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 3a2w_1_I DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.236 177.300 -0.106 0.000 1.155 2 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 2 P CB 0.000 31.631 31.700 -0.114 0.000 0.726 3 G N -0.648 108.068 108.800 -0.139 0.000 2.708 3 G HA2 0.548 4.509 3.960 0.001 0.000 0.289 3 G HA3 0.548 4.509 3.960 0.001 0.000 0.289 3 G C -1.584 173.267 174.900 -0.083 0.000 1.416 3 G CA -0.032 45.006 45.100 -0.103 0.000 0.829 3 G HN 0.556 nan 8.290 nan 0.000 0.480 4 S N -0.962 114.715 115.700 -0.039 0.000 2.565 4 S HA 0.798 5.269 4.470 0.001 0.000 0.290 4 S C -0.185 174.430 174.600 0.024 0.000 1.150 4 S CA -0.679 57.513 58.200 -0.014 0.000 1.058 4 S CB 0.431 63.628 63.200 -0.006 0.000 1.032 4 S HN 0.993 nan 8.310 nan 0.000 0.510 5 I N 1.072 121.671 120.570 0.048 0.000 2.994 5 I HA 0.690 4.861 4.170 0.001 0.000 0.306 5 I C -2.770 173.423 176.117 0.126 0.000 1.195 5 I CA -2.606 58.774 61.300 0.133 0.000 1.001 5 I CB 2.124 40.239 38.000 0.193 0.000 1.244 5 I HN 0.417 nan 8.210 nan 0.000 0.437 6 P HA 0.420 nan 4.420 nan 0.000 0.274 6 P C -1.190 176.203 177.300 0.156 0.000 1.246 6 P CA -0.283 62.886 63.100 0.115 0.000 0.795 6 P CB 1.293 33.033 31.700 0.066 0.000 1.006 7 L N 0.302 121.589 121.223 0.105 0.000 2.323 7 L HA 0.493 4.833 4.340 0.001 0.000 0.265 7 L C 0.718 177.640 176.870 0.087 0.000 1.012 7 L CA -1.455 53.442 54.840 0.096 0.000 0.820 7 L CB 1.382 43.476 42.059 0.059 0.000 1.334 7 L HN 0.251 nan 8.230 nan 0.000 0.427 8 I N 1.383 121.997 120.570 0.072 0.000 2.775 8 I HA 0.065 4.236 4.170 0.001 0.000 0.290 8 I C 1.310 177.447 176.117 0.033 0.000 1.203 8 I CA 1.369 62.699 61.300 0.051 0.000 1.433 8 I CB 0.369 38.392 38.000 0.037 0.000 1.354 8 I HN 0.985 nan 8.210 nan 0.000 0.579 9 G N 4.128 112.940 108.800 0.020 0.000 2.258 9 G HA2 -0.208 3.753 3.960 0.001 0.000 0.233 9 G HA3 -0.208 3.753 3.960 0.001 0.000 0.233 9 G C 0.125 175.033 174.900 0.013 0.000 1.006 9 G CA -0.378 44.728 45.100 0.009 0.000 0.620 9 G HN 0.640 nan 8.290 nan 0.000 0.511 10 E N 0.677 120.894 120.200 0.029 0.000 2.349 10 E HA 0.499 4.849 4.350 0.001 0.000 0.265 10 E C 0.510 177.136 176.600 0.043 0.000 1.064 10 E CA -0.773 55.645 56.400 0.030 0.000 0.886 10 E CB 1.165 30.884 29.700 0.032 0.000 1.036 10 E HN 0.392 nan 8.360 nan 0.000 0.413 11 R N 1.659 122.184 120.500 0.042 0.000 2.490 11 R HA 0.080 4.420 4.340 0.001 0.000 0.280 11 R C -0.606 175.764 176.300 0.117 0.000 1.077 11 R CA -0.430 55.715 56.100 0.074 0.000 1.065 11 R CB 0.353 30.690 30.300 0.062 0.000 1.003 11 R HN 0.453 nan 8.270 nan 0.000 0.470 12 F N 6.588 126.549 119.950 0.017 0.000 2.608 12 F HA 0.096 4.624 4.527 0.001 0.000 0.380 12 F C -1.535 174.286 175.800 0.035 0.000 1.083 12 F CA -1.526 56.495 58.000 0.036 0.000 1.266 12 F CB 0.478 39.538 39.000 0.099 0.000 1.076 12 F HN 0.491 nan 8.300 nan 0.000 0.574 13 P HA -0.109 nan 4.420 nan 0.000 0.257 13 P C -0.627 176.588 177.300 -0.141 0.000 1.189 13 P CA 0.211 63.128 63.100 -0.306 0.000 0.780 13 P CB 0.283 31.737 31.700 -0.409 0.000 0.772 14 E N 4.600 124.803 120.200 0.005 0.000 2.465 14 E HA 0.150 4.501 4.350 0.001 0.000 0.260 14 E C 0.040 176.660 176.600 0.033 0.000 0.980 14 E CA 0.290 56.731 56.400 0.069 0.000 0.927 14 E CB 0.074 29.805 29.700 0.051 0.000 0.934 14 E HN 0.439 nan 8.360 nan 0.000 0.459 15 M N 1.661 121.302 119.600 0.067 0.000 2.523 15 M HA 0.362 4.843 4.480 0.001 0.000 0.287 15 M C -1.327 174.993 176.300 0.034 0.000 1.160 15 M CA -0.897 54.423 55.300 0.034 0.000 0.902 15 M CB 1.677 34.288 32.600 0.019 0.000 1.752 15 M HN 0.257 nan 8.290 nan 0.000 0.504 16 E N 2.154 122.358 120.200 0.007 0.000 2.175 16 E HA 0.697 5.048 4.350 0.001 0.000 0.278 16 E C -1.325 175.266 176.600 -0.016 0.000 0.969 16 E CA -0.863 55.530 56.400 -0.011 0.000 0.796 16 E CB 1.932 31.622 29.700 -0.016 0.000 1.104 16 E HN 0.659 nan 8.360 nan 0.000 0.395 17 V N 0.723 120.619 119.914 -0.031 0.000 3.040 17 V HA 0.612 4.732 4.120 0.001 0.000 0.312 17 V C -0.412 175.655 176.094 -0.046 0.000 1.115 17 V CA -0.809 61.473 62.300 -0.029 0.000 0.998 17 V CB 1.903 33.715 31.823 -0.017 0.000 1.042 17 V HN 0.585 nan 8.190 nan 0.000 0.433 18 T N 3.055 117.588 114.554 -0.036 0.000 2.767 18 T HA 0.681 5.032 4.350 0.001 0.000 0.284 18 T C 0.215 174.900 174.700 -0.025 0.000 0.973 18 T CA 0.145 62.220 62.100 -0.042 0.000 0.996 18 T CB 0.983 69.823 68.868 -0.047 0.000 0.927 18 T HN 1.279 nan 8.240 nan 0.000 0.456 19 T N -1.248 113.289 114.554 -0.027 0.000 2.910 19 T HA 0.417 4.767 4.350 0.001 0.000 0.287 19 T C 0.455 175.171 174.700 0.028 0.000 1.050 19 T CA -0.912 61.191 62.100 0.004 0.000 1.011 19 T CB 1.386 70.220 68.868 -0.058 0.000 1.195 19 T HN 0.404 nan 8.240 nan 0.000 0.540 20 D N -1.399 119.050 120.400 0.083 0.000 2.378 20 D HA -0.020 4.621 4.640 0.001 0.000 0.227 20 D C 0.945 177.373 176.300 0.214 0.000 1.012 20 D CA 0.622 54.688 54.000 0.111 0.000 0.905 20 D CB -0.599 40.299 40.800 0.162 0.000 0.895 20 D HN 0.831 nan 8.370 nan 0.000 0.532 21 H N -0.991 118.062 119.070 -0.030 0.000 2.755 21 H HA 0.438 4.995 4.556 0.001 0.000 0.273 21 H C 0.853 176.145 175.328 -0.059 0.000 1.055 21 H CA -0.301 55.724 56.048 -0.039 0.000 1.191 21 H CB 0.933 30.678 29.762 -0.028 0.000 1.536 21 H HN 0.270 nan 8.280 nan 0.000 0.529 22 G N 0.689 109.517 108.800 0.047 0.000 2.384 22 G HA2 -0.181 3.779 3.960 0.001 0.000 0.668 22 G HA3 -0.181 3.779 3.960 0.001 0.000 0.668 22 G C -1.049 173.817 174.900 -0.056 0.000 1.280 22 G CA -0.688 44.401 45.100 -0.018 0.000 0.992 22 G HN 0.054 nan 8.290 nan 0.000 0.512 23 V N 1.068 120.941 119.914 -0.068 0.000 2.583 23 V HA 0.615 4.735 4.120 0.001 0.000 0.287 23 V C 0.985 176.995 176.094 -0.140 0.000 1.051 23 V CA 0.700 62.949 62.300 -0.085 0.000 1.010 23 V CB 0.780 32.566 31.823 -0.061 0.000 0.988 23 V HN 1.283 nan 8.190 nan 0.000 0.478 24 I N 1.642 122.108 120.570 -0.173 0.000 2.827 24 I HA 0.723 4.893 4.170 0.001 0.000 0.298 24 I C -0.958 175.055 176.117 -0.172 0.000 1.235 24 I CA -1.257 59.879 61.300 -0.275 0.000 1.021 24 I CB 2.276 39.934 38.000 -0.570 0.000 1.259 24 I HN 0.453 nan 8.210 nan 0.000 0.427 25 K N 5.658 125.978 120.400 -0.133 0.000 2.227 25 K HA 0.655 4.976 4.320 0.001 0.000 0.280 25 K C -1.657 174.919 176.600 -0.039 0.000 1.041 25 K CA -0.256 56.000 56.287 -0.052 0.000 0.905 25 K CB 1.013 33.502 32.500 -0.018 0.000 1.068 25 K HN 0.740 nan 8.250 nan 0.000 0.470 26 L N 7.166 128.403 121.223 0.023 0.000 2.334 26 L HA 0.516 4.857 4.340 0.001 0.000 0.276 26 L C -1.611 175.391 176.870 0.221 0.000 1.014 26 L CA -2.003 52.882 54.840 0.075 0.000 0.815 26 L CB 2.214 44.357 42.059 0.139 0.000 1.268 26 L HN 0.679 nan 8.230 nan 0.000 0.428 27 P HA 0.058 nan 4.420 nan 0.000 0.261 27 P C 0.189 177.578 177.300 0.148 0.000 1.268 27 P CA 0.111 63.351 63.100 0.232 0.000 0.833 27 P CB 0.451 32.404 31.700 0.422 0.000 1.231 28 D N 0.139 120.595 120.400 0.094 0.000 2.157 28 D HA -0.251 4.389 4.640 0.001 0.000 0.191 28 D C 1.879 178.163 176.300 -0.027 0.000 1.004 28 D CA 1.487 55.513 54.000 0.043 0.000 0.854 28 D CB -1.256 39.564 40.800 0.032 0.000 0.936 28 D HN 0.292 nan 8.370 nan 0.000 0.446 29 H N -1.034 117.901 119.070 -0.225 0.000 2.394 29 H HA -0.208 4.349 4.556 0.001 0.000 0.297 29 H C 1.440 176.472 175.328 -0.494 0.000 1.113 29 H CA 1.754 57.547 56.048 -0.425 0.000 1.277 29 H CB -0.234 29.115 29.762 -0.689 0.000 1.370 29 H HN 0.368 nan 8.280 nan 0.000 0.506 30 Y N -2.008 118.228 120.300 -0.107 0.000 2.389 30 Y HA 0.022 4.573 4.550 0.002 0.000 0.292 30 Y C 2.650 178.558 175.900 0.013 0.000 1.117 30 Y CA 0.558 58.621 58.100 -0.061 0.000 1.195 30 Y CB 0.036 38.529 38.460 0.055 0.000 1.076 30 Y HN 0.014 nan 8.280 nan 0.000 0.548 31 V N -0.622 119.385 119.914 0.155 0.000 2.343 31 V HA -0.285 3.836 4.120 0.001 0.000 0.247 31 V C 2.090 178.209 176.094 0.043 0.000 1.051 31 V CA 2.251 64.613 62.300 0.104 0.000 1.036 31 V CB -0.803 31.073 31.823 0.089 0.000 0.654 31 V HN 0.344 nan 8.190 nan 0.000 0.451 32 S N -0.452 115.243 115.700 -0.008 0.000 2.465 32 S HA -0.232 4.238 4.470 0.001 0.000 0.241 32 S C 1.638 176.217 174.600 -0.035 0.000 1.000 32 S CA 1.225 59.406 58.200 -0.031 0.000 0.964 32 S CB -0.287 62.873 63.200 -0.067 0.000 0.763 32 S HN 0.736 nan 8.310 nan 0.000 0.512 33 Q N -0.305 119.476 119.800 -0.032 0.000 2.219 33 Q HA 0.321 4.662 4.340 0.001 0.000 0.209 33 Q C 1.007 177.038 176.000 0.052 