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 2ici_1_A DATA FIRST_RESID 1 DATA SEQUENCE YEXSSVGVIN LRNXYSTYDP TEVKGKINEG PPFSGSLFYK NIPYGNSSIE DATA SEQUENCE LKVEXNSVEK ANFFSGKRVD IFTLEYSPPS NSNIKKNSYG GITLSDGNRI DATA SEQUENCE DKKNIPVNIF IDGVQQKYSY TDISTVSTDK KEVTIQELDV KSRYYLQKHF DATA SEQUENCE NIYGFGDVKD FGRSSRFQSG FEEGNIIFHL NSGERISYNX FDTGHGDRES DATA SEQUENCE XLKKYSDNKT AYSDQLHIDI YLVKFNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.891 175.900 -0.015 0.000 1.272 1 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 1 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 5 S N 0.904 116.616 115.700 0.019 0.000 2.598 5 S HA 0.326 4.796 4.470 -0.000 0.000 0.209 5 S C 0.509 175.126 174.600 0.029 0.000 1.029 5 S CA 0.097 58.313 58.200 0.027 0.000 1.172 5 S CB 1.072 64.307 63.200 0.057 0.000 1.427 5 S HN 0.326 nan 8.310 nan 0.000 0.418 6 V N 1.958 121.886 119.914 0.024 0.000 2.626 6 V HA -0.070 4.050 4.120 -0.000 0.000 0.252 6 V C 2.152 178.258 176.094 0.020 0.000 1.067 6 V CA 2.597 64.911 62.300 0.024 0.000 1.081 6 V CB -0.599 31.236 31.823 0.021 0.000 0.686 6 V HN 0.711 nan 8.190 nan 0.000 0.468 7 G N -0.588 108.222 108.800 0.016 0.000 2.418 7 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 7 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 7 G C 1.666 176.589 174.900 0.039 0.000 1.158 7 G CA 1.218 46.334 45.100 0.026 0.000 0.771 7 G HN 0.420 nan 8.290 nan 0.000 0.545 8 V N 0.983 120.881 119.914 -0.026 0.000 2.287 8 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 8 V C 2.786 178.919 176.094 0.064 0.000 1.053 8 V CA 1.768 64.014 62.300 -0.089 0.000 1.027 8 V CB -0.359 31.245 31.823 -0.364 0.000 0.646 8 V HN 0.390 nan 8.190 nan 0.000 0.447 9 I N 0.137 120.730 120.570 0.038 0.000 2.252 9 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 9 I C 2.327 178.465 176.117 0.035 0.000 1.102 9 I CA 1.239 62.567 61.300 0.047 0.000 1.385 9 I CB -0.429 37.585 38.000 0.023 0.000 1.064 9 I HN 0.326 nan 8.210 nan 0.000 0.414 10 N N 0.573 119.286 118.700 0.021 0.000 2.120 10 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 10 N C 1.786 177.277 175.510 -0.031 0.000 1.024 10 N CA 1.159 54.208 53.050 -0.003 0.000 0.852 10 N CB -0.446 38.038 38.487 -0.004 0.000 1.003 10 N HN 0.198 nan 8.380 nan 0.000 0.424 11 L N 1.749 122.968 121.223 -0.005 0.000 2.027 11 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 11 L C 2.408 179.147 176.870 -0.219 0.000 1.074 11 L CA 1.545 56.340 54.840 -0.075 0.000 0.745 11 L CB -0.604 41.471 42.059 0.028 0.000 0.898 11 L HN 0.065 nan 8.230 nan 0.000 0.433 12 R N -0.045 120.405 120.500 -0.083 0.000 2.096 12 R HA -0.164 4.176 4.340 -0.000 0.000 0.240 12 R C 0.806 177.135 176.300 0.048 0.000 1.139 12 R CA 1.295 57.401 56.100 0.010 0.000 0.952 12 R CB -0.287 30.145 30.300 0.221 0.000 0.854 12 R HN 0.454 nan 8.270 nan 0.000 0.436 16 S N 0.054 116.006 115.700 0.420 0.000 2.436 16 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 16 S C 1.039 175.920 174.600 0.469 0.000 1.014 16 S CA 1.372 59.823 58.200 0.419 0.000 0.950 16 S CB -0.115 63.272 63.200 0.312 0.000 0.784 16 S HN 0.509 nan 8.310 nan 0.000 0.504 17 T N -1.149 113.609 114.554 0.340 0.000 2.918 17 T HA 0.547 4.897 4.350 -0.000 0.000 0.286 17 T C -1.049 173.699 174.700 0.080 0.000 1.026 17 T CA -0.694 61.551 62.100 0.241 0.000 1.031 17 T CB 1.358 70.288 68.868 0.104 0.000 1.046 17 T HN 0.108 nan 8.240 nan 0.000 0.479 18 Y N 1.700 121.794 120.300 -0.343 0.000 2.593 18 Y HA 0.493 5.043 4.550 0.000 0.000 0.331 18 Y C -0.548 175.208 175.900 -0.240 0.000 0.986 18 Y CA -1.015 56.804 58.100 -0.468 0.000 1.262 18 Y CB 0.558 38.406 38.460 -1.021 0.000 1.098 18 Y HN 0.821 nan 8.280 nan 0.000 0.506 19 D N 7.187 127.285 120.400 -0.503 0.000 2.968 19 D HA 0.228 4.868 4.640 -0.000 0.000 0.301 19 D C -2.814 173.204 176.300 -0.469 0.000 1.226 19 D CA -1.291 52.448 54.000 -0.435 0.000 0.746 19 D CB 0.764 41.415 40.800 -0.249 0.000 1.278 19 D HN 0.294 nan 8.370 nan 0.000 0.544 20 P HA 0.183 nan 4.420 nan 0.000 0.272 20 P C -0.214 176.764 177.300 -0.537 0.000 1.223 20 P CA -0.218 62.467 63.100 -0.691 0.000 0.784 20 P CB 0.845 31.790 31.700 -1.259 0.000 0.923 21 T N 2.486 116.795 114.554 -0.408 0.000 2.737 21 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 21 T C 0.007 174.491 174.700 -0.361 0.000 0.922 21 T CA -0.083 61.855 62.100 -0.269 0.000 1.079 21 T CB 0.174 68.958 68.868 -0.140 0.000 0.892 21 T HN 0.345 nan 8.240 nan 0.000 0.514 22 E N 1.814 121.844 120.200 -0.282 0.000 2.234 22 E HA 0.573 4.923 4.350 -0.000 0.000 0.266 22 E C -0.922 175.596 176.600 -0.136 0.000 0.877 22 E CA -0.925 55.339 56.400 -0.228 0.000 0.758 22 E CB 2.498 32.078 29.700 -0.200 0.000 1.170 22 E HN 0.463 nan 8.360 nan 0.000 0.415 23 V N 0.376 120.215 119.914 -0.126 0.000 2.876 23 V HA 0.656 4.776 4.120 -0.000 0.000 0.312 23 V C -1.184 174.867 176.094 -0.071 0.000 1.085 23 V CA -0.811 61.427 62.300 -0.103 0.000 0.945 23 V CB 2.025 33.756 31.823 -0.153 0.000 1.017 23 V HN 0.574 nan 8.190 nan 0.000 0.428 24 K N 3.350 123.728 120.400 -0.036 0.000 2.358 24 K HA 0.690 5.010 4.320 -0.000 0.000 0.260 24 K C 0.510 177.108 176.600 -0.003 0.000 0.956 24 K CA 0.331 56.611 56.287 -0.011 0.000 0.834 24 K CB 1.137 33.643 32.500 0.009 0.000 1.102 24 K HN 2.068 nan 8.250 nan 0.000 0.431 25 G N 3.420 112.221 108.800 0.002 0.000 2.246 25 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.273 25 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.273 25 G C -0.396 174.526 174.900 0.036 0.000 1.055 25 G CA 0.056 45.170 45.100 0.022 0.000 0.851 25 G HN 0.403 nan 8.290 nan 0.000 0.500 26 K N -0.503 119.920 120.400 0.038 0.000 2.118 26 K HA 0.710 5.030 4.320 -0.000 0.000 0.254 26 K C 0.530 177.248 176.600 0.195 0.000 0.961 26 K CA -0.764 55.582 56.287 0.099 0.000 0.876 26 K CB 1.837 34.396 32.500 0.098 0.000 1.077 26 K HN 0.272 nan 8.250 nan 0.000 0.440 27 I N 2.385 123.074 120.570 0.198 0.000 2.441 27 I HA 0.136 4.306 4.170 -0.000 0.000 0.295 27 I C 0.673 176.838 176.117 0.081 0.000 0.994 27 I CA -1.060 60.343 61.300 0.172 0.000 1.144 27 I CB 1.471 39.514 38.000 0.072 0.000 1.314 27 I HN 0.583 nan 8.210 nan 0.000 0.445 28 N N 5.571 124.192 118.700 -0.132 0.000 2.416 28 N HA 0.017 4.757 4.740 -0.000 0.000 0.246 28 N C -0.765 174.585 175.510 -0.266 0.000 1.260 28 N CA -0.280 52.400 53.050 -0.617 0.000 0.897 28 N CB 0.796 38.867 38.487 -0.694 0.000 1.110 28 N HN 0.423 nan 8.380 nan 0.000 0.439 29 E N 0.496 120.539 120.200 -0.262 0.000 2.167 29 E HA 0.394 4.744 4.350 -0.000 0.000 0.284 29 E C 1.124 177.665 176.600 -0.098 0.000 1.016 29 E CA -0.378 55.941 56.400 -0.135 0.000 0.817 29 E CB 0.376 29.999 29.700 -0.128 0.000 1.080 29 E HN 0.882 nan 8.360 nan 0.000 0.397 30 G N 4.549 113.320 108.800 -0.048 0.000 2.697 30 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.240 30 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.240 30 G C -2.510 172.417 174.900 0.045 0.000 1.346 30 G CA -0.819 44.284 45.100 0.006 0.000 0.887 30 G HN 0.478 nan 8.290 nan 0.000 0.569 31 P HA 0.393 nan 4.420 nan 0.000 0.274 31 P C -2.188 175.251 177.300 0.232 0.000 1.246 31 P CA -1.160 62.025 63.100 0.142 0.000 0.795 31 P CB 0.121 31.903 31.700 0.137 0.000 1.006 32 P HA 0.133 nan 4.420 nan 0.000 0.272 32 P C -0.873 176.695 177.300 0.446 0.000 1.223 32 P CA 0.202 63.442 63.100 0.233 0.000 0.784 32 P CB 0.172 31.963 31.700 0.151 0.000 0.923 33 F N 1.674 121.680 119.950 0.094 0.000 2.291 33 F HA 0.204 4.731 4.527 -0.000 0.000 0.368 33 F C 1.485 177.320 175.800 0.060 0.000 