8.310 nan 0.000 0.457 117 G N 1.209 109.702 108.800 -0.513 0.000 2.402 117 G HA2 -0.099 3.861 3.960 0.000 0.000 0.216 117 G HA3 -0.099 3.861 3.960 0.000 0.000 0.216 117 G C 1.402 176.206 174.900 -0.159 0.000 1.162 117 G CA 0.849 45.375 45.100 -0.957 0.000 0.777 117 G HN 0.568 nan 8.290 nan 0.000 0.539 118 I N 0.491 121.021 120.570 -0.067 0.000 2.179 118 I HA -0.158 4.012 4.170 0.000 0.000 0.242 118 I C 2.668 178.845 176.117 0.100 0.000 1.088 118 I CA 1.559 62.869 61.300 0.017 0.000 1.357 118 I CB -0.094 37.906 38.000 0.000 0.000 1.051 118 I HN 0.122 nan 8.210 nan 0.000 0.409 119 K N 1.222 121.689 120.400 0.112 0.000 2.057 119 K HA -0.228 4.092 4.320 0.000 0.000 0.207 119 K C 2.046 178.778 176.600 0.219 0.000 1.049 119 K CA 1.604 57.984 56.287 0.155 0.000 0.931 119 K CB -0.646 31.967 32.500 0.189 0.000 0.714 119 K HN 0.187 nan 8.250 nan 0.000 0.440 120 F N 0.240 120.287 119.950 0.163 0.000 2.095 120 F HA -0.210 4.317 4.527 0.000 0.000 0.298 120 F C 2.049 178.021 175.800 0.287 0.000 1.104 120 F CA 1.824 59.980 58.000 0.261 0.000 1.232 120 F CB -0.841 38.401 39.000 0.404 0.000 0.987 120 F HN 0.206 nan 8.300 nan 0.000 0.475 121 Y N 1.044 121.391 120.300 0.078 0.000 2.145 121 Y HA -0.264 4.287 4.550 0.001 0.000 0.286 121 Y C 2.580 178.370 175.900 -0.184 0.000 1.145 121 Y CA 2.315 60.321 58.100 -0.158 0.000 1.148 121 Y CB -0.579 37.684 38.460 -0.328 0.000 0.981 121 Y HN 0.209 nan 8.280 nan 0.000 0.507 122 Q N -0.397 119.377 119.800 -0.043 0.000 2.079 122 Q HA -0.221 4.120 4.340 0.000 0.000 0.200 122 Q C 2.400 178.249 176.000 -0.253 0.000 0.974 122 Q CA 1.621 57.364 55.803 -0.099 0.000 0.840 122 Q CB -0.242 28.497 28.738 0.002 0.000 0.898 122 Q HN 0.437 nan 8.270 nan 0.000 0.430 123 R N -0.233 120.085 120.500 -0.303 0.000 2.115 123 R HA -0.122 4.218 4.340 0.000 0.000 0.230 123 R C 0.394 176.196 176.300 -0.829 0.000 1.111 123 R CA 1.108 56.880 56.100 -0.547 0.000 0.976 123 R CB 0.219 30.118 30.300 -0.668 0.000 0.870 123 R HN 0.226 nan 8.270 nan 0.000 0.445 124 Y N 0.088 120.120 120.300 -0.447 0.000 2.751 124 Y HA 0.229 4.779 4.550 -0.000 0.000 0.289 124 Y C 1.215 176.811 175.900 -0.506 0.000 1.110 124 Y CA -0.504 57.323 58.100 -0.454 0.000 1.251 124 Y CB 0.469 38.576 38.460 -0.588 0.000 1.178 124 Y HN -0.006 nan 8.280 nan 0.000 0.540 125 K N 1.134 121.254 120.400 -0.466 0.000 2.063 125 K HA -0.224 4.097 4.320 0.000 0.000 0.208 125 K C 2.179 178.561 176.600 -0.364 0.000 1.048 125 K CA 1.616 57.521 56.287 -0.636 0.000 0.928 125 K CB -0.078 32.165 32.500 -0.429 0.000 0.713 125 K HN 0.380 nan 8.250 nan 0.000 0.442 126 A N 1.028 123.719 122.820 -0.215 0.000 1.972 126 A HA -0.111 4.209 4.320 0.000 0.000 0.219 126 A C 2.091 179.620 177.584 -0.093 0.000 1.169 126 A CA 1.165 53.128 52.037 -0.123 0.000 0.635 126 A CB -0.432 18.516 19.000 -0.086 0.000 0.810 126 A HN 0.426 nan 8.150 nan 0.000 0.446 127 L N -1.230 119.937 121.223 -0.094 0.000 2.102 127 L HA -0.001 4.339 4.340 0.000 0.000 0.202 127 L C 2.861 179.698 176.870 -0.055 0.000 1.076 127 L CA 1.126 55.931 54.840 -0.058 0.000 0.761 127 L CB -0.415 41.623 42.059 -0.036 0.000 0.921 127 L HN 0.402 nan 8.230 nan 0.000 0.444 128 A N -0.157 122.583 122.820 -0.134 0.000 2.067 128 A HA -0.204 4.116 4.320 0.000 0.000 0.219 128 A C 2.149 179.776 177.584 0.072 0.000 1.158 128 A CA 1.084 53.107 52.037 -0.023 0.000 0.661 128 A CB -0.475 18.331 19.000 -0.323 0.000 0.801 128 A HN 0.382 nan 8.150 nan 0.000 0.452 129 R N 0.216 120.697 120.500 -0.032 0.000 2.139 129 R HA -0.126 4.214 4.340 0.000 0.000 0.243 129 R C 1.785 178.133 176.300 0.080 0.000 1.145 129 R CA 1.708 57.852 56.100 0.074 0.000 0.976 129 R CB -0.190 30.124 30.300 0.023 0.000 0.866 129 R HN 0.684 nan 8.270 nan 0.000 0.449 130 S N -1.696 114.040 115.700 0.060 0.000 2.629 130 S HA 0.240 4.710 4.470 0.000 0.000 0.236 130 S C 0.140 174.782 174.600 0.071 0.000 1.010 130 S CA -0.723 57.509 58.200 0.055 0.000 0.981 130 S CB 0.878 64.094 63.200 0.027 0.000 0.919 130 S HN -0.111 nan 8.310 nan 0.000 0.514 131 V N 1.709 121.690 119.914 0.111 0.000 2.680 131 V HA 0.554 4.674 4.120 0.000 0.000 0.309 131 V C -0.687 175.524 176.094 0.194 0.000 1.052 131 V CA -0.761 61.607 62.300 0.114 0.000 0.908 131 V CB 2.045 33.914 31.823 0.077 0.000 1.001 131 V HN 0.251 nan 8.190 nan 0.000 0.431 132 V N 5.869 125.864 119.914 0.135 0.000 2.347 132 V HA 0.380 4.501 4.120 0.000 0.000 0.280 132 V C -2.274 173.859 176.094 0.064 0.000 1.021 132 V CA -1.768 60.623 62.300 0.152 0.000 0.847 132 V CB 1.441 33.338 31.823 0.123 0.000 0.990 132 V HN 0.757 nan 8.190 nan 0.000 0.444 133 P HA 0.138 nan 4.420 nan 0.000 0.269 133 P C -0.806 176.485 177.300 -0.015 0.000 1.215 133 P CA -0.181 62.888 63.100 -0.053 0.000 0.780 133 P CB 0.385 32.002 31.700 -0.138 0.000 0.898 134 F N 3.359 123.193 119.950 -0.194 0.000 2.411 134 F HA 0.465 4.993 4.527 0.003 0.000 0.355 134 F C -0.428 175.357 175.800 -0.026 0.000 1.117 134 F CA -0.319 57.619 58.000 -0.103 0.000 1.139 134 F CB 0.147 39.068 39.000 -0.131 0.000 1.120 134 F HN 0.093 nan 8.300 nan 0.000 0.493 135 I N 7.167 127.359 120.570 -0.631 0.000 2.465 135 I HA 0.479 4.649 4.170 0.000 0.000 0.291 135 I C -0.600 175.274 176.117 -0.404 0.000 1.014 135 I CA -0.859 60.233 61.300 -0.346 0.000 1.093 135 I CB 1.979 39.887 38.000 -0.153 0.000 1.267 135 I HN 0.550 nan 8.210 nan 0.000 0.431 136 R N 4.180 124.587 120.500 -0.156 0.000 2.854 136 R HA 0.911 5.251 4.340 0.000 0.000 0.271 136 R C -1.046 175.299 176.300 0.075 0.000 0.996 136 R CA -0.958 55.115 56.100 -0.045 0.000 0.961 136 R CB 2.490 32.832 30.300 0.069 0.000 1.182 136 R HN 0.701 nan 8.270 nan 0.000 0.479 137 A N 0.853 123.707 122.820 0.057 0.000 2.422 137 A HA 0.460 4.780 4.320 0.000 0.000 0.302 137 A C -0.693 176.909 177.584 0.031 0.000 1.041 137 A CA -0.605 51.479 52.037 0.078 0.000 0.708 137 A CB 1.986 21.003 19.000 0.028 0.000 1.257 137 A HN 0.543 nan 8.150 nan 0.000 0.414 138 S N 0.765 116.481 115.700 0.026 0.000 2.576 138 S HA 0.433 4.904 4.470 0.000 0.000 0.276 138 S C 0.962 175.576 174.600 0.024 0.000 1.339 138 S CA 0.351 58.571 58.200 0.034 0.000 1.039 138 S CB 0.436 63.676 63.200 0.066 0.000 0.902 138 S HN 1.576 nan 8.310 nan 0.000 0.516 139 G N 2.594 111.403 108.800 0.014 0.000 2.916 139 G HA2 0.386 4.346 3.960 0.000 0.000 0.280 139 G HA3 0.386 4.346 3.960 0.000 0.000 0.280 139 G C -0.200 174.723 174.900 0.038 0.000 0.758 139 G CA -0.210 44.886 45.100 -0.006 0.000 1.993 139 G HN 0.652 nan 8.290 nan 0.000 0.564 140 S N 0.827 116.559 115.700 0.053 0.000 2.571 140 S HA 0.281 4.751 4.470 0.000 0.000 0.284 140 S C 0.554 175.169 174.600 0.026 0.000 1.128 140 S CA -0.681 57.567 58.200 0.080 0.000 0.970 140 S CB 1.781 65.106 63.200 0.208 0.000 1.039 140 S HN 0.233 nan 8.310 nan 0.000 0.485 141 D N 3.066 123.474 120.400 0.012 0.000 2.133 141 D HA -0.094 4.546 4.640 0.000 0.000 0.195 141 D C 1.841 178.118 176.300 -0.038 0.000 0.997 141 D CA 1.263 55.253 54.000 -0.016 0.000 0.840 141 D CB 0.089 40.883 40.800 -0.011 0.000 0.947 141 D HN 0.607 nan 8.370 nan 0.000 0.452 142 R N 0.058 120.532 120.500 -0.044 0.000 2.096 142 R HA -0.095 4.245 4.340 0.000 0.000 0.235 142 R C 2.418 178.677 176.300 -0.069 0.000 1.127 142 R CA 0.707 56.741 56.100 -0.109 0.000 0.968 142 R CB -0.173 29.973 30.300 -0.257 0.000 0.861 142 R HN 0.112 nan 8.270 nan 0.000 0.440 143 V N 1.052 120.951 119.914 -0.025 0.000 2.358 143 V HA -0.220 3.900 4.120 0.000 0.000 0.246 143 V C 2.212 178.229 176.094 -0.129 0.000 1.047 143 V CA 1.640 63.918 62.300 -0.036 0.000 1.035 143 V CB -0.355 31.421 31.823 -0.078 0.000 0.658 143 V HN 0.259 nan 8.190 nan 0.000 0.452 144 I N 0.633 121.135 120.570 -0.112 0.000 2.252 144 I HA -0.207 3.963 4.170 0.000 0.000 0.245 144 I C 2.690 178.691 176.117 -0.192 0.000 1.102 144 I CA 1.429 62.637 61.300 -0.153 0.000 1.385 144 I CB -0.588 37.358 38.000 -0.090 0.000 1.064 144 I HN 0.268 nan 8.210 nan 0.000 0.414 145 A N 0.038 122.778 122.820 -0.134 0.000 1.940 145 A HA -0.214 4.106 4.320 0.000 0.000 0.219 145 A C 2.482 179.972 177.584 -0.156 0.000 1.176 145 A CA 2.262 54.229 52.037 -0.118 0.000 0.631 145 A CB -0.743 18.210 19.000 -0.078 0.000 0.814 145 A HN 0.387 nan 8.150 nan 0.000 0.446 146 S N -0.490 115.100 115.700 -0.182 0.000 2.368 146 S HA -0.058 4.412 4.470 0.000 0.000 0.225 146 S C 2.071 176.381 174.600 -0.484 0.000 1.030 146 S CA 1.094 59.173 58.200 -0.203 0.000 0.999 146 S CB -0.640 62.516 63.200 -0.073 0.000 0.844 146 S HN 0.784 nan 8.310 nan 0.000 0.459 147 G N 1.353 109.601 108.800 -0.920 0.000 2.418 147 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 147 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 147 G C 1.240 175.857 174.900 -0.472 0.000 1.158 147 G CA 0.745 44.990 45.100 -1.425 0.000 0.771 147 G HN 0.532 nan 8.290 nan 0.000 0.545 148 E N 0.206 120.241 120.200 -0.275 0.000 2.110 148 E HA -0.090 4.260 4.350 0.000 0.000 0.193 148 E C 2.548 179.126 176.600 -0.037 0.000 0.988 148 E CA 0.770 57.105 56.400 -0.109 0.000 0.804 148 E CB 0.015 29.661 29.700 -0.090 0.000 0.745 148 E HN 0.199 nan 8.360 nan 0.000 0.458 149 K N 0.353 120.725 120.400 -0.046 0.000 2.103 149 K HA -0.107 4.213 4.320 0.000 0.000 0.204 149 K C 1.968 178.617 176.600 0.082 0.000 1.052 149 K CA 0.666 56.958 56.287 0.009 0.000 0.945 149 K CB -0.407 32.089 32.500 -0.007 0.000 0.722 149 K HN 0.133 nan 8.250 nan 0.000 0.443 150 F N 2.043 121.966 119.950 -0.047 0.000 2.134 150 F HA -0.139 4.387 4.527 -0.002 0.000 0.299 150 F C 2.019 177.906 175.800 0.146 0.000 1.097 150 F CA 1.113 59.168 58.000 0.091 0.000 1.264 150 F CB -0.206 38.911 39.000 0.195 0.000 1.001 150 F HN -0.132 nan 8.300 nan 0.000 0.479 151 I N 0.244 121.026 120.570 0.353 0.000 2.226 151 I HA -0.287 3.883 4.170 0.000 0.000 0.245 151 I C 2.503 178.734 176.117 0.189 0.000 1.100 151 I CA 1.778 63.252 61.300 0.290 0.000 1.374 151 I CB -0.649 37.455 38.000 0.174 0.000 1.057 151 I HN 0.258 nan 8.210 nan 0.000 0.413 152 E N 1.177 121.437 120.200 0.100 0.000 2.070 152 E HA -0.232 4.118 4.350 0.000 0.000 0.197 152 E C 2.254 178.869 176.600 0.024 0.000 1.004 152 E CA 1.637 58.067 56.400 0.050 0.000 0.805 152 E CB -0.264 29.448 29.700 0.021 0.000 0.744 152 E HN 0.509 nan 8.360 nan 0.000 0.451 153 G N 0.099 108.901 108.800 0.003 0.000 2.402 153 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 153 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 153 G C 1.353 176.228 174.900 -0.042 0.000 1.162 153 G CA 0.565 45.639 45.100 -0.042 0.000 0.777 153 G HN 0.380 nan 8.290 nan 0.000 0.539 154 F N 1.279 121.132 119.950 -0.161 0.000 2.095 154 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 154 F C 2.873 178.601 175.800 -0.120 0.000 1.104 154 F CA 1.884 59.835 58.000 -0.080 0.000 1.232 154 F CB 0.022 39.053 39.000 0.052 0.000 0.987 154 F HN 0.074 nan 8.300 nan 0.000 0.475 155 Q N 0.239 120.048 119.800 0.014 0.000 2.119 155 Q HA -0.243 4.097 4.340 0.000 0.000 0.201 155 Q C 2.278 178.147 176.000 -0.218 0.000 0.972 155 Q CA 1.646 57.379 55.803 -0.117 0.000 0.847 155 Q CB -0.762 27.992 28.738 0.027 0.000 0.903 155 Q HN 0.630 nan 8.270 nan 0.000 0.433 156 Q N 0.092 119.799 119.800 -0.155 0.000 2.061 156 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 156 Q C 1.923 177.772 176.000 -0.251 0.000 0.984 156 Q CA 1.751 57.460 55.803 -0.157 0.000 0.846 156 Q CB -0.053 28.625 28.738 -0.100 0.000 0.902 156 Q HN 0.350 nan 8.270 nan 0.000 0.421 157 