0.000 0.854 33 Q CA 0.145 55.942 55.803 -0.011 0.000 0.960 33 Q CB 0.701 29.414 28.738 -0.042 0.000 1.116 33 Q HN 0.495 nan 8.270 nan 0.000 0.500 34 G N 2.094 110.938 108.800 0.073 0.000 2.249 34 G HA2 -0.305 3.656 3.960 0.001 0.000 0.273 34 G HA3 -0.305 3.656 3.960 0.001 0.000 0.273 34 G C -0.239 174.765 174.900 0.172 0.000 1.036 34 G CA 0.400 45.564 45.100 0.107 0.000 0.824 34 G HN 0.166 nan 8.290 nan 0.000 0.504 35 K N -1.162 119.364 120.400 0.210 0.000 2.207 35 K HA 0.511 4.832 4.320 0.001 0.000 0.255 35 K C -0.158 176.669 176.600 0.378 0.000 0.941 35 K CA -0.968 55.497 56.287 0.297 0.000 0.825 35 K CB 1.166 33.841 32.500 0.291 0.000 1.119 35 K HN 0.124 nan 8.250 nan 0.000 0.430 36 W N 2.840 124.192 121.300 0.087 0.000 2.183 36 W HA 0.326 4.986 4.660 0.001 0.000 0.348 36 W C -0.035 176.495 176.519 0.018 0.000 1.257 36 W CA 0.066 57.422 57.345 0.017 0.000 1.324 36 W CB 0.362 29.810 29.460 -0.021 0.000 1.144 36 W HN 0.409 nan 8.180 nan 0.000 0.622 37 F N -0.572 119.364 119.950 -0.023 0.000 2.628 37 F HA 0.704 5.231 4.527 0.001 0.000 0.309 37 F C -1.807 173.848 175.800 -0.242 0.000 1.108 37 F CA -1.711 56.086 58.000 -0.339 0.000 0.971 37 F CB 0.441 38.838 39.000 -1.005 0.000 1.279 37 F HN -0.034 nan 8.300 nan 0.000 0.441 38 V N 4.952 124.815 119.914 -0.085 0.000 2.384 38 V HA 0.430 4.551 4.120 0.001 0.000 0.287 38 V C -0.819 175.250 176.094 -0.042 0.000 1.020 38 V CA -0.649 61.585 62.300 -0.110 0.000 0.850 38 V CB 1.374 33.096 31.823 -0.168 0.000 0.987 38 V HN 0.794 nan 8.190 nan 0.000 0.436 39 L N 7.773 129.031 121.223 0.057 0.000 2.282 39 L HA 0.731 5.072 4.340 0.001 0.000 0.288 39 L C -0.885 176.078 176.870 0.155 0.000 1.033 39 L CA -0.232 54.648 54.840 0.067 0.000 0.807 39 L CB 1.037 43.191 42.059 0.157 0.000 1.209 39 L HN 0.673 nan 8.230 nan 0.000 0.423 40 F N 2.222 122.122 119.950 -0.082 0.000 2.591 40 F HA 0.779 5.307 4.527 0.001 0.000 0.309 40 F C -0.548 175.290 175.800 0.063 0.000 1.098 40 F CA -0.779 57.198 58.000 -0.038 0.000 0.937 40 F CB 1.361 40.221 39.000 -0.232 0.000 1.250 40 F HN 0.504 nan 8.300 nan 0.000 0.447 41 S N 1.572 117.411 115.700 0.232 0.000 2.664 41 S HA 0.818 5.289 4.470 0.001 0.000 0.304 41 S C -1.298 173.556 174.600 0.424 0.000 1.099 41 S CA -0.519 57.811 58.200 0.217 0.000 1.003 41 S CB 1.754 65.050 63.200 0.160 0.000 1.092 41 S HN 1.208 nan 8.310 nan 0.000 0.525 42 H N -1.776 117.450 119.070 0.261 0.000 3.012 42 H HA 0.485 5.042 4.556 0.001 0.000 0.367 42 H C -3.197 172.244 175.328 0.189 0.000 1.211 42 H CA -1.827 54.397 56.048 0.293 0.000 1.139 42 H CB 0.507 30.550 29.762 0.468 0.000 1.838 42 H HN 0.288 nan 8.280 nan 0.000 0.550 43 P HA -0.064 nan 4.420 nan 0.000 0.213 43 P C -0.099 177.230 177.300 0.048 0.000 1.176 43 P CA 2.964 66.125 63.100 0.102 0.000 0.919 43 P CB 0.151 31.932 31.700 0.136 0.000 0.791 44 A N -2.368 120.468 122.820 0.027 0.000 2.612 44 A HA 0.442 4.763 4.320 0.001 0.000 0.293 44 A C -1.406 176.045 177.584 -0.221 0.000 1.075 44 A CA -0.660 51.348 52.037 -0.048 0.000 0.680 44 A CB 0.510 19.597 19.000 0.145 0.000 1.279 44 A HN -0.146 nan 8.150 nan 0.000 0.411 45 D N -0.188 119.973 120.400 -0.399 0.000 2.357 45 D HA 0.479 5.120 4.640 0.001 0.000 0.242 45 D C 0.143 175.876 176.300 -0.945 0.000 1.153 45 D CA 0.665 53.944 54.000 -1.200 0.000 0.918 45 D CB -0.126 40.210 40.800 -0.773 0.000 1.181 45 D HN 0.538 nan 8.370 nan 0.000 0.435 46 F N -1.598 117.366 119.950 -1.644 0.000 3.080 46 F HA -0.247 4.281 4.527 0.001 0.000 0.292 46 F C 0.471 176.016 175.800 -0.427 0.000 0.891 46 F CA 0.483 58.024 58.000 -0.765 0.000 1.086 46 F CB -2.044 36.662 39.000 -0.490 0.000 1.095 46 F HN 0.229 nan 8.300 nan 0.000 0.633 47 T N -2.542 111.872 114.554 -0.232 0.000 2.863 47 T HA 0.532 4.882 4.350 0.001 0.000 0.285 47 T C -1.182 173.540 174.700 0.037 0.000 1.009 47 T CA -1.601 60.460 62.100 -0.065 0.000 0.989 47 T CB 2.899 71.746 68.868 -0.035 0.000 1.004 47 T HN -0.156 nan 8.240 nan 0.000 0.455 48 P HA -0.131 nan 4.420 nan 0.000 0.213 48 P C 1.695 179.078 177.300 0.138 0.000 1.170 48 P CA 0.911 64.063 63.100 0.088 0.000 0.898 48 P CB -0.202 31.530 31.700 0.054 0.000 0.787 49 V N 0.856 120.847 119.914 0.128 0.000 2.287 49 V HA -0.229 3.892 4.120 0.001 0.000 0.248 49 V C 2.805 179.033 176.094 0.223 0.000 1.053 49 V CA 2.579 64.969 62.300 0.150 0.000 1.027 49 V CB -1.709 30.194 31.823 0.134 0.000 0.646 49 V HN 0.174 nan 8.190 nan 0.000 0.447 50 S N -0.399 115.469 115.700 0.280 0.000 2.400 50 S HA -0.218 4.253 4.470 0.001 0.000 0.232 50 S C 2.042 176.967 174.600 0.541 0.000 1.025 50 S CA 1.934 60.395 58.200 0.434 0.000 0.993 50 S CB -0.458 62.986 63.200 0.407 0.000 0.808 50 S HN 0.704 nan 8.310 nan 0.000 0.478 51 T N 2.141 116.973 114.554 0.464 0.000 2.737 51 T HA -0.110 4.240 4.350 0.001 0.000 0.265 51 T C 2.450 177.308 174.700 0.264 0.000 1.038 51 T CA 1.801 64.127 62.100 0.378 0.000 1.144 51 T CB -0.821 68.248 68.868 0.334 0.000 0.866 51 T HN 0.776 nan 8.240 nan 0.000 0.434 52 T N 0.939 115.628 114.554 0.226 0.000 2.803 52 T HA -0.102 4.249 4.350 0.001 0.000 0.269 52 T C 1.718 176.503 174.700 0.142 0.000 1.052 52 T CA 1.300 63.496 62.100 0.161 0.000 1.136 52 T CB -0.365 68.575 68.868 0.120 0.000 0.864 52 T HN 0.476 nan 8.240 nan 0.000 0.467 53 E N 0.100 120.419 120.200 0.198 0.000 2.072 53 E HA 0.041 4.392 4.350 0.001 0.000 0.190 53 E C 1.816 178.541 176.600 0.208 0.000 0.982 53 E CA 0.889 57.367 56.400 0.129 0.000 0.803 53 E CB -0.260 29.549 29.700 0.181 0.000 0.755 53 E HN 0.498 nan 8.360 nan 0.000 0.453 54 F N 0.597 120.657 119.950 0.184 0.000 2.171 54 F HA -0.189 4.339 4.527 0.001 0.000 0.300 54 F C 2.242 178.135 175.800 0.155 0.000 1.090 54 F CA 0.762 58.898 58.000 0.227 0.000 1.293 54 F CB -0.370 38.579 39.000 -0.085 0.000 1.013 54 F HN -0.117 nan 8.300 nan 0.000 0.486 55 V N -1.545 118.503 119.914 0.222 0.000 2.358 55 V HA -0.264 3.857 4.120 0.001 0.000 0.246 55 V C 2.489 178.644 176.094 0.103 0.000 1.047 55 V CA 1.940 64.318 62.300 0.130 0.000 1.035 55 V CB -0.816 31.069 31.823 0.103 0.000 0.658 55 V HN 0.378 nan 8.190 nan 0.000 0.452 56 S N -0.602 115.123 115.700 0.041 0.000 2.368 56 S HA -0.162 4.309 4.470 0.001 0.000 0.225 56 S C 1.894 176.453 174.600 -0.069 0.000 1.030 56 S CA 1.619 59.778 58.200 -0.069 0.000 0.999 56 S CB -0.414 62.661 63.200 -0.209 0.000 0.844 56 S HN 0.531 nan 8.310 nan 0.000 0.459 57 F N 1.596 121.517 119.950 -0.048 0.000 2.171 57 F HA -0.000 4.528 4.527 0.001 0.000 0.300 57 F C 2.576 178.477 175.800 0.168 0.000 1.090 57 F CA 0.873 58.827 58.000 -0.076 0.000 1.293 57 F CB -0.388 38.368 39.000 -0.406 0.000 1.013 57 F HN 0.297 nan 8.300 nan 0.000 0.486 58 A N -0.008 123.068 122.820 0.426 0.000 1.969 58 A HA -0.134 4.187 4.320 0.001 0.000 0.218 58 A C 2.184 179.924 177.584 0.261 0.000 1.169 58 A CA 1.075 53.314 52.037 0.337 0.000 0.635 58 A CB -0.343 18.750 19.000 0.155 0.000 0.810 58 A HN 0.143 nan 8.150 nan 0.000 0.445 59 R N -0.173 120.440 120.500 0.188 0.000 2.148 59 R HA 0.028 4.368 4.340 0.001 0.000 0.223 59 R C 1.324 177.723 176.300 0.165 0.000 1.088 59 R CA 0.970 57.154 56.100 0.140 0.000 0.985 59 R CB -0.435 29.911 30.300 0.078 0.000 0.880 59 R HN 0.543 nan 8.270 nan 0.000 0.451 60 R N -0.400 120.227 120.500 0.212 0.000 2.359 60 R HA 0.078 4.418 4.340 0.001 0.000 0.231 60 R C 1.158 177.696 176.300 0.396 0.000 0.913 60 R CA -0.239 55.989 56.100 0.212 0.000 1.075 60 R CB -0.071 30.319 30.300 0.150 0.000 1.087 60 R HN 0.098 nan 8.270 nan 0.000 0.515 61 Y N 3.057 123.525 120.300 0.280 0.000 2.081 61 Y HA -0.313 4.237 4.550 0.001 0.000 0.280 61 Y C 2.095 178.139 175.900 0.240 0.000 1.163 61 Y CA 2.215 60.493 58.100 0.296 0.000 1.135 61 Y CB -0.077 38.537 38.460 0.256 0.000 0.970 61 Y HN 0.165 nan 8.280 nan 0.000 0.498 62 E N -1.301 118.973 120.200 0.123 0.000 2.204 62 E HA -0.214 4.137 4.350 0.001 0.000 0.195 62 E C 1.574 178.154 176.600 -0.033 0.000 0.990 62 E CA 1.361 57.748 56.400 -0.022 0.000 0.821 62 E CB -0.415 29.314 29.700 0.048 0.000 0.750 62 E HN 0.448 nan 8.360 nan 0.000 0.477 63 D N 0.619 121.016 120.400 -0.005 0.000 2.097 63 D HA -0.102 4.539 4.640 0.001 0.000 0.197 63 D C 1.692 177.878 176.300 -0.191 0.000 0.984 63 D CA 0.910 54.851 54.000 -0.099 0.000 0.826 63 D CB -0.328 40.360 40.800 -0.187 0.000 0.973 63 D HN 0.209 nan 8.370 nan 0.000 0.460 64 F N 1.287 121.166 119.950 -0.118 0.000 2.234 64 F HA -0.122 4.405 4.527 0.001 0.000 0.299 64 F C 