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 2nyg_1_E DATA FIRST_RESID 12 DATA SEQUENCE PRTKQSITED LKALGLKKGM TVLVHSSLSS IGWVNGGAVA VIQALIDVVT DATA SEQUENCE EEGTIVMPSQ SVELSDPKEW GNPPVPEEWW DIIRESMPAY NSNYTPTTRG DATA SEQUENCE MGQIVELFRS YPEVKRSNHP NYSFVAWGKH KNKILNQHPL EFGLGEQSPL DATA SEQUENCE GKLYIRESYV LLLGADFDSS TCFHLAEYRI PYQKIINRGA PIIVEGKRVW DATA SEQUENCE KEYKELEFRE ELFQEVGQAF EAEHNMKVGK VGSANCRLFS LTEAVDFAEK DATA SEQUENCE WFINNDSKNI 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.403 177.300 0.171 0.000 1.155 12 P CA 0.000 63.310 63.100 0.350 0.000 0.800 12 P CB 0.000 31.986 31.700 0.477 0.000 0.726 13 R N 1.221 121.782 120.500 0.102 0.000 2.641 13 R HA 0.748 5.088 4.340 -0.000 0.000 0.269 13 R C 0.525 176.798 176.300 -0.046 0.000 1.074 13 R CA -0.150 55.953 56.100 0.006 0.000 1.133 13 R CB 0.181 30.462 30.300 -0.033 0.000 1.029 13 R HN 0.643 nan 8.270 nan 0.000 0.488 14 T N -3.826 110.699 114.554 -0.050 0.000 2.812 14 T HA 0.252 4.601 4.350 -0.000 0.000 0.294 14 T C 0.924 175.580 174.700 -0.073 0.000 1.159 14 T CA -1.021 61.038 62.100 -0.069 0.000 1.008 14 T CB 1.970 70.820 68.868 -0.029 0.000 1.289 14 T HN 0.539 nan 8.240 nan 0.000 0.514 15 K N -0.036 120.319 120.400 -0.076 0.000 2.127 15 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 15 K C 2.594 179.157 176.600 -0.060 0.000 1.047 15 K CA 2.573 58.815 56.287 -0.075 0.000 0.927 15 K CB -0.806 31.657 32.500 -0.063 0.000 0.716 15 K HN 0.719 nan 8.250 nan 0.000 0.450 16 Q N 0.341 120.115 119.800 -0.043 0.000 2.062 16 Q HA -0.098 4.242 4.340 -0.000 0.000 0.196 16 Q C 2.084 178.064 176.000 -0.034 0.000 0.967 16 Q CA 1.878 57.661 55.803 -0.033 0.000 0.832 16 Q CB -1.011 27.715 28.738 -0.020 0.000 0.899 16 Q HN 0.701 nan 8.270 nan 0.000 0.442 17 S N 0.425 116.107 115.700 -0.030 0.000 2.356 17 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 17 S C 2.110 176.687 174.600 -0.038 0.000 1.032 17 S CA 1.430 59.614 58.200 -0.026 0.000 1.005 17 S CB -0.598 62.592 63.200 -0.015 0.000 0.867 17 S HN 0.606 nan 8.310 nan 0.000 0.449 18 I N 1.986 122.524 120.570 -0.054 0.000 2.179 18 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 18 I C 2.788 178.863 176.117 -0.071 0.000 1.088 18 I CA 1.633 62.892 61.300 -0.068 0.000 1.357 18 I CB -1.014 36.931 38.000 -0.091 0.000 1.051 18 I HN 0.347 nan 8.210 nan 0.000 0.409 19 T N 0.424 114.936 114.554 -0.070 0.000 2.746 19 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 19 T C 2.181 176.848 174.700 -0.056 0.000 1.039 19 T CA 1.819 63.877 62.100 -0.070 0.000 1.142 19 T CB -0.560 68.270 68.868 -0.063 0.000 0.866 19 T HN 0.615 nan 8.240 nan 0.000 0.444 20 E N 2.493 122.666 120.200 -0.045 0.000 2.017 20 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 20 E C 1.901 178.479 176.600 -0.038 0.000 0.997 20 E CA 1.673 58.052 56.400 -0.036 0.000 0.804 20 E CB -1.132 28.552 29.700 -0.027 0.000 0.757 20 E HN 0.551 nan 8.360 nan 0.000 0.448 21 D N 0.289 120.666 120.400 -0.038 0.000 2.190 21 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 21 D C 2.058 178.331 176.300 -0.045 0.000 0.992 21 D CA 1.141 55.119 54.000 -0.037 0.000 0.854 21 D CB -0.207 40.572 40.800 -0.036 0.000 0.936 21 D HN 0.423 nan 8.370 nan 0.000 0.462 22 L N 0.316 121.505 121.223 -0.057 0.000 2.109 22 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 22 L C 2.365 179.196 176.870 -0.065 0.000 1.086 22 L CA 1.048 55.847 54.840 -0.068 0.000 0.760 22 L CB -0.107 41.901 42.059 -0.086 0.000 0.910 22 L HN -0.069 nan 8.230 nan 0.000 0.437 23 K N -0.165 120.201 120.400 -0.057 0.000 2.155 23 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 23 K C 2.205 178.777 176.600 -0.046 0.000 1.052 23 K CA 1.073 57.327 56.287 -0.054 0.000 0.948 23 K CB -0.160 32.313 32.500 -0.045 0.000 0.728 23 K HN 0.247 nan 8.250 nan 0.000 0.448 24 A N 1.734 124.531 122.820 -0.038 0.000 1.898 24 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 24 A C 2.079 179.646 177.584 -0.028 0.000 1.181 24 A CA 0.942 52.961 52.037 -0.029 0.000 0.620 24 A CB -0.567 18.419 19.000 -0.024 0.000 0.819 24 A HN 0.255 nan 8.150 nan 0.000 0.442 25 L N -1.522 119.681 121.223 -0.033 0.000 2.012 25 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 25 L C 1.604 178.454 176.870 -0.032 0.000 1.073 25 L CA 1.856 56.679 54.840 -0.028 0.000 0.748 25 L CB -0.140 41.897 42.059 -0.036 0.000 0.891 25 L HN 0.588 nan 8.230 nan 0.000 0.431 26 G N -0.827 107.940 108.800 -0.055 0.000 2.407 26 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.210 26 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.210 26 G C -0.511 174.315 174.900 -0.123 0.000 1.015 26 G CA -0.089 44.966 45.100 -0.074 0.000 0.807 26 G HN 0.149 nan 8.290 nan 0.000 0.539 27 L N 2.032 123.185 121.223 -0.116 0.000 2.315 27 L HA 0.684 5.024 4.340 -0.000 0.000 0.283 27 L C 0.446 177.240 176.870 -0.126 0.000 1.089 27 L CA -0.053 54.701 54.840 -0.144 0.000 0.833 27 L CB 0.265 42.252 42.059 -0.120 0.000 1.170 27 L HN 0.178 nan 8.230 nan 0.000 0.442 28 K N 3.767 124.077 120.400 -0.150 0.000 2.380 28 K HA 0.427 4.747 4.320 -0.000 0.000 0.243 28 K C -0.751 175.806 176.600 -0.072 0.000 1.071 28 K CA -1.176 55.047 56.287 -0.106 0.000 0.942 28 K CB 1.196 33.629 32.500 -0.113 0.000 1.324 28 K HN 0.429 nan 8.250 nan 0.000 0.517 29 K N 0.004 120.376 120.400 -0.046 0.000 2.154 29 K HA 0.113 4.433 4.320 -0.000 0.000 0.264 29 K C 0.583 177.174 176.600 -0.015 0.000 1.008 29 K CA 0.928 57.204 56.287 -0.019 0.000 0.937 29 K CB 0.641 33.135 32.500 -0.010 0.000 1.002 29 K HN 0.744 nan 8.250 nan 0.000 0.469 30 G N 2.538 111.338 108.800 0.000 0.000 2.220 30 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.269 30 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.269 30 G C 0.243 175.154 174.900 0.018 0.000 0.977 30 G CA 0.491 45.590 45.100 -0.001 0.000 0.634 30 G HN 0.536 nan 8.290 nan 0.000 0.539 31 M N 1.400 121.004 119.600 0.008 0.000 2.228 31 M HA 0.251 4.731 4.480 -0.000 0.000 0.351 31 M C 0.236 176.586 176.300 0.083 0.000 1.233 31 M CA 0.670 55.990 55.300 0.033 0.000 1.129 31 M CB 0.679 33.225 32.600 -0.090 0.000 1.604 31 M HN 0.063 nan 8.290 nan 0.000 0.457 32 T N 3.201 117.847 114.554 0.154 0.000 2.762 32 T HA 0.398 4.748 4.350 -0.000 0.000 0.303 32 T C -0.725 174.051 174.700 0.127 0.000 0.977 32 T CA -0.405 61.772 62.100 0.129 0.000 0.961 32 T CB 0.538 69.486 68.868 0.132 0.000 0.944 32 T HN 0.501 nan 8.240 nan 0.000 0.481 33 V N 5.933 125.885 119.914 0.063 0.000 2.604 33 V HA 0.706 4.826 4.120 -0.000 0.000 0.305 33 V C -1.025 175.031 176.094 -0.064 0.000 1.043 33 V CA -1.165 61.142 62.300 0.011 0.000 0.888 33 V CB 1.763 33.569 31.823 -0.028 0.000 0.995 33 V HN 0.700 nan 8.190 nan 0.000 0.429 34 L N 7.975 129.124 121.223 -0.123 0.000 2.264 34 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 34 L C -0.659 176.025 176.870 -0.310 0.000 1.044 34 L CA 0.243 54.970 54.840 -0.189 0.000 0.807 34 L CB 1.367 43.323 42.059 -0.173 0.000 1.192 34 L HN 0.502 nan 8.230 nan 0.000 0.425 35 V N 5.233 124.928 119.914 -0.364 0.000 2.459 35 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 35 V C -0.376 175.405 176.094 -0.521 0.000 1.029 35 V CA -0.695 61.371 62.300 -0.390 0.000 0.874 35 V CB 1.330 32.971 31.823 -0.304 0.000 0.985 35 V HN 0.701 nan 8.190 nan 0.000 0.438 36 H N 2.583 121.595 119.070 -0.096 0.000 2.524 36 H HA 0.839 5.395 4.556 -0.000 0.000 0.353 36 H C -0.198 175.080 175.328 -0.083 0.000 1.136 36 H CA -0.313 55.695 56.048 -0.067 0.000 1.193 36 H CB 2.327 32.059 29.762 -0.050 0.000 1.558 36 H HN 0.845 nan 8.280 nan 0.000 0.515 37 S N 0.810 116.537 115.700 0.044 0.000 2.611 37 S HA 0.548 5.018 4.470 -0.000 0.000 0.268 37 S C -0.964 173.630 174.600 -0.010 0.000 1.156 37 S CA -0.945 57.247 58.200 -0.014 0.000 0.817 37 S CB 1.892 65.047 63.200 -0.074 0.000 1.122 37 S HN 0.660 nan 8.310 nan 0.000 0.466 38 S N 0.432 116.117 115.700 -0.024 0.000 2.571 38 S HA 0.623 5.093 4.470 -0.000 0.000 0.284 38 S C 0.157 174.737 174.600 -0.033 0.000 1.128 38 S CA -0.746 57.443 58.200 -0.019 0.000 0.970 38 S CB 1.526 64.721 63.200 -0.008 0.000 1.039 38 S HN 1.054 nan 8.310 nan 0.000 0.485 39 L N 3.759 124.962 121.223 -0.034 0.000 2.023 39 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 39 L C 2.683 179.533 176.870 -0.033 0.000 1.073 39 L CA 2.729 57.541 54.840 -0.048 0.000 0.745 39 L CB -1.290 40.738 42.059 -0.051 0.000 0.900 39 L HN 1.021 nan 8.230 nan 0.000 0.435 40 S N -0.737 114.956 115.700 -0.011 0.000 2.372 40 S HA -0.311 4.159 4.470 -0.000 0.000 0.227 40 S C 2.234 176.841 174.600 0.011 0.000 1.044 40 S CA 2.037 60.242 58.200 0.010 0.000 1.050 40 S CB -1.628 61.583 63.200 0.018 0.000 0.901 40 S HN 0.710 nan 8.310 nan 0.000 0.447 41 S N 3.016 118.717 115.700 0.002 0.000 2.380 41 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 41 S C 1.918 176.518 174.600 0.001 0.000 1.043 41 S CA 1.502 59.704 58.200 0.002 0.000 1.038 41 S CB -1.036 62.160 63.200 -0.006 0.000 0.872 41 S HN 0.543 nan 8.310 nan 0.000 0.456 42 I N 2.261 122.823 120.570 -0.013 0.000 2.530 42 I HA 0.104 4.274 4.170 -0.000 0.000 0.257 42 I C 1.854 177.975 176.117 0.006 0.000 1.179 42 I CA 1.099 62.388 61.300 -0.018 0.000 1.440 42 I CB -2.712 35.259 38.000 -0.048 0.000 1.087 42 I HN 0.727 nan 8.210 nan 0.000 