1.085 33 F CA -0.303 57.762 58.000 0.107 0.000 1.165 33 F CB -0.626 38.502 39.000 0.212 0.000 1.429 33 F HN 0.411 nan 8.300 nan 0.000 0.503 34 S N 1.943 117.751 115.700 0.179 0.000 4.150 34 S HA -0.295 4.175 4.470 -0.000 0.000 0.575 34 S C 1.684 176.358 174.600 0.123 0.000 1.878 34 S CA 1.646 59.918 58.200 0.119 0.000 4.245 34 S CB -1.317 61.942 63.200 0.099 0.000 0.231 34 S HN 0.819 nan 8.310 nan 0.000 0.469 35 G N 0.750 109.617 108.800 0.112 0.000 3.141 35 G HA2 0.449 4.409 3.960 -0.000 0.000 0.218 35 G HA3 0.449 4.409 3.960 -0.000 0.000 0.218 35 G C -0.022 174.927 174.900 0.082 0.000 1.170 35 G CA 0.764 45.928 45.100 0.108 0.000 0.769 35 G HN 0.547 nan 8.290 nan 0.000 0.546 36 S N -0.532 115.198 115.700 0.049 0.000 2.532 36 S HA 0.734 5.204 4.470 -0.000 0.000 0.301 36 S C -0.741 173.762 174.600 -0.163 0.000 1.083 36 S CA -0.473 57.669 58.200 -0.097 0.000 1.025 36 S CB 2.023 65.090 63.200 -0.221 0.000 1.056 36 S HN 0.116 nan 8.310 nan 0.000 0.494 37 L N 2.164 123.224 121.223 -0.272 0.000 2.381 37 L HA 0.624 4.964 4.340 -0.000 0.000 0.268 37 L C -1.419 175.119 176.870 -0.552 0.000 0.997 37 L CA -0.615 54.048 54.840 -0.295 0.000 0.818 37 L CB 1.310 43.314 42.059 -0.093 0.000 1.310 37 L HN 0.544 nan 8.230 nan 0.000 0.416 38 F N 1.344 121.014 119.950 -0.467 0.000 2.443 38 F HA 0.507 5.034 4.527 -0.000 0.000 0.335 38 F C -0.596 174.831 175.800 -0.622 0.000 1.104 38 F CA -0.412 57.332 58.000 -0.428 0.000 1.013 38 F CB 1.256 39.997 39.000 -0.431 0.000 1.136 38 F HN 0.176 nan 8.300 nan 0.000 0.470 39 Y N 2.113 122.430 120.300 0.029 0.000 2.326 39 Y HA 0.409 4.959 4.550 -0.000 0.000 0.329 39 Y C -0.116 175.775 175.900 -0.015 0.000 0.973 39 Y CA -1.115 56.979 58.100 -0.010 0.000 1.162 39 Y CB 1.520 39.950 38.460 -0.051 0.000 1.147 39 Y HN 0.411 nan 8.280 nan 0.000 0.456 40 K N 1.733 122.180 120.400 0.079 0.000 2.098 40 K HA 0.289 4.609 4.320 -0.000 0.000 0.257 40 K C -0.139 176.480 176.600 0.032 0.000 0.999 40 K CA -0.651 55.652 56.287 0.026 0.000 0.924 40 K CB 0.568 33.058 32.500 -0.016 0.000 1.028 40 K HN 0.784 nan 8.250 nan 0.000 0.466 41 N N 0.598 119.303 118.700 0.008 0.000 2.758 41 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 41 N C -1.056 174.462 175.510 0.014 0.000 1.076 41 N CA 0.083 53.138 53.050 0.007 0.000 0.696 41 N CB -0.823 37.667 38.487 0.006 0.000 0.979 41 N HN 0.315 nan 8.380 nan 0.000 0.550 42 I N 0.336 120.912 120.570 0.010 0.000 2.352 42 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 42 I C -1.841 174.300 176.117 0.039 0.000 1.036 42 I CA -2.471 58.835 61.300 0.010 0.000 1.336 42 I CB 0.099 38.090 38.000 -0.015 0.000 1.407 42 I HN -0.140 nan 8.210 nan 0.000 0.497 43 P HA 0.121 nan 4.420 nan 0.000 0.264 43 P C -1.155 176.216 177.300 0.118 0.000 1.193 43 P CA 0.550 63.681 63.100 0.052 0.000 0.763 43 P CB 0.141 31.849 31.700 0.013 0.000 0.810 44 Y N 2.422 122.691 120.300 -0.052 0.000 2.457 44 Y HA 0.395 4.944 4.550 -0.001 0.000 0.322 44 Y C 0.921 176.791 175.900 -0.050 0.000 1.218 44 Y CA 0.525 58.589 58.100 -0.060 0.000 1.116 44 Y CB 1.031 39.451 38.460 -0.067 0.000 1.335 44 Y HN 0.717 nan 8.280 nan 0.000 0.452 45 G N 3.919 112.470 108.800 -0.415 0.000 2.685 45 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.329 45 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.329 45 G C 0.635 175.492 174.900 -0.073 0.000 1.271 45 G CA 1.046 46.014 45.100 -0.221 0.000 1.003 45 G HN 0.737 nan 8.290 nan 0.000 0.549 46 N N 1.544 120.241 118.700 -0.005 0.000 2.422 46 N HA 0.190 4.930 4.740 -0.000 0.000 0.181 46 N C 1.626 177.142 175.510 0.010 0.000 1.080 46 N CA 1.677 54.725 53.050 -0.003 0.000 0.893 46 N CB 0.420 38.908 38.487 0.002 0.000 0.973 46 N HN 0.866 nan 8.380 nan 0.000 0.456 47 S N -1.556 114.164 115.700 0.034 0.000 4.659 47 S HA 0.353 4.823 4.470 -0.000 0.000 0.164 47 S C -0.027 174.604 174.600 0.052 0.000 1.222 47 S CA -0.202 58.017 58.200 0.031 0.000 1.108 47 S CB 0.877 64.090 63.200 0.022 0.000 2.063 47 S HN 0.120 nan 8.310 nan 0.000 0.747 48 S N 0.880 116.613 115.700 0.055 0.000 2.638 48 S HA 0.848 5.318 4.470 -0.000 0.000 0.274 48 S C -1.056 173.558 174.600 0.024 0.000 1.157 48 S CA -0.689 57.544 58.200 0.054 0.000 0.826 48 S CB 1.308 64.521 63.200 0.021 0.000 1.139 48 S HN 1.451 nan 8.310 nan 0.000 0.474 49 I N -2.030 118.525 120.570 -0.024 0.000 2.865 49 I HA 0.681 4.851 4.170 -0.000 0.000 0.302 49 I C -0.671 175.397 176.117 -0.082 0.000 1.140 49 I CA -0.885 60.348 61.300 -0.112 0.000 1.021 49 I CB 2.055 39.863 38.000 -0.320 0.000 1.233 49 I HN 0.845 nan 8.210 nan 0.000 0.427 50 E N 3.748 123.902 120.200 -0.077 0.000 2.229 50 E HA 0.362 4.712 4.350 -0.000 0.000 0.283 50 E C -1.628 174.942 176.600 -0.050 0.000 1.030 50 E CA -0.782 55.601 56.400 -0.030 0.000 0.836 50 E CB 1.652 31.343 29.700 -0.015 0.000 1.068 50 E HN 0.629 nan 8.360 nan 0.000 0.401 51 L N 5.134 126.349 121.223 -0.013 0.000 2.272 51 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 51 L C -0.703 176.129 176.870 -0.063 0.000 1.032 51 L CA -0.205 54.590 54.840 -0.075 0.000 0.810 51 L CB 1.114 43.127 42.059 -0.078 0.000 1.205 51 L HN 0.444 nan 8.230 nan 0.000 0.422 52 K N 4.810 125.076 120.400 -0.223 0.000 2.292 52 K HA 0.483 4.803 4.320 -0.000 0.000 0.270 52 K C -1.495 174.876 176.600 -0.382 0.000 1.062 52 K CA -0.582 55.406 56.287 -0.498 0.000 0.916 52 K CB 0.866 33.017 32.500 -0.582 0.000 1.166 52 K HN 0.530 nan 8.250 nan 0.000 0.458 53 V N 4.553 124.300 119.914 -0.278 0.000 2.364 53 V HA 0.207 4.327 4.120 -0.000 0.000 0.272 53 V C 0.268 176.267 176.094 -0.159 0.000 1.036 53 V CA -0.520 61.682 62.300 -0.163 0.000 0.880 53 V CB 1.030 32.833 31.823 -0.033 0.000 0.991 53 V HN 0.840 nan 8.190 nan 0.000 0.460 57 S N -1.452 114.309 115.700 0.103 0.000 2.537 57 S HA 0.564 5.034 4.470 -0.000 0.000 0.270 57 S C 0.581 175.241 174.600 0.100 0.000 1.142 57 S CA -0.176 58.076 58.200 0.087 0.000 0.870 57 S CB 1.597 64.837 63.200 0.067 0.000 1.112 57 S HN -0.152 nan 8.310 nan 0.000 0.466 58 V N 1.958 121.922 119.914 0.084 0.000 2.392 58 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 58 V C 2.751 178.901 176.094 0.093 0.000 1.059 58 V CA 2.478 64.831 62.300 0.088 0.000 1.051 58 V CB -1.011 30.853 31.823 0.068 0.000 0.658 58 V HN 1.059 nan 8.190 nan 0.000 0.455 59 E N 0.283 120.529 120.200 0.076 0.000 2.070 59 E HA -0.293 4.057 4.350 -0.000 0.000 0.197 59 E C 2.269 178.929 176.600 0.100 0.000 1.004 59 E CA 1.710 58.152 56.400 0.069 0.000 0.805 59 E CB -0.061 29.659 29.700 0.033 0.000 0.744 59 E HN 0.598 nan 8.360 nan 0.000 0.451 60 K N 0.016 120.488 120.400 0.121 0.000 2.026 60 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 60 K C 2.238 179.038 176.600 0.332 0.000 1.048 60 K CA 1.115 57.526 56.287 0.207 0.000 0.929 60 K CB -0.207 32.444 32.500 0.251 0.000 0.713 60 K HN 0.154 nan 8.250 nan 0.000 0.439 61 A N 2.123 125.101 122.820 0.264 0.000 1.908 61 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 61 A C 1.810 179.523 177.584 0.214 0.000 1.181 61 A CA 1.825 54.015 52.037 0.255 0.000 0.627 61 A CB -0.574 18.527 19.000 0.169 0.000 0.818 61 A HN 0.248 nan 8.150 nan 0.000 0.445 62 N N -1.038 117.757 118.700 0.159 0.000 2.166 62 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 62 N C 1.383 176.943 175.510 0.083 0.000 1.019 62 N CA 1.454 54.570 53.050 0.111 0.000 0.856 62 N CB -0.623 37.919 38.487 0.091 0.000 0.993 62 N HN 0.558 nan 8.380 nan 0.000 0.426 63 F N 0.580 120.484 119.950 -0.076 0.000 2.134 63 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 63 F C 1.552 177.196 175.800 -0.259 0.000 1.097 63 F CA 1.288 59.144 58.000 -0.240 0.000 1.264 63 F CB -0.297 38.430 39.000 -0.456 0.000 1.001 63 F HN -0.112 nan 8.300 nan 0.000 0.479 64 F N 0.499 120.471 119.950 0.036 0.000 2.743 64 F HA 0.121 4.649 4.527 0.000 0.000 0.297 64 F C 1.531 177.304 175.800 -0.046 0.000 1.131 64 F CA 0.372 58.346 58.000 -0.042 0.000 1.426 64 F CB -1.187 37.890 39.000 0.129 0.000 1.116 64 F HN -0.126 nan 8.300 nan 0.000 0.583 65 S N 0.393 116.160 115.700 0.112 0.000 2.544 65 S HA 0.356 4.826 4.470 -0.000 0.000 0.290 65 S C 1.408 176.013 174.600 0.008 0.000 1.276 65 S CA 0.014 58.251 58.200 0.062 0.000 1.075 65 S CB 0.544 63.776 63.200 0.053 0.000 0.849 65 S HN 0.796 nan 8.310 nan 0.000 0.494 66 G N 2.563 111.372 108.800 0.015 0.000 2.184 66 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 66 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 66 G C -0.095 174.808 174.900 0.006 0.000 0.975 66 G CA 0.493 45.594 45.100 0.002 0.000 0.642 66 G HN 0.825 nan 8.290 nan 0.000 0.536 67 K N 0.070 120.484 120.400 0.025 0.000 2.156 67 K HA 0.576 4.896 4.320 -0.000 0.000 0.254 67 K C 0.513 177.168 176.600 0.091 0.000 0.950 67 K CA -0.948 55.357 56.287 0.029 0.000 0.849 67 K CB 1.323 33.811 32.500 -0.021 0.000 1.100 67 K HN 0.159 nan 8.250 nan 0.000 0.434 68 R N 1.297 121.842 120.500 0.075 0.000 2.442 68 R HA 0.131 4.471 4.340 -0.000 0.000 0.291 68 R C -0.087 176.272 176.300 0.098 0.000 1.069 68 R CA -0.278 55.874 56.100 0.086 0.000 1.022 68 R CB 0.403 30.739 30.300 0.060 0.000 0.976 68 R HN 0.419 nan 8.270 nan 0.000 0.443 69 V N -0.978 118.986 119.914 0.082 0.000 3.040 69 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 69 V C -0.822 175.246 176.094 -0.043 0.000 1.115 69 V CA -1.229 61.085 62.300 0.023 0.000 0.998 69 V CB 2.515 34.319 31.823 -0.032 0.000 1.042 69 V HN 0.506 nan 8.190 nan 0.000 0.433 70 D N 2.313 122.683 120.400 -0.050 0.000 2.175 70 D HA 0.664 5.304 4.640 -0.000 0.000 0.248 70 D C -0.469 175.755 176.300 -0.126 0.000 1.047 70 D CA 0.091 54.052 54.000 -0.065 0.000 0.883 70 D CB 2.239 43.037 40.800 -0.004 0.000 1.180 70 D HN 0.626 nan 8.370 nan 0.000 0.438 71 I N 1.389 121.870 120.570 -0.148 0.000 2.433 71 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 71 I C -0.910 175.183 176.117 -0.040 0.000 1.001 71 I CA -0.937 60.259 61.300 -0.174 0.000 1.119 71 I CB 1.695 39.495 38.000 -0.332 0.000 1.289 71 I HN 0.165 nan 8.210 nan 0.000 0.438 72 F N 5.288 125.146 119.950 -0.154 0.000 2.659 72 F HA 0.560 5.087 4.527 0.001 0.000 0.342 72 F C -0.510 175.209 175.800 -0.136 0.000 1.168 72 F CA -0.017 57.910 58.000 -0.121 0.000 1.003 72 F CB 1.518 40.468 39.000 -0.084 0.000 1.267 72 F HN 0.407 nan 8.300 nan 0.000 0.463 73 T N 6.154 120.590 114.554 -0.196 0.000 2.853 73 T HA 0.533 4.883 4.350 -0.000 0.000 0.311 73 T C -1.607 173.007 174.700 -0.144 0.000 1.307 73 T CA -0.586 61.457 62.100 -0.095 0.000 1.019 73 T CB 1.304 70.125 68.868 -0.078 0.000 1.264 73 T HN 0.476 nan 8.240 nan 0.000 0.497 74 L N 4.216 125.421 121.223 -0.031 0.000 2.272 74 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 74 L C 0.614 177.523 176.870 0.065 0.000 1.032 74 L CA -0.902 53.937 54.840 -0.003 0.000 0.810 74 L CB 1.117 43.198 42.059 0.036 0.000 1.205 74 L HN 0.668 nan 8.230 nan 0.000 0.422 75 E N 4.498 124.713 120.200 0.026 0.000 2.280 75 E HA 0.379 4.729 4.350 -0.000 0.000 0.261 75 E C -1.385 175.290 176.600 0.125 0.000 1.088 75 E CA -0.408 55.996 56.400 0.008 0.000 0.915 75 E CB 1.854 31.480 29.700 -0.124 0.000 1.141 75 E HN 0.473 nan 8.360 nan 0.000 0.433 76 Y N -2.213 118.050 120.300 -0.062 0.000 2.655 76 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 76 Y C -0.896 174.971 175.900 -0.055 0.000 1.154 76 Y CA -1.250 56.829 58.100 -0.035 0.000 1.055 76 Y CB 1.019 39.477 38.460 -0.003 0.000 1.295 76 Y HN 0.266 nan 8.280 nan 0.000 0.465 77 S N 4.287 120.027 115.700 0.067 0.000 2.481 77 S HA 0.458 4.928 4.470 -0.000 0.000 0.276 77 S C -2.552 172.032 174.600 -0.026 0.000 1.247 77 S CA -0.741 57.444 58.200 -0.025 0.000 1.053 77 S CB 0.229 63.453 63.200 0.040 0.000 0.925 77 S HN 0.503 nan 8.310 nan 0.000 0.491 78 P HA 0.544 nan 4.420 nan 0.000 0.298 78 P C -3.023 174.256 177.300 -0.035 0.000 1.341 78 P CA -2.429 60.610 63.100 -0.101 0.000 1.032 78 P CB 1.931 33.488 31.700 -0.238 0.000 1.386 79 P HA 0.176 nan 4.420 nan 0.000 0.239 79 P C -0.083 177.238 177.300 0.036 0.000 1.880 79 P CA -0.109 63.019 63.100 0.047 0.000 1.088 79 P CB 0.073 31.807 31.700 0.056 0.000 1.721 80 S N 0.061 115.775 115.700 0.024 0.000 7.069 80 S HA 0.041 4.511 4.470 -0.000 0.000 0.089 80 S C -0.478 174.126 174.600 0.006 0.000 1.517 80 S CA 0.076 58.285 58.200 0.016 0.000 0.930 80 S CB -0.433 62.774 63.200 0.012 0.000 1.082 80 S HN 0.312 nan 8.310 nan 0.000 0.532 81 N N 1.264 119.962 118.700 -0.004 0.000 3.585 81 N HA 0.655 5.395 4.740 -0.000 0.000 0.298 81 N C -0.060 175.431 175.510 -0.031 0.000 1.392 81 N CA -0.096 52.942 53.050 -0.019 0.000 0.683 81 N CB -0.038 38.441 38.487 -0.015 0.000 3.422 81 N HN 0.842 nan 8.380 nan 0.000 0.473 82 S N -0.504 115.174 115.700 -0.036 0.000 2.521 82 S HA 0.226 4.696 4.470 -0.000 0.000 0.278 82 S C 0.625 175.203 174.600 -0.036 0.000 1.140 82 S CA 0.113 58.295 58.200 -0.029 0.000 1.028 82 S CB -0.120 63.064 63.200 -0.026 0.000 1.203 82 S HN 0.758 nan 8.310 nan 0.000 0.491 83 N N -0.098 118.589 118.700 -0.021 0.000 2.463 83 N HA 0.049 4.789 4.740 -0.000 0.000 0.181 83 N C 1.164 176.659 175.510 -0.024 0.000 1.078 83 N CA 0.776 53.821 53.050 -0.009 0.000 0.902 83 N CB -0.703 37.795 38.487 0.019 0.000 0.970 83 N HN 0.754 nan 8.380 nan 0.000 0.451 84 I N -4.180 116.365 120.570 -0.042 0.000 3.914 84 I HA 0.394 4.564 4.170 -0.000 0.000 0.333 84 I C -0.642 175.416 176.117 -0.098 0.000 1.449 84 I CA -0.570 60.695 61.300 -0.058 0.000 1.135 84 I CB 0.123 38.105 38.000 -0.031 0.000 1.073 84 I HN -0.106 nan 8.210 nan 0.000 0.401 85 K N 2.026 122.355 120.400 -0.119 0.000 2.471 85 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 85 K C -0.918 175.559 176.600 -0.205 0.000 0.938 85 K CA -0.791 55.415 56.287 -0.134 0.000 0.796 85 K CB 2.187 34.639 32.500 -0.080 0.000 1.161 85 K HN -0.051 nan 8.250 nan 0.000 0.425 86 K N 1.739 121.976 120.400 -0.271 0.000 2.443 86 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 86 K C -0.776 175.588 176.600 -0.394 0.000 0.972 86 K CA -1.024 55.047 56.287 -0.361 0.000 0.833 86 K CB 1.741 33.960 32.500 -0.469 0.000 1.317 86 K HN 0.474 nan 8.250 nan 0.000 0.441 87 N N -0.134 118.205 118.700 -0.602 0.000 2.404 87 N HA 0.529 5.269 4.740 -0.000 0.000 0.297 87 N C -0.807 174.301 175.510 -0.671 0.000 1.163 87 N CA -0.394 52.212 53.050 -0.741 0.000 0.864 87 N CB 1.725 39.518 38.487 -1.157 0.000 1.247 87 N HN 0.687 nan 8.380 nan 0.000 0.510 88 S N -0.567 114.876 115.700 -0.429 0.000 2.643 88 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 88 S C -1.963 172.517 174.600 -0.201 0.000 1.166 88 S CA -0.760 57.356 58.200 -0.139 0.000 0.815 88 S CB 0.955 64.099 63.200 -0.094 0.000 1.139 88 S HN 0.357 nan 8.310 nan 0.000 0.472 89 Y N 0.879 121.275 120.300 0.160 0.000 2.350 89 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 89 Y C 1.238 177.196 175.900 0.097 0.000 0.961 89 Y CA 0.620 58.800 58.100 0.135 0.000 1.100 89 Y CB 1.537 40.099 38.460 0.169 0.000 1.179 89 Y HN 1.472 nan 8.280 nan 0.000 0.454 90 G N 1.916 110.837 108.800 0.202 0.000 2.581 90 G HA2 0.065 4.025 3.960 -0.000 0.000 0.291 90 G HA3 0.065 4.025 3.960 -0.000 0.000 0.291 90 G C 0.906 175.807 174.900 0.001 0.000 1.277 90 