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_D 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 0.000 177.233 177.300 -0.111 0.000 1.155 2 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 2 P CB 0.000 31.648 31.700 -0.086 0.000 0.726 3 G N -0.573 108.142 108.800 -0.141 0.000 2.708 3 G HA2 0.598 4.558 3.960 -0.001 0.000 0.289 3 G HA3 0.598 4.558 3.960 -0.001 0.000 0.289 3 G C -1.381 173.460 174.900 -0.098 0.000 1.416 3 G CA -0.256 44.769 45.100 -0.126 0.000 0.829 3 G HN 0.735 nan 8.290 nan 0.000 0.480 4 S N -1.029 114.635 115.700 -0.059 0.000 2.475 4 S HA 0.783 5.253 4.470 -0.001 0.000 0.298 4 S C -0.371 174.234 174.600 0.007 0.000 1.119 4 S CA -0.527 57.657 58.200 -0.028 0.000 1.085 4 S CB 1.183 64.372 63.200 -0.018 0.000 1.028 4 S HN 1.307 nan 8.310 nan 0.000 0.489 5 I N -1.229 119.364 120.570 0.039 0.000 3.174 5 I HA 0.786 4.956 4.170 -0.001 0.000 0.313 5 I C -3.133 173.062 176.117 0.129 0.000 1.155 5 I CA -2.806 58.574 61.300 0.132 0.000 0.977 5 I CB -0.024 38.100 38.000 0.206 0.000 1.248 5 I HN 0.355 nan 8.210 nan 0.000 0.453 6 P HA 0.541 nan 4.420 nan 0.000 0.274 6 P C -1.173 176.228 177.300 0.168 0.000 1.256 6 P CA -0.350 62.827 63.100 0.127 0.000 0.795 6 P CB 0.492 32.255 31.700 0.105 0.000 1.038 7 L N 0.356 121.647 121.223 0.113 0.000 2.341 7 L HA 0.486 4.826 4.340 -0.001 0.000 0.267 7 L C 0.220 177.145 176.870 0.092 0.000 1.009 7 L CA -1.164 53.736 54.840 0.100 0.000 0.819 7 L CB 1.398 43.492 42.059 0.059 0.000 1.323 7 L HN 0.250 nan 8.230 nan 0.000 0.425 8 I N 1.651 122.268 120.570 0.078 0.000 2.710 8 I HA 0.053 4.223 4.170 -0.001 0.000 0.286 8 I C 1.301 177.441 176.117 0.038 0.000 1.181 8 I CA 1.397 62.731 61.300 0.057 0.000 1.430 8 I CB 0.479 38.504 38.000 0.042 0.000 1.367 8 I HN 0.997 nan 8.210 nan 0.000 0.577 9 G N 4.337 113.152 108.800 0.025 0.000 2.258 9 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.233 9 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.233 9 G C 0.182 175.091 174.900 0.014 0.000 1.006 9 G CA -0.404 44.703 45.100 0.012 0.000 0.620 9 G HN 0.613 nan 8.290 nan 0.000 0.511 10 E N 0.719 120.936 120.200 0.029 0.000 2.349 10 E HA 0.471 4.821 4.350 -0.001 0.000 0.265 10 E C 0.634 177.257 176.600 0.038 0.000 1.064 10 E CA -0.707 55.709 56.400 0.028 0.000 0.886 10 E CB 0.871 30.588 29.700 0.029 0.000 1.036 10 E HN 0.375 nan 8.360 nan 0.000 0.413 11 R N 2.200 122.722 120.500 0.036 0.000 2.543 11 R HA 0.064 4.404 4.340 -0.001 0.000 0.277 11 R C -0.501 175.860 176.300 0.101 0.000 1.074 11 R CA -0.426 55.714 56.100 0.067 0.000 1.076 11 R CB 0.349 30.684 30.300 0.058 0.000 0.993 11 R HN 0.422 nan 8.270 nan 0.000 0.459 12 F N 5.830 125.789 119.950 0.015 0.000 2.629 12 F HA 0.101 4.627 4.527 -0.000 0.000 0.377 12 F C -1.781 174.038 175.800 0.032 0.000 1.101 12 F CA -1.295 56.725 58.000 0.032 0.000 1.301 12 F CB 0.466 39.535 39.000 0.114 0.000 1.062 12 F HN 0.505 nan 8.300 nan 0.000 0.583 13 P HA 0.017 nan 4.420 nan 0.000 0.266 13 P C -1.042 176.166 177.300 -0.154 0.000 1.215 13 P CA 0.132 63.033 63.100 -0.332 0.000 0.763 13 P CB 0.335 31.771 31.700 -0.440 0.000 0.806 14 E N 3.890 124.088 120.200 -0.003 0.000 2.452 14 E HA 0.213 4.563 4.350 -0.001 0.000 0.261 14 E C 0.264 176.887 176.600 0.038 0.000 0.987 14 E CA 0.570 57.012 56.400 0.071 0.000 0.926 14 E CB 0.154 29.885 29.700 0.052 0.000 0.934 14 E HN 0.459 nan 8.360 nan 0.000 0.452 15 M N 0.031 119.680 119.600 0.082 0.000 2.660 15 M HA 0.365 4.845 4.480 -0.001 0.000 0.281 15 M C -1.383 174.951 176.300 0.057 0.000 1.131 15 M CA -0.852 54.478 55.300 0.051 0.000 0.858 15 M CB 1.800 34.421 32.600 0.036 0.000 1.732 15 M HN 0.217 nan 8.290 nan 0.000 0.516 16 E N 2.102 122.318 120.200 0.026 0.000 2.133 16 E HA 0.671 5.021 4.350 -0.001 0.000 0.274 16 E C -1.350 175.252 176.600 0.003 0.000 0.930 16 E CA -0.879 55.527 56.400 0.010 0.000 0.770 16 E CB 1.912 31.613 29.700 0.002 0.000 1.104 16 E HN 0.639 nan 8.360 nan 0.000 0.403 17 V N 0.967 120.875 119.914 -0.010 0.000 2.914 17 V HA 0.612 4.732 4.120 -0.001 0.000 0.314 17 V C -0.234 175.840 176.094 -0.034 0.000 1.084 17 V CA -0.794 61.498 62.300 -0.013 0.000 0.963 17 V CB 1.870 33.693 31.823 -0.000 0.000 1.025 17 V HN 0.554 nan 8.190 nan 0.000 0.432 18 T N 3.431 117.969 114.554 -0.026 0.000 2.744 18 T HA 0.674 5.023 4.350 -0.001 0.000 0.291 18 T C 0.241 174.927 174.700 -0.024 0.000 0.957 18 T CA 0.154 62.233 62.100 -0.035 0.000 1.002 18 T CB 0.959 69.803 68.868 -0.039 0.000 0.919 18 T HN 1.268 nan 8.240 nan 0.000 0.468 19 T N -1.155 113.380 114.554 -0.032 0.000 2.888 19 T HA 0.412 4.762 4.350 -0.001 0.000 0.288 19 T C 0.402 175.098 174.700 -0.005 0.000 1.063 19 T CA -0.907 61.184 62.100 -0.015 0.000 1.010 19 T CB 1.414 70.243 68.868 -0.066 0.000 1.214 19 T HN 0.379 nan 8.240 nan 0.000 0.533 20 D N -1.313 119.092 120.400 0.008 0.000 2.378 20 D HA -0.020 4.619 4.640 -0.001 0.000 0.227 20 D C 0.986 177.376 176.300 0.151 0.000 1.012 20 D CA 0.730 54.753 54.000 0.038 0.000 0.905 20 D CB -0.576 40.255 40.800 0.052 0.000 0.895 20 D HN 0.827 nan 8.370 nan 0.000 0.532 21 H N -0.976 118.073 119.070 -0.035 0.000 2.755 21 H HA 0.441 4.997 4.556 -0.001 0.000 0.273 21 H C 0.796 176.090 175.328 -0.055 0.000 1.055 21 H CA -0.319 55.705 56.048 -0.039 0.000 1.191 21 H CB 0.873 30.614 29.762 -0.035 0.000 1.536 21 H HN 0.263 nan 8.280 nan 0.000 0.529 22 G N 0.515 109.346 108.800 0.050 0.000 2.353 22 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.615 22 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.615 22 G C -1.282 173.590 174.900 -0.047 0.000 1.280 22 G CA -0.771 44.325 45.100 -0.007 0.000 1.000 22 G HN 0.042 nan 8.290 nan 0.000 0.516 23 V N 1.147 121.029 119.914 -0.054 0.000 2.546 23 V HA 0.678 4.798 4.120 -0.001 0.000 0.284 23 V C 0.927 176.957 176.094 -0.108 0.000 1.050 23 V CA 0.428 62.688 62.300 -0.066 0.000 0.981 23 V CB 0.775 32.574 31.823 -0.040 0.000 0.990 23 V HN 1.121 nan 8.190 nan 0.000 0.474 24 I N 1.404 121.890 120.570 -0.140 0.000 2.894 24 I HA 0.652 4.822 4.170 -0.001 0.000 0.302 24 I C -0.848 175.203 176.117 -0.110 0.000 1.188 24 I CA -1.084 60.093 61.300 -0.205 0.000 1.014 24 I CB 2.232 39.917 38.000 -0.525 0.000 1.242 24 I HN 0.497 nan 8.210 nan 0.000 0.430 25 K N 4.690 125.055 120.400 -0.058 0.000 2.156 25 K HA 0.691 5.011 4.320 -0.001 0.000 0.271 25 K C -1.637 174.978 176.600 0.025 0.000 0.995 25 K CA -0.641 55.648 56.287 0.003 0.000 0.890 25 K CB 1.496 34.012 32.500 0.026 0.000 1.073 25 K HN 0.720 nan 8.250 nan 0.000 0.454 26 L N 5.944 127.219 121.223 0.086 0.000 2.346 26 L HA 0.434 4.773 4.340 -0.001 0.000 0.274 26 L C -1.708 175.348 176.870 0.309 0.000 1.007 26 L CA -1.926 52.996 54.840 0.136 0.000 0.818 26 L CB 2.254 44.412 42.059 0.165 0.000 1.284 26 L HN 0.636 nan 8.230 nan 0.000 0.424 27 P HA 0.069 nan 4.420 nan 0.000 0.261 27 P C 0.158 177.573 177.300 0.192 0.000 1.268 27 P CA 0.086 63.346 63.100 0.265 0.000 0.833 27 P CB 0.455 32.423 31.700 0.446 0.000 1.231 28 D N 0.081 120.562 120.400 0.134 0.000 2.149 28 D HA -0.247 4.393 4.640 -0.001 0.000 0.194 28 D C 1.889 178.199 176.300 0.018 0.000 1.001 28 D CA 1.470 55.516 54.000 0.077 0.000 0.849 28 D CB -1.177 39.658 40.800 0.059 0.000 0.939 28 D HN 0.317 nan 8.370 nan 0.000 0.449 29 H N -1.055 117.932 119.070 -0.138 0.000 2.353 29 H HA -0.204 4.351 4.556 -0.001 0.000 0.298 29 H C 1.436 176.524 175.328 -0.399 0.000 1.103 29 H CA 1.777 57.630 56.048 -0.325 0.000 1.293 29 H CB -0.190 29.247 29.762 -0.541 0.000 1.372 29 H HN 0.329 nan 8.280 nan 0.000 0.501 30 Y N -1.702 118.547 120.300 -0.086 0.000 2.389 30 Y HA 0.016 4.566 4.550 -0.001 0.000 0.292 30 Y C 2.665 178.585 175.900 0.034 0.000 1.117 30 Y CA 0.626 58.704 58.100 -0.038 0.000 1.195 30 Y CB -0.050 38.453 38.460 0.072 0.000 1.076 30 Y HN 0.025 nan 8.280 nan 0.000 0.548 31 V N -0.631 119.401 119.914 0.196 0.000 2.332 31 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 31 V C 2.111 178.241 176.094 0.060 0.000 1.055 31 V CA 2.268 64.644 62.300 0.127 0.000 1.038 31 V CB -0.901 30.986 31.823 0.107 0.000 0.651 31 V HN 0.345 nan 8.190 nan 0.000 0.450 32 S N -0.675 115.029 115.700 0.006 0.000 2.440 32 S HA -0.225 4.244 4.470 -0.001 0.000 0.238 32 S C 1.739 176.316 174.600 -0.038 0.000 1.010 32 S CA 1.197 59.380 58.200 -0.029 0.000 0.972 32 S CB -0.281 62.875 63.200 -0.073 0.000 0.774 32 S HN 0.709 nan 8.310 nan 0.000 0.501 33 Q N -0.179 119.598 119.800 -0.038 0.000 2.319 33 Q HA 0.268 4.608 4.340 -0.001 0.000 0.202 33 Q C 1.011 177.046 176.000 0.059 0.000 0.896 33 Q CA 