0.440 43 G N -0.227 108.591 108.800 0.031 0.000 2.526 43 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.250 43 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.250 43 G C -1.067 173.906 174.900 0.122 0.000 1.289 43 G CA -0.282 44.867 45.100 0.081 0.000 0.947 43 G HN 0.276 nan 8.290 nan 0.000 0.517 44 W N 0.577 121.871 121.300 -0.011 0.000 2.345 44 W HA 0.569 5.229 4.660 -0.000 0.000 0.308 44 W C 0.303 176.814 176.519 -0.013 0.000 1.273 44 W CA -0.177 57.161 57.345 -0.011 0.000 1.243 44 W CB 1.077 30.532 29.460 -0.007 0.000 1.260 44 W HN 0.769 nan 8.180 nan 0.000 0.509 45 V N 8.724 128.254 119.914 -0.641 0.000 2.357 45 V HA 0.262 4.382 4.120 -0.000 0.000 0.284 45 V C -0.260 175.208 176.094 -1.043 0.000 1.018 45 V CA -0.911 61.013 62.300 -0.628 0.000 0.841 45 V CB 0.867 32.484 31.823 -0.342 0.000 0.991 45 V HN 0.558 nan 8.190 nan 0.000 0.437 46 N N 5.700 123.833 118.700 -0.945 0.000 2.418 46 N HA 0.351 5.091 4.740 -0.000 0.000 0.277 46 N C 0.935 176.214 175.510 -0.384 0.000 1.317 46 N CA 1.689 54.316 53.050 -0.705 0.000 0.922 46 N CB 0.369 38.738 38.487 -0.198 0.000 1.194 46 N HN 1.312 nan 8.380 nan 0.000 0.485 47 G N 1.946 110.542 108.800 -0.340 0.000 2.134 47 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.209 47 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.209 47 G C 0.846 175.627 174.900 -0.198 0.000 0.993 47 G CA 0.179 45.164 45.100 -0.191 0.000 0.669 47 G HN 1.129 nan 8.290 nan 0.000 0.519 48 G N 0.476 109.107 108.800 -0.282 0.000 2.596 48 G HA2 0.040 4.000 3.960 -0.000 0.000 0.421 48 G HA3 0.040 4.000 3.960 -0.000 0.000 0.421 48 G C 1.850 176.650 174.900 -0.168 0.000 1.364 48 G CA 2.653 47.618 45.100 -0.225 0.000 0.954 48 G HN 1.938 nan 8.290 nan 0.000 0.524 49 A N -1.298 121.449 122.820 -0.122 0.000 1.903 49 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 49 A C 2.888 180.391 177.584 -0.135 0.000 1.191 49 A CA 3.968 55.937 52.037 -0.114 0.000 0.638 49 A CB -1.048 17.910 19.000 -0.070 0.000 0.823 49 A HN 1.958 nan 8.150 nan 0.000 0.451 50 V N -0.225 119.630 119.914 -0.099 0.000 2.332 50 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 50 V C 2.686 178.700 176.094 -0.132 0.000 1.055 50 V CA 2.651 64.894 62.300 -0.094 0.000 1.038 50 V CB -1.051 30.776 31.823 0.006 0.000 0.651 50 V HN 0.682 nan 8.190 nan 0.000 0.450 51 A N -0.325 122.419 122.820 -0.127 0.000 1.865 51 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 51 A C 2.357 179.845 177.584 -0.160 0.000 1.191 51 A CA 2.551 54.507 52.037 -0.135 0.000 0.623 51 A CB -1.068 17.840 19.000 -0.155 0.000 0.826 51 A HN 0.548 nan 8.150 nan 0.000 0.444 52 V N 0.241 120.048 119.914 -0.178 0.000 2.490 52 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 52 V C 2.348 178.294 176.094 -0.247 0.000 1.061 52 V CA 1.871 64.055 62.300 -0.193 0.000 1.064 52 V CB -0.729 30.983 31.823 -0.184 0.000 0.670 52 V HN 0.556 nan 8.190 nan 0.000 0.461 53 I N -0.270 120.125 120.570 -0.291 0.000 2.286 53 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 53 I C 2.636 178.524 176.117 -0.381 0.000 1.104 53 I CA 1.348 62.406 61.300 -0.403 0.000 1.397 53 I CB -0.377 37.302 38.000 -0.534 0.000 1.072 53 I HN 0.355 nan 8.210 nan 0.000 0.417 54 Q N 0.912 120.545 119.800 -0.279 0.000 2.119 54 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 54 Q C 2.470 178.358 176.000 -0.187 0.000 0.972 54 Q CA 1.525 57.210 55.803 -0.196 0.000 0.847 54 Q CB -0.281 28.400 28.738 -0.096 0.000 0.903 54 Q HN 0.539 nan 8.270 nan 0.000 0.433 55 A N 1.251 123.964 122.820 -0.179 0.000 1.877 55 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 55 A C 2.115 179.593 177.584 -0.177 0.000 1.186 55 A CA 1.155 53.100 52.037 -0.152 0.000 0.620 55 A CB -0.727 18.189 19.000 -0.140 0.000 0.822 55 A HN 0.272 nan 8.150 nan 0.000 0.443 56 L N -0.586 120.497 121.223 -0.233 0.000 2.017 56 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 56 L C 2.523 179.228 176.870 -0.276 0.000 1.073 56 L CA 1.424 56.113 54.840 -0.252 0.000 0.745 56 L CB -0.507 41.357 42.059 -0.324 0.000 0.894 56 L HN 0.384 nan 8.230 nan 0.000 0.432 57 I N -0.219 120.110 120.570 -0.403 0.000 2.208 57 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 57 I C 2.104 178.080 176.117 -0.235 0.000 1.097 57 I CA 1.243 62.203 61.300 -0.568 0.000 1.363 57 I CB -0.454 37.083 38.000 -0.771 0.000 1.051 57 I HN 0.307 nan 8.210 nan 0.000 0.413 58 D N 0.512 120.819 120.400 -0.155 0.000 2.097 58 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 58 D C 2.378 178.652 176.300 -0.042 0.000 0.989 58 D CA 1.207 55.169 54.000 -0.063 0.000 0.827 58 D CB -0.444 40.319 40.800 -0.061 0.000 0.966 58 D HN 0.151 nan 8.370 nan 0.000 0.456 59 V N 0.738 120.609 119.914 -0.071 0.000 2.295 59 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 59 V C 2.624 178.699 176.094 -0.032 0.000 1.049 59 V CA 1.112 63.377 62.300 -0.057 0.000 1.024 59 V CB -0.451 31.323 31.823 -0.082 0.000 0.648 59 V HN 0.054 nan 8.190 nan 0.000 0.447 60 V N -1.825 118.075 119.914 -0.024 0.000 2.407 60 V HA -0.029 4.091 4.120 -0.000 0.000 0.245 60 V C 0.975 177.134 176.094 0.109 0.000 1.041 60 V CA 1.371 63.693 62.300 0.037 0.000 1.040 60 V CB -0.651 31.214 31.823 0.070 0.000 0.671 60 V HN 0.711 nan 8.190 nan 0.000 0.455 61 T N -0.586 114.072 114.554 0.174 0.000 0.541 61 T HA -0.174 4.176 4.350 -0.000 0.000 0.774 61 T C 0.859 175.743 174.700 0.307 0.000 0.992 61 T CA 0.568 62.803 62.100 0.224 0.000 4.077 61 T CB -0.284 68.643 68.868 0.097 0.000 2.303 61 T HN 0.660 nan 8.240 nan 0.000 0.398 62 E N 1.284 121.630 120.200 0.244 0.000 2.136 62 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 62 E C 1.818 178.344 176.600 -0.124 0.000 1.019 62 E CA 1.640 57.992 56.400 -0.080 0.000 0.819 62 E CB -0.036 29.606 29.700 -0.097 0.000 0.739 62 E HN 0.583 nan 8.360 nan 0.000 0.458 63 E N 0.473 120.643 120.200 -0.050 0.000 2.396 63 E HA -0.069 4.281 4.350 -0.000 0.000 0.200 63 E C 0.987 177.530 176.600 -0.096 0.000 1.023 63 E CA 0.723 57.072 56.400 -0.085 0.000 0.857 63 E CB -0.223 29.453 29.700 -0.041 0.000 0.775 63 E HN 0.224 nan 8.360 nan 0.000 0.525 64 G N -0.348 108.444 108.800 -0.014 0.000 2.613 64 G HA2 0.447 4.407 3.960 -0.000 0.000 0.303 64 G HA3 0.447 4.407 3.960 -0.000 0.000 0.303 64 G C -0.693 174.227 174.900 0.034 0.000 1.312 64 G CA -0.276 44.837 45.100 0.022 0.000 1.036 64 G HN -0.047 nan 8.290 nan 0.000 0.513 65 T N 0.302 114.912 114.554 0.093 0.000 3.011 65 T HA 0.419 4.769 4.350 -0.000 0.000 0.303 65 T C -0.585 174.223 174.700 0.180 0.000 0.997 65 T CA -0.185 61.997 62.100 0.136 0.000 1.007 65 T CB 1.147 70.067 68.868 0.087 0.000 1.017 65 T HN 0.694 nan 8.240 nan 0.000 0.443 66 I N 1.946 122.686 120.570 0.283 0.000 2.433 66 I HA 0.882 5.052 4.170 -0.000 0.000 0.292 66 I C -1.409 174.829 176.117 0.202 0.000 1.001 66 I CA -0.859 60.536 61.300 0.159 0.000 1.119 66 I CB 1.208 39.238 38.000 0.050 0.000 1.289 66 I HN 0.312 nan 8.210 nan 0.000 0.438 67 V N 7.394 127.358 119.914 0.084 0.000 2.680 67 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 67 V C -0.013 176.113 176.094 0.054 0.000 1.052 67 V CA -0.525 61.851 62.300 0.126 0.000 0.908 67 V CB 1.878 33.731 31.823 0.050 0.000 1.001 67 V HN 0.808 nan 8.190 nan 0.000 0.431 68 M N 5.601 125.308 119.600 0.178 0.000 2.550 68 M HA 0.518 4.998 4.480 -0.000 0.000 0.292 68 M C -2.957 173.493 176.300 0.251 0.000 1.221 68 M CA -1.715 53.644 55.300 0.098 0.000 0.873 68 M CB 3.524 36.145 32.600 0.035 0.000 1.727 68 M HN 0.360 nan 8.290 nan 0.000 0.459 69 P HA 0.188 nan 4.420 nan 0.000 0.284 69 P C -0.782 176.530 177.300 0.021 0.000 1.253 69 P CA -0.366 62.758 63.100 0.039 0.000 0.800 69 P CB 0.853 32.594 31.700 0.069 0.000 0.961 70 S N 1.220 116.890 115.700 -0.049 0.000 2.327 70 S HA 0.163 4.633 4.470 -0.000 0.000 0.203 70 S C 0.172 174.769 174.600 -0.004 0.000 1.326 70 S CA -0.729 57.489 58.200 0.030 0.000 1.248 70 S CB -0.333 62.927 63.200 0.101 0.000 1.199 70 S HN 0.368 nan 8.310 nan 0.000 0.422 71 Q N 1.806 121.587 119.800 -0.033 0.000 2.330 71 Q HA 0.247 4.587 4.340 -0.000 0.000 0.279 71 Q C -0.121 175.875 176.000 -0.007 0.000 1.024 71 Q CA 0.219 56.009 55.803 -0.023 0.000 0.900 71 Q CB 0.469 29.222 28.738 0.026 0.000 1.221 71 Q HN 0.730 nan 8.270 nan 0.000 0.396 72 S N -0.897 114.775 115.700 -0.046 0.000 2.300 72 S HA 0.172 4.642 4.470 -0.000 0.000 0.172 72 S C 0.564 175.113 174.600 -0.085 0.000 1.484 72 S CA -0.540 57.644 58.200 -0.027 0.000 1.265 72 S CB 0.020 63.248 63.200 0.046 0.000 1.313 72 S HN 0.545 nan 8.310 nan 0.000 0.387 73 V N -1.469 118.398 119.914 -0.079 0.000 3.241 73 V HA 0.020 4.140 4.120 -0.000 0.000 0.269 73 V C 1.546 177.596 176.094 -0.072 0.000 1.151 73 V CA 1.104 63.353 62.300 -0.085 0.000 1.158 73 V CB -0.977 30.843 31.823 -0.004 0.000 0.764 73 V HN 0.502 nan 8.190 nan 0.000 0.508 74 E N 0.815 120.957 120.200 -0.096 0.000 2.347 74 E HA 0.088 4.438 4.350 -0.000 0.000 0.196 74 E C 0.699 177.317 176.600 0.031 0.000 1.008 74 E CA 0.314 56.615 56.400 -0.164 0.000 0.852 74 E CB -0.250 29.332 29.700 -0.195 0.000 0.783 74 E HN 0.527 nan 8.360 nan 0.000 0.505 75 L N 1.546 122.793 121.223 0.040 0.000 2.437 75 L HA 0.148 4.488 4.340 -0.000 0.000 0.243 75 L C -0.252 176.650 176.870 0.054 0.000 1.346 75 L CA 0.014 54.900 54.840 0.076 