G CA 0.401 45.558 45.100 0.096 0.000 0.959 90 G HN 1.940 nan 8.290 nan 0.000 0.554 91 G N -1.972 106.807 108.800 -0.034 0.000 2.141 91 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.242 91 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.242 91 G C 0.291 175.121 174.900 -0.116 0.000 0.982 91 G CA 0.746 45.812 45.100 -0.057 0.000 0.662 91 G HN 1.409 nan 8.290 nan 0.000 0.527 92 I N 1.909 122.353 120.570 -0.211 0.000 2.377 92 I HA 0.570 4.740 4.170 -0.000 0.000 0.293 92 I C 0.481 176.391 176.117 -0.345 0.000 0.987 92 I CA -0.227 60.855 61.300 -0.363 0.000 1.185 92 I CB 1.958 39.581 38.000 -0.628 0.000 1.341 92 I HN 0.246 nan 8.210 nan 0.000 0.455 93 T N 4.068 118.506 114.554 -0.194 0.000 2.893 93 T HA 0.549 4.899 4.350 -0.000 0.000 0.293 93 T C -0.327 174.424 174.700 0.084 0.000 1.027 93 T CA -0.913 61.181 62.100 -0.009 0.000 0.988 93 T CB 1.395 70.276 68.868 0.022 0.000 1.043 93 T HN 0.270 nan 8.240 nan 0.000 0.461 94 L N 2.434 123.823 121.223 0.276 0.000 2.543 94 L HA 0.075 4.415 4.340 -0.000 0.000 0.285 94 L C 1.535 178.486 176.870 0.135 0.000 1.236 94 L CA -0.165 54.820 54.840 0.242 0.000 0.871 94 L CB 0.399 42.623 42.059 0.275 0.000 1.121 94 L HN 0.886 nan 8.230 nan 0.000 0.501 95 S N 0.069 115.830 115.700 0.101 0.000 2.388 95 S HA -0.048 4.422 4.470 -0.000 0.000 0.223 95 S C 0.219 174.863 174.600 0.073 0.000 1.034 95 S CA 0.288 58.531 58.200 0.072 0.000 0.963 95 S CB -0.026 63.208 63.200 0.056 0.000 0.827 95 S HN 0.669 nan 8.310 nan 0.000 0.481 96 D N 1.181 121.625 120.400 0.074 0.000 2.434 96 D HA 0.375 5.015 4.640 -0.000 0.000 0.252 96 D C 1.134 177.476 176.300 0.070 0.000 1.185 96 D CA 0.919 54.957 54.000 0.062 0.000 0.886 96 D CB 0.325 41.157 40.800 0.052 0.000 1.148 96 D HN 0.359 nan 8.370 nan 0.000 0.483 97 G N 3.258 112.093 108.800 0.059 0.000 2.166 97 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.260 97 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.260 97 G C 1.078 176.021 174.900 0.071 0.000 0.986 97 G CA 0.471 45.607 45.100 0.060 0.000 0.683 97 G HN 0.538 nan 8.290 nan 0.000 0.527 98 N N -0.623 118.123 118.700 0.077 0.000 2.236 98 N HA 0.143 4.883 4.740 -0.000 0.000 0.196 98 N C 1.004 176.557 175.510 0.072 0.000 1.114 98 N CA -0.000 53.103 53.050 0.089 0.000 0.859 98 N CB 0.129 38.676 38.487 0.099 0.000 0.982 98 N HN 0.469 nan 8.380 nan 0.000 0.493 99 R N 1.098 121.633 120.500 0.057 0.000 2.390 99 R HA 0.388 4.728 4.340 -0.000 0.000 0.291 99 R C -0.390 175.937 176.300 0.045 0.000 1.070 99 R CA -0.203 55.926 56.100 0.049 0.000 1.014 99 R CB 0.055 30.380 30.300 0.043 0.000 1.007 99 R HN 0.279 nan 8.270 nan 0.000 0.466 100 I N -1.056 119.540 120.570 0.044 0.000 2.969 100 I HA 0.539 4.709 4.170 -0.000 0.000 0.307 100 I C -0.972 175.168 176.117 0.038 0.000 1.149 100 I CA -1.350 59.972 61.300 0.038 0.000 1.008 100 I CB 2.303 40.326 38.000 0.039 0.000 1.232 100 I HN 0.327 nan 8.210 nan 0.000 0.435 101 D N 3.240 123.659 120.400 0.033 0.000 2.399 101 D HA 0.116 4.756 4.640 -0.000 0.000 0.241 101 D C -0.228 176.095 176.300 0.038 0.000 1.133 101 D CA 0.007 54.027 54.000 0.034 0.000 0.890 101 D CB 0.717 41.534 40.800 0.028 0.000 1.201 101 D HN 0.318 nan 8.370 nan 0.000 0.432 102 K N 1.631 122.057 120.400 0.043 0.000 2.477 102 K HA -0.127 4.193 4.320 -0.000 0.000 0.275 102 K C 0.196 176.826 176.600 0.050 0.000 1.054 102 K CA 0.430 56.747 56.287 0.050 0.000 1.135 102 K CB -0.020 32.513 32.500 0.055 0.000 0.854 102 K HN 0.242 nan 8.250 nan 0.000 0.484 103 K N 3.674 124.106 120.400 0.053 0.000 2.265 103 K HA 0.165 4.485 4.320 -0.000 0.000 0.267 103 K C -0.523 176.124 176.600 0.078 0.000 0.994 103 K CA -0.442 55.879 56.287 0.057 0.000 0.860 103 K CB 0.574 33.106 32.500 0.052 0.000 1.099 103 K HN 0.283 nan 8.250 nan 0.000 0.448 104 N N 4.604 123.365 118.700 0.102 0.000 2.497 104 N HA 0.117 4.857 4.740 -0.000 0.000 0.271 104 N C -0.307 175.303 175.510 0.168 0.000 1.142 104 N CA -0.157 52.995 53.050 0.171 0.000 0.965 104 N CB 0.468 39.128 38.487 0.288 0.000 1.077 104 N HN 0.475 nan 8.380 nan 0.000 0.462 105 I N 3.132 123.800 120.570 0.163 0.000 2.395 105 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 105 I C -1.916 174.313 176.117 0.186 0.000 1.023 105 I CA -2.528 58.852 61.300 0.134 0.000 1.350 105 I CB 0.311 38.362 38.000 0.085 0.000 1.409 105 I HN 0.140 nan 8.210 nan 0.000 0.507 106 P HA 0.124 nan 4.420 nan 0.000 0.267 106 P C -0.655 176.650 177.300 0.009 0.000 1.209 106 P CA 0.132 63.337 63.100 0.175 0.000 0.763 106 P CB 0.562 32.324 31.700 0.103 0.000 0.816 107 V N 4.934 124.724 119.914 -0.207 0.000 2.588 107 V HA 0.376 4.496 4.120 -0.000 0.000 0.304 107 V C -0.260 175.471 176.094 -0.606 0.000 1.042 107 V CA -0.615 61.331 62.300 -0.590 0.000 0.877 107 V CB 2.039 33.081 31.823 -1.303 0.000 0.996 107 V HN 0.450 nan 8.190 nan 0.000 0.425 108 N N 4.444 122.859 118.700 -0.475 0.000 2.342 108 N HA 0.654 5.394 4.740 -0.000 0.000 0.293 108 N C -1.053 174.020 175.510 -0.728 0.000 1.026 108 N CA -0.337 52.371 53.050 -0.570 0.000 0.857 108 N CB 2.710 40.961 38.487 -0.393 0.000 1.256 108 N HN 0.532 nan 8.380 nan 0.000 0.484 109 I N 2.291 122.359 120.570 -0.836 0.000 2.406 109 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 109 I C -0.812 174.784 176.117 -0.869 0.000 0.999 109 I CA -0.613 60.237 61.300 -0.750 0.000 1.124 109 I CB 0.840 38.458 38.000 -0.637 0.000 1.289 109 I HN 0.247 nan 8.210 nan 0.000 0.441 110 F N 6.092 125.796 119.950 -0.410 0.000 2.546 110 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 110 F C -0.076 175.602 175.800 -0.202 0.000 1.076 110 F CA -0.711 57.151 58.000 -0.230 0.000 0.928 110 F CB 1.771 40.692 39.000 -0.132 0.000 1.189 110 F HN 0.143 nan 8.300 nan 0.000 0.465 111 I N 2.506 123.135 120.570 0.099 0.000 2.410 111 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 111 I C -0.670 175.548 176.117 0.170 0.000 1.009 111 I CA -0.649 60.714 61.300 0.105 0.000 1.111 111 I CB 1.307 39.384 38.000 0.127 0.000 1.262 111 I HN 0.638 nan 8.210 nan 0.000 0.443 112 D N 5.674 126.169 120.400 0.158 0.000 2.692 112 D HA -0.220 4.420 4.640 -0.000 0.000 0.233 112 D C 1.175 177.549 176.300 0.124 0.000 1.172 112 D CA 1.382 55.455 54.000 0.122 0.000 0.636 112 D CB -0.619 40.240 40.800 0.099 0.000 1.028 112 D HN 1.181 nan 8.370 nan 0.000 0.419 113 G N -1.783 107.121 108.800 0.174 0.000 2.179 113 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 113 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 113 G C 0.393 175.473 174.900 0.300 0.000 0.977 113 G CA 0.269 45.459 45.100 0.150 0.000 0.641 113 G HN 0.544 nan 8.290 nan 0.000 0.533 114 V N 1.477 121.564 119.914 0.288 0.000 2.364 114 V HA 0.475 4.594 4.120 -0.000 0.000 0.272 114 V C 0.720 176.931 176.094 0.194 0.000 1.036 114 V CA -0.376 62.062 62.300 0.230 0.000 0.880 114 V CB 1.494 33.411 31.823 0.158 0.000 0.991 114 V HN 0.511 nan 8.190 nan 0.000 0.460 115 Q N 4.007 123.880 119.800 0.122 0.000 2.361 115 Q HA 0.162 4.502 4.340 -0.000 0.000 0.276 115 Q C -0.312 175.631 176.000 -0.094 0.000 1.022 115 Q CA 0.292 55.979 55.803 -0.193 0.000 0.898 115 Q CB 0.611 29.221 28.738 -0.212 0.000 1.246 115 Q HN 0.653 nan 8.270 nan 0.000 0.410 116 Q N 2.037 121.741 119.800 -0.160 0.000 2.297 116 Q HA 0.372 4.712 4.340 -0.000 0.000 0.269 116 Q C -0.820 175.225 176.000 0.074 0.000 1.051 116 Q CA -0.914 54.916 55.803 0.046 0.000 0.869 116 Q CB 1.118 29.934 28.738 0.129 0.000 1.346 116 Q HN 0.527 nan 8.270 nan 0.000 0.457 117 K N 1.225 121.728 120.400 0.171 0.000 2.485 117 K HA 0.067 4.387 4.320 -0.000 0.000 0.277 