0.126 55.920 55.803 -0.015 0.000 0.942 33 Q CB 0.502 29.212 28.738 -0.046 0.000 1.083 33 Q HN 0.545 nan 8.270 nan 0.000 0.510 34 G N 2.146 110.996 108.800 0.083 0.000 2.273 34 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.280 34 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.280 34 G C -0.295 174.717 174.900 0.186 0.000 1.047 34 G CA 0.511 45.682 45.100 0.117 0.000 0.869 34 G HN 0.167 nan 8.290 nan 0.000 0.502 35 K N -1.408 119.132 120.400 0.234 0.000 2.318 35 K HA 0.546 4.866 4.320 -0.001 0.000 0.249 35 K C -0.457 176.393 176.600 0.417 0.000 0.942 35 K CA -1.013 55.472 56.287 0.329 0.000 0.808 35 K CB 1.405 34.092 32.500 0.312 0.000 1.189 35 K HN 0.091 nan 8.250 nan 0.000 0.428 36 W N 2.485 123.856 121.300 0.118 0.000 2.283 36 W HA 0.368 5.028 4.660 -0.001 0.000 0.341 36 W C -0.113 176.447 176.519 0.069 0.000 1.206 36 W CA -0.191 57.184 57.345 0.051 0.000 1.294 36 W CB 0.378 29.840 29.460 0.004 0.000 1.154 36 W HN 0.402 nan 8.180 nan 0.000 0.613 37 F N -0.240 119.714 119.950 0.008 0.000 2.591 37 F HA 0.751 5.278 4.527 -0.001 0.000 0.309 37 F C -1.538 174.152 175.800 -0.184 0.000 1.098 37 F CA -1.705 56.131 58.000 -0.273 0.000 0.937 37 F CB 0.553 39.006 39.000 -0.912 0.000 1.250 37 F HN -0.053 nan 8.300 nan 0.000 0.447 38 V N 5.196 125.100 119.914 -0.016 0.000 2.347 38 V HA 0.343 4.462 4.120 -0.001 0.000 0.280 38 V C -0.652 175.460 176.094 0.031 0.000 1.021 38 V CA -0.649 61.625 62.300 -0.044 0.000 0.847 38 V CB 1.332 33.090 31.823 -0.109 0.000 0.990 38 V HN 0.776 nan 8.190 nan 0.000 0.444 39 L N 8.254 129.551 121.223 0.124 0.000 2.265 39 L HA 0.658 4.997 4.340 -0.001 0.000 0.289 39 L C -0.808 176.190 176.870 0.212 0.000 1.033 39 L CA -0.082 54.848 54.840 0.149 0.000 0.814 39 L CB 0.792 42.991 42.059 0.233 0.000 1.203 39 L HN 0.651 nan 8.230 nan 0.000 0.423 40 F N 2.672 122.556 119.950 -0.109 0.000 2.563 40 F HA 0.832 5.359 4.527 -0.001 0.000 0.316 40 F C -0.287 175.531 175.800 0.030 0.000 1.076 40 F CA -0.724 57.231 58.000 -0.075 0.000 0.921 40 F CB 1.650 40.483 39.000 -0.279 0.000 1.209 40 F HN 0.501 nan 8.300 nan 0.000 0.462 41 S N 1.039 116.831 115.700 0.153 0.000 2.677 41 S HA 0.792 5.262 4.470 -0.001 0.000 0.304 41 S C -1.367 173.436 174.600 0.338 0.000 1.108 41 S CA -0.569 57.716 58.200 0.141 0.000 0.944 41 S CB 1.826 65.105 63.200 0.132 0.000 1.127 41 S HN 1.190 nan 8.310 nan 0.000 0.511 42 H N -1.629 117.546 119.070 0.175 0.000 3.016 42 H HA 0.487 5.043 4.556 -0.001 0.000 0.362 42 H C -2.946 172.453 175.328 0.118 0.000 1.233 42 H CA -1.789 54.383 56.048 0.206 0.000 1.124 42 H CB 0.604 30.570 29.762 0.340 0.000 1.850 42 H HN 0.415 nan 8.280 nan 0.000 0.549 43 P HA -0.051 nan 4.420 nan 0.000 0.214 43 P C 0.242 177.419 177.300 -0.205 0.000 1.163 43 P CA 2.170 65.228 63.100 -0.069 0.000 0.889 43 P CB 0.400 32.062 31.700 -0.065 0.000 0.790 44 A N -1.541 121.129 122.820 -0.250 0.000 2.601 44 A HA 0.458 4.778 4.320 -0.001 0.000 0.291 44 A C -1.456 175.915 177.584 -0.355 0.000 1.075 44 A CA -0.682 51.186 52.037 -0.282 0.000 0.671 44 A CB 0.334 19.137 19.000 -0.328 0.000 1.277 44 A HN -0.121 nan 8.150 nan 0.000 0.417 45 D N -0.326 119.807 120.400 -0.445 0.000 2.357 45 D HA 0.511 5.150 4.640 -0.001 0.000 0.242 45 D C 0.129 175.915 176.300 -0.857 0.000 1.153 45 D CA 0.572 53.925 54.000 -1.078 0.000 0.918 45 D CB -0.137 40.295 40.800 -0.612 0.000 1.181 45 D HN 0.549 nan 8.370 nan 0.000 0.435 46 F N -1.426 117.617 119.950 -1.511 0.000 3.074 46 F HA -0.243 4.284 4.527 -0.001 0.000 0.287 46 F C 0.408 175.918 175.800 -0.484 0.000 0.932 46 F CA 0.545 58.085 58.000 -0.766 0.000 0.995 46 F CB -1.999 36.712 39.000 -0.483 0.000 0.966 46 F HN 0.225 nan 8.300 nan 0.000 0.721 47 T N -2.543 111.814 114.554 -0.327 0.000 2.876 47 T HA 0.521 4.871 4.350 -0.001 0.000 0.289 47 T C -1.166 173.513 174.700 -0.035 0.000 1.014 47 T CA -1.625 60.385 62.100 -0.150 0.000 0.986 47 T CB 2.929 71.714 68.868 -0.140 0.000 1.021 47 T HN -0.151 nan 8.240 nan 0.000 0.458 48 P HA -0.162 nan 4.420 nan 0.000 0.213 48 P C 1.654 179.016 177.300 0.104 0.000 1.170 48 P CA 0.999 64.128 63.100 0.048 0.000 0.902 48 P CB -0.160 31.555 31.700 0.024 0.000 0.789 49 V N 0.605 120.577 119.914 0.097 0.000 2.343 49 V HA -0.201 3.919 4.120 -0.001 0.000 0.247 49 V C 2.844 179.058 176.094 0.200 0.000 1.051 49 V CA 2.445 64.822 62.300 0.128 0.000 1.036 49 V CB -1.622 30.269 31.823 0.113 0.000 0.654 49 V HN 0.171 nan 8.190 nan 0.000 0.451 50 S N -0.229 115.609 115.700 0.230 0.000 2.383 50 S HA -0.221 4.249 4.470 -0.001 0.000 0.229 50 S C 2.082 176.971 174.600 0.483 0.000 1.030 50 S CA 1.986 60.404 58.200 0.362 0.000 1.002 50 S CB -0.471 62.895 63.200 0.277 0.000 0.829 50 S HN 0.702 nan 8.310 nan 0.000 0.467 51 T N 2.210 117.014 114.554 0.416 0.000 2.674 51 T HA -0.143 4.207 4.350 -0.001 0.000 0.265 51 T C 2.433 177.302 174.700 0.281 0.000 1.039 51 T CA 1.936 64.262 62.100 0.376 0.000 1.150 51 T CB -0.968 68.087 68.868 0.311 0.000 0.864 51 T HN 0.782 nan 8.240 nan 0.000 0.427 52 T N 1.111 115.805 114.554 0.232 0.000 2.759 52 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 52 T C 1.732 176.541 174.700 0.181 0.000 1.042 52 T CA 1.400 63.606 62.100 0.177 0.000 1.140 52 T CB -0.450 68.495 68.868 0.127 0.000 0.864 52 T HN 0.501 nan 8.240 nan 0.000 0.455 53 E N 0.167 120.514 120.200 0.245 0.000 2.106 53 E HA 0.010 4.359 4.350 -0.001 0.000 0.192 53 E C 1.808 178.614 176.600 0.342 0.000 0.984 53 E CA 0.940 57.474 56.400 0.224 0.000 0.806 53 E CB -0.276 29.594 29.700 0.283 0.000 0.750 53 E HN 0.507 nan 8.360 nan 0.000 0.458 54 F N 0.482 120.584 119.950 0.254 0.000 2.146 54 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 54 F C 2.294 178.224 175.800 0.217 0.000 1.096 54 F CA 0.697 58.875 58.000 0.297 0.000 1.275 54 F CB -0.530 38.458 39.000 -0.020 0.000 1.008 54 F HN -0.141 nan 8.300 nan 0.000 0.480 55 V N -1.103 118.976 119.914 0.275 0.000 2.332 55 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 55 V C 2.553 178.728 176.094 0.135 0.000 1.055 55 V CA 2.099 64.496 62.300 0.161 0.000 1.038 55 V CB -0.990 30.907 31.823 0.124 0.000 0.651 55 V HN 0.424 nan 8.190 nan 0.000 0.450 56 S N -0.666 115.086 115.700 0.086 0.000 2.356 56 S HA -0.188 4.282 4.470 -0.001 0.000 0.223 56 S C 1.899 176.468 174.600 -0.051 0.000 1.032 56 S CA 1.754 59.934 58.200 -0.035 0.000 1.005 56 S CB -0.443 62.658 63.200 -0.165 0.000 0.867 56 S HN 0.513 nan 8.310 nan 0.000 0.449 57 F N 1.825 121.740 119.950 -0.060 0.000 2.134 57 F HA 0.013 4.540 4.527 -0.001 0.000 0.299 57 F C 2.640 178.519 175.800 0.131 0.000 1.097 57 F CA 0.919 58.841 58.000 -0.130 0.000 1.264 57 F CB -0.666 38.010 39.000 -0.541 0.000 1.001 57 F HN 0.300 nan 8.300 nan 0.000 0.479 58 A N 0.538 123.616 122.820 0.430 0.000 1.873 58 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 58 A C 2.225 179.975 177.584 0.277 0.000 1.193 58 A CA 1.920 54.166 52.037 0.348 0.000 0.629 58 A CB -0.752 18.357 19.000 0.181 0.000 0.826 58 A HN 0.341 nan 8.150 nan 0.000 0.447 59 R N -0.991 119.623 120.500 0.189 0.000 2.148 59 R HA -0.016 4.324 4.340 -0.001 0.000 0.227 59 R C 1.677 178.071 176.300 0.158 0.000 1.103 59 R CA 1.238 57.423 56.100 0.143 0.000 0.983 59 R CB -0.166 30.183 30.300 0.082 0.000 0.874 59 R HN 0.443 nan 8.270 nan 0.000 0.451 60 R N -0.680 119.936 120.500 0.193 0.000 2.359 60 R HA 0.027 4.367 4.340 -0.001 0.000 0.231 60 R C 0.978 177.507 176.300 0.381 0.000 0.913 60 R CA -0.128 56.084 56.100 0.186 0.000 1.075 60 R CB 0.113 30.478 30.300 0.109 0.000 1.087 60 R HN 0.172 nan 8.270 nan 0.000 0.515 61 Y N 2.830 123.292 120.300 0.269 0.000 2.207 61 Y HA -0.271 4.279 4.550 -0.001 0.000 0.287 61 Y C 2.107 178.152 175.900 0.243 0.000 1.156 61 Y CA 2.024 60.302 58.100 0.297 0.000 1.182 61 Y CB 0.054 38.672 38.460 0.264 0.000 0.979 61 Y HN 0.190 nan 8.280 nan 0.000 0.521 62 E N -1.348 118.930 120.200 0.130 0.000 2.106 62 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 62 E C 1.499 178.080 176.600 -0.031 0.000 0.984 62 E CA 1.449 57.850 56.400 0.002 0.000 0.806 62 E CB -0.461 29.273 29.700 0.057 0.000 0.750 62 E HN 0.340 nan 8.360 nan 0.000 0.458 63 D N 0.428 120.820 120.400 -0.014 0.000 2.144 63 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 63 D C 1.645 177.815 176.300 -0.217 0.000 0.984 63 D CA 0.873 54.807 54.000 -0.110 0.000 0.834 63 D CB -0.315 40.375 40.800 -0.183 0.000 0.955 63 D HN 0.217 nan 8.370 nan 0.000 0.465 64 F N 1.148 121.018 119.950 -0.134 0.000 2.186 64 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 64 F C 