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 2jl4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLYNFWRSG TSHRLRIALN LKGVPYEYLA VHLGKEEHLK DAFKALNPQQ DATA SEQUENCE LVPALDTGAQ VLIQSPAIIE WLEEQYPTPA LLPADADGRQ RVRALAAIVG DATA SEQUENCE CDIHPINNRR ILEYLRKTFG ADEAAINAWC GTWISAGFDA YEALLAVDPK DATA SEQUENCE RGRYSFGDTP TLADCYLVPQ VESARRFQVD LTPYPLIRAV DAACGELDAF DATA SEQUENCE RRAAPAAQPD SA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.109 0.000 1.140 1 M CA 0.000 55.375 55.300 0.126 0.000 0.988 1 M CB 0.000 32.700 32.600 0.166 0.000 1.302 2 K N 2.746 123.183 120.400 0.061 0.000 2.450 2 K HA 0.591 4.908 4.320 -0.006 0.000 0.257 2 K C -1.366 175.177 176.600 -0.094 0.000 0.953 2 K CA -0.846 55.418 56.287 -0.040 0.000 0.844 2 K CB 2.662 35.089 32.500 -0.122 0.000 1.103 2 K HN 0.479 nan 8.250 nan 0.000 0.429 3 L N 4.389 125.541 121.223 -0.118 0.000 2.259 3 L HA 0.296 4.632 4.340 -0.006 0.000 0.288 3 L C -1.345 175.361 176.870 -0.273 0.000 1.051 3 L CA -0.217 54.519 54.840 -0.173 0.000 0.824 3 L CB -0.034 41.854 42.059 -0.286 0.000 1.206 3 L HN 0.431 nan 8.230 nan 0.000 0.429 4 Y N 6.470 126.744 120.300 -0.043 0.000 2.452 4 Y HA 0.390 4.936 4.550 -0.006 0.000 0.348 4 Y C 0.690 176.556 175.900 -0.057 0.000 0.985 4 Y CA -0.089 58.016 58.100 0.009 0.000 1.214 4 Y CB 0.182 38.777 38.460 0.225 0.000 1.136 4 Y HN 0.787 nan 8.280 nan 0.000 0.523 5 N N 1.935 120.599 118.700 -0.059 0.000 3.364 5 N HA 0.407 5.143 4.740 -0.006 0.000 0.294 5 N C -2.159 173.388 175.510 0.062 0.000 1.562 5 N CA -0.724 52.291 53.050 -0.059 0.000 0.862 5 N CB 1.659 40.054 38.487 -0.153 0.000 1.691 5 N HN 0.331 nan 8.380 nan 0.000 0.572 6 F N 0.781 120.708 119.950 -0.038 0.000 2.591 6 F HA 0.448 4.972 4.527 -0.006 0.000 0.309 6 F C 0.957 176.864 175.800 0.178 0.000 1.098 6 F CA -1.065 56.981 58.000 0.076 0.000 0.937 6 F CB 1.081 40.053 39.000 -0.047 0.000 1.250 6 F HN 0.612 nan 8.300 nan 0.000 0.447 7 W N 4.398 125.304 121.300 -0.655 0.000 2.333 7 W HA -0.069 4.587 4.660 -0.006 0.000 0.316 7 W C 0.712 176.997 176.519 -0.389 0.000 1.215 7 W CA 1.501 58.587 57.345 -0.433 0.000 1.278 7 W CB -0.832 28.359 29.460 -0.448 0.000 1.154 7 W HN 0.520 nan 8.180 nan 0.000 0.486 8 R N 1.209 120.936 120.500 -1.288 0.000 2.310 8 R HA 0.031 4.368 4.340 -0.006 0.000 0.202 8 R C 1.075 177.236 176.300 -0.232 0.000 0.933 8 R CA 0.493 56.078 56.100 -0.859 0.000 1.054 8 R CB -0.074 29.531 30.300 -1.160 0.000 0.985 8 R HN 0.017 nan 8.270 nan 0.000 0.489 9 S N 0.127 115.833 115.700 0.010 0.000 2.498 9 S HA 0.077 4.543 4.470 -0.006 0.000 0.281 9 S C 1.484 176.140 174.600 0.093 0.000 1.265 9 S CA -0.186 58.097 58.200 0.138 0.000 1.071 9 S CB 1.297 64.619 63.200 0.204 0.000 0.894 9 S HN 0.373 nan 8.310 nan 0.000 0.491 10 G N 3.543 112.410 108.800 0.113 0.000 2.440 10 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.218 10 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.218 10 G C 1.541 176.390 174.900 -0.085 0.000 1.154 10 G CA 1.347 46.490 45.100 0.072 0.000 0.767 10 G HN 0.913 nan 8.290 nan 0.000 0.552 11 T N -1.399 113.040 114.554 -0.192 0.000 2.857 11 T HA -0.037 4.310 4.350 -0.006 0.000 0.266 11 T C 2.514 177.135 174.700 -0.131 0.000 1.048 11 T CA 1.711 63.654 62.100 -0.262 0.000 1.139 11 T CB -0.341 68.356 68.868 -0.285 0.000 0.874 11 T HN 0.157 nan 8.240 nan 0.000 0.455 12 S N 0.758 116.437 115.700 -0.034 0.000 2.356 12 S HA -0.146 4.321 4.470 -0.006 0.000 0.223 12 S C 1.817 176.442 174.600 0.042 0.000 1.032 12 S CA 1.332 59.532 58.200 -0.001 0.000 1.005 12 S CB -0.742 62.489 63.200 0.052 0.000 0.867 12 S HN 0.797 nan 8.310 nan 0.000 0.449 13 H N 1.278 120.321 119.070 -0.046 0.000 2.353 13 H HA -0.029 4.523 4.556 -0.006 0.000 0.300 13 H C 2.607 177.890 175.328 -0.075 0.000 1.090 13 H CA 1.259 57.290 56.048 -0.028 0.000 1.327 13 H CB 0.010 29.767 29.762 -0.009 0.000 1.383 13 H HN 0.204 nan 8.280 nan 0.000 0.508 14 R N 0.227 120.640 120.500 -0.144 0.000 2.094 14 R HA -0.165 4.172 4.340 -0.006 0.000 0.239 14 R C 2.397 178.567 176.300 -0.218 0.000 1.137 14 R CA 1.739 57.673 56.100 -0.277 0.000 0.943 14 R CB -0.290 29.764 30.300 -0.409 0.000 0.850 14 R HN 0.339 nan 8.270 nan 0.000 0.433 15 L N 1.298 122.416 121.223 -0.175 0.000 2.093 15 L HA -0.091 4.246 4.340 -0.006 0.000 0.208 15 L C 2.226 179.001 176.870 -0.158 0.000 1.085 15 L CA 1.593 56.338 54.840 -0.159 0.000 0.755 15 L CB -0.416 41.551 42.059 -0.153 0.000 0.904 15 L HN 0.115 nan 8.230 nan 0.000 0.435 16 R N -0.522 119.916 120.500 -0.103 0.000 2.091 16 R HA -0.150 4.186 4.340 -0.006 0.000 0.238 16 R C 2.239 178.513 176.300 -0.044 0.000 1.136 16 R CA 1.976 58.056 56.100 -0.032 0.000 0.959 16 R CB -0.550 29.824 30.300 0.125 0.000 0.856 16 R HN 0.405 nan 8.270 nan 0.000 0.437 17 I N 0.525 121.025 120.570 -0.116 0.000 2.179 17 I HA -0.266 3.900 4.170 -0.006 0.000 0.242 17 I C 2.676 178.624 176.117 -0.282 0.000 1.088 17 I CA 1.328 62.443 61.300 -0.309 0.000 1.357 17 I CB -0.500 37.182 38.000 -0.529 0.000 1.051 17 I HN 0.179 nan 8.210 nan 0.000 0.409 18 A N 1.048 123.750 122.820 -0.196 0.000 1.877 18 A HA -0.162 4.155 4.320 -0.006 0.000 0.216 18 A C 2.316 179.837 177.584 -0.104 0.000 1.186 18 A CA 1.494 53.453 52.037 -0.130 0.000 0.620 18 A CB -0.913 18.039 19.000 -0.079 0.000 0.822 18 A HN 0.370 nan 8.150 nan 0.000 0.443 19 L N -0.304 120.856 121.223 -0.105 0.000 2.046 19 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 19 L C 2.261 179.130 176.870 -0.002 0.000 1.077 19 L CA 1.329 56.123 54.840 -0.078 0.000 0.747 19 L CB -0.564 41.394 42.059 -0.169 0.000 0.896 19 L HN 0.347 nan 8.230 nan 0.000 0.432 20 N N -0.188 118.519 118.700 0.012 0.000 2.188 20 N HA -0.107 4.629 4.740 -0.006 0.000 0.184 20 N C 1.897 177.379 175.510 -0.047 0.000 1.018 20 N CA 1.063 54.119 53.050 0.010 0.000 0.858 20 N CB -0.253 38.233 38.487 -0.001 0.000 0.989 20 N HN 0.258 nan 8.380 nan 0.000 0.426 21 L N 0.642 121.807 121.223 -0.098 0.000 2.056 21 L HA -0.070 4.267 4.340 -0.006 0.000 0.207 21 L C 1.825 178.666 176.870 -0.049 0.000 1.078 21 L CA 0.960 55.750 54.840 -0.082 0.000 0.749 21 L CB -0.159 41.831 42.059 -0.115 0.000 0.901 21 L HN 0.016 nan 8.230 nan 0.000 0.433 22 K N 0.258 120.620 120.400 -0.063 0.000 2.439 22 K HA 0.060 4.377 4.320 -0.006 0.000 0.197 22 K C 1.286 177.834 176.600 -0.086 0.000 1.041 22 K CA 0.842 57.086 56.287 -0.073 0.000 0.970 22 K CB -0.430 31.988 32.500 -0.138 0.000 0.773 22 K HN 0.375 nan 8.250 nan 0.000 0.479 23 G N 1.590 110.353 108.800 -0.061 0.000 2.249 23 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.273 23 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.273 23 G C 0.044 174.903 174.900 -0.069 0.000 1.036 23 G CA 0.304 45.377 45.100 -0.044 0.000 0.824 23 G HN 0.129 nan 8.290 nan 0.000 0.504 24 V N 2.485 122.334 119.914 -0.108 0.000 2.432 24 V HA 0.420 4.537 4.120 -0.006 0.000 0.271 24 V C -0.898 175.226 176.094 0.049 0.000 1.046 24 V CA -1.168 61.046 62.300 -0.144 0.000 0.945 24 V CB 1.365 32.961 31.823 -0.379 0.000 0.992 24 V HN 0.330 nan 8.190 nan 0.000 0.471 25 P HA 0.431 nan 4.420 nan 0.000 0.278 25 P C -1.490 175.879 177.300 0.115 0.000 1.238 25 P CA -0.152 62.945 63.100 -0.005 0.000 0.794 25 P CB 0.803 32.484 31.700 -0.031 0.000 0.955 26 Y N -2.653 117.644 120.300 -0.007 0.000 2.592 26 Y HA 0.468 5.014 4.550 -0.006 0.000 0.334 26 Y C -0.770 175.135 175.900 0.009 0.000 1.136 