A N 1.126 123.741 122.820 -0.341 0.000 1.877 157 A HA -0.226 4.094 4.320 0.000 0.000 0.216 157 A C 2.036 179.098 177.584 -0.870 0.000 1.186 157 A CA 1.752 53.502 52.037 -0.479 0.000 0.620 157 A CB -0.619 18.155 19.000 -0.377 0.000 0.822 157 A HN 0.415 nan 8.150 nan 0.000 0.443 158 K N -0.484 119.153 120.400 -1.271 0.000 2.026 158 K HA -0.125 4.195 4.320 0.000 0.000 0.208 158 K C 1.865 178.139 176.600 -0.543 0.000 1.048 158 K CA 1.693 57.206 56.287 -1.290 0.000 0.929 158 K CB -0.330 31.554 32.500 -1.027 0.000 0.713 158 K HN 0.391 nan 8.250 nan 0.000 0.439 159 L N 0.270 121.271 121.223 -0.370 0.000 2.549 159 L HA 0.046 4.386 4.340 0.000 0.000 0.229 159 L C 1.653 178.423 176.870 -0.167 0.000 1.158 159 L CA 1.239 55.958 54.840 -0.201 0.000 0.842 159 L CB -0.017 41.955 42.059 -0.145 0.000 0.952 159 L HN 0.191 nan 8.230 nan 0.000 0.452 160 A N -1.547 121.152 122.820 -0.201 0.000 2.275 160 A HA 0.066 4.386 4.320 0.000 0.000 0.212 160 A C 0.473 177.994 177.584 -0.105 0.000 1.201 160 A CA 0.118 52.075 52.037 -0.133 0.000 0.843 160 A CB -0.350 18.574 19.000 -0.127 0.000 0.873 160 A HN 0.441 nan 8.150 nan 0.000 0.492 161 D N 0.257 120.583 120.400 -0.124 0.000 2.373 161 D HA 0.300 4.940 4.640 0.000 0.000 0.227 161 D C -1.736 174.547 176.300 -0.029 0.000 1.091 161 D CA -2.192 51.782 54.000 -0.043 0.000 0.840 161 D CB 1.541 42.361 40.800 0.033 0.000 1.060 161 D HN 0.023 nan 8.370 nan 0.000 0.502 162 P HA 0.029 nan 4.420 nan 0.000 0.230 162 P C 1.115 178.411 177.300 -0.006 0.000 1.158 162 P CA 0.374 63.464 63.100 -0.017 0.000 0.769 162 P CB 0.272 31.963 31.700 -0.015 0.000 0.807 163 G N -0.258 108.545 108.800 0.005 0.000 2.920 163 G HA2 0.222 4.183 3.960 0.000 0.000 0.208 163 G HA3 0.222 4.183 3.960 0.000 0.000 0.208 163 G C 0.610 175.524 174.900 0.023 0.000 1.159 163 G CA 0.143 45.249 45.100 0.010 0.000 0.784 163 G HN 0.443 nan 8.290 nan 0.000 0.535 164 A N 0.975 123.813 122.820 0.029 0.000 2.409 164 A HA 0.609 4.930 4.320 0.000 0.000 0.262 164 A C 0.812 178.409 177.584 0.021 0.000 1.113 164 A CA 0.201 52.264 52.037 0.042 0.000 0.790 164 A CB 0.246 19.260 19.000 0.024 0.000 1.046 164 A HN 0.377 nan 8.150 nan 0.000 0.496 168 R N 1.042 121.569 120.500 0.045 0.000 2.472 168 R HA 0.449 4.789 4.340 0.000 0.000 0.279 168 R C 0.568 176.900 176.300 0.054 0.000 0.953 168 R CA -0.169 55.951 56.100 0.034 0.000 1.088 168 R CB 0.693 30.990 30.300 -0.005 0.000 1.197 168 R HN 0.499 nan 8.270 nan 0.000 0.536 169 A N 1.630 124.490 122.820 0.067 0.000 2.565 169 A HA 0.388 4.708 4.320 0.000 0.000 0.237 169 A C 0.466 178.112 177.584 0.103 0.000 1.053 169 A CA 0.022 52.100 52.037 0.070 0.000 0.755 169 A CB 0.105 19.144 19.000 0.065 0.000 0.980 169 A HN 0.365 nan 8.150 nan 0.000 0.506 170 A N 4.366 127.241 122.820 0.090 0.000 2.388 170 A HA 0.630 4.950 4.320 0.000 0.000 0.257 170 A C -1.719 175.930 177.584 0.108 0.000 1.095 170 A CA -1.253 50.858 52.037 0.123 0.000 0.791 170 A CB -0.212 18.845 19.000 0.095 0.000 1.029 170 A HN 0.770 nan 8.150 nan 0.000 0.489 171 P HA 0.484 nan 4.420 nan 0.000 0.277 171 P C -0.514 176.804 177.300 0.030 0.000 1.240 171 P CA -0.084 63.052 63.100 0.060 0.000 0.798 171 P CB 1.454 33.170 31.700 0.026 0.000 0.979 172 A N 2.510 125.326 122.820 -0.008 0.000 2.311 172 A HA 0.569 4.889 4.320 0.000 0.000 0.334 172 A C 0.237 177.773 177.584 -0.080 0.000 1.139 172 A CA -1.044 50.977 52.037 -0.026 0.000 0.830 172 A CB 0.402 19.391 19.000 -0.018 0.000 1.234 172 A HN 0.519 nan 8.150 nan 0.000 0.483 173 I N 2.092 122.613 120.570 -0.080 0.000 2.406 173 I HA 0.038 4.208 4.170 0.000 0.000 0.293 173 I C 0.941 176.976 176.117 -0.135 0.000 1.101 173 I CA 0.023 61.252 61.300 -0.119 0.000 1.334 173 I CB 0.864 38.810 38.000 -0.091 0.000 1.421 173 I HN 0.690 nan 8.210 nan 0.000 0.513 174 S N 4.484 120.034 115.700 -0.250 0.000 2.436 174 S HA 0.058 4.528 4.470 0.000 0.000 0.228 174 S C 0.559 175.111 174.600 -0.080 0.000 1.014 174 S CA 0.418 58.504 58.200 -0.190 0.000 0.950 174 S CB 0.226 63.199 63.200 -0.378 0.000 0.784 174 S HN 0.459 nan 8.310 nan 0.000 0.504 175 V N 2.051 121.909 119.914 -0.094 0.000 2.569 175 V HA 0.443 4.563 4.120 0.000 0.000 0.301 175 V C -0.833 175.253 176.094 -0.014 0.000 1.044 175 V CA -0.546 61.758 62.300 0.007 0.000 0.874 175 V CB 1.851 33.737 31.823 0.104 0.000 1.002 175 V HN 0.192 nan 8.190 nan 0.000 0.424 176 I N 5.713 126.268 120.570 -0.026 0.000 2.330 176 I HA 0.459 4.630 4.170 0.000 0.000 0.289 176 I C -0.486 175.572 176.117 -0.099 0.000 1.001 176 I CA -0.352 60.919 61.300 -0.050 0.000 1.193 176 I CB 1.489 39.456 38.000 -0.056 0.000 1.345 176 I HN 0.490 nan 8.210 nan 0.000 0.461 177 I N 8.500 129.013 120.570 -0.094 0.000 2.315 177 I HA 0.308 4.479 4.170 0.000 0.000 0.291 177 I C -2.275 173.662 176.117 -0.300 0.000 1.006 177 I CA -2.012 59.164 61.300 -0.207 0.000 1.265 177 I CB 0.836 38.818 38.000 -0.030 0.000 1.387 177 I HN 0.187 nan 8.210 nan 0.000 0.475 178 P HA 0.038 nan 4.420 nan 0.000 0.267 178 P C -0.877 176.314 177.300 -0.182 0.000 1.200 178 P CA 0.009 62.859 63.100 -0.417 0.000 0.772 178 P CB 0.478 31.818 31.700 -0.600 0.000 0.855 179 E N 1.330 121.500 120.200 -0.050 0.000 2.073 179 E HA 0.422 4.772 4.350 0.000 0.000 0.269 179 E C -0.282 176.346 176.600 0.046 0.000 0.917 179 E CA -0.302 56.110 56.400 0.020 0.000 0.757 179 E CB 0.785 30.496 29.700 0.018 0.000 1.111 179 E HN 0.449 nan 8.360 nan 0.000 0.410 180 S N 1.404 117.162 115.700 0.097 0.000 2.672 180 S HA 0.217 4.688 4.470 0.000 0.000 0.271 180 S C 0.415 175.089 174.600 0.123 0.000 1.171 180 S CA -0.832 57.431 58.200 0.105 0.000 0.817 180 S CB 1.429 64.709 63.200 0.135 0.000 1.150 180 S HN 0.402 nan 8.310 nan 0.000 0.478 181 E N 0.004 120.271 120.200 0.113 0.000 2.435 181 E HA 0.080 4.430 4.350 0.000 0.000 0.195 181 E C 1.117 177.800 176.600 0.139 0.000 1.029 181 E CA 1.328 57.802 56.400 0.124 0.000 0.865 181 E CB 0.074 29.833 29.700 0.099 0.000 0.833 181 E HN 0.767 nan 8.360 nan 0.000 0.510 182 T N -2.374 112.264 114.554 0.140 0.000 3.040 182 T HA 0.189 4.539 4.350 0.000 0.000 0.266 182 T C -0.050 174.715 174.700 0.109 0.000 1.005 182 T CA -0.536 61.633 62.100 0.115 0.000 0.906 182 T CB -0.111 68.805 68.868 0.081 0.000 1.082 182 T HN -0.046 nan 8.240 nan 0.000 0.531 183 F N 3.222 123.215 119.950 0.073 0.000 2.410 183 F HA 0.532 5.061 4.527 0.003 0.000 0.349 183 F C -0.359 175.492 175.800 0.085 0.000 1.117 183 F CA -1.490 56.551 58.000 0.067 0.000 1.104 183 F CB 0.836 39.870 39.000 0.056 0.000 1.122 183 F HN -0.094 nan 8.300 nan 0.000 0.483 184 N N 4.587 123.192 118.700 -0.160 0.000 2.402 184 N HA 0.050 4.790 4.740 0.000 0.000 0.259 184 N C -0.990 174.678 175.510 0.264 0.000 1.167 184 N CA 0.005 53.074 53.050 0.032 0.000 0.949 184 N CB -0.011 38.407 38.487 -0.114 0.000 1.212 184 N HN 0.429 nan 8.380 nan 0.000 0.493 185 N N 0.813 119.696 118.700 0.305 0.000 2.483 185 N HA 0.121 4.861 4.740 0.000 0.000 0.267 185 N C 0.581 176.202 175.510 0.185 0.000 0.998 185 N CA -0.449 52.776 53.050 0.291 0.000 0.918 185 N CB 0.863 39.510 38.487 0.265 0.000 1.215 185 N HN 0.376 nan 8.380 nan 0.000 0.500 186 T N 0.801 115.449 114.554 0.158 0.000 3.118 186 T HA 0.059 4.409 4.350 0.000 0.000 0.260 186 T C 1.415 176.206 174.700 0.153 0.000 1.139 186 T CA 0.592 62.777 62.100 0.143 0.000 1.085 186 T CB -0.138 68.830 68.868 0.166 0.000 0.934 186 T HN 0.478 nan 8.240 nan 0.000 0.518 187 L N 0.097 121.402 121.223 0.137 0.000 2.607 187 L HA 0.462 4.802 4.340 0.000 0.000 0.228 187 L C 0.185 177.135 176.870 0.133 0.000 1.123 187 L CA -0.137 54.748 54.840 0.075 0.000 0.890 187 L CB 0.048 42.140 42.059 0.056 0.000 1.103 187 L HN 0.209 nan 8.230 nan 0.000 0.468 188 D N -0.967 119.525 120.400 0.153 0.000 2.609 188 D HA 0.254 4.895 4.640 0.000 0.000 0.239 188 D C -0.952 175.420 176.300 0.120 0.000 1.229 188 D CA -0.498 53.579 54.000 0.128 0.000 0.808 188 D CB 1.367 42.218 40.800 0.085 0.000 1.448 188 D HN 0.126 nan 8.370 nan 0.000 0.433 189 H N -0.531 118.624 119.070 0.141 0.000 2.525 189 H HA 0.761 5.317 4.556 0.001 0.000 0.340 189 H C 0.678 176.134 175.328 0.214 0.000 1.168 189 H CA -0.239 55.928 56.048 0.198 0.000 1.247 189 H CB 2.120 32.033 29.762 0.252 0.000 1.568 189 H HN 0.446 nan 8.280 nan 0.000 0.536 190 G N 0.548 109.513 108.800 0.275 0.000 4.320 190 G HA2 -0.121 3.839 3.960 0.000 0.000 0.150 190 G HA3 -0.121 3.839 3.960 0.000 0.000 0.150 190 G C 0.803 175.849 174.900 0.243 0.000 0.889 190 G CA 0.232 45.456 45.100 0.208 0.000 0.877 190 G HN 0.906 nan 8.290 nan 0.000 0.425 191 V N -1.248 118.837 119.914 0.285 0.000 3.650 191 V HA 0.329 4.449 4.120 0.000 0.000 0.271 191 V C 1.109 177.345 176.094 0.237 0.000 1.281 191 V CA 0.226 62.700 62.300 0.289 0.000 1.120 191 V CB -0.287 31.747 31.823 0.351 0.000 0.856 191 V HN 0.450 nan 8.190 nan 0.000 0.443 192 c N 2.434 121.074 118.600 0.066 0.000 2.218 192 c HA 0.411 4.982 4.570 0.000 0.000 0.353 192 c C 2.025 175.997 174.090 -0.195 0.000 1.070 192 c CA 0.621 56.714 56.329 -0.394 0.000 1.497 192 c CB -1.193 40.972 42.510 -0.576 0.000 1.951 192 c HN 0.676 nan 8.230 nan 0.000 0.493 193 T N 2.911 117.366 114.554 -0.164 0.000 2.635 193 T HA -0.234 4.116 4.350 0.000 0.000 0.267 193 T C 1.946 176.598 174.700 -0.080 0.000 1.040 193 T CA 2.010 64.094 62.100 -0.026 0.000 1.156 193 T CB -0.147 68.758 68.868 0.062 0.000 0.863 193 T HN 0.844 nan 8.240 nan 0.000 0.430 194 K N -0.029 120.269 120.400 -0.170 0.000 2.057 194 K HA -0.119 4.202 4.320 0.000 0.000 0.207 194 K C 2.112 178.649 176.600 -0.106 0.000 1.049 194 K CA 1.286 57.493 56.287 -0.135 0.000 0.931 194 K CB -0.356 32.044 32.500 -0.166 0.000 0.714 194 K HN 0.310 nan 8.250 nan 0.000 0.440 195 F N 2.498 122.308 119.950 -0.233 0.000 2.126 195 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 195 F C 1.908 177.632 175.800 -0.127 0.000 1.096 195 F CA 1.576 59.462 58.000 -0.190 0.000 1.255 195 F CB -0.015 38.866 39.000 -0.198 0.000 0.997 195 F HN 0.095 nan 8.300 nan 0.000 0.479 196 E N 0.344 120.471 120.200 -0.121 0.000 2.265 196 E HA -0.127 4.223 4.350 0.000 0.000 0.196 196 E C 2.172 178.654 176.600 -0.197 0.000 0.996 196 E CA 0.999 57.318 56.400 -0.135 0.000 0.832 196 E CB -0.639 29.099 29.700 0.063 0.000 0.756 196 E HN 0.505 nan 8.360 nan 0.000 0.491 197 A N 0.935 123.646 122.820 -0.182 0.000 2.218 197 A HA 0.037 4.357 4.320 0.000 0.000 0.209 197 A C 1.418 178.881 177.584 -0.201 0.000 1.168 197 A CA -0.005 51.942 52.037 -0.150 0.000 0.804 197 A CB 0.075 19.017 19.000 -0.096 0.000 0.834 197 A HN 0.081 nan 8.150 nan 0.000 0.482 198 S N -0.243 115.261 115.700 -0.326 0.000 2.549 198 S HA 0.171 4.641 4.470 0.000 0.000 0.283 198 S C 0.681 175.111 174.600 -0.282 0.000 1.320 198 S CA -0.129 57.878 58.200 -0.321 0.000 1.058 198 S CB 0.503 63.415 63.200 -0.481 0.000 0.882 198 S HN 0.557 nan 8.310 nan 0.000 0.498 199 Q N 3.191 122.877 119.800 -0.191 0.000 2.194 199 Q HA 0.175 4.515 4.340 0.000 0.000 0.214 199 Q C 1.293 177.215 176.000 -0.129 0.000 0.838 199 Q CA -0.262 55.455 55.803 -0.144 0.000 0.972 199 Q CB 0.231 28.912 28.738 -0.095 0.000 1.131 199 Q HN 0.737 nan 8.270 nan 0.000 0.498 200 L N 0.455 121.590 121.223 -0.146 0.000 2.017 200 L HA -0.041 4.300 4.340 0.000 0.000 0.208 200 L C 1.991 178.813 176.870 -0.081 0.000 1.073 200 L CA 2.334 57.111 54.840 -0.105 0.000 0.745 200 L CB -0.785 41.222 42.059 -0.085 0.000 0.894 200 L HN 0.222 nan 8.230 nan 0.000 0.432 201 G N -1.229 