2.610 178.309 175.800 -0.168 0.000 1.090 64 F CA 0.814 58.725 58.000 -0.147 0.000 1.307 64 F CB -0.195 38.737 39.000 -0.112 0.000 1.019 64 F HN -0.069 nan 8.300 nan 0.000 0.489 65 Q N 0.009 119.759 119.800 -0.084 0.000 2.050 65 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 65 Q C 2.277 178.242 176.000 -0.058 0.000 0.980 65 Q CA 1.376 57.107 55.803 -0.121 0.000 0.840 65 Q CB -0.286 28.328 28.738 -0.207 0.000 0.898 65 Q HN 0.393 nan 8.270 nan 0.000 0.424 66 R N 0.304 120.769 120.500 -0.059 0.000 2.159 66 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 66 R C 1.892 178.162 176.300 -0.050 0.000 1.131 66 R CA 0.907 56.982 56.100 -0.042 0.000 0.982 66 R CB -0.182 30.098 30.300 -0.034 0.000 0.868 66 R HN 0.273 nan 8.270 nan 0.000 0.453 67 L N -0.639 120.541 121.223 -0.072 0.000 2.592 67 L HA 0.219 4.558 4.340 -0.001 0.000 0.227 67 L C 0.942 177.746 176.870 -0.110 0.000 1.127 67 L CA 0.210 54.982 54.840 -0.114 0.000 0.884 67 L CB 0.207 42.165 42.059 -0.169 0.000 1.065 67 L HN 0.365 nan 8.230 nan 0.000 0.457 68 G N 1.084 109.863 108.800 -0.034 0.000 2.225 68 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.264 68 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.264 68 G C -0.158 174.796 174.900 0.089 0.000 1.060 68 G CA 0.084 45.201 45.100 0.027 0.000 0.833 68 G HN 0.130 nan 8.290 nan 0.000 0.498 69 V N 0.101 120.074 119.914 0.098 0.000 2.555 69 V HA 0.626 4.746 4.120 -0.001 0.000 0.302 69 V C -0.208 175.992 176.094 0.176 0.000 1.038 69 V CA -1.032 61.382 62.300 0.189 0.000 0.887 69 V CB 2.021 33.987 31.823 0.239 0.000 0.991 69 V HN 0.277 nan 8.190 nan 0.000 0.434 70 D N 2.544 123.043 120.400 0.165 0.000 2.228 70 D HA 0.632 5.272 4.640 -0.001 0.000 0.247 70 D C -0.817 175.465 176.300 -0.031 0.000 0.995 70 D CA -0.252 53.832 54.000 0.141 0.000 0.903 70 D CB 2.337 43.298 40.800 0.268 0.000 1.205 70 D HN 0.299 nan 8.370 nan 0.000 0.459 71 L N 1.891 123.101 121.223 -0.022 0.000 2.325 71 L HA 0.609 4.948 4.340 -0.001 0.000 0.278 71 L C -0.499 176.262 176.870 -0.180 0.000 1.023 71 L CA -0.984 53.669 54.840 -0.311 0.000 0.811 71 L CB 1.887 43.478 42.059 -0.780 0.000 1.249 71 L HN 0.244 nan 8.230 nan 0.000 0.431 72 I N 1.159 121.580 120.570 -0.249 0.000 2.627 72 I HA 0.615 4.785 4.170 -0.001 0.000 0.288 72 I C -0.092 175.757 176.117 -0.448 0.000 1.202 72 I CA 0.102 61.286 61.300 -0.192 0.000 1.050 72 I CB 1.787 39.691 38.000 -0.160 0.000 1.264 72 I HN 0.532 nan 8.210 nan 0.000 0.429 73 G N 6.600 115.093 108.800 -0.512 0.000 2.537 73 G HA2 0.718 4.677 3.960 -0.001 0.000 0.297 73 G HA3 0.718 4.677 3.960 -0.001 0.000 0.297 73 G C -1.517 173.177 174.900 -0.343 0.000 1.310 73 G CA -0.548 44.025 45.100 -0.879 0.000 1.027 73 G HN 0.783 nan 8.290 nan 0.000 0.505 74 L N 0.123 121.238 121.223 -0.180 0.000 2.666 74 L HA 0.623 4.962 4.340 -0.001 0.000 0.259 74 L C -0.859 175.976 176.870 -0.059 0.000 0.919 74 L CA -0.388 54.423 54.840 -0.048 0.000 0.927 74 L CB 1.204 43.239 42.059 -0.040 0.000 1.423 74 L HN 1.147 nan 8.230 nan 0.000 0.426 75 S N 2.222 117.892 115.700 -0.050 0.000 2.588 75 S HA 0.450 4.920 4.470 -0.001 0.000 0.269 75 S C 0.671 175.277 174.600 0.009 0.000 1.157 75 S CA -0.096 58.003 58.200 -0.169 0.000 0.824 75 S CB 1.519 64.397 63.200 -0.537 0.000 1.126 75 S HN 1.228 nan 8.310 nan 0.000 0.464 76 V N -1.575 118.339 119.914 0.000 0.000 3.078 76 V HA 0.122 4.242 4.120 -0.001 0.000 0.265 76 V C 0.633 176.727 176.094 -0.000 0.000 1.122 76 V CA 0.994 63.299 62.300 0.008 0.000 1.141 76 V CB -1.156 30.660 31.823 -0.013 0.000 0.735 76 V HN 0.802 nan 8.190 nan 0.000 0.498 77 D N 1.292 121.700 120.400 0.012 0.000 2.361 77 D HA 0.264 4.904 4.640 -0.001 0.000 0.239 77 D C 0.422 176.556 176.300 -0.277 0.000 1.200 77 D CA 0.373 54.333 54.000 -0.067 0.000 0.915 77 D CB 1.434 42.219 40.800 -0.026 0.000 1.170 77 D HN 0.437 nan 8.370 nan 0.000 0.444 78 S N -0.424 115.106 115.700 -0.282 0.000 2.681 78 S HA 0.114 4.584 4.470 -0.001 0.000 0.270 78 S C 1.838 176.052 174.600 -0.643 0.000 1.209 78 S CA -0.835 57.162 58.200 -0.338 0.000 0.988 78 S CB 1.456 64.611 63.200 -0.075 0.000 1.006 78 S HN 0.389 nan 8.310 nan 0.000 0.558 79 V N -0.955 118.626 119.914 -0.555 0.000 2.490 79 V HA -0.127 3.992 4.120 -0.001 0.000 0.250 79 V C 1.532 177.412 176.094 -0.357 0.000 1.061 79 V CA 1.713 63.728 62.300 -0.474 0.000 1.064 79 V CB -1.417 30.108 31.823 -0.498 0.000 0.670 79 V HN 0.788 nan 8.190 nan 0.000 0.461 80 F N 1.465 121.399 119.950 -0.027 0.000 2.134 80 F HA -0.080 4.447 4.527 -0.001 0.000 0.299 80 F C 2.806 178.659 175.800 0.088 0.000 1.097 80 F CA 1.763 59.785 58.000 0.037 0.000 1.264 80 F CB -0.730 38.284 39.000 0.023 0.000 1.001 80 F HN 0.082 nan 8.300 nan 0.000 0.479 81 S N -1.197 114.619 115.700 0.194 0.000 2.383 81 S HA -0.166 4.303 4.470 -0.001 0.000 0.227 81 S C 1.774 176.552 174.600 0.296 0.000 1.026 81 S CA 0.914 59.268 58.200 0.257 0.000 0.981 81 S CB -0.412 62.887 63.200 0.164 0.000 0.818 81 S HN 0.346 nan 8.310 nan 0.000 0.472 82 H N 1.613 120.767 119.070 0.139 0.000 2.290 82 H HA 0.012 4.567 4.556 -0.001 0.000 0.298 82 H C 2.117 177.512 175.328 0.112 0.000 1.087 82 H CA 1.205 57.335 56.048 0.138 0.000 1.291 82 H CB -0.770 29.029 29.762 0.061 0.000 1.369 82 H HN 0.356 nan 8.280 nan 0.000 0.492 83 I N 0.458 121.164 120.570 0.226 0.000 2.286 83 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 83 I C 2.256 178.483 176.117 0.183 0.000 1.115 83 I CA 1.033 62.426 61.300 0.155 0.000 1.392 83 I CB -0.154 37.927 38.000 0.135 0.000 1.065 83 I HN 0.104 nan 8.210 nan 0.000 0.418 84 K N 0.053 120.615 120.400 0.271 0.000 2.057 84 K HA -0.220 4.099 4.320 -0.001 0.000 0.206 84 K C 1.775 178.596 176.600 0.368 0.000 1.050 84 K CA 1.290 57.789 56.287 0.354 0.000 0.935 84 K CB -0.757 32.023 32.500 0.467 0.000 0.715 84 K HN 0.406 nan 8.250 nan 0.000 0.439 85 W N 2.840 124.082 121.300 -0.096 0.000 2.342 85 W HA -0.159 4.501 4.660 -0.000 0.000 0.297 85 W C 1.745 178.137 176.519 -0.212 0.000 1.213 85 W CA 1.435 58.398 57.345 -0.638 0.000 1.251 85 W CB -0.194 28.693 29.460 -0.955 0.000 1.136 85 W HN 0.020 nan 8.180 nan 0.000 0.526 86 K N -0.084 120.215 120.400 -0.168 0.000 2.057 86 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 86 K C 1.937 178.483 176.600 -0.091 0.000 1.049 86 K CA 1.945 58.067 56.287 -0.276 0.000 0.931 86 K CB -0.328 32.055 32.500 -0.195 0.000 0.714 86 K HN 0.212 nan 8.250 nan 0.000 0.440 87 E N -0.387 119.842 120.200 0.047 0.000 2.110 87 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 87 E C 1.698 178.390 176.600 0.154 0.000 0.988 87 E CA 1.115 57.570 56.400 0.091 0.000 0.804 87 E CB -0.143 29.643 29.700 0.143 0.000 0.745 87 E HN 0.409 nan 8.360 nan 0.000 0.458 88 W N 1.430 122.792 121.300 0.104 0.000 2.363 88 W HA -0.138 4.522 4.660 -0.000 0.000 0.296 88 W C 1.781 178.393 176.519 0.155 0.000 1.212 88 W CA 1.293 58.777 57.345 0.231 0.000 1.260 88 W CB -0.019 29.597 29.460 0.259 0.000 1.131 88 W HN -0.060 nan 8.180 nan 0.000 0.530 89 I N 0.195 120.906 120.570 0.236 0.000 2.286 89 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 89 I C 2.403 178.463 176.117 -0.095 0.000 1.104 89 I CA 1.882 63.220 61.300 0.064 0.000 1.397 89 I CB -0.756 37.175 38.000 -0.116 0.000 1.072 89 I HN 0.076 nan 8.210 nan 0.000 0.417 90 E N 1.481 121.623 120.200 -0.096 0.000 2.106 90 E HA -0.267 4.083 4.350 -0.001 0.000 0.192 90 E C 2.413 178.926 176.600 -0.145 0.000 0.984 90 E CA 1.069 57.406 56.400 -0.105 0.000 0.806 90 E CB 0.009 29.659 29.700 -0.083 0.000 0.750 90 E HN 0.294 nan 8.360 nan 0.000 0.458 91 R N -0.735 119.653 120.500 -0.187 0.000 2.075 91 R HA -0.095 4.245 4.340 -0.001 0.000 0.226 91 R C 1.934 177.926 176.300 -0.513 0.000 1.114 91 R CA 1.436 57.348 56.100 -0.314 0.000 0.972 91 R CB -0.073 30.031 30.300 -0.326 0.000 0.869 91 R HN 0.389 nan 8.270 nan 0.000 0.437 92 H N -0.929 117.803 119.070 -0.564 0.000 2.553 92 H HA 0.105 4.661 4.556 -0.001 0.000 0.276 92 H C 1.486 176.581 175.328 -0.390 0.000 0.979 92 H CA 0.593 56.257 56.048 -0.641 0.000 1.268 92 H CB 0.809 29.727 29.762 -1.407 0.000 1.450 92 H HN 0.180 nan 8.280 nan 0.000 0.527 93 I N -0.776 119.675 120.570 -0.198 0.000 4.035 93 I HA 0.148 4.318 4.170 -0.001 0.000 0.321 93 I C 1.605 177.688 176.117 -0.056 0.000 1.289 93 I CA 0.868 62.133 61.300 -0.058 0.000 1.236 93 I CB -0.033 37.982 38.000 0.024 0.000 1.076 93 I HN 0.301 nan 8.210 nan 0.000 0.418 94 G N 1.774 110.518 108.800 -0.094 0.000 2.143 94 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.249 94 