26 Y CA -1.397 56.703 58.100 -0.001 0.000 1.042 26 Y CB 1.022 39.478 38.460 -0.007 0.000 1.325 26 Y HN 0.343 nan 8.280 nan 0.000 0.457 27 E N 2.187 122.462 120.200 0.126 0.000 2.229 27 E HA 0.143 4.489 4.350 -0.006 0.000 0.283 27 E C -1.689 175.003 176.600 0.153 0.000 1.030 27 E CA -0.759 55.681 56.400 0.067 0.000 0.836 27 E CB 0.698 30.410 29.700 0.021 0.000 1.068 27 E HN 0.783 nan 8.360 nan 0.000 0.401 28 Y N 5.785 126.102 120.300 0.028 0.000 2.486 28 Y HA 0.222 4.769 4.550 -0.006 0.000 0.348 28 Y C -0.799 175.088 175.900 -0.022 0.000 1.000 28 Y CA -0.378 57.760 58.100 0.064 0.000 1.253 28 Y CB 0.339 38.829 38.460 0.049 0.000 1.140 28 Y HN 0.454 nan 8.280 nan 0.000 0.526 29 L N 7.265 128.374 121.223 -0.190 0.000 2.301 29 L HA 0.521 4.858 4.340 -0.006 0.000 0.278 29 L C 0.123 176.940 176.870 -0.088 0.000 1.022 29 L CA -0.858 53.887 54.840 -0.158 0.000 0.854 29 L CB 0.939 42.700 42.059 -0.496 0.000 1.226 29 L HN 0.730 nan 8.230 nan 0.000 0.429 30 A N 3.913 126.818 122.820 0.142 0.000 2.477 30 A HA 0.500 4.817 4.320 -0.006 0.000 0.246 30 A C -0.105 177.603 177.584 0.207 0.000 1.078 30 A CA -0.094 52.081 52.037 0.230 0.000 0.770 30 A CB 0.426 19.631 19.000 0.342 0.000 1.011 30 A HN 0.442 nan 8.150 nan 0.000 0.494 31 V N 4.059 124.090 119.914 0.195 0.000 2.380 31 V HA 0.166 4.283 4.120 -0.006 0.000 0.286 31 V C -0.249 175.917 176.094 0.120 0.000 1.015 31 V CA -0.342 62.009 62.300 0.084 0.000 0.834 31 V CB 1.028 32.746 31.823 -0.174 0.000 1.009 31 V HN 1.000 nan 8.190 nan 0.000 0.428 32 H N 4.563 123.681 119.070 0.080 0.000 2.934 32 H HA 0.357 4.910 4.556 -0.006 0.000 0.273 32 H C 0.948 176.126 175.328 -0.250 0.000 1.121 32 H CA -0.374 55.717 56.048 0.072 0.000 1.451 32 H CB 0.877 30.753 29.762 0.190 0.000 1.469 32 H HN 0.655 nan 8.280 nan 0.000 0.476 33 L N 3.386 124.168 121.223 -0.736 0.000 2.141 33 L HA -0.044 4.293 4.340 -0.006 0.000 0.209 33 L C 2.542 179.327 176.870 -0.141 0.000 1.094 33 L CA 1.072 55.517 54.840 -0.659 0.000 0.763 33 L CB -0.333 41.029 42.059 -1.162 0.000 0.908 33 L HN 0.783 nan 8.230 nan 0.000 0.437 34 G N 0.133 108.980 108.800 0.078 0.000 2.422 34 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.218 34 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.218 34 G C 1.636 176.598 174.900 0.103 0.000 1.140 34 G CA 0.250 45.464 45.100 0.189 0.000 0.775 34 G HN 0.298 nan 8.290 nan 0.000 0.545 35 K N 0.242 120.673 120.400 0.050 0.000 2.487 35 K HA 0.108 4.425 4.320 -0.006 0.000 0.192 35 K C 0.477 177.087 176.600 0.016 0.000 1.027 35 K CA 0.228 56.475 56.287 -0.066 0.000 1.054 35 K CB 0.156 32.528 32.500 -0.213 0.000 0.824 35 K HN 0.339 nan 8.250 nan 0.000 0.510 36 E N -0.028 120.230 120.200 0.095 0.000 2.586 36 E HA -0.267 4.080 4.350 -0.006 0.000 0.259 36 E C 0.045 176.649 176.600 0.006 0.000 1.107 36 E CA 0.467 56.913 56.400 0.076 0.000 0.754 36 E CB -1.232 28.443 29.700 -0.042 0.000 1.335 36 E HN 0.450 nan 8.360 nan 0.000 0.411 37 E N -0.194 120.063 120.200 0.096 0.000 2.204 37 E HA -0.213 4.134 4.350 -0.006 0.000 0.195 37 E C 1.873 178.479 176.600 0.009 0.000 0.990 37 E CA 1.325 57.754 56.400 0.048 0.000 0.821 37 E CB -0.216 29.526 29.700 0.069 0.000 0.750 37 E HN 0.595 nan 8.360 nan 0.000 0.477 38 H N 0.217 119.166 119.070 -0.201 0.000 2.524 38 H HA -0.010 4.542 4.556 -0.006 0.000 0.282 38 H C 1.674 177.028 175.328 0.043 0.000 1.016 38 H CA 0.647 56.539 56.048 -0.261 0.000 1.270 38 H CB -0.318 29.220 29.762 -0.372 0.000 1.394 38 H HN 0.193 nan 8.280 nan 0.000 0.568 39 L N 0.276 121.224 121.223 -0.458 0.000 2.592 39 L HA 0.158 4.495 4.340 -0.006 0.000 0.227 39 L C 0.502 177.310 176.870 -0.103 0.000 1.127 39 L CA 0.081 54.732 54.840 -0.316 0.000 0.884 39 L CB 0.057 41.875 42.059 -0.403 0.000 1.065 39 L HN 0.016 nan 8.230 nan 0.000 0.457 40 K N 0.130 120.512 120.400 -0.029 0.000 2.098 40 K HA 0.091 4.408 4.320 -0.006 0.000 0.261 40 K C 0.351 176.978 176.600 0.045 0.000 0.987 40 K CA -0.690 55.605 56.287 0.013 0.000 0.916 40 K CB 1.326 33.844 32.500 0.031 0.000 1.039 40 K HN -0.189 nan 8.250 nan 0.000 0.455 41 D N 1.544 121.956 120.400 0.020 0.000 2.190 41 D HA -0.190 4.447 4.640 -0.006 0.000 0.200 41 D C 1.617 177.925 176.300 0.013 0.000 0.992 41 D CA 1.341 55.346 54.000 0.008 0.000 0.854 41 D CB -0.061 40.738 40.800 -0.002 0.000 0.936 41 D HN 0.656 nan 8.370 nan 0.000 0.462 42 A N 0.019 122.864 122.820 0.042 0.000 1.902 42 A HA -0.183 4.133 4.320 -0.006 0.000 0.217 42 A C 2.062 179.680 177.584 0.057 0.000 1.181 42 A CA 1.010 53.076 52.037 0.049 0.000 0.623 42 A CB -0.840 18.207 19.000 0.077 0.000 0.818 42 A HN 0.282 nan 8.150 nan 0.000 0.443 43 F N 0.176 120.100 119.950 -0.043 0.000 2.367 43 F HA 0.081 4.605 4.527 -0.006 0.000 0.298 43 F C 2.004 177.751 175.800 -0.089 0.000 1.094 43 F CA 1.448 59.404 58.000 -0.073 0.000 1.409 43 F CB -0.094 38.892 39.000 -0.024 0.000 1.064 43 F HN 0.156 nan 8.300 nan 0.000 0.528 44 K N 0.285 120.628 120.400 -0.095 0.000 2.152 44 K HA -0.157 4.159 4.320 -0.006 0.000 0.206 44 K C 2.174 178.643 176.600 -0.219 0.000 1.048 44 K CA 1.025 57.219 56.287 -0.155 0.000 0.933 44 K CB -0.288 32.180 32.500 -0.054 0.000 0.721 44 K HN 0.311 nan 8.250 nan 0.000 0.447 45 A N 0.800 123.504 122.820 -0.193 0.000 1.972 45 A HA -0.127 4.190 4.320 -0.006 0.000 0.219 45 A C 1.959 179.379 177.584 -0.272 0.000 1.169 45 A CA 1.227 53.154 52.037 -0.183 0.000 0.635 45 A CB -0.333 18.593 19.000 -0.123 0.000 0.810 45 A HN 0.281 nan 8.150 nan 0.000 0.446 46 L N -1.479 119.470 121.223 -0.457 0.000 2.168 46 L HA 0.084 4.420 4.340 -0.006 0.000 0.203 46 L C 0.671 177.193 176.870 -0.580 0.000 1.078 46 L CA 0.638 55.131 54.840 -0.579 0.000 0.780 46 L CB -0.048 41.470 42.059 -0.902 0.000 0.939 46 L HN 0.399 nan 8.230 nan 0.000 0.451 47 N N -0.487 117.765 118.700 -0.747 0.000 2.549 47 N HA 0.182 4.918 4.740 -0.006 0.000 0.281 47 N C -2.166 173.161 175.510 -0.304 0.000 1.084 47 N CA -2.052 50.705 53.050 -0.488 0.000 0.862 47 N CB 1.712 39.905 38.487 -0.490 0.000 1.333 47 N HN -0.251 nan 8.380 nan 0.000 0.523 48 P HA -0.177 nan 4.420 nan 0.000 0.219 48 P C 0.898 178.170 177.300 -0.047 0.000 1.146 48 P CA 1.118 64.156 63.100 -0.103 0.000 0.808 48 P CB 0.593 32.244 31.700 -0.083 0.000 0.779 49 Q N -0.500 119.282 119.800 -0.029 0.000 2.311 49 Q HA -0.074 4.262 4.340 -0.006 0.000 0.203 49 Q C 0.352 176.406 176.000 0.090 0.000 0.954 49 Q CA 0.386 56.205 55.803 0.025 0.000 0.885 49 Q CB -0.207 28.548 28.738 0.030 0.000 0.963 49 Q HN 0.179 nan 8.270 nan 0.000 0.471 50 Q N -0.241 119.641 119.800 0.138 0.000 2.478 50 Q HA -0.189 4.148 4.340 -0.006 0.000 0.286 50 Q C -1.307 174.930 176.000 0.394 0.000 1.299 50 Q CA 0.332 56.333 55.803 0.330 0.000 0.826 50 Q CB -1.507 27.348 28.738 0.194 0.000 1.199 50 Q HN 0.327 nan 8.270 nan 0.000 0.451 51 L N -0.707 120.741 121.223 0.374 0.000 2.333 51 L HA 0.794 5.130 4.340 -0.006 0.000 0.263 51 L C 0.339 177.361 176.870 0.252 0.000 1.014 51 L CA -1.314 53.673 54.840 0.245 0.000 0.820 51 L CB 1.765 43.919 42.059 0.157 0.000 1.352 51 L HN 0.003 nan 8.230 nan 0.000 0.421 52 V N -1.256 118.703 119.914 0.074 0.000 2.834 52 V HA 0.723 4.840 4.120 -0.006 0.000 0.313 52 V C -2.523 173.605 176.094 0.055 0.000 1.060 52 V CA -1.723 60.624 62.300 0.079 0.000 0.989 52 V CB 1.112 32.921 31.823 -0.024 0.000 1.041 52 V HN 0.600 nan 8.190 nan 0.000 0.459 53 P HA 0.693 nan 4.420 nan 0.000 0.280 