2.667 178.366 175.800 -0.167 0.000 1.087 64 F CA 0.754 58.672 58.000 -0.138 0.000 1.340 64 F CB -0.088 38.851 39.000 -0.101 0.000 1.031 64 F HN -0.109 nan 8.300 nan 0.000 0.500 65 Q N 0.226 119.980 119.800 -0.076 0.000 2.050 65 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 65 Q C 2.361 178.318 176.000 -0.072 0.000 0.980 65 Q CA 1.377 57.091 55.803 -0.148 0.000 0.840 65 Q CB -0.564 28.012 28.738 -0.270 0.000 0.898 65 Q HN 0.398 nan 8.270 nan 0.000 0.424 66 R N 0.265 120.726 120.500 -0.065 0.000 2.159 66 R HA -0.076 4.265 4.340 0.001 0.000 0.237 66 R C 1.981 178.249 176.300 -0.053 0.000 1.131 66 R CA 0.766 56.838 56.100 -0.046 0.000 0.982 66 R CB -0.116 30.164 30.300 -0.035 0.000 0.868 66 R HN 0.213 nan 8.270 nan 0.000 0.453 67 L N -0.584 120.594 121.223 -0.075 0.000 2.592 67 L HA 0.215 4.555 4.340 0.001 0.000 0.227 67 L C 0.841 177.647 176.870 -0.107 0.000 1.127 67 L CA 0.133 54.903 54.840 -0.116 0.000 0.884 67 L CB 0.355 42.307 42.059 -0.177 0.000 1.065 67 L HN 0.334 nan 8.230 nan 0.000 0.457 68 G N 1.153 109.930 108.800 -0.037 0.000 2.272 68 G HA2 -0.224 3.737 3.960 0.001 0.000 0.280 68 G HA3 -0.224 3.737 3.960 0.001 0.000 0.280 68 G C -0.221 174.721 174.900 0.070 0.000 1.067 68 G CA 0.142 45.253 45.100 0.019 0.000 0.902 68 G HN 0.146 nan 8.290 nan 0.000 0.500 69 V N 0.107 120.066 119.914 0.075 0.000 2.540 69 V HA 0.590 4.711 4.120 0.001 0.000 0.302 69 V C -0.253 175.907 176.094 0.110 0.000 1.035 69 V CA -1.124 61.264 62.300 0.147 0.000 0.873 69 V CB 2.022 33.971 31.823 0.210 0.000 0.992 69 V HN 0.306 nan 8.190 nan 0.000 0.428 70 D N 2.745 123.186 120.400 0.068 0.000 2.272 70 D HA 0.674 5.315 4.640 0.001 0.000 0.247 70 D C -0.848 175.362 176.300 -0.150 0.000 0.990 70 D CA -0.260 53.754 54.000 0.024 0.000 0.931 70 D CB 2.242 43.113 40.800 0.118 0.000 1.195 70 D HN 0.330 nan 8.370 nan 0.000 0.477 71 L N 1.936 123.062 121.223 -0.162 0.000 2.346 71 L HA 0.627 4.968 4.340 0.001 0.000 0.274 71 L C -0.279 176.378 176.870 -0.356 0.000 1.007 71 L CA -0.838 53.726 54.840 -0.460 0.000 0.818 71 L CB 2.319 43.818 42.059 -0.934 0.000 1.284 71 L HN 0.245 nan 8.230 nan 0.000 0.424 72 I N 0.912 121.231 120.570 -0.417 0.000 2.649 72 I HA 0.543 4.714 4.170 0.001 0.000 0.289 72 I C -0.152 175.618 176.117 -0.578 0.000 1.222 72 I CA -0.160 60.956 61.300 -0.308 0.000 1.046 72 I CB 1.867 39.747 38.000 -0.199 0.000 1.272 72 I HN 0.641 nan 8.210 nan 0.000 0.425 73 G N 5.906 114.384 108.800 -0.537 0.000 2.535 73 G HA2 0.672 4.633 3.960 0.001 0.000 0.303 73 G HA3 0.672 4.633 3.960 0.001 0.000 0.303 73 G C -1.595 173.130 174.900 -0.292 0.000 1.237 73 G CA -0.477 44.151 45.100 -0.786 0.000 0.986 73 G HN 0.579 nan 8.290 nan 0.000 0.494 74 L N 0.164 121.313 121.223 -0.124 0.000 2.641 74 L HA 0.650 4.991 4.340 0.001 0.000 0.261 74 L C -0.321 176.530 176.870 -0.032 0.000 0.926 74 L CA -0.324 54.506 54.840 -0.016 0.000 0.917 74 L CB 1.709 43.748 42.059 -0.033 0.000 1.361 74 L HN 1.020 nan 8.230 nan 0.000 0.417 75 S N 2.392 118.068 115.700 -0.039 0.000 2.625 75 S HA 0.583 5.054 4.470 0.001 0.000 0.271 75 S C 0.456 175.026 174.600 -0.051 0.000 1.161 75 S CA -0.104 57.979 58.200 -0.195 0.000 0.820 75 S CB 1.296 64.226 63.200 -0.450 0.000 1.137 75 S HN 1.545 nan 8.310 nan 0.000 0.470 76 V N -1.406 118.431 119.914 -0.129 0.000 3.573 76 V HA 0.255 4.375 4.120 0.001 0.000 0.270 76 V C 0.311 176.336 176.094 -0.115 0.000 1.221 76 V CA 0.320 62.544 62.300 -0.126 0.000 1.163 76 V CB -1.257 30.442 31.823 -0.207 0.000 0.847 76 V HN 0.753 nan 8.190 nan 0.000 0.468 77 D N 2.219 122.572 120.400 -0.079 0.000 2.360 77 D HA 0.271 4.912 4.640 0.001 0.000 0.242 77 D C 0.660 176.808 176.300 -0.255 0.000 1.184 77 D CA 0.788 54.729 54.000 -0.098 0.000 0.930 77 D CB 1.678 42.469 40.800 -0.015 0.000 1.161 77 D HN 0.584 nan 8.370 nan 0.000 0.447 78 S N -0.860 114.708 115.700 -0.219 0.000 2.645 78 S HA 0.109 4.580 4.470 0.001 0.000 0.266 78 S C 1.598 175.885 174.600 -0.522 0.000 1.258 78 S CA -0.547 57.504 58.200 -0.248 0.000 0.990 78 S CB 1.135 64.359 63.200 0.040 0.000 0.967 78 S HN 0.339 nan 8.310 nan 0.000 0.556 79 V N -1.289 118.335 119.914 -0.482 0.000 2.490 79 V HA -0.099 4.021 4.120 0.001 0.000 0.250 79 V C 1.910 177.800 176.094 -0.341 0.000 1.061 79 V CA 1.556 63.576 62.300 -0.466 0.000 1.064 79 V CB -1.740 29.798 31.823 -0.475 0.000 0.670 79 V HN 0.797 nan 8.190 nan 0.000 0.461 80 F N 1.671 121.598 119.950 -0.038 0.000 2.134 80 F HA -0.099 4.428 4.527 0.001 0.000 0.299 80 F C 2.812 178.671 175.800 0.099 0.000 1.097 80 F CA 1.930 59.952 58.000 0.036 0.000 1.264 80 F CB -0.938 38.076 39.000 0.025 0.000 1.001 80 F HN 0.089 nan 8.300 nan 0.000 0.479 81 S N -1.097 114.748 115.700 0.242 0.000 2.355 81 S HA -0.192 4.279 4.470 0.001 0.000 0.222 81 S C 1.759 176.548 174.600 0.315 0.000 1.031 81 S CA 1.180 59.562 58.200 0.303 0.000 0.993 81 S CB -0.503 62.834 63.200 0.229 0.000 0.859 81 S HN 0.341 nan 8.310 nan 0.000 0.453 82 H N 1.707 120.857 119.070 0.133 0.000 2.265 82 H HA -0.082 4.474 4.556 0.001 0.000 0.293 82 H C 2.133 177.527 175.328 0.111 0.000 1.089 82 H CA 1.503 57.628 56.048 0.129 0.000 1.244 82 H CB -0.937 28.866 29.762 0.068 0.000 1.355 82 H HN 0.335 nan 8.280 nan 0.000 0.485 83 I N 0.359 121.067 120.570 0.229 0.000 2.163 83 I HA -0.261 3.909 4.170 0.001 0.000 0.243 83 I C 2.320 178.548 176.117 0.185 0.000 1.085 83 I CA 1.201 62.593 61.300 0.154 0.000 1.347 83 I CB -0.212 37.858 38.000 0.115 0.000 1.044 83 I HN 0.133 nan 8.210 nan 0.000 0.408 84 K N -0.069 120.493 120.400 0.270 0.000 2.097 84 K HA -0.231 4.089 4.320 0.001 0.000 0.206 84 K C 1.750 178.586 176.600 0.393 0.000 1.049 84 K CA 1.313 57.816 56.287 0.360 0.000 0.933 84 K CB -0.694 32.089 32.500 0.471 0.000 0.717 84 K HN 0.420 nan 8.250 nan 0.000 0.442 85 W N 2.577 123.822 121.300 -0.092 0.000 2.355 85 W HA -0.134 4.526 4.660 0.001 0.000 0.309 85 W C 1.782 178.201 176.519 -0.167 0.000 1.206 85 W CA 1.339 58.342 57.345 -0.569 0.000 1.284 85 W CB -0.312 28.610 29.460 -0.898 0.000 1.145 85 W HN 0.008 nan 8.180 nan 0.000 0.502 86 K N -0.057 120.268 120.400 -0.127 0.000 2.103 86 K HA -0.213 4.107 4.320 0.001 0.000 0.207 86 K C 1.930 178.490 176.600 -0.068 0.000 1.048 86 K CA 1.914 58.063 56.287 -0.230 0.000 0.930 86 K CB -0.319 32.085 32.500 -0.160 0.000 0.716 86 K HN 0.234 nan 8.250 nan 0.000 0.444 87 E N -0.488 119.752 120.200 0.066 0.000 2.077 87 E HA -0.219 4.132 4.350 0.001 0.000 0.193 87 E C 1.664 178.361 176.600 0.162 0.000 0.989 87 E CA 1.102 57.564 56.400 0.103 0.000 0.800 87 E CB -0.107 29.690 29.700 0.161 0.000 0.746 87 E HN 0.403 nan 8.360 nan 0.000 0.452 88 W N 1.172 122.543 121.300 0.117 0.000 2.381 88 W HA -0.184 4.477 4.660 0.001 0.000 0.301 88 W C 1.722 178.339 176.519 0.163 0.000 1.205 88 W CA 0.936 58.437 57.345 0.260 0.000 1.285 88 W CB 0.077 29.764 29.460 0.378 0.000 1.133 88 W HN -0.013 nan 8.180 nan 0.000 0.521 89 I N 0.675 121.424 120.570 0.298 0.000 2.179 89 I HA -0.273 3.898 4.170 0.001 0.000 0.242 89 I C 2.281 178.362 176.117 -0.060 0.000 1.088 89 I CA 2.046 63.415 61.300 0.115 0.000 1.357 89 I CB -1.754 36.170 38.000 -0.127 0.000 1.051 89 I HN 0.200 nan 8.210 nan 0.000 0.409 90 E N 0.950 121.101 120.200 -0.083 0.000 2.106 90 E HA -0.243 4.108 4.350 0.001 0.000 0.192 90 E C 2.447 178.955 176.600 -0.154 0.000 0.984 90 E CA 0.991 57.329 56.400 -0.103 0.000 0.806 90 E CB 0.063 29.711 29.700 -0.087 0.000 0.750 90 E HN 0.307 nan 8.360 nan 0.000 0.458 91 R N -0.860 119.512 120.500 -0.212 0.000 2.075 91 R HA -0.076 4.264 4.340 0.001 0.000 0.226 91 R C 2.105 178.069 176.300 -0.559 0.000 1.114 91 R CA 1.274 57.158 56.100 -0.360 0.000 0.972 91 R CB 0.027 30.088 30.300 -0.397 0.000 0.869 91 R HN 0.337 nan 8.270 nan 0.000 0.437 92 H N -0.902 117.832 119.070 -0.560 0.000 2.516 92 H HA 0.085 4.641 4.556 0.001 0.000 0.284 92 H C 1.618 176.722 175.328 -0.374 0.000 0.999 92 H CA 0.691 56.351 56.048 -0.646 0.000 1.303 92 H CB 0.731 29.627 29.762 -1.442 0.000 1.452 92 H HN 0.163 nan 8.280 nan 0.000 0.530 93 I N -0.645 119.823 120.570 -0.171 0.000 3.708 93 I HA 0.136 4.307 4.170 0.001 0.000 0.302 93 I C 1.546 177.634 176.117 -0.049 0.000 1.255 93 I CA 0.902 62.179 61.300 -0.038 0.000 1.362 93 I CB -0.434 37.595 38.000 0.047 0.000 1.100 93 I HN 0.294 nan 8.210 nan 0.000 0.434 94 G N 1.774 110.520 108.800 -0.089 0.000 2.136 94 G HA2 -0.199 3.762 3.960 0.001 0.000 0.242 94 G HA3 -0.199 3.762 3.960 