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.249 94 G C 0.236 175.106 174.900 -0.049 0.000 0.981 94 G CA 0.271 45.327 45.100 -0.074 0.000 0.665 94 G HN 0.180 nan 8.290 nan 0.000 0.528 95 V N 0.524 120.411 119.914 -0.046 0.000 2.417 95 V HA 0.605 4.724 4.120 -0.001 0.000 0.291 95 V C 0.617 176.673 176.094 -0.064 0.000 1.024 95 V CA -0.859 61.421 62.300 -0.032 0.000 0.861 95 V CB 1.661 33.483 31.823 -0.003 0.000 0.985 95 V HN 0.468 nan 8.190 nan 0.000 0.436 96 R N 4.043 124.505 120.500 -0.063 0.000 2.221 96 R HA 0.486 4.826 4.340 -0.001 0.000 0.327 96 R C -0.886 175.324 176.300 -0.149 0.000 1.033 96 R CA -0.584 55.458 56.100 -0.097 0.000 0.887 96 R CB 0.673 30.932 30.300 -0.068 0.000 1.057 96 R HN 0.575 nan 8.270 nan 0.000 0.455 97 I N 8.864 129.288 120.570 -0.243 0.000 2.363 97 I HA 0.150 4.320 4.170 -0.001 0.000 0.292 97 I C -1.238 174.587 176.117 -0.486 0.000 1.075 97 I CA -2.330 58.705 61.300 -0.443 0.000 1.333 97 I CB 1.552 39.231 38.000 -0.535 0.000 1.415 97 I HN 0.683 nan 8.210 nan 0.000 0.502 98 P HA -0.037 nan 4.420 nan 0.000 0.226 98 P C 0.223 177.342 177.300 -0.301 0.000 1.161 98 P CA 0.592 63.465 63.100 -0.377 0.000 0.804 98 P CB 0.093 31.519 31.700 -0.455 0.000 0.829 99 F N 1.254 121.004 119.950 -0.333 0.000 2.371 99 F HA 0.703 5.230 4.527 -0.001 0.000 0.329 99 F C -2.490 173.105 175.800 -0.342 0.000 1.107 99 F CA -3.738 54.123 58.000 -0.230 0.000 1.137 99 F CB -0.850 38.012 39.000 -0.231 0.000 1.214 99 F HN -0.245 nan 8.300 nan 0.000 0.536 100 P HA 0.364 nan 4.420 nan 0.000 0.276 100 P C -0.846 176.338 177.300 -0.193 0.000 1.244 100 P CA -0.117 62.625 63.100 -0.597 0.000 0.801 100 P CB 1.843 33.206 31.700 -0.562 0.000 1.006 101 I N 1.673 122.119 120.570 -0.206 0.000 2.498 101 I HA 0.377 4.547 4.170 -0.001 0.000 0.290 101 I C 0.473 176.539 176.117 -0.084 0.000 1.032 101 I CA -1.118 60.084 61.300 -0.164 0.000 1.073 101 I CB 1.901 39.697 38.000 -0.341 0.000 1.251 101 I HN 0.140 nan 8.210 nan 0.000 0.426 102 I N 4.767 125.314 120.570 -0.040 0.000 2.474 102 I HA 0.365 4.534 4.170 -0.001 0.000 0.287 102 I C 0.567 176.810 176.117 0.210 0.000 1.048 102 I CA -0.158 61.170 61.300 0.047 0.000 1.383 102 I CB 1.265 39.269 38.000 0.008 0.000 1.412 102 I HN 0.631 nan 8.210 nan 0.000 0.531 103 A N 4.337 127.263 122.820 0.177 0.000 2.249 103 A HA 0.349 4.668 4.320 -0.001 0.000 0.314 103 A C -0.258 177.347 177.584 0.035 0.000 1.290 103 A CA -0.310 51.796 52.037 0.116 0.000 0.893 103 A CB 0.321 19.268 19.000 -0.087 0.000 1.165 103 A HN 0.709 nan 8.150 nan 0.000 0.530 104 D N 3.272 123.692 120.400 0.033 0.000 2.980 104 D HA 0.311 4.950 4.640 -0.001 0.000 0.333 104 D C -1.786 174.510 176.300 -0.008 0.000 1.356 104 D CA -1.709 52.297 54.000 0.010 0.000 0.847 104 D CB 0.414 41.226 40.800 0.019 0.000 1.122 104 D HN 0.204 nan 8.370 nan 0.000 0.475 105 P HA -0.188 nan 4.420 nan 0.000 0.219 105 P C 0.906 178.189 177.300 -0.028 0.000 1.149 105 P CA 1.201 64.285 63.100 -0.026 0.000 0.835 105 P CB 0.250 31.936 31.700 -0.024 0.000 0.778 106 Q N -2.701 117.086 119.800 -0.022 0.000 2.219 106 Q HA 0.263 4.602 4.340 -0.001 0.000 0.209 106 Q C 1.370 177.357 176.000 -0.023 0.000 0.854 106 Q CA 0.626 56.414 55.803 -0.024 0.000 0.960 106 Q CB 0.144 28.872 28.738 -0.017 0.000 1.116 106 Q HN 0.261 nan 8.270 nan 0.000 0.500 107 G N 0.925 109.714 108.800 -0.019 0.000 2.155 107 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.257 107 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.257 107 G C 1.031 175.929 174.900 -0.003 0.000 0.983 107 G CA 1.074 46.168 45.100 -0.009 0.000 0.676 107 G HN 0.358 nan 8.290 nan 0.000 0.528 108 T N 0.416 114.966 114.554 -0.007 0.000 2.580 108 T HA -0.193 4.156 4.350 -0.001 0.000 0.265 108 T C 2.581 177.275 174.700 -0.010 0.000 1.063 108 T CA 2.270 64.365 62.100 -0.009 0.000 1.170 108 T CB -0.425 68.437 68.868 -0.010 0.000 0.863 108 T HN 0.427 nan 8.240 nan 0.000 0.418 109 V N 2.017 121.927 119.914 -0.005 0.000 2.332 109 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 109 V C 2.924 179.018 176.094 0.000 0.000 1.055 109 V CA 1.673 63.968 62.300 -0.009 0.000 1.038 109 V CB -1.492 30.337 31.823 0.011 0.000 0.651 109 V HN 0.571 nan 8.190 nan 0.000 0.450 110 A N 0.357 123.192 122.820 0.025 0.000 1.873 110 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 110 A C 2.406 180.030 177.584 0.065 0.000 1.193 110 A CA 2.345 54.418 52.037 0.061 0.000 0.629 110 A CB -0.578 18.457 19.000 0.059 0.000 0.826 110 A HN 0.540 nan 8.150 nan 0.000 0.447 111 R N -1.422 119.098 120.500 0.033 0.000 2.096 111 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 111 R C 2.486 178.793 176.300 0.012 0.000 1.127 111 R CA 1.493 57.609 56.100 0.026 0.000 0.968 111 R CB -0.261 30.043 30.300 0.006 0.000 0.861 111 R HN 0.535 nan 8.270 nan 0.000 0.440 112 R N 0.834 121.324 120.500 -0.018 0.000 2.115 112 R HA -0.026 4.313 4.340 -0.001 0.000 0.230 112 R C 1.617 177.873 176.300 -0.072 0.000 1.111 112 R CA 1.114 57.178 56.100 -0.061 0.000 0.976 112 R CB 0.038 30.276 30.300 -0.103 0.000 0.870 112 R HN 0.174 nan 8.270 nan 0.000 0.445 113 L N -0.821 120.376 121.223 -0.044 0.000 2.607 113 L HA 0.314 4.654 4.340 -0.001 0.000 0.228 113 L C 0.811 177.851 176.870 0.284 0.000 1.123 113 L CA 0.247 55.080 54.840 -0.011 0.000 0.890 113 L CB 0.457 42.396 42.059 -0.199 0.000 1.103 113 L HN 0.470 nan 8.230 nan 0.000 0.468 114 G N 1.121 110.041 108.800 0.201 0.000 2.273 114 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.280 114 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.280 114 G C 0.585 175.730 174.900 0.408 0.000 1.047 114 G CA 0.216 45.451 45.100 0.226 0.000 0.869 114 G HN 0.376 nan 8.290 nan 0.000 0.502 115 L N -1.099 120.362 121.223 0.396 0.000 2.591 115 L HA 0.317 4.657 4.340 -0.001 0.000 0.228 115 L C 1.181 178.265 176.870 0.355 0.000 1.133 115 L CA 0.212 55.317 54.840 0.441 0.000 0.880 115 L CB 0.124 42.379 42.059 0.326 0.000 1.033 115 L HN 0.266 nan 8.230 nan 0.000 0.450 116 L N 0.079 121.499 121.223 0.328 0.000 2.272 116 L HA 0.333 4.672 4.340 -0.001 0.000 0.284 116 L C 0.065 177.125 176.870 0.317 0.000 1.045 116 L CA -0.231 54.757 54.840 0.247 0.000 0.842 116 L CB 0.401 42.533 42.059 0.122 0.000 1.224 116 L HN 0.144 nan 8.230 nan 0.000 0.430 117 H N 1.187 120.287 119.070 0.050 0.000 2.669 117 H HA 0.329 4.885 4.556 -0.001 0.000 0.318 117 H C 0.830 176.169 175.328 0.019 0.000 1.429 117 H CA -0.655 55.404 56.048 0.019 0.000 1.460 117 H CB 1.697 31.467 29.762 0.014 0.000 1.784 117 H HN 0.642 nan 8.280 nan 0.000 0.750 118 A N 0.281 123.185 122.820 0.140 0.000 2.178 118 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 118 A C 1.741 179.372 177.584 0.079 0.000 1.157 118 A CA 1.251 53.332 52.037 0.075 0.000 0.689 118 A CB -0.530 18.495 19.000 0.042 0.000 0.787 118 A HN 0.754 nan 8.150 nan 0.000 0.465 119 E N -0.393 119.870 120.200 0.104 0.000 2.516 119 E HA 0.042 4.391 4.350 -0.001 0.000 0.199 119 E C -0.331 176.315 176.600 0.076 0.000 1.069 119 E CA 0.575 57.022 56.400 0.079 0.000 0.876 119 E CB -0.030 29.715 29.700 0.074 0.000 0.843 119 E HN 0.425 nan 8.360 nan 0.000 0.530 120 S N -2.014 113.735 115.700 0.082 0.000 2.679 120 S HA 0.229 4.699 4.470 -0.001 0.000 0.326 120 S C -0.459 174.179 174.600 0.063 0.000 0.851 120 S CA -0.131 58.116 58.200 0.078 0.000 0.787 120 S CB 0.436 63.705 63.200 0.115 0.000 1.027 120 S HN 0.048 nan 8.310 nan 0.000 0.496 121 A N 3.446 126.285 122.820 0.032 0.000 2.251 121 A HA 0.323 4.643 4.320 -0.001 0.000 0.209 121 A C 1.711 179.276 177.584 -0.031 0.000 1.187 121 A CA 1.316 53.359 52.037 0.010 0.000 0.823 121 A CB -0.429 18.572 19.000 0.002 0.000 0.846 121 A HN 1.057 nan 8.150 nan 0.000 0.486 122 T N -1.676 112.839 114.554 -0.065 0.000 3.026 122 T HA 0.180 4.530 4.350 -0.001 0.000 0.245 122 T C 0.473 174.941 174.700 -0.387 0.000 1.004 122 T CA 0.177 62.136 62.100 -0.234 0.000 1.069 122 T CB -0.067 68.616 68.868 -0.308 0.000 1.005 122 T HN 0.499 nan 8.240 nan 0.000 0.472 123 H N 1.824 120.899 119.070 0.008 0.000 2.621 123 H HA 0.425 4.981 4.556 -0.001 0.000 0.360 123 H C 0.091 175.430 175.328 0.020 0.000 1.163 123 H CA -0.285 55.762 56.048 -0.002 0.000 1.194 123 H CB 1.653 31.405 29.762 -0.016 0.000 1.649 123 H HN 0.365 nan 8.280 nan 0.000 0.532 124 T N -0.865 113.775 114.554 0.143 0.000 2.868 124 T HA 0.355 4.704 4.350 -0.001 0.000 0.292 124 T C 1.005 175.768 174.700 0.106 0.000 1.028 124 T CA -0.748 61.422 62.100 0.117 0.000 1.059 124 T CB 0.568 69.498 68.868 0.103 0.000 0.991 124 T HN 0.391 nan 8.240 nan 0.000 0.531 125 V N 