53 P C -1.032 176.335 177.300 0.112 0.000 1.272 53 P CA -0.629 62.513 63.100 0.070 0.000 0.819 53 P CB 1.795 33.490 31.700 -0.009 0.000 1.122 54 A N 1.210 124.136 122.820 0.176 0.000 2.374 54 A HA 0.602 4.918 4.320 -0.006 0.000 0.305 54 A C -1.520 176.155 177.584 0.152 0.000 1.053 54 A CA -0.619 51.491 52.037 0.123 0.000 0.726 54 A CB 0.884 19.931 19.000 0.079 0.000 1.229 54 A HN 0.486 nan 8.150 nan 0.000 0.431 55 L N 2.235 123.480 121.223 0.035 0.000 2.294 55 L HA 0.479 4.816 4.340 -0.006 0.000 0.283 55 L C -0.718 176.159 176.870 0.013 0.000 1.015 55 L CA -0.211 54.639 54.840 0.016 0.000 0.831 55 L CB 1.282 43.300 42.059 -0.069 0.000 1.217 55 L HN 0.670 nan 8.230 nan 0.000 0.420 56 D N 2.366 122.835 120.400 0.114 0.000 2.336 56 D HA 0.089 4.725 4.640 -0.006 0.000 0.249 56 D C 1.148 177.483 176.300 0.059 0.000 1.213 56 D CA 0.283 54.338 54.000 0.092 0.000 0.870 56 D CB 1.365 42.285 40.800 0.201 0.000 1.076 56 D HN 0.713 nan 8.370 nan 0.000 0.483 57 T N 0.806 115.373 114.554 0.021 0.000 3.085 57 T HA 0.257 4.604 4.350 -0.006 0.000 0.263 57 T C 1.407 176.174 174.700 0.111 0.000 1.127 57 T CA 0.625 62.776 62.100 0.084 0.000 1.103 57 T CB 0.252 69.162 68.868 0.071 0.000 0.921 57 T HN 0.553 nan 8.240 nan 0.000 0.510 58 G N 0.841 109.688 108.800 0.078 0.000 2.659 58 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.202 58 G HA3 -0.156 3.800 3.960 -0.006 0.000 0.202 58 G C 1.265 176.198 174.900 0.056 0.000 1.186 58 G CA 0.192 45.337 45.100 0.075 0.000 0.783 58 G HN 0.953 nan 8.290 nan 0.000 0.521 59 A N 0.378 123.231 122.820 0.055 0.000 1.984 59 A HA 0.571 4.888 4.320 -0.006 0.000 0.214 59 A C 1.126 178.716 177.584 0.009 0.000 1.173 59 A CA 2.161 54.220 52.037 0.037 0.000 0.673 59 A CB -0.149 18.882 19.000 0.051 0.000 0.830 59 A HN 1.362 nan 8.150 nan 0.000 0.453 60 Q N -1.420 118.374 119.800 -0.011 0.000 2.482 60 Q HA 0.596 4.932 4.340 -0.006 0.000 0.286 60 Q C -1.889 174.066 176.000 -0.075 0.000 1.007 60 Q CA -0.838 54.934 55.803 -0.051 0.000 0.801 60 Q CB 1.662 30.354 28.738 -0.076 0.000 1.455 60 Q HN -0.042 nan 8.270 nan 0.000 0.398 61 V N 2.523 122.383 119.914 -0.091 0.000 2.364 61 V HA 0.362 4.478 4.120 -0.006 0.000 0.272 61 V C -0.040 175.963 176.094 -0.151 0.000 1.036 61 V CA -0.527 61.710 62.300 -0.105 0.000 0.880 61 V CB 0.729 32.477 31.823 -0.125 0.000 0.991 61 V HN 0.571 nan 8.190 nan 0.000 0.460 62 L N 6.553 127.667 121.223 -0.181 0.000 2.322 62 L HA 0.700 5.036 4.340 -0.006 0.000 0.279 62 L C -0.083 176.699 176.870 -0.147 0.000 1.036 62 L CA -0.494 54.211 54.840 -0.224 0.000 0.807 62 L CB 1.586 43.416 42.059 -0.381 0.000 1.226 62 L HN 0.655 nan 8.230 nan 0.000 0.433 63 I N -0.733 119.764 120.570 -0.123 0.000 3.067 63 I HA 0.537 4.703 4.170 -0.006 0.000 0.312 63 I C -1.207 174.878 176.117 -0.052 0.000 1.073 63 I CA -0.805 60.453 61.300 -0.071 0.000 1.016 63 I CB 2.028 39.991 38.000 -0.061 0.000 1.227 63 I HN 0.553 nan 8.210 nan 0.000 0.456 64 Q N 2.026 121.813 119.800 -0.021 0.000 2.344 64 Q HA -0.131 4.206 4.340 -0.006 0.000 0.320 64 Q C 0.936 176.928 176.000 -0.013 0.000 1.238 64 Q CA 0.804 56.604 55.803 -0.006 0.000 0.798 64 Q CB -0.921 27.820 28.738 0.003 0.000 0.929 64 Q HN 1.177 nan 8.270 nan 0.000 0.314 65 S N 1.932 117.611 115.700 -0.034 0.000 2.374 65 S HA -0.121 4.345 4.470 -0.006 0.000 0.227 65 S C -0.781 173.807 174.600 -0.020 0.000 1.037 65 S CA 1.565 59.724 58.200 -0.069 0.000 1.024 65 S CB -0.548 62.556 63.200 -0.160 0.000 0.861 65 S HN 0.425 nan 8.310 nan 0.000 0.456 66 P HA 0.047 nan 4.420 nan 0.000 0.215 66 P C 1.786 179.161 177.300 0.124 0.000 1.153 66 P CA 1.830 65.026 63.100 0.160 0.000 0.853 66 P CB -0.344 31.469 31.700 0.189 0.000 0.788 67 A N -0.926 121.943 122.820 0.082 0.000 1.929 67 A HA -0.127 4.190 4.320 -0.006 0.000 0.216 67 A C 2.188 179.839 177.584 0.112 0.000 1.176 67 A CA 1.209 53.295 52.037 0.080 0.000 0.628 67 A CB -1.558 17.462 19.000 0.035 0.000 0.816 67 A HN 0.102 nan 8.150 nan 0.000 0.444 68 I N -0.371 120.241 120.570 0.070 0.000 2.226 68 I HA -0.242 3.924 4.170 -0.006 0.000 0.245 68 I C 2.182 178.444 176.117 0.242 0.000 1.100 68 I CA 1.276 62.641 61.300 0.108 0.000 1.374 68 I CB -0.260 37.747 38.000 0.012 0.000 1.057 68 I HN 0.286 nan 8.210 nan 0.000 0.413 69 I N 0.096 120.757 120.570 0.152 0.000 2.353 69 I HA -0.182 3.984 4.170 -0.006 0.000 0.248 69 I C 2.476 178.692 176.117 0.164 0.000 1.119 69 I CA 0.947 62.332 61.300 0.142 0.000 1.417 69 I CB -0.336 37.721 38.000 0.094 0.000 1.078 69 I HN 0.191 nan 8.210 nan 0.000 0.421 70 E N 0.088 120.391 120.200 0.170 0.000 2.072 70 E HA -0.268 4.079 4.350 -0.006 0.000 0.191 70 E C 1.830 178.532 176.600 0.171 0.000 0.985 70 E CA 1.320 57.805 56.400 0.141 0.000 0.801 70 E CB -0.315 29.458 29.700 0.122 0.000 0.750 70 E HN 0.591 nan 8.360 nan 0.000 0.452 71 W N 1.770 123.091 121.300 0.036 0.000 2.338 71 W HA -0.172 4.484 4.660 -0.006 0.000 0.304 71 W C 1.982 178.544 176.519 0.072 0.000 1.212 71 W CA 1.374 58.743 57.345 0.039 0.000 1.264 71 W CB -0.364 29.119 29.460 0.038 0.000 1.142 71 W HN -0.032 nan 8.180 nan 0.000 0.512 72 L N 0.248 121.594 121.223 0.204 0.000 2.056 72 L HA -0.200 4.137 4.340 -0.006 0.000 0.207 72 L C 2.513 179.406 176.870 0.038 0.000 1.078 72 L CA 1.885 56.791 54.840 0.111 0.000 0.749 72 L CB -1.048 41.129 42.059 0.197 0.000 0.901 72 L HN -0.025 nan 8.230 nan 0.000 0.433 73 E N 0.481 120.701 120.200 0.034 0.000 2.097 73 E HA -0.292 4.054 4.350 -0.006 0.000 0.196 73 E C 2.070 178.638 176.600 -0.055 0.000 1.000 73 E CA 1.677 58.082 56.400 0.008 0.000 0.804 73 E CB -0.080 29.633 29.700 0.021 0.000 0.740 73 E HN 0.328 nan 8.360 nan 0.000 0.454 74 E N -0.408 119.723 120.200 -0.115 0.000 2.076 74 E HA -0.139 4.207 4.350 -0.006 0.000 0.190 74 E C 1.914 178.329 176.600 -0.309 0.000 0.979 74 E CA 0.834 57.130 56.400 -0.173 0.000 0.807 74 E CB -0.002 29.608 29.700 -0.150 0.000 0.761 74 E HN 0.331 nan 8.360 nan 0.000 0.454 75 Q N -0.588 118.890 119.800 -0.536 0.000 2.167 75 Q HA -0.107 4.230 4.340 -0.006 0.000 0.202 75 Q C 0.110 175.571 176.000 -0.898 0.000 0.970 75 Q CA 0.910 56.202 55.803 -0.852 0.000 0.855 75 Q CB 0.084 27.970 28.738 -1.421 0.000 0.911 75 Q HN 0.321 nan 8.270 nan 0.000 0.438 76 Y N -0.719 119.434 120.300 -0.244 0.000 2.705 76 Y HA 0.256 4.803 4.550 -0.006 0.000 0.355 76 Y C -1.759 174.082 175.900 -0.099 0.000 1.039 76 Y CA -2.203 55.809 58.100 -0.145 0.000 1.233 76 Y CB 1.408 39.795 38.460 -0.122 0.000 1.103 76 Y HN 0.005 nan 8.280 nan 0.000 0.624 77 P HA -0.086 nan 4.420 nan 0.000 0.218 77 P C 0.165 177.477 177.300 0.021 0.000 1.148 77 P CA 1.443 64.539 63.100 -0.007 0.000 0.822 77 P CB 0.366 32.049 31.700 -0.028 0.000 0.784 78 T N 1.710 116.286 114.554 0.037 0.000 2.771 78 T HA 0.400 4.747 4.350 -0.006 0.000 0.281 78 T C -2.503 172.217 174.700 0.035 0.000 0.982 78 T CA -1.519 60.600 62.100 0.032 0.000 0.978 78 T CB 1.261 70.146 68.868 0.027 0.000 0.930 78 T HN -0.040 nan 8.240 nan 0.000 0.447 79 P HA 0.416 nan 4.420 nan 0.000 0.278 79 P C -0.795 176.519 177.300 0.023 0.000 1.238 79 P CA -0.630 62.484 63.100 0.022 0.000 0.794 79 P CB 0.576 32.287 31.700 0.019 0.000 0.955 80 A N 3.167 126.002 122.820 0.025 0.000 2.524 80 A HA 0.150 4.467 4.320 -0.006 0.000 0.250 80 A C 1.160 178.761 177.584 0.028 0.000 1.078 80 A CA -0.091 51.960 52.037 0.024 0.000 0.761 80 A CB -0.625 18.390 19.000 0.025 0.000 1.012 