0.000 1.233 75 L CB -0.853 41.205 42.059 -0.001 0.000 1.436 75 L HN -0.050 nan 8.230 nan 0.000 0.416 76 S N -2.311 113.550 115.700 0.269 0.000 2.618 76 S HA 0.403 4.873 4.470 -0.000 0.000 0.277 76 S C -0.746 174.121 174.600 0.445 0.000 1.138 76 S CA -1.157 57.199 58.200 0.260 0.000 0.844 76 S CB 1.646 65.018 63.200 0.285 0.000 1.127 76 S HN 0.234 nan 8.310 nan 0.000 0.474 77 D N 2.199 122.787 120.400 0.312 0.000 2.531 77 D HA 0.073 4.712 4.640 -0.000 0.000 0.239 77 D C -1.140 174.949 176.300 -0.352 0.000 1.144 77 D CA -0.897 53.219 54.000 0.194 0.000 0.869 77 D CB 1.059 41.908 40.800 0.082 0.000 1.160 77 D HN 0.297 nan 8.370 nan 0.000 0.484 78 P HA -0.106 nan 4.420 nan 0.000 0.229 78 P C 1.093 177.537 177.300 -1.427 0.000 1.160 78 P CA 0.916 62.798 63.100 -2.031 0.000 0.777 78 P CB 0.132 30.900 31.700 -1.554 0.000 0.814 79 K N 0.525 120.102 120.400 -1.372 0.000 2.160 79 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 79 K C 1.764 178.001 176.600 -0.605 0.000 1.047 79 K CA 2.047 57.411 56.287 -1.537 0.000 0.930 79 K CB -1.845 29.756 32.500 -1.498 0.000 0.720 79 K HN 0.466 nan 8.250 nan 0.000 0.450 80 E N -0.161 119.809 120.200 -0.383 0.000 2.542 80 E HA 0.409 4.759 4.350 -0.000 0.000 0.224 80 E C -0.804 175.935 176.600 0.232 0.000 1.110 80 E CA -0.866 55.502 56.400 -0.054 0.000 1.350 80 E CB -0.548 29.136 29.700 -0.026 0.000 1.302 80 E HN 0.541 nan 8.360 nan 0.000 0.435 81 W N -0.787 120.522 121.300 0.014 0.000 2.496 81 W HA 0.669 5.329 4.660 -0.000 0.000 0.327 81 W C 0.973 177.536 176.519 0.073 0.000 1.086 81 W CA -0.626 56.751 57.345 0.053 0.000 1.222 81 W CB 1.944 31.450 29.460 0.076 0.000 1.304 81 W HN 0.232 nan 8.180 nan 0.000 0.547 82 G N 1.681 110.643 108.800 0.269 0.000 4.596 82 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.276 82 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.276 82 G C -0.204 174.767 174.900 0.118 0.000 1.013 82 G CA -0.329 44.878 45.100 0.177 0.000 0.778 82 G HN 0.380 nan 8.290 nan 0.000 0.389 83 N N 2.083 120.838 118.700 0.092 0.000 2.703 83 N HA 0.231 4.971 4.740 -0.000 0.000 0.283 83 N C -2.501 173.014 175.510 0.009 0.000 1.851 83 N CA -0.411 52.662 53.050 0.038 0.000 0.826 83 N CB 2.215 40.707 38.487 0.008 0.000 1.239 83 N HN 0.344 nan 8.380 nan 0.000 0.495 84 P HA 0.576 nan 4.420 nan 0.000 0.287 84 P C -2.930 174.479 177.300 0.183 0.000 1.296 84 P CA -1.106 62.054 63.100 0.101 0.000 0.811 84 P CB 0.862 32.614 31.700 0.087 0.000 1.211 85 P HA 0.178 nan 4.420 nan 0.000 0.276 85 P C -0.763 176.699 177.300 0.270 0.000 1.244 85 P CA -0.181 63.070 63.100 0.251 0.000 0.801 85 P CB 0.914 32.724 31.700 0.183 0.000 1.006 86 V N 2.872 122.983 119.914 0.328 0.000 2.604 86 V HA 0.292 4.412 4.120 -0.000 0.000 0.305 86 V C -2.200 173.988 176.094 0.157 0.000 1.043 86 V CA -2.052 60.415 62.300 0.278 0.000 0.888 86 V CB 1.402 33.453 31.823 0.380 0.000 0.995 86 V HN 0.518 nan 8.190 nan 0.000 0.429 87 P HA 0.156 nan 4.420 nan 0.000 0.258 87 P C 0.966 178.036 177.300 -0.383 0.000 1.172 87 P CA 0.821 63.849 63.100 -0.119 0.000 0.762 87 P CB 0.458 32.111 31.700 -0.080 0.000 0.764 88 E N 2.813 122.592 120.200 -0.702 0.000 2.273 88 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 88 E C 1.361 177.315 176.600 -1.076 0.000 1.002 88 E CA 1.762 57.174 56.400 -1.646 0.000 0.828 88 E CB -1.046 27.797 29.700 -1.428 0.000 0.747 88 E HN 0.712 nan 8.360 nan 0.000 0.491 89 E N -1.867 118.013 120.200 -0.533 0.000 2.347 89 E HA 0.040 4.390 4.350 -0.000 0.000 0.196 89 E C 1.952 178.430 176.600 -0.202 0.000 1.008 89 E CA 1.215 57.432 56.400 -0.306 0.000 0.852 89 E CB -0.378 29.206 29.700 -0.194 0.000 0.783 89 E HN 0.853 nan 8.360 nan 0.000 0.505 90 W N -0.028 121.156 121.300 -0.194 0.000 2.863 90 W HA 0.146 4.806 4.660 -0.000 0.000 0.258 90 W C 1.219 177.763 176.519 0.043 0.000 1.298 90 W CA -0.271 57.046 57.345 -0.047 0.000 1.451 90 W CB -0.830 28.635 29.460 0.009 0.000 1.107 90 W HN 0.084 nan 8.180 nan 0.000 0.641 91 W N 1.250 122.461 121.300 -0.148 0.000 2.302 91 W HA -0.132 4.528 4.660 -0.000 0.000 0.320 91 W C 2.288 178.675 176.519 -0.220 0.000 1.241 91 W CA 2.233 59.447 57.345 -0.218 0.000 1.264 91 W CB -1.692 27.642 29.460 -0.210 0.000 1.154 91 W HN 0.458 nan 8.180 nan 0.000 0.483 92 D N 0.024 120.466 120.400 0.070 0.000 2.144 92 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 92 D C 1.967 178.220 176.300 -0.077 0.000 0.984 92 D CA 1.636 55.606 54.000 -0.050 0.000 0.834 92 D CB -0.512 40.264 40.800 -0.040 0.000 0.955 92 D HN 0.212 nan 8.370 nan 0.000 0.465 93 I N -0.534 120.015 120.570 -0.036 0.000 2.252 93 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 93 I C 2.506 178.614 176.117 -0.014 0.000 1.102 93 I CA 1.021 62.307 61.300 -0.024 0.000 1.385 93 I CB -0.082 37.916 38.000 -0.005 0.000 1.064 93 I HN 0.247 nan 8.210 nan 0.000 0.414 94 I N 0.837 121.407 120.570 -0.000 0.000 2.127 94 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 94 I C 2.739 178.853 176.117 -0.005 0.000 1.075 94 I CA 1.714 63.037 61.300 0.038 0.000 1.334 94 I CB -0.526 37.502 38.000 0.046 0.000 1.040 94 I HN 0.265 nan 8.210 nan 0.000 0.405 95 R N 1.244 121.631 120.500 -0.189 0.000 2.148 95 R HA -0.170 4.170 4.340 -0.000 0.000 0.227 95 R C 2.226 178.314 176.300 -0.354 0.000 1.103 95 R CA 1.759 57.545 56.100 -0.524 0.000 0.983 95 R CB -0.241 29.449 30.300 -1.017 0.000 0.874 95 R HN 0.424 nan 8.270 nan 0.000 0.451 96 E N 0.262 120.346 120.200 -0.193 0.000 2.112 96 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 96 E C 1.705 178.307 176.600 0.003 0.000 0.979 96 E CA 1.197 57.540 56.400 -0.096 0.000 0.814 96 E CB -0.330 29.323 29.700 -0.078 0.000 0.762 96 E HN 0.691 nan 8.360 nan 0.000 0.460 97 S N -1.293 114.425 115.700 0.031 0.000 2.523 97 S HA 0.302 4.772 4.470 -0.000 0.000 0.217 97 S C 1.023 175.694 174.600 0.118 0.000 0.996 97 S CA -0.027 58.214 58.200 0.069 0.000 0.921 97 S CB -0.386 62.846 63.200 0.055 0.000 0.829 97 S HN 0.453 nan 8.310 nan 0.000 0.495 98 M N 3.447 123.149 119.600 0.169 0.000 2.327 98 M HA 0.204 4.684 4.480 -0.000 0.000 0.353 98 M C -2.654 173.771 176.300 0.208 0.000 1.539 98 M CA -1.542 53.894 55.300 0.227 0.000 1.039 98 M CB 0.215 33.027 32.600 0.353 0.000 1.967 98 M HN -0.067 nan 8.290 nan 0.000 0.459 99 P HA 0.061 nan 4.420 nan 0.000 0.263 99 P C -0.897 176.490 177.300 0.146 0.000 1.195 99 P CA -0.006 63.184 63.100 0.150 0.000 0.762 99 P CB 0.459 32.248 31.700 0.148 0.000 0.799 100 A N 4.169 127.063 122.820 0.123 0.000 2.455 100 A HA 0.067 4.387 4.320 -0.000 0.000 0.244 100 A C -0.238 177.373 177.584 0.046 0.000 1.099 100 A CA 0.098 52.184 52.037 0.082 0.000 0.786 100 A CB -0.357 18.676 19.000 0.055 0.000 1.051 100 A HN 0.581 nan 8.150 nan 0.000 0.508 101 Y N 1.465 121.698 120.300 -0.112 0.000 2.299 101 Y HA 0.464 5.014 4.550 -0.000 0.000 0.326 101 Y C 0.032 175.782 175.900 -0.249 0.000 1.164 101 Y CA -0.451 57.539 58.100 -0.182 0.000 1.234 101 Y CB 0.783 39.123 38.460 -0.200 0.000 1.219 101 Y HN 0.683 nan 8.280 nan 0.000 0.497 102 N N 3.215 121.095 118.700 -1.366 0.000 2.572 102 N HA 0.029 4.769 4.740 -0.000 0.000 0.287 102 N C 0.192 174.900 175.510 -1.337 0.000 1.136 102 N CA 0.437 52.772 53.050 -1.192 0.000 0.900 102 N CB 1.710 39.535 38.487 -1.103 0.000 1.484 102 N HN 0.869 nan 8.380 nan 0.000 0.526 103 S N 3.119 118.200 115.700 -1.032 0.000 2.400 103 S HA -0.255 4.215 4.470 -0.000 0.000 0.234 103 S C 1.215 175.626 174.600 -0.314 0.000 1.049 103 S CA 1.569 59.488 58.200 -0.468 0.000 1.039 103 S CB -0.503 62.637 63.200 -0.099 0.000 0.856 103 S HN 0.734 nan 8.310 nan 0.000 0.465 104 N N 0.648 119.160 118.700 -0.314 0.000 2.223 104 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 104 N C 1.408 176.899 175.510 -0.031 0.000 1.016 104 N CA 1.719 54.697 53.050 -0.121 0.000 0.863 104 N CB -0.184 38.297 38.487 -0.011 0.000 0.983 104 N HN 0.948 nan 8.380 nan 0.000 0.429 105 Y N -3.029 117.190 120.300 -0.136 0.000 2.648 105 Y HA 0.381 4.931 4.550 -0.000 0.000 0.270 105 Y C -0.092 175.762 175.900 -0.077 0.000 1.043 105 Y CA -0.677 57.371 58.100 -0.087 0.000 1.238 105 Y CB -0.436 37.984 38.460 -0.068 0.000 1.385 105 Y HN -0.318 nan 8.280 nan 0.000 0.569 106 T N 6.908 121.265 114.554 -0.329 0.000 2.765 106 T HA 0.137 4.487 4.350 -0.000 0.000 0.284 106 T C -2.336 172.381 174.700 0.030 0.000 0.946 106 T CA -0.707 61.328 62.100 -0.108 0.000 1.185 106 T CB 0.444 69.225 68.868 -0.144 0.000 0.887 106 T HN 0.191 nan 8.240 nan 0.000 0.532 107 P HA 0.086 nan 4.420 nan 0.000 0.270 107 P C 0.149 177.489 177.300 0.066 0.000 1.223 107 P CA -0.376 62.765 63.100 0.070 0.000 0.785 107 P CB 0.336 32.075 31.700 0.066 0.000 0.923 108 T N -1.950 112.639 114.554 0.059 0.000 2.913 108 T HA 0.267 4.617 4.350 -0.000 0.000 0.287 108 T C 0.253 174.971 174.700 0.031 0.000 1.008 108 T CA -0.597 61.533 62.100 0.050 0.000 1.067 108 T CB -0.291 68.611 68.868 0.056 0.000 0.996 108 T HN 0.303 nan 8.240 nan 0.000 0.513 109 T N 1.891 116.456 114.554 0.018 0.000 2.940 109 T HA 0.340 4.690 4.350 -0.000 0.000 0.309 109 T C 2.077 176.783 174.700 0.010 0.000 1.056 109 T CA 0.020 62.121 62.100 0.002 0.000 1.137 109 T CB 0.377 69.243 68.868 -0.003 0.000 0.976 109 T HN 0.861 nan 8.240 nan 0.000 0.547 110 R N 2.249 122.750 120.500 0.001 0.000 2.204 110 R HA -0.129 4.210 4.340 -0.000 0.000 0.253 110 R C 2.564 178.872 176.300 0.013 0.000 1.172 110 R CA 2.279 58.383 56.100 0.007 0.000 0.994 110 R CB -1.881 28.418 30.300 -0.001 0.000 0.874 110 R HN 0.870 nan 8.270 nan 0.000 0.462 111 G N -0.685 108.124 108.800 0.014 0.000 2.572 111 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.216 111 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.216 111 G C 1.520 176.438 174.900 0.030 0.000 1.133 111 G CA 0.621 45.732 45.100 0.019 0.000 0.791 111 G HN 0.436 nan 8.290 nan 0.000 0.538 112 M N 0.704 120.325 119.600 0.036 0.000 2.358 112 M HA 0.158 4.638 4.480 -0.000 0.000 0.264 112 M C 1.434 177.760 176.300 0.044 0.000 1.064 112 M CA 0.746 56.076 55.300 0.050 0.000 1.093 112 M CB -1.587 31.044 32.600 0.052 0.000 1.401 112 M HN 0.351 nan 8.290 nan 0.000 0.440 113 G N 0.501 109.320 108.800 0.031 0.000 2.721 113 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 113 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 113 G C 0.208 175.120 174.900 0.021 0.000 1.236 113 G CA -0.103 45.009 45.100 0.021 0.000 0.786 113 G HN 0.445 nan 8.290 nan 0.000 0.616 114 Q N 0.356 120.163 119.800 0.012 0.000 2.173 114 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 114 Q C 2.729 178.735 176.000 0.010 0.000 0.989 114 Q CA 1.955 57.765 55.803 0.012 0.000 0.872 114 Q CB -0.035 28.703 28.738 -0.000 0.000 0.909 114 Q HN 0.774 nan 8.270 nan 0.000 0.420 115 I N -0.036 120.526 120.570 -0.013 0.000 2.286 115 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 115 I C 2.044 178.174 176.117 0.021 0.000 1.115 115 I CA 0.822 62.101 61.300 -0.035 0.000 1.392 115 I CB -0.173 37.769 38.000 -0.096 0.000 1.065 115 I HN 0.044 nan 8.210 nan 0.000 0.418 116 V N 0.233 120.173 119.914 0.043 0.000 2.788 116 V HA -0.153 3.967 4.120 -0.000 0.000 0.251 116 V C 2.345 178.522 176.094 0.137 0.000 1.068 116 V CA 1.339 63.708 62.300 0.115 0.000 1.090 116 V CB -0.460 31.417 31.823 0.091 0.000 0.710 116 V HN 0.328 nan 8.190 nan 0.000 0.467 117 E N 0.341 120.596 120.200 0.091 0.000 2.274 117 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 117 E C 1.756 178.413 176.600 0.095 0.000 0.996 117 E CA 0.866 57.316 56.400 0.083 0.000 0.840 117 E CB -0.057 29.678 29.700 0.058 0.000 0.772 117 E HN 0.450 nan 8.360 nan 0.000 0.491 118 L N -0.885 120.402 121.223 0.107 0.000 2.185 118 L HA 0.158 4.498 4.340 -0.000 0.000 0.198 118 L C 1.882 178.861 176.870 0.182 0.000 1.079 118 L CA 1.270 56.183 54.840 0.122 0.000 0.780 118 L CB -1.149 40.962 42.059 0.087 0.000 0.955 118 L HN 0.179 nan 8.230 nan 0.000 0.462 119 F N 1.865 121.814 119.950 -0.002 0.000 2.141 119 F HA -0.330 4.197 4.527 -0.000 0.000 0.300 119 F C 2.619 178.489 175.800 0.117 0.000 1.079 119 F CA 2.409 60.407 58.000 -0.004 0.000 1.264 119 F CB -0.343 38.616 39.000 -0.069 0.000 1.011 119 F HN 0.297 nan 8.300 nan 0.000 0.487 120 R N -0.079 120.467 120.500 0.077 0.000 2.081 120 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 120 R C 1.495 177.788 176.300 -0.012 0.000 1.131 120 R CA 1.629 57.727 56.100 -0.003 0.000 0.960 120 R CB -1.356 28.989 30.300 0.076 0.000 0.856 120 R HN 0.371 nan 8.270 nan 0.000 0.436 121 S N -0.689 115.039 115.700 0.047 0.000 2.582 121 S HA 0.154 4.624 4.470 -0.000 0.000 0.249 121 S C -0.712 173.931 174.600 0.072 0.000 1.072 121 S CA -0.928 57.299 58.200 0.045 0.000 1.115 121 S CB -0.338 62.895 63.200 0.055 0.000 0.790 121 S HN 0.345 nan 8.310 nan 0.000 0.459 122 Y N 2.006 122.248 120.300 -0.097 0.000 2.457 122 Y HA 0.524 5.074 4.550 -0.000 0.000 0.333 122 Y C -2.817 173.041 175.900 -0.071 0.000 1.119 122 Y CA -2.289 55.762 58.100 -0.081 0.000 1.143 122 Y CB 0.969 39.367 38.460 -0.103 0.000 1.230 122 Y HN 0.070 nan 8.280 nan 0.000 0.469 123 P HA -0.000 nan 4.420 nan 0.000 0.262 123 P C -0.528 176.809 177.300 0.062 0.000 1.182 123 P CA 1.034 64.007 63.100 -0.211 0.000 0.761 123 P CB 0.400 31.901 31.700 -0.330 0.000 0.795 124 E N -1.007 119.221 120.200 0.046 0.000 3.799 124 E HA -0.154 4.196 4.350 -0.000 0.000 0.320 124 E C -0.281 176.365 176.600 0.076 0.000 0.760 124 E CA 0.655 57.094 56.400 0.065 0.000 1.153 124 E CB -2.068 27.691 29.700 0.097 0.000 1.589 124 E HN 0.243 nan 8.360 nan 0.000 0.448 125 V N 0.901 120.842 119.914 0.046 0.000 2.432 125 V HA 0.503 4.622 4.120 -0.000 0.000 0.271 125 V C 0.924 176.988 176.094 -0.051 0.000 1.046 125 V CA 0.694 62.947 62.300 -0.078 0.000 0.945 125 V CB 1.148 32.698 31.823 -0.456 0.000 0.992 125 V HN 0.299 nan 8.190 nan 0.000 0.471 126 K N 4.457 124.856 120.400 -0.002 0.000 2.098 126 K HA 0.809 5.129 4.320 -0.000 0.000 0.258 126 K C -0.208 176.434 176.600 0.070 0.000 0.973 126 K CA -0.935 55.368 56.287 0.027 0.000 0.898 126 K CB 1.321 33.842 32.500 0.034 0.000 1.057 126 K HN 0.761 nan 8.250 nan 0.000 0.447 127 R N 1.100 121.653 120.500 0.088 0.000 2.513 127 R HA 0.389 4.729 4.340 -0.000 0.000 0.301 127 R C -0.064 176.347 176.300 0.185 0.000 0.968 127 R CA -0.198 55.990 56.100 0.147 0.000 0.872 127 R CB 1.545 31.919 30.300 0.123 0.000 1.177 127 R HN 0.956 nan 8.270 nan 0.000 0.444 128 S N 2.065 117.924 115.700 0.265 0.000 2.596 128 S HA 0.005 4.475 4.470 -0.000 0.000 0.260 128 S C 0.549 175.325 174.600 0.293 0.000 1.336 128 S CA -0.441 57.949 58.200 0.316 0.000 0.993 128 S CB 0.864 64.379 63.200 0.526 0.000 0.923 128 S HN 0.760 nan 8.310 nan 0.000 0.567 129 N N 0.064 118.902 118.700 0.230 0.000 2.322 129 N HA 0.044 4.784 4.740 -0.000 0.000 0.216 129 N C -0.413 175.034 175.510 -0.105 0.000 1.144 129 N CA -0.105 53.039 53.050 0.157 0.000 0.830 129 N CB -0.280 38.270 38.487 0.104 0.000 1.034 129 N HN 0.708 nan 8.380 nan 0.000 0.484 130 H N 0.979 119.804 119.070 -0.409 0.000 2.620 130 H HA 0.162 4.718 4.556 -0.000 0.000 0.313 130 H C -1.692 173.033 175.328 -1.005 0.000 1.075 130 H CA -1.634 53.984 56.048 -0.717 0.000 1.397 130 H CB 1.654 30.819 29.762 -0.995 0.000 1.446 130 H HN 0.159 nan 8.280 nan 0.000 0.493 131 P HA -0.119 nan 4.420 nan 0.000 0.225 131 P C 0.338 177.170 177.300 -0.780 0.000 1.148 131 P CA 1.070 63.350 63.100 -1.366 0.000 0.779 131 P CB 0.876 32.111 31.700 -0.775 0.000 0.780 132 N N -1.716 116.714 118.700 -0.449 0.000 2.557 132 N HA 0.028 4.768 4.740 -0.000 0.000 0.217 132 N C 0.116 175.310 175.510 -0.527 0.000 1.062 132 N CA 0.497 53.241 53.050 -0.510 0.000 0.863 132 N CB 0.103 38.119 38.487 -0.786 0.000 1.390 132 N HN 0.160 nan 8.380 nan 0.000 0.445 133 Y N 1.856 122.130 120.300 -0.043 0.000 2.602 133 Y HA 0.365 4.915 4.550 -0.000 0.000 0.373 133 Y C 0.640 176.399 175.900 -0.235 0.000 0.960 133 Y CA -1.505 56.409 58.100 -0.311 0.000 1.281 133 Y CB -0.260 37.928 38.460 -0.454 0.000 1.308 133 Y HN -0.101 nan 8.280 nan 0.000 0.595 134 S N -0.499 115.155 115.700 -0.077 0.000 2.645 134 S HA 0.741 5.211 4.470 -0.000 0.000 0.266 134 S C -0.723 173.797 174.600 -0.134 0.000 1.258 134 S CA -0.365 57.885 58.200 0.084 0.000 0.990 134 S CB 1.163 64.427 63.200 0.107 0.000 0.967 134 S HN 0.168 nan 8.310 nan 0.000 0.556 135 F N -0.675 119.402 119.950 0.212 0.000 2.588 135 F HA 0.593 5.120 4.527 -0.000 0.000 0.314 135 F C -0.160 175.734 175.800 0.156 0.000 1.069 135 F CA -1.041 57.052 58.000 0.154 0.000 0.931 135 F CB 2.318 41.374 39.000 0.093 0.000 1.260 135 F HN 0.651 nan 8.300 nan 0.000 0.465 136 V N 0.036 120.167 119.914 0.363 0.000 2.715 136 V HA 1.017 5.137 4.120 -0.000 0.000 0.310 136 V C -0.804 175.504 176.094 0.357 0.000 1.054 136 V CA -0.955 61.517 62.300 0.287 0.000 0.928 136 V CB 1.252 33.221 31.823 0.243 0.000 1.007 136 V HN 1.090 nan 8.190 nan 0.000 0.437 137 A N 3.002 125.988 122.820 0.276 0.000 2.517 137 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 137 A C -1.550 176.223 177.584 0.315 0.000 1.050 137 A CA -0.547 51.693 52.037 0.339 0.000 0.694 137 A CB 1.274 20.403 19.000 0.214 0.000 1.277 137 A HN 1.422 nan 8.150 nan 0.000 0.400 138 W N 2.250 123.699 121.300 0.247 0.000 2.703 138 W HA 0.654 5.314 4.660 -0.000 0.000 0.359 138 W C 0.522 177.114 176.519 0.123 0.000 1.168 138 W CA 1.047 58.495 57.345 0.172 0.000 1.177 138 W CB 1.682 31.344 29.460 0.336 0.000 1.434 138 W HN 2.008 nan 8.180 nan 0.000 0.618 139 G N 1.648 110.113 108.800 -0.557 0.000 2.592 139 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.684 139 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.684 139 G C 0.217 174.876 174.900 -0.403 0.000 1.291 139 G CA -0.140 44.677 45.100 -0.473 0.000 0.891 139 G HN 0.973 nan 8.290 nan 0.000 0.544 140 K N -1.044 119.154 120.400 -0.337 0.000 2.103 140 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 140 K C 1.507 178.012 176.600 -0.158 0.000 1.052 140 K CA 1.806 57.913 56.287 -0.300 0.000 0.945 140 K CB -0.070 32.206 32.500 -0.374 0.000 0.722 140 K HN 0.702 nan 8.250 nan 0.000 0.443 141 H N 1.085 120.117 119.070 -0.064 0.000 2.537 141 H HA 0.147 4.703 4.556 -0.000 0.000 0.295 141 H C 1.094 176.400 175.328 -0.036 0.000 1.054 141 H CA -0.317 55.705 56.048 -0.044 0.000 1.156 141 H CB 0.492 30.235 29.762 -0.031 0.000 1.468 141 H HN 0.364 nan 8.280 nan 0.000 0.551 142 K N 0.386 120.820 120.400 0.057 0.000 2.152 142 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 142 K C 0.980 177.601 176.600 0.035 0.000 1.048 142 K CA 1.566 57.880 56.287 0.045 0.000 0.933 142 K CB -0.049 32.461 32.500 0.017 0.000 