107.518 108.800 -0.088 0.000 2.418 201 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 201 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 201 G C 1.286 176.178 174.900 -0.013 0.000 1.158 201 G CA 0.881 45.967 45.100 -0.023 0.000 0.771 201 G HN 0.421 nan 8.290 nan 0.000 0.545 202 D N 0.686 121.065 120.400 -0.035 0.000 2.097 202 D HA -0.051 4.589 4.640 0.000 0.000 0.195 202 D C 2.530 178.826 176.300 -0.006 0.000 0.989 202 D CA 0.981 54.978 54.000 -0.005 0.000 0.827 202 D CB -0.219 40.571 40.800 -0.016 0.000 0.966 202 D HN 0.480 nan 8.370 nan 0.000 0.456 203 E N 0.219 120.398 120.200 -0.035 0.000 2.077 203 E HA -0.106 4.244 4.350 0.000 0.000 0.193 203 E C 2.312 178.891 176.600 -0.036 0.000 0.989 203 E CA 0.613 56.991 56.400 -0.037 0.000 0.800 203 E CB 0.072 29.738 29.700 -0.057 0.000 0.746 203 E HN 0.069 nan 8.360 nan 0.000 0.452 204 V N 1.511 121.380 119.914 -0.074 0.000 2.295 204 V HA -0.281 3.839 4.120 0.000 0.000 0.246 204 V C 2.348 178.458 176.094 0.026 0.000 1.049 204 V CA 1.904 64.143 62.300 -0.102 0.000 1.024 204 V CB -0.758 30.890 31.823 -0.292 0.000 0.648 204 V HN 0.335 nan 8.190 nan 0.000 0.447 205 A N -0.076 122.775 122.820 0.051 0.000 1.902 205 A HA -0.082 4.238 4.320 0.000 0.000 0.217 205 A C 2.411 180.096 177.584 0.168 0.000 1.181 205 A CA 2.047 54.159 52.037 0.124 0.000 0.623 205 A CB -0.743 18.314 19.000 0.094 0.000 0.818 205 A HN 0.565 nan 8.150 nan 0.000 0.443 206 A N 0.115 122.994 122.820 0.098 0.000 1.898 206 A HA -0.173 4.147 4.320 0.000 0.000 0.216 206 A C 1.932 179.561 177.584 0.075 0.000 1.181 206 A CA 1.820 53.903 52.037 0.077 0.000 0.620 206 A CB -0.632 18.392 19.000 0.040 0.000 0.819 206 A HN 0.511 nan 8.150 nan 0.000 0.442 207 N N -0.980 117.765 118.700 0.074 0.000 2.104 207 N HA -0.141 4.599 4.740 0.000 0.000 0.190 207 N C 1.350 176.942 175.510 0.137 0.000 1.024 207 N CA 1.498 54.593 53.050 0.074 0.000 0.853 207 N CB -0.548 37.971 38.487 0.054 0.000 1.008 207 N HN 0.515 nan 8.380 nan 0.000 0.424 208 F N 1.556 121.554 119.950 0.080 0.000 2.163 208 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 208 F C 2.233 178.200 175.800 0.278 0.000 1.094 208 F CA 1.169 59.272 58.000 0.172 0.000 1.290 208 F CB -0.767 38.335 39.000 0.171 0.000 1.017 208 F HN -0.058 nan 8.300 nan 0.000 0.483 209 T N 0.538 115.216 114.554 0.207 0.000 2.699 209 T HA -0.246 4.104 4.350 0.000 0.000 0.268 209 T C 2.133 176.689 174.700 -0.240 0.000 1.036 209 T CA 1.587 63.672 62.100 -0.026 0.000 1.147 209 T CB -0.829 68.059 68.868 0.034 0.000 0.862 209 T HN 0.356 nan 8.240 nan 0.000 0.446 210 A N 0.397 123.152 122.820 -0.107 0.000 2.066 210 A HA 0.150 4.471 4.320 0.000 0.000 0.218 210 A C 2.208 179.717 177.584 -0.126 0.000 1.157 210 A CA 0.862 52.833 52.037 -0.111 0.000 0.670 210 A CB -0.541 18.431 19.000 -0.046 0.000 0.804 210 A HN 0.488 nan 8.150 nan 0.000 0.453 211 L N -1.761 119.382 121.223 -0.133 0.000 2.127 211 L HA 0.001 4.342 4.340 0.000 0.000 0.203 211 L C 2.429 179.215 176.870 -0.139 0.000 1.080 211 L CA 1.385 56.155 54.840 -0.118 0.000 0.768 211 L CB -0.426 41.582 42.059 -0.085 0.000 0.924 211 L HN 0.659 nan 8.230 nan 0.000 0.444 212 F N -0.521 119.210 119.950 -0.366 0.000 2.530 212 F HA 0.313 4.840 4.527 -0.000 0.000 0.292 212 F C 2.249 177.960 175.800 -0.148 0.000 1.109 212 F CA 0.519 58.343 58.000 -0.292 0.000 1.450 212 F CB -0.555 38.176 39.000 -0.449 0.000 1.114 212 F HN -0.122 nan 8.300 nan 0.000 0.560 213 A N 1.284 123.562 122.820 -0.904 0.000 1.968 213 A HA 0.123 4.443 4.320 0.000 0.000 0.217 213 A C -0.177 177.247 177.584 -0.268 0.000 1.169 213 A CA 0.927 52.529 52.037 -0.726 0.000 0.638 213 A CB -1.950 16.596 19.000 -0.756 0.000 0.812 213 A HN 0.342 nan 8.150 nan 0.000 0.446 214 P HA -0.181 nan 4.420 nan 0.000 0.216 214 P C 0.694 177.969 177.300 -0.042 0.000 1.157 214 P CA 1.560 64.605 63.100 -0.092 0.000 0.880 214 P CB -0.083 31.573 31.700 -0.074 0.000 0.791 215 D N -1.003 119.383 120.400 -0.024 0.000 2.178 215 D HA -0.097 4.543 4.640 0.000 0.000 0.201 215 D C 1.945 178.272 176.300 0.045 0.000 0.980 215 D CA 1.041 55.051 54.000 0.016 0.000 0.842 215 D CB -0.321 40.497 40.800 0.030 0.000 0.948 215 D HN 0.241 nan 8.370 nan 0.000 0.472 216 I N 0.639 121.242 120.570 0.054 0.000 2.406 216 I HA -0.150 4.021 4.170 0.000 0.000 0.249 216 I C 2.656 178.840 176.117 0.111 0.000 1.122 216 I CA 0.371 61.745 61.300 0.123 0.000 1.431 216 I CB -0.193 37.916 38.000 0.182 0.000 1.087 216 I HN -0.110 nan 8.210 nan 0.000 0.424 217 R N 1.963 122.491 120.500 0.046 0.000 2.083 217 R HA -0.216 4.125 4.340 0.000 0.000 0.237 217 R C 2.271 178.587 176.300 0.025 0.000 1.137 217 R CA 2.047 58.170 56.100 0.037 0.000 0.951 217 R CB -0.369 29.925 30.300 -0.010 0.000 0.851 217 R HN 0.350 nan 8.270 nan 0.000 0.434 218 A N 1.545 124.374 122.820 0.015 0.000 1.877 218 A HA -0.193 4.127 4.320 0.000 0.000 0.216 218 A C 2.333 179.928 177.584 0.017 0.000 1.186 218 A CA 1.563 53.603 52.037 0.005 0.000 0.620 218 A CB -0.634 18.369 19.000 0.004 0.000 0.822 218 A HN 0.477 nan 8.150 nan 0.000 0.443 219 R N -0.379 120.154 120.500 0.054 0.000 2.075 219 R HA -0.043 4.297 4.340 0.000 0.000 0.232 219 R C 2.275 178.650 176.300 0.124 0.000 1.126 219 R CA 1.437 57.597 56.100 0.100 0.000 0.963 219 R CB -0.445 29.940 30.300 0.141 0.000 0.858 219 R HN 0.397 nan 8.270 nan 0.000 0.435 220 A N 1.314 124.169 122.820 0.060 0.000 1.902 220 A HA -0.183 4.137 4.320 0.000 0.000 0.217 220 A C 1.903 179.329 177.584 -0.264 0.000 1.181 220 A CA 1.670 53.621 52.037 -0.144 0.000 0.623 220 A CB -0.477 18.567 19.000 0.074 0.000 0.818 220 A HN 0.547 nan 8.150 nan 0.000 0.443 221 E N -0.313 119.818 120.200 -0.116 0.000 2.160 221 E HA -0.212 4.139 4.350 0.000 0.000 0.195 221 E C 1.963 178.473 176.600 -0.149 0.000 0.991 221 E CA 1.238 57.562 56.400 -0.127 0.000 0.810 221 E CB -0.088 29.569 29.700 -0.071 0.000 0.742 221 E HN 0.635 nan 8.360 nan 0.000 0.466 222 K N 0.915 121.244 120.400 -0.119 0.000 2.432 222 K HA -0.120 4.200 4.320 0.000 0.000 0.196 222 K C 0.668 177.125 176.600 -0.239 0.000 1.038 222 K CA 1.159 57.356 56.287 -0.149 0.000 0.986 222 K CB -0.023 32.405 32.500 -0.120 0.000 0.782 222 K HN 0.255 nan 8.250 nan 0.000 0.485 223 H N 0.067 118.941 119.070 -0.327 0.000 2.539 223 H HA 0.261 4.817 4.556 0.001 0.000 0.267 223 H C -0.079 175.030 175.328 -0.364 0.000 0.982 223 H CA 0.467 56.298 56.048 -0.362 0.000 1.146 223 H CB 0.281 29.648 29.762 -0.658 0.000 1.382 223 H HN 0.002 nan 8.280 nan 0.000 0.577 224 L N 2.054 123.123 121.223 -0.256 0.000 2.625 224 L HA 0.279 4.619 4.340 0.000 0.000 0.255 224 L C -2.528 174.210 176.870 -0.221 0.000 1.493 224 L CA -1.813 52.871 54.840 -0.259 0.000 0.796 224 L CB 1.246 43.156 42.059 -0.249 0.000 1.064 224 L HN -0.090 nan 8.230 nan 0.000 0.516 225 P HA 0.022 nan 4.420 nan 0.000 0.262 225 P C 0.982 178.185 177.300 -0.162 0.000 1.182 225 P CA 1.266 64.272 63.100 -0.157 0.000 0.761 225 P CB 1.122 32.737 31.700 -0.141 0.000 0.795 226 G N 1.390 110.117 108.800 -0.122 0.000 2.218 226 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 226 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 226 G C -0.184 174.662 174.900 -0.089 0.000 0.994 226 G CA -0.215 44.822 45.100 -0.104 0.000 0.637 226 G HN 0.544 nan 8.290 nan 0.000 0.505 227 V N 1.566 121.421 119.914 -0.099 0.000 2.547 227 V HA 0.735 4.855 4.120 0.000 0.000 0.299 227 V C 0.254 176.316 176.094 -0.054 0.000 1.040 227 V CA -0.054 62.203 62.300 -0.071 0.000 0.913 227 V CB 1.802 33.576 31.823 -0.082 0.000 0.992 227 V HN 0.244 nan 8.190 nan 0.000 0.449 228 T N 6.160 120.696 114.554 -0.030 0.000 2.792 228 T HA 0.675 5.025 4.350 0.000 0.000 0.280 228 T C -0.484 174.214 174.700 -0.004 0.000 0.990 228 T CA -0.263 61.824 62.100 -0.021 0.000 0.960 228 T CB 0.863 69.721 68.868 -0.017 0.000 0.939 228 T HN 0.338 nan 8.240 nan 0.000 0.439 229 L N 2.651 123.874 121.223 -0.001 0.000 2.322 229 L HA 0.722 5.062 4.340 0.000 0.000 0.269 229 L C 0.904 177.781 176.870 0.012 0.000 1.012 229 L CA -1.054 53.798 54.840 0.021 0.000 0.815 229 L CB 2.096 44.178 42.059 0.037 0.000 1.295 229 L HN 0.691 nan 8.230 nan 0.000 0.438 230 T N -4.379 110.187 114.554 0.020 0.000 2.938 230 T HA 0.263 4.613 4.350 0.000 0.000 0.285 230 T C 0.405 175.100 174.700 -0.007 0.000 1.028 230 T CA -0.726 61.376 62.100 0.004 0.000 1.005 230 T CB 1.572 70.445 68.868 0.008 0.000 1.157 230 T HN 0.443 nan 8.240 nan 0.000 0.550 231 D N 0.062 120.438 120.400 -0.039 0.000 2.144 231 D HA -0.066 4.574 4.640 0.000 0.000 0.199 231 D C 1.840 178.109 176.300 -0.051 0.000 0.984 231 D CA 1.205 55.151 54.000 -0.090 0.000 0.834 231 D CB -0.162 40.566 40.800 -0.120 0.000 0.955 231 D HN 0.696 nan 8.370 nan 0.000 0.465 232 E N 0.655 120.855 120.200 0.001 0.000 2.150 232 E HA -0.114 4.237 4.350 0.000 0.000 0.193 232 E C 1.396 178.047 176.600 0.084 0.000 0.985 232 E CA 0.771 57.201 56.400 0.050 0.000 0.814 232 E CB -0.020 29.717 29.700 0.062 0.000 0.752 232 E HN 0.180 nan 8.360 nan 0.000 0.466 233 D N -0.516 119.929 120.400 0.075 0.000 2.123 233 D HA -0.147 4.494 4.640 0.000 0.000 0.196 233 D C 1.973 178.347 176.300 0.124 0.000 0.992 233 D CA 1.105 55.170 54.000 0.108 0.000 0.833 233 D CB -0.255 40.606 40.800 0.102 0.000 0.954 233 D HN 0.101 nan 8.370 nan 0.000 0.455 234 V N 1.074 121.040 119.914 0.086 0.000 2.287 234 V HA -0.236 3.884 4.120 0.000 0.000 0.248 234 V C 2.743 178.852 176.094 0.025 0.000 1.053 234 V CA 1.211 63.562 62.300 0.087 0.000 1.027 234 V CB -0.578 31.237 31.823 -0.013 0.000 0.646 234 V HN 0.060 nan 8.190 nan 0.000 0.447 235 V N -0.276 119.677 119.914 0.064 0.000 2.407 235 V HA -0.238 3.882 4.120 0.000 0.000 0.248 235 V C 2.519 178.718 176.094 0.175 0.000 1.055 235 V CA 2.286 64.695 62.300 0.181 0.000 1.049 235 V CB -0.673 31.292 31.823 0.238 0.000 0.662 235 V HN 0.550 nan 8.190 nan 0.000 0.455 236 S N 0.016 115.803 115.700 0.145 0.000 2.368 236 S HA -0.043 4.427 4.470 0.000 0.000 0.224 236 S C 1.888 176.399 174.600 -0.148 0.000 1.029 236 S CA 1.283 59.523 58.200 0.068 0.000 0.988 236 S CB -0.296 63.017 63.200 0.189 0.000 0.838 236 S HN 0.478 nan 8.310 nan 0.000 0.462 237 L N 0.848 122.085 121.223 0.024 0.000 2.083 237 L HA -0.084 4.256 4.340 0.000 0.000 0.209 237 L C 2.473 179.374 176.870 0.051 0.000 1.083 237 L CA 1.055 55.970 54.840 0.125 0.000 0.752 237 L CB -0.524 41.840 42.059 0.509 0.000 0.899 237 L HN 0.340 nan 8.230 nan 0.000 0.433 238 M N -0.725 118.756 119.600 -0.199 0.000 2.132 238 M HA -0.175 4.305 4.480 0.000 0.000 0.263 238 M C 1.772 177.924 176.300 -0.246 0.000 1.065 238 M CA 1.412 56.451 55.300 -0.435 0.000 1.122 238 M CB -0.515 31.516 32.600 -0.948 0.000 1.365 238 M HN 0.151 nan 8.290 nan 0.000 0.411 239 D N 0.459 120.799 120.400 -0.099 0.000 2.133 239 D HA -0.164 4.476 4.640 0.000 0.000 0.195 239 D C 1.943 178.121 176.300 -0.203 0.000 0.997 239 D CA 1.260 55.277 54.000 0.029 0.000 0.840 239 D CB -0.183 40.697 40.800 0.134 0.000 0.947 239 D HN 0.237 nan 8.370 nan 0.000 0.452 240 M N 0.391 119.725 119.600 -0.442 0.000 2.202 240 M HA -0.146 4.334 4.480 0.000 0.000 0.262 240 M C 2.536 178.576 176.300 -0.433 0.000 1.063 240 M CA 0.660 55.596 55.300 -0.606 0.000 1.097 240 M CB -1.183 30.648 32.600 -1.282 0.000 1.382 240 M HN 0.262 nan 8.290 nan 0.000 0.413 241 c N 0.684 119.104 118.600 -0.299 0.000 2.413 241 c HA -0.182 4.388 4.570 0.000 0.000 0.276 241 c C 3.163 176.790 174.090 -0.772 0.000 1.236 