80 A HN 0.621 nan 8.150 nan 0.000 0.500 81 L N 2.316 123.553 121.223 0.024 0.000 2.616 81 L HA 0.254 4.590 4.340 -0.006 0.000 0.229 81 L C -0.213 176.669 176.870 0.019 0.000 1.110 81 L CA 0.290 55.147 54.840 0.029 0.000 0.884 81 L CB -0.293 41.784 42.059 0.031 0.000 1.115 81 L HN 0.546 nan 8.230 nan 0.000 0.481 82 L N 1.033 122.258 121.223 0.004 0.000 2.365 82 L HA 0.485 4.822 4.340 -0.006 0.000 0.273 82 L C -2.156 174.702 176.870 -0.019 0.000 1.000 82 L CA -1.892 52.928 54.840 -0.033 0.000 0.819 82 L CB 2.219 44.255 42.059 -0.039 0.000 1.284 82 L HN -0.209 nan 8.230 nan 0.000 0.418 83 P HA 0.061 nan 4.420 nan 0.000 0.271 83 P C -0.040 177.263 177.300 0.004 0.000 1.244 83 P CA -0.306 62.806 63.100 0.020 0.000 0.793 83 P CB 1.040 32.763 31.700 0.039 0.000 0.984 84 A N 0.225 123.064 122.820 0.032 0.000 2.081 84 A HA 0.029 4.345 4.320 -0.006 0.000 0.214 84 A C 0.802 178.395 177.584 0.014 0.000 1.158 84 A CA 0.512 52.560 52.037 0.018 0.000 0.724 84 A CB -0.567 18.448 19.000 0.025 0.000 0.826 84 A HN 0.698 nan 8.150 nan 0.000 0.463 85 D N -0.852 119.563 120.400 0.026 0.000 2.175 85 D HA 0.490 5.127 4.640 -0.006 0.000 0.248 85 D C 1.020 177.322 176.300 0.003 0.000 1.047 85 D CA 0.173 54.187 54.000 0.023 0.000 0.883 85 D CB 1.707 42.536 40.800 0.048 0.000 1.180 85 D HN 0.002 nan 8.370 nan 0.000 0.438 86 A N 3.119 125.938 122.820 -0.002 0.000 1.896 86 A HA -0.348 3.969 4.320 -0.006 0.000 0.220 86 A C 1.800 179.372 177.584 -0.021 0.000 1.206 86 A CA 2.519 54.548 52.037 -0.014 0.000 0.647 86 A CB -0.983 18.013 19.000 -0.007 0.000 0.828 86 A HN 0.816 nan 8.150 nan 0.000 0.455 87 D N -1.214 119.187 120.400 0.002 0.000 2.104 87 D HA -0.044 4.592 4.640 -0.006 0.000 0.194 87 D C 1.978 178.276 176.300 -0.004 0.000 0.994 87 D CA 2.000 56.006 54.000 0.011 0.000 0.830 87 D CB -0.556 40.269 40.800 0.042 0.000 0.959 87 D HN 0.325 nan 8.370 nan 0.000 0.452 88 G N -0.191 108.616 108.800 0.012 0.000 2.421 88 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.216 88 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.216 88 G C 1.792 176.447 174.900 -0.408 0.000 1.171 88 G CA 0.625 45.642 45.100 -0.138 0.000 0.775 88 G HN 0.225 nan 8.290 nan 0.000 0.543 89 R N -0.410 119.958 120.500 -0.221 0.000 2.094 89 R HA -0.119 4.218 4.340 -0.006 0.000 0.239 89 R C 2.666 178.854 176.300 -0.187 0.000 1.137 89 R CA 1.497 57.480 56.100 -0.195 0.000 0.943 89 R CB -0.414 29.824 30.300 -0.102 0.000 0.850 89 R HN 0.294 nan 8.270 nan 0.000 0.433 90 Q N 1.000 120.719 119.800 -0.134 0.000 2.124 90 Q HA -0.160 4.177 4.340 -0.006 0.000 0.202 90 Q C 1.951 177.874 176.000 -0.129 0.000 0.977 90 Q CA 1.664 57.404 55.803 -0.105 0.000 0.850 90 Q CB 0.068 28.768 28.738 -0.063 0.000 0.901 90 Q HN 0.337 nan 8.270 nan 0.000 0.429 91 R N -0.891 119.511 120.500 -0.164 0.000 2.075 91 R HA -0.028 4.308 4.340 -0.006 0.000 0.226 91 R C 2.490 178.661 176.300 -0.215 0.000 1.114 91 R CA 1.158 57.169 56.100 -0.149 0.000 0.972 91 R CB -0.234 30.030 30.300 -0.060 0.000 0.869 91 R HN 0.050 nan 8.270 nan 0.000 0.437 92 V N 1.297 120.991 119.914 -0.367 0.000 2.287 92 V HA -0.276 3.841 4.120 -0.006 0.000 0.248 92 V C 2.304 178.273 176.094 -0.209 0.000 1.053 92 V CA 1.800 63.914 62.300 -0.309 0.000 1.027 92 V CB -0.499 31.081 31.823 -0.404 0.000 0.646 92 V HN 0.296 nan 8.190 nan 0.000 0.447 93 R N -0.167 120.217 120.500 -0.194 0.000 2.120 93 R HA -0.114 4.222 4.340 -0.006 0.000 0.234 93 R C 2.388 178.589 176.300 -0.164 0.000 1.123 93 R CA 1.409 57.408 56.100 -0.169 0.000 0.975 93 R CB -0.509 29.718 30.300 -0.122 0.000 0.866 93 R HN 0.563 nan 8.270 nan 0.000 0.446 94 A N 1.077 123.814 122.820 -0.138 0.000 1.897 94 A HA -0.087 4.230 4.320 -0.006 0.000 0.215 94 A C 2.158 179.676 177.584 -0.110 0.000 1.181 94 A CA 0.908 52.881 52.037 -0.108 0.000 0.620 94 A CB -0.402 18.545 19.000 -0.088 0.000 0.821 94 A HN 0.153 nan 8.150 nan 0.000 0.443 95 L N -0.640 120.495 121.223 -0.147 0.000 2.046 95 L HA -0.205 4.131 4.340 -0.006 0.000 0.208 95 L C 3.111 179.993 176.870 0.021 0.000 1.077 95 L CA 1.097 55.847 54.840 -0.150 0.000 0.747 95 L CB -0.538 41.350 42.059 -0.284 0.000 0.896 95 L HN 0.436 nan 8.230 nan 0.000 0.432 96 A N 0.003 122.718 122.820 -0.175 0.000 1.908 96 A HA -0.196 4.120 4.320 -0.006 0.000 0.218 96 A C 2.469 179.773 177.584 -0.465 0.000 1.181 96 A CA 1.858 53.558 52.037 -0.562 0.000 0.627 96 A CB -0.748 17.652 19.000 -1.001 0.000 0.818 96 A HN 0.411 nan 8.150 nan 0.000 0.445 97 A N -0.554 122.114 122.820 -0.253 0.000 2.066 97 A HA 0.061 4.378 4.320 -0.006 0.000 0.218 97 A C 2.019 179.607 177.584 0.006 0.000 1.157 97 A CA 1.149 53.123 52.037 -0.105 0.000 0.670 97 A CB -0.567 18.387 19.000 -0.077 0.000 0.804 97 A HN 0.498 nan 8.150 nan 0.000 0.453 98 I N -0.605 119.993 120.570 0.046 0.000 2.226 98 I HA -0.231 3.936 4.170 -0.006 0.000 0.245 98 I C 2.306 178.520 176.117 0.162 0.000 1.100 98 I CA 1.228 62.602 61.300 0.123 0.000 1.374 98 I CB -0.212 37.911 38.000 0.205 0.000 1.057 98 I HN 0.172 nan 8.210 nan 0.000 0.413 99 V N 0.547 120.584 119.914 0.204 0.000 2.283 99 V HA -0.130 3.986 4.120 -0.006 0.000 0.243 99 V C 2.520 178.774 176.094 0.268 0.000 1.039 99 V CA 2.092 64.539 62.300 0.245 0.000 1.016 99 V CB -1.291 30.717 31.823 0.309 0.000 0.650 99 V HN 0.540 nan 8.190 nan 0.000 0.449 100 G N -1.634 107.351 108.800 0.310 0.000 2.422 100 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.218 100 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.218 100 G C 1.554 176.587 174.900 0.221 0.000 1.140 100 G CA 1.409 46.724 45.100 0.359 0.000 0.775 100 G HN 0.544 nan 8.290 nan 0.000 0.545 101 C N -0.278 119.104 119.300 0.136 0.000 2.487 101 C HA 0.217 4.674 4.460 -0.006 0.000 0.311 101 C C 1.953 176.965 174.990 0.036 0.000 1.367 101 C CA 0.324 59.388 59.018 0.076 0.000 1.865 101 C CB 0.169 27.932 27.740 0.038 0.000 2.277 101 C HN 0.360 nan 8.230 nan 0.000 0.521 102 D N 0.305 120.730 120.400 0.040 0.000 2.389 102 D HA 0.247 4.884 4.640 -0.006 0.000 0.206 102 D C 1.501 177.795 176.300 -0.010 0.000 1.055 102 D CA 0.621 54.617 54.000 -0.006 0.000 0.856 102 D CB 0.370 41.179 40.800 0.015 0.000 0.957 102 D HN 0.465 nan 8.370 nan 0.000 0.509 103 I N -0.610 119.986 120.570 0.044 0.000 3.818 103 I HA -0.058 4.108 4.170 -0.006 0.000 0.242 103 I C 2.304 178.449 176.117 0.048 0.000 1.111 103 I CA -0.287 61.036 61.300 0.038 0.000 1.576 103 I CB -0.230 37.795 38.000 0.042 0.000 1.572 103 I HN -0.038 nan 8.210 nan 0.000 0.450 104 H N 3.552 122.651 119.070 0.050 0.000 2.289 104 H HA -0.145 4.407 4.556 -0.006 0.000 0.294 104 H C -0.877 174.482 175.328 0.052 0.000 1.095 104 H CA 2.418 58.505 56.048 0.065 0.000 1.256 104 H CB -1.319 28.491 29.762 0.080 0.000 1.359 104 H HN 0.094 nan 8.280 nan 0.000 0.487 105 P HA -0.111 nan 4.420 nan 0.000 0.221 105 P C 1.650 178.838 177.300 -0.187 0.000 1.145 105 P CA 1.008 63.975 63.100 -0.223 0.000 0.795 105 P CB -0.142 31.548 31.700 -0.017 0.000 0.775 106 I N -1.303 119.170 120.570 -0.163 0.000 2.676 106 I HA -0.064 4.103 4.170 -0.006 0.000 0.259 106 I C 0.857 177.060 176.117 0.144 0.000 1.194 106 I CA 1.303 62.528 61.300 -0.124 0.000 1.473 106 I CB -1.287 36.419 38.000 -0.491 0.000 1.096 106 I HN 0.016 nan 8.210 nan 0.000 0.443 107 N N 0.907 119.626 118.700 0.032 0.000 2.187 107 N HA 0.040 4.777 4.740 -0.006 0.000 0.212 107 N C 0.412 175.939 175.510 0.029 0.000 1.152 