0.721 142 K HN 0.396 nan 8.250 nan 0.000 0.447 143 N N 1.053 119.769 118.700 0.025 0.000 2.083 143 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 143 N C 2.290 177.805 175.510 0.009 0.000 1.047 143 N CA 1.472 54.532 53.050 0.017 0.000 0.845 143 N CB -0.266 38.226 38.487 0.008 0.000 1.025 143 N HN 0.341 nan 8.380 nan 0.000 0.428 144 K N 1.554 121.955 120.400 0.002 0.000 2.160 144 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 144 K C 1.689 178.263 176.600 -0.043 0.000 1.047 144 K CA 1.254 57.523 56.287 -0.031 0.000 0.930 144 K CB -1.119 31.336 32.500 -0.074 0.000 0.720 144 K HN 0.253 nan 8.250 nan 0.000 0.450 145 I N -0.343 120.208 120.570 -0.033 0.000 2.277 145 I HA -0.086 4.084 4.170 -0.000 0.000 0.243 145 I C 2.226 178.301 176.117 -0.070 0.000 1.094 145 I CA 1.030 62.291 61.300 -0.065 0.000 1.393 145 I CB 0.088 38.058 38.000 -0.051 0.000 1.078 145 I HN 0.190 nan 8.210 nan 0.000 0.417 146 L N -0.086 121.130 121.223 -0.012 0.000 2.513 146 L HA 0.021 4.361 4.340 -0.000 0.000 0.222 146 L C 2.155 179.059 176.870 0.058 0.000 1.096 146 L CA 0.023 54.882 54.840 0.031 0.000 0.857 146 L CB -0.738 41.373 42.059 0.087 0.000 1.026 146 L HN 0.324 nan 8.230 nan 0.000 0.469 147 N N 2.310 121.030 118.700 0.034 0.000 2.055 147 N HA -0.241 4.499 4.740 -0.000 0.000 0.200 147 N C 0.633 176.180 175.510 0.061 0.000 1.037 147 N CA 1.826 54.899 53.050 0.039 0.000 0.881 147 N CB -0.066 38.432 38.487 0.018 0.000 1.075 147 N HN 0.546 nan 8.380 nan 0.000 0.470 148 Q N -0.912 118.920 119.800 0.053 0.000 2.256 148 Q HA 0.310 4.650 4.340 -0.000 0.000 0.257 148 Q C -1.014 175.074 176.000 0.146 0.000 0.936 148 Q CA -0.408 55.444 55.803 0.082 0.000 0.903 148 Q CB 1.241 30.011 28.738 0.053 0.000 1.263 148 Q HN 0.455 nan 8.270 nan 0.000 0.440 149 H N 2.379 121.485 119.070 0.060 0.000 2.643 149 H HA 0.228 4.784 4.556 -0.000 0.000 0.229 149 H C -2.461 172.930 175.328 0.105 0.000 1.410 149 H CA -1.969 54.138 56.048 0.099 0.000 1.458 149 H CB 1.102 30.950 29.762 0.143 0.000 1.792 149 H HN 0.664 nan 8.280 nan 0.000 0.563 150 P HA -0.132 nan 4.420 nan 0.000 0.264 150 P C 1.058 178.419 177.300 0.101 0.000 1.179 150 P CA -0.050 63.122 63.100 0.119 0.000 0.763 150 P CB 1.616 33.392 31.700 0.128 0.000 0.806 151 L N 2.464 123.628 121.223 -0.097 0.000 2.012 151 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 151 L C 1.248 178.085 176.870 -0.055 0.000 1.073 151 L CA 1.647 56.270 54.840 -0.363 0.000 0.748 151 L CB -0.960 40.748 42.059 -0.584 0.000 0.891 151 L HN 0.540 nan 8.230 nan 0.000 0.431 152 E N -0.162 120.071 120.200 0.056 0.000 2.366 152 E HA -0.022 4.327 4.350 -0.000 0.000 0.266 152 E C -0.474 176.271 176.600 0.242 0.000 1.015 152 E CA -0.163 56.312 56.400 0.124 0.000 0.906 152 E CB -0.193 29.452 29.700 -0.092 0.000 0.979 152 E HN 0.228 nan 8.360 nan 0.000 0.443 153 F N 2.620 122.822 119.950 0.419 0.000 2.807 153 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 153 F C 1.446 177.408 175.800 0.270 0.000 1.024 153 F CA -0.174 58.072 58.000 0.409 0.000 1.008 153 F CB -1.223 37.964 39.000 0.311 0.000 1.142 153 F HN 0.847 nan 8.300 nan 0.000 0.829 154 G N 0.407 109.521 108.800 0.522 0.000 2.499 154 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.221 154 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.221 154 G C 0.797 175.851 174.900 0.257 0.000 1.109 154 G CA 1.080 46.308 45.100 0.213 0.000 0.749 154 G HN 0.429 nan 8.290 nan 0.000 0.568 155 L N -2.142 119.168 121.223 0.145 0.000 2.293 155 L HA 0.717 5.057 4.340 -0.000 0.000 0.264 155 L C 1.242 177.807 176.870 -0.508 0.000 1.029 155 L CA -0.437 54.377 54.840 -0.043 0.000 0.897 155 L CB 0.691 42.664 42.059 -0.143 0.000 1.497 155 L HN 0.361 nan 8.230 nan 0.000 0.495 156 G N 0.068 108.537 108.800 -0.552 0.000 2.806 156 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.236 156 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.236 156 G C -0.511 174.092 174.900 -0.496 0.000 1.387 156 G CA -0.725 43.847 45.100 -0.880 0.000 0.884 156 G HN 0.564 nan 8.290 nan 0.000 0.560 157 E N 0.745 120.724 120.200 -0.369 0.000 2.812 157 E HA -0.037 4.313 4.350 -0.000 0.000 0.276 157 E C 1.326 177.865 176.600 -0.101 0.000 0.946 157 E CA 1.256 57.554 56.400 -0.169 0.000 0.971 157 E CB 0.185 29.827 29.700 -0.096 0.000 0.960 157 E HN 0.723 nan 8.360 nan 0.000 0.479 158 Q N -1.927 117.844 119.800 -0.049 0.000 2.325 158 Q HA -0.219 4.120 4.340 -0.000 0.000 0.153 158 Q C 0.513 176.505 176.000 -0.014 0.000 0.593 158 Q CA 1.867 57.669 55.803 -0.002 0.000 1.337 158 Q CB -2.059 26.716 28.738 0.062 0.000 1.265 158 Q HN 0.759 nan 8.270 nan 0.000 0.987 159 S N -0.251 115.408 115.700 -0.069 0.000 2.686 159 S HA 0.478 4.948 4.470 -0.000 0.000 0.270 159 S C -1.719 172.689 174.600 -0.319 0.000 1.194 159 S CA -0.705 57.395 58.200 -0.168 0.000 0.990 159 S CB 1.643 64.805 63.200 -0.063 0.000 1.029 159 S HN -0.141 nan 8.310 nan 0.000 0.560 160 P HA -0.042 nan 4.420 nan 0.000 0.217 160 P C 1.313 178.313 177.300 -0.500 0.000 1.148 160 P CA 1.065 63.815 63.100 -0.583 0.000 0.828 160 P CB -0.147 30.974 31.700 -0.966 0.000 0.783 161 L N -1.698 119.247 121.223 -0.465 0.000 2.191 161 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 161 L C 2.526 179.312 176.870 -0.139 0.000 1.103 161 L CA 1.529 56.209 54.840 -0.267 0.000 0.769 161 L CB -1.428 40.544 42.059 -0.145 0.000 0.908 161 L HN 0.099 nan 8.230 nan 0.000 0.438 162 G N 0.161 108.873 108.800 -0.147 0.000 2.408 162 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 162 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 162 G C 1.715 176.600 174.900 -0.026 0.000 1.150 162 G CA 0.281 45.340 45.100 -0.068 0.000 0.776 162 G HN 0.199 nan 8.290 nan 0.000 0.542 163 K N 0.453 120.797 120.400 -0.094 0.000 2.031 163 K HA 0.132 4.452 4.320 -0.000 0.000 0.205 163 K C 2.475 179.025 176.600 -0.083 0.000 1.049 163 K CA 0.370 56.602 56.287 -0.091 0.000 0.939 163 K CB -0.760 31.665 32.500 -0.125 0.000 0.717 163 K HN 0.321 nan 8.250 nan 0.000 0.438 164 L N 0.163 121.322 121.223 -0.105 0.000 2.191 164 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 164 L C 2.581 179.426 176.870 -0.043 0.000 1.103 164 L CA 1.120 55.904 54.840 -0.093 0.000 0.769 164 L CB -0.393 41.584 42.059 -0.137 0.000 0.908 164 L HN 0.119 nan 8.230 nan 0.000 0.438 165 Y N 1.156 121.384 120.300 -0.119 0.000 2.206 165 Y HA -0.163 4.387 4.550 -0.000 0.000 0.292 165 Y C 2.428 178.283 175.900 -0.075 0.000 1.123 165 Y CA 1.570 59.616 58.100 -0.090 0.000 1.142 165 Y CB -0.104 38.316 38.460 -0.067 0.000 1.006 165 Y HN 0.143 nan 8.280 nan 0.000 0.518 166 I N -0.288 120.221 120.570 -0.101 0.000 2.361 166 I HA -0.004 4.166 4.170 -0.000 0.000 0.251 166 I C 1.221 177.222 176.117 -0.193 0.000 1.133 166 I CA 1.132 62.329 61.300 -0.172 0.000 1.413 166 I CB -1.113 36.865 38.000 -0.037 0.000 1.073 166 I HN 0.152 nan 8.210 nan 0.000 0.424 167 R N 2.469 122.874 120.500 -0.158 0.000 2.387 167 R HA 0.365 4.705 4.340 -0.000 0.000 0.314 167 R C -0.046 176.168 176.300 -0.145 0.000 0.958 167 R CA -0.648 55.371 56.100 -0.135 0.000 0.846 167 R CB -0.097 30.132 30.300 -0.119 0.000 1.147 167 R HN 0.500 nan 8.270 nan 0.000 0.447 168 E N 1.889 122.007 120.200 -0.138 0.000 3.250 168 E HA -0.042 4.307 4.350 -0.000 0.000 0.244 168 E C -0.681 175.805 176.600 -0.190 0.000 0.931 168 E CA 0.877 57.173 56.400 -0.173 0.000 0.954 168 E CB 0.130 29.787 29.700 -0.073 0.000 0.894 168 E HN 0.679 nan 8.360 nan 0.000 0.560 169 S N 2.681 118.162 115.700 -0.366 0.000 2.704 169 S HA 0.651 5.121 4.470 -0.000 0.000 0.296 169 S C -1.536 172.655 174.600 -0.683 0.000 1.138 169 S CA -0.632 57.383 58.200 -0.308 0.000 0.875 169 S CB 0.908 64.008 63.200 -0.168 0.000 1.151 169 S HN 0.433 nan 8.310 nan 0.000 0.500 170 Y N -0.208 120.022 120.300 -0.116 0.000 2.504 170 Y HA 0.550 5.100 4.550 -0.000 0.000 0.344 170 Y C -0.643 175.069 175.900 -0.313 0.000 1.023 170 Y CA -0.954 57.031 58.100 -0.192 0.000 1.020 170 Y CB 1.321 39.695 38.460 -0.143 0.000 1.282 170 Y HN 0.315 nan 8.280 nan 0.000 0.454 171 V N 3.927 123.577 119.914 -0.441 0.000 2.483 171 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 171 V C -0.999 174.754 176.094 -0.568 0.000 1.035 171 V CA -0.721 61.203 62.300 -0.627 0.000 0.896 171 V CB 1.726 32.891 31.823 -1.097 0.000 0.986 171 V HN 0.538 nan 8.190 nan 0.000 0.447 172 L N 6.264 127.300 121.223 -0.312 0.000 2.372 172 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 172 L C -0.800 176.004 176.870 -0.112 0.000 0.989 172 L CA 0.025 54.749 54.840 -0.192 0.000 0.841 172 L CB 1.204 43.167 42.059 -0.160 0.000 1.225 172 L HN 0.544 nan 8.230 nan 0.000 0.414 173 L N 5.958 127.145 121.223 -0.060 0.000 2.261 173 L HA 0.360 4.700 4.340 -0.000 0.000 0.289 173 L C -0.498 176.342 176.870 -0.051 0.000 1.059 173 L CA -0.518 54.300 54.840 -0.037 0.000 0.816 173 L CB 1.253 43.252 42.059 -0.100 0.000 1.191 173 L HN 0.516 nan 8.230 nan 0.000 0.431 174 L N 4.273 125.467 121.223 -0.048 0.000 2.504 174 L HA 0.517 4.857 4.340 -0.000 0.000 0.249 174 L C 0.733 177.576 176.870 -0.045 0.000 1.120 174 L CA 0.231 55.036 54.840 -0.058 0.000 0.997 174 L CB 0.342 42.351 42.059 -0.084 0.000 1.349 174 L HN 0.784 nan 8.230 nan 0.000 0.439 175 G N 2.667 111.443 108.800 -0.040 0.000 2.143 175 