0.474 120.435 119.914 0.079 0.000 3.653 125 V HA 0.520 4.640 4.120 -0.001 0.000 0.282 125 V C 0.479 176.652 176.094 0.133 0.000 0.993 125 V CA -1.371 60.959 62.300 0.050 0.000 0.986 125 V CB -0.034 31.709 31.823 -0.134 0.000 1.249 125 V HN 0.894 nan 8.190 nan 0.000 0.423 126 R N 1.023 121.623 120.500 0.167 0.000 2.825 126 R HA 0.507 4.847 4.340 -0.001 0.000 0.261 126 R C 0.322 176.734 176.300 0.186 0.000 1.341 126 R CA 0.202 56.433 56.100 0.217 0.000 1.353 126 R CB 0.403 30.841 30.300 0.230 0.000 1.191 126 R HN 1.006 nan 8.270 nan 0.000 0.590 127 G N 0.625 109.514 108.800 0.148 0.000 2.451 127 G HA2 0.481 4.440 3.960 -0.001 0.000 0.303 127 G HA3 0.481 4.440 3.960 -0.001 0.000 0.303 127 G C -0.718 174.178 174.900 -0.006 0.000 1.166 127 G CA -0.326 44.748 45.100 -0.042 0.000 0.884 127 G HN 0.224 nan 8.290 nan 0.000 0.514 128 V N 0.686 120.439 119.914 -0.269 0.000 2.623 128 V HA 0.457 4.577 4.120 -0.001 0.000 0.304 128 V C -1.359 174.510 176.094 -0.375 0.000 1.054 128 V CA -0.624 61.604 62.300 -0.121 0.000 0.882 128 V CB 1.545 33.332 31.823 -0.060 0.000 1.002 128 V HN 0.603 nan 8.190 nan 0.000 0.424 129 F N 4.683 124.623 119.950 -0.016 0.000 2.460 129 F HA 0.597 5.124 4.527 -0.001 0.000 0.341 129 F C 0.094 175.833 175.800 -0.101 0.000 1.130 129 F CA -0.715 57.273 58.000 -0.021 0.000 0.962 129 F CB 1.661 40.712 39.000 0.086 0.000 1.171 129 F HN 0.230 nan 8.300 nan 0.000 0.436 130 I N 5.175 125.760 120.570 0.026 0.000 2.304 130 I HA 0.362 4.532 4.170 -0.001 0.000 0.291 130 I C -0.479 175.545 176.117 -0.154 0.000 1.018 130 I CA -0.588 60.702 61.300 -0.017 0.000 1.260 130 I CB 0.953 39.006 38.000 0.088 0.000 1.390 130 I HN 0.171 nan 8.210 nan 0.000 0.475 131 V N 5.578 125.224 119.914 -0.446 0.000 2.495 131 V HA 0.228 4.348 4.120 -0.001 0.000 0.298 131 V C -0.040 175.608 176.094 -0.744 0.000 1.031 131 V CA -0.841 61.063 62.300 -0.660 0.000 0.871 131 V CB 1.959 33.044 31.823 -1.229 0.000 0.988 131 V HN 0.792 nan 8.190 nan 0.000 0.432 132 D N 4.104 123.901 120.400 -1.005 0.000 2.414 132 D HA 0.351 4.991 4.640 -0.001 0.000 0.251 132 D C 1.158 176.887 176.300 -0.951 0.000 1.252 132 D CA -0.030 52.853 54.000 -1.862 0.000 0.999 132 D CB 1.034 40.732 40.800 -1.837 0.000 1.093 132 D HN 0.552 nan 8.370 nan 0.000 0.515 133 A N -0.580 121.744 122.820 -0.826 0.000 2.248 133 A HA -0.068 4.252 4.320 -0.001 0.000 0.210 133 A C 1.531 179.053 177.584 -0.103 0.000 1.174 133 A CA 0.563 52.488 52.037 -0.186 0.000 0.750 133 A CB -0.634 18.400 19.000 0.057 0.000 0.780 133 A HN 0.501 nan 8.150 nan 0.000 0.478 134 R N -1.615 118.779 120.500 -0.177 0.000 2.509 134 R HA 0.286 4.625 4.340 -0.001 0.000 0.300 134 R C 1.102 177.372 176.300 -0.049 0.000 0.985 134 R CA 0.409 56.462 56.100 -0.078 0.000 1.092 134 R CB 0.256 30.508 30.300 -0.080 0.000 1.237 134 R HN 0.537 nan 8.270 nan 0.000 0.546 135 G N 1.093 109.856 108.800 -0.063 0.000 2.153 135 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.252 135 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.252 135 G C 0.149 175.051 174.900 0.003 0.000 0.994 135 G CA 0.220 45.338 45.100 0.029 0.000 0.698 135 G HN 0.153 nan 8.290 nan 0.000 0.521 136 V N 1.533 121.381 119.914 -0.110 0.000 2.465 136 V HA 0.447 4.566 4.120 -0.001 0.000 0.279 136 V C 1.196 177.222 176.094 -0.113 0.000 1.045 136 V CA -0.749 61.503 62.300 -0.081 0.000 0.938 136 V CB 1.626 33.389 31.823 -0.101 0.000 0.986 136 V HN 0.304 nan 8.190 nan 0.000 0.467 137 I N 6.183 126.751 120.570 -0.003 0.000 2.517 137 I HA 0.178 4.348 4.170 -0.001 0.000 0.285 137 I C 1.215 177.328 176.117 -0.007 0.000 1.106 137 I CA -0.031 61.292 61.300 0.039 0.000 1.402 137 I CB 0.500 38.599 38.000 0.165 0.000 1.399 137 I HN 0.632 nan 8.210 nan 0.000 0.535 138 R N 3.436 123.914 120.500 -0.037 0.000 2.279 138 R HA 0.290 4.629 4.340 -0.001 0.000 0.195 138 R C -0.110 176.207 176.300 0.028 0.000 0.905 138 R CA 0.352 56.444 56.100 -0.013 0.000 1.044 138 R CB 0.469 30.756 30.300 -0.021 0.000 1.056 138 R HN 0.554 nan 8.270 nan 0.000 0.535 139 T N 0.716 115.284 114.554 0.023 0.000 2.977 139 T HA 0.488 4.838 4.350 -0.001 0.000 0.345 139 T C -1.049 173.603 174.700 -0.080 0.000 1.562 139 T CA -0.579 61.522 62.100 0.002 0.000 1.090 139 T CB 2.345 71.228 68.868 0.025 0.000 1.383 139 T HN -0.124 nan 8.240 nan 0.000 0.484 140 M N 3.001 122.524 119.600 -0.129 0.000 2.393 140 M HA 0.643 5.122 4.480 -0.001 0.000 0.299 140 M C -1.539 174.609 176.300 -0.254 0.000 1.103 140 M CA -0.641 54.443 55.300 -0.360 0.000 0.910 140 M CB 2.183 34.574 32.600 -0.348 0.000 1.659 140 M HN 0.309 nan 8.290 nan 0.000 0.445 141 L N 2.785 123.772 121.223 -0.394 0.000 2.410 141 L HA 0.581 4.921 4.340 -0.001 0.000 0.270 141 L C -1.681 175.039 176.870 -0.251 0.000 0.983 141 L CA -0.747 54.017 54.840 -0.127 0.000 0.822 141 L CB 1.704 43.810 42.059 0.078 0.000 1.285 141 L HN 0.603 nan 8.230 nan 0.000 0.409 142 Y N 1.893 122.239 120.300 0.077 0.000 2.447 142 Y HA 0.473 5.023 4.550 -0.000 0.000 0.325 142 Y C -0.542 175.399 175.900 0.068 0.000 0.976 142 Y CA -0.580 57.569 58.100 0.081 0.000 1.280 142 Y CB 0.990 39.491 38.460 0.068 0.000 1.104 142 Y HN 0.323 nan 8.280 nan 0.000 0.486 143 Y N 4.862 125.216 120.300 0.091 0.000 2.354 143 Y HA 0.453 5.003 4.550 -0.001 0.000 0.322 143 Y C -1.970 173.964 175.900 0.057 0.000 1.253 143 Y CA -2.433 55.709 58.100 0.071 0.000 1.272 143 Y CB 0.986 39.483 38.460 0.062 0.000 1.255 143 Y HN 0.344 nan 8.280 nan 0.000 0.500 144 P HA 0.112 nan 4.420 nan 0.000 0.281 144 P C 0.209 177.586 177.300 0.128 0.000 1.281 144 P CA -0.364 62.800 63.100 0.106 0.000 0.811 144 P CB 1.010 32.750 31.700 0.067 0.000 1.154 145 M N 0.302 119.957 119.600 0.091 0.000 2.149 145 M HA -0.149 4.331 4.480 -0.001 0.000 0.261 145 M C 1.685 178.039 176.300 0.089 0.000 1.064 145 M CA 1.973 57.325 55.300 0.088 0.000 1.102 145 M CB -1.621 31.015 32.600 0.058 0.000 1.369 145 M HN 0.485 nan 8.290 nan 0.000 0.408 146 E N 0.362 120.610 120.200 0.080 0.000 2.481 146 E HA 0.025 4.374 4.350 -0.001 0.000 0.195 146 E C 0.515 177.170 176.600 0.091 0.000 1.047 146 E CA 0.230 56.673 56.400 0.073 0.000 0.867 146 E CB -0.007 29.726 29.700 0.054 0.000 0.858 146 E HN 0.428 nan 8.360 nan 0.000 0.513 147 L N 1.541 122.842 121.223 0.130 0.000 2.343 147 L HA 0.521 4.860 4.340 -0.001 0.000 0.278 147 L C -0.002 176.979 176.870 0.185 0.000 0.996 147 L CA -0.659 54.279 54.840 0.163 0.000 0.831 147 L CB 1.645 43.827 42.059 0.204 0.000 1.232 147 L HN 0.042 nan 8.230 nan 0.000 0.413 148 G N 4.082 112.952 108.800 0.116 0.000 2.483 148 G HA2 0.339 4.299 3.960 -0.001 0.000 0.248 148 G HA3 0.339 4.299 3.960 -0.001 0.000 0.248 148 G C -0.121 174.749 174.900 -0.050 0.000 1.248 148 G CA -0.453 44.678 45.100 0.053 0.000 0.838 148 G HN 0.671 nan 8.290 nan 0.000 0.566 149 R N -0.550 119.806 120.500 -0.240 0.000 2.649 149 R HA 0.312 4.651 4.340 -0.001 0.000 0.270 149 R C -0.377 175.730 176.300 -0.322 0.000 1.105 149 R CA -0.701 55.074 56.100 -0.542 0.000 1.193 149 R CB 0.688 30.593 30.300 -0.657 0.000 1.120 149 R HN 0.324 nan 8.270 nan 0.000 0.561 150 L N 2.605 123.647 121.223 -0.301 0.000 2.353 150 L HA 0.149 4.488 4.340 -0.001 0.000 0.269 150 L C 0.466 177.181 176.870 -0.259 0.000 1.085 150 L CA 0.132 54.859 54.840 -0.189 0.000 0.938 150 L CB 1.243 43.260 42.059 -0.070 0.000 1.312 150 L HN 0.548 nan 8.230 nan 0.000 0.429 151 V N 2.594 122.284 119.914 -0.374 0.000 2.469 151 V HA -0.239 3.880 4.120 -0.001 0.000 0.251 151 V C 1.724 177.627 176.094 -0.320 0.000 1.064 151 V CA 1.866 63.870 62.300 -0.494 0.000 1.066 151 V CB -0.642 30.717 31.823 -0.773 0.000 0.667 151 V HN 0.711 nan 8.190 nan 0.000 0.461 152 D N -0.177 120.071 120.400 -0.252 0.000 2.218 152 D HA -0.172 4.467 4.640 -0.001 0.000 0.204 152 D C 2.198 178.381 176.300 -0.195 0.000 0.976 152 D CA 1.387 55.243 54.000 -0.240 0.000 0.853 152 D CB 0.035 40.762 40.800 -0.121 0.000 0.939 152 D HN 0.564 nan 8.370 nan 0.000 0.481 153 E N 0.973 121.099 120.200 -0.123 0.000 2.152 153 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 153 E C 2.075 178.638 176.600 -0.062 0.000 0.983 153 E CA 0.484 56.851 56.400 -0.055 0.000 0.818 153 E CB -0.292 29.401 29.700 -0.012 0.000 0.758 153 E HN 0.284 nan 8.360 nan 0.000 0.467 154 I N 0.128 120.642 120.570 -0.093 0.000 2.315 154 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 154 I C 2.225 178.301 176.117 -0.068 0.000 1.117 154 I CA 0.715 62.004 61.300 -0.018 0.000 1.404 154 I CB -0.195 37.837 38.000 0.052 0.000 1.071 154 I HN 0.173 nan 8.210 nan 0.000 0.419 155 L N 0.284 