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 1op8_1_F DATA FIRST_RESID 16 DATA SEQUENCE IIGGNEVTPH SRPYMVLLSL XDRKTIcAGA LIAKDWVLTA AHcNLNKRSQ DATA SEQUENCE VILGAHSITR EEPTKQIMLV KKEFPYPCYD PATREGDLKL LQLTEKAKIN DATA SEQUENCE KYVTILHLPK KGDDVKPGTM cQVAGWGRTH NSASXWSDTL REVNITIIDR DATA SEQUENCE KVcNNHYNPV IGMNMVcAGS LRRDScNGDS GSPLLcEXXX XGVFRGVTSF DATA SEQUENCE GLNKcGDRGP GVYILLKKHL NWIIMTIKGA V 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.331 61.300 0.051 0.000 1.566 16 I CB 0.000 38.004 38.000 0.007 0.000 1.214 17 I N 4.254 124.865 120.570 0.068 0.000 2.474 17 I HA 0.692 4.862 4.170 0.000 0.000 0.294 17 I C 1.013 177.173 176.117 0.071 0.000 1.005 17 I CA 0.385 61.733 61.300 0.080 0.000 1.113 17 I CB 1.906 39.961 38.000 0.090 0.000 1.289 17 I HN 0.881 nan 8.210 nan 0.000 0.436 18 G N 4.299 113.139 108.800 0.067 0.000 2.147 18 G HA2 -0.184 3.777 3.960 0.000 0.000 0.244 18 G HA3 -0.184 3.777 3.960 0.000 0.000 0.244 18 G C 0.154 175.071 174.900 0.028 0.000 1.005 18 G CA 0.184 45.312 45.100 0.046 0.000 0.713 18 G HN 1.141 nan 8.290 nan 0.000 0.515 19 G N -0.792 108.021 108.800 0.022 0.000 3.119 19 G HA2 0.706 4.666 3.960 0.000 0.000 0.206 19 G HA3 0.706 4.666 3.960 0.000 0.000 0.206 19 G C -0.497 174.402 174.900 -0.002 0.000 1.313 19 G CA -0.353 44.751 45.100 0.006 0.000 1.010 19 G HN 0.506 nan 8.290 nan 0.000 0.578 20 N N -1.129 117.563 118.700 -0.014 0.000 2.416 20 N HA 0.310 5.050 4.740 0.000 0.000 0.276 20 N C -1.352 174.142 175.510 -0.027 0.000 1.261 20 N CA -0.712 52.330 53.050 -0.014 0.000 0.790 20 N CB 2.802 41.284 38.487 -0.008 0.000 1.554 20 N HN 0.565 nan 8.380 nan 0.000 0.481 21 E N 1.478 121.669 120.200 -0.014 0.000 2.299 21 E HA 0.167 4.517 4.350 0.000 0.000 0.272 21 E C -0.047 176.563 176.600 0.017 0.000 1.043 21 E CA -0.663 55.733 56.400 -0.005 0.000 0.895 21 E CB 0.529 30.249 29.700 0.033 0.000 1.011 21 E HN 0.408 nan 8.360 nan 0.000 0.432 22 V N 2.170 122.092 119.914 0.014 0.000 3.319 22 V HA 0.220 4.340 4.120 0.000 0.000 0.303 22 V C 0.401 176.493 176.094 -0.003 0.000 1.094 22 V CA -0.634 61.665 62.300 -0.002 0.000 1.106 22 V CB 1.185 32.978 31.823 -0.050 0.000 1.099 22 V HN 0.635 nan 8.190 nan 0.000 0.476 23 T N 3.849 118.366 114.554 -0.062 0.000 2.870 23 T HA 0.262 4.613 4.350 0.000 0.000 0.300 23 T C -2.397 172.139 174.700 -0.274 0.000 0.989 23 T CA -0.251 61.777 62.100 -0.121 0.000 1.139 23 T CB 0.505 69.338 68.868 -0.058 0.000 0.920 23 T HN 0.767 nan 8.240 nan 0.000 0.537 24 P HA -0.010 nan 4.420 nan 0.000 0.255 24 P C -0.058 177.052 177.300 -0.316 0.000 1.161 24 P CA 0.652 63.208 63.100 -0.907 0.000 0.768 24 P CB -0.216 31.128 31.700 -0.593 0.000 0.746 25 H N 0.285 119.304 119.070 -0.085 0.000 2.936 25 H HA -0.151 4.405 4.556 0.000 