117 K C -0.688 176.034 176.600 0.203 0.000 0.990 117 K CA 0.390 56.757 56.287 0.133 0.000 0.994 117 K CB 0.093 32.646 32.500 0.087 0.000 0.906 117 K HN 0.557 nan 8.250 nan 0.000 0.488 118 Y N 0.002 120.270 120.300 -0.054 0.000 2.401 118 Y HA 0.147 4.696 4.550 -0.000 0.000 0.330 118 Y C -0.736 175.030 175.900 -0.223 0.000 1.071 118 Y CA -0.543 57.454 58.100 -0.172 0.000 1.049 118 Y CB 1.821 40.057 38.460 -0.372 0.000 1.239 118 Y HN 0.540 nan 8.280 nan 0.000 0.437 119 S N 4.774 119.932 115.700 -0.903 0.000 2.480 119 S HA 0.318 4.787 4.470 -0.000 0.000 0.286 119 S C -0.396 173.661 174.600 -0.906 0.000 1.180 119 S CA -0.282 57.546 58.200 -0.620 0.000 1.075 119 S CB 0.391 63.400 63.200 -0.319 0.000 0.996 119 S HN 0.717 nan 8.310 nan 0.000 0.487 120 Y N 2.387 122.490 120.300 -0.328 0.000 2.457 120 Y HA 0.141 4.691 4.550 0.000 0.000 0.263 120 Y C 2.102 177.943 175.900 -0.099 0.000 1.164 120 Y CA 0.299 58.296 58.100 -0.171 0.000 1.274 120 Y CB 0.461 38.896 38.460 -0.043 0.000 1.097 120 Y HN 0.808 nan 8.280 nan 0.000 0.523 121 T N -3.858 110.701 114.554 0.009 0.000 3.182 121 T HA 0.246 4.596 4.350 -0.000 0.000 0.277 121 T C -0.269 174.436 174.700 0.008 0.000 1.013 121 T CA -0.425 61.691 62.100 0.026 0.000 0.900 121 T CB -0.026 68.856 68.868 0.024 0.000 1.098 121 T HN -0.175 nan 8.240 nan 0.000 0.543 122 D N 0.466 120.861 120.400 -0.008 0.000 2.326 122 D HA 0.525 5.165 4.640 -0.000 0.000 0.251 122 D C 1.379 177.706 176.300 0.045 0.000 1.023 122 D CA -1.163 52.851 54.000 0.022 0.000 0.966 122 D CB 1.350 42.175 40.800 0.043 0.000 1.156 122 D HN -0.005 nan 8.370 nan 0.000 0.494 123 I N 0.302 120.905 120.570 0.055 0.000 2.208 123 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 123 I C 2.018 178.173 176.117 0.064 0.000 1.097 123 I CA 1.408 62.742 61.300 0.056 0.000 1.363 123 I CB -0.135 37.897 38.000 0.052 0.000 1.051 123 I HN 0.299 nan 8.210 nan 0.000 0.413 124 S N -1.140 114.626 115.700 0.110 0.000 2.593 124 S HA 0.069 4.539 4.470 -0.000 0.000 0.217 124 S C 0.912 175.669 174.600 0.261 0.000 0.966 124 S CA -0.339 57.965 58.200 0.173 0.000 0.914 124 S CB -0.804 62.557 63.200 0.270 0.000 0.776 124 S HN 0.243 nan 8.310 nan 0.000 0.523 125 T N 3.282 117.923 114.554 0.145 0.000 2.923 125 T HA 0.111 4.461 4.350 -0.000 0.000 0.304 125 T C 0.126 174.872 174.700 0.076 0.000 1.044 125 T CA 0.062 62.164 62.100 0.004 0.000 1.141 125 T CB 0.440 69.274 68.868 -0.058 0.000 1.023 125 T HN 0.200 nan 8.240 nan 0.000 0.533 126 V N 5.274 125.242 119.914 0.090 0.000 2.450 126 V HA 0.356 4.476 4.120 -0.000 0.000 0.281 126 V C 0.651 176.797 176.094 0.087 0.000 1.019 126 V CA 0.093 62.443 62.300 0.082 0.000 1.062 126 V CB -0.283 31.560 31.823 0.035 0.000 0.979 126 V HN 1.113 nan 8.190 nan 0.000 0.477 127 S N 3.291 119.032 115.700 0.068 0.000 2.625 127 S HA 0.829 5.299 4.470 -0.000 0.000 0.271 127 S C -0.710 173.911 174.600 0.035 0.000 1.161 127 S CA -0.562 57.678 58.200 0.067 0.000 0.820 127 S CB 2.540 65.788 63.200 0.080 0.000 1.137 127 S HN 0.715 nan 8.310 nan 0.000 0.470 128 T N 0.031 114.605 114.554 0.035 0.000 2.889 128 T HA 0.451 4.801 4.350 -0.000 0.000 0.315 128 T C -1.470 173.252 174.700 0.036 0.000 1.291 128 T CA -0.315 61.794 62.100 0.014 0.000 1.028 128 T CB 1.538 70.391 68.868 -0.026 0.000 1.235 128 T HN 0.818 nan 8.240 nan 0.000 0.491 129 D N 2.194 122.618 120.400 0.040 0.000 2.395 129 D HA 0.190 4.830 4.640 -0.000 0.000 0.226 129 D C -0.077 176.251 176.300 0.047 0.000 1.146 129 D CA -0.221 53.808 54.000 0.048 0.000 0.830 129 D CB 0.153 40.987 40.800 0.056 0.000 0.958 129 D HN 0.362 nan 8.370 nan 0.000 0.501 130 K N 0.526 120.951 120.400 0.043 0.000 2.345 130 K HA 0.208 4.528 4.320 -0.000 0.000 0.255 130 K C 0.828 177.474 176.600 0.078 0.000 0.934 130 K CA -0.771 55.548 56.287 0.053 0.000 0.801 130 K CB 3.021 35.541 32.500 0.034 0.000 1.137 130 K HN -0.218 nan 8.250 nan 0.000 0.424 131 K N 2.093 122.556 120.400 0.105 0.000 2.002 131 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 131 K C 0.032 176.796 176.600 0.274 0.000 1.048 131 K CA 1.605 57.990 56.287 0.162 0.000 0.930 131 K CB 0.265 32.855 32.500 0.149 0.000 0.714 131 K HN 0.617 nan 8.250 nan 0.000 0.438 132 E N 0.936 121.260 120.200 0.208 0.000 2.133 132 E HA 0.239 4.589 4.350 -0.000 0.000 0.274 132 E C -1.875 174.735 176.600 0.016 0.000 0.930 132 E CA -0.664 55.781 56.400 0.075 0.000 0.770 132 E CB 1.880 31.580 29.700 -0.001 0.000 1.104 132 E HN 0.070 nan 8.360 nan 0.000 0.403 133 V N 3.899 123.794 119.914 -0.031 0.000 2.823 133 V HA 0.460 4.580 4.120 -0.000 0.000 0.312 133 V C -0.273 175.759 176.094 -0.103 0.000 1.072 133 V CA -0.345 61.918 62.300 -0.062 0.000 0.937 133 V CB 2.199 33.984 31.823 -0.062 0.000 1.013 133 V HN 0.917 nan 8.190 nan 0.000 0.430 134 T N 4.188 118.668 114.554 -0.124 0.000 2.918 134 T HA 0.249 4.599 4.350 -0.000 0.000 0.302 134 T C 1.291 175.867 174.700 -0.206 0.000 1.045 134 T CA -0.504 61.512 62.100 -0.141 0.000 1.114 134 T CB 0.764 69.559 68.868 -0.121 0.000 0.965 134 T HN 0.456 nan 8.240 nan 0.000 0.540 135 I N 1.338 121.763 120.570 -0.243 0.000 2.264 135 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 135 I C 2.679 178.598 176.117 -0.330 0.000 1.111 135 I CA 1.476 62.511 61.300 -0.442 0.000 1.382 135 I CB -1.494 36.182 38.000 -0.539 0.000 1.060 135 I HN 0.910 nan 8.210 nan 0.000 0.418 136 Q N 1.112 120.752 119.800 -0.265 0.000 2.045 136 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 136 Q C 2.233 178.074 176.000 -0.265 0.000 0.991 136 Q CA 2.415 57.909 55.803 -0.514 0.000 0.851 136 Q CB -0.142 28.149 28.738 -0.745 0.000 0.911 136 Q HN 0.580 nan 8.270 nan 0.000 0.418 137 E N -0.081 119.955 120.200 -0.273 0.000 2.058 137 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 137 E C 2.071 178.476 176.600 -0.324 0.000 0.997 137 E CA 1.420 57.476 56.400 -0.573 0.000 0.801 137 E CB -0.165 29.015 29.700 -0.867 0.000 0.746 137 E HN 0.488 nan 8.360 nan 0.000 0.450 138 L N 0.586 121.705 121.223 -0.173 0.000 2.093 138 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 138 L C 2.420 179.420 176.870 0.217 0.000 1.085 138 L CA 1.109 55.965 54.840 0.026 0.000 0.755 138 L CB -0.450 41.666 42.059 0.095 0.000 0.904 138 L HN 0.219 nan 8.230 nan 0.000 0.435 139 D N 0.181 120.726 120.400 0.242 0.000 2.097 139 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 139 D C 2.200 178.690 176.300 0.316 0.000 0.989 139 D CA 1.094 55.341 54.000 0.411 0.000 0.827 139 D CB 0.092 41.196 40.800 0.506 0.000 0.966 139 D HN -0.016 nan 8.370 nan 0.000 0.456 140 V N 0.589 120.715 119.914 0.353 0.000 2.287 140 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 140 V C 2.457 178.867 176.094 0.525 0.000 1.053 140 V CA 1.949 64.569 62.300 0.534 0.000 1.027 140 V CB -0.411 31.762 31.823 0.583 0.000 0.646 140 V HN 0.223 nan 8.190 nan 0.000 0.447 141 K N -0.155 120.489 120.400 0.407 0.000 2.057 141 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 141 K C 2.417 179.206 176.600 0.315 0.000 1.049 141 K CA 1.676 58.178 56.287 0.358 0.000 0.931 141 K CB -0.305 32.311 32.500 0.194 0.000 0.714 141 K HN 0.376 nan 8.250 nan 0.000 0.440 142 S N 0.793 116.630 115.700 0.227 0.000 2.355 142 S HA -0.079 4.391 4.470 -0.000 0.000 0.222 142 S C 1.825 176.518 174.600 0.155 0.000 1.031 142 S CA 1.059 59.342 58.200 0.138 0.000 0.993 142 S CB -0.106 63.111 63.200 0.028 0.000 0.859 142 S HN 0.275 nan 8.310 nan 0.000 0.453 143 R N -0.434 120.147 120.500 0.136 0.000 2.115 143 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 143 R C 2.163 178.611 176.300 0.246 