0.001 0.000 0.242 94 G C 0.150 175.021 174.900 -0.049 0.000 0.989 94 G CA 0.227 45.282 45.100 -0.075 0.000 0.682 94 G HN 0.189 nan 8.290 nan 0.000 0.522 95 V N 0.519 120.405 119.914 -0.046 0.000 2.495 95 V HA 0.606 4.727 4.120 0.001 0.000 0.298 95 V C 0.630 176.686 176.094 -0.064 0.000 1.031 95 V CA -0.963 61.316 62.300 -0.034 0.000 0.871 95 V CB 1.795 33.614 31.823 -0.006 0.000 0.988 95 V HN 0.407 nan 8.190 nan 0.000 0.432 96 R N 4.463 124.924 120.500 -0.066 0.000 2.312 96 R HA 0.496 4.837 4.340 0.001 0.000 0.311 96 R C -0.942 175.264 176.300 -0.157 0.000 1.004 96 R CA -0.738 55.300 56.100 -0.103 0.000 0.902 96 R CB 0.878 31.129 30.300 -0.080 0.000 1.073 96 R HN 0.529 nan 8.270 nan 0.000 0.457 97 I N 8.039 128.463 120.570 -0.243 0.000 2.322 97 I HA 0.174 4.344 4.170 0.001 0.000 0.292 97 I C -1.348 174.495 176.117 -0.457 0.000 1.060 97 I CA -2.655 58.382 61.300 -0.438 0.000 1.309 97 I CB 1.044 38.723 38.000 -0.535 0.000 1.415 97 I HN 0.587 nan 8.210 nan 0.000 0.492 98 P HA 0.023 nan 4.420 nan 0.000 0.245 98 P C 0.077 177.237 177.300 -0.233 0.000 1.203 98 P CA 0.429 63.315 63.100 -0.358 0.000 0.792 98 P CB 0.203 31.618 31.700 -0.475 0.000 0.997 99 F N 0.684 120.493 119.950 -0.235 0.000 2.450 99 F HA 0.792 5.319 4.527 0.001 0.000 0.328 99 F C -2.647 172.947 175.800 -0.343 0.000 1.068 99 F CA -3.798 54.096 58.000 -0.176 0.000 1.007 99 F CB -0.544 38.350 39.000 -0.178 0.000 1.251 99 F HN -0.313 nan 8.300 nan 0.000 0.492 100 P HA 0.312 nan 4.420 nan 0.000 0.277 100 P C -1.030 176.163 177.300 -0.179 0.000 1.240 100 P CA -0.032 62.649 63.100 -0.699 0.000 0.798 100 P CB 1.881 33.207 31.700 -0.624 0.000 0.979 101 I N 2.686 123.158 120.570 -0.164 0.000 2.465 101 I HA 0.335 4.506 4.170 0.001 0.000 0.291 101 I C 0.580 176.690 176.117 -0.011 0.000 1.014 101 I CA -0.891 60.346 61.300 -0.106 0.000 1.093 101 I CB 1.211 39.009 38.000 -0.337 0.000 1.267 101 I HN 0.242 nan 8.210 nan 0.000 0.431 102 I N 4.714 125.291 120.570 0.012 0.000 2.474 102 I HA 0.454 4.625 4.170 0.001 0.000 0.287 102 I C 0.424 176.706 176.117 0.275 0.000 1.048 102 I CA -0.393 60.956 61.300 0.081 0.000 1.383 102 I CB 1.082 39.092 38.000 0.017 0.000 1.412 102 I HN 0.676 nan 8.210 nan 0.000 0.531 103 A N 4.292 127.221 122.820 0.183 0.000 2.273 103 A HA 0.323 4.644 4.320 0.001 0.000 0.320 103 A C -0.337 177.249 177.584 0.003 0.000 1.358 103 A CA -0.356 51.718 52.037 0.062 0.000 0.910 103 A CB 0.176 19.071 19.000 -0.175 0.000 1.159 103 A HN 0.720 nan 8.150 nan 0.000 0.526 104 D N 3.417 123.821 120.400 0.006 0.000 3.088 104 D HA 0.347 4.988 4.640 0.001 0.000 0.310 104 D C -2.578 173.698 176.300 -0.040 0.000 1.351 104 D CA -1.742 52.248 54.000 -0.017 0.000 0.921 104 D CB 0.363 41.159 40.800 -0.007 0.000 1.045 104 D HN 0.230 nan 8.370 nan 0.000 0.504 105 P HA 0.055 nan 4.420 nan 0.000 0.270 105 P C 0.086 177.363 177.300 -0.039 0.000 1.223 105 P CA 0.159 63.227 63.100 -0.053 0.000 0.785 105 P CB 0.678 32.353 31.700 -0.042 0.000 0.923 106 Q N 0.503 120.279 119.800 -0.040 0.000 2.282 106 Q HA -0.203 4.138 4.340 0.001 0.000 0.182 106 Q C 1.099 177.084 176.000 -0.024 0.000 0.609 106 Q CA 1.679 57.466 55.803 -0.027 0.000 1.397 106 Q CB -2.839 25.887 28.738 -0.019 0.000 1.458 106 Q HN 0.966 nan 8.270 nan 0.000 0.852 107 G N -0.039 108.743 108.800 -0.031 0.000 2.361 107 G HA2 -0.399 3.562 3.960 0.001 0.000 0.294 107 G HA3 -0.399 3.562 3.960 0.001 0.000 0.294 107 G C 0.864 175.759 174.900 -0.009 0.000 1.004 107 G CA 1.474 46.562 45.100 -0.020 0.000 0.870 107 G HN 0.445 nan 8.290 nan 0.000 0.510 108 T N -0.462 114.084 114.554 -0.013 0.000 2.708 108 T HA -0.120 4.230 4.350 0.001 0.000 0.266 108 T C 2.626 177.316 174.700 -0.016 0.000 1.037 108 T CA 1.664 63.756 62.100 -0.013 0.000 1.146 108 T CB -0.105 68.753 68.868 -0.016 0.000 0.865 108 T HN 0.303 nan 8.240 nan 0.000 0.435 109 V N 1.708 121.612 119.914 -0.016 0.000 2.358 109 V HA -0.104 4.017 4.120 0.001 0.000 0.246 109 V C 2.903 178.987 176.094 -0.016 0.000 1.047 109 V CA 1.481 63.767 62.300 -0.023 0.000 1.035 109 V CB -1.277 30.540 31.823 -0.010 0.000 0.658 109 V HN 0.512 nan 8.190 nan 0.000 0.452 110 A N 0.075 122.900 122.820 0.009 0.000 1.908 110 A HA -0.257 4.064 4.320 0.001 0.000 0.218 110 A C 2.413 180.035 177.584 0.063 0.000 1.181 110 A CA 2.054 54.118 52.037 0.046 0.000 0.627 110 A CB -0.507 18.520 19.000 0.044 0.000 0.818 110 A HN 0.495 nan 8.150 nan 0.000 0.445 111 R N -1.439 119.083 120.500 0.036 0.000 2.075 111 R HA -0.088 4.252 4.340 0.001 0.000 0.232 111 R C 2.428 178.742 176.300 0.023 0.000 1.126 111 R CA 1.448 57.570 56.100 0.037 0.000 0.963 111 R CB -0.233 30.078 30.300 0.018 0.000 0.858 111 R HN 0.447 nan 8.270 nan 0.000 0.435 112 R N 0.949 121.442 120.500 -0.012 0.000 2.193 112 R HA -0.054 4.287 4.340 0.001 0.000 0.229 112 R C 1.333 177.600 176.300 -0.056 0.000 1.110 112 R CA 1.276 57.347 56.100 -0.049 0.000 0.988 112 R CB -0.080 30.167 30.300 -0.089 0.000 0.871 112 R HN 0.218 nan 8.270 nan 0.000 0.458 113 L N -1.384 119.830 121.223 -0.015 0.000 2.693 113 L HA 0.366 4.706 4.340 0.001 0.000 0.235 113 L C 0.866 177.917 176.870 0.302 0.000 1.127 113 L CA 0.200 55.070 54.840 0.049 0.000 0.914 113 L CB 0.397 42.380 42.059 -0.127 0.000 1.193 113 L HN 0.432 nan 8.230 nan 0.000 0.502 114 G N 1.051 109.981 108.800 0.217 0.000 2.221 114 G HA2 -0.286 3.675 3.960 0.001 0.000 0.265 114 G HA3 -0.286 3.675 3.960 0.001 0.000 0.265 114 G C 0.700 175.856 174.900 0.425 0.000 1.041 114 G CA 0.337 45.588 45.100 0.251 0.000 0.807 114 G HN 0.364 nan 8.290 nan 0.000 0.502 115 L N -1.130 120.320 121.223 0.377 0.000 2.492 115 L HA 0.271 4.611 4.340 0.001 0.000 0.223 115 L C 1.446 178.479 176.870 0.271 0.000 1.132 115 L CA 0.315 55.371 54.840 0.361 0.000 0.850 115 L CB 0.018 42.241 42.059 0.273 0.000 0.966 115 L HN 0.259 nan 8.230 nan 0.000 0.454 116 L N 0.269 121.665 121.223 0.289 0.000 2.261 116 L HA 0.261 4.601 4.340 0.001 0.000 0.289 116 L C 0.060 177.147 176.870 0.360 0.000 1.059 116 L CA -0.067 54.916 54.840 0.239 0.000 0.816 116 L CB 0.394 42.536 42.059 0.139 0.000 1.191 116 L HN 0.139 nan 8.230 nan 0.000 0.431 117 H N 1.190 120.298 119.070 0.063 0.000 2.810 117 H HA 0.336 4.893 4.556 0.001 0.000 0.316 117 H C 0.759 176.104 175.328 0.029 0.000 1.426 117 H CA -0.687 55.380 56.048 0.031 0.000 1.413 117 H CB 1.744 31.523 29.762 0.027 0.000 1.874 117 H HN 0.648 nan 8.280 nan 0.000 0.737 118 A N 0.383 123.285 122.820 0.136 0.000 2.076 118 A HA -0.174 4.146 4.320 0.001 0.000 0.220 118 A C 1.882 179.514 177.584 0.079 0.000 1.160 118 A CA 1.503 53.584 52.037 0.074 0.000 0.653 118 A CB -0.555 18.466 19.000 0.036 0.000 0.801 118 A HN 0.758 nan 8.150 nan 0.000 0.455 119 E N -0.439 119.825 120.200 0.105 0.000 2.058 119 E HA -0.089 4.262 4.350 0.001 0.000 0.194 119 E C 0.577 177.215 176.600 0.063 0.000 0.997 119 E CA 1.196 57.642 56.400 0.076 0.000 0.801 119 E CB -0.005 29.742 29.700 0.079 0.000 0.746 119 E HN 0.454 nan 8.360 nan 0.000 0.450 120 S N -2.192 113.559 115.700 0.085 0.000 2.572 120 S HA 0.485 4.956 4.470 0.001 0.000 0.274 120 S C -0.196 174.465 174.600 0.101 0.000 1.150 120 S CA -0.215 58.035 58.200 0.084 0.000 0.944 120 S CB 1.784 65.039 63.200 0.092 0.000 1.071 120 S HN 0.113 nan 8.310 nan 0.000 0.479 121 A N 3.115 125.987 122.820 0.086 0.000 2.178 121 A HA 0.183 4.504 4.320 0.001 0.000 0.211 121 A C 1.848 179.483 177.584 0.085 0.000 1.157 121 A CA 1.430 53.512 52.037 0.075 0.000 0.780 121 A CB -0.550 18.482 19.000 0.052 0.000 0.828 121 A HN 0.843 nan 8.150 nan 0.000 0.476 122 T N -1.891 112.745 114.554 0.136 0.000 3.038 122 T HA 0.185 4.536 4.350 0.001 0.000 0.244 122 T C 0.226 174.984 174.700 0.097 0.000 1.016 122 T CA 0.285 62.476 62.100 0.151 0.000 1.098 122 T CB -0.106 68.913 68.868 0.252 0.000 0.954 122 T HN 0.471 nan 8.240 nan 0.000 0.469 123 H N 1.468 120.545 119.070 0.011 0.000 2.529 123 H HA 0.524 5.081 4.556 0.001 0.000 0.348 123 H C 0.310 175.649 175.328 0.019 0.000 1.152 123 H CA -0.476 55.573 56.048 0.001 0.000 1.202 123 H CB 1.546 31.303 29.762 -0.008 0.000 1.562 123 H HN 0.217 nan 8.280 nan 0.000 0.515 124 T N -0.867 113.744 114.554 0.095 0.000 2.868 124 T HA 0.333 4.683 4.350 0.001 0.000 0.292 124 T C 0.690 175.447 174.700 0.095 0.000 1.028 124 T CA -0.659 61.494 62.100 0.088 0.000 1.059 124 T CB 0.975 69.885 68.868 0.070 0.000 0.991 124 T HN 0.302 nan 8.240 nan 0.000 0.531 125 V N 1.533 121.480 119.914 0.055 0.000 