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.249 175 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.249 175 G C 0.203 175.089 174.900 -0.025 0.000 0.981 175 G CA 0.144 45.226 45.100 -0.029 0.000 0.665 175 G HN 1.167 nan 8.290 nan 0.000 0.528 176 A N -0.489 122.311 122.820 -0.034 0.000 2.365 176 A HA 0.730 5.050 4.320 -0.000 0.000 0.318 176 A C -0.181 177.356 177.584 -0.078 0.000 1.091 176 A CA -0.229 51.789 52.037 -0.031 0.000 0.763 176 A CB 1.470 20.471 19.000 0.002 0.000 1.248 176 A HN 0.158 nan 8.150 nan 0.000 0.442 177 D N 0.282 120.648 120.400 -0.056 0.000 2.478 177 D HA 0.373 5.013 4.640 -0.000 0.000 0.269 177 D C 0.626 176.884 176.300 -0.069 0.000 1.232 177 D CA -0.355 53.600 54.000 -0.074 0.000 1.059 177 D CB 0.545 41.366 40.800 0.035 0.000 1.104 177 D HN 0.408 nan 8.370 nan 0.000 0.566 178 F N 0.148 120.136 119.950 0.063 0.000 2.494 178 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 178 F C 1.975 177.865 175.800 0.149 0.000 1.106 178 F CA 0.478 58.539 58.000 0.101 0.000 1.452 178 F CB 0.030 39.092 39.000 0.103 0.000 1.085 178 F HN 0.293 nan 8.300 nan 0.000 0.569 179 D N -1.360 119.191 120.400 0.252 0.000 2.371 179 D HA -0.092 4.548 4.640 -0.000 0.000 0.221 179 D C 1.391 177.747 176.300 0.093 0.000 0.986 179 D CA 0.780 54.894 54.000 0.190 0.000 0.899 179 D CB -0.542 40.317 40.800 0.098 0.000 0.902 179 D HN 0.134 nan 8.370 nan 0.000 0.530 180 S N -0.743 114.965 115.700 0.014 0.000 2.540 180 S HA 0.033 4.503 4.470 -0.000 0.000 0.218 180 S C 0.895 175.217 174.600 -0.463 0.000 0.977 180 S CA -0.435 57.663 58.200 -0.170 0.000 0.918 180 S CB 0.295 63.386 63.200 -0.182 0.000 0.806 180 S HN 0.186 nan 8.310 nan 0.000 0.496 181 S N 2.695 118.287 115.700 -0.181 0.000 3.829 181 S HA 0.076 4.546 4.470 -0.000 0.000 0.250 181 S C 1.284 175.821 174.600 -0.104 0.000 1.263 181 S CA -0.163 57.864 58.200 -0.288 0.000 0.955 181 S CB -0.804 62.242 63.200 -0.258 0.000 1.611 181 S HN 0.395 nan 8.310 nan 0.000 0.483 182 T N 2.448 117.008 114.554 0.010 0.000 2.714 182 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 182 T C 2.254 177.096 174.700 0.236 0.000 1.036 182 T CA 1.976 64.267 62.100 0.318 0.000 1.148 182 T CB -1.036 68.096 68.868 0.440 0.000 0.856 182 T HN 1.046 nan 8.240 nan 0.000 0.462 183 C N 0.780 120.101 119.300 0.034 0.000 2.398 183 C HA -0.148 4.312 4.460 -0.000 0.000 0.279 183 C C 2.285 177.243 174.990 -0.054 0.000 1.250 183 C CA 0.341 59.328 59.018 -0.052 0.000 1.786 183 C CB -2.257 25.389 27.740 -0.157 0.000 2.018 183 C HN 0.570 nan 8.230 nan 0.000 0.494 184 F N 0.170 120.014 119.950 -0.177 0.000 2.269 184 F HA -0.137 4.390 4.527 -0.000 0.000 0.301 184 F C 2.958 178.670 175.800 -0.147 0.000 1.082 184 F CA 1.395 59.124 58.000 -0.451 0.000 1.360 184 F CB -0.597 37.542 39.000 -1.435 0.000 1.041 184 F HN 0.352 nan 8.300 nan 0.000 0.512 185 H N -0.055 119.187 119.070 0.286 0.000 2.390 185 H HA -0.205 4.351 4.556 -0.000 0.000 0.298 185 H C 2.219 177.690 175.328 0.238 0.000 1.106 185 H CA 1.586 57.757 56.048 0.205 0.000 1.297 185 H CB -0.583 29.122 29.762 -0.096 0.000 1.375 185 H HN 0.247 nan 8.280 nan 0.000 0.509 186 L N 0.920 122.313 121.223 0.282 0.000 2.131 186 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 186 L C 2.442 179.432 176.870 0.199 0.000 1.092 186 L CA 1.711 56.658 54.840 0.178 0.000 0.759 186 L CB -0.803 41.245 42.059 -0.017 0.000 0.903 186 L HN 0.161 nan 8.230 nan 0.000 0.435 187 A N -0.808 122.128 122.820 0.193 0.000 1.969 187 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 187 A C 2.076 179.750 177.584 0.150 0.000 1.169 187 A CA 1.478 53.627 52.037 0.187 0.000 0.635 187 A CB -0.561 18.620 19.000 0.303 0.000 0.810 187 A HN 0.629 nan 8.150 nan 0.000 0.445 188 E N -1.351 118.915 120.200 0.110 0.000 2.265 188 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 188 E C 0.746 177.265 176.600 -0.134 0.000 0.996 188 E CA 1.129 57.471 56.400 -0.097 0.000 0.832 188 E CB -0.249 29.442 29.700 -0.015 0.000 0.756 188 E HN 0.876 nan 8.360 nan 0.000 0.491 189 Y N -0.205 120.079 120.300 -0.027 0.000 2.466 189 Y HA 0.178 4.728 4.550 -0.000 0.000 0.272 189 Y C 1.119 176.955 175.900 -0.106 0.000 1.169 189 Y CA 0.193 58.222 58.100 -0.117 0.000 1.285 189 Y CB 0.447 38.814 38.460 -0.155 0.000 1.078 189 Y HN -0.165 nan 8.280 nan 0.000 0.523 190 R N 0.791 121.330 120.500 0.065 0.000 2.662 190 R HA 0.338 4.678 4.340 -0.000 0.000 0.396 190 R C -0.364 175.954 176.300 0.031 0.000 1.096 190 R CA -0.045 56.074 56.100 0.031 0.000 1.081 190 R CB 0.321 30.631 30.300 0.016 0.000 1.382 190 R HN 0.240 nan 8.270 nan 0.000 0.580 191 I N -4.051 116.530 120.570 0.017 0.000 3.145 191 I HA 0.551 4.721 4.170 -0.000 0.000 0.313 191 I C -1.871 174.255 176.117 0.014 0.000 1.122 191 I CA -2.594 58.727 61.300 0.035 0.000 0.987 191 I CB 1.953 39.995 38.000 0.070 0.000 1.236 191 I HN -0.219 nan 8.210 nan 0.000 0.453 192 P HA -0.118 nan 4.420 nan 0.000 0.219 192 P C 0.254 177.555 177.300 0.002 0.000 1.150 192 P CA 1.130 64.237 63.100 0.011 0.000 0.814 192 P CB -0.025 31.687 31.700 0.020 0.000 0.787 193 Y N 2.985 123.248 120.300 -0.062 0.000 2.425 193 Y HA 0.203 4.753 4.550 -0.000 0.000 0.331 193 Y C 0.085 175.917 175.900 -0.112 0.000 1.157 193 Y CA -0.014 58.041 58.100 -0.075 0.000 1.372 193 Y CB 0.364 38.781 38.460 -0.072 0.000 1.253 193 Y HN 0.056 nan 8.280 nan 0.000 0.536 194 Q N 4.533 123.766 119.800 -0.944 0.000 2.507 194 Q HA 0.277 4.617 4.340 -0.000 0.000 0.242 194 Q C -1.967 173.680 176.000 -0.589 0.000 0.911 194 Q CA -0.959 54.451 55.803 -0.655 0.000 1.019 194 Q CB 0.849 29.393 28.738 -0.323 0.000 1.523 194 Q HN 0.649 nan 8.270 nan 0.000 0.459 195 K N 3.381 123.498 120.400 -0.471 0.000 2.300 195 K HA 0.416 4.736 4.320 -0.000 0.000 0.264 195 K C -0.640 175.851 176.600 -0.182 0.000 1.083 195 K CA -0.378 55.739 56.287 -0.284 0.000 0.958 195 K CB 0.683 33.069 32.500 -0.191 0.000 1.318 195 K HN 0.566 nan 8.250 nan 0.000 0.448 196 I N 5.422 125.918 120.570 -0.123 0.000 2.436 196 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 196 I C 0.298 176.375 176.117 -0.067 0.000 1.083 196 I CA 0.109 61.389 61.300 -0.034 0.000 1.372 196 I CB 0.336 38.354 38.000 0.031 0.000 1.408 196 I HN 0.392 nan 8.210 nan 0.000 0.516 197 I N 6.243 126.760 120.570 -0.089 0.000 3.002 197 I HA 0.337 4.507 4.170 -0.000 0.000 0.310 197 I C -0.199 175.816 176.117 -0.169 0.000 1.087 197 I CA -1.004 60.223 61.300 -0.122 0.000 1.017 197 I CB 2.162 40.082 38.000 -0.133 0.000 1.226 197 I HN 0.486 nan 8.210 nan 0.000 0.443 198 N N 3.369 121.968 118.700 -0.170 0.000 2.419 198 N HA 0.448 5.188 4.740 -0.000 0.000 0.277 198 N C -0.998 174.353 175.510 -0.265 0.000 1.006 198 N CA -0.382 52.539 53.050 -0.214 0.000 0.923 198 N CB 1.697 40.105 38.487 -0.133 0.000 1.140 198 N HN 0.441 nan 8.380 nan 0.000 0.488 199 R N 0.210 120.429 120.500 -0.470 0.000 2.892 199 R HA 0.743 5.083 4.340 -0.000 0.000 0.265 199 R C -0.030 176.079 176.300 -0.318 0.000 1.025 199 R CA -1.044 54.777 56.100 -0.465 0.000 0.982 199 R CB 1.857 31.717 30.300 -0.732 0.000 1.185 199 R HN 0.510 nan 8.270 nan 0.000 0.484 200 G N -0.377 108.346 108.800 -0.127 0.000 2.612 200 G HA2 0.730 4.690 3.960 -0.000 0.000 0.298 200 G HA3 0.730 4.690 3.960 -0.000 0.000 0.298 200 G C -1.749 172.733 174.900 -0.696 0.000 1.336 200 G CA -0.483 44.449 45.100 -0.281 0.000 0.953 200 G HN 0.650 nan 8.290 nan 0.000 0.482 201 A N 1.798 123.936 122.820 -1.137 0.000 2.594 201 A HA 0.874 5.194 4.320 -0.000 0.000 0.296 201 A C -3.133 173.939 177.584 -0.853 0.000 1.061 201 A CA -1.235 50.206 52.037 -0.992 0.000 0.689 201 A CB 2.207 20.907 19.000 -0.499 0.000 1.280 201 A HN 0.535 nan 8.150 nan 0.000 0.406 202 P HA 0.429 nan 4.420 nan 0.000 0.276 202 P C -0.849 176.390 177.300 -0.102 0.000 1.264 202 P CA 0.560 63.595 63.100 -0.108 0.000 0.769 202 P CB 0.400 32.161 31.700 0.102 0.000 0.840 203 I N 4.283 124.799 120.570 -0.090 0.000 2.689 203 I HA 0.369 4.539 4.170 -0.000 0.000 0.299 203 I C 0.331 176.429 176.117 -0.032 0.000 1.059 203 I CA -1.376 59.874 61.300 -0.083 0.000 1.055 203 I CB 2.502 40.400 38.000 -0.170 0.000 1.243 203 I HN 0.146 nan 8.210 nan 0.000 0.425 204 I N 6.208 126.764 120.570 -0.024 0.000 2.287 204 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 204 I C -0.558 175.547 176.117 -0.020 0.000 1.069 204 I CA -0.510 60.783 61.300 -0.011 0.000 1.237 204 I CB 0.903 38.897 38.000 -0.010 0.000 1.418 204 I HN 0.107 nan 8.210 nan 0.000 0.481 205 V N 5.189 125.094 119.914 -0.016 0.000 2.383 205 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 205 V C 1.098 177.188 176.094 -0.008 0.000 1.036 205 V CA -0.366 61.923 62.300 -0.018 0.000 0.889 205 V CB 0.860 32.671 31.823 -0.019 0.000 0.985 205 V HN 0.934 nan 8.190 nan 0.000 0.459 206 E N 3.473 123.668 120.200 -0.008 0.000 1.975 206 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 206 E C 1.582 178.183 176.600 0.001 0.000 1.338 206 E CA 1.788 58.186 56.400 -0.003 0.000 0.680 206 E CB -1.443 28.255 29.700 -0.003 0.000 1.049 206 E HN 1.958 nan 8.360 nan 0.000 0.315 207 G N -2.763 106.039 108.800 0.003 0.000 2.893 207 G HA2 0.440 4.400 3.960 -0.000 0.000 0.160 207 G HA3 0.440 4.400 3.960 -0.000 0.000 0.160 207 G C 0.854 175.761 174.900 0.012 0.000 2.432 207 G CA 0.852 45.956 45.100 0.007 0.000 