0.000 1.111 143 R CA 1.137 57.273 56.100 0.060 0.000 0.976 143 R CB -0.409 29.763 30.300 -0.213 0.000 0.870 143 R HN 0.470 nan 8.270 nan 0.000 0.445 144 Y N 0.511 120.983 120.300 0.288 0.000 2.145 144 Y HA -0.304 4.246 4.550 -0.000 0.000 0.286 144 Y C 2.148 178.179 175.900 0.219 0.000 1.145 144 Y CA 1.334 59.608 58.100 0.291 0.000 1.148 144 Y CB -0.613 38.047 38.460 0.333 0.000 0.981 144 Y HN 0.036 nan 8.280 nan 0.000 0.507 145 Y N 0.121 120.453 120.300 0.054 0.000 2.128 145 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 145 Y C 2.194 178.149 175.900 0.092 0.000 1.154 145 Y CA 2.084 60.217 58.100 0.055 0.000 1.149 145 Y CB -0.478 38.093 38.460 0.185 0.000 0.976 145 Y HN 0.158 nan 8.280 nan 0.000 0.505 146 L N -0.137 121.247 121.223 0.269 0.000 2.046 146 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 146 L C 2.558 179.458 176.870 0.050 0.000 1.077 146 L CA 1.770 56.712 54.840 0.170 0.000 0.747 146 L CB -0.610 41.401 42.059 -0.081 0.000 0.896 146 L HN 0.279 nan 8.230 nan 0.000 0.432 147 Q N 0.791 120.562 119.800 -0.049 0.000 2.079 147 Q HA -0.234 4.106 4.340 -0.000 0.000 0.200 147 Q C 2.108 178.019 176.000 -0.148 0.000 0.974 147 Q CA 1.799 57.579 55.803 -0.038 0.000 0.840 147 Q CB -0.145 28.659 28.738 0.110 0.000 0.898 147 Q HN 0.279 nan 8.270 nan 0.000 0.430 148 K N -1.241 118.915 120.400 -0.407 0.000 2.063 148 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 148 K C 1.583 177.793 176.600 -0.649 0.000 1.048 148 K CA 1.651 57.566 56.287 -0.621 0.000 0.928 148 K CB -0.133 31.778 32.500 -0.981 0.000 0.713 148 K HN 0.446 nan 8.250 nan 0.000 0.442 149 H N -2.268 116.577 119.070 -0.375 0.000 2.654 149 H HA 0.084 4.640 4.556 0.000 0.000 0.264 149 H C 0.662 175.637 175.328 -0.589 0.000 0.954 149 H CA 0.635 56.388 56.048 -0.493 0.000 1.199 149 H CB 0.548 29.913 29.762 -0.663 0.000 1.446 149 H HN 0.202 nan 8.280 nan 0.000 0.516 150 F N -0.318 119.664 119.950 0.053 0.000 2.817 150 F HA 0.133 4.659 4.527 -0.000 0.000 0.333 150 F C 0.756 176.656 175.800 0.167 0.000 1.085 150 F CA -0.291 57.772 58.000 0.106 0.000 1.170 150 F CB 0.507 39.380 39.000 -0.211 0.000 1.066 150 F HN -0.088 nan 8.300 nan 0.000 0.564 151 N N 1.968 120.787 118.700 0.198 0.000 2.740 151 N HA -0.231 4.508 4.740 -0.000 0.000 0.248 151 N C 0.821 176.465 175.510 0.223 0.000 1.062 151 N CA 0.841 54.002 53.050 0.184 0.000 0.704 151 N CB -1.339 37.264 38.487 0.193 0.000 0.968 151 N HN 0.631 nan 8.380 nan 0.000 0.547 152 I N -3.746 116.869 120.570 0.076 0.000 2.454 152 I HA -0.161 4.009 4.170 -0.000 0.000 0.254 152 I C 1.033 177.196 176.117 0.077 0.000 1.156 152 I CA 1.189 62.503 61.300 0.022 0.000 1.433 152 I CB -0.417 37.327 38.000 -0.426 0.000 1.082 152 I HN 0.070 nan 8.210 nan 0.000 0.432 153 Y N 2.235 122.678 120.300 0.239 0.000 2.458 153 Y HA 0.534 5.084 4.550 0.000 0.000 0.256 153 Y C 1.369 177.483 175.900 0.358 0.000 1.159 153 Y CA -0.332 57.946 58.100 0.297 0.000 1.261 153 Y CB -0.217 38.395 38.460 0.253 0.000 1.119 153 Y HN 0.380 nan 8.280 nan 0.000 0.524 154 G N -0.835 108.181 108.800 0.360 0.000 2.690 154 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 154 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 154 G C -0.150 174.895 174.900 0.242 0.000 1.277 154 G CA -0.524 44.676 45.100 0.166 0.000 0.799 154 G HN 0.154 nan 8.290 nan 0.000 0.613 155 F N -2.353 117.669 119.950 0.120 0.000 2.871 155 F HA -0.202 4.325 4.527 0.001 0.000 0.326 155 F C 1.921 177.768 175.800 0.078 0.000 0.675 155 F CA 2.173 60.223 58.000 0.083 0.000 1.188 155 F CB -1.487 37.555 39.000 0.070 0.000 1.567 155 F HN 1.499 nan 8.300 nan 0.000 0.325 156 G N -0.220 108.689 108.800 0.182 0.000 2.525 156 G HA2 0.398 4.358 3.960 -0.000 0.000 0.287 156 G HA3 0.398 4.358 3.960 -0.000 0.000 0.287 156 G C 0.509 175.446 174.900 0.063 0.000 1.350 156 G CA 0.191 45.361 45.100 0.116 0.000 1.039 156 G HN 0.084 nan 8.290 nan 0.000 0.513 157 D N -1.222 119.190 120.400 0.020 0.000 2.323 157 D HA 0.003 4.643 4.640 -0.000 0.000 0.209 157 D C 1.114 177.401 176.300 -0.021 0.000 0.973 157 D CA 0.300 54.298 54.000 -0.004 0.000 0.874 157 D CB 0.278 41.062 40.800 -0.026 0.000 0.930 157 D HN 0.013 nan 8.370 nan 0.000 0.521 158 V N 2.546 122.451 119.914 -0.016 0.000 2.405 158 V HA 0.050 4.170 4.120 -0.000 0.000 0.264 158 V C 1.148 177.251 176.094 0.015 0.000 1.048 158 V CA 0.080 62.371 62.300 -0.016 0.000 0.966 158 V CB 1.284 33.107 31.823 -0.000 0.000 1.015 158 V HN -0.054 nan 8.190 nan 0.000 0.477 159 K N 2.420 122.790 120.400 -0.049 0.000 2.358 159 K HA 0.135 4.455 4.320 -0.000 0.000 0.197 159 K C 0.854 177.369 176.600 -0.143 0.000 1.025 159 K CA -0.056 56.196 56.287 -0.058 0.000 1.104 159 K CB 0.335 32.799 32.500 -0.059 0.000 0.855 159 K HN 0.554 nan 8.250 nan 0.000 0.531 160 D N 0.722 120.939 120.400 -0.305 0.000 2.190 160 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 160 D C 0.819 176.691 176.300 -0.712 0.000 0.992 160 D CA 1.288 54.895 54.000 -0.656 0.000 0.854 160 D CB -0.143 39.938 40.800 -1.198 0.000 0.936 160 D HN 0.242 nan 8.370 nan 0.000 0.462 161 F N -0.663 119.299 119.950 0.021 0.000 2.653 161 F HA 0.426 4.953 4.527 -0.000 0.000 0.304 161 F C 1.622 177.352 175.800 -0.116 0.000 1.092 161 F CA 0.141 58.117 58.000 -0.040 0.000 1.279 161 F CB 0.343 39.335 39.000 -0.014 0.000 1.044 161 F HN 0.003 nan 8.300 nan 0.000 0.564 162 G N 2.189 110.998 108.800 0.016 0.000 2.660 162 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 162 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 162 G C 0.280 175.171 174.900 -0.014 0.000 1.345 162 G CA -0.260 44.834 45.100 -0.010 0.000 0.877 162 G HN 0.558 nan 8.290 nan 0.000 0.549 163 R N -2.237 118.244 120.500 -0.030 0.000 2.517 163 R HA 0.511 4.851 4.340 -0.000 0.000 0.434 163 R C 0.963 177.226 176.300 -0.062 0.000 0.884 163 R CA 0.555 56.614 56.100 -0.070 0.000 1.090 163 R CB -0.172 30.055 30.300 -0.121 0.000 1.601 163 R HN 0.367 nan 8.270 nan 0.000 0.579 164 S N 0.764 116.464 115.700 0.000 0.000 2.528 164 S HA -0.003 4.467 4.470 -0.000 0.000 0.219 164 S C 1.000 175.514 174.600 -0.143 0.000 0.985 164 S CA 0.437 58.673 58.200 0.061 0.000 0.914 164 S CB 0.290 63.637 63.200 0.245 0.000 0.776 164 S HN 0.627 nan 8.310 nan 0.000 0.526 165 S N 2.223 117.694 115.700 -0.382 0.000 2.617 165 S HA 0.132 4.602 4.470 -0.000 0.000 0.259 165 S C 1.201 175.531 174.600 -0.451 0.000 1.301 165 S CA -0.656 56.998 58.200 -0.909 0.000 0.984 165 S CB 0.377 63.258 63.200 -0.532 0.000 0.954 165 S HN 0.530 nan 8.310 nan 0.000 0.572 166 R N -0.620 119.640 120.500 -0.400 0.000 2.328 166 R HA 0.046 4.386 4.340 -0.000 0.000 0.207 166 R C 0.453 176.610 176.300 -0.238 0.000 1.056 166 R CA 1.081 57.045 56.100 -0.227 0.000 1.016 166 R CB -0.667 29.512 30.300 -0.202 0.000 0.872 166 R HN 0.620 nan 8.270 nan 0.000 0.471 167 F N 1.225 121.151 119.950 -0.040 0.000 2.660 167 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 167 F C 0.046 175.861 175.800 0.025 0.000 1.103 167 F CA -0.419 57.642 58.000 0.102 0.000 1.340 167 F CB 0.322 39.492 39.000 0.283 0.000 1.048 167 F HN -0.038 nan 8.300 nan 0.000 0.551 168 Q N 0.094 119.895 119.800 0.002 0.000 2.475 168 Q HA -0.223 4.117 4.340 -0.000 0.000 0.280 168 Q C 0.151 176.072 176.000 -0.132 0.000 1.234 168 Q CA 0.882 56.588 55.803 -0.161 0.000 0.873 168 Q CB -1.928 26.570 28.738 -0.399 0.000 1.256 168 Q HN 0.511 nan 8.270 nan 0.000 0.475 169 S N -3.991 111.702 115.700 -0.011 0.000 2.840 169 S HA 0.790 5.260 4.470 -0.000 0.000 0.307 169 S C 1.107 175.676 174.600 -0.051 0.000 1.180 169 S CA -0.618 57.608 