3.653 125 V HA 0.388 4.509 4.120 0.001 0.000 0.282 125 V C 0.783 176.953 176.094 0.127 0.000 0.993 125 V CA -0.899 61.422 62.300 0.036 0.000 0.986 125 V CB 0.807 32.521 31.823 -0.181 0.000 1.249 125 V HN 0.961 nan 8.190 nan 0.000 0.423 126 R N 1.472 122.073 120.500 0.167 0.000 3.171 126 R HA 0.377 4.718 4.340 0.001 0.000 0.241 126 R C 0.155 176.567 176.300 0.187 0.000 1.421 126 R CA 0.070 56.304 56.100 0.223 0.000 1.444 126 R CB 0.264 30.709 30.300 0.241 0.000 1.247 126 R HN 0.810 nan 8.270 nan 0.000 0.636 127 G N 0.393 109.287 108.800 0.158 0.000 2.476 127 G HA2 0.421 4.382 3.960 0.001 0.000 0.286 127 G HA3 0.421 4.382 3.960 0.001 0.000 0.286 127 G C -0.934 173.995 174.900 0.048 0.000 1.177 127 G CA -0.333 44.755 45.100 -0.020 0.000 0.870 127 G HN 0.277 nan 8.290 nan 0.000 0.528 128 V N 0.785 120.586 119.914 -0.189 0.000 2.655 128 V HA 0.723 4.844 4.120 0.001 0.000 0.301 128 V C -1.798 174.158 176.094 -0.231 0.000 1.082 128 V CA -1.087 61.204 62.300 -0.016 0.000 0.899 128 V CB 1.174 33.001 31.823 0.008 0.000 1.014 128 V HN 0.518 nan 8.190 nan 0.000 0.429 129 F N 6.552 126.490 119.950 -0.020 0.000 2.444 129 F HA 0.649 5.177 4.527 0.001 0.000 0.342 129 F C 0.302 176.034 175.800 -0.113 0.000 1.121 129 F CA -0.830 57.154 58.000 -0.028 0.000 0.997 129 F CB 1.898 40.951 39.000 0.089 0.000 1.130 129 F HN 0.339 nan 8.300 nan 0.000 0.454 130 I N 4.579 125.164 120.570 0.024 0.000 2.321 130 I HA 0.426 4.597 4.170 0.001 0.000 0.291 130 I C -0.896 175.110 176.117 -0.185 0.000 0.998 130 I CA -0.800 60.478 61.300 -0.036 0.000 1.227 130 I CB 1.324 39.376 38.000 0.088 0.000 1.368 130 I HN 0.191 nan 8.210 nan 0.000 0.466 131 V N 5.232 124.855 119.914 -0.484 0.000 2.444 131 V HA 0.188 4.308 4.120 0.001 0.000 0.294 131 V C -0.297 175.299 176.094 -0.829 0.000 1.022 131 V CA -0.867 61.009 62.300 -0.706 0.000 0.850 131 V CB 1.797 32.849 31.823 -1.285 0.000 0.992 131 V HN 0.797 nan 8.190 nan 0.000 0.426 132 D N 4.251 124.005 120.400 -1.076 0.000 2.384 132 D HA 0.302 4.942 4.640 0.001 0.000 0.244 132 D C 1.225 176.973 176.300 -0.920 0.000 1.251 132 D CA 0.045 52.934 54.000 -1.851 0.000 0.961 132 D CB 1.128 40.942 40.800 -1.644 0.000 1.116 132 D HN 0.556 nan 8.370 nan 0.000 0.484 133 A N -0.068 122.296 122.820 -0.760 0.000 2.259 133 A HA -0.113 4.208 4.320 0.001 0.000 0.212 133 A C 1.799 179.327 177.584 -0.094 0.000 1.178 133 A CA 0.773 52.716 52.037 -0.157 0.000 0.734 133 A CB -0.672 18.374 19.000 0.077 0.000 0.774 133 A HN 0.529 nan 8.150 nan 0.000 0.481 134 R N -1.892 118.505 120.500 -0.172 0.000 2.334 134 R HA 0.270 4.610 4.340 0.001 0.000 0.212 134 R C 1.248 177.521 176.300 -0.044 0.000 0.897 134 R CA 0.615 56.666 56.100 -0.081 0.000 1.056 134 R CB 0.259 30.505 30.300 -0.091 0.000 1.046 134 R HN 0.616 nan 8.270 nan 0.000 0.513 135 G N 0.678 109.437 108.800 -0.068 0.000 2.132 135 G HA2 -0.229 3.732 3.960 0.001 0.000 0.234 135 G HA3 -0.229 3.732 3.960 0.001 0.000 0.234 135 G C -0.077 174.829 174.900 0.010 0.000 0.989 135 G CA -0.047 45.072 45.100 0.032 0.000 0.676 135 G HN 0.115 nan 8.290 nan 0.000 0.522 136 V N 1.656 121.506 119.914 -0.107 0.000 2.439 136 V HA 0.482 4.603 4.120 0.001 0.000 0.282 136 V C 1.147 177.166 176.094 -0.125 0.000 1.039 136 V CA -0.800 61.451 62.300 -0.082 0.000 0.913 136 V CB 1.631 33.393 31.823 -0.101 0.000 0.983 136 V HN 0.314 nan 8.190 nan 0.000 0.460 137 I N 6.232 126.800 120.570 -0.003 0.000 2.587 137 I HA 0.143 4.314 4.170 0.001 0.000 0.284 137 I C 1.272 177.375 176.117 -0.024 0.000 1.134 137 I CA 0.068 61.387 61.300 0.032 0.000 1.410 137 I CB 0.460 38.565 38.000 0.175 0.000 1.392 137 I HN 0.622 nan 8.210 nan 0.000 0.545 138 R N 3.425 123.888 120.500 -0.062 0.000 2.250 138 R HA 0.289 4.630 4.340 0.001 0.000 0.194 138 R C -0.084 176.226 176.300 0.018 0.000 0.927 138 R CA 0.376 56.456 56.100 -0.034 0.000 1.052 138 R CB 0.404 30.671 30.300 -0.055 0.000 1.055 138 R HN 0.550 nan 8.270 nan 0.000 0.537 139 T N 0.658 115.221 114.554 0.016 0.000 2.957 139 T HA 0.507 4.858 4.350 0.001 0.000 0.336 139 T C -0.978 173.679 174.700 -0.071 0.000 1.462 139 T CA -0.563 61.538 62.100 0.002 0.000 1.073 139 T CB 2.439 71.323 68.868 0.027 0.000 1.319 139 T HN -0.129 nan 8.240 nan 0.000 0.485 140 M N 2.977 122.505 119.600 -0.119 0.000 2.327 140 M HA 0.611 5.092 4.480 0.001 0.000 0.298 140 M C -1.535 174.607 176.300 -0.264 0.000 1.065 140 M CA -0.622 54.472 55.300 -0.342 0.000 0.916 140 M CB 2.066 34.473 32.600 -0.322 0.000 1.630 140 M HN 0.303 nan 8.290 nan 0.000 0.442 141 L N 2.941 123.922 121.223 -0.404 0.000 2.385 141 L HA 0.577 4.918 4.340 0.001 0.000 0.273 141 L C -1.637 175.064 176.870 -0.281 0.000 0.990 141 L CA -0.731 54.026 54.840 -0.139 0.000 0.821 141 L CB 1.783 43.889 42.059 0.079 0.000 1.279 141 L HN 0.606 nan 8.230 nan 0.000 0.412 142 Y N 1.907 122.270 120.300 0.104 0.000 2.555 142 Y HA 0.458 5.009 4.550 0.001 0.000 0.326 142 Y C -0.646 175.321 175.900 0.112 0.000 0.984 142 Y CA -0.577 57.585 58.100 0.103 0.000 1.298 142 Y CB 0.967 39.475 38.460 0.081 0.000 1.094 142 Y HN 0.319 nan 8.280 nan 0.000 0.500 143 Y N 4.728 125.092 120.300 0.106 0.000 2.376 143 Y HA 0.442 4.993 4.550 0.001 0.000 0.325 143 Y C -2.021 173.929 175.900 0.082 0.000 1.199 143 Y CA -2.668 55.485 58.100 0.087 0.000 1.206 143 Y CB 1.038 39.539 38.460 0.069 0.000 1.229 143 Y HN 0.335 nan 8.280 nan 0.000 0.480 144 P HA 0.075 nan 4.420 nan 0.000 0.278 144 P C 0.244 177.633 177.300 0.148 0.000 1.266 144 P CA -0.298 62.882 63.100 0.133 0.000 0.807 144 P CB 0.974 32.728 31.700 0.089 0.000 1.094 145 M N 0.464 120.130 119.600 0.110 0.000 2.117 145 M HA -0.138 4.343 4.480 0.001 0.000 0.262 145 M C 1.744 178.106 176.300 0.102 0.000 1.065 145 M CA 1.957 57.321 55.300 0.105 0.000 1.114 145 M CB -1.676 30.965 32.600 0.069 0.000 1.361 145 M HN 0.474 nan 8.290 nan 0.000 0.408 146 E N 0.273 120.525 120.200 0.087 0.000 2.427 146 E HA -0.007 4.344 4.350 0.001 0.000 0.196 146 E C 0.622 177.279 176.600 0.094 0.000 1.028 146 E CA 0.332 56.778 56.400 0.076 0.000 0.864 146 E CB -0.034 29.700 29.700 0.055 0.000 0.813 146 E HN 0.387 nan 8.360 nan 0.000 0.514 147 L N 1.521 122.822 121.223 0.130 0.000 2.349 147 L HA 0.543 4.883 4.340 0.001 0.000 0.278 147 L C -0.116 176.874 176.870 0.199 0.000 0.996 147 L CA -0.473 54.463 54.840 0.160 0.000 0.825 147 L CB 1.653 43.817 42.059 0.175 0.000 1.243 147 L HN 0.036 nan 8.230 nan 0.000 0.412 148 G N 4.394 113.272 108.800 0.131 0.000 2.503 148 G HA2 0.371 4.331 3.960 0.001 0.000 0.257 148 G HA3 0.371 4.331 3.960 0.001 0.000 0.257 148 G C -0.069 174.815 174.900 -0.026 0.000 1.214 148 G CA -0.491 44.647 45.100 0.063 0.000 0.839 148 G HN 0.709 nan 8.290 nan 0.000 0.559 149 R N -0.695 119.656 120.500 -0.249 0.000 2.649 149 R HA 0.324 4.665 4.340 0.001 0.000 0.270 149 R C -0.419 175.691 176.300 -0.315 0.000 1.105 149 R CA -0.668 55.097 56.100 -0.558 0.000 1.193 149 R CB 0.662 30.529 30.300 -0.722 0.000 1.120 149 R HN 0.325 nan 8.270 nan 0.000 0.561 150 L N 2.344 123.399 121.223 -0.280 0.000 2.360 150 L HA 0.159 4.500 4.340 0.001 0.000 0.265 150 L C 0.464 177.185 176.870 -0.248 0.000 1.066 150 L CA 0.050 54.785 54.840 -0.176 0.000 0.929 150 L CB 1.281 43.308 42.059 -0.053 0.000 1.306 150 L HN 0.538 nan 8.230 nan 0.000 0.434 151 V N 2.520 122.210 119.914 -0.374 0.000 2.370 151 V HA -0.275 3.846 4.120 0.001 0.000 0.252 151 V C 1.743 177.670 176.094 -0.279 0.000 1.068 151 V CA 2.035 64.053 62.300 -0.470 0.000 1.061 151 V CB -0.661 30.730 31.823 -0.719 0.000 0.656 151 V HN 0.727 nan 8.190 nan 0.000 0.455 152 D N -0.312 119.952 120.400 -0.227 0.000 2.218 152 D HA -0.180 4.460 4.640 0.001 0.000 0.204 152 D C 2.200 178.395 176.300 -0.176 0.000 0.976 152 D CA 1.470 55.341 54.000 -0.216 0.000 0.853 152 D CB 0.004 40.742 40.800 -0.104 0.000 0.939 152 D HN 0.590 nan 8.370 nan 0.000 0.481 153 E N 0.596 120.733 120.200 -0.106 0.000 2.158 153 E HA -0.098 4.252 4.350 0.001 0.000 0.191 153 E C 1.824 178.397 176.600 -0.046 0.000 0.982 153 E CA 0.452 56.827 56.400 -0.041 0.000 0.823 153 E CB -0.166 29.535 29.700 0.002 0.000 0.766 153 E HN 0.099 nan 8.360 nan 0.000 0.468 154 I N 0.474 121.007 120.570 -0.060 0.000 2.394 154 I HA -0.178 3.993 4.170 0.001 0.000 0.251 154 I C 2.155 178.251 176.117 -0.034 0.000 1.136 154 I CA 0.881 62.197 61.300 0.026 0.000 1.425 154 I CB -0.407 37.678 38.000 0.141 0.000 1.079 154 I HN 0.188 nan 8.210 nan 0.000 0.425 155 L N -0.395 