121.318 121.223 -0.314 0.000 2.056 155 L HA -0.207 4.133 4.340 -0.001 0.000 0.207 155 L C 2.811 179.436 176.870 -0.408 0.000 1.078 155 L CA 1.308 55.712 54.840 -0.726 0.000 0.749 155 L CB -0.496 40.692 42.059 -1.452 0.000 0.901 155 L HN 0.215 nan 8.230 nan 0.000 0.433 156 R N 0.535 120.945 120.500 -0.150 0.000 2.096 156 R HA -0.167 4.173 4.340 -0.001 0.000 0.235 156 R C 2.272 178.636 176.300 0.107 0.000 1.127 156 R CA 1.394 57.594 56.100 0.167 0.000 0.968 156 R CB -0.207 30.204 30.300 0.185 0.000 0.861 156 R HN 0.312 nan 8.270 nan 0.000 0.440 157 I N 0.226 120.820 120.570 0.039 0.000 2.179 157 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 157 I C 2.233 178.363 176.117 0.021 0.000 1.088 157 I CA 1.130 62.458 61.300 0.046 0.000 1.357 157 I CB -0.182 37.849 38.000 0.051 0.000 1.051 157 I HN 0.044 nan 8.210 nan 0.000 0.409 158 V N 0.942 120.842 119.914 -0.023 0.000 2.261 158 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 158 V C 2.509 178.466 176.094 -0.228 0.000 1.047 158 V CA 2.150 64.373 62.300 -0.128 0.000 1.015 158 V CB -0.715 31.020 31.823 -0.147 0.000 0.642 158 V HN 0.368 nan 8.190 nan 0.000 0.446 159 K N 0.897 121.232 120.400 -0.109 0.000 2.032 159 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 159 K C 2.093 178.646 176.600 -0.077 0.000 1.048 159 K CA 1.873 58.129 56.287 -0.052 0.000 0.927 159 K CB -0.658 31.946 32.500 0.173 0.000 0.712 159 K HN 0.392 nan 8.250 nan 0.000 0.441 160 A N 0.391 123.192 122.820 -0.031 0.000 1.902 160 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 160 A C 2.073 179.559 177.584 -0.164 0.000 1.181 160 A CA 1.470 53.409 52.037 -0.163 0.000 0.623 160 A CB -0.709 18.251 19.000 -0.066 0.000 0.818 160 A HN 0.319 nan 8.150 nan 0.000 0.443 161 L N -0.175 121.002 121.223 -0.076 0.000 2.042 161 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 161 L C 2.349 179.222 176.870 0.005 0.000 1.076 161 L CA 2.050 56.901 54.840 0.017 0.000 0.749 161 L CB -0.539 41.622 42.059 0.170 0.000 0.893 161 L HN 0.365 nan 8.230 nan 0.000 0.432 162 K N -1.205 119.098 120.400 -0.162 0.000 2.097 162 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 162 K C 2.100 178.642 176.600 -0.096 0.000 1.050 162 K CA 0.916 57.104 56.287 -0.165 0.000 0.938 162 K CB -0.163 32.118 32.500 -0.366 0.000 0.718 162 K HN 0.253 nan 8.250 nan 0.000 0.442 163 L N 0.101 121.238 121.223 -0.144 0.000 2.017 163 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 163 L C 2.515 179.303 176.870 -0.137 0.000 1.073 163 L CA 1.501 56.246 54.840 -0.158 0.000 0.745 163 L CB -0.832 41.055 42.059 -0.286 0.000 0.894 163 L HN 0.371 nan 8.230 nan 0.000 0.432 164 G N -0.572 108.136 108.800 -0.152 0.000 2.442 164 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 164 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 164 G C 1.145 176.023 174.900 -0.036 0.000 1.141 164 G CA 0.923 45.959 45.100 -0.108 0.000 0.763 164 G HN 0.319 nan 8.290 nan 0.000 0.554 165 D N 0.787 121.192 120.400 0.008 0.000 2.084 165 D HA -0.119 4.521 4.640 -0.001 0.000 0.194 165 D C 3.032 179.351 176.300 0.033 0.000 0.990 165 D CA 1.744 55.775 54.000 0.051 0.000 0.826 165 D CB -0.436 40.442 40.800 0.130 0.000 0.971 165 D HN 0.466 nan 8.370 nan 0.000 0.453 166 S N -0.104 115.607 115.700 0.018 0.000 2.406 166 S HA -0.069 4.400 4.470 -0.001 0.000 0.228 166 S C 1.686 176.289 174.600 0.006 0.000 1.020 166 S CA 0.490 58.699 58.200 0.015 0.000 0.965 166 S CB -0.041 63.163 63.200 0.006 0.000 0.798 166 S HN 0.054 nan 8.310 nan 0.000 0.488 167 L N 0.994 122.211 121.223 -0.011 0.000 2.616 167 L HA 0.437 4.777 4.340 -0.001 0.000 0.229 167 L C 0.935 177.803 176.870 -0.003 0.000 1.110 167 L CA 0.367 55.203 54.840 -0.007 0.000 0.884 167 L CB -1.363 40.681 42.059 -0.024 0.000 1.115 167 L HN 0.447 nan 8.230 nan 0.000 0.481 168 K N 1.187 121.583 120.400 -0.006 0.000 3.244 168 K HA -0.205 4.114 4.320 -0.001 0.000 0.270 168 K C -0.541 176.047 176.600 -0.021 0.000 1.016 168 K CA 0.392 56.677 56.287 -0.003 0.000 0.754 168 K CB -0.376 32.133 32.500 0.014 0.000 1.326 168 K HN 0.097 nan 8.250 nan 0.000 0.465 169 R N -0.272 120.200 120.500 -0.047 0.000 2.808 169 R HA 0.640 4.979 4.340 -0.001 0.000 0.272 169 R C -0.748 175.497 176.300 -0.093 0.000 0.995 169 R CA -0.203 55.855 56.100 -0.069 0.000 0.917 169 R CB 1.933 32.185 30.300 -0.080 0.000 1.217 169 R HN 0.271 nan 8.270 nan 0.000 0.471 170 A N 1.257 124.020 122.820 -0.096 0.000 2.295 170 A HA 0.609 4.929 4.320 -0.001 0.000 0.318 170 A C -0.421 177.073 177.584 -0.150 0.000 1.134 170 A CA -0.582 51.392 52.037 -0.105 0.000 0.827 170 A CB 1.079 20.028 19.000 -0.086 0.000 1.136 170 A HN 0.320 nan 8.150 nan 0.000 0.493 171 V N 4.254 124.070 119.914 -0.163 0.000 2.370 171 V HA 0.364 4.484 4.120 -0.001 0.000 0.279 171 V C -1.738 174.308 176.094 -0.080 0.000 1.029 171 V CA -1.132 61.042 62.300 -0.209 0.000 0.870 171 V CB 0.974 32.636 31.823 -0.269 0.000 0.984 171 V HN 0.930 nan 8.190 nan 0.000 0.451 172 P HA 0.248 nan 4.420 nan 0.000 0.272 172 P C -0.227 177.116 177.300 0.072 0.000 1.230 172 P CA -0.240 62.868 63.100 0.012 0.000 0.788 172 P CB 0.866 32.582 31.700 0.026 0.000 0.949 173 A N 2.026 124.867 122.820 0.036 0.000 2.567 173 A HA 0.014 4.334 4.320 -0.001 0.000 0.240 173 A C 0.888 178.513 177.584 0.068 0.000 1.053 173 A CA 0.659 52.723 52.037 0.046 0.000 0.755 173 A CB -0.852 18.162 19.000 0.022 0.000 0.978 173 A HN 0.758 nan 8.150 nan 0.000 0.507 174 D N -0.575 119.871 120.400 0.077 0.000 3.079 174 D HA -0.183 4.457 4.640 -0.001 0.000 0.214 174 D C -0.138 176.205 176.300 0.072 0.000 1.145 174 D CA 1.466 55.502 54.000 0.059 0.000 0.958 174 D CB -1.829 38.979 40.800 0.014 0.000 1.117 174 D HN 0.823 nan 8.370 nan 0.000 0.416 175 W N 3.329 124.612 121.300 -0.028 0.000 2.293 175 W HA 0.114 4.774 4.660 -0.001 0.000 0.342 175 W C -1.407 175.097 176.519 -0.026 0.000 1.274 175 W CA -0.427 56.900 57.345 -0.030 0.000 1.290 175 W CB 0.446 29.890 29.460 -0.026 0.000 1.176 175 W HN -0.107 nan 8.180 nan 0.000 0.570 176 P HA 0.023 nan 4.420 nan 0.000 0.253 176 P C -0.478 176.436 177.300 -0.643 0.000 1.459 176 P CA 0.554 62.689 63.100 -1.608 0.000 0.908 176 P CB 0.240 30.854 31.700 -1.810 0.000 1.470 177 N N 0.783 119.275 118.700 -0.347 0.000 2.535 177 N HA 0.046 4.785 4.740 -0.001 0.000 0.294 177 N C 0.056 175.500 175.510 -0.109 0.000 1.408 177 N CA -0.175 52.757 53.050 -0.196 0.000 0.927 177 N CB -0.193 38.201 38.487 -0.155 0.000 1.276 177 N HN 0.233 nan 8.380 nan 0.000 0.505 178 N N 1.224 119.876 118.700 -0.081 0.000 2.483 178 N HA -0.037 4.703 4.740 -0.001 0.000 0.264 178 N C 0.585 176.056 175.510 -0.064 0.000 1.197 178 N CA 0.262 53.289 53.050 -0.039 0.000 0.927 178 N CB 1.139 39.627 38.487 0.001 0.000 1.065 178 N HN 0.042 nan 8.380 nan 0.000 0.461 179 E N 3.019 123.190 120.200 -0.048 0.000 2.267 179 E HA -0.092 4.257 4.350 -0.001 0.000 0.197 179 E C 1.207 177.765 176.600 -0.070 0.000 0.998 179 E CA 1.173 57.542 56.400 -0.051 0.000 0.830 179 E CB 0.165 29.846 29.700 -0.032 0.000 0.751 179 E HN 0.670 nan 8.360 nan 0.000 0.491 180 I N -0.317 120.199 120.570 -0.090 0.000 2.512 180 I HA -0.011 4.158 4.170 -0.001 0.000 0.247 180 I C 1.765 177.718 176.117 -0.274 0.000 1.094 180 I CA 0.630 61.845 61.300 -0.142 0.000 1.427 180 I CB 0.122 38.063 38.000 -0.099 0.000 1.149 180 I HN 0.068 nan 8.210 nan 0.000 0.438 181 I N -1.948 118.398 120.570 -0.373 0.000 3.936 181 I HA 0.533 4.703 4.170 -0.001 0.000 0.330 181 I C 1.222 177.147 176.117 -0.320 0.000 1.509 181 I CA 0.032 60.918 61.300 -0.690 0.000 1.126 181 I CB 0.021 37.207 38.000 -1.357 0.000 1.115 181 I HN 0.282 nan 8.210 nan 0.000 0.424 182 G N 3.439 112.143 108.800 -0.159 0.000 2.686 182 G HA2 -0.432 3.528 3.960 -0.001 0.000 0.329 182 G HA3 -0.432 3.528 3.960 -0.001 0.000 0.329 182 G C 0.882 175.745 174.900 -0.062 0.000 1.187 182 G CA 0.961 46.008 45.100 -0.089 0.000 0.965 182 G HN 0.696 nan 8.290 nan 0.000 0.549 183 E N 2.817 123.018 120.200 0.001 0.000 2.501 183 E HA 0.345 4.694 4.350 -0.001 0.000 0.201 183 E C 1.177 178.049 176.600 0.454 0.000 1.016 183 E CA 0.845 57.286 56.400 0.068 0.000 0.920 183 E CB -0.278 29.380 29.700 -0.071 0.000 1.023 183 E HN 0.889 nan 8.360 nan 0.000 0.474 184 G N 1.212 110.218 108.800 0.344 0.000 2.636 184 G HA2 0.386 4.346 3.960 -0.001 0.000 0.246 184 G HA3 0.386 4.346 3.960 -0.001 0.000 0.246 184 G C -0.394 174.717 174.900 0.352 0.000 1.216 184 G CA -0.374 45.002 45.100 0.460 0.000 0.854 184 G HN 0.186 nan 8.290 nan 0.000 0.572 185 L N 0.227 121.623 121.223 0.288 0.000 