58.200 0.043 0.000 0.846 169 S CB 1.203 64.535 63.200 0.219 0.000 1.233 169 S HN 0.347 nan 8.310 nan 0.000 0.548 170 G N -0.649 108.058 108.800 -0.154 0.000 2.679 170 G HA2 0.337 4.297 3.960 -0.000 0.000 0.212 170 G HA3 0.337 4.297 3.960 -0.000 0.000 0.212 170 G C -0.317 174.012 174.900 -0.951 0.000 1.137 170 G CA 0.265 44.986 45.100 -0.631 0.000 0.787 170 G HN 0.447 nan 8.290 nan 0.000 0.534 171 F N -1.302 118.642 119.950 -0.011 0.000 2.601 171 F HA 0.431 4.958 4.527 -0.000 0.000 0.309 171 F C 0.373 175.879 175.800 -0.489 0.000 1.089 171 F CA -1.268 56.612 58.000 -0.201 0.000 0.940 171 F CB 1.886 40.757 39.000 -0.215 0.000 1.273 171 F HN 0.193 nan 8.300 nan 0.000 0.450 172 E N -0.418 119.460 120.200 -0.536 0.000 2.862 172 E HA 0.232 4.582 4.350 -0.000 0.000 0.204 172 E C -0.706 175.364 176.600 -0.884 0.000 0.966 172 E CA -0.326 55.610 56.400 -0.773 0.000 1.257 172 E CB 1.268 30.900 29.700 -0.113 0.000 1.053 172 E HN 0.649 nan 8.360 nan 0.000 0.487 173 E N 0.238 119.902 120.200 -0.894 0.000 2.343 173 E HA 0.602 4.952 4.350 -0.000 0.000 0.278 173 E C -1.079 175.528 176.600 0.012 0.000 0.910 173 E CA -0.765 55.492 56.400 -0.239 0.000 0.757 173 E CB 2.018 31.703 29.700 -0.024 0.000 1.218 173 E HN 0.276 nan 8.360 nan 0.000 0.435 174 G N 2.661 111.638 108.800 0.294 0.000 2.352 174 G HA2 0.084 4.044 3.960 -0.000 0.000 0.303 174 G HA3 0.084 4.044 3.960 -0.000 0.000 0.303 174 G C -1.740 173.287 174.900 0.211 0.000 1.593 174 G CA -0.911 44.345 45.100 0.260 0.000 0.963 174 G HN 0.451 nan 8.290 nan 0.000 0.685 175 N N -0.303 118.470 118.700 0.121 0.000 2.272 175 N HA 0.574 5.314 4.740 -0.000 0.000 0.305 175 N C -0.955 174.543 175.510 -0.020 0.000 1.103 175 N CA -0.671 52.415 53.050 0.061 0.000 0.791 175 N CB 2.999 41.523 38.487 0.061 0.000 1.356 175 N HN 0.560 nan 8.380 nan 0.000 0.486 176 I N 2.549 123.057 120.570 -0.103 0.000 2.359 176 I HA 0.364 4.534 4.170 -0.000 0.000 0.294 176 I C -1.012 174.850 176.117 -0.424 0.000 0.987 176 I CA -0.619 60.502 61.300 -0.298 0.000 1.225 176 I CB 0.582 38.380 38.000 -0.336 0.000 1.366 176 I HN 0.335 nan 8.210 nan 0.000 0.466 177 I N 8.207 128.464 120.570 -0.522 0.000 2.389 177 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 177 I C -0.919 174.767 176.117 -0.719 0.000 0.999 177 I CA -0.410 60.592 61.300 -0.498 0.000 1.129 177 I CB 1.123 38.951 38.000 -0.287 0.000 1.288 177 I HN 0.411 nan 8.210 nan 0.000 0.444 178 F N 4.472 124.218 119.950 -0.341 0.000 2.334 178 F HA 0.341 4.868 4.527 -0.000 0.000 0.367 178 F C 0.507 176.104 175.800 -0.339 0.000 1.115 178 F CA -0.587 57.246 58.000 -0.278 0.000 1.116 178 F CB 0.364 39.223 39.000 -0.234 0.000 1.230 178 F HN 0.378 nan 8.300 nan 0.000 0.484 179 H N 3.761 122.692 119.070 -0.232 0.000 2.741 179 H HA 0.353 4.909 4.556 -0.000 0.000 0.282 179 H C -0.447 174.779 175.328 -0.170 0.000 1.122 179 H CA -0.524 55.350 56.048 -0.289 0.000 1.293 179 H CB 0.515 29.849 29.762 -0.715 0.000 1.415 179 H HN 0.369 nan 8.280 nan 0.000 0.472 180 L N 2.336 123.574 121.223 0.024 0.000 2.418 180 L HA 0.022 4.362 4.340 -0.000 0.000 0.265 180 L C 1.987 178.899 176.870 0.071 0.000 1.143 180 L CA 0.231 55.097 54.840 0.044 0.000 0.809 180 L CB 0.552 42.623 42.059 0.021 0.000 1.124 180 L HN 0.712 nan 8.230 nan 0.000 0.456 181 N N 0.631 119.382 118.700 0.084 0.000 2.132 181 N HA -0.259 4.481 4.740 -0.000 0.000 0.191 181 N C 1.540 177.091 175.510 0.069 0.000 1.015 181 N CA 1.815 54.916 53.050 0.086 0.000 0.864 181 N CB 0.280 38.821 38.487 0.091 0.000 1.006 181 N HN 0.783 nan 8.380 nan 0.000 0.430 182 S N -0.997 114.739 115.700 0.059 0.000 2.465 182 S HA 0.022 4.492 4.470 -0.000 0.000 0.241 182 S C 1.619 176.244 174.600 0.040 0.000 1.000 182 S CA 1.623 59.849 58.200 0.044 0.000 0.964 182 S CB -0.483 62.736 63.200 0.033 0.000 0.763 182 S HN 0.671 nan 8.310 nan 0.000 0.512 183 G N 0.575 109.405 108.800 0.051 0.000 2.238 183 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 183 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 183 G C -0.143 174.781 174.900 0.040 0.000 0.996 183 G CA 0.107 45.240 45.100 0.055 0.000 0.632 183 G HN 0.725 nan 8.290 nan 0.000 0.503 184 E N 0.791 121.002 120.200 0.018 0.000 2.414 184 E HA 0.429 4.779 4.350 -0.000 0.000 0.263 184 E C 0.187 176.762 176.600 -0.042 0.000 1.000 184 E CA -0.213 56.181 56.400 -0.010 0.000 0.914 184 E CB 0.283 29.974 29.700 -0.015 0.000 0.948 184 E HN 0.357 nan 8.360 nan 0.000 0.444 185 R N 4.578 125.029 120.500 -0.083 0.000 2.360 185 R HA 0.385 4.725 4.340 -0.000 0.000 0.318 185 R C -0.846 175.364 176.300 -0.150 0.000 0.950 185 R CA -0.482 55.506 56.100 -0.187 0.000 0.837 185 R CB 0.918 31.090 30.300 -0.213 0.000 1.165 185 R HN 0.517 nan 8.270 nan 0.000 0.458 186 I N 1.986 122.467 120.570 -0.148 0.000 2.321 186 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 186 I C -0.094 175.901 176.117 -0.202 0.000 0.998 186 I CA -0.230 60.981 61.300 -0.149 0.000 1.227 186 I CB 1.927 39.832 38.000 -0.159 0.000 1.368 186 I HN 0.415 nan 8.210 nan 0.000 0.466 187 S N 6.158 121.731 115.700 -0.211 0.000 2.605 187 S HA 0.600 5.070 4.470 -0.000 0.000 0.308 187 S C -1.208 173.367 174.600 -0.042 0.000 1.113 187 S CA -0.433 57.669 58.200 -0.163 0.000 1.049 187 S CB 0.498 63.644 63.200 -0.089 0.000 1.001 187 S HN 0.311 nan 8.310 nan 0.000 0.480 188 Y N 3.296 123.637 120.300 0.069 0.000 2.393 188 Y HA 0.478 5.028 4.550 0.000 0.000 0.341 188 Y C 0.665 176.572 175.900 0.012 0.000 0.988 188 Y CA -1.639 56.489 58.100 0.048 0.000 1.078 188 Y CB 0.907 39.422 38.460 0.092 0.000 1.203 188 Y HN 0.711 nan 8.280 nan 0.000 0.453 192 D N 1.389 121.908 120.400 0.199 0.000 2.313 192 D HA 0.274 4.914 4.640 -0.000 0.000 0.239 192 D C 1.126 177.491 176.300 0.107 0.000 1.142 192 D CA 0.302 54.385 54.000 0.139 0.000 0.847 192 D CB 1.375 42.206 40.800 0.050 0.000 1.082 192 D HN 0.215 nan 8.370 nan 0.000 0.480 193 T N 1.063 115.692 114.554 0.126 0.000 3.144 193 T HA 0.397 4.747 4.350 -0.000 0.000 0.249 193 T C 1.317 176.003 174.700 -0.023 0.000 1.089 193 T CA 0.145 62.295 62.100 0.083 0.000 0.989 193 T CB -0.350 68.589 68.868 0.118 0.000 0.992 193 T HN 0.542 nan 8.240 nan 0.000 0.540 194 G N 2.476 111.216 108.800 -0.100 0.000 2.634 194 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.309 194 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.309 194 G C 0.368 175.087 174.900 -0.300 0.000 1.265 194 G CA 0.479 45.413 45.100 -0.277 0.000 0.998 194 G HN 0.624 nan 8.290 nan 0.000 0.551 195 H N 2.250 121.304 119.070 -0.027 0.000 2.536 195 H HA 0.330 4.885 4.556 -0.000 0.000 0.276 195 H C 2.144 177.465 175.328 -0.012 0.000 1.019 195 H CA 1.285 57.322 56.048 -0.018 0.000 1.159 195 H CB -0.015 29.731 29.762 -0.027 0.000 1.373 195 H HN 1.757 nan 8.280 nan 0.000 0.584 196 G N 1.256 110.084 108.800 0.046 0.000 2.317 196 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.227 196 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.227 196 G C 0.280 175.192 174.900 0.020 0.000 1.042 196 G CA 0.150 45.271 45.100 0.034 0.000 0.623 196 G HN 0.543 nan 8.290 nan 0.000 0.509 197 D N 0.576 120.989 120.400 0.022 0.000 2.283 197 D HA 0.389 5.028 4.640 -0.000 0.000 0.248 197 D C 1.227 177.504 176.300 -0.039 0.000 1.072 197 D CA -0.286 53.714 54.000 -0.000 0.000 0.929 197 D CB 1.730 42.534 40.800 0.007 0.000 1.182 197 D HN 0.291 nan 8.370 nan 0.000 0.433 198 R N 0.716 121.189 120.500 -0.046 0.000 2.096 198 R HA -0.237 4.103 4.340 -0.000 0.000 0.240 198 R C 2.010 178.206 176.300 -0.172 0.000 1.139 198 R CA 1.916 57.969 56.100 -0.077 0.000 0.952 198 