120.656 121.223 -0.286 0.000 2.027 155 L HA -0.183 4.158 4.340 0.001 0.000 0.206 155 L C 2.747 179.372 176.870 -0.410 0.000 1.074 155 L CA 1.252 55.674 54.840 -0.697 0.000 0.745 155 L CB -0.485 40.746 42.059 -1.380 0.000 0.898 155 L HN 0.169 nan 8.230 nan 0.000 0.433 156 R N 0.283 120.680 120.500 -0.172 0.000 2.091 156 R HA -0.192 4.148 4.340 0.001 0.000 0.238 156 R C 2.265 178.619 176.300 0.089 0.000 1.136 156 R CA 1.379 57.562 56.100 0.139 0.000 0.959 156 R CB -0.052 30.352 30.300 0.174 0.000 0.856 156 R HN 0.221 nan 8.270 nan 0.000 0.437 157 I N 0.522 121.112 120.570 0.033 0.000 2.099 157 I HA -0.253 3.918 4.170 0.001 0.000 0.239 157 I C 2.477 178.602 176.117 0.014 0.000 1.066 157 I CA 1.220 62.547 61.300 0.046 0.000 1.324 157 I CB -1.288 36.748 38.000 0.059 0.000 1.037 157 I HN 0.054 nan 8.210 nan 0.000 0.401 158 V N 1.161 121.056 119.914 -0.032 0.000 2.287 158 V HA -0.305 3.816 4.120 0.001 0.000 0.248 158 V C 2.625 178.556 176.094 -0.272 0.000 1.053 158 V CA 2.161 64.356 62.300 -0.176 0.000 1.027 158 V CB -0.852 30.862 31.823 -0.181 0.000 0.646 158 V HN 0.351 nan 8.190 nan 0.000 0.447 159 K N 1.178 121.503 120.400 -0.126 0.000 1.991 159 K HA -0.151 4.170 4.320 0.001 0.000 0.212 159 K C 2.105 178.674 176.600 -0.053 0.000 1.049 159 K CA 2.032 58.295 56.287 -0.040 0.000 0.932 159 K CB -0.911 31.712 32.500 0.205 0.000 0.717 159 K HN 0.364 nan 8.250 nan 0.000 0.441 160 A N 0.582 123.403 122.820 0.002 0.000 1.940 160 A HA -0.117 4.204 4.320 0.001 0.000 0.219 160 A C 2.312 179.809 177.584 -0.145 0.000 1.176 160 A CA 1.714 53.683 52.037 -0.113 0.000 0.631 160 A CB -0.729 18.258 19.000 -0.023 0.000 0.814 160 A HN 0.356 nan 8.150 nan 0.000 0.446 161 L N -0.856 120.328 121.223 -0.066 0.000 2.056 161 L HA -0.185 4.156 4.340 0.001 0.000 0.207 161 L C 2.603 179.478 176.870 0.009 0.000 1.078 161 L CA 1.568 56.423 54.840 0.024 0.000 0.749 161 L CB -0.350 41.833 42.059 0.205 0.000 0.901 161 L HN 0.362 nan 8.230 nan 0.000 0.433 162 K N -0.121 120.190 120.400 -0.149 0.000 2.097 162 K HA -0.141 4.180 4.320 0.001 0.000 0.206 162 K C 2.080 178.633 176.600 -0.079 0.000 1.049 162 K CA 1.089 57.293 56.287 -0.138 0.000 0.933 162 K CB -0.092 32.217 32.500 -0.317 0.000 0.717 162 K HN 0.281 nan 8.250 nan 0.000 0.442 163 L N -0.160 120.987 121.223 -0.126 0.000 2.005 163 L HA -0.100 4.241 4.340 0.001 0.000 0.207 163 L C 2.587 179.376 176.870 -0.134 0.000 1.072 163 L CA 1.384 56.139 54.840 -0.140 0.000 0.744 163 L CB -0.954 40.957 42.059 -0.247 0.000 0.895 163 L HN 0.319 nan 8.230 nan 0.000 0.433 164 G N -0.204 108.497 108.800 -0.164 0.000 2.469 164 G HA2 -0.310 3.651 3.960 0.001 0.000 0.219 164 G HA3 -0.310 3.651 3.960 0.001 0.000 0.219 164 G C 1.115 175.987 174.900 -0.048 0.000 1.150 164 G CA 1.149 46.174 45.100 -0.125 0.000 0.763 164 G HN 0.296 nan 8.290 nan 0.000 0.561 165 D N 0.692 121.091 120.400 -0.002 0.000 2.088 165 D HA -0.131 4.509 4.640 0.001 0.000 0.191 165 D C 3.051 179.367 176.300 0.027 0.000 0.992 165 D CA 1.902 55.927 54.000 0.041 0.000 0.831 165 D CB -0.613 40.258 40.800 0.117 0.000 0.973 165 D HN 0.439 nan 8.370 nan 0.000 0.447 166 S N -0.344 115.368 115.700 0.020 0.000 2.423 166 S HA -0.099 4.371 4.470 0.001 0.000 0.231 166 S C 1.628 176.232 174.600 0.007 0.000 1.014 166 S CA 0.634 58.844 58.200 0.017 0.000 0.965 166 S CB -0.119 63.088 63.200 0.012 0.000 0.785 166 S HN 0.083 nan 8.310 nan 0.000 0.495 167 L N 0.662 121.879 121.223 -0.010 0.000 2.640 167 L HA 0.421 4.762 4.340 0.001 0.000 0.230 167 L C 0.352 177.217 176.870 -0.008 0.000 1.123 167 L CA 0.078 54.913 54.840 -0.008 0.000 0.900 167 L CB -0.802 41.243 42.059 -0.025 0.000 1.146 167 L HN 0.203 nan 8.230 nan 0.000 0.484 168 K N 0.731 121.126 120.400 -0.009 0.000 3.419 168 K HA -0.198 4.123 4.320 0.001 0.000 0.272 168 K C -0.303 176.280 176.600 -0.029 0.000 0.973 168 K CA 0.394 56.677 56.287 -0.007 0.000 0.749 168 K CB -1.070 31.436 32.500 0.011 0.000 1.403 168 K HN 0.145 nan 8.250 nan 0.000 0.456 169 R N -0.454 120.013 120.500 -0.054 0.000 2.774 169 R HA 0.678 5.019 4.340 0.001 0.000 0.272 169 R C -0.652 175.586 176.300 -0.103 0.000 1.000 169 R CA -0.565 55.486 56.100 -0.081 0.000 0.906 169 R CB 1.925 32.167 30.300 -0.096 0.000 1.227 169 R HN 0.244 nan 8.270 nan 0.000 0.468 170 A N 1.251 124.008 122.820 -0.107 0.000 2.303 170 A HA 0.599 4.920 4.320 0.001 0.000 0.317 170 A C -0.379 177.106 177.584 -0.165 0.000 1.149 170 A CA -0.561 51.407 52.037 -0.114 0.000 0.822 170 A CB 1.054 19.997 19.000 -0.094 0.000 1.131 170 A HN 0.313 nan 8.150 nan 0.000 0.493 171 V N 4.479 124.287 119.914 -0.176 0.000 2.370 171 V HA 0.363 4.484 4.120 0.001 0.000 0.279 171 V C -1.681 174.356 176.094 -0.094 0.000 1.029 171 V CA -1.072 61.088 62.300 -0.233 0.000 0.870 171 V CB 1.048 32.702 31.823 -0.282 0.000 0.984 171 V HN 0.937 nan 8.190 nan 0.000 0.451 172 P HA 0.287 nan 4.420 nan 0.000 0.272 172 P C -0.352 176.997 177.300 0.083 0.000 1.240 172 P CA -0.311 62.802 63.100 0.022 0.000 0.791 172 P CB 0.869 32.601 31.700 0.052 0.000 0.978 173 A N 1.513 124.363 122.820 0.050 0.000 2.540 173 A HA 0.086 4.406 4.320 0.001 0.000 0.239 173 A C 0.754 178.386 177.584 0.080 0.000 1.061 173 A CA 0.372 52.444 52.037 0.058 0.000 0.758 173 A CB -0.809 18.211 19.000 0.033 0.000 0.991 173 A HN 0.740 nan 8.150 nan 0.000 0.502 174 D N -0.732 119.719 120.400 0.085 0.000 3.059 174 D HA -0.183 4.457 4.640 0.001 0.000 0.220 174 D C -0.233 176.116 176.300 0.082 0.000 1.169 174 D CA 1.503 55.542 54.000 0.064 0.000 0.902 174 D CB -1.856 38.955 40.800 0.018 0.000 1.116 174 D HN 0.784 nan 8.370 nan 0.000 0.417 175 W N 2.845 124.129 121.300 -0.026 0.000 2.193 175 W HA 0.182 4.842 4.660 0.001 0.000 0.338 175 W C -1.438 175.066 176.519 -0.025 0.000 1.310 175 W CA -0.859 56.468 57.345 -0.031 0.000 1.243 175 W CB 0.508 29.952 29.460 -0.027 0.000 1.165 175 W HN -0.132 nan 8.180 nan 0.000 0.566 176 P HA 0.016 nan 4.420 nan 0.000 0.253 176 P C -0.471 176.434 177.300 -0.659 0.000 1.459 176 P CA 0.556 62.684 63.100 -1.619 0.000 0.908 176 P CB 0.224 30.756 31.700 -1.946 0.000 1.470 177 N N 0.927 119.420 118.700 -0.345 0.000 2.610 177 N HA 0.054 4.794 4.740 0.001 0.000 0.309 177 N C 0.030 175.470 175.510 -0.116 0.000 1.536 177 N CA -0.156 52.772 53.050 -0.203 0.000 0.954 177 N CB -0.105 38.288 38.487 -0.156 0.000 1.310 177 N HN 0.229 nan 8.380 nan 0.000 0.502 178 N N 1.147 119.790 118.700 -0.094 0.000 2.492 178 N HA -0.012 4.728 4.740 0.001 0.000 0.262 178 N C 0.588 176.053 175.510 -0.076 0.000 1.202 178 N CA 0.372 53.395 53.050 -0.046 0.000 0.926 178 N CB 1.092 39.575 38.487 -0.006 0.000 1.078 178 N HN 0.213 nan 8.380 nan 0.000 0.454 179 E N 2.798 122.965 120.200 -0.055 0.000 2.418 179 E HA -0.057 4.294 4.350 0.001 0.000 0.197 179 E C 1.112 177.663 176.600 -0.082 0.000 1.026 179 E CA 0.714 57.078 56.400 -0.060 0.000 0.862 179 E CB 0.395 30.073 29.700 -0.037 0.000 0.799 179 E HN 0.667 nan 8.360 nan 0.000 0.518 180 I N 0.285 120.792 120.570 -0.105 0.000 2.899 180 I HA 0.002 4.173 4.170 0.001 0.000 0.257 180 I C 2.014 177.943 176.117 -0.313 0.000 1.115 180 I CA 0.589 61.791 61.300 -0.162 0.000 1.451 180 I CB 0.222 38.152 38.000 -0.116 0.000 1.251 180 I HN 0.062 nan 8.210 nan 0.000 0.456 181 I N -1.684 118.634 120.570 -0.420 0.000 3.947 181 I HA 0.545 4.715 4.170 0.001 0.000 0.327 181 I C 1.132 176.991 176.117 -0.430 0.000 1.519 181 I CA -0.084 60.737 61.300 -0.799 0.000 1.122 181 I CB 0.063 37.170 38.000 -1.487 0.000 1.146 181 I HN 0.261 nan 8.210 nan 0.000 0.442 182 G N 3.798 112.464 108.800 -0.222 0.000 2.665 182 G HA2 -0.406 3.555 3.960 0.001 0.000 0.326 182 G HA3 -0.406 3.555 3.960 0.001 0.000 0.326 182 G C 0.767 175.599 174.900 -0.115 0.000 1.231 182 G CA 0.968 45.984 45.100 -0.141 0.000 0.992 182 G HN 0.785 nan 8.290 nan 0.000 0.549 183 E N 2.108 122.263 120.200 -0.076 0.000 2.437 183 E HA 0.374 4.725 4.350 0.001 0.000 0.189 183 E C 1.186 178.037 176.600 0.418 0.000 1.054 183 E CA 0.392 56.766 56.400 -0.044 0.000 0.874 183 E CB -0.175 29.449 29.700 -0.126 0.000 1.011 183 E HN 0.892 nan 8.360 nan 0.000 0.474 184 G N 1.404 110.367 108.800 0.272 0.000 2.594 184 G HA2 0.355 4.316 3.960 0.001 0.000 0.243 184 G HA3 0.355 4.316 3.960 0.001 0.000 0.243 184 G C -0.432 174.678 174.900 0.349 0.000 1.229 184 G CA -0.391 44.940 45.100 0.385 0.000 0.843 184 G HN 0.166 nan 8.290 nan 0.000 0.578 185 L N 1.119 122.515 121.223 0.289 0.000 2.346 