0.000 0.276 25 H C 0.886 176.228 175.328 0.022 0.000 1.216 25 H CA 0.956 57.034 56.048 0.050 0.000 1.132 25 H CB -2.414 27.452 29.762 0.173 0.000 1.303 25 H HN 0.450 nan 8.280 nan 0.000 0.370 26 S N -0.342 115.360 115.700 0.002 0.000 2.593 26 S HA 0.123 4.593 4.470 0.000 0.000 0.217 26 S C 1.000 175.563 174.600 -0.062 0.000 0.966 26 S CA -0.243 57.951 58.200 -0.009 0.000 0.914 26 S CB 0.494 63.678 63.200 -0.027 0.000 0.776 26 S HN 0.349 nan 8.310 nan 0.000 0.523 27 R N 1.375 121.782 120.500 -0.156 0.000 2.701 27 R HA 0.274 4.614 4.340 0.000 0.000 0.281 27 R C -2.447 173.543 176.300 -0.517 0.000 1.367 27 R CA -1.432 54.394 56.100 -0.456 0.000 1.510 27 R CB 0.292 30.254 30.300 -0.564 0.000 1.306 27 R HN 0.272 nan 8.270 nan 0.000 0.682 28 P HA -0.205 nan 4.420 nan 0.000 0.223 28 P C 0.667 177.949 177.300 -0.030 0.000 1.140 28 P CA 1.313 64.394 63.100 -0.032 0.000 0.783 28 P CB -0.040 31.685 31.700 0.043 0.000 0.759 29 Y N -3.489 116.813 120.300 0.003 0.000 2.523 29 Y HA 0.305 4.855 4.550 0.000 0.000 0.279 29 Y C 1.251 177.147 175.900 -0.006 0.000 1.139 29 Y CA -0.788 57.292 58.100 -0.033 0.000 1.296 29 Y CB -1.025 37.370 38.460 -0.109 0.000 1.045 29 Y HN -0.260 nan 8.280 nan 0.000 0.538 30 M N 2.245 121.709 119.600 -0.226 0.000 2.238 30 M HA 0.179 4.660 4.480 0.000 0.000 0.350 30 M C -0.658 175.737 176.300 0.157 0.000 1.321 30 M CA -0.159 55.134 55.300 -0.011 0.000 1.097 30 M CB 1.063 33.609 32.600 -0.090 0.000 1.713 30 M HN -0.010 nan 8.290 nan 0.000 0.455 31 V N 5.323 125.347 119.914 0.184 0.000 2.459 31 V HA 0.404 4.525 4.120 0.000 0.000 0.295 31 V C -0.433 175.722 176.094 0.102 0.000 1.029 31 V CA -1.037 61.334 62.300 0.118 0.000 0.874 31 V CB 1.848 33.715 31.823 0.073 0.000 0.985 31 V HN 0.710 nan 8.190 nan 0.000 0.438 32 L N 6.676 127.813 121.223 -0.143 0.000 2.264 32 L HA 0.563 4.903 4.340 0.000 0.000 0.289 32 L C -0.694 176.012 176.870 -0.274 0.000 1.044 32 L CA 0.224 54.801 54.840 -0.438 0.000 0.807 32 L CB 0.760 42.184 42.059 -1.057 0.000 1.192 32 L HN 0.561 nan 8.230 nan 0.000 0.425 33 L N 4.867 125.972 121.223 -0.196 0.000 2.277 33 L HA 0.386 4.726 4.340 0.000 0.000 0.284 33 L C 0.274 177.016 176.870 -0.213 0.000 1.028 33 L CA -0.293 54.452 54.840 -0.159 0.000 0.835 33 L CB 1.438 43.445 42.059 -0.086 0.000 1.215 33 L HN 0.694 nan 8.230 nan 0.000 0.425 34 S N 4.929 120.491 115.700 -0.230 0.000 2.473 34 S HA 0.461 4.931 4.470 0.000 0.000 0.312 34 S C 0.249 174.747 174.600 -0.170 0.000 1.087 34 S CA -0.661 57.386 58.200 -0.255 0.000 1.077 34 S CB -0.204 62.840 63.200 -0.261 0.000 1.065 34 S HN 0.400 nan 8.310 nan 0.000 0.510 38 R N -0.316 120.201 120.500 0.028 0.000 2.240 38 R HA 0.207 4.547 4.340 0.000 0.000 0.203 38 R C 1.168 177.583 176.300 0.191 0.000 1.011 38 R