R CB -0.134 30.152 30.300 -0.024 0.000 0.854 198 R HN 0.714 nan 8.270 nan 0.000 0.436 199 E N 0.719 120.744 120.200 -0.292 0.000 2.085 199 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 199 E C 0.469 176.911 176.600 -0.264 0.000 0.994 199 E CA 1.119 57.192 56.400 -0.545 0.000 0.801 199 E CB -0.088 29.223 29.700 -0.649 0.000 0.743 199 E HN 0.432 nan 8.360 nan 0.000 0.453 203 K N 2.231 122.271 120.400 -0.599 0.000 2.147 203 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 203 K C 1.932 178.166 176.600 -0.610 0.000 1.049 203 K CA 1.963 57.661 56.287 -0.981 0.000 0.936 203 K CB 0.157 32.244 32.500 -0.688 0.000 0.722 203 K HN 0.386 nan 8.250 nan 0.000 0.446 204 K N -0.710 119.371 120.400 -0.531 0.000 2.160 204 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 204 K C 1.224 177.656 176.600 -0.280 0.000 1.047 204 K CA 1.684 57.697 56.287 -0.458 0.000 0.930 204 K CB -0.486 31.593 32.500 -0.702 0.000 0.720 204 K HN 0.142 nan 8.250 nan 0.000 0.450 205 Y N 2.256 122.462 120.300 -0.157 0.000 2.583 205 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 205 Y C 2.573 178.488 175.900 0.025 0.000 1.157 205 Y CA 0.248 58.329 58.100 -0.033 0.000 1.315 205 Y CB -0.430 38.052 38.460 0.037 0.000 1.021 205 Y HN 0.325 nan 8.280 nan 0.000 0.536 206 S N -0.016 115.740 115.700 0.093 0.000 2.442 206 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 206 S C 1.531 176.207 174.600 0.128 0.000 1.007 206 S CA 1.266 59.560 58.200 0.157 0.000 0.965 206 S CB -0.490 62.741 63.200 0.052 0.000 0.773 206 S HN 0.571 nan 8.310 nan 0.000 0.504 207 D N 1.476 121.929 120.400 0.089 0.000 2.350 207 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 207 D C 0.780 177.137 176.300 0.095 0.000 0.968 207 D CA 0.655 54.704 54.000 0.082 0.000 0.894 207 D CB -1.408 39.428 40.800 0.061 0.000 0.909 207 D HN 0.593 nan 8.370 nan 0.000 0.520 208 N N -0.324 118.443 118.700 0.111 0.000 2.708 208 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 208 N C -0.667 174.874 175.510 0.051 0.000 1.097 208 N CA 0.424 53.523 53.050 0.082 0.000 0.710 208 N CB -0.717 37.835 38.487 0.109 0.000 1.032 208 N HN 0.222 nan 8.380 nan 0.000 0.551 209 K N 1.446 121.870 120.400 0.041 0.000 2.451 209 K HA 0.082 4.402 4.320 -0.000 0.000 0.280 209 K C 0.177 176.742 176.600 -0.057 0.000 1.020 209 K CA 0.513 56.796 56.287 -0.006 0.000 1.008 209 K CB 0.633 33.131 32.500 -0.004 0.000 0.917 209 K HN 0.270 nan 8.250 nan 0.000 0.478 210 T N 0.620 115.126 114.554 -0.080 0.000 2.930 210 T HA 0.863 5.213 4.350 -0.000 0.000 0.290 210 T C -0.812 173.796 174.700 -0.154 0.000 1.052 210 T CA -0.790 61.239 62.100 -0.119 0.000 1.017 210 T CB 1.814 70.614 68.868 -0.114 0.000 1.137 210 T HN 0.572 nan 8.240 nan 0.000 0.511 211 A N 0.718 123.442 122.820 -0.160 0.000 2.498 211 A HA 0.700 5.020 4.320 -0.000 0.000 0.298 211 A C -1.565 175.938 177.584 -0.136 0.000 1.075 211 A CA -0.983 50.969 52.037 -0.141 0.000 0.714 211 A CB 0.861 19.828 19.000 -0.056 0.000 1.299 211 A HN 0.777 nan 8.150 nan 0.000 0.407 212 Y N 1.349 121.656 120.300 0.012 0.000 2.425 212 Y HA 0.178 4.728 4.550 -0.000 0.000 0.331 212 Y C 2.024 177.936 175.900 0.020 0.000 1.157 212 Y CA 0.657 58.767 58.100 0.018 0.000 1.372 212 Y CB 1.014 39.487 38.460 0.021 0.000 1.253 212 Y HN 0.788 nan 8.280 nan 0.000 0.536 213 S N -0.432 115.388 115.700 0.200 0.000 2.474 213 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 213 S C 0.739 175.403 174.600 0.107 0.000 0.997 213 S CA 1.045 59.315 58.200 0.116 0.000 0.949 213 S CB -0.220 63.032 63.200 0.085 0.000 0.766 213 S HN 0.779 nan 8.310 nan 0.000 0.517 214 D N -0.130 120.337 120.400 0.112 0.000 2.424 214 D HA 0.108 4.748 4.640 -0.000 0.000 0.220 214 D C 0.659 177.011 176.300 0.088 0.000 1.150 214 D CA -0.132 53.915 54.000 0.077 0.000 0.831 214 D CB -0.160 40.663 40.800 0.038 0.000 0.981 214 D HN 0.275 nan 8.370 nan 0.000 0.500 215 Q N 0.673 120.550 119.800 0.128 0.000 2.110 215 Q HA 0.321 4.661 4.340 -0.000 0.000 0.232 215 Q C 0.150 176.224 176.000 0.123 0.000 0.810 215 Q CA -0.136 55.746 55.803 0.132 0.000 1.083 215 Q CB 1.678 30.530 28.738 0.190 0.000 1.193 215 Q HN 0.517 nan 8.270 nan 0.000 0.471 216 L N -2.336 118.960 121.223 0.122 0.000 2.568 216 L HA 0.674 5.014 4.340 -0.000 0.000 0.257 216 L C -1.125 175.838 176.870 0.155 0.000 1.024 216 L CA -1.013 53.894 54.840 0.111 0.000 0.854 216 L CB 2.230 44.342 42.059 0.088 0.000 1.460 216 L HN 0.004 nan 8.230 nan 0.000 0.409 217 H N 0.452 119.579 119.070 0.095 0.000 2.894 217 H HA 0.684 5.240 4.556 -0.000 0.000 0.368 217 H C -1.632 173.730 175.328 0.057 0.000 1.181 217 H CA -1.103 54.975 56.048 0.050 0.000 1.146 217 H CB 2.455 32.216 29.762 -0.000 0.000 1.839 217 H HN 0.693 nan 8.280 nan 0.000 0.557 218 I N 2.029 122.617 120.570 0.031 0.000 2.406 218 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 218 I C -0.791 175.252 176.117 -0.123 0.000 0.999 218 I CA -0.551 60.647 61.300 -0.170 0.000 1.124 218 I CB 1.645 39.483 38.000 -0.270 0.000 1.289 218 I HN 0.449 nan 8.210 nan 0.000 0.441 219 D N 7.488 127.813 120.400 -0.126 0.000 2.375 219 D HA 0.526 5.166 4.640 -0.000 0.000 0.247 219 D C -0.507 175.555 176.300 -0.396 0.000 1.061 219 D CA -0.150 53.744 54.000 -0.176 0.000 0.834 219 D CB 2.788 43.620 40.800 0.053 0.000 1.247 219 D HN 0.257 nan 8.370 nan 0.000 0.489 220 I N 2.520 122.794 120.570 -0.492 0.000 2.355 220 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 220 I C -0.915 174.934 176.117 -0.446 0.000 0.999 220 I CA -0.719 60.319 61.300 -0.438 0.000 1.163 220 I CB 0.866 38.603 38.000 -0.438 0.000 1.316 220 I HN 0.177 nan 8.210 nan 0.000 0.454 221 Y N 6.885 127.153 120.300 -0.054 0.000 2.587 221 Y HA 0.484 5.033 4.550 -0.000 0.000 0.328 221 Y C -0.178 175.686 175.900 -0.060 0.000 0.980 221 Y CA -0.545 57.541 58.100 -0.024 0.000 1.272 221 Y CB 0.789 39.211 38.460 -0.064 0.000 1.094 221 Y HN 0.353 nan 8.280 nan 0.000 0.503 222 L N 3.445 124.661 121.223 -0.012 0.000 2.357 222 L HA 0.589 4.929 4.340 -0.000 0.000 0.273 222 L C -0.437 176.487 176.870 0.090 0.000 1.080 222 L CA -0.990 53.810 54.840 -0.067 0.000 0.803 222 L CB 1.183 42.960 42.059 -0.470 0.000 1.174 222 L HN 0.230 nan 8.230 nan 0.000 0.443 223 V N 2.612 122.618 119.914 0.153 0.000 2.378 223 V HA 0.234 4.354 4.120 -0.000 0.000 0.288 223 V C 0.054 176.310 176.094 0.269 0.000 1.016 223 V CA -0.896 61.504 62.300 0.167 0.000 0.840 223 V CB 1.517 33.399 31.823 0.098 0.000 0.994 223 V HN 0.578 nan 8.190 nan 0.000 0.431 224 K N 3.999 124.540 120.400 0.234 0.000 2.412 224 K HA 0.160 4.480 4.320 -0.000 0.000 0.281 224 K C -0.519 176.116 176.600 0.058 0.000 1.027 224 K CA -0.082 56.274 56.287 0.115 0.000 0.989 224 K CB 0.255 32.801 32.500 0.077 0.000 0.935 224 K HN 0.457 nan 8.250 nan 0.000 0.475 225 F N 4.861 124.717 119.950 -0.155 0.000 2.504 225 F HA 0.230 4.757 4.527 0.000 0.000 0.369 225 F C -0.310 175.442 175.800 -0.080 0.000 1.082 225 F CA -0.058 57.877 58.000 -0.107 0.000 1.216 225 F CB 0.382 39.308 39.000 -0.124 0.000 1.108 225 F HN 0.529 nan 8.300 nan 0.000 0.554 226 N N 6.243 124.504 118.700 -0.730 0.000 2.342 226 N HA 0.583 5.323 4.740 -0.000 0.000 0.293 226 N C -1.176 173.746 175.510 -0.980 0.000 1.026 226 N CA -0.692 51.993 53.050 -0.607 0.000 0.857 226 N CB 1.862 40.160 38.487 -0.315 0.000 1.256 226 N HN 0.666 nan 8.380 nan 0.000 0.484 227 K N 0.000 120.034 120.400 -0.611 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.060 56.287 -0.379 0.000 0.838 227 K CB 0.000 32.221 32.500 -0.465 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543