241 c CA 2.033 58.178 56.329 -0.307 0.000 1.735 241 c CB -1.036 41.410 42.510 -0.107 0.000 2.031 241 c HN 0.704 nan 8.230 nan 0.000 0.474 242 S N 0.239 115.226 115.700 -1.190 0.000 2.357 242 S HA -0.057 4.413 4.470 0.000 0.000 0.221 242 S C 1.659 175.879 174.600 -0.633 0.000 1.031 242 S CA 1.505 58.888 58.200 -1.362 0.000 0.982 242 S CB -1.058 61.476 63.200 -1.111 0.000 0.853 242 S HN 0.564 nan 8.310 nan 0.000 0.458 243 F N 2.608 122.365 119.950 -0.322 0.000 2.134 243 F HA 0.035 4.561 4.527 -0.001 0.000 0.299 243 F C 2.467 178.188 175.800 -0.131 0.000 1.097 243 F CA 1.276 59.186 58.000 -0.150 0.000 1.264 243 F CB -0.814 38.139 39.000 -0.078 0.000 1.001 243 F HN 0.266 nan 8.300 nan 0.000 0.479 244 D N -0.737 119.671 120.400 0.014 0.000 2.123 244 D HA -0.131 4.509 4.640 0.000 0.000 0.200 244 D C 2.077 178.375 176.300 -0.002 0.000 0.976 244 D CA 1.678 55.711 54.000 0.056 0.000 0.831 244 D CB -0.199 40.674 40.800 0.122 0.000 0.974 244 D HN 0.084 nan 8.370 nan 0.000 0.469 245 T N -0.372 114.121 114.554 -0.102 0.000 2.720 245 T HA -0.155 4.195 4.350 0.000 0.000 0.268 245 T C 1.925 176.536 174.700 -0.148 0.000 1.037 245 T CA 1.805 63.846 62.100 -0.099 0.000 1.144 245 T CB -0.369 68.441 68.868 -0.096 0.000 0.864 245 T HN 0.246 nan 8.240 nan 0.000 0.444 246 V N -0.775 119.035 119.914 -0.173 0.000 3.573 246 V HA 0.512 4.633 4.120 0.000 0.000 0.270 246 V C 1.959 177.976 176.094 -0.127 0.000 1.221 246 V CA 0.833 62.995 62.300 -0.228 0.000 1.163 246 V CB -0.890 30.858 31.823 -0.126 0.000 0.847 246 V HN 0.396 nan 8.190 nan 0.000 0.468 247 A N 1.899 124.682 122.820 -0.061 0.000 2.055 247 A HA 0.200 4.521 4.320 0.000 0.000 0.205 247 A C 2.326 179.940 177.584 0.049 0.000 1.235 247 A CA 0.586 52.622 52.037 -0.001 0.000 0.822 247 A CB -0.192 18.878 19.000 0.116 0.000 0.903 247 A HN 0.621 nan 8.150 nan 0.000 0.473 248 R N 0.455 120.974 120.500 0.032 0.000 2.189 248 R HA 0.005 4.345 4.340 0.000 0.000 0.218 248 R C 0.389 176.709 176.300 0.034 0.000 1.074 248 R CA 1.515 57.642 56.100 0.046 0.000 0.991 248 R CB -0.659 29.677 30.300 0.059 0.000 0.883 248 R HN 0.426 nan 8.270 nan 0.000 0.457 249 T N -2.533 112.032 114.554 0.018 0.000 2.896 249 T HA 0.273 4.623 4.350 0.000 0.000 0.297 249 T C 0.647 175.377 174.700 0.049 0.000 1.108 249 T CA -0.448 61.670 62.100 0.031 0.000 1.004 249 T CB 1.950 70.832 68.868 0.023 0.000 1.159 249 T HN 0.087 nan 8.240 nan 0.000 0.499 250 S N -0.157 115.590 115.700 0.078 0.000 2.522 250 S HA -0.013 4.457 4.470 0.000 0.000 0.227 250 S C 0.854 175.576 174.600 0.203 0.000 0.986 250 S CA 0.766 59.038 58.200 0.121 0.000 0.929 250 S CB -0.529 62.730 63.200 0.100 0.000 0.769 250 S HN 0.894 nan 8.310 nan 0.000 0.529 251 D N 0.323 120.827 120.400 0.173 0.000 2.479 251 D HA 0.447 5.087 4.640 0.000 0.000 0.218 251 D C 0.680 177.046 176.300 0.110 0.000 1.177 251 D CA 0.109 54.272 54.000 0.272 0.000 0.830 251 D CB -0.271 40.652 40.800 0.205 0.000 1.014 251 D HN 0.416 nan 8.370 nan 0.000 0.503 252 A N 0.893 123.627 122.820 -0.144 0.000 2.745 252 A HA -0.222 4.099 4.320 0.000 0.000 0.296 252 A C 1.563 179.146 177.584 -0.001 0.000 1.500 252 A CA 1.122 52.975 52.037 -0.307 0.000 0.766 252 A CB -2.510 15.821 19.000 -1.116 0.000 1.030 252 A HN 0.695 nan 8.150 nan 0.000 0.489 253 S N -1.739 113.975 115.700 0.024 0.000 2.558 253 S HA 0.238 4.709 4.470 0.000 0.000 0.217 253 S C 0.581 175.193 174.600 0.020 0.000 0.975 253 S CA 0.834 59.056 58.200 0.036 0.000 0.912 253 S CB 0.136 63.356 63.200 0.033 0.000 0.776 253 S HN 0.973 nan 8.310 nan 0.000 0.526 254 Q N 1.091 120.903 119.800 0.019 0.000 2.309 254 Q HA 0.394 4.734 4.340 0.000 0.000 0.270 254 Q C -1.271 174.743 176.000 0.023 0.000 1.023 254 Q CA -0.827 54.983 55.803 0.011 0.000 0.758 254 Q CB 0.947 29.688 28.738 0.004 0.000 1.247 254 Q HN 0.209 nan 8.270 nan 0.000 0.455 255 L N 2.666 123.905 121.223 0.028 0.000 2.490 255 L HA 0.118 4.458 4.340 0.000 0.000 0.274 255 L C 0.511 177.380 176.870 -0.001 0.000 1.201 255 L CA 0.916 55.789 54.840 0.055 0.000 0.869 255 L CB 1.204 43.300 42.059 0.061 0.000 1.123 255 L HN 0.747 nan 8.230 nan 0.000 0.484 256 S N 6.160 121.859 115.700 -0.002 0.000 2.572 256 S HA 0.161 4.631 4.470 0.000 0.000 0.279 256 S C -1.097 173.405 174.600 -0.163 0.000 1.341 256 S CA -0.957 57.221 58.200 -0.037 0.000 1.043 256 S CB 0.764 63.985 63.200 0.035 0.000 0.887 256 S HN 0.543 nan 8.310 nan 0.000 0.516 257 P HA -0.087 nan 4.420 nan 0.000 0.223 257 P C 0.966 177.707 177.300 -0.931 0.000 1.144 257 P CA 1.192 63.770 63.100 -0.869 0.000 0.783 257 P CB -0.140 30.587 31.700 -1.621 0.000 0.771 258 F N -0.007 119.611 119.950 -0.553 0.000 2.269 258 F HA -0.146 4.380 4.527 -0.000 0.000 0.301 258 F C 2.641 178.470 175.800 0.049 0.000 1.082 258 F CA 0.859 58.764 58.000 -0.159 0.000 1.360 258 F CB -1.410 37.585 39.000 -0.008 0.000 1.041 258 F HN 0.020 nan 8.300 nan 0.000 0.512 259 c N 0.250 118.988 118.600 0.229 0.000 2.429 259 c HA -0.219 4.351 4.570 0.000 0.000 0.277 259 c C 2.714 177.074 174.090 0.451 0.000 1.262 259 c CA 1.255 57.842 56.329 0.431 0.000 1.733 259 c CB -1.500 41.126 42.510 0.193 0.000 2.010 259 c HN 0.558 nan 8.230 nan 0.000 0.483 260 Q N 1.189 121.061 119.800 0.119 0.000 2.437 260 Q HA -0.010 4.330 4.340 0.000 0.000 0.210 260 Q C 1.600 177.530 176.000 -0.117 0.000 0.972 260 Q CA 1.150 56.974 55.803 0.034 0.000 0.903 260 Q CB -0.526 28.170 28.738 -0.072 0.000 0.967 260 Q HN 0.625 nan 8.270 nan 0.000 0.486 261 L N -0.524 120.506 121.223 -0.323 0.000 2.275 261 L HA 0.059 4.399 4.340 0.000 0.000 0.215 261 L C -0.021 176.267 176.870 -0.970 0.000 1.119 261 L CA 0.367 54.676 54.840 -0.884 0.000 0.790 261 L CB -0.137 41.061 42.059 -1.435 0.000 0.919 261 L HN 0.151 nan 8.230 nan 0.000 0.443 262 F N -0.986 118.954 119.950 -0.016 0.000 2.551 262 F HA 0.344 4.871 4.527 -0.000 0.000 0.316 262 F C 0.802 176.601 175.800 -0.001 0.000 1.089 262 F CA -1.382 56.535 58.000 -0.138 0.000 0.915 262 F CB 1.213 39.853 39.000 -0.600 0.000 1.186 262 F HN -0.244 nan 8.300 nan 0.000 0.456 263 T N -2.526 112.124 114.554 0.159 0.000 2.828 263 T HA 0.069 4.419 4.350 0.000 0.000 0.290 263 T C 1.228 176.117 174.700 0.315 0.000 1.019 263 T CA -0.245 61.984 62.100 0.214 0.000 1.031 263 T CB 0.644 69.606 68.868 0.157 0.000 1.001 263 T HN 0.806 nan 8.240 nan 0.000 0.531 264 H N 1.333 120.561 119.070 0.263 0.000 2.390 264 H HA -0.146 4.411 4.556 0.000 0.000 0.298 264 H C 1.823 177.282 175.328 0.219 0.000 1.106 264 H CA 2.350 58.569 56.048 0.286 0.000 1.297 264 H CB 0.004 29.865 29.762 0.166 0.000 1.375 264 H HN 0.756 nan 8.280 nan 0.000 0.509 265 N N -0.148 118.626 118.700 0.124 0.000 2.216 265 N HA -0.110 4.631 4.740 0.000 0.000 0.183 265 N C 1.738 177.247 175.510 -0.002 0.000 1.017 265 N CA 0.672 53.737 53.050 0.026 0.000 0.861 265 N CB 0.124 38.654 38.487 0.071 0.000 0.986 265 N HN 0.499 nan 8.380 nan 0.000 0.428 266 E N -0.009 120.197 120.200 0.010 0.000 2.110 266 E HA -0.173 4.178 4.350 0.000 0.000 0.193 266 E C 1.400 177.896 176.600 -0.173 0.000 0.988 266 E CA 0.904 57.262 56.400 -0.071 0.000 0.804 266 E CB -0.077 29.596 29.700 -0.044 0.000 0.745 266 E HN 0.469 nan 8.360 nan 0.000 0.458 267 W N 1.513 122.853 121.300 0.066 0.000 2.358 267 W HA -0.151 4.509 4.660 0.000 0.000 0.303 267 W C 2.247 178.785 176.519 0.031 0.000 1.208 267 W CA 0.693 58.080 57.345 0.069 0.000 1.274 267 W CB 0.020 29.521 29.460 0.069 0.000 1.138 267 W HN -0.036 nan 8.180 nan 0.000 0.515 268 K N 0.534 120.985 120.400 0.086 0.000 2.103 268 K HA -0.208 4.112 4.320 0.000 0.000 0.207 268 K C 1.769 178.402 176.600 0.056 0.000 1.048 268 K CA 1.628 57.930 56.287 0.026 0.000 0.930 268 K CB -0.334 32.118 32.500 -0.080 0.000 0.716 268 K HN 0.197 nan 8.250 nan 0.000 0.444 269 K N -0.047 120.343 120.400 -0.017 0.000 2.057 269 K HA -0.207 4.114 4.320 0.000 0.000 0.207 269 K C 2.157 178.678 176.600 -0.131 0.000 1.049 269 K CA 1.622 57.842 56.287 -0.112 0.000 0.931 269 K CB -0.307 31.923 32.500 -0.450 0.000 0.714 269 K HN 0.186 nan 8.250 nan 0.000 0.440 270 Y N 2.257 122.426 120.300 -0.219 0.000 2.163 270 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 270 Y C 2.149 178.121 175.900 0.119 0.000 1.136 270 Y CA 1.772 59.852 58.100 -0.034 0.000 1.147 270 Y CB -0.397 38.111 38.460 0.079 0.000 0.987 270 Y HN 0.082 nan 8.280 nan 0.000 0.509 271 N N -0.772 118.106 118.700 0.297 0.000 2.104 271 N HA -0.300 4.440 4.740 0.000 0.000 0.190 271 N C 1.807 177.318 175.510 0.002 0.000 1.024 271 N CA 1.852 54.999 53.050 0.162 0.000 0.853 271 N CB -0.743 37.875 38.487 0.217 0.000 1.008 271 N HN 0.514 nan 8.380 nan 0.000 0.424 272 Y N 0.373 120.598 120.300 -0.125 0.000 2.200 272 Y HA -0.057 4.494 4.550 0.001 0.000 0.290 272 Y C 2.059 177.767 175.900 -0.320 0.000 1.137 272 Y CA 1.123 59.079 58.100 -0.240 0.000 1.163 272 Y CB -0.634 37.652 38.460 -0.291 0.000 0.988 272 Y HN 0.200 nan 8.280 nan 0.000 0.518 273 L N 0.363 121.448 121.223 -0.230 0.000 2.043 273 L HA -0.274 4.067 4.340 0.000 0.000 0.212 273 L C 2.034 178.768 176.870 -0.226 0.000 1.075 273 L CA 1.983 56.733 54.840 -0.151 0.000 0.752 273 L CB -0.773 41.382 42.059 0.160 0.000 0.891 273 L HN 0.209 nan 8.230 nan 0.000 0.432 274 Q N -0.534 119.095 119.800 -0.285 0.000 2.083 274 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 274 Q C 2.402 178.283 176.000 -0.199 0.000 0.969 274 Q CA 1.712 57.360 55.803 -0.259 0.000 0.838 274 Q CB -0.718 27.826 28.738 -0.324 0.000 0.900 274 Q HN 0.581 nan 8.270 nan 0.000 0.436 275 S N 1.254 116.799 115.700 -0.260 0.000 2.370 275 S HA -0.076 4.394 4.470 0.000 0.000 0.226 275 S C 2.100 176.636 174.600 -0.107 0.000 1.033 275 S CA 0.794 58.868 58.200 -0.211 0.000 1.011 275 S CB -0.264 62.734 63.200 -0.336 0.000 0.852 275 S HN 0.248 nan 8.310 nan 0.000 0.457 276 L N 0.878 121.878 121.223 -0.372 0.000 2.017 276 L HA -0.103 4.237 4.340 0.000 0.000 0.208 276 L C 2.794 179.704 176.870 0.066 0.000 1.073 276 L CA 1.334 56.074 54.840 -0.166 0.000 0.745 276 L CB -1.136 40.714 42.059 -0.349 0.000 0.894 276 L HN 0.434 nan 8.230 nan 0.000 0.432 277 G N -0.235 108.570 108.800 0.008 0.000 2.440 277 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 277 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 277 G C 1.661 176.635 174.900 0.124 0.000 1.154 277 G CA 0.557 45.699 45.100 0.071 0.000 0.767 277 G HN 0.165 nan 8.290 nan 0.000 0.552 278 K N -0.230 120.251 120.400 0.135 0.000 2.057 278 K HA -0.039 4.281 4.320 0.000 0.000 0.206 278 K C 2.081 178.757 176.600 0.127 0.000 1.050 278 K CA 0.787 57.208 56.287 0.223 0.000 0.935 278 K CB -0.726 31.908 32.500 0.224 0.000 0.715 278 K HN 0.468 nan 8.250 nan 0.000 0.439 279 Y N 0.348 120.599 120.300 -0.082 0.000 2.163 279 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 279 Y C 1.815 177.353 175.900 -0.603 0.000 1.136 279 Y CA 1.586 59.385 58.100 -0.502 0.000 1.147 279 Y CB -0.257 37.822 38.460 -0.634 0.000 0.987 279 Y HN 0.002 nan 8.280 nan 0.000 0.509 280 Y N -0.978 119.218 120.300 -0.174 0.000 2.517 280 Y HA 0.151 4.701 4.550 0.000 0.000 0.281 280 Y C 2.412 178.151 175.900 -0.268 0.000 1.125 280 Y CA 0.720 58.680 58.100 -0.235 0.000 1.283 280 Y CB -0.496 37.907 38.460 -0.096 0.000 1.042 280 Y HN 0.149 nan 8.280 nan 0.000 0.547 281 G N -1.620 107.093 108.800 -0.145 0.000 2.411 281 G HA2 -0.148 3.812 3.960 0.000 0.000 0.213 281 G HA3 -0.148 3.812 3.960 0.000 0.000 0.213 281 G C 0.861 175.314 174.900 -0.745 