CA 0.698 56.854 56.100 0.093 0.000 1.007 38 R CB -0.273 30.077 30.300 0.084 0.000 0.911 38 R HN 0.381 nan 8.270 nan 0.000 0.468 39 K N 0.377 120.866 120.400 0.148 0.000 2.360 39 K HA 0.117 4.438 4.320 0.000 0.000 0.196 39 K C 0.500 177.238 176.600 0.231 0.000 1.049 39 K CA 0.463 56.876 56.287 0.211 0.000 1.049 39 K CB 1.043 33.621 32.500 0.130 0.000 0.881 39 K HN 0.259 nan 8.250 nan 0.000 0.542 40 T N -0.649 113.959 114.554 0.091 0.000 2.923 40 T HA 0.630 4.980 4.350 0.000 0.000 0.311 40 T C -0.432 174.183 174.700 -0.141 0.000 1.183 40 T CA -0.928 61.187 62.100 0.025 0.000 1.020 40 T CB 1.933 70.832 68.868 0.052 0.000 1.165 40 T HN -0.001 nan 8.240 nan 0.000 0.482 41 I N -0.974 119.479 120.570 -0.195 0.000 3.074 41 I HA 0.902 5.072 4.170 0.000 0.000 0.310 41 I C -1.193 174.864 176.117 -0.099 0.000 1.153 41 I CA -1.130 60.021 61.300 -0.249 0.000 0.993 41 I CB 1.215 38.923 38.000 -0.486 0.000 1.237 41 I HN 0.915 nan 8.210 nan 0.000 0.443 42 c N 2.016 120.568 118.600 -0.079 0.000 3.259 42 c HA 0.996 5.566 4.570 0.000 0.000 0.328 42 c C 0.365 174.476 174.090 0.034 0.000 1.425 42 c CA 0.122 56.447 56.329 -0.007 0.000 1.465 42 c CB 1.711 44.199 42.510 -0.036 0.000 1.890 42 c HN 1.152 nan 8.230 nan 0.000 0.450 43 A N -0.128 122.742 122.820 0.082 0.000 2.387 43 A HA 1.025 5.345 4.320 0.000 0.000 0.298 43 A C -0.308 177.338 177.584 0.104 0.000 1.165 43 A CA 0.195 52.319 52.037 0.144 0.000 0.814 43 A CB 1.357 20.479 19.000 0.202 0.000 1.357 43 A HN 1.655 nan 8.150 nan 0.000 0.443 44 G N -1.946 106.928 108.800 0.123 0.000 2.606 44 G HA2 0.751 4.712 3.960 0.000 0.000 0.300 44 G HA3 0.751 4.712 3.960 0.000 0.000 0.300 44 G C -1.225 173.738 174.900 0.104 0.000 1.360 44 G CA 0.181 45.344 45.100 0.106 0.000 0.783 44 G HN 1.896 nan 8.290 nan 0.000 0.484 45 A N -0.618 122.257 122.820 0.090 0.000 2.422 45 A HA 0.686 5.006 4.320 0.000 0.000 0.302 45 A C -1.290 176.347 177.584 0.089 0.000 1.041 45 A CA -0.594 51.472 52.037 0.048 0.000 0.708 45 A CB 1.831 20.727 19.000 -0.173 0.000 1.257 45 A HN 1.368 nan 8.150 nan 0.000 0.414 46 L N 4.104 125.383 121.223 0.094 0.000 2.342 46 L HA 0.397 4.737 4.340 0.000 0.000 0.285 46 L C 0.820 177.747 176.870 0.096 0.000 1.095 46 L CA 0.038 54.941 54.840 0.104 0.000 0.843 46 L CB 0.069 42.183 42.059 0.092 0.000 1.201 46 L HN 0.679 nan 8.230 nan 0.000 0.445 47 I N 2.039 122.698 120.570 0.148 0.000 3.883 47 I HA 0.652 4.822 4.170 0.000 0.000 0.326 47 I C 0.471 176.678 176.117 0.150 0.000 1.283 47 I CA 0.108 61.498 61.300 0.149 0.000 1.161 47 I CB -0.038 38.077 38.000 0.191 0.000 1.012 47 I HN 0.575 nan 8.210 nan 0.000 0.421 48 A N 0.664 123.593 122.820 0.183 0.000 2.586 48 A HA 0.402 4.722 4.320 0.000 0.000 0.291 48 A C 0.395 178.087 177.584 0.180 0.000 1.062 48 