107 N CA -0.074 53.031 53.050 0.092 0.000 0.872 107 N CB -0.127 38.367 38.487 0.012 0.000 1.025 107 N HN 0.205 nan 8.380 nan 0.000 0.514 108 N N 1.546 120.201 118.700 -0.075 0.000 2.416 108 N HA -0.017 4.719 4.740 -0.006 0.000 0.246 108 N C 1.352 176.880 175.510 0.030 0.000 1.260 108 N CA 0.118 53.125 53.050 -0.071 0.000 0.897 108 N CB 0.826 39.239 38.487 -0.122 0.000 1.110 108 N HN 0.060 nan 8.380 nan 0.000 0.439 109 R N 2.303 122.833 120.500 0.051 0.000 2.113 109 R HA -0.225 4.112 4.340 -0.006 0.000 0.244 109 R C 1.887 178.224 176.300 0.062 0.000 1.142 109 R CA 2.036 58.175 56.100 0.064 0.000 0.953 109 R CB -0.089 30.233 30.300 0.036 0.000 0.860 109 R HN 0.720 nan 8.270 nan 0.000 0.438 110 R N -0.031 120.509 120.500 0.066 0.000 2.096 110 R HA -0.108 4.229 4.340 -0.006 0.000 0.235 110 R C 2.040 178.385 176.300 0.076 0.000 1.127 110 R CA 1.443 57.590 56.100 0.078 0.000 0.968 110 R CB -0.516 29.833 30.300 0.081 0.000 0.861 110 R HN 0.215 nan 8.270 nan 0.000 0.440 111 I N 1.966 122.560 120.570 0.040 0.000 2.233 111 I HA -0.167 3.999 4.170 -0.006 0.000 0.243 111 I C 2.528 178.622 176.117 -0.039 0.000 1.093 111 I CA 1.151 62.457 61.300 0.009 0.000 1.380 111 I CB -1.076 36.940 38.000 0.026 0.000 1.067 111 I HN 0.169 nan 8.210 nan 0.000 0.413 112 L N 0.157 121.352 121.223 -0.048 0.000 2.131 112 L HA -0.152 4.185 4.340 -0.006 0.000 0.210 112 L C 2.574 179.423 176.870 -0.035 0.000 1.092 112 L CA 1.065 55.846 54.840 -0.097 0.000 0.759 112 L CB -0.658 41.389 42.059 -0.020 0.000 0.903 112 L HN 0.240 nan 8.230 nan 0.000 0.435 113 E N -0.211 119.999 120.200 0.018 0.000 2.077 113 E HA -0.237 4.109 4.350 -0.006 0.000 0.193 113 E C 2.038 178.644 176.600 0.009 0.000 0.989 113 E CA 1.334 57.745 56.400 0.018 0.000 0.800 113 E CB -0.288 29.432 29.700 0.033 0.000 0.746 113 E HN 0.494 nan 8.360 nan 0.000 0.452 114 Y N 1.359 121.617 120.300 -0.070 0.000 2.128 114 Y HA -0.208 4.338 4.550 -0.006 0.000 0.284 114 Y C 2.344 178.202 175.900 -0.070 0.000 1.154 114 Y CA 1.439 59.492 58.100 -0.078 0.000 1.149 114 Y CB -0.192 38.237 38.460 -0.051 0.000 0.976 114 Y HN -0.045 nan 8.280 nan 0.000 0.505 115 L N -0.469 120.838 121.223 0.141 0.000 2.079 115 L HA -0.252 4.084 4.340 -0.006 0.000 0.210 115 L C 2.531 179.423 176.870 0.037 0.000 1.081 115 L CA 1.442 56.341 54.840 0.097 0.000 0.752 115 L CB -0.515 41.406 42.059 -0.231 0.000 0.896 115 L HN 0.173 nan 8.230 nan 0.000 0.433 116 R N 0.112 120.596 120.500 -0.026 0.000 2.057 116 R HA -0.095 4.241 4.340 -0.006 0.000 0.229 116 R C 2.313 178.568 176.300 -0.074 0.000 1.136 116 R CA 1.203 57.283 56.100 -0.033 0.000 0.952 116 R CB -0.121 30.163 30.300 -0.027 0.000 0.848 116 R HN 0.313 nan 8.270 nan 0.000 0.430 117 K N -0.670 119.647 120.400 -0.138 0.000 2.186 117 K HA 0.040 4.357 4.320 -0.006 0.000 0.202 117 K C 1.766 178.186 176.600 -0.300 0.000 1.052 117 K CA 1.186 57.357 56.287 -0.194 0.000 0.965 117 K CB 0.289 32.670 32.500 -0.198 0.000 0.746 117 K HN 0.114 nan 8.250 nan 0.000 0.457 118 T N -0.004 114.270 114.554 -0.467 0.000 3.033 118 T HA 0.080 4.427 4.350 -0.006 0.000 0.248 118 T C 0.907 175.244 174.700 -0.605 0.000 1.040 118 T CA 0.586 62.274 62.100 -0.686 0.000 1.133 118 T CB 0.065 68.204 68.868 -1.214 0.000 0.895 118 T HN 0.016 nan 8.240 nan 0.000 0.465 119 F N 0.709 120.605 119.950 -0.091 0.000 2.678 119 F HA 0.453 4.976 4.527 -0.006 0.000 0.305 119 F C 1.778 177.552 175.800 -0.042 0.000 1.090 119 F CA -0.615 57.361 58.000 -0.041 0.000 1.272 119 F CB -0.106 38.884 39.000 -0.015 0.000 1.060 119 F HN 0.248 nan 8.300 nan 0.000 0.576 120 G N 0.925 109.757 108.800 0.054 0.000 2.168 120 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.257 120 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.257 120 G C 0.521 175.442 174.900 0.036 0.000 0.997 120 G CA 0.039 45.155 45.100 0.026 0.000 0.708 120 G HN 0.670 nan 8.290 nan 0.000 0.520 121 A N 0.507 123.354 122.820 0.045 0.000 2.520 121 A HA 0.492 4.809 4.320 -0.006 0.000 0.245 121 A C 0.823 178.417 177.584 0.017 0.000 1.072 121 A CA 0.789 52.842 52.037 0.027 0.000 0.761 121 A CB 0.219 19.218 19.000 -0.001 0.000 1.004 121 A HN 0.900 nan 8.150 nan 0.000 0.499 122 D N 1.649 122.063 120.400 0.023 0.000 2.506 122 D HA 0.218 4.854 4.640 -0.006 0.000 0.272 122 D C 0.644 176.966 176.300 0.036 0.000 1.214 122 D CA -0.501 53.515 54.000 0.027 0.000 1.067 122 D CB 0.309 41.126 40.800 0.027 0.000 1.117 122 D HN 0.364 nan 8.370 nan 0.000 0.578 123 E N -0.250 119.978 120.200 0.047 0.000 2.110 123 E HA -0.111 4.235 4.350 -0.006 0.000 0.193 123 E C 1.940 178.586 176.600 0.076 0.000 0.988 123 E CA 1.510 57.952 56.400 0.069 0.000 0.804 123 E CB -0.791 28.954 29.700 0.075 0.000 0.745 123 E HN 0.608 nan 8.360 nan 0.000 0.458 124 A N 1.318 124.173 122.820 0.059 0.000 1.933 124 A HA -0.098 4.218 4.320 -0.006 0.000 0.218 124 A C 2.384 179.999 177.584 0.052 0.000 1.175 124 A CA 2.087 54.157 52.037 0.055 0.000 0.628 124 A CB -0.505 18.520 19.000 0.041 0.000 0.814 124 A HN 0.267 nan 8.150 nan 0.000 0.444 125 A N -0.278 122.570 122.820 0.046 0.000 1.929 125 A HA 0.040 4.357 4.320 -0.006 0.000 0.216 125 A C 1.992 179.615 177.584 0.065 0.000 1.176 125 A CA 1.298 53.365 52.037 0.050 0.000 0.628 125 A CB -0.397 18.626 19.000 0.038 0.000 0.816 125 A HN 0.396 nan 8.150 nan 0.000 0.444 126 I N 0.898 121.494 120.570 0.044 0.000 2.179 126 I HA -0.219 3.947 4.170 -0.006 0.000 0.242 126 I C 1.751 177.896 176.117 0.047 0.000 1.088 126 I CA 1.506 62.823 61.300 0.028 0.000 1.357 126 I CB -1.569 36.456 38.000 0.041 0.000 1.051 126 I HN 0.303 nan 8.210 nan 0.000 0.409 127 N N 1.206 119.955 118.700 0.081 0.000 2.244 127 N HA -0.068 4.669 4.740 -0.006 0.000 0.183 127 N C 1.884 177.408 175.510 0.023 0.000 1.016 127 N CA 1.390 54.492 53.050 0.087 0.000 0.866 127 N CB -0.285 38.298 38.487 0.160 0.000 0.980 127 N HN 0.354 nan 8.380 nan 0.000 0.430 128 A N 0.632 123.471 122.820 0.030 0.000 1.930 128 A HA -0.127 4.189 4.320 -0.006 0.000 0.217 128 A C 2.017 179.552 177.584 -0.082 0.000 1.175 128 A CA 0.819 52.843 52.037 -0.022 0.000 0.627 128 A CB -0.902 18.095 19.000 -0.005 0.000 0.815 128 A HN 0.552 nan 8.150 nan 0.000 0.443 129 W N 0.538 121.713 121.300 -0.208 0.000 2.354 129 W HA -0.220 4.436 4.660 -0.005 0.000 0.315 129 W C 1.973 178.291 176.519 -0.334 0.000 1.206 129 W CA 1.928 59.129 57.345 -0.241 0.000 1.290 129 W CB -0.798 28.636 29.460 -0.044 0.000 1.152 129 W HN 0.391 nan 8.180 nan 0.000 0.489 130 C N 0.929 120.208 119.300 -0.036 0.000 2.429 130 C HA -0.085 4.372 4.460 -0.006 0.000 0.277 130 C C 3.067 177.896 174.990 -0.269 0.000 1.262 130 C CA 1.609 60.489 59.018 -0.230 0.000 1.733 130 C CB -1.794 25.500 27.740 -0.742 0.000 2.010 130 C HN 0.565 nan 8.230 nan 0.000 0.483 131 G N 0.225 108.889 108.800 -0.227 0.000 2.432 131 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.219 131 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.219 131 G C 1.635 176.344 174.900 -0.319 0.000 1.135 131 G CA 1.628 46.611 45.100 -0.194 0.000 0.767 131 G HN 0.516 nan 8.290 nan 0.000 0.550 132 T N 0.333 114.548 114.554 -0.565 0.000 2.708 132 T HA -0.165 4.181 4.350 -0.006 0.000 0.266 132 T C 2.029 176.285 174.700 -0.740 0.000 1.037 132 T CA 1.501 63.105 62.100 -0.826 0.000 1.146 132 T CB -0.301 67.708 68.868 -1.431 0.000 0.865 132 T HN 0.654 nan 8.240 nan 0.000 0.435 133 W N 0.707 121.806 121.300 -0.334 