1.388 207 G HN 1.687 nan 8.290 nan 0.000 0.415 208 K N 0.720 121.128 120.400 0.014 0.000 2.177 208 K HA 0.880 5.200 4.320 -0.000 0.000 0.238 208 K C 0.273 176.889 176.600 0.025 0.000 1.015 208 K CA 0.237 56.536 56.287 0.021 0.000 0.922 208 K CB 0.610 33.124 32.500 0.023 0.000 1.127 208 K HN 0.876 nan 8.250 nan 0.000 0.469 209 R N 0.441 120.964 120.500 0.038 0.000 2.312 209 R HA 0.608 4.948 4.340 -0.000 0.000 0.311 209 R C -1.196 175.144 176.300 0.067 0.000 1.004 209 R CA -0.347 55.783 56.100 0.051 0.000 0.902 209 R CB 1.055 31.395 30.300 0.067 0.000 1.073 209 R HN 0.454 nan 8.270 nan 0.000 0.457 210 V N 5.406 125.362 119.914 0.071 0.000 3.007 210 V HA 0.421 4.541 4.120 -0.000 0.000 0.311 210 V C -1.527 174.660 176.094 0.155 0.000 1.120 210 V CA -0.942 61.421 62.300 0.105 0.000 0.980 210 V CB 2.120 33.981 31.823 0.064 0.000 1.033 210 V HN 0.904 nan 8.190 nan 0.000 0.429 211 W N 6.109 127.408 121.300 -0.001 0.000 2.357 211 W HA 0.508 5.168 4.660 -0.000 0.000 0.317 211 W C -0.494 176.026 176.519 0.001 0.000 1.101 211 W CA -0.615 56.730 57.345 0.001 0.000 1.380 211 W CB 1.395 30.856 29.460 0.002 0.000 1.266 211 W HN 0.647 nan 8.180 nan 0.000 0.419 212 K N 4.470 124.771 120.400 -0.165 0.000 2.156 212 K HA 0.223 4.542 4.320 -0.000 0.000 0.271 212 K C -0.359 176.180 176.600 -0.102 0.000 0.995 212 K CA -0.049 56.178 56.287 -0.099 0.000 0.890 212 K CB 1.069 33.483 32.500 -0.143 0.000 1.073 212 K HN 0.426 nan 8.250 nan 0.000 0.454 213 E N 3.053 123.281 120.200 0.048 0.000 2.202 213 E HA 0.352 4.702 4.350 -0.000 0.000 0.272 213 E C -1.095 175.599 176.600 0.156 0.000 0.951 213 E CA -0.959 55.492 56.400 0.086 0.000 0.813 213 E CB 1.440 31.183 29.700 0.072 0.000 1.151 213 E HN 0.610 nan 8.360 nan 0.000 0.398 214 Y N -1.432 118.794 120.300 -0.124 0.000 2.592 214 Y HA 0.409 4.959 4.550 -0.000 0.000 0.334 214 Y C -0.941 174.869 175.900 -0.150 0.000 1.136 214 Y CA -1.452 56.564 58.100 -0.140 0.000 1.042 214 Y CB 1.016 39.383 38.460 -0.155 0.000 1.325 214 Y HN 0.228 nan 8.280 nan 0.000 0.457 215 K N 1.967 122.212 120.400 -0.259 0.000 2.322 215 K HA 0.365 4.685 4.320 -0.000 0.000 0.283 215 K C -1.072 175.263 176.600 -0.443 0.000 1.042 215 K CA 0.051 56.118 56.287 -0.367 0.000 0.958 215 K CB 0.941 33.208 32.500 -0.389 0.000 0.984 215 K HN 0.850 nan 8.250 nan 0.000 0.473 216 E N 3.527 123.584 120.200 -0.238 0.000 2.412 216 E HA 0.302 4.652 4.350 -0.000 0.000 0.279 216 E C -1.557 175.064 176.600 0.036 0.000 0.984 216 E CA -0.636 55.785 56.400 0.035 0.000 0.788 216 E CB 1.003 30.676 29.700 -0.046 0.000 1.277 216 E HN 0.491 nan 8.360 nan 0.000 0.455 217 L N 1.577 122.786 121.223 -0.024 0.000 2.421 217 L HA 0.444 4.784 4.340 -0.000 0.000 0.263 217 L C 0.439 176.922 176.870 -0.646 0.000 1.122 217 L CA -0.502 54.136 54.840 -0.336 0.000 0.804 217 L CB 1.025 42.773 42.059 -0.519 0.000 1.150 217 L HN 0.568 nan 8.230 nan 0.000 0.457 218 E N 1.634 121.577 120.200 -0.429 0.000 2.081 218 E HA 0.297 4.647 4.350 -0.000 0.000 0.281 218 E C -1.161 175.281 176.600 -0.262 0.000 0.986 218 E CA -0.497 55.699 56.400 -0.340 0.000 0.796 218 E CB 0.641 30.264 29.700 -0.128 0.000 1.085 218 E HN 0.251 nan 8.360 nan 0.000 0.398 219 F N 2.639 122.619 119.950 0.050 0.000 2.410 219 F HA 0.299 4.826 4.527 -0.000 0.000 0.334 219 F C 1.239 177.077 175.800 0.063 0.000 1.134 219 F CA -0.583 57.465 58.000 0.080 0.000 1.227 219 F CB 0.800 39.906 39.000 0.177 0.000 1.194 219 F HN 0.281 nan 8.300 nan 0.000 0.571 220 R N 1.792 122.455 120.500 0.272 0.000 3.463 220 R HA 0.050 4.390 4.340 -0.000 0.000 0.303 220 R C 0.781 177.163 176.300 0.137 0.000 1.370 220 R CA -0.139 56.058 56.100 0.161 0.000 1.524 220 R CB 0.250 30.614 30.300 0.107 0.000 1.389 220 R HN 0.644 nan 8.270 nan 0.000 0.640 221 E N 1.958 122.092 120.200 -0.110 0.000 2.511 221 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 221 E C 0.568 177.002 176.600 -0.277 0.000 1.066 221 E CA 0.708 56.684 56.400 -0.706 0.000 0.871 221 E CB 0.413 29.574 29.700 -0.897 0.000 0.863 221 E HN 0.447 nan 8.360 nan 0.000 0.520 222 E N 1.216 121.401 120.200 -0.025 0.000 2.489 222 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 222 E C 1.636 178.291 176.600 0.091 0.000 1.057 222 E CA 0.023 56.443 56.400 0.032 0.000 0.866 222 E CB -0.288 29.438 29.700 0.043 0.000 0.916 222 E HN 0.376 nan 8.360 nan 0.000 0.500 223 L N -0.675 120.650 121.223 0.169 0.000 2.556 223 L HA 0.173 4.513 4.340 -0.000 0.000 0.226 223 L C 1.723 178.606 176.870 0.021 0.000 1.089 223 L CA -0.155 54.758 54.840 0.123 0.000 0.864 223 L CB -0.298 41.906 42.059 0.241 0.000 1.067 223 L HN -0.117 nan 8.230 nan 0.000 0.477 224 F N 1.276 121.147 119.950 -0.133 0.000 2.147 224 F HA -0.310 4.217 4.527 -0.000 0.000 0.301 224 F C 2.749 178.468 175.800 -0.134 0.000 1.084 224 F CA 1.747 59.669 58.000 -0.130 0.000 1.268 224 F CB -0.651 38.394 39.000 0.074 0.000 1.009 224 F HN 0.157 nan 8.300 nan 0.000 0.486 225 Q N 0.483 120.358 119.800 0.125 0.000 2.119 225 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 225 Q C 2.159 178.087 176.000 -0.120 0.000 0.972 225 Q CA 1.960 57.812 55.803 0.081 0.000 0.847 225 Q CB -0.388 28.409 28.738 0.097 0.000 0.903 225 Q HN 0.571 nan 8.270 nan 0.000 0.433 226 E N -1.243 118.833 120.200 -0.207 0.000 2.152 226 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 226 E C 1.638 177.866 176.600 -0.620 0.000 0.983 226 E CA 1.048 57.275 56.400 -0.288 0.000 0.818 226 E CB 0.133 29.741 29.700 -0.153 0.000 0.758 226 E HN 0.266 nan 8.360 nan 0.000 0.467 227 V N 0.819 120.130 119.914 -1.004 0.000 2.358 227 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 227 V C 2.423 177.912 176.094 -1.008 0.000 1.047 227 V CA 1.813 63.251 62.300 -1.436 0.000 1.035 227 V CB -0.842 29.849 31.823 -1.886 0.000 0.658 227 V HN 0.518 nan 8.190 nan 0.000 0.452 228 G N -0.913 107.295 108.800 -0.988 0.000 2.433 228 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 228 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 228 G C 1.477 175.661 174.900 -1.194 0.000 1.186 228 G CA 0.772 45.020 45.100 -1.421 0.000 0.779 228 G HN 0.531 nan 8.290 nan 0.000 0.543 229 Q N 0.119 119.454 119.800 -0.776 0.000 2.297 229 Q HA 0.004 4.344 4.340 -0.000 0.000 0.208 229 Q C 2.873 178.713 176.000 -0.268 0.000 0.981 229 Q CA 1.003 56.577 55.803 -0.382 0.000 0.876 229 Q CB -0.181 28.447 28.738 -0.183 0.000 0.921 229 Q HN 0.522 nan 8.270 nan 0.000 0.446 230 A N 0.264 122.920 122.820 -0.273 0.000 1.898 230 A HA -0.135 4.185 4.320 -0.000 0.000 0.214 230 A C 1.775 179.209 177.584 -0.249 0.000 1.183 230 A CA 0.617 52.622 52.037 -0.054 0.000 0.622 230 A CB -0.665 18.437 19.000 0.171 0.000 0.824 230 A HN 0.441 nan 8.150 nan 0.000 0.444 231 F N 1.403 120.889 119.950 -0.773 0.000 2.120 231 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 231 F C 2.050 177.453 175.800 -0.662 0.000 1.095 231 F CA 2.222 59.429 58.000 -1.323 0.000 1.249 231 F CB -0.270 38.161 39.000 -0.948 0.000 0.995 231 F HN 0.365 nan 8.300 nan 0.000 0.480 232 E N -0.025 119.947 120.200 -0.380 0.000 2.331 232 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 232 E C 2.272 178.723 176.600 -0.248 0.000 1.008 232 E CA 0.600 56.836 56.400 -0.273 0.000 0.843 232 E CB -0.313 29.312 29.700 -0.124 0.000 0.761 232 E HN 0.564 nan 8.360 nan 0.000 0.507 233 A N 1.119 123.793 122.820 -0.244 0.000 1.873 233 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 233 A C 1.727 179.188 177.584 -0.206 0.000 1.186 233 A CA 1.339 53.277 52.037 -0.165 0.000 0.616 233 A CB -0.009 18.936 19.000 -0.090 0.000 0.823 233 A HN 0.100 nan 8.150 nan 0.000 0.442 234 E N -1.669 118.352 120.200 -0.298 0.000 2.601 234 E HA 0.144 4.494 4.350 -0.000 0.000 0.219 234 E C -0.550 175.638 176.600 -0.686 0.000 0.964 234 E CA -0.184 55.973 56.400 -0.405 0.000 1.050 234 E CB 0.427 29.913 29.700 -0.357 0.000 1.068 234 E HN 0.643 nan 8.360 nan 0.000 0.496 235 H N 0.406 119.131 119.070 -0.575 0.000 2.529 235 H HA 0.280 4.836 4.556 -0.000 0.000 0.348 235 H C -0.115 174.925 175.328 -0.481 0.000 1.152 235 H CA -0.927 54.734 56.048 -0.645 0.000 1.202 235 H CB 1.114 30.120 29.762 -1.260 0.000 1.562 235 H HN -0.001 nan 8.280 nan 0.000 0.515 236 N N 2.164 120.772 118.700 -0.153 0.000 2.412 236 N HA 0.003 4.743 4.740 -0.000 0.000 0.254 236 N C -0.124 175.423 175.510 0.062 0.000 1.232 236 N CA 0.697 53.730 53.050 -0.029 0.000 0.880 236 N CB 0.668 39.182 38.487 0.046 0.000 1.076 236 N HN 0.478 nan 8.380 nan 0.000 0.458 237 M N 2.202 121.855 119.600 0.089 0.000 2.284 237 M HA 0.102 4.582 4.480 -0.000 0.000 0.229 237 M C -0.887 175.501 176.300 0.147 0.000 0.984 237 M CA -0.598 54.812 55.300 0.183 0.000 1.016 237 M CB 1.497 34.185 32.600 0.147 0.000 2.379 237 M HN 0.167 nan 8.290 nan 0.000 0.459 238 K N 2.208 122.705 120.400 0.162 0.000 2.414 238 K HA 0.543 4.863 4.320 -0.000 0.000 0.272 238 K C -0.294 176.365 176.600 0.099 0.000 0.993 238 K CA -0.070 56.276 56.287 0.099 0.000 0.964 238 K CB 1.139 33.683 32.500 0.074 0.000 0.925 238 K HN 0.460 nan 8.250 nan 0.000 0.487 239 V N -0.299 119.651 119.914 0.060 0.000 3.114 239 V HA 0.828 4.948 4.120 -0.000 0.000 0.308 239 V C 0.243 176.352 176.094 0.025 0.000 1.168 239 V CA -0.746 61.583 62.300 0.049 0.000 1.015 239 V CB 2.285 34.137 31.823 0.050 0.000 1.050 239 V HN 