185 L HA 0.394 4.735 4.340 0.001 0.000 0.274 185 L C -0.200 176.742 176.870 0.120 0.000 1.007 185 L CA -1.162 53.718 54.840 0.068 0.000 0.818 185 L CB 2.009 44.035 42.059 -0.056 0.000 1.284 185 L HN 0.251 nan 8.230 nan 0.000 0.424 186 I N 2.753 123.333 120.570 0.017 0.000 2.441 186 I HA 0.167 4.338 4.170 0.001 0.000 0.287 186 I C 0.281 176.360 176.117 -0.063 0.000 1.049 186 I CA -0.348 60.957 61.300 0.008 0.000 1.381 186 I CB 1.464 39.404 38.000 -0.099 0.000 1.409 186 I HN 0.184 nan 8.210 nan 0.000 0.523 187 V N 8.696 128.542 119.914 -0.113 0.000 2.530 187 V HA 0.177 4.298 4.120 0.001 0.000 0.282 187 V C -1.956 174.074 176.094 -0.106 0.000 1.048 187 V CA -1.487 60.689 62.300 -0.206 0.000 0.997 187 V CB 0.875 32.383 31.823 -0.525 0.000 0.987 187 V HN 0.627 nan 8.190 nan 0.000 0.477 188 P HA 0.075 nan 4.420 nan 0.000 0.262 188 P C -2.324 175.000 177.300 0.039 0.000 1.182 188 P CA -0.516 62.578 63.100 -0.010 0.000 0.761 188 P CB -0.197 31.505 31.700 0.004 0.000 0.795 189 P HA 0.188 nan 4.420 nan 0.000 0.271 189 P C -2.537 174.897 177.300 0.224 0.000 1.218 189 P CA -1.361 61.845 63.100 0.177 0.000 0.780 189 P CB -0.356 31.459 31.700 0.191 0.000 0.901 190 P HA 0.078 nan 4.420 nan 0.000 0.269 190 P C 0.784 178.243 177.300 0.265 0.000 1.209 190 P CA 0.234 63.496 63.100 0.270 0.000 0.776 190 P CB 0.120 32.004 31.700 0.305 0.000 0.876 191 T N -3.261 111.380 114.554 0.145 0.000 3.084 191 T HA 0.255 4.606 4.350 0.001 0.000 0.270 191 T C 0.290 175.019 174.700 0.049 0.000 1.008 191 T CA -0.083 62.084 62.100 0.112 0.000 0.900 191 T CB -0.555 68.361 68.868 0.080 0.000 1.084 191 T HN 0.542 nan 8.240 nan 0.000 0.538 192 T N -1.977 112.581 114.554 0.006 0.000 2.883 192 T HA 0.477 4.828 4.350 0.001 0.000 0.301 192 T C 0.456 175.075 174.700 -0.135 0.000 1.158 192 T CA -0.813 61.258 62.100 -0.049 0.000 1.007 192 T CB 2.229 71.082 68.868 -0.025 0.000 1.186 192 T HN -0.032 nan 8.240 nan 0.000 0.499 193 E N 0.629 120.736 120.200 -0.155 0.000 2.058 193 E HA -0.175 4.176 4.350 0.001 0.000 0.194 193 E C 1.197 177.701 176.600 -0.161 0.000 0.997 193 E CA 1.515 57.786 56.400 -0.215 0.000 0.801 193 E CB -0.056 29.551 29.700 -0.155 0.000 0.746 193 E HN 0.636 nan 8.360 nan 0.000 0.450 194 D N 0.674 121.019 120.400 -0.092 0.000 2.104 194 D HA -0.194 4.447 4.640 0.001 0.000 0.194 194 D C 1.996 178.269 176.300 -0.044 0.000 0.994 194 D CA 1.046 55.011 54.000 -0.058 0.000 0.830 194 D CB -0.271 40.509 40.800 -0.033 0.000 0.959 194 D HN 0.183 nan 8.370 nan 0.000 0.452 195 Q N 0.290 120.071 119.800 -0.031 0.000 2.135 195 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 195 Q C 1.993 178.007 176.000 0.023 0.000 0.981 195 Q CA 1.633 57.442 55.803 0.010 0.000 0.856 195 Q CB -0.011 28.747 28.738 0.033 0.000 0.902 195 Q HN 0.206 nan 8.270 nan 0.000 0.425 196 A N 0.857 123.644 122.820 -0.054 0.000 1.897 196 A HA -0.176 4.144 4.320 0.001 0.000 0.215 196 A C 2.060 179.633 177.584 -0.018 0.000 1.181 196 A CA 1.346 53.355 52.037 -0.046 0.000 0.620 196 A CB -0.575 18.111 19.000 -0.522 0.000 0.821 196 A HN 0.407 nan 8.150 nan 0.000 0.443 197 R N -0.254 120.197 120.500 -0.081 0.000 2.091 197 R HA -0.117 4.224 4.340 0.001 0.000 0.238 197 R C 2.251 178.558 176.300 0.011 0.000 1.136 197 R CA 1.490 57.568 56.100 -0.037 0.000 0.959 197 R CB -0.414 29.854 30.300 -0.053 0.000 0.856 197 R HN 0.441 nan 8.270 nan 0.000 0.437 198 A N 1.276 124.105 122.820 0.015 0.000 1.828 198 A HA -0.240 4.081 4.320 0.001 0.000 0.215 198 A C 2.121 179.739 177.584 0.058 0.000 1.203 198 A CA 1.714 53.769 52.037 0.030 0.000 0.614 198 A CB -0.779 18.240 19.000 0.031 0.000 0.844 198 A HN 0.399 nan 8.150 nan 0.000 0.445 199 R N -0.980 119.582 120.500 0.102 0.000 2.159 199 R HA -0.229 4.112 4.340 0.001 0.000 0.249 199 R C 2.111 178.490 176.300 0.132 0.000 1.136 199 R CA 2.578 58.772 56.100 0.157 0.000 0.951 199 R CB -0.567 29.872 30.300 0.233 0.000 0.876 199 R HN 0.461 nan 8.270 nan 0.000 0.440 200 M N 0.916 120.595 119.600 0.132 0.000 2.126 200 M HA -0.175 4.306 4.480 0.001 0.000 0.259 200 M C 2.215 178.546 176.300 0.052 0.000 1.073 200 M CA 2.410 57.775 55.300 0.107 0.000 1.103 200 M CB -1.509 31.165 32.600 0.124 0.000 1.284 200 M HN 0.472 nan 8.290 nan 0.000 0.420 201 E N 0.188 120.410 120.200 0.036 0.000 2.171 201 E HA -0.192 4.159 4.350 0.001 0.000 0.197 201 E C 1.783 178.379 176.600 -0.006 0.000 0.997 201 E CA 1.998 58.406 56.400 0.013 0.000 0.810 201 E CB -0.543 29.162 29.700 0.008 0.000 0.738 201 E HN 0.559 nan 8.360 nan 0.000 0.467 202 S N 0.865 116.558 115.700 -0.011 0.000 2.383 202 S HA -0.005 4.466 4.470 0.001 0.000 0.227 202 S C 1.791 176.348 174.600 -0.071 0.000 1.026 202 S CA 0.749 58.922 58.200 -0.045 0.000 0.981 202 S CB -0.835 62.329 63.200 -0.059 0.000 0.818 202 S HN 0.713 nan 8.310 nan 0.000 0.472 203 G N 2.276 111.040 108.800 -0.059 0.000 2.350 203 G HA2 -0.299 3.662 3.960 0.001 0.000 0.298 203 G HA3 -0.299 3.662 3.960 0.001 0.000 0.298 203 G C 0.283 175.091 174.900 -0.153 0.000 1.037 203 G CA 0.534 45.590 45.100 -0.074 0.000 1.074 203 G HN 0.942 nan 8.290 nan 0.000 0.511 204 Q N -1.508 118.116 119.800 -0.293 0.000 2.280 204 Q HA 0.499 4.839 4.340 0.001 0.000 0.201 204 Q C 0.301 175.951 176.000 -0.585 0.000 0.890 204 Q CA -0.103 55.419 55.803 -0.468 0.000 0.947 204 Q CB 0.364 28.727 28.738 -0.625 0.000 1.081 204 Q HN 0.668 nan 8.270 nan 0.000 0.502 205 Y N -0.594 119.643 120.300 -0.105 0.000 2.644 205 Y HA 0.510 5.061 4.550 0.001 0.000 0.338 205 Y C -0.424 175.324 175.900 -0.255 0.000 1.119 205 Y CA -1.666 56.327 58.100 -0.178 0.000 1.060 205 Y CB 1.494 39.880 38.460 -0.124 0.000 1.294 205 Y HN -0.205 nan 8.280 nan 0.000 0.472 206 R N 0.869 121.195 120.500 -0.290 0.000 2.308 206 R HA 0.598 4.938 4.340 0.001 0.000 0.305 206 R C -1.565 174.559 176.300 -0.292 0.000 1.053 206 R CA -0.146 55.695 56.100 -0.432 0.000 0.957 206 R CB 0.498 30.238 30.300 -0.933 0.000 1.022 206 R HN 0.587 nan 8.270 nan 0.000 0.461 207 c N 3.471 122.004 118.600 -0.112 0.000 2.626 207 c HA 0.299 4.869 4.570 0.001 0.000 0.310 207 c C 0.715 174.743 174.090 -0.102 0.000 1.191 207 c CA -0.727 55.576 56.329 -0.042 0.000 1.517 207 c CB 1.619 44.131 42.510 0.003 0.000 2.102 207 c HN 0.740 nan 8.230 nan 0.000 0.479 208 L N 1.517 122.605 121.223 -0.225 0.000 2.408 208 L HA 0.368 4.708 4.340 0.001 0.000 0.215 208 L C 0.422 177.082 176.870 -0.349 0.000 1.081 208 L CA 1.908 56.532 54.840 -0.360 0.000 0.840 208 L CB -0.506 41.106 42.059 -0.745 0.000 1.002 208 L HN 0.822 nan 8.230 nan 0.000 0.468 209 D N -3.269 116.874 120.400 -0.428 0.000 2.710 209 D HA 0.018 4.659 4.640 0.001 0.000 0.276 209 D C 0.599 176.655 176.300 -0.407 0.000 1.267 209 D CA -0.332 53.400 54.000 -0.446 0.000 0.772 209 D CB 0.066 40.403 40.800 -0.773 0.000 1.299 209 D HN 0.020 nan 8.370 nan 0.000 0.421 210 W N 1.354 122.612 121.300 -0.070 0.000 2.359 210 W HA -0.077 4.584 4.660 0.001 0.000 0.275 210 W C 1.073 177.660 176.519 0.113 0.000 1.217 210 W CA 0.691 58.069 57.345 0.054 0.000 1.196 210 W CB -0.892 28.649 29.460 0.135 0.000 1.129 210 W HN 0.539 nan 8.180 nan 0.000 0.566 211 W N -1.605 119.362 121.300 -0.556 0.000 3.278 211 W HA 0.355 5.016 4.660 0.001 0.000 0.308 211 W C -0.386 176.063 176.519 -0.117 0.000 1.253 211 W CA -0.940 56.141 57.345 -0.439 0.000 1.759 211 W CB -1.508 27.357 29.460 -0.993 0.000 1.093 211 W HN -0.142 nan 8.180 nan 0.000 0.648 212 F N 2.539 122.080 119.950 -0.680 0.000 2.686 212 F HA 0.471 4.999 4.527 0.001 0.000 0.365 212 F C -0.908 174.780 175.800 -0.186 0.000 1.196 212 F CA -0.376 57.336 58.000 -0.480 0.000 1.198 212 F CB 0.257 38.697 39.000 -0.935 0.000 1.454 212 F HN -0.320 nan 8.300 nan 0.000 0.539 213 c N 4.477 123.251 118.600 0.290 0.000 2.561 213 c HA 0.660 5.231 4.570 0.001 0.000 0.319 213 c C -0.908 173.333 174.090 0.251 0.000 1.198 213 c CA -0.637 55.816 56.329 0.207 0.000 1.665 213 c CB 1.224 43.759 42.510 0.041 0.000 2.258 213 c HN 0.884 nan 8.230 nan 0.000 0.493 214 W N 1.728 123.041 121.300 0.022 0.000 3.074 214 W HA 0.686 5.346 4.660 0.001 0.000 0.332 214 W C -1.751 174.793 176.519 0.041 0.000 1.253 214 W CA -0.835 56.511 57.345 0.002 0.000 1.180 214 W CB 0.860 30.387 29.460 0.111 0.000 1.445 214 W HN 0.721 nan 8.180 nan 0.000 0.573 215 D N -0.597 119.929 120.400 0.211 0.000 2.664 215 D HA 0.449 5.090 4.640 0.001 0.000 0.292 215 D C -0.719 175.762 176.300 0.303 0.000 1.214 215 D CA -0.553 53.503 54.000 0.094 