0.000 1.166 281 G CA 0.790 45.629 45.100 -0.436 0.000 0.802 281 G HN 0.409 nan 8.290 nan 0.000 0.533 282 Y N -0.379 119.882 120.300 -0.065 0.000 2.441 282 Y HA 0.361 4.911 4.550 0.001 0.000 0.266 282 Y C 1.891 177.617 175.900 -0.290 0.000 1.093 282 Y CA -0.494 57.554 58.100 -0.086 0.000 1.246 282 Y CB 0.305 38.747 38.460 -0.031 0.000 1.262 282 Y HN 0.280 nan 8.280 nan 0.000 0.518 283 G N -0.191 108.322 108.800 -0.478 0.000 2.543 283 G HA2 0.412 4.372 3.960 0.000 0.000 0.267 283 G HA3 0.412 4.372 3.960 0.000 0.000 0.267 283 G C 1.134 175.210 174.900 -1.373 0.000 1.406 283 G CA -0.025 44.383 45.100 -1.153 0.000 1.048 283 G HN 0.187 nan 8.290 nan 0.000 0.548 284 A N -1.066 120.615 122.820 -1.899 0.000 2.131 284 A HA 0.099 4.419 4.320 0.000 0.000 0.220 284 A C 2.358 179.293 177.584 -1.082 0.000 1.158 284 A CA 2.071 53.439 52.037 -1.114 0.000 0.665 284 A CB -0.729 17.901 19.000 -0.616 0.000 0.795 284 A HN 0.981 nan 8.150 nan 0.000 0.460 285 G N -0.721 106.963 108.800 -1.859 0.000 2.534 285 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 285 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 285 G C 0.752 175.381 174.900 -0.451 0.000 1.128 285 G CA 0.152 44.556 45.100 -1.160 0.000 0.784 285 G HN 0.500 nan 8.290 nan 0.000 0.542 286 N N 0.523 118.941 118.700 -0.470 0.000 2.472 286 N HA 0.202 4.943 4.740 0.000 0.000 0.277 286 N C -1.841 173.576 175.510 -0.155 0.000 1.081 286 N CA -1.594 51.337 53.050 -0.198 0.000 0.973 286 N CB 2.245 40.645 38.487 -0.145 0.000 1.105 286 N HN -0.194 nan 8.380 nan 0.000 0.470 287 P HA -0.002 nan 4.420 nan 0.000 0.222 287 P C 0.638 177.931 177.300 -0.011 0.000 1.147 287 P CA 1.070 64.144 63.100 -0.045 0.000 0.790 287 P CB 0.372 32.060 31.700 -0.020 0.000 0.780 288 L N -2.586 118.649 121.223 0.019 0.000 3.014 288 L HA 0.313 4.654 4.340 0.000 0.000 0.263 288 L C 1.953 178.721 176.870 -0.171 0.000 1.207 288 L CA -0.193 54.651 54.840 0.006 0.000 1.017 288 L CB -0.174 41.917 42.059 0.053 0.000 1.360 288 L HN -0.017 nan 8.230 nan 0.000 0.560 289 G N 1.480 110.184 108.800 -0.160 0.000 2.484 289 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 289 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 289 G C -0.824 173.961 174.900 -0.192 0.000 1.219 289 G CA 0.741 45.675 45.100 -0.278 0.000 0.791 289 G HN 0.241 nan 8.290 nan 0.000 0.550 290 P HA -0.015 nan 4.420 nan 0.000 0.219 290 P C 2.018 179.509 177.300 0.317 0.000 1.146 290 P CA 1.670 64.829 63.100 0.097 0.000 0.808 290 P CB -0.117 31.550 31.700 -0.056 0.000 0.779 291 A N -0.199 122.829 122.820 0.347 0.000 2.024 291 A HA -0.240 4.080 4.320 0.000 0.000 0.220 291 A C 2.036 179.754 177.584 0.223 0.000 1.164 291 A CA 1.448 53.668 52.037 0.305 0.000 0.643 291 A CB -1.018 18.136 19.000 0.258 0.000 0.806 291 A HN 0.146 nan 8.150 nan 0.000 0.451 292 Q N -0.821 119.002 119.800 0.039 0.000 2.435 292 Q HA -0.022 4.319 4.340 0.000 0.000 0.207 292 Q C 1.689 177.736 176.000 0.079 0.000 0.956 292 Q CA 1.153 56.982 55.803 0.044 0.000 0.917 292 Q CB -0.542 28.080 28.738 -0.192 0.000 0.997 292 Q HN 0.634 nan 8.270 nan 0.000 0.497 293 G N -0.294 108.565 108.800 0.098 0.000 3.233 293 G HA2 0.131 4.091 3.960 0.000 0.000 0.234 293 G HA3 0.131 4.091 3.960 0.000 0.000 0.234 293 G C 1.262 176.224 174.900 0.103 0.000 1.137 293 G CA -0.293 44.875 45.100 0.114 0.000 0.763 293 G HN 0.202 nan 8.290 nan 0.000 0.549 294 I N 1.021 121.602 120.570 0.019 0.000 2.439 294 I HA -0.027 4.143 4.170 0.000 0.000 0.251 294 I C 2.892 178.899 176.117 -0.182 0.000 1.139 294 I CA 0.948 62.188 61.300 -0.100 0.000 1.438 294 I CB 0.043 37.873 38.000 -0.283 0.000 1.085 294 I HN 0.234 nan 8.210 nan 0.000 0.427 295 G N 0.733 109.411 108.800 -0.204 0.000 2.421 295 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 295 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 295 G C 1.591 176.424 174.900 -0.111 0.000 1.171 295 G CA 0.463 45.430 45.100 -0.223 0.000 0.775 295 G HN 0.343 nan 8.290 nan 0.000 0.543 296 F N 1.972 121.852 119.950 -0.118 0.000 2.186 296 F HA -0.024 4.503 4.527 0.001 0.000 0.299 296 F C 2.823 178.560 175.800 -0.105 0.000 1.090 296 F CA 1.917 59.868 58.000 -0.081 0.000 1.307 296 F CB -0.364 38.606 39.000 -0.049 0.000 1.019 296 F HN 0.093 nan 8.300 nan 0.000 0.489 297 T N 0.803 115.331 114.554 -0.043 0.000 2.684 297 T HA -0.211 4.139 4.350 0.000 0.000 0.267 297 T C 1.712 176.245 174.700 -0.279 0.000 1.036 297 T CA 1.710 63.718 62.100 -0.154 0.000 1.148 297 T CB -0.365 68.480 68.868 -0.039 0.000 0.863 297 T HN 0.278 nan 8.240 nan 0.000 0.436 298 N N 0.953 119.499 118.700 -0.257 0.000 2.244 298 N HA -0.051 4.689 4.740 0.000 0.000 0.183 298 N C 1.890 177.237 175.510 -0.273 0.000 1.016 298 N CA 0.799 53.693 53.050 -0.261 0.000 0.866 298 N CB -0.189 38.137 38.487 -0.269 0.000 0.980 298 N HN 0.579 nan 8.380 nan 0.000 0.430 299 E N 0.438 120.440 120.200 -0.330 0.000 2.051 299 E HA -0.147 4.204 4.350 0.000 0.000 0.192 299 E C 1.853 178.289 176.600 -0.274 0.000 0.991 299 E CA 0.571 56.823 56.400 -0.246 0.000 0.799 299 E CB -0.105 29.446 29.700 -0.249 0.000 0.748 299 E HN 0.118 nan 8.360 nan 0.000 0.449 300 L N 1.229 122.103 121.223 -0.582 0.000 2.083 300 L HA -0.144 4.196 4.340 0.000 0.000 0.209 300 L C 2.053 178.765 176.870 -0.264 0.000 1.083 300 L CA 1.392 55.926 54.840 -0.509 0.000 0.752 300 L CB -0.253 41.425 42.059 -0.636 0.000 0.899 300 L HN 0.102 nan 8.230 nan 0.000 0.433 301 I N -0.522 119.912 120.570 -0.226 0.000 2.208 301 I HA -0.329 3.841 4.170 0.000 0.000 0.245 301 I C 2.558 178.613 176.117 -0.103 0.000 1.097 301 I CA 1.268 62.479 61.300 -0.147 0.000 1.363 301 I CB -0.549 37.347 38.000 -0.172 0.000 1.051 301 I HN 0.375 nan 8.210 nan 0.000 0.413 302 A N 0.699 123.460 122.820 -0.098 0.000 1.902 302 A HA -0.207 4.113 4.320 0.000 0.000 0.217 302 A C 2.379 179.934 177.584 -0.048 0.000 1.181 302 A CA 1.521 53.540 52.037 -0.030 0.000 0.623 302 A CB -0.538 18.501 19.000 0.064 0.000 0.818 302 A HN 0.305 nan 8.150 nan 0.000 0.443 303 R N -0.486 119.929 120.500 -0.141 0.000 2.073 303 R HA -0.020 4.320 4.340 0.000 0.000 0.234 303 R C 2.059 178.310 176.300 -0.082 0.000 1.134 303 R CA 1.494 57.450 56.100 -0.240 0.000 0.952 303 R CB -0.542 29.404 30.300 -0.590 0.000 0.850 303 R HN 0.514 nan 8.270 nan 0.000 0.433 304 L N 0.198 121.387 121.223 -0.057 0.000 2.131 304 L HA -0.127 4.213 4.340 0.000 0.000 0.210 304 L C 2.205 179.090 176.870 0.026 0.000 1.092 304 L CA 1.599 56.451 54.840 0.020 0.000 0.759 304 L CB -0.625 41.472 42.059 0.063 0.000 0.903 304 L HN 0.374 nan 8.230 nan 0.000 0.435 305 T N -4.174 110.383 114.554 0.005 0.000 3.069 305 T HA 0.161 4.511 4.350 0.000 0.000 0.252 305 T C 0.825 175.528 174.700 0.004 0.000 1.053 305 T CA -0.515 61.590 62.100 0.009 0.000 0.964 305 T CB 0.035 68.902 68.868 -0.002 0.000 1.005 305 T HN 0.242 nan 8.240 nan 0.000 0.532 306 R N 0.605 121.106 120.500 0.002 0.000 3.333 306 R HA -0.116 4.224 4.340 0.000 0.000 0.256 306 R C -0.885 175.416 176.300 0.002 0.000 1.010 306 R CA 0.497 56.600 56.100 0.004 0.000 0.680 306 R CB -2.536 27.771 30.300 0.011 0.000 1.102 306 R HN 0.485 nan 8.270 nan 0.000 0.440 307 S N -0.601 115.099 115.700 0.001 0.000 2.569 307 S HA 0.530 5.000 4.470 0.000 0.000 0.280 307 S C -2.513 172.090 174.600 0.006 0.000 1.111 307 S CA -1.363 56.836 58.200 -0.002 0.000 0.887 307 S CB 2.706 65.898 63.200 -0.014 0.000 1.095 307 S HN -0.095 nan 8.310 nan 0.000 0.476 308 P HA 0.125 nan 4.420 nan 0.000 0.269 308 P C -0.812 176.459 177.300 -0.048 0.000 1.209 308 P CA -0.338 62.758 63.100 -0.007 0.000 0.776 308 P CB 0.353 32.039 31.700 -0.023 0.000 0.876 309 V N 4.167 124.026 119.914 -0.093 0.000 2.673 309 V HA -0.026 4.094 4.120 0.000 0.000 0.303 309 V C 0.637 176.638 176.094 -0.155 0.000 1.046 309 V CA 0.615 62.810 62.300 -0.175 0.000 1.126 309 V CB -0.148 31.470 31.823 -0.341 0.000 0.934 309 V HN 0.459 nan 8.190 nan 0.000 0.487 310 Q N 4.064 123.773 119.800 -0.152 0.000 2.413 310 Q HA 0.535 4.875 4.340 0.000 0.000 0.258 310 Q C -0.959 174.938 176.000 -0.171 0.000 1.037 310 Q CA -0.282 55.443 55.803 -0.130 0.000 0.764 310 Q CB 2.133 30.810 28.738 -0.102 0.000 1.217 310 Q HN 0.945 nan 8.270 nan 0.000 0.490 311 D N 0.619 120.911 120.400 -0.180 0.000 2.769 311 D HA 0.163 4.804 4.640 0.000 0.000 0.219 311 D C -0.689 175.472 176.300 -0.230 0.000 1.245 311 D CA -0.418 53.416 54.000 -0.275 0.000 0.801 311 D CB 0.956 41.556 40.800 -0.334 0.000 1.598 311 D HN 0.560 nan 8.370 nan 0.000 0.485 312 H N 1.596 120.491 119.070 -0.292 0.000 2.767 312 H HA 0.284 4.840 4.556 0.001 0.000 0.235 312 H C -0.186 174.861 175.328 -0.469 0.000 1.256 312 H CA -0.058 55.828 56.048 -0.270 0.000 0.957 312 H CB -0.169 29.499 29.762 -0.157 0.000 2.117 312 H HN 0.381 nan 8.280 nan 0.000 0.602 313 T N -0.913 113.109 114.554 -0.887 0.000 3.422 313 T HA 0.067 4.417 4.350 0.000 0.000 0.192 313 T C 1.549 175.626 174.700 -1.039 0.000 0.857 313 T CA 0.932 62.025 62.100 -1.680 0.000 1.400 313 T CB -0.323 67.343 68.868 -2.004 0.000 1.864 313 T HN 0.212 nan 8.240 nan 0.000 0.415 314 S N 1.620 116.869 115.700 -0.752 0.000 2.650 314 S HA 0.278 4.749 4.470 0.000 0.000 0.240 314 S C 0.801 175.302 174.600 -0.165 0.000 1.007 314 S CA -0.096 57.944 58.200 -0.266 0.000 0.984 314 S CB -0.870 62.281 63.200 -0.083 0.000 0.910 314 S HN 0.963 nan 8.310 nan 0.000 0.509 315 T N 1.173 115.580 114.554 -0.245 0.000 2.856 315 T HA 0.235 4.585 4.350 0.000 0.000 0.306 315 T C -0.109 174.496 174.700 -0.158 0.000 1.062 315 T CA -0.578 61.405 62.100 -0.195 0.000 1.083 315 T CB 0.357 69.061 68.868 -0.274 0.000 0.984 315 T HN 0.274 nan 8.240 nan 0.000 0.542 316 N N 0.745 119.367 118.700 -0.131 0.000 2.437 316 N HA 0.122 4.862 4.740 0.000 0.000 0.259 316 N C 1.303 176.729 175.510 -0.140 0.000 0.983 316 N CA -0.161 52.802 53.050 -0.146 0.000 0.937 316 N CB 1.607 40.025 38.487 -0.114 0.000 1.122 316 N HN 0.791 nan 8.380 nan 0.000 0.499 317 S N 2.155 117.774 115.700 -0.135 0.000 2.423 317 S HA -0.117 4.353 4.470 0.000 0.000 0.231 317 S C 1.550 176.097 174.600 -0.089 0.000 1.014 317 S CA 1.193 59.321 58.200 -0.121 0.000 0.965 317 S CB -0.253 62.887 63.200 -0.100 0.000 0.785 317 S HN 0.565 nan 8.310 nan 0.000 0.495 318 T N 3.181 117.694 114.554 -0.067 0.000 2.701 318 T HA 0.151 4.501 4.350 0.000 0.000 0.263 318 T C 1.712 176.413 174.700 0.002 0.000 1.040 318 T CA 1.377 63.461 62.100 -0.026 0.000 1.147 318 T CB -0.500 68.361 68.868 -0.011 0.000 0.865 318 T HN 0.316 nan 8.240 nan 0.000 0.426 319 L N 1.731 122.964 121.223 0.017 0.000 2.191 319 L HA -0.038 4.302 4.340 0.000 0.000 0.212 319 L C 2.642 179.535 176.870 0.038 0.000 1.103 319 L CA 0.906 55.792 54.840 0.076 0.000 0.769 319 L CB -0.826 41.315 42.059 0.136 0.000 0.908 319 L HN 0.270 nan 8.230 nan 0.000 0.438 320 V N -4.031 115.812 119.914 -0.118 0.000 3.461 320 V HA -0.003 4.117 4.120 0.000 0.000 0.267 320 V C 1.859 177.906 176.094 -0.078 0.000 1.186 320 V CA 1.165 63.284 62.300 -0.302 0.000 1.154 320 V CB -0.224 31.230 31.823 -0.616 0.000 0.802 320 V HN 0.462 nan 8.190 nan 0.000 0.474 321 S N 0.146 115.834 115.700 -0.020 0.000 2.568 321 S HA 0.271 4.741 4.470 0.000 0.000 0.232 321 S C 0.371 174.995 174.600 0.041 0.000 0.975 321 S CA 0.029 58.233 58.200 0.008 0.000 0.949 321 S CB -0.708 62.479 63.200 -0.021 0.000 0.829 321 S HN 0.750 nan 8.310 nan 0.000 0.479 322 N N 1.507 120.250 118.700 0.072 0.000 2.342 322 N HA 0.506 5.246 4.740 0.000 