0.000 2.481 133 W HA 0.278 4.934 4.660 -0.006 0.000 0.293 133 W C 2.100 178.451 176.519 -0.280 0.000 1.201 133 W CA -0.459 56.694 57.345 -0.319 0.000 1.328 133 W CB -0.486 28.733 29.460 -0.403 0.000 1.112 133 W HN 0.135 nan 8.180 nan 0.000 0.546 134 I N 0.374 120.838 120.570 -0.176 0.000 2.163 134 I HA -0.339 3.828 4.170 -0.006 0.000 0.243 134 I C 2.400 178.237 176.117 -0.467 0.000 1.085 134 I CA 1.528 62.558 61.300 -0.450 0.000 1.347 134 I CB -0.767 36.934 38.000 -0.499 0.000 1.044 134 I HN -0.132 nan 8.210 nan 0.000 0.408 135 S N 0.623 116.185 115.700 -0.230 0.000 2.368 135 S HA -0.167 4.300 4.470 -0.006 0.000 0.225 135 S C 2.259 176.884 174.600 0.042 0.000 1.030 135 S CA 1.315 59.507 58.200 -0.014 0.000 0.999 135 S CB -0.429 62.799 63.200 0.046 0.000 0.844 135 S HN 0.546 nan 8.310 nan 0.000 0.459 136 A N 1.517 124.331 122.820 -0.009 0.000 1.877 136 A HA 0.036 4.352 4.320 -0.006 0.000 0.216 136 A C 2.334 179.969 177.584 0.085 0.000 1.186 136 A CA 1.819 53.888 52.037 0.052 0.000 0.620 136 A CB -1.429 17.614 19.000 0.072 0.000 0.822 136 A HN 0.523 nan 8.150 nan 0.000 0.443 137 G N -1.450 107.383 108.800 0.054 0.000 2.402 137 G HA2 -0.097 3.860 3.960 -0.006 0.000 0.216 137 G HA3 -0.097 3.860 3.960 -0.006 0.000 0.216 137 G C 1.316 176.363 174.900 0.246 0.000 1.162 137 G CA 0.972 46.143 45.100 0.119 0.000 0.777 137 G HN 0.358 nan 8.290 nan 0.000 0.539 138 F N 1.793 121.654 119.950 -0.149 0.000 2.186 138 F HA 0.039 4.563 4.527 -0.005 0.000 0.299 138 F C 2.338 178.021 175.800 -0.194 0.000 1.090 138 F CA 0.360 58.131 58.000 -0.382 0.000 1.307 138 F CB -0.662 37.699 39.000 -1.066 0.000 1.019 138 F HN 0.098 nan 8.300 nan 0.000 0.489 139 D N 0.238 120.770 120.400 0.221 0.000 2.106 139 D HA -0.203 4.433 4.640 -0.006 0.000 0.191 139 D C 2.372 178.803 176.300 0.219 0.000 0.997 139 D CA 1.789 55.982 54.000 0.322 0.000 0.834 139 D CB -0.560 40.384 40.800 0.240 0.000 0.956 139 D HN 0.208 nan 8.370 nan 0.000 0.448 140 A N -0.446 122.481 122.820 0.179 0.000 1.898 140 A HA -0.180 4.136 4.320 -0.006 0.000 0.216 140 A C 2.230 179.895 177.584 0.135 0.000 1.181 140 A CA 1.139 53.257 52.037 0.135 0.000 0.620 140 A CB -1.032 18.036 19.000 0.113 0.000 0.819 140 A HN 0.314 nan 8.150 nan 0.000 0.442 141 Y N 0.288 120.623 120.300 0.059 0.000 2.114 141 Y HA -0.250 4.296 4.550 -0.007 0.000 0.284 141 Y C 2.539 178.442 175.900 0.006 0.000 1.143 141 Y CA 2.424 60.537 58.100 0.020 0.000 1.135 141 Y CB -0.178 38.276 38.460 -0.011 0.000 0.980 141 Y HN 0.459 nan 8.280 nan 0.000 0.499 142 E N 0.178 120.525 120.200 0.245 0.000 2.058 142 E HA -0.252 4.095 4.350 -0.006 0.000 0.194 142 E C 2.168 178.841 176.600 0.121 0.000 0.997 142 E CA 1.629 58.146 56.400 0.195 0.000 0.801 142 E CB -0.531 29.353 29.700 0.306 0.000 0.746 142 E HN 0.475 nan 8.360 nan 0.000 0.450 143 A N 0.237 123.125 122.820 0.113 0.000 1.940 143 A HA -0.153 4.164 4.320 -0.006 0.000 0.219 143 A C 2.262 179.860 177.584 0.023 0.000 1.176 143 A CA 1.513 53.590 52.037 0.066 0.000 0.631 143 A CB -0.665 18.375 19.000 0.068 0.000 0.814 143 A HN 0.359 nan 8.150 nan 0.000 0.446 144 L N -0.822 120.395 121.223 -0.011 0.000 2.109 144 L HA -0.082 4.255 4.340 -0.006 0.000 0.207 144 L C 2.427 179.264 176.870 -0.055 0.000 1.086 144 L CA 0.621 55.426 54.840 -0.057 0.000 0.760 144 L CB -0.402 41.576 42.059 -0.134 0.000 0.910 144 L HN 0.357 nan 8.230 nan 0.000 0.437 145 L N -0.346 120.848 121.223 -0.049 0.000 2.083 145 L HA -0.178 4.158 4.340 -0.006 0.000 0.209 145 L C 2.834 179.702 176.870 -0.004 0.000 1.083 145 L CA 1.073 55.903 54.840 -0.017 0.000 0.752 145 L CB -0.742 41.336 42.059 0.032 0.000 0.899 145 L HN 0.250 nan 8.230 nan 0.000 0.433 146 A N 0.063 122.888 122.820 0.009 0.000 1.969 146 A HA -0.113 4.204 4.320 -0.006 0.000 0.218 146 A C 2.049 179.631 177.584 -0.003 0.000 1.169 146 A CA 1.692 53.734 52.037 0.008 0.000 0.635 146 A CB -0.568 18.444 19.000 0.021 0.000 0.810 146 A HN 0.351 nan 8.150 nan 0.000 0.445 147 V N -2.741 117.170 119.914 -0.006 0.000 3.647 147 V HA 0.175 4.291 4.120 -0.006 0.000 0.279 147 V C 0.190 176.275 176.094 -0.016 0.000 1.314 147 V CA 0.441 62.736 62.300 -0.008 0.000 1.125 147 V CB -0.289 31.532 31.823 -0.004 0.000 0.907 147 V HN 0.338 nan 8.190 nan 0.000 0.434 148 D N 2.552 122.938 120.400 -0.024 0.000 2.428 148 D HA 0.316 4.953 4.640 -0.006 0.000 0.221 148 D C -1.165 175.101 176.300 -0.056 0.000 1.123 148 D CA -2.155 51.822 54.000 -0.040 0.000 0.869 148 D CB 1.921 42.695 40.800 -0.044 0.000 1.032 148 D HN 0.232 nan 8.370 nan 0.000 0.506 149 P HA -0.025 nan 4.420 nan 0.000 0.222 149 P C 0.793 178.051 177.300 -0.071 0.000 1.153 149 P CA 0.542 63.611 63.100 -0.052 0.000 0.798 149 P CB 0.500 32.177 31.700 -0.039 0.000 0.796 150 K N -0.467 119.874 120.400 -0.098 0.000 2.487 150 K HA 0.039 4.355 4.320 -0.006 0.000 0.192 150 K C 1.229 177.731 176.600 -0.164 0.000 1.027 150 K CA -0.156 56.055 56.287 -0.127 0.000 1.054 150 K CB -0.005 32.403 32.500 -0.152 0.000 0.824 150 K HN 0.044 nan 8.250 nan 0.000 0.510 151 R N 0.399 120.805 120.500 -0.156 0.000 2.491 151 R HA 0.040 4.377 4.340 -0.006 0.000 0.283 151 R C 0.538 176.772 176.300 -0.110 0.000 1.072 151 R CA -0.048 55.960 56.100 -0.153 0.000 1.048 151 R CB 0.713 30.948 30.300 -0.109 0.000 0.983 151 R HN 0.149 nan 8.270 nan 0.000 0.450 152 G N 2.587 111.326 108.800 -0.102 0.000 3.411 152 G HA2 0.037 3.994 3.960 -0.006 0.000 0.186 152 G HA3 0.037 3.994 3.960 -0.006 0.000 0.186 152 G C 0.465 175.260 174.900 -0.175 0.000 1.766 152 G CA -0.293 44.740 45.100 -0.112 0.000 0.971 152 G HN 0.610 nan 8.290 nan 0.000 0.590 153 R N -1.237 119.062 120.500 -0.336 0.000 2.200 153 R HA 0.196 4.532 4.340 -0.006 0.000 0.208 153 R C 0.190 176.110 176.300 -0.634 0.000 1.033 153 R CA 0.452 56.197 56.100 -0.592 0.000 1.000 153 R CB -0.019 29.714 30.300 -0.946 0.000 0.906 153 R HN 0.441 nan 8.270 nan 0.000 0.462 154 Y N -1.496 118.804 120.300 -0.001 0.000 2.782 154 Y HA 0.259 4.807 4.550 -0.003 0.000 0.329 154 Y C 1.803 177.740 175.900 0.061 0.000 1.192 154 Y CA -0.993 57.121 58.100 0.024 0.000 1.216 154 Y CB 0.275 38.764 38.460 0.048 0.000 1.447 154 Y HN -0.297 nan 8.280 nan 0.000 0.616 155 S N -0.205 115.680 115.700 0.308 0.000 2.402 155 S HA -0.075 4.391 4.470 -0.006 0.000 0.229 155 S C -0.384 174.365 174.600 0.248 0.000 1.021 155 S CA 1.140 59.490 58.200 0.250 0.000 0.974 155 S CB -0.211 63.166 63.200 0.296 0.000 0.800 155 S HN 0.427 nan 8.310 nan 0.000 0.484 156 F N 0.311 120.323 119.950 0.104 0.000 2.607 156 F HA 0.523 5.047 4.527 -0.005 0.000 0.322 156 F C 0.389 176.244 175.800 0.092 0.000 1.176 156 F CA 0.241 58.278 58.000 0.061 0.000 0.977 156 F CB 0.639 39.659 39.000 0.034 0.000 1.242 156 F HN 0.313 nan 8.300 nan 0.000 0.465 157 G N 5.130 113.716 108.800 -0.357 0.000 2.552 157 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.265 157 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.265 157 G C -0.196 174.726 174.900 0.036 0.000 1.234 157 G CA 0.567 45.553 45.100 -0.191 0.000 0.944 157 G HN 0.877 nan 8.290 nan 0.000 0.568 158 D N 0.060 120.532 120.400 0.120 0.000 2.599 158 D HA 0.419 5.056 4.640 -0.006 0.000 0.249 158 D C 0.851 177.387 176.300 0.394 0.000 1.313 158 D CA 1.061 55.193 54.000 0.219 0.000 0.815 158 D CB 0.217 41.062 40.800 0.075 0.000 1.077 158 D HN 0.798 nan 8.370 nan 0.000 0.492 159 T N -2.230 112.504 114.554 0.301 0.000 2.912 