0.000 0.932 215 D CB 1.331 42.188 40.800 0.096 0.000 1.420 215 D HN 0.299 nan 8.370 nan 0.000 0.471 216 T N -2.323 112.360 114.554 0.216 0.000 3.378 216 T HA 0.438 4.789 4.350 0.001 0.000 0.359 216 T C -1.826 172.968 174.700 0.157 0.000 1.815 216 T CA -0.966 61.279 62.100 0.241 0.000 1.509 216 T CB 0.698 69.712 68.868 0.244 0.000 1.049 216 T HN 0.309 nan 8.240 nan 0.000 0.705 217 P HA 0.318 nan 4.420 nan 0.000 0.245 217 P C 0.531 177.887 177.300 0.092 0.000 1.203 217 P CA -0.150 63.008 63.100 0.097 0.000 0.792 217 P CB 0.130 31.877 31.700 0.079 0.000 0.997 218 A N 1.238 124.136 122.820 0.129 0.000 2.388 218 A HA 0.426 4.746 4.320 0.001 0.000 0.257 218 A C 0.821 178.477 177.584 0.119 0.000 1.095 218 A CA -0.169 51.949 52.037 0.136 0.000 0.791 218 A CB 0.035 19.183 19.000 0.246 0.000 1.029 218 A HN 0.310 nan 8.150 nan 0.000 0.489 219 S N 1.817 117.568 115.700 0.084 0.000 2.576 219 S HA 0.093 4.564 4.470 0.001 0.000 0.272 219 S C 1.169 175.799 174.600 0.051 0.000 1.352 219 S CA 0.281 58.515 58.200 0.056 0.000 1.021 219 S CB 0.527 63.747 63.200 0.034 0.000 0.887 219 S HN 0.820 nan 8.310 nan 0.000 0.542 220 R N 0.663 121.178 120.500 0.025 0.000 2.120 220 R HA -0.113 4.228 4.340 0.001 0.000 0.234 220 R C 1.105 177.392 176.300 -0.021 0.000 1.123 220 R CA 1.809 57.910 56.100 0.001 0.000 0.975 220 R CB -0.424 29.871 30.300 -0.008 0.000 0.866 220 R HN 0.787 nan 8.270 nan 0.000 0.446 221 D N 0.494 120.885 120.400 -0.015 0.000 2.123 221 D HA -0.141 4.500 4.640 0.001 0.000 0.200 221 D C 1.237 177.513 176.300 -0.039 0.000 0.976 221 D CA 1.068 55.048 54.000 -0.033 0.000 0.831 221 D CB -0.156 40.630 40.800 -0.024 0.000 0.974 221 D HN 0.283 nan 8.370 nan 0.000 0.469 222 D N 0.728 121.131 120.400 0.005 0.000 2.117 222 D HA -0.101 4.539 4.640 0.001 0.000 0.197 222 D C 2.374 178.703 176.300 0.048 0.000 0.987 222 D CA 0.473 54.500 54.000 0.045 0.000 0.829 222 D CB -0.136 40.729 40.800 0.109 0.000 0.961 222 D HN 0.059 nan 8.370 nan 0.000 0.460 223 V N 1.314 121.245 119.914 0.028 0.000 2.261 223 V HA -0.220 3.901 4.120 0.001 0.000 0.246 223 V C 2.331 178.280 176.094 -0.242 0.000 1.047 223 V CA 1.693 63.918 62.300 -0.126 0.000 1.015 223 V CB -0.441 31.322 31.823 -0.100 0.000 0.642 223 V HN 0.166 nan 8.190 nan 0.000 0.446 224 E N -0.465 119.630 120.200 -0.175 0.000 2.150 224 E HA -0.241 4.110 4.350 0.001 0.000 0.193 224 E C 2.255 178.699 176.600 -0.259 0.000 0.985 224 E CA 1.113 57.395 56.400 -0.196 0.000 0.814 224 E CB -0.050 29.568 29.700 -0.135 0.000 0.752 224 E HN 0.699 nan 8.360 nan 0.000 0.466 225 E N 0.697 120.736 120.200 -0.268 0.000 2.051 225 E HA -0.197 4.153 4.350 0.001 0.000 0.192 225 E C 2.002 178.129 176.600 -0.789 0.000 0.991 225 E CA 1.042 57.197 56.400 -0.409 0.000 0.799 225 E CB -0.046 29.485 29.700 -0.282 0.000 0.748 225 E HN 0.205 nan 8.360 nan 0.000 0.449 226 A N 1.239 123.714 122.820 -0.575 0.000 1.930 226 A HA -0.149 4.172 4.320 0.001 0.000 0.217 226 A C 2.199 179.514 177.584 -0.447 0.000 1.175 226 A CA 1.407 53.116 52.037 -0.546 0.000 0.627 226 A CB -0.475 18.450 19.000 -0.125 0.000 0.815 226 A HN 0.216 nan 8.150 nan 0.000 0.443 227 R N -0.544 119.719 120.500 -0.396 0.000 2.115 227 R HA -0.048 4.293 4.340 0.001 0.000 0.226 227 R C 2.377 178.545 176.300 -0.220 0.000 1.100 227 R CA 1.060 56.991 56.100 -0.282 0.000 0.980 227 R CB -0.249 29.890 30.300 -0.269 0.000 0.875 227 R HN 0.520 nan 8.270 nan 0.000 0.445 228 R N -0.119 120.208 120.500 -0.288 0.000 2.096 228 R HA -0.182 4.159 4.340 0.001 0.000 0.235 228 R C 1.615 177.872 176.300 -0.071 0.000 1.127 228 R CA 1.718 57.703 56.100 -0.192 0.000 0.968 228 R CB -0.432 29.732 30.300 -0.226 0.000 0.861 228 R HN 0.406 nan 8.270 nan 0.000 0.440 229 Y N 0.794 121.035 120.300 -0.098 0.000 2.114 229 Y HA -0.281 4.270 4.550 0.001 0.000 0.282 229 Y C 2.462 178.311 175.900 -0.086 0.000 1.165 229 Y CA 0.958 58.997 58.100 -0.102 0.000 1.148 229 Y CB -0.245 38.147 38.460 -0.113 0.000 0.972 229 Y HN 0.058 nan 8.280 nan 0.000 0.504 230 L N -0.264 121.008 121.223 0.082 0.000 2.093 230 L HA -0.193 4.147 4.340 0.001 0.000 0.208 230 L C 2.630 179.496 176.870 -0.007 0.000 1.085 230 L CA 1.106 55.957 54.840 0.019 0.000 0.755 230 L CB -0.523 41.527 42.059 -0.015 0.000 0.904 230 L HN 0.187 nan 8.230 nan 0.000 0.435 231 R N 0.663 121.148 120.500 -0.026 0.000 2.081 231 R HA -0.214 4.127 4.340 0.001 0.000 0.235 231 R C 2.504 178.794 176.300 -0.016 0.000 1.131 231 R CA 1.668 57.749 56.100 -0.032 0.000 0.960 231 R CB -0.138 30.132 30.300 -0.050 0.000 0.856 231 R HN 0.228 nan 8.270 nan 0.000 0.436 232 R N 0.017 120.516 120.500 -0.002 0.000 2.066 232 R HA -0.087 4.254 4.340 0.001 0.000 0.232 232 R C 2.117 178.414 176.300 -0.005 0.000 1.131 232 R CA 1.519 57.620 56.100 0.001 0.000 0.955 232 R CB -0.375 29.934 30.300 0.016 0.000 0.851 232 R HN 0.284 nan 8.270 nan 0.000 0.432 233 A N 0.743 123.560 122.820 -0.005 0.000 1.948 233 A HA -0.145 4.176 4.320 0.001 0.000 0.220 233 A C 2.299 179.876 177.584 -0.011 0.000 1.177 233 A CA 1.873 53.901 52.037 -0.015 0.000 0.636 233 A CB -0.759 18.233 19.000 -0.015 0.000 0.815 233 A HN 0.572 nan 8.150 nan 0.000 0.449 234 A N -0.774 122.041 122.820 -0.009 0.000 2.123 234 A HA 0.141 4.462 4.320 0.001 0.000 0.214 234 A C 0.884 178.464 177.584 -0.007 0.000 1.152 234 A CA 0.152 52.184 52.037 -0.008 0.000 0.728 234 A CB -0.147 18.845 19.000 -0.013 0.000 0.814 234 A HN 0.610 nan 8.150 nan 0.000 0.464 235 E N 0.564 120.760 120.200 -0.006 0.000 2.338 235 E HA 0.178 4.529 4.350 0.001 0.000 0.272 235 E C -0.193 176.408 176.600 0.002 0.000 1.029 235 E CA -0.228 56.169 56.400 -0.004 0.000 0.872 235 E CB 0.653 30.351 29.700 -0.005 0.000 1.015 235 E HN 0.275 nan 8.360 nan 0.000 0.417 236 K N 5.025 125.428 120.400 0.005 0.000 2.312 236 K HA 0.149 4.470 4.320 0.001 0.000 0.287 236 K C -2.034 174.574 176.600 0.013 0.000 1.062 236 K CA -1.695 54.598 56.287 0.011 0.000 0.934 236 K CB 0.460 32.968 32.500 0.012 0.000 1.027 236 K HN 0.296 nan 8.250 nan 0.000 0.478 237 P HA -0.097 nan 4.420 nan 0.000 0.263 237 P C 0.077 177.388 177.300 0.018 0.000 1.175 237 P CA 0.093 63.205 63.100 0.020 0.000 0.761 237 P CB 1.068 32.787 31.700 0.032 0.000 0.794 238 A N 4.301 127.127 122.820 0.011 0.000 1.908 238 A HA -0.153 4.167 4.320 0.001 0.000 0.218 238 A C 0.954 178.541 177.584 0.005 0.000 1.181 238 A CA 1.698 53.739 52.037 0.006 0.000 0.627 238 A CB -0.543 18.457 19.000 0.001 0.000 0.818 238 A HN 0.767 nan 8.150 nan 0.000 0.445 239 K N -1.293 119.110 120.400 0.005 0.000 2.570 239 K HA 0.579 4.899 4.320 0.001 0.000 0.256 239 K C -1.370 175.232 176.600 0.002 0.000 0.939 239 K CA -0.770 55.514 56.287 -0.005 0.000 0.833 239 K CB 0.728 33.211 32.500 -0.028 0.000 1.318 239 K HN 0.072 nan 8.250 nan 0.000 0.433 240 L N 3.820 125.049 121.223 0.011 0.000 2.426 240 L HA 0.142 4.483 4.340 0.001 0.000 0.271 240 L C 1.329 178.188 176.870 -0.018 0.000 1.169 240 L CA -0.588 54.291 54.840 0.064 0.000 0.836 240 L CB 0.327 42.536 42.059 0.251 0.000 1.112 240 L HN 0.664 nan 8.230 nan 0.000 0.465 241 L N 2.306 123.563 121.223 0.057 0.000 2.376 241 L HA -0.205 4.136 4.340 0.001 0.000 0.219 241 L C 2.122 179.014 176.870 0.038 0.000 1.133 241 L CA 0.842 55.701 54.840 0.031 0.000 0.816 241 L CB -0.409 41.688 42.059 0.063 0.000 0.933 241 L HN 0.743 nan 8.230 nan 0.000 0.449 242 Y N -0.311 120.014 120.300 0.043 0.000 2.373 242 Y HA -0.104 4.446 4.550 0.001 0.000 0.293 242 Y C 2.059 177.982 175.900 0.037 0.000 1.129 242 Y CA 0.654 58.785 58.100 0.051 0.000 1.226 242 Y CB -0.620 37.877 38.460 0.063 0.000 1.000 242 Y HN 0.146 nan 8.280 nan 0.000 0.549 243 E N 0.646 120.288 120.200 -0.930 0.000 2.058 243 E HA -0.203 4.147 4.350 0.001 0.000 0.194 243 E C 1.065 177.496 176.600 -0.282 0.000 0.997 243 E CA 1.758 57.715 56.400 -0.738 0.000 0.801 243 E CB -0.115 29.240 29.700 -0.574 0.000 0.746 243 E HN 0.669 nan 8.360 nan 0.000 0.450 244 E N -0.039 120.053 120.200 -0.180 0.000 2.419 244 E HA 0.238 4.589 4.350 0.001 0.000 0.190 244 E C -0.222 176.342 176.600 -0.060 0.000 1.040 244 E CA -0.078 56.264 56.400 -0.097 0.000 0.900 244 E CB 0.936 30.589 29.700 -0.078 0.000 1.054 244 E HN 0.182 nan 8.360 nan 0.000 0.462 245 A N 0.000 122.799 122.820 -0.035 0.000 2.254 245 A HA 0.000 4.321 4.320 0.001 0.000 0.244 245 A CA 0.000 52.046 52.037 0.014 0.000 0.836 245 A CB 0.000 19.047 19.000 0.078 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486