2.346 185 L HA 0.451 4.791 4.340 -0.001 0.000 0.274 185 L C -0.121 176.826 176.870 0.129 0.000 1.007 185 L CA -0.820 54.069 54.840 0.082 0.000 0.818 185 L CB 2.195 44.233 42.059 -0.035 0.000 1.284 185 L HN 0.338 nan 8.230 nan 0.000 0.424 186 I N 2.228 122.812 120.570 0.024 0.000 2.428 186 I HA 0.166 4.336 4.170 -0.001 0.000 0.289 186 I C -0.093 175.992 176.117 -0.053 0.000 1.019 186 I CA -0.510 60.797 61.300 0.011 0.000 1.351 186 I CB 1.635 39.574 38.000 -0.103 0.000 1.412 186 I HN 0.199 nan 8.210 nan 0.000 0.513 187 V N 8.177 128.033 119.914 -0.096 0.000 2.488 187 V HA 0.171 4.291 4.120 -0.001 0.000 0.277 187 V C -2.043 173.998 176.094 -0.088 0.000 1.046 187 V CA -1.622 60.574 62.300 -0.172 0.000 0.986 187 V CB 0.614 32.168 31.823 -0.448 0.000 0.989 187 V HN 0.607 nan 8.190 nan 0.000 0.475 188 P HA 0.061 nan 4.420 nan 0.000 0.258 188 P C -2.227 175.097 177.300 0.040 0.000 1.172 188 P CA -0.458 62.640 63.100 -0.003 0.000 0.762 188 P CB -0.179 31.525 31.700 0.007 0.000 0.764 189 P HA 0.113 nan 4.420 nan 0.000 0.269 189 P C -2.424 175.010 177.300 0.224 0.000 1.209 189 P CA -1.203 62.007 63.100 0.183 0.000 0.776 189 P CB -0.341 31.486 31.700 0.212 0.000 0.876 190 P HA 0.078 nan 4.420 nan 0.000 0.274 190 P C 0.475 177.931 177.300 0.260 0.000 1.231 190 P CA 0.021 63.266 63.100 0.243 0.000 0.790 190 P CB 0.372 32.209 31.700 0.227 0.000 0.951 191 T N -3.380 111.257 114.554 0.139 0.000 3.084 191 T HA 0.214 4.564 4.350 -0.001 0.000 0.270 191 T C 0.527 175.252 174.700 0.042 0.000 1.008 191 T CA -0.045 62.123 62.100 0.114 0.000 0.900 191 T CB -0.556 68.361 68.868 0.082 0.000 1.084 191 T HN 0.639 nan 8.240 nan 0.000 0.538 192 T N -2.046 112.501 114.554 -0.011 0.000 2.883 192 T HA 0.498 4.847 4.350 -0.001 0.000 0.296 192 T C 0.521 175.132 174.700 -0.149 0.000 1.117 192 T CA -0.737 61.328 62.100 -0.059 0.000 1.006 192 T CB 2.264 71.112 68.868 -0.033 0.000 1.191 192 T HN -0.042 nan 8.240 nan 0.000 0.508 193 E N 0.401 120.508 120.200 -0.156 0.000 2.058 193 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 193 E C 1.201 177.701 176.600 -0.167 0.000 0.997 193 E CA 1.682 57.958 56.400 -0.207 0.000 0.801 193 E CB -0.068 29.548 29.700 -0.140 0.000 0.746 193 E HN 0.647 nan 8.360 nan 0.000 0.450 194 D N 0.516 120.858 120.400 -0.098 0.000 2.097 194 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 194 D C 2.003 178.271 176.300 -0.053 0.000 0.989 194 D CA 1.081 55.043 54.000 -0.064 0.000 0.827 194 D CB -0.224 40.554 40.800 -0.036 0.000 0.966 194 D HN 0.213 nan 8.370 nan 0.000 0.456 195 Q N 0.154 119.928 119.800 -0.043 0.000 2.124 195 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 195 Q C 2.202 178.198 176.000 -0.007 0.000 0.977 195 Q CA 1.376 57.178 55.803 -0.002 0.000 0.850 195 Q CB -0.126 28.629 28.738 0.027 0.000 0.901 195 Q HN 0.231 nan 8.270 nan 0.000 0.429 196 A N 1.260 124.009 122.820 -0.119 0.000 1.902 196 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 196 A C 2.040 179.562 177.584 -0.104 0.000 1.181 196 A CA 1.585 53.499 52.037 -0.206 0.000 0.623 196 A CB -0.466 18.050 19.000 -0.807 0.000 0.818 196 A HN 0.222 nan 8.150 nan 0.000 0.443 197 R N -0.576 119.855 120.500 -0.114 0.000 2.075 197 R HA -0.028 4.312 4.340 -0.001 0.000 0.232 197 R C 2.330 178.631 176.300 0.002 0.000 1.126 197 R CA 1.303 57.372 56.100 -0.052 0.000 0.963 197 R CB -0.385 29.881 30.300 -0.058 0.000 0.858 197 R HN 0.440 nan 8.270 nan 0.000 0.435 198 A N 1.004 123.829 122.820 0.008 0.000 1.877 198 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 198 A C 2.120 179.741 177.584 0.061 0.000 1.186 198 A CA 1.650 53.705 52.037 0.029 0.000 0.620 198 A CB -0.566 18.451 19.000 0.028 0.000 0.822 198 A HN 0.273 nan 8.150 nan 0.000 0.443 199 R N -0.642 119.917 120.500 0.099 0.000 2.094 199 R HA -0.147 4.193 4.340 -0.001 0.000 0.239 199 R C 2.132 178.518 176.300 0.144 0.000 1.137 199 R CA 2.316 58.512 56.100 0.160 0.000 0.943 199 R CB -0.582 29.850 30.300 0.220 0.000 0.850 199 R HN 0.452 nan 8.270 nan 0.000 0.433 200 M N 0.623 120.305 119.600 0.135 0.000 2.080 200 M HA -0.145 4.334 4.480 -0.001 0.000 0.260 200 M C 1.642 177.980 176.300 0.064 0.000 1.068 200 M CA 1.773 57.141 55.300 0.114 0.000 1.109 200 M CB -0.943 31.730 32.600 0.121 0.000 1.342 200 M HN 0.253 nan 8.290 nan 0.000 0.405 201 E N -0.109 120.118 120.200 0.045 0.000 2.511 201 E HA -0.052 4.298 4.350 -0.001 0.000 0.196 201 E C 1.788 178.393 176.600 0.007 0.000 1.066 201 E CA 0.787 57.200 56.400 0.021 0.000 0.871 201 E CB -0.130 29.578 29.700 0.014 0.000 0.863 201 E HN 0.530 nan 8.360 nan 0.000 0.520 202 S N -0.405 115.302 115.700 0.010 0.000 2.456 202 S HA 0.083 4.553 4.470 -0.001 0.000 0.224 202 S C 1.852 176.419 174.600 -0.055 0.000 1.035 202 S CA 0.381 58.567 58.200 -0.024 0.000 0.940 202 S CB 0.019 63.203 63.200 -0.027 0.000 0.799 202 S HN 0.292 nan 8.310 nan 0.000 0.508 203 G N 1.799 110.579 108.800 -0.034 0.000 2.296 203 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.282 203 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.282 203 G C 0.555 175.379 174.900 -0.127 0.000 1.014 203 G CA 0.784 45.852 45.100 -0.055 0.000 0.812 203 G HN 0.688 nan 8.290 nan 0.000 0.508 204 Q N -1.533 118.138 119.800 -0.215 0.000 2.331 204 Q HA 0.172 4.512 4.340 -0.001 0.000 0.203 204 Q C 0.372 176.004 176.000 -0.613 0.000 0.944 204 Q CA 0.647 56.172 55.803 -0.463 0.000 0.892 204 Q CB 0.141 28.473 28.738 -0.677 0.000 0.983 204 Q HN 0.706 nan 8.270 nan 0.000 0.482 205 Y N -1.107 119.136 120.300 -0.094 0.000 2.634 205 Y HA 0.469 5.018 4.550 -0.001 0.000 0.340 205 Y C -0.521 175.238 175.900 -0.235 0.000 1.058 205 Y CA -1.375 56.623 58.100 -0.170 0.000 1.081 205 Y CB 1.098 39.478 38.460 -0.133 0.000 1.295 205 Y HN -0.267 nan 8.280 nan 0.000 0.487 206 R N 0.681 121.029 120.500 -0.255 0.000 2.340 206 R HA 0.564 4.904 4.340 -0.001 0.000 0.300 206 R C -1.556 174.598 176.300 -0.242 0.000 1.069 206 R CA 0.028 55.899 56.100 -0.382 0.000 0.984 206 R CB 0.223 30.010 30.300 -0.855 0.000 1.003 206 R HN 0.600 nan 8.270 nan 0.000 0.459 207 c N 3.754 122.316 118.600 -0.064 0.000 2.698 207 c HA 0.301 4.871 4.570 -0.001 0.000 0.309 207 c C 0.729 174.770 174.090 -0.082 0.000 1.186 207 c CA -0.748 55.580 56.329 -0.001 0.000 1.474 207 c CB 1.533 44.059 42.510 0.026 0.000 2.020 207 c HN 0.790 nan 8.230 nan 0.000 0.474 208 L N 1.376 122.456 121.223 -0.239 0.000 2.477 208 L HA 0.331 4.671 4.340 -0.001 0.000 0.220 208 L C 0.703 177.357 176.870 -0.360 0.000 1.106 208 L CA 1.514 56.127 54.840 -0.380 0.000 0.851 208 L CB -0.299 41.302 42.059 -0.763 0.000 0.994 208 L HN 0.741 nan 8.230 nan 0.000 0.462 209 D N -2.680 117.475 120.400 -0.407 0.000 2.764 209 D HA -0.013 4.627 4.640 -0.001 0.000 0.293 209 D C 0.001 176.110 176.300 -0.319 0.000 1.287 209 D CA -0.453 53.304 54.000 -0.405 0.000 0.768 209 D CB 0.155 40.505 40.800 -0.750 0.000 1.288 209 D HN -0.009 nan 8.370 nan 0.000 0.426 210 W N 1.133 122.396 121.300 -0.062 0.000 2.392 210 W HA -0.037 4.623 4.660 -0.001 0.000 0.279 210 W C 1.190 177.771 176.519 0.102 0.000 1.225 210 W CA 0.585 57.962 57.345 0.053 0.000 1.233 210 W CB -0.849 28.691 29.460 0.133 0.000 1.122 210 W HN 0.507 nan 8.180 nan 0.000 0.561 211 W N -1.245 119.758 121.300 -0.495 0.000 3.353 211 W HA 0.359 5.019 4.660 -0.000 0.000 0.304 211 W C -0.575 175.889 176.519 -0.091 0.000 1.273 211 W CA -0.907 56.194 57.345 -0.407 0.000 1.773 211 W CB -1.578 27.291 29.460 -0.984 0.000 1.095 211 W HN -0.131 nan 8.180 nan 0.000 0.676 212 F N 2.310 121.873 119.950 -0.645 0.000 2.824 212 F HA 0.452 4.979 4.527 -0.001 0.000 0.375 212 F C -0.923 174.770 175.800 -0.179 0.000 1.190 212 F CA -0.375 57.329 58.000 -0.492 0.000 1.180 212 F CB 0.200 38.592 39.000 -1.014 0.000 1.477 212 F HN -0.311 nan 8.300 nan 0.000 0.542 213 c N 4.192 122.969 118.600 0.296 0.000 2.667 213 c HA 0.697 5.266 4.570 -0.001 0.000 0.323 213 c C -0.987 173.283 174.090 0.301 0.000 1.214 213 c CA -0.529 55.940 56.329 0.234 0.000 1.721 213 c CB 1.638 44.147 42.510 -0.002 0.000 2.275 213 c HN 0.885 nan 8.230 nan 0.000 0.491 214 W N 1.377 122.669 121.300 -0.013 0.000 3.059 214 W HA 0.616 5.276 4.660 -0.001 0.000 0.329 214 W C -1.806 174.753 176.519 0.067 0.000 1.246 214 W CA -0.762 56.577 57.345 -0.011 0.000 1.190 214 W CB 0.474 29.992 29.460 0.096 0.000 1.423 214 W HN 0.735 nan 8.180 nan 0.000 0.571 215 D N -0.495 120.007 120.400 0.171 0.000 3.009 215 D HA 0.548 5.188 4.640 -0.001 0.000 0.318 215 D C -0.611 175.838 176.300 0.248 0.000 1.273 215 D CA -0.331 53.695 54.000 0.043 0.000 