0.000 0.293 322 N C -2.322 173.231 175.510 0.071 0.000 1.026 322 N CA -2.071 51.019 53.050 0.067 0.000 0.857 322 N CB 1.833 40.365 38.487 0.075 0.000 1.256 322 N HN -0.233 nan 8.380 nan 0.000 0.484 323 P HA -0.071 nan 4.420 nan 0.000 0.222 323 P C 0.739 178.018 177.300 -0.035 0.000 1.147 323 P CA 0.894 63.978 63.100 -0.025 0.000 0.790 323 P CB 0.079 31.763 31.700 -0.026 0.000 0.780 324 A N 0.015 122.865 122.820 0.050 0.000 1.933 324 A HA -0.142 4.178 4.320 0.000 0.000 0.218 324 A C 2.113 179.839 177.584 0.235 0.000 1.175 324 A CA 2.511 54.622 52.037 0.124 0.000 0.628 324 A CB -1.642 17.431 19.000 0.121 0.000 0.814 324 A HN 0.370 nan 8.150 nan 0.000 0.444 325 T N -6.460 108.223 114.554 0.215 0.000 3.001 325 T HA 0.395 4.746 4.350 0.000 0.000 0.251 325 T C 0.097 175.014 174.700 0.361 0.000 1.040 325 T CA 0.165 62.480 62.100 0.359 0.000 0.985 325 T CB -0.026 69.011 68.868 0.281 0.000 1.011 325 T HN 0.248 nan 8.240 nan 0.000 0.509 326 F N 2.871 122.774 119.950 -0.078 0.000 3.020 326 F HA 0.370 4.897 4.527 -0.000 0.000 0.389 326 F C -2.868 172.787 175.800 -0.243 0.000 1.265 326 F CA -2.057 55.848 58.000 -0.158 0.000 1.195 326 F CB 1.479 40.443 39.000 -0.060 0.000 2.250 326 F HN -0.110 nan 8.300 nan 0.000 0.627 327 P HA 0.172 nan 4.420 nan 0.000 0.275 327 P C 0.326 177.437 177.300 -0.316 0.000 1.227 327 P CA -0.022 62.838 63.100 -0.400 0.000 0.781 327 P CB 1.662 33.066 31.700 -0.494 0.000 0.906 328 L N 2.111 123.250 121.223 -0.141 0.000 2.640 328 L HA 0.166 4.507 4.340 0.000 0.000 0.230 328 L C 1.303 178.173 176.870 0.001 0.000 1.123 328 L CA 0.476 55.272 54.840 -0.073 0.000 0.900 328 L CB -0.645 41.405 42.059 -0.014 0.000 1.146 328 L HN 0.495 nan 8.230 nan 0.000 0.484 329 N N -1.461 117.231 118.700 -0.015 0.000 2.194 329 N HA 0.128 4.869 4.740 0.000 0.000 0.231 329 N C 1.242 176.717 175.510 -0.059 0.000 1.247 329 N CA 0.325 53.365 53.050 -0.017 0.000 0.884 329 N CB 0.507 38.974 38.487 -0.033 0.000 1.146 329 N HN 0.008 nan 8.380 nan 0.000 0.516 330 A N 0.990 123.724 122.820 -0.144 0.000 2.235 330 A HA 0.021 4.341 4.320 0.000 0.000 0.208 330 A C 1.925 179.286 177.584 -0.372 0.000 1.172 330 A CA 1.102 52.918 52.037 -0.369 0.000 0.786 330 A CB -1.049 17.552 19.000 -0.664 0.000 0.804 330 A HN 0.633 nan 8.150 nan 0.000 0.479 331 T N -3.561 110.851 114.554 -0.237 0.000 10.334 331 T HA -0.350 4.000 4.350 0.000 0.000 0.417 331 T C 0.323 174.929 174.700 -0.158 0.000 1.453 331 T CA 2.212 64.232 62.100 -0.133 0.000 2.443 331 T CB -1.641 67.191 68.868 -0.060 0.000 2.935 331 T HN 0.550 nan 8.240 nan 0.000 1.124 332 M N 0.889 120.321 119.600 -0.280 0.000 2.259 332 M HA 0.650 5.130 4.480 0.000 0.000 0.304 332 M C -1.593 174.511 176.300 -0.326 0.000 1.019 332 M CA -0.836 54.374 55.300 -0.150 0.000 0.922 332 M CB 2.317 34.940 32.600 0.040 0.000 1.600 332 M HN 0.234 nan 8.290 nan 0.000 0.433 333 Y N 1.688 121.997 120.300 0.016 0.000 2.409 333 Y HA 0.716 5.266 4.550 -0.000 0.000 0.343 333 Y C -0.405 175.411 175.900 -0.140 0.000 0.973 333 Y CA -0.937 57.163 58.100 -0.001 0.000 1.064 333 Y CB 1.907 40.375 38.460 0.012 0.000 1.207 333 Y HN 0.304 nan 8.280 nan 0.000 0.452 334 V N 3.429 123.285 119.914 -0.097 0.000 2.525 334 V HA 0.390 4.511 4.120 0.000 0.000 0.299 334 V C -1.146 174.680 176.094 -0.447 0.000 1.034 334 V CA -0.874 61.166 62.300 -0.433 0.000 0.863 334 V CB 1.814 33.226 31.823 -0.685 0.000 0.999 334 V HN 0.686 nan 8.190 nan 0.000 0.423 335 D N 3.515 123.597 120.400 -0.531 0.000 2.505 335 D HA 0.550 5.190 4.640 0.000 0.000 0.249 335 D C -1.077 174.794 176.300 -0.714 0.000 1.082 335 D CA -0.133 53.635 54.000 -0.387 0.000 0.839 335 D CB 2.277 43.032 40.800 -0.075 0.000 1.317 335 D HN 0.288 nan 8.370 nan 0.000 0.497 336 F N 1.112 120.950 119.950 -0.186 0.000 2.388 336 F HA 0.355 4.885 4.527 0.005 0.000 0.358 336 F C 1.085 176.763 175.800 -0.204 0.000 1.122 336 F CA -0.340 57.537 58.000 -0.205 0.000 1.056 336 F CB 1.696 40.580 39.000 -0.193 0.000 1.155 336 F HN 0.114 nan 8.300 nan 0.000 0.461 337 S N 2.309 117.927 115.700 -0.137 0.000 3.379 337 S HA 0.578 5.049 4.470 0.000 0.000 0.273 337 S C -0.996 173.402 174.600 -0.337 0.000 1.027 337 S CA -0.441 57.640 58.200 -0.198 0.000 1.098 337 S CB 0.952 64.029 63.200 -0.205 0.000 1.317 337 S HN 0.610 nan 8.310 nan 0.000 0.715 338 H N 0.489 119.529 119.070 -0.050 0.000 2.865 338 H HA 0.266 4.822 4.556 -0.000 0.000 0.372 338 H C 0.001 175.267 175.328 -0.104 0.000 1.173 338 H CA -0.065 55.960 56.048 -0.038 0.000 1.147 338 H CB 1.550 31.313 29.762 0.002 0.000 1.805 338 H HN 0.752 nan 8.280 nan 0.000 0.553 339 D N 0.452 120.874 120.400 0.037 0.000 2.123 339 D HA -0.195 4.445 4.640 0.000 0.000 0.196 339 D C 0.928 177.158 176.300 -0.117 0.000 0.992 339 D CA 1.284 55.256 54.000 -0.046 0.000 0.833 339 D CB -0.071 40.702 40.800 -0.045 0.000 0.954 339 D HN 0.301 nan 8.370 nan 0.000 0.455 340 N N 0.247 118.820 118.700 -0.211 0.000 2.135 340 N HA -0.045 4.695 4.740 0.000 0.000 0.186 340 N C 1.927 177.248 175.510 -0.314 0.000 1.027 340 N CA 1.118 53.823 53.050 -0.575 0.000 0.849 340 N CB -0.467 37.269 38.487 -1.252 0.000 1.002 340 N HN 0.141 nan 8.380 nan 0.000 0.425 341 S N 1.078 116.714 115.700 -0.107 0.000 2.382 341 S HA -0.005 4.465 4.470 0.000 0.000 0.228 341 S C 1.991 176.493 174.600 -0.163 0.000 1.027 341 S CA 0.874 59.059 58.200 -0.025 0.000 0.991 341 S CB -0.111 63.129 63.200 0.068 0.000 0.823 341 S HN 0.296 nan 8.310 nan 0.000 0.469 342 M N 0.335 119.776 119.600 -0.265 0.000 2.159 342 M HA -0.079 4.401 4.480 0.000 0.000 0.263 342 M C 2.067 177.945 176.300 -0.702 0.000 1.063 342 M CA 1.061 56.004 55.300 -0.595 0.000 1.110 342 M CB -0.479 31.802 32.600 -0.532 0.000 1.374 342 M HN 0.148 nan 8.290 nan 0.000 0.411 343 V N -0.447 119.347 119.914 -0.201 0.000 2.295 343 V HA -0.243 3.877 4.120 0.000 0.000 0.246 343 V C 2.318 178.557 176.094 0.242 0.000 1.049 343 V CA 2.076 64.468 62.300 0.153 0.000 1.024 343 V CB -0.677 31.297 31.823 0.251 0.000 0.648 343 V HN 0.430 nan 8.190 nan 0.000 0.447 344 S N -0.036 115.733 115.700 0.115 0.000 2.370 344 S HA -0.180 4.291 4.470 0.000 0.000 0.226 344 S C 1.873 176.566 174.600 0.154 0.000 1.033 344 S CA 1.834 60.112 58.200 0.130 0.000 1.011 344 S CB -0.384 62.849 63.200 0.055 0.000 0.852 344 S HN 0.506 nan 8.310 nan 0.000 0.457 345 I N 0.458 121.037 120.570 0.015 0.000 2.252 345 I HA -0.160 4.010 4.170 0.000 0.000 0.245 345 I C 1.847 178.098 176.117 0.225 0.000 1.102 345 I CA 1.141 62.475 61.300 0.057 0.000 1.385 345 I CB -0.343 37.569 38.000 -0.147 0.000 1.064 345 I HN 0.203 nan 8.210 nan 0.000 0.414 346 F N 0.264 120.367 119.950 0.254 0.000 2.171 346 F HA -0.161 4.366 4.527 0.000 0.000 0.300 346 F C 2.190 178.053 175.800 0.106 0.000 1.090 346 F CA 1.136 59.271 58.000 0.226 0.000 1.293 346 F CB -1.312 37.867 39.000 0.299 0.000 1.013 346 F HN -0.027 nan 8.300 nan 0.000 0.486 347 F N 0.086 120.243 119.950 0.345 0.000 2.206 347 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 347 F C 2.478 178.321 175.800 0.072 0.000 1.090 347 F CA 1.068 59.161 58.000 0.155 0.000 1.323 347 F CB -0.984 38.024 39.000 0.013 0.000 1.028 347 F HN -0.063 nan 8.300 nan 0.000 0.492 348 A N -0.203 122.796 122.820 0.298 0.000 1.969 348 A HA -0.099 4.221 4.320 0.000 0.000 0.218 348 A C 2.051 179.782 177.584 0.244 0.000 1.169 348 A CA 1.140 53.362 52.037 0.308 0.000 0.635 348 A CB -0.994 18.216 19.000 0.349 0.000 0.810 348 A HN 0.399 nan 8.150 nan 0.000 0.445 349 L N -1.031 120.322 121.223 0.218 0.000 2.610 349 L HA 0.115 4.455 4.340 0.000 0.000 0.232 349 L C 1.736 178.700 176.870 0.157 0.000 1.149 349 L CA 0.554 55.502 54.840 0.181 0.000 0.872 349 L CB -0.242 41.971 42.059 0.256 0.000 0.992 349 L HN 0.591 nan 8.230 nan 0.000 0.447 350 G N -0.100 108.761 108.800 0.102 0.000 2.155 350 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 350 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 350 G C 0.819 175.702 174.900 -0.029 0.000 0.983 350 G CA 0.438 45.557 45.100 0.032 0.000 0.676 350 G HN 0.361 nan 8.290 nan 0.000 0.528 351 L N -1.627 119.545 121.223 -0.085 0.000 2.376 351 L HA 0.125 4.465 4.340 0.000 0.000 0.219 351 L C 1.577 178.014 176.870 -0.720 0.000 1.133 351 L CA 0.814 55.472 54.840 -0.303 0.000 0.816 351 L CB -0.059 41.745 42.059 -0.426 0.000 0.933 351 L HN 0.326 nan 8.230 nan 0.000 0.449 352 Y N -1.732 118.370 120.300 -0.331 0.000 2.713 352 Y HA 0.183 4.733 4.550 0.000 0.000 0.269 352 Y C 1.210 176.925 175.900 -0.309 0.000 1.106 352 Y CA -0.599 57.271 58.100 -0.383 0.000 1.174 352 Y CB -0.385 37.620 38.460 -0.759 0.000 1.186 352 Y HN 0.005 nan 8.280 nan 0.000 0.555 353 N N -0.024 118.416 118.700 -0.434 0.000 2.571 353 N HA -0.033 4.707 4.740 0.000 0.000 0.189 353 N C 1.900 177.149 175.510 -0.436 0.000 1.154 353 N CA 0.870 53.631 53.050 -0.482 0.000 0.907 353 N CB 0.069 38.185 38.487 -0.617 0.000 0.977 353 N HN 0.493 nan 8.380 nan 0.000 0.449 354 G N -1.600 107.027 108.800 -0.288 0.000 3.088 354 G HA2 -0.001 3.959 3.960 0.000 0.000 0.217 354 G HA3 -0.001 3.959 3.960 0.000 0.000 0.217 354 G C 0.125 175.046 174.900 0.035 0.000 1.159 354 G CA -0.105 44.987 45.100 -0.014 0.000 0.760 354 G HN 0.122 nan 8.290 nan 0.000 0.550 355 T N 2.000 116.582 114.554 0.047 0.000 2.728 355 T HA 0.347 4.697 4.350 0.000 0.000 0.296 355 T C -0.244 174.465 174.700 0.015 0.000 0.940 355 T CA -0.316 61.820 62.100 0.059 0.000 1.013 355 T CB 1.859 70.796 68.868 0.116 0.000 0.912 355 T HN -0.003 nan 8.240 nan 0.000 0.484 356 E N 3.427 123.615 120.200 -0.020 0.000 2.374 356 E HA 0.260 4.610 4.350 0.000 0.000 0.260 356 E C -2.204 174.333 176.600 -0.105 0.000 1.101 356 E CA -2.502 53.881 56.400 -0.028 0.000 0.907 356 E CB 0.410 30.103 29.700 -0.013 0.000 1.014 356 E HN 0.295 nan 8.360 nan 0.000 0.427 357 P HA -0.060 nan 4.420 nan 0.000 0.262 357 P C -0.503 176.697 177.300 -0.167 0.000 1.182 357 P CA 0.076 63.125 63.100 -0.085 0.000 0.761 357 P CB 0.305 32.065 31.700 0.100 0.000 0.795 358 L N 2.731 123.687 121.223 -0.446 0.000 2.426 358 L HA 0.112 4.452 4.340 0.000 0.000 0.271 358 L C 1.016 177.975 176.870 0.149 0.000 1.169 358 L CA 0.512 55.249 54.840 -0.171 0.000 0.836 358 L CB 0.245 42.109 42.059 -0.324 0.000 1.112 358 L HN 0.305 nan 8.230 nan 0.000 0.465 359 S N 2.588 118.385 115.700 0.162 0.000 2.544 359 S HA 0.050 4.520 4.470 0.000 0.000 0.290 359 S C 1.332 176.060 174.600 0.215 0.000 1.276 359 S CA -0.127 58.169 58.200 0.161 0.000 1.075 359 S CB 0.126 63.386 63.200 0.100 0.000 0.849 359 S HN 0.598 nan 8.310 nan 0.000 0.494 360 R N 2.230 122.804 120.500 0.122 0.000 2.307 360 R HA 0.010 4.350 4.340 0.000 0.000 0.199 360 R C 1.550 177.966 176.300 0.193 0.000 1.000 360 R CA 1.324 57.456 56.100 0.053 0.000 1.023 360 R CB -0.090 30.148 30.300 -0.102 0.000 0.908 360 R HN 0.846 nan 8.270 nan 0.000 0.473 361 T N -4.802 109.896 114.554 0.240 0.000 3.016 361 T HA 0.232 4.582 4.350 0.000 0.000 0.271 361 T C 0.328 175.265 174.700 0.395 0.000 0.968 361 T CA -0.400 61.909 62.100 0.349 0.000 0.891 361 T CB 0.760 69.740 68.868 0.186 0.000 1.149 361 T HN -0.137 nan 8.240 nan 0.000 0.524 362 S N 1.164 117.009 115.700 0.241 0.000 2.547 362 S HA 0.620 5.090 4.470 0.000 0.000 0.281 362 S C -0.424 173.987 174.600 -0.316 0.000 1.118 362 S CA -0.709 57.536 58.200 0.076 0.000 0.947 362 S CB 2.195 65.408 63.200 0.021 0.000 1.053 362 S HN 0.257 nan 8.310 nan 0.000 0.482 363 V N 3.174 122.813 119.914 -0.458 0.000 