159 T HA 0.705 5.051 4.350 -0.006 0.000 0.288 159 T C -2.854 171.800 174.700 -0.078 0.000 1.030 159 T CA -2.236 59.929 62.100 0.109 0.000 1.020 159 T CB 1.996 70.912 68.868 0.081 0.000 1.056 159 T HN -0.263 nan 8.240 nan 0.000 0.480 160 P HA 0.289 nan 4.420 nan 0.000 0.271 160 P C 0.057 177.360 177.300 0.005 0.000 1.216 160 P CA -0.070 62.865 63.100 -0.274 0.000 0.771 160 P CB 0.501 32.100 31.700 -0.169 0.000 0.864 161 T N -0.399 114.210 114.554 0.092 0.000 2.883 161 T HA 0.331 4.678 4.350 -0.006 0.000 0.284 161 T C 1.121 175.895 174.700 0.123 0.000 1.041 161 T CA -0.747 61.413 62.100 0.101 0.000 1.007 161 T CB 0.280 69.211 68.868 0.105 0.000 1.220 161 T HN -0.033 nan 8.240 nan 0.000 0.552 162 L N 1.050 122.333 121.223 0.099 0.000 2.034 162 L HA -0.085 4.252 4.340 -0.006 0.000 0.217 162 L C 3.076 180.087 176.870 0.235 0.000 1.077 162 L CA 2.631 57.566 54.840 0.158 0.000 0.769 162 L CB -1.312 40.812 42.059 0.109 0.000 0.890 162 L HN 0.980 nan 8.230 nan 0.000 0.435 163 A N -0.898 122.008 122.820 0.145 0.000 1.908 163 A HA -0.254 4.063 4.320 -0.006 0.000 0.218 163 A C 2.014 179.775 177.584 0.294 0.000 1.181 163 A CA 2.064 54.210 52.037 0.182 0.000 0.627 163 A CB -0.700 18.387 19.000 0.145 0.000 0.818 163 A HN 0.515 nan 8.150 nan 0.000 0.445 164 D N -0.361 120.204 120.400 0.275 0.000 2.144 164 D HA -0.123 4.513 4.640 -0.006 0.000 0.199 164 D C 2.019 178.522 176.300 0.339 0.000 0.984 164 D CA 1.441 55.617 54.000 0.293 0.000 0.834 164 D CB -0.556 40.423 40.800 0.299 0.000 0.955 164 D HN 0.480 nan 8.370 nan 0.000 0.465 165 C N 0.304 119.774 119.300 0.283 0.000 2.413 165 C HA -0.150 4.307 4.460 -0.006 0.000 0.277 165 C C 2.574 177.606 174.990 0.071 0.000 1.265 165 C CA 0.298 59.389 59.018 0.122 0.000 1.752 165 C CB -1.361 26.403 27.740 0.040 0.000 1.998 165 C HN 0.380 nan 8.230 nan 0.000 0.489 166 Y N -0.299 120.021 120.300 0.033 0.000 2.314 166 Y HA -0.001 4.545 4.550 -0.006 0.000 0.294 166 Y C 2.322 178.226 175.900 0.006 0.000 1.119 166 Y CA 0.649 58.758 58.100 0.015 0.000 1.179 166 Y CB -0.299 38.197 38.460 0.060 0.000 1.025 166 Y HN 0.168 nan 8.280 nan 0.000 0.541 167 L N -0.698 120.629 121.223 0.173 0.000 2.027 167 L HA -0.132 4.205 4.340 -0.006 0.000 0.206 167 L C 2.099 178.967 176.870 -0.004 0.000 1.074 167 L CA 1.340 56.166 54.840 -0.023 0.000 0.745 167 L CB -0.730 41.235 42.059 -0.157 0.000 0.898 167 L HN -0.009 nan 8.230 nan 0.000 0.433 168 V N 0.576 120.515 119.914 0.041 0.000 2.255 168 V HA -0.203 3.914 4.120 -0.006 0.000 0.247 168 V C -0.073 176.037 176.094 0.026 0.000 1.051 168 V CA 2.359 64.689 62.300 0.050 0.000 1.018 168 V CB -1.905 30.018 31.823 0.168 0.000 0.641 168 V HN 0.374 nan 8.190 nan 0.000 0.445 169 P HA -0.179 nan 4.420 nan 0.000 0.218 169 P C 1.672 179.045 177.300 0.122 0.000 1.148 169 P CA 1.277 64.351 63.100 -0.044 0.000 0.822 169 P CB 0.017 31.595 31.700 -0.203 0.000 0.784 170 Q N -0.275 119.602 119.800 0.127 0.000 2.123 170 Q HA -0.082 4.255 4.340 -0.006 0.000 0.199 170 Q C 1.914 178.088 176.000 0.289 0.000 0.966 170 Q CA 1.384 57.312 55.803 0.207 0.000 0.845 170 Q CB -1.244 27.643 28.738 0.249 0.000 0.907 170 Q HN 0.006 nan 8.270 nan 0.000 0.439 171 V N 0.738 120.828 119.914 0.293 0.000 2.427 171 V HA -0.204 3.913 4.120 -0.006 0.000 0.248 171 V C 2.235 178.449 176.094 0.201 0.000 1.051 171 V CA 1.939 64.410 62.300 0.285 0.000 1.048 171 V CB -0.600 31.289 31.823 0.111 0.000 0.666 171 V HN 0.415 nan 8.190 nan 0.000 0.456 172 E N 0.565 120.869 120.200 0.172 0.000 2.051 172 E HA -0.206 4.140 4.350 -0.006 0.000 0.192 172 E C 2.429 179.085 176.600 0.094 0.000 0.991 172 E CA 1.875 58.357 56.400 0.136 0.000 0.799 172 E CB -0.653 29.155 29.700 0.181 0.000 0.748 172 E HN 0.428 nan 8.360 nan 0.000 0.449 173 S N -0.595 115.178 115.700 0.123 0.000 2.359 173 S HA -0.191 4.276 4.470 -0.006 0.000 0.224 173 S C 2.064 176.762 174.600 0.162 0.000 1.035 173 S CA 1.713 59.984 58.200 0.118 0.000 1.018 173 S CB -0.732 62.592 63.200 0.207 0.000 0.876 173 S HN 0.478 nan 8.310 nan 0.000 0.448 174 A N 1.769 124.692 122.820 0.171 0.000 1.917 174 A HA -0.153 4.163 4.320 -0.006 0.000 0.219 174 A C 2.244 179.918 177.584 0.150 0.000 1.182 174 A CA 1.711 53.844 52.037 0.159 0.000 0.633 174 A CB -0.692 18.397 19.000 0.148 0.000 0.819 174 A HN 0.654 nan 8.150 nan 0.000 0.448 175 R N -1.278 119.292 120.500 0.117 0.000 2.115 175 R HA -0.045 4.292 4.340 -0.006 0.000 0.230 175 R C 2.271 178.580 176.300 0.015 0.000 1.111 175 R CA 0.971 57.116 56.100 0.076 0.000 0.976 175 R CB -0.220 30.122 30.300 0.069 0.000 0.870 175 R HN 0.332 nan 8.270 nan 0.000 0.445 176 R N -0.012 120.453 120.500 -0.059 0.000 2.092 176 R HA -0.044 4.292 4.340 -0.006 0.000 0.231 176 R C 1.361 177.500 176.300 -0.269 0.000 1.119 176 R CA 1.109 57.076 56.100 -0.221 0.000 0.970 176 R CB -0.303 29.758 30.300 -0.397 0.000 0.864 176 R HN 0.189 nan 8.270 nan 0.000 0.440 177 F N 1.182 121.152 119.950 0.033 0.000 2.664 177 F HA 0.116 4.640 4.527 -0.006 0.000 0.301 177 F C 0.440 176.259 175.800 0.032 0.000 1.126 177 F CA -0.284 57.737 58.000 0.035 0.000 1.373 177 F CB -0.274 38.749 39.000 0.039 0.000 1.042 177 F HN -0.050 nan 8.300 nan 0.000 0.535 178 Q N -0.707 119.181 119.800 0.148 0.000 2.461 178 Q HA -0.172 4.164 4.340 -0.006 0.000 0.273 178 Q C -0.463 175.605 176.000 0.112 0.000 1.163 178 Q CA 0.300 56.168 55.803 0.109 0.000 0.929 178 Q CB -1.815 26.978 28.738 0.091 0.000 1.334 178 Q HN 0.144 nan 8.270 nan 0.000 0.499 179 V N 1.285 121.278 119.914 0.132 0.000 2.470 179 V HA 0.061 4.177 4.120 -0.006 0.000 0.276 179 V C 0.603 176.778 176.094 0.136 0.000 1.040 179 V CA 0.029 62.400 62.300 0.118 0.000 1.008 179 V CB 1.069 32.952 31.823 0.100 0.000 0.990 179 V HN 0.263 nan 8.190 nan 0.000 0.477 180 D N 4.691 125.160 120.400 0.115 0.000 2.382 180 D HA 0.094 4.730 4.640 -0.006 0.000 0.259 180 D C 0.619 177.018 176.300 0.165 0.000 1.224 180 D CA 0.259 54.321 54.000 0.104 0.000 0.894 180 D CB 0.698 41.530 40.800 0.054 0.000 1.127 180 D HN 0.483 nan 8.370 nan 0.000 0.487 181 L N 3.182 124.514 121.223 0.182 0.000 2.667 181 L HA 0.060 4.396 4.340 -0.006 0.000 0.232 181 L C 1.997 178.941 176.870 0.122 0.000 1.138 181 L CA -0.128 54.889 54.840 0.294 0.000 0.921 181 L CB -0.145 42.103 42.059 0.314 0.000 1.180 181 L HN 0.407 nan 8.230 nan 0.000 0.487 182 T N 0.869 115.433 114.554 0.017 0.000 2.649 182 T HA -0.155 4.191 4.350 -0.006 0.000 0.268 182 T C -0.548 174.062 174.700 -0.150 0.000 1.036 182 T CA 1.562 63.635 62.100 -0.046 0.000 1.157 182 T CB -1.198 67.644 68.868 -0.044 0.000 0.861 182 T HN 0.252 nan 8.240 nan 0.000 0.445 183 P HA -0.007 nan 4.420 nan 0.000 0.236 183 P C -0.399 176.526 177.300 -0.624 0.000 1.172 183 P CA 0.842 63.608 63.100 -0.557 0.000 0.759 183 P CB -0.290 30.915 31.700 -0.824 0.000 0.843 184 Y N -1.398 118.929 120.300 0.045 0.000 2.495 184 Y HA 0.280 4.828 4.550 -0.005 0.000 0.362 184 Y C -1.446 174.449 175.900 -0.009 0.000 0.956 184 Y CA -2.996 55.117 58.100 0.021 0.000 1.127 184 Y CB 0.067 38.534 38.460 0.013 0.000 1.173 184 Y HN 0.018 nan 8.280 nan 0.000 0.639 185 P HA -0.201 nan 4.420 nan 0.000 0.216 185 P C 1.371 178.692 177.300 0.035 0.000 1.153 185 P CA 1.568 64.691 63.100 0.038 0.000 0.858 185 P CB 0.611 32.319 31.700 0.013 0.000 0.789 186 L N -1.249 120.003 121.223 0.049 0.000 2.056 186 L HA -0.098 4.238 4.340 -0.006 0.000 0.207 186 L C 2.859 179.738 