1.001 215 D CB 1.103 41.979 40.800 0.127 0.000 1.411 215 D HN 0.345 nan 8.370 nan 0.000 0.577 216 T N -2.736 111.918 114.554 0.168 0.000 3.418 216 T HA 0.423 4.773 4.350 -0.001 0.000 0.315 216 T C -2.107 172.677 174.700 0.139 0.000 1.447 216 T CA -0.879 61.345 62.100 0.208 0.000 1.641 216 T CB 0.965 69.957 68.868 0.207 0.000 0.904 216 T HN 0.300 nan 8.240 nan 0.000 0.640 217 P HA 0.320 nan 4.420 nan 0.000 0.245 217 P C 0.575 177.923 177.300 0.081 0.000 1.206 217 P CA -0.128 63.023 63.100 0.085 0.000 0.781 217 P CB 0.049 31.793 31.700 0.072 0.000 0.994 218 A N 1.170 124.061 122.820 0.118 0.000 2.425 218 A HA 0.419 4.739 4.320 -0.001 0.000 0.249 218 A C 0.795 178.446 177.584 0.112 0.000 1.084 218 A CA -0.170 51.945 52.037 0.130 0.000 0.781 218 A CB 0.016 19.175 19.000 0.265 0.000 1.019 218 A HN 0.325 nan 8.150 nan 0.000 0.490 219 S N 1.870 117.618 115.700 0.080 0.000 2.603 219 S HA 0.214 4.683 4.470 -0.001 0.000 0.268 219 S C 1.174 175.804 174.600 0.050 0.000 1.317 219 S CA -0.046 58.186 58.200 0.053 0.000 1.012 219 S CB 0.814 64.032 63.200 0.031 0.000 0.926 219 S HN 0.821 nan 8.310 nan 0.000 0.539 220 R N 0.864 121.379 120.500 0.026 0.000 2.139 220 R HA -0.163 4.177 4.340 -0.001 0.000 0.243 220 R C 1.109 177.399 176.300 -0.016 0.000 1.145 220 R CA 2.124 58.226 56.100 0.003 0.000 0.976 220 R CB -0.554 29.741 30.300 -0.008 0.000 0.866 220 R HN 0.801 nan 8.270 nan 0.000 0.449 221 D N 0.487 120.879 120.400 -0.012 0.000 2.097 221 D HA -0.162 4.478 4.640 -0.001 0.000 0.195 221 D C 1.356 177.636 176.300 -0.033 0.000 0.989 221 D CA 1.265 55.247 54.000 -0.031 0.000 0.827 221 D CB -0.253 40.534 40.800 -0.023 0.000 0.966 221 D HN 0.320 nan 8.370 nan 0.000 0.456 222 D N 0.823 121.232 120.400 0.016 0.000 2.106 222 D HA -0.127 4.513 4.640 -0.001 0.000 0.191 222 D C 2.423 178.771 176.300 0.081 0.000 0.997 222 D CA 0.695 54.737 54.000 0.071 0.000 0.834 222 D CB -0.424 40.462 40.800 0.145 0.000 0.956 222 D HN 0.074 nan 8.370 nan 0.000 0.448 223 V N 1.317 121.269 119.914 0.064 0.000 2.287 223 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 223 V C 2.374 178.320 176.094 -0.246 0.000 1.053 223 V CA 1.804 64.029 62.300 -0.125 0.000 1.027 223 V CB -0.549 31.215 31.823 -0.099 0.000 0.646 223 V HN 0.188 nan 8.190 nan 0.000 0.447 224 E N -0.589 119.508 120.200 -0.172 0.000 2.106 224 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 224 E C 2.373 178.816 176.600 -0.261 0.000 0.984 224 E CA 0.944 57.228 56.400 -0.193 0.000 0.806 224 E CB -0.059 29.562 29.700 -0.131 0.000 0.750 224 E HN 0.561 nan 8.360 nan 0.000 0.458 225 E N 0.438 120.469 120.200 -0.282 0.000 2.047 225 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 225 E C 2.089 178.171 176.600 -0.864 0.000 0.987 225 E CA 0.931 57.061 56.400 -0.449 0.000 0.799 225 E CB -0.242 29.256 29.700 -0.336 0.000 0.752 225 E HN 0.211 nan 8.360 nan 0.000 0.449 226 A N 1.502 123.936 122.820 -0.643 0.000 1.908 226 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 226 A C 2.223 179.517 177.584 -0.484 0.000 1.181 226 A CA 1.905 53.588 52.037 -0.590 0.000 0.627 226 A CB -0.518 18.369 19.000 -0.189 0.000 0.818 226 A HN 0.138 nan 8.150 nan 0.000 0.445 227 R N -0.608 119.640 120.500 -0.420 0.000 2.090 227 R HA -0.091 4.248 4.340 -0.001 0.000 0.228 227 R C 2.416 178.581 176.300 -0.224 0.000 1.110 227 R CA 1.334 57.256 56.100 -0.296 0.000 0.973 227 R CB -0.276 29.859 30.300 -0.275 0.000 0.869 227 R HN 0.563 nan 8.270 nan 0.000 0.440 228 R N -0.310 120.023 120.500 -0.278 0.000 2.103 228 R HA -0.204 4.136 4.340 -0.001 0.000 0.242 228 R C 1.780 178.046 176.300 -0.057 0.000 1.142 228 R CA 1.995 57.989 56.100 -0.176 0.000 0.960 228 R CB -0.475 29.705 30.300 -0.200 0.000 0.858 228 R HN 0.411 nan 8.270 nan 0.000 0.439 229 Y N 0.572 120.809 120.300 -0.106 0.000 2.097 229 Y HA -0.289 4.260 4.550 -0.001 0.000 0.282 229 Y C 2.384 178.227 175.900 -0.095 0.000 1.152 229 Y CA 0.970 59.003 58.100 -0.111 0.000 1.136 229 Y CB -0.249 38.138 38.460 -0.123 0.000 0.975 229 Y HN 0.072 nan 8.280 nan 0.000 0.498 230 L N -0.183 121.083 121.223 0.073 0.000 2.056 230 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 230 L C 2.660 179.522 176.870 -0.013 0.000 1.078 230 L CA 1.219 56.066 54.840 0.011 0.000 0.749 230 L CB -0.547 41.498 42.059 -0.025 0.000 0.901 230 L HN 0.177 nan 8.230 nan 0.000 0.433 231 R N 0.621 121.103 120.500 -0.030 0.000 2.083 231 R HA -0.239 4.100 4.340 -0.001 0.000 0.237 231 R C 2.493 178.782 176.300 -0.019 0.000 1.137 231 R CA 1.885 57.964 56.100 -0.034 0.000 0.951 231 R CB -0.203 30.067 30.300 -0.050 0.000 0.851 231 R HN 0.218 nan 8.270 nan 0.000 0.434 232 R N -0.031 120.466 120.500 -0.006 0.000 2.073 232 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 232 R C 2.135 178.428 176.300 -0.011 0.000 1.134 232 R CA 1.675 57.773 56.100 -0.004 0.000 0.952 232 R CB -0.395 29.910 30.300 0.008 0.000 0.850 232 R HN 0.329 nan 8.270 nan 0.000 0.433 233 A N 0.423 123.235 122.820 -0.013 0.000 1.978 233 A HA -0.086 4.233 4.320 -0.001 0.000 0.220 233 A C 2.226 179.801 177.584 -0.014 0.000 1.170 233 A CA 1.709 53.733 52.037 -0.022 0.000 0.636 233 A CB -0.600 18.385 19.000 -0.025 0.000 0.810 233 A HN 0.560 nan 8.150 nan 0.000 0.448 234 A N -0.897 121.916 122.820 -0.013 0.000 2.132 234 A HA 0.174 4.493 4.320 -0.001 0.000 0.213 234 A C 0.953 178.531 177.584 -0.009 0.000 1.154 234 A CA 0.288 52.319 52.037 -0.011 0.000 0.753 234 A CB -0.160 18.830 19.000 -0.016 0.000 0.826 234 A HN 0.577 nan 8.150 nan 0.000 0.469 235 E N 1.013 121.208 120.200 -0.009 0.000 2.338 235 E HA 0.145 4.495 4.350 -0.001 0.000 0.272 235 E C -0.060 176.539 176.600 -0.001 0.000 1.029 235 E CA -0.432 55.963 56.400 -0.007 0.000 0.872 235 E CB 0.509 30.204 29.700 -0.008 0.000 1.015 235 E HN 0.077 nan 8.360 nan 0.000 0.417 236 K N 5.308 125.709 120.400 0.002 0.000 2.312 236 K HA 0.215 4.534 4.320 -0.001 0.000 0.287 236 K C -2.374 174.232 176.600 0.009 0.000 1.062 236 K CA -1.739 54.553 56.287 0.008 0.000 0.934 236 K CB 0.600 33.105 32.500 0.009 0.000 1.027 236 K HN 0.366 nan 8.250 nan 0.000 0.478 237 P HA -0.115 nan 4.420 nan 0.000 0.263 237 P C 0.002 177.308 177.300 0.010 0.000 1.162 237 P CA 0.203 63.313 63.100 0.016 0.000 0.758 237 P CB 0.619 32.337 31.700 0.029 0.000 0.773 238 A N 3.927 126.749 122.820 0.004 0.000 1.832 238 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 238 A C 0.900 178.480 177.584 -0.007 0.000 1.200 238 A CA 1.377 53.413 52.037 -0.002 0.000 0.610 238 A CB -0.275 18.722 19.000 -0.005 0.000 0.842 238 A HN 0.552 nan 8.150 nan 0.000 0.444 239 K N -0.152 120.242 120.400 -0.011 0.000 2.443 239 K HA 0.577 4.897 4.320 -0.001 0.000 0.252 239 K C -1.416 175.169 176.600 -0.024 0.000 0.933 239 K CA -0.566 55.704 56.287 -0.029 0.000 0.792 239 K CB 1.192 33.668 32.500 -0.040 0.000 1.185 239 K HN 0.325 nan 8.250 nan 0.000 0.425 240 L N 5.391 126.588 121.223 -0.043 0.000 2.397 240 L HA 0.151 4.491 4.340 -0.001 0.000 0.271 240 L C 1.420 178.259 176.870 -0.052 0.000 1.148 240 L CA -0.335 54.502 54.840 -0.005 0.000 0.825 240 L CB 0.628 42.720 42.059 0.055 0.000 1.117 240 L HN 0.688 nan 8.230 nan 0.000 0.456 241 L N 2.179 123.425 121.223 0.039 0.000 2.465 241 L HA -0.179 4.161 4.340 -0.001 0.000 0.224 241 L C 2.018 178.924 176.870 0.060 0.000 1.145 241 L CA 0.781 55.642 54.840 0.034 0.000 0.834 241 L CB -0.426 41.673 42.059 0.066 0.000 0.944 241 L HN 0.762 nan 8.230 nan 0.000 0.451 242 Y N -0.224 120.101 120.300 0.042 0.000 2.395 242 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 242 Y C 2.057 177.979 175.900 0.037 0.000 1.123 242 Y CA 0.357 58.487 58.100 0.051 0.000 1.227 242 Y CB -0.612 37.887 38.460 0.065 0.000 1.012 242 Y HN 0.105 nan 8.280 nan 0.000 0.552 243 E N 0.581 120.330 120.200 -0.751 0.000 2.209 243 E HA -0.177 4.172 4.350 -0.001 0.000 0.196 243 E C 0.375 176.848 176.600 -0.211 0.000 0.993 243 E CA 1.408 57.443 56.400 -0.608 0.000 0.819 243 E CB -0.083 29.266 29.700 -0.584 0.000 0.745 243 E HN 0.744 nan 8.360 nan 0.000 0.477 244 E N -0.510 119.612 120.200 -0.131 0.000 3.157 244 E HA 0.432 4.782 4.350 -0.001 0.000 0.203 244 E C -0.484 176.092 176.600 -0.039 0.000 0.982 244 E CA -0.323 56.036 56.400 -0.069 0.000 1.217 244 E CB 0.619 30.278 29.700 -0.068 0.000 1.123 244 E HN 0.144 nan 8.360 nan 0.000 0.457 245 A N 0.000 122.817 122.820 -0.005 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 245 A CA 0.000 52.042 52.037 0.008 0.000 0.836 245 A CB 0.000 19.040 19.000 0.067 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486