2.540 363 V HA 0.099 4.219 4.120 0.000 0.000 0.297 363 V C 0.318 175.923 176.094 -0.814 0.000 1.024 363 V CA 0.517 62.182 62.300 -1.058 0.000 1.105 363 V CB -0.059 31.459 31.823 -0.508 0.000 0.938 363 V HN 0.823 nan 8.190 nan 0.000 0.482 364 E N 2.682 122.261 120.200 -1.036 0.000 2.210 364 E HA 0.440 4.791 4.350 0.000 0.000 0.266 364 E C -0.373 176.088 176.600 -0.232 0.000 0.883 364 E CA -0.510 55.662 56.400 -0.380 0.000 0.761 364 E CB 1.995 31.591 29.700 -0.174 0.000 1.156 364 E HN 0.808 nan 8.360 nan 0.000 0.412 365 S N 1.310 116.909 115.700 -0.168 0.000 2.600 365 S HA 0.276 4.746 4.470 0.000 0.000 0.265 365 S C 1.234 175.701 174.600 -0.220 0.000 1.325 365 S CA -0.030 58.079 58.200 -0.153 0.000 1.002 365 S CB 1.480 64.614 63.200 -0.111 0.000 0.921 365 S HN 0.646 nan 8.310 nan 0.000 0.554 366 A N 1.780 124.365 122.820 -0.391 0.000 1.940 366 A HA -0.102 4.218 4.320 0.000 0.000 0.219 366 A C 2.199 179.434 177.584 -0.581 0.000 1.176 366 A CA 1.658 53.256 52.037 -0.732 0.000 0.631 366 A CB -0.807 17.150 19.000 -1.738 0.000 0.814 366 A HN 0.916 nan 8.150 nan 0.000 0.446 367 K N -0.490 119.676 120.400 -0.390 0.000 2.062 367 K HA -0.106 4.214 4.320 0.000 0.000 0.205 367 K C 1.923 178.469 176.600 -0.090 0.000 1.051 367 K CA 1.342 57.526 56.287 -0.172 0.000 0.941 367 K CB -0.179 32.309 32.500 -0.020 0.000 0.719 367 K HN 0.600 nan 8.250 nan 0.000 0.440 368 E N 0.756 120.902 120.200 -0.089 0.000 2.130 368 E HA -0.182 4.169 4.350 0.000 0.000 0.196 368 E C 1.202 177.776 176.600 -0.043 0.000 0.998 368 E CA 0.934 57.301 56.400 -0.056 0.000 0.806 368 E CB -0.038 29.622 29.700 -0.067 0.000 0.738 368 E HN 0.259 nan 8.360 nan 0.000 0.459 369 L N 0.798 121.982 121.223 -0.065 0.000 2.728 369 L HA 0.068 4.408 4.340 0.000 0.000 0.235 369 L C -0.051 176.835 176.870 0.027 0.000 1.197 369 L CA -0.268 54.563 54.840 -0.015 0.000 0.992 369 L CB -0.009 42.056 42.059 0.010 0.000 1.263 369 L HN 0.051 nan 8.230 nan 0.000 0.484 370 D N 1.369 121.777 120.400 0.013 0.000 2.723 370 D HA -0.203 4.437 4.640 0.000 0.000 0.236 370 D C 1.110 177.505 176.300 0.158 0.000 1.138 370 D CA 1.104 55.155 54.000 0.085 0.000 0.676 370 D CB -0.884 39.988 40.800 0.120 0.000 1.069 370 D HN 0.663 nan 8.370 nan 0.000 0.430 371 G N -0.828 107.977 108.800 0.009 0.000 2.175 371 G HA2 -0.332 3.628 3.960 0.000 0.000 0.244 371 G HA3 -0.332 3.628 3.960 0.000 0.000 0.244 371 G C -0.010 174.889 174.900 -0.003 0.000 0.982 371 G CA 0.171 45.318 45.100 0.079 0.000 0.641 371 G HN 0.750 nan 8.290 nan 0.000 0.527 372 Y N 2.469 122.621 120.300 -0.246 0.000 2.350 372 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 372 Y C 0.332 176.015 175.900 -0.363 0.000 1.006 372 Y CA -0.368 57.484 58.100 -0.414 0.000 1.166 372 Y CB 1.272 39.491 38.460 -0.403 0.000 1.168 372 Y HN 0.780 nan 8.280 nan 0.000 0.502 373 S N 3.321 118.287 115.700 -1.224 0.000 2.588 373 S HA 0.665 5.135 4.470 0.000 0.000 0.269 373 S C 0.179 174.319 174.600 -0.766 0.000 1.157 373 S CA -0.532 57.029 58.200 -1.063 0.000 0.824 373 S CB 0.937 63.791 63.200 -0.577 0.000 1.126 373 S HN 0.953 nan 8.310 nan 0.000 0.464 374 A N 1.795 124.320 122.820 -0.491 0.000 1.933 374 A HA -0.005 4.315 4.320 0.000 0.000 0.218 374 A C 2.306 179.829 177.584 -0.101 0.000 1.175 374 A CA 2.336 54.233 52.037 -0.234 0.000 0.628 374 A CB -1.537 17.360 19.000 -0.173 0.000 0.814 374 A HN 1.667 nan 8.150 nan 0.000 0.444 375 S N -2.158 113.543 115.700 0.000 0.000 2.406 375 S HA -0.152 4.318 4.470 0.000 0.000 0.228 375 S C 1.575 176.252 174.600 0.128 0.000 1.020 375 S CA 1.040 59.340 58.200 0.167 0.000 0.965 375 S CB -0.576 62.844 63.200 0.368 0.000 0.798 375 S HN 0.657 nan 8.310 nan 0.000 0.488 376 W N 1.222 122.409 121.300 -0.187 0.000 2.770 376 W HA 0.374 5.034 4.660 0.000 0.000 0.256 376 W C 2.030 178.410 176.519 -0.233 0.000 1.291 376 W CA -0.470 56.713 57.345 -0.270 0.000 1.396 376 W CB -0.426 28.936 29.460 -0.163 0.000 1.114 376 W HN 0.193 nan 8.180 nan 0.000 0.637 377 V N -0.765 119.173 119.914 0.040 0.000 2.908 377 V HA 0.026 4.146 4.120 0.000 0.000 0.240 377 V C 0.767 176.957 176.094 0.160 0.000 1.117 377 V CA 1.071 63.426 62.300 0.093 0.000 1.133 377 V CB 0.019 31.897 31.823 0.091 0.000 0.857 377 V HN -0.166 nan 8.190 nan 0.000 0.478 378 V N -1.081 118.879 119.914 0.076 0.000 2.656 378 V HA 0.469 4.589 4.120 0.000 0.000 0.312 378 V C -2.612 173.475 176.094 -0.012 0.000 1.181 378 V CA -1.798 60.536 62.300 0.057 0.000 1.250 378 V CB 0.221 32.075 31.823 0.051 0.000 1.468 378 V HN 0.240 nan 8.190 nan 0.000 0.651 379 P HA 0.190 nan 4.420 nan 0.000 0.271 379 P C -0.024 177.335 177.300 0.098 0.000 1.233 379 P CA -0.075 63.036 63.100 0.018 0.000 0.789 379 P CB 0.713 32.441 31.700 0.048 0.000 0.951 380 F N 0.390 120.436 119.950 0.159 0.000 2.604 380 F HA 0.200 4.730 4.527 0.005 0.000 0.393 380 F C 2.030 177.909 175.800 0.133 0.000 1.043 380 F CA 1.798 59.886 58.000 0.147 0.000 1.227 380 F CB -1.448 37.685 39.000 0.222 0.000 1.016 380 F HN 0.726 nan 8.300 nan 0.000 0.556 381 G N 1.938 110.900 108.800 0.270 0.000 2.143 381 G HA2 -0.068 3.892 3.960 0.000 0.000 0.249 381 G HA3 -0.068 3.892 3.960 0.000 0.000 0.249 381 G C 0.352 175.268 174.900 0.026 0.000 0.981 381 G CA -0.166 45.021 45.100 0.144 0.000 0.665 381 G HN 1.124 nan 8.290 nan 0.000 0.528 382 A N 0.294 123.141 122.820 0.045 0.000 2.531 382 A HA 0.573 4.893 4.320 0.000 0.000 0.236 382 A C 0.929 178.439 177.584 -0.124 0.000 1.062 382 A CA 1.279 53.301 52.037 -0.025 0.000 0.760 382 A CB 0.213 19.235 19.000 0.036 0.000 0.995 382 A HN 1.611 nan 8.150 nan 0.000 0.501 383 R N 0.817 121.171 120.500 -0.244 0.000 2.740 383 R HA 0.799 5.139 4.340 0.000 0.000 0.273 383 R C -1.264 174.810 176.300 -0.377 0.000 0.998 383 R CA 0.039 55.962 56.100 -0.296 0.000 0.900 383 R CB 1.049 31.134 30.300 -0.358 0.000 1.223 383 R HN 1.249 nan 8.270 nan 0.000 0.466 384 A N 2.116 124.745 122.820 -0.319 0.000 2.401 384 A HA 0.758 5.078 4.320 0.000 0.000 0.310 384 A C -1.691 175.623 177.584 -0.451 0.000 1.075 384 A CA -0.695 51.055 52.037 -0.478 0.000 0.746 384 A CB 1.224 20.041 19.000 -0.306 0.000 1.277 384 A HN 0.560 nan 8.150 nan 0.000 0.425 385 Y N 0.089 120.114 120.300 -0.459 0.000 2.376 385 Y HA 0.656 5.206 4.550 -0.000 0.000 0.340 385 Y C -0.974 174.627 175.900 -0.498 0.000 0.965 385 Y CA -1.635 56.302 58.100 -0.272 0.000 1.078 385 Y CB 1.494 39.972 38.460 0.031 0.000 1.193 385 Y HN 0.499 nan 8.280 nan 0.000 0.452 386 F N 1.748 121.831 119.950 0.221 0.000 2.449 386 F HA 0.493 5.020 4.527 -0.000 0.000 0.342 386 F C 0.030 175.882 175.800 0.085 0.000 1.127 386 F CA -1.015 57.063 58.000 0.130 0.000 0.975 386 F CB 1.493 40.580 39.000 0.144 0.000 1.146 386 F HN 0.380 nan 8.300 nan 0.000 0.444 387 E N 1.318 121.638 120.200 0.200 0.000 2.195 387 E HA 0.527 4.877 4.350 0.000 0.000 0.271 387 E C -0.819 175.833 176.600 0.086 0.000 0.923 387 E CA -0.882 55.593 56.400 0.124 0.000 0.790 387 E CB 2.133 31.914 29.700 0.135 0.000 1.155 387 E HN 0.399 nan 8.360 nan 0.000 0.402 388 T N 3.265 117.862 114.554 0.072 0.000 2.824 388 T HA 0.539 4.889 4.350 0.000 0.000 0.280 388 T C -0.239 174.488 174.700 0.045 0.000 0.995 388 T CA -0.638 61.492 62.100 0.050 0.000 1.009 388 T CB 0.564 69.464 68.868 0.054 0.000 0.955 388 T HN 0.427 nan 8.240 nan 0.000 0.452 389 M N 1.817 121.438 119.600 0.034 0.000 2.572 389 M HA 0.753 5.233 4.480 0.000 0.000 0.299 389 M C -1.299 175.014 176.300 0.020 0.000 1.205 389 M CA -1.176 54.142 55.300 0.030 0.000 0.876 389 M CB 2.264 34.882 32.600 0.030 0.000 1.728 389 M HN 0.326 nan 8.290 nan 0.000 0.458 390 Q N 1.375 121.185 119.800 0.017 0.000 2.331 390 Q HA 0.607 4.947 4.340 0.000 0.000 0.267 390 Q C -1.957 174.048 176.000 0.008 0.000 1.006 390 Q CA -0.216 55.594 55.803 0.012 0.000 0.818 390 Q CB 1.898 30.643 28.738 0.011 0.000 1.276 390 Q HN 0.932 nan 8.270 nan 0.000 0.450 391 c N 3.381 121.985 118.600 0.006 0.000 2.454 391 c HA 0.408 4.978 4.570 0.000 0.000 0.336 391 c C 1.383 175.473 174.090 0.002 0.000 1.189 391 c CA -0.671 55.660 56.329 0.003 0.000 1.877 391 c CB 1.546 44.057 42.510 0.002 0.000 2.348 391 c HN 1.075 nan 8.230 nan 0.000 0.508 392 K N 1.507 121.906 120.400 -0.001 0.000 2.062 392 K HA -0.105 4.215 4.320 0.000 0.000 0.205 392 K C 2.172 178.772 176.600 -0.001 0.000 1.051 392 K CA 1.887 58.174 56.287 -0.001 0.000 0.941 392 K CB -0.211 32.287 32.500 -0.003 0.000 0.719 392 K HN 0.803 nan 8.250 nan 0.000 0.440 393 S N 0.626 116.326 115.700 -0.001 0.000 2.521 393 S HA -0.242 4.228 4.470 0.000 0.000 0.246 393 S C 1.207 175.807 174.600 0.001 0.000 1.059 393 S CA 1.391 59.590 58.200 -0.001 0.000 1.302 393 S CB -0.611 62.588 63.200 -0.002 0.000 1.216 393 S HN 0.420 nan 8.310 nan 0.000 0.421 394 E N 0.873 121.074 120.200 0.002 0.000 3.218 394 E HA 0.391 4.741 4.350 0.000 0.000 0.265 394 E C 0.391 176.994 176.600 0.005 0.000 1.393 394 E CA -0.010 56.392 56.400 0.004 0.000 1.160 394 E CB 0.657 30.359 29.700 0.004 0.000 1.272 394 E HN 0.686 nan 8.360 nan 0.000 0.720 395 K N -0.487 119.917 120.400 0.008 0.000 2.343 395 K HA 0.135 4.455 4.320 0.000 0.000 0.168 395 K C -0.079 176.528 176.600 0.011 0.000 1.857 395 K CA -0.260 56.032 56.287 0.008 0.000 1.014 395 K CB 0.508 33.012 32.500 0.006 0.000 1.735 395 K HN 0.250 nan 8.250 nan 0.000 0.527 396 E N 3.298 123.506 120.200 0.013 0.000 2.398 396 E HA 0.128 4.479 4.350 0.000 0.000 0.263 396 E C -2.455 174.156 176.600 0.019 0.000 1.046 396 E CA -1.438 54.972 56.400 0.018 0.000 0.908 396 E CB 0.600 30.312 29.700 0.021 0.000 0.963 396 E HN -0.083 nan 8.360 nan 0.000 0.431 397 P HA 0.082 nan 4.420 nan 0.000 0.270 397 P C -0.582 176.732 177.300 0.022 0.000 1.223 397 P CA 0.249 63.363 63.100 0.023 0.000 0.785 397 P CB 0.509 32.226 31.700 0.030 0.000 0.923 398 L N 0.736 121.968 121.223 0.014 0.000 2.342 398 L HA 0.577 4.917 4.340 0.000 0.000 0.271 398 L C -0.366 176.495 176.870 -0.015 0.000 1.008 398 L CA -1.155 53.685 54.840 0.001 0.000 0.818 398 L CB 2.000 44.056 42.059 -0.004 0.000 1.296 398 L HN 0.042 nan 8.230 nan 0.000 0.427 399 V N 1.967 121.842 119.914 -0.064 0.000 2.667 399 V HA 0.613 4.733 4.120 0.000 0.000 0.308 399 V C -0.358 175.644 176.094 -0.154 0.000 1.048 399 V CA -0.647 61.576 62.300 -0.128 0.000 0.928 399 V CB 2.155 33.788 31.823 -0.318 0.000 1.004 399 V HN 0.738 nan 8.190 nan 0.000 0.444 400 R N 1.965 122.412 120.500 -0.090 0.000 2.698 400 R HA 0.819 5.159 4.340 0.000 0.000 0.275 400 R C -1.372 174.918 176.300 -0.017 0.000 1.001 400 R CA -0.404 55.656 56.100 -0.066 0.000 0.896 400 R CB 2.122 32.415 30.300 -0.011 0.000 1.218 400 R HN 0.873 nan 8.270 nan 0.000 0.462 401 A N 4.377 127.169 122.820 -0.045 0.000 2.343 401 A HA 0.595 4.915 4.320 0.000 0.000 0.308 401 A C -1.586 175.898 177.584 -0.168 0.000 1.092 401 A CA -0.692 51.295 52.037 -0.084 0.000 0.751 401 A CB 1.245 20.271 19.000 0.044 0.000 1.203 401 A HN 0.404 nan 8.150 nan 0.000 0.452 402 L N 3.462 124.534 121.223 -0.252 0.000 2.325 402 L HA 0.541 4.882 4.340 0.000 0.000 0.281 402 L C -0.499 176.134 176.870 -0.396 0.000 1.004 402 L CA -0.078 54.629 54.840 -0.221 0.000 0.823 402 L CB 0.952 42.981 42.059 -0.050 0.000 1.236 402 L HN 0.627 nan 8.230 nan 0.000 0.415 403 I N 3.500 123.865 120.570 -0.341 0.000 2.382 403 I HA 0.258 4.429 4.170 0.000 0.000 0.286 403 I C 0.142 176.104 176.117 -0.258 0.000 1.002 403 I CA -0.627 60.439 61.300 -0.391 0.000 1.135 403 I CB 1.008 38.747 38.000 -0.435 0.000 