176.870 0.016 0.000 1.078 186 L CA 1.145 56.003 54.840 0.031 0.000 0.749 186 L CB -0.859 41.227 42.059 0.045 0.000 0.901 186 L HN -0.162 nan 8.230 nan 0.000 0.433 187 I N -0.320 120.253 120.570 0.005 0.000 2.226 187 I HA -0.294 3.872 4.170 -0.006 0.000 0.245 187 I C 2.790 178.849 176.117 -0.097 0.000 1.100 187 I CA 1.323 62.555 61.300 -0.113 0.000 1.374 187 I CB -0.210 37.566 38.000 -0.374 0.000 1.057 187 I HN 0.178 nan 8.210 nan 0.000 0.413 188 R N 0.353 120.833 120.500 -0.033 0.000 2.092 188 R HA -0.104 4.233 4.340 -0.006 0.000 0.231 188 R C 2.409 178.696 176.300 -0.022 0.000 1.119 188 R CA 1.374 57.467 56.100 -0.012 0.000 0.970 188 R CB -0.338 29.978 30.300 0.028 0.000 0.864 188 R HN 0.370 nan 8.270 nan 0.000 0.440 189 A N 0.292 123.097 122.820 -0.025 0.000 1.898 189 A HA -0.092 4.225 4.320 -0.006 0.000 0.216 189 A C 2.261 179.806 177.584 -0.065 0.000 1.181 189 A CA 1.180 53.191 52.037 -0.044 0.000 0.620 189 A CB -0.442 18.531 19.000 -0.046 0.000 0.819 189 A HN 0.116 nan 8.150 nan 0.000 0.442 190 V N 0.662 120.546 119.914 -0.050 0.000 2.295 190 V HA -0.287 3.830 4.120 -0.006 0.000 0.246 190 V C 2.370 178.440 176.094 -0.040 0.000 1.049 190 V CA 2.582 64.864 62.300 -0.030 0.000 1.024 190 V CB -0.827 31.016 31.823 0.033 0.000 0.648 190 V HN 0.762 nan 8.190 nan 0.000 0.447 191 D N 0.113 120.479 120.400 -0.056 0.000 2.117 191 D HA -0.150 4.486 4.640 -0.006 0.000 0.197 191 D C 2.073 178.335 176.300 -0.063 0.000 0.987 191 D CA 1.551 55.513 54.000 -0.064 0.000 0.829 191 D CB -0.147 40.629 40.800 -0.040 0.000 0.961 191 D HN 0.381 nan 8.370 nan 0.000 0.460 192 A N 0.350 123.143 122.820 -0.044 0.000 1.898 192 A HA 0.119 4.436 4.320 -0.006 0.000 0.216 192 A C 2.376 179.933 177.584 -0.045 0.000 1.181 192 A CA 1.917 53.933 52.037 -0.034 0.000 0.620 192 A CB -1.033 17.952 19.000 -0.025 0.000 0.819 192 A HN 0.325 nan 8.150 nan 0.000 0.442 193 A N -0.978 121.804 122.820 -0.064 0.000 1.933 193 A HA -0.173 4.144 4.320 -0.006 0.000 0.218 193 A C 2.280 179.882 177.584 0.030 0.000 1.175 193 A CA 1.692 53.698 52.037 -0.052 0.000 0.628 193 A CB -1.240 17.633 19.000 -0.211 0.000 0.814 193 A HN 0.588 nan 8.150 nan 0.000 0.444 194 C N -1.047 118.195 119.300 -0.097 0.000 2.440 194 C HA 0.037 4.493 4.460 -0.006 0.000 0.278 194 C C 2.890 177.637 174.990 -0.405 0.000 1.295 194 C CA 0.544 59.233 59.018 -0.549 0.000 1.738 194 C CB -1.558 25.559 27.740 -1.038 0.000 1.987 194 C HN 0.706 nan 8.230 nan 0.000 0.492 195 G N 0.074 108.779 108.800 -0.159 0.000 2.535 195 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.218 195 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.218 195 G C 1.495 176.417 174.900 0.037 0.000 1.122 195 G CA 0.523 45.618 45.100 -0.008 0.000 0.769 195 G HN 0.546 nan 8.290 nan 0.000 0.549 196 E N -0.278 119.936 120.200 0.024 0.000 2.435 196 E HA 0.123 4.469 4.350 -0.006 0.000 0.195 196 E C 0.828 177.480 176.600 0.086 0.000 1.029 196 E CA -0.001 56.430 56.400 0.052 0.000 0.865 196 E CB 0.183 29.910 29.700 0.046 0.000 0.833 196 E HN 0.376 nan 8.360 nan 0.000 0.510 197 L N 1.142 122.437 121.223 0.121 0.000 2.312 197 L HA 0.126 4.462 4.340 -0.006 0.000 0.281 197 L C 1.391 178.387 176.870 0.211 0.000 1.070 197 L CA -0.423 54.528 54.840 0.185 0.000 0.805 197 L CB 1.171 43.397 42.059 0.279 0.000 1.174 197 L HN -0.152 nan 8.230 nan 0.000 0.434 198 D N 2.408 122.895 120.400 0.144 0.000 2.104 198 D HA -0.219 4.418 4.640 -0.006 0.000 0.194 198 D C 1.979 178.347 176.300 0.113 0.000 0.994 198 D CA 1.901 55.966 54.000 0.108 0.000 0.830 198 D CB 0.386 41.226 40.800 0.067 0.000 0.959 198 D HN 0.684 nan 8.370 nan 0.000 0.452 199 A N -0.669 122.214 122.820 0.106 0.000 1.917 199 A HA -0.162 4.155 4.320 -0.006 0.000 0.219 199 A C 2.157 179.730 177.584 -0.018 0.000 1.182 199 A CA 1.440 53.486 52.037 0.014 0.000 0.633 199 A CB -1.194 17.767 19.000 -0.064 0.000 0.819 199 A HN 0.379 nan 8.150 nan 0.000 0.448 200 F N -0.614 119.374 119.950 0.063 0.000 2.128 200 F HA -0.068 4.457 4.527 -0.004 0.000 0.295 200 F C 2.603 178.470 175.800 0.111 0.000 1.100 200 F CA 1.590 59.649 58.000 0.098 0.000 1.260 200 F CB -0.292 38.760 39.000 0.087 0.000 1.009 200 F HN 0.068 nan 8.300 nan 0.000 0.476 201 R N 0.027 120.683 120.500 0.260 0.000 2.091 201 R HA -0.148 4.189 4.340 -0.006 0.000 0.238 201 R C 2.205 178.564 176.300 0.099 0.000 1.136 201 R CA 1.477 57.670 56.100 0.155 0.000 0.959 201 R CB -0.350 30.017 30.300 0.113 0.000 0.856 201 R HN 0.215 nan 8.270 nan 0.000 0.437 202 R N -0.347 120.202 120.500 0.083 0.000 2.189 202 R HA 0.013 4.350 4.340 -0.006 0.000 0.218 202 R C 1.974 178.310 176.300 0.060 0.000 1.074 202 R CA 1.038 57.166 56.100 0.046 0.000 0.991 202 R CB 0.056 30.375 30.300 0.031 0.000 0.883 202 R HN 0.196 nan 8.270 nan 0.000 0.457 203 A N 0.920 123.797 122.820 0.096 0.000 2.081 203 A HA 0.299 4.615 4.320 -0.006 0.000 0.214 203 A C 1.029 178.634 177.584 0.035 0.000 1.158 203 A CA 0.290 52.406 52.037 0.132 0.000 0.724 203 A CB 0.012 19.108 19.000 0.161 0.000 0.826 203 A HN 0.295 nan 8.150 nan 0.000 0.463 204 A N 0.754 123.564 122.820 -0.017 0.000 2.587 204 A HA 0.341 4.658 4.320 -0.006 0.000 0.233 204 A C -0.902 176.544 177.584 -0.231 0.000 1.049 204 A CA -0.349 51.537 52.037 -0.252 0.000 0.754 204 A CB -0.166 18.813 19.000 -0.036 0.000 0.977 204 A HN 0.219 nan 8.150 nan 0.000 0.509 205 P HA -0.235 nan 4.420 nan 0.000 0.216 205 P C 1.565 178.983 177.300 0.197 0.000 1.154 205 P CA 2.521 65.587 63.100 -0.058 0.000 0.865 205 P CB 0.107 31.700 31.700 -0.179 0.000 0.789 206 A N -0.506 122.391 122.820 0.128 0.000 2.121 206 A HA 0.028 4.344 4.320 -0.006 0.000 0.218 206 A C 2.105 179.681 177.584 -0.015 0.000 1.154 206 A CA 1.566 53.672 52.037 0.115 0.000 0.679 206 A CB -1.294 17.755 19.000 0.082 0.000 0.795 206 A HN 0.214 nan 8.150 nan 0.000 0.458 207 A N -1.119 121.683 122.820 -0.030 0.000 2.251 207 A HA 0.228 4.544 4.320 -0.006 0.000 0.209 207 A C 0.732 178.235 177.584 -0.135 0.000 1.187 207 A CA 0.026 52.021 52.037 -0.071 0.000 0.823 207 A CB -0.057 18.919 19.000 -0.040 0.000 0.846 207 A HN 0.424 nan 8.150 nan 0.000 0.486 208 Q N -0.419 119.287 119.800 -0.156 0.000 2.259 208 Q HA 0.276 4.613 4.340 -0.006 0.000 0.246 208 Q C -1.866 173.868 176.000 -0.443 0.000 0.920 208 Q CA -2.573 53.045 55.803 -0.309 0.000 0.895 208 Q CB 0.405 29.048 28.738 -0.159 0.000 1.220 208 Q HN 0.062 nan 8.270 nan 0.000 0.439 209 P HA -0.168 nan 4.420 nan 0.000 0.216 209 P C 0.327 177.395 177.300 -0.388 0.000 1.150 209 P CA 1.450 64.275 63.100 -0.458 0.000 0.843 209 P CB 0.257 31.660 31.700 -0.495 0.000 0.787 210 D N -1.312 118.838 120.400 -0.417 0.000 2.325 210 D HA -0.003 4.633 4.640 -0.006 0.000 0.225 210 D C 0.015 175.730 176.300 -0.975 0.000 1.096 210 D CA -0.043 53.709 54.000 -0.413 0.000 0.844 210 D CB -0.686 40.040 40.800 -0.123 0.000 0.925 210 D HN 0.128 nan 8.370 nan 0.000 0.513 211 S N -0.306 114.759 115.700 -1.057 0.000 2.572 211 S HA 0.501 4.968 4.470 -0.006 0.000 0.279 211 S C 0.771 174.651 174.600 -1.200 0.000 1.341 211 S CA -0.529 56.648 58.200 -1.705 0.000 1.043 211 S CB 1.427 64.108 63.200 -0.864 0.000 0.887 211 S HN 0.387 nan 8.310 nan 0.000 0.516 212 A N 0.000 122.042 122.820 -1.297 0.000 2.254 212 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 212 A CA 0.000 51.750 52.037 -0.479 0.000 0.836 212 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486