1.009 nan 8.190 nan 0.000 0.433 240 G N 1.606 110.416 108.800 0.015 0.000 2.313 240 G HA2 0.392 4.352 3.960 -0.000 0.000 0.296 240 G HA3 0.392 4.352 3.960 -0.000 0.000 0.296 240 G C -2.011 172.887 174.900 -0.003 0.000 1.356 240 G CA -0.883 44.220 45.100 0.004 0.000 0.833 240 G HN 0.559 nan 8.290 nan 0.000 0.552 241 K N -0.821 119.575 120.400 -0.007 0.000 2.156 241 K HA 0.715 5.035 4.320 -0.000 0.000 0.250 241 K C -1.042 175.545 176.600 -0.020 0.000 0.955 241 K CA -0.812 55.469 56.287 -0.011 0.000 0.855 241 K CB 2.488 34.984 32.500 -0.006 0.000 1.101 241 K HN 0.244 nan 8.250 nan 0.000 0.434 242 V N 2.562 122.461 119.914 -0.026 0.000 2.439 242 V HA 0.317 4.437 4.120 -0.000 0.000 0.277 242 V C 0.430 176.504 176.094 -0.033 0.000 1.008 242 V CA 0.066 62.344 62.300 -0.037 0.000 0.846 242 V CB 0.482 32.274 31.823 -0.052 0.000 1.031 242 V HN 1.178 nan 8.190 nan 0.000 0.441 243 G N 4.902 113.688 108.800 -0.024 0.000 2.523 243 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.271 243 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.271 243 G C 0.470 175.368 174.900 -0.003 0.000 1.146 243 G CA 0.321 45.413 45.100 -0.013 0.000 0.961 243 G HN 1.640 nan 8.290 nan 0.000 0.549 244 S N 0.080 115.781 115.700 0.002 0.000 2.449 244 S HA 0.749 5.219 4.470 -0.000 0.000 0.237 244 S C 0.104 174.704 174.600 0.001 0.000 1.214 244 S CA 0.923 59.127 58.200 0.007 0.000 1.226 244 S CB 0.751 63.962 63.200 0.019 0.000 0.904 244 S HN 2.159 nan 8.310 nan 0.000 0.490 245 A N 1.629 124.444 122.820 -0.009 0.000 2.330 245 A HA 0.556 4.876 4.320 -0.000 0.000 0.313 245 A C -0.216 177.359 177.584 -0.015 0.000 1.124 245 A CA -0.949 51.079 52.037 -0.014 0.000 0.774 245 A CB 0.568 19.552 19.000 -0.026 0.000 1.198 245 A HN 0.629 nan 8.150 nan 0.000 0.465 246 N N 1.416 120.109 118.700 -0.011 0.000 2.416 246 N HA 0.285 5.025 4.740 -0.000 0.000 0.265 246 N C -0.706 174.792 175.510 -0.020 0.000 1.195 246 N CA 0.038 53.082 53.050 -0.009 0.000 0.943 246 N CB 0.486 38.972 38.487 -0.002 0.000 1.115 246 N HN 0.577 nan 8.380 nan 0.000 0.481 247 C N 2.106 121.396 119.300 -0.016 0.000 2.454 247 C HA 0.561 5.021 4.460 -0.000 0.000 0.336 247 C C 0.249 175.242 174.990 0.005 0.000 1.189 247 C CA -0.914 58.092 59.018 -0.020 0.000 1.877 247 C CB 1.098 28.822 27.740 -0.028 0.000 2.348 247 C HN 0.697 nan 8.230 nan 0.000 0.508 248 R N 1.232 121.743 120.500 0.018 0.000 2.673 248 R HA 0.764 5.104 4.340 -0.000 0.000 0.281 248 R C -1.798 174.594 176.300 0.153 0.000 0.991 248 R CA -0.763 55.404 56.100 0.111 0.000 0.896 248 R CB 1.817 32.186 30.300 0.114 0.000 1.201 248 R HN 0.482 nan 8.270 nan 0.000 0.457 249 L N 4.218 125.567 121.223 0.210 0.000 2.406 249 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 249 L C -1.577 175.488 176.870 0.326 0.000 0.980 249 L CA -0.461 54.456 54.840 0.128 0.000 0.831 249 L CB 1.340 43.419 42.059 0.034 0.000 1.253 249 L HN 0.673 nan 8.230 nan 0.000 0.406 250 F N 1.375 121.451 119.950 0.209 0.000 2.686 250 F HA 0.682 5.209 4.527 -0.000 0.000 0.311 250 F C -0.373 175.580 175.800 0.255 0.000 1.128 250 F CA -1.140 57.030 58.000 0.283 0.000 0.946 250 F CB 1.104 40.312 39.000 0.347 0.000 1.336 250 F HN 0.368 nan 8.300 nan 0.000 0.457 251 S N 1.508 117.436 115.700 0.380 0.000 2.531 251 S HA 0.201 4.671 4.470 -0.000 0.000 0.279 251 S C 0.728 175.370 174.600 0.071 0.000 1.305 251 S CA -0.535 57.656 58.200 -0.016 0.000 1.058 251 S CB 0.702 63.919 63.200 0.028 0.000 0.899 251 S HN 0.866 nan 8.310 nan 0.000 0.493 252 L N 4.964 126.098 121.223 -0.147 0.000 2.095 252 L HA 0.010 4.350 4.340 -0.000 0.000 0.204 252 L C 2.329 179.238 176.870 0.065 0.000 1.080 252 L CA 1.586 56.394 54.840 -0.053 0.000 0.759 252 L CB -0.763 41.223 42.059 -0.121 0.000 0.914 252 L HN 0.789 nan 8.230 nan 0.000 0.439 253 T N -0.620 113.937 114.554 0.004 0.000 2.684 253 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 253 T C 1.681 176.498 174.700 0.196 0.000 1.036 253 T CA 1.812 63.952 62.100 0.066 0.000 1.148 253 T CB -0.234 68.466 68.868 -0.281 0.000 0.863 253 T HN 0.416 nan 8.240 nan 0.000 0.436 254 E N 0.623 120.922 120.200 0.165 0.000 2.085 254 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 254 E C 2.448 179.229 176.600 0.302 0.000 0.994 254 E CA 1.037 57.598 56.400 0.269 0.000 0.801 254 E CB -0.191 29.726 29.700 0.362 0.000 0.743 254 E HN 0.492 nan 8.360 nan 0.000 0.453 255 A N 0.248 123.144 122.820 0.127 0.000 1.902 255 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 255 A C 2.380 180.035 177.584 0.119 0.000 1.181 255 A CA 1.363 53.267 52.037 -0.221 0.000 0.623 255 A CB -0.563 18.275 19.000 -0.270 0.000 0.818 255 A HN 0.198 nan 8.150 nan 0.000 0.443 256 V N 0.443 120.460 119.914 0.172 0.000 2.427 256 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 256 V C 2.034 178.216 176.094 0.147 0.000 1.051 256 V CA 2.253 64.654 62.300 0.168 0.000 1.048 256 V CB -0.831 31.044 31.823 0.088 0.000 0.666 256 V HN 0.463 nan 8.190 nan 0.000 0.456 257 D N -0.721 119.807 120.400 0.214 0.000 2.219 257 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 257 D C 1.734 178.128 176.300 0.158 0.000 0.970 257 D CA 1.032 55.151 54.000 0.198 0.000 0.851 257 D CB -0.126 40.825 40.800 0.252 0.000 0.943 257 D HN 0.491 nan 8.370 nan 0.000 0.488 258 F N 0.629 120.595 119.950 0.027 0.000 2.317 258 F HA 0.188 4.715 4.527 -0.000 0.000 0.293 258 F C 2.083 177.828 175.800 -0.091 0.000 1.085 258 F CA 0.777 58.769 58.000 -0.014 0.000 1.390 258 F CB -0.046 38.976 39.000 0.035 0.000 1.077 258 F HN -0.081 nan 8.300 nan 0.000 0.517 259 A N 0.142 122.898 122.820 -0.106 0.000 1.933 259 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 259 A C 2.229 179.707 177.584 -0.177 0.000 1.175 259 A CA 1.863 53.654 52.037 -0.409 0.000 0.628 259 A CB -0.987 17.819 19.000 -0.323 0.000 0.814 259 A HN 0.549 nan 8.150 nan 0.000 0.444 260 E N -0.000 120.216 120.200 0.027 0.000 2.038 260 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 260 E C 1.962 178.585 176.600 0.038 0.000 1.000 260 E CA 1.576 58.050 56.400 0.123 0.000 0.803 260 E CB -0.138 29.608 29.700 0.077 0.000 0.750 260 E HN 0.606 nan 8.360 nan 0.000 0.448 261 K N -0.506 119.835 120.400 -0.098 0.000 2.147 261 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 261 K C 1.806 178.273 176.600 -0.222 0.000 1.049 261 K CA 1.344 57.536 56.287 -0.157 0.000 0.936 261 K CB -0.279 32.099 32.500 -0.203 0.000 0.722 261 K HN 0.336 nan 8.250 nan 0.000 0.446 262 W N 0.491 121.437 121.300 -0.590 0.000 2.409 262 W HA -0.133 4.527 4.660 -0.000 0.000 0.299 262 W C 1.500 177.797 176.519 -0.370 0.000 1.203 262 W CA 1.063 58.050 57.345 -0.597 0.000 1.298 262 W CB -0.102 28.851 29.460 -0.845 0.000 1.127 262 W HN -0.113 nan 8.180 nan 0.000 0.528 263 F N 0.525 120.561 119.950 0.143 0.000 2.084 263 F HA -0.165 4.362 4.527 -0.000 0.000 0.296 263 F C 2.298 178.041 175.800 -0.096 0.000 1.111 263 F CA 1.559 59.600 58.000 0.068 0.000 1.224 263 F CB -1.340 37.717 39.000 0.095 0.000 0.991 263 F HN -0.194 nan 8.300 nan 0.000 0.471 264 I N -0.067 120.578 120.570 0.125 0.000 2.163 264 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 264 I C 2.098 178.181 176.117 -0.057 0.000 1.085 264 I CA 1.488 62.807 61.300 0.031 0.000 1.347 264 I CB -0.447 37.561 38.000 0.014 0.000 1.044 264 I HN 0.184 nan 8.210 nan 0.000 0.408 265 N N 0.502 119.117 118.700 -0.142 0.000 2.376 265 N HA -0.067 4.673 4.740 -0.000 0.000 0.177 265 N C 1.491 176.837 175.510 -0.273 0.000 1.024 265 N CA 0.839 53.775 53.050 -0.191 0.000 0.893 265 N CB -0.171 38.193 38.487 -0.205 0.000 0.980 265 N HN 0.361 nan 8.380 nan 0.000 0.439 266 N N 0.878 119.326 118.700 -0.420 0.000 2.207 266 N HA -0.058 4.682 4.740 -0.000 0.000 0.182 266 N C 0.927 176.272 175.510 -0.275 0.000 1.020 266 N CA 0.831 53.581 53.050 -0.500 0.000 0.858 266 N CB 0.071 37.970 38.487 -0.980 0.000 0.991 266 N HN 0.078 nan 8.380 nan 0.000 0.427 267 D N -0.896 119.398 120.400 -0.178 0.000 2.178 267 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 267 D C 1.918 178.184 176.300 -0.058 0.000 0.974 267 D CA 0.897 54.844 54.000 -0.089 0.000 0.841 267 D CB -0.240 40.550 40.800 -0.017 0.000 0.953 267 D HN 0.278 nan 8.370 nan 0.000 0.478 268 S N -0.475 115.182 115.700 -0.071 0.000 2.456 268 S HA 0.052 4.522 4.470 -0.000 0.000 0.224 268 S C 1.578 176.137 174.600 -0.067 0.000 1.035 268 S CA 0.259 58.428 58.200 -0.052 0.000 0.940 268 S CB 0.266 63.440 63.200 -0.043 0.000 0.799 268 S HN 0.053 nan 8.310 nan 0.000 0.508 269 K N 0.794 121.133 120.400 -0.102 0.000 2.354 269 K HA 0.274 4.594 4.320 -0.000 0.000 0.194 269 K C 0.150 176.689 176.600 -0.101 0.000 1.045 269 K CA -0.126 56.103 56.287 -0.097 0.000 1.026 269 K CB 0.114 32.547 32.500 -0.110 0.000 0.866 269 K HN 0.436 nan 8.250 nan 0.000 0.530 270 N N 1.792 120.418 118.700 -0.123 0.000 2.467 270 N HA 0.152 4.892 4.740 -0.000 0.000 0.262 270 N C 0.025 175.493 175.510 -0.070 0.000 1.234 270 N CA -0.290 52.693 53.050 -0.110 0.000 0.952 270 N CB 0.846 39.245 38.487 -0.147 0.000 1.158 270 N HN 0.069 nan 8.380 nan 0.000 0.463 271 I N 0.000 120.537 120.570 -0.055 0.000 2.984 271 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 271 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 271 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494