1.288 403 I HN 0.667 nan 8.210 nan 0.000 0.448 404 N N 5.033 123.573 118.700 -0.266 0.000 2.707 404 N HA -0.243 4.498 4.740 0.000 0.000 0.253 404 N C -0.383 175.106 175.510 -0.036 0.000 0.998 404 N CA 0.726 53.733 53.050 -0.071 0.000 0.751 404 N CB -0.735 37.735 38.487 -0.028 0.000 0.920 404 N HN 0.737 nan 8.380 nan 0.000 0.539 405 D N -2.938 117.388 120.400 -0.124 0.000 2.876 405 D HA -0.208 4.432 4.640 0.000 0.000 0.196 405 D C 0.383 176.639 176.300 -0.072 0.000 1.014 405 D CA 1.284 55.256 54.000 -0.047 0.000 1.012 405 D CB -0.709 40.123 40.800 0.053 0.000 1.080 405 D HN 0.717 nan 8.370 nan 0.000 0.438 406 R N 1.100 121.530 120.500 -0.117 0.000 2.308 406 R HA 0.418 4.758 4.340 0.000 0.000 0.305 406 R C -0.298 175.956 176.300 -0.077 0.000 1.053 406 R CA -0.391 55.654 56.100 -0.092 0.000 0.957 406 R CB 0.882 31.132 30.300 -0.083 0.000 1.022 406 R HN -0.148 nan 8.270 nan 0.000 0.461 407 V N 6.053 125.938 119.914 -0.049 0.000 2.421 407 V HA 0.060 4.180 4.120 0.000 0.000 0.271 407 V C -0.058 176.004 176.094 -0.053 0.000 1.031 407 V CA -0.152 62.117 62.300 -0.051 0.000 1.032 407 V CB 1.088 32.893 31.823 -0.031 0.000 1.009 407 V HN 0.506 nan 8.190 nan 0.000 0.477 408 V N 8.799 128.658 119.914 -0.092 0.000 2.333 408 V HA 0.276 4.396 4.120 0.000 0.000 0.274 408 V C -2.085 173.950 176.094 -0.098 0.000 1.028 408 V CA -1.838 60.396 62.300 -0.109 0.000 0.851 408 V CB 1.340 33.032 31.823 -0.218 0.000 1.000 408 V HN 0.741 nan 8.190 nan 0.000 0.456 409 P HA 0.138 nan 4.420 nan 0.000 0.264 409 P C -0.212 177.009 177.300 -0.131 0.000 1.193 409 P CA 0.052 63.088 63.100 -0.106 0.000 0.763 409 P CB 0.439 32.071 31.700 -0.114 0.000 0.810 410 L N 3.883 125.034 121.223 -0.120 0.000 2.439 410 L HA 0.232 4.572 4.340 0.000 0.000 0.269 410 L C 1.062 177.840 176.870 -0.153 0.000 1.179 410 L CA -0.124 54.700 54.840 -0.026 0.000 0.828 410 L CB 0.060 42.123 42.059 0.006 0.000 1.106 410 L HN 0.452 nan 8.230 nan 0.000 0.467 411 H N 0.630 119.752 119.070 0.087 0.000 2.616 411 H HA 0.317 4.873 4.556 0.000 0.000 0.353 411 H C 0.734 176.125 175.328 0.104 0.000 1.170 411 H CA 0.250 56.340 56.048 0.070 0.000 1.212 411 H CB 2.107 31.886 29.762 0.029 0.000 1.653 411 H HN 0.808 nan 8.280 nan 0.000 0.537 412 G N 0.349 109.253 108.800 0.174 0.000 2.175 412 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 412 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 412 G C 0.198 175.156 174.900 0.096 0.000 0.982 412 G CA 0.156 45.328 45.100 0.121 0.000 0.641 412 G HN 0.927 nan 8.290 nan 0.000 0.527 413 c N -0.465 118.194 118.600 0.098 0.000 3.173 413 c HA 0.757 5.328 4.570 0.000 0.000 0.310 413 c C -0.394 173.720 174.090 0.041 0.000 1.306 413 c CA -0.695 55.686 56.329 0.086 0.000 1.426 413 c CB 1.915 44.515 42.510 0.150 0.000 1.800 413 c HN 0.711 nan 8.230 nan 0.000 0.470 414 D N 1.523 121.940 120.400 0.029 0.000 2.339 414 D HA 0.334 4.974 4.640 0.000 0.000 0.241 414 D C -0.096 176.200 176.300 -0.006 0.000 1.183 414 D CA 0.063 54.066 54.000 0.004 0.000 0.859 414 D CB 1.391 42.196 40.800 0.007 0.000 1.067 414 D HN 0.513 nan 8.370 nan 0.000 0.484 415 V N 3.166 123.061 119.914 -0.032 0.000 2.649 415 V HA 0.125 4.245 4.120 0.000 0.000 0.292 415 V C 0.558 176.633 176.094 -0.032 0.000 1.055 415 V CA -0.419 61.855 62.300 -0.043 0.000 1.023 415 V CB 1.280 33.054 31.823 -0.082 0.000 0.992 415 V HN 0.776 nan 8.190 nan 0.000 0.480 416 D N 4.582 124.966 120.400 -0.027 0.000 2.414 416 D HA 0.066 4.706 4.640 0.000 0.000 0.259 416 D C 0.951 177.237 176.300 -0.023 0.000 1.269 416 D CA -0.317 53.671 54.000 -0.020 0.000 1.028 416 D CB 0.392 41.183 40.800 -0.015 0.000 1.093 416 D HN 0.573 nan 8.370 nan 0.000 0.545 417 K N -0.559 119.831 120.400 -0.017 0.000 2.525 417 K HA 0.029 4.349 4.320 0.000 0.000 0.192 417 K C 1.126 177.715 176.600 -0.017 0.000 1.029 417 K CA 0.549 56.827 56.287 -0.015 0.000 1.029 417 K CB -0.263 32.231 32.500 -0.010 0.000 0.814 417 K HN 0.396 nan 8.250 nan 0.000 0.503 418 L N 0.659 121.870 121.223 -0.020 0.000 2.667 418 L HA 0.237 4.578 4.340 0.000 0.000 0.232 418 L C 0.648 177.501 176.870 -0.029 0.000 1.138 418 L CA 0.319 55.147 54.840 -0.020 0.000 0.921 418 L CB 0.274 42.323 42.059 -0.017 0.000 1.180 418 L HN 0.591 nan 8.230 nan 0.000 0.487 419 G N 1.170 109.948 108.800 -0.037 0.000 2.147 419 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 419 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 419 G C 0.220 175.080 174.900 -0.067 0.000 1.005 419 G CA -0.060 45.008 45.100 -0.053 0.000 0.713 419 G HN 0.381 nan 8.290 nan 0.000 0.515 420 R N -1.194 119.272 120.500 -0.056 0.000 2.598 420 R HA 0.726 5.067 4.340 0.000 0.000 0.279 420 R C -0.093 176.173 176.300 -0.057 0.000 0.984 420 R CA -0.385 55.674 56.100 -0.067 0.000 0.999 420 R CB 1.500 31.774 30.300 -0.043 0.000 1.114 420 R HN 0.209 nan 8.270 nan 0.000 0.493 421 c N 0.816 119.374 118.600 -0.071 0.000 2.719 421 c HA 0.381 4.952 4.570 0.000 0.000 0.327 421 c C -0.085 174.010 174.090 0.009 0.000 1.238 421 c CA -0.964 55.359 56.329 -0.011 0.000 1.727 421 c CB 1.796 44.336 42.510 0.050 0.000 2.256 421 c HN 0.699 nan 8.230 nan 0.000 0.489 422 K N 1.028 121.451 120.400 0.037 0.000 2.436 422 K HA 0.049 4.369 4.320 0.000 0.000 0.275 422 K C 0.893 177.547 176.600 0.090 0.000 0.999 422 K CA -0.201 56.115 56.287 0.048 0.000 0.980 422 K CB 0.371 32.897 32.500 0.044 0.000 0.919 422 K HN 0.547 nan 8.250 nan 0.000 0.484 423 L N 3.629 124.903 121.223 0.085 0.000 2.046 423 L HA -0.225 4.115 4.340 0.000 0.000 0.208 423 L C 1.390 178.349 176.870 0.149 0.000 1.077 423 L CA 1.964 56.886 54.840 0.137 0.000 0.747 423 L CB -0.484 41.632 42.059 0.095 0.000 0.896 423 L HN 0.588 nan 8.230 nan 0.000 0.432 424 N N 0.097 118.849 118.700 0.087 0.000 2.120 424 N HA -0.212 4.528 4.740 0.000 0.000 0.188 424 N C 1.661 177.210 175.510 0.065 0.000 1.024 424 N CA 1.522 54.608 53.050 0.060 0.000 0.852 424 N CB -0.607 37.902 38.487 0.038 0.000 1.003 424 N HN 0.509 nan 8.380 nan 0.000 0.424 425 D N -0.081 120.369 120.400 0.083 0.000 2.144 425 D HA -0.133 4.507 4.640 0.000 0.000 0.200 425 D C 1.775 178.150 176.300 0.125 0.000 0.978 425 D CA 0.376 54.426 54.000 0.082 0.000 0.833 425 D CB -0.244 40.602 40.800 0.076 0.000 0.961 425 D HN 0.102 nan 8.370 nan 0.000 0.470 426 F N 1.102 121.058 119.950 0.011 0.000 2.065 426 F HA -0.212 4.315 4.527 0.000 0.000 0.298 426 F C 2.249 178.055 175.800 0.010 0.000 1.112 426 F CA 1.219 59.227 58.000 0.014 0.000 1.212 426 F CB -0.729 38.281 39.000 0.016 0.000 0.975 426 F HN -0.130 nan 8.300 nan 0.000 0.476 427 V N 0.597 120.434 119.914 -0.129 0.000 2.427 427 V HA -0.286 3.834 4.120 0.000 0.000 0.248 427 V C 2.449 178.438 176.094 -0.176 0.000 1.051 427 V CA 2.173 64.322 62.300 -0.252 0.000 1.048 427 V CB -0.787 30.980 31.823 -0.093 0.000 0.666 427 V HN 0.350 nan 8.190 nan 0.000 0.456 428 K N 0.704 121.056 120.400 -0.079 0.000 2.097 428 K HA -0.123 4.197 4.320 0.000 0.000 0.206 428 K C 1.973 178.542 176.600 -0.050 0.000 1.049 428 K CA 1.646 57.903 56.287 -0.050 0.000 0.933 428 K CB -0.551 31.942 32.500 -0.012 0.000 0.717 428 K HN 0.469 nan 8.250 nan 0.000 0.442 429 G N 0.533 109.301 108.800 -0.053 0.000 2.598 429 G HA2 -0.057 3.903 3.960 0.000 0.000 0.215 429 G HA3 -0.057 3.903 3.960 0.000 0.000 0.215 429 G C 0.884 175.750 174.900 -0.056 0.000 1.131 429 G CA 0.018 45.105 45.100 -0.022 0.000 0.785 429 G HN 0.230 nan 8.290 nan 0.000 0.539 430 L N 2.439 123.560 121.223 -0.170 0.000 2.855 430 L HA 0.062 4.403 4.340 0.000 0.000 0.245 430 L C 2.469 179.314 176.870 -0.043 0.000 1.276 430 L CA 0.102 54.855 54.840 -0.145 0.000 1.118 430 L CB -0.212 41.656 42.059 -0.319 0.000 1.444 430 L HN 0.329 nan 8.230 nan 0.000 0.440 431 S N -0.895 114.809 115.700 0.006 0.000 2.383 431 S HA -0.266 4.205 4.470 0.000 0.000 0.229 431 S C 1.601 176.244 174.600 0.071 0.000 1.030 431 S CA 0.791 59.005 58.200 0.025 0.000 1.002 431 S CB -0.526 62.698 63.200 0.040 0.000 0.829 431 S HN 0.716 nan 8.310 nan 0.000 0.467 432 W N 2.644 123.921 121.300 -0.039 0.000 2.354 432 W HA 0.021 4.681 4.660 -0.000 0.000 0.315 432 W C 2.694 179.187 176.519 -0.043 0.000 1.206 432 W CA 1.705 59.036 57.345 -0.024 0.000 1.290 432 W CB -0.752 28.703 29.460 -0.009 0.000 1.152 432 W HN 0.358 nan 8.180 nan 0.000 0.489 433 A N 0.513 123.382 122.820 0.082 0.000 1.930 433 A HA -0.158 4.162 4.320 0.000 0.000 0.217 433 A C 1.994 179.422 177.584 -0.259 0.000 1.175 433 A CA 1.660 53.589 52.037 -0.180 0.000 0.627 433 A CB -0.772 18.214 19.000 -0.023 0.000 0.815 433 A HN 0.395 nan 8.150 nan 0.000 0.443 434 R N 0.275 120.675 120.500 -0.167 0.000 2.159 434 R HA -0.117 4.223 4.340 0.000 0.000 0.237 434 R C 2.357 178.557 176.300 -0.166 0.000 1.131 434 R CA 1.568 57.570 56.100 -0.163 0.000 0.982 434 R CB -0.343 29.888 30.300 -0.115 0.000 0.868 434 R HN 0.713 nan 8.270 nan 0.000 0.453 435 S N -1.028 114.558 115.700 -0.189 0.000 2.527 435 S HA 0.065 4.536 4.470 0.000 0.000 0.222 435 S C 1.430 175.922 174.600 -0.180 0.000 0.985 435 S CA 0.578 58.688 58.200 -0.150 0.000 0.921 435 S CB 0.591 63.706 63.200 -0.141 0.000 0.772 435 S HN 0.493 nan 8.310 nan 0.000 0.529 436 G N 0.562 109.116 108.800 -0.411 0.000 2.141 436 G HA2 0.059 4.019 3.960 0.000 0.000 0.242 436 G HA3 0.059 4.019 3.960 0.000 0.000 0.242 436 G C 1.212 175.808 174.900 -0.506 0.000 0.982 436 G CA 0.365 45.163 45.100 -0.505 0.000 0.662 436 G HN 1.547 nan 8.290 nan 0.000 0.527 437 G N 0.968 109.217 108.800 -0.918 0.000 2.684 437 G HA2 -0.346 3.615 3.960 0.000 0.000 0.342 437 G HA3 -0.346 3.615 3.960 0.000 0.000 0.342 437 G C 0.760 175.471 174.900 -0.315 0.000 1.316 437 G CA 1.461 45.794 45.100 -1.277 0.000 0.994 437 G HN 2.157 nan 8.290 nan 0.000 0.541 438 N N -0.275 118.402 118.700 -0.038 0.000 2.380 438 N HA 0.158 4.899 4.740 0.000 0.000 0.255 438 N C 1.322 176.878 175.510 0.077 0.000 1.158 438 N CA 0.232 53.333 53.050 0.084 0.000 0.878 438 N CB 0.115 38.695 38.487 0.155 0.000 1.138 438 N HN 0.739 nan 8.380 nan 0.000 0.509 439 W N 1.504 122.731 121.300 -0.121 0.000 2.331 439 W HA -0.111 4.548 4.660 -0.000 0.000 0.291 439 W C 1.428 177.902 176.519 -0.074 0.000 1.214 439 W CA 1.727 59.006 57.345 -0.110 0.000 1.228 439 W CB -0.146 29.260 29.460 -0.089 0.000 1.135 439 W HN 0.350 nan 8.180 nan 0.000 0.537 440 G N 0.355 109.229 108.800 0.125 0.000 2.470 440 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 440 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 440 G C 1.253 176.109 174.900 -0.074 0.000 1.121 440 G CA 0.601 45.760 45.100 0.098 0.000 0.766 440 G HN 0.216 nan 8.290 nan 0.000 0.553 441 E N 0.064 120.179 120.200 -0.141 0.000 2.333 441 E HA -0.082 4.268 4.350 0.000 0.000 0.198 441 E C 2.426 178.817 176.600 -0.348 0.000 1.007 441 E CA 0.306 56.604 56.400 -0.169 0.000 0.845 441 E CB -0.418 29.220 29.700 -0.103 0.000 0.766 441 E HN 0.440 nan 8.360 nan 0.000 0.507 442 c N 0.431 118.596 118.600 -0.724 0.000 2.411 442 c HA -0.104 4.466 4.570 0.000 0.000 0.279 442 c C 1.208 174.734 174.090 -0.940 0.000 1.288 442 c CA 0.418 56.092 56.329 -1.092 0.000 1.764 442 c CB -1.015 40.170 42.510 -2.208 0.000 1.974 442 c HN 0.113 nan 8.230 nan 0.000 0.498 443 F N 0.000 119.843 119.950 -0.178 0.000 2.286 443 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 443 F CA 0.000 57.935 58.000 -0.109 0.000 1.383 443 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 443 F HN 0.000 nan 8.300 nan 0.000 0.574