A CA -0.707 51.450 52.037 0.200 0.000 0.666 48 A CB 0.911 20.085 19.000 0.290 0.000 1.281 48 A HN 0.031 nan 8.150 nan 0.000 0.421 49 K N 0.235 120.722 120.400 0.146 0.000 2.074 49 K HA -0.172 4.148 4.320 0.000 0.000 0.209 49 K C 0.223 176.857 176.600 0.058 0.000 1.048 49 K CA 2.024 58.366 56.287 0.091 0.000 0.926 49 K CB -0.034 32.510 32.500 0.073 0.000 0.713 49 K HN 0.795 nan 8.250 nan 0.000 0.444 50 D N -1.781 118.654 120.400 0.059 0.000 2.670 50 D HA 0.042 4.682 4.640 0.000 0.000 0.255 50 D C -0.893 175.170 176.300 -0.396 0.000 1.286 50 D CA -0.331 53.584 54.000 -0.142 0.000 0.830 50 D CB -0.392 40.287 40.800 -0.201 0.000 1.065 50 D HN 0.053 nan 8.370 nan 0.000 0.486 51 W N 0.283 121.588 121.300 0.008 0.000 3.042 51 W HA 0.476 5.136 4.660 0.000 0.000 0.337 51 W C -1.059 175.476 176.519 0.028 0.000 1.086 51 W CA -0.862 56.487 57.345 0.006 0.000 1.236 51 W CB 2.112 31.556 29.460 -0.027 0.000 1.381 51 W HN -0.300 nan 8.180 nan 0.000 0.472 52 V N 4.958 125.020 119.914 0.246 0.000 2.495 52 V HA 0.424 4.544 4.120 0.000 0.000 0.298 52 V C -0.372 175.856 176.094 0.224 0.000 1.031 52 V CA -1.074 61.338 62.300 0.186 0.000 0.871 52 V CB 1.781 33.664 31.823 0.101 0.000 0.988 52 V HN 0.469 nan 8.190 nan 0.000 0.432 53 L N 4.219 125.571 121.223 0.216 0.000 2.282 53 L HA 0.688 5.028 4.340 0.000 0.000 0.288 53 L C 0.087 177.070 176.870 0.189 0.000 1.033 53 L CA 0.468 55.446 54.840 0.231 0.000 0.807 53 L CB 1.690 43.929 42.059 0.299 0.000 1.209 53 L HN 0.878 nan 8.230 nan 0.000 0.423 54 T N 2.808 117.454 114.554 0.153 0.000 2.618 54 T HA 0.690 5.040 4.350 0.000 0.000 0.286 54 T C -0.956 173.769 174.700 0.043 0.000 1.027 54 T CA -0.072 62.083 62.100 0.092 0.000 1.063 54 T CB 1.581 70.477 68.868 0.047 0.000 1.440 54 T HN 0.644 nan 8.240 nan 0.000 0.505 55 A N 0.342 123.134 122.820 -0.047 0.000 2.316 55 A HA 0.718 5.038 4.320 0.000 0.000 0.284 55 A C 1.407 178.862 177.584 -0.216 0.000 1.115 55 A CA 0.250 52.206 52.037 -0.136 0.000 0.812 55 A CB 0.282 19.117 19.000 -0.276 0.000 1.064 55 A HN 1.112 nan 8.150 nan 0.000 0.489 56 A N 0.920 123.579 122.820 -0.269 0.000 1.969 56 A HA -0.115 4.206 4.320 0.000 0.000 0.218 56 A C 1.722 179.108 177.584 -0.330 0.000 1.169 56 A CA 1.625 53.404 52.037 -0.430 0.000 0.635 56 A CB -0.914 17.474 19.000 -1.021 0.000 0.810 56 A HN 1.069 nan 8.150 nan 0.000 0.445 57 H N -2.061 116.920 119.070 -0.148 0.000 2.563 57 H HA 0.047 4.603 4.556 0.000 0.000 0.272 57 H C -0.119 175.229 175.328 0.034 0.000 1.005 57 H CA 0.636 56.708 56.048 0.040 0.000 1.171 57 H CB -0.806 29.048 29.762 0.153 0.000 1.351 57 H HN 0.308 nan 8.280 nan 0.000 0.602 58 c N 3.237 121.632 118.600 -0.341 0.000 2.383 58 c HA 0.162 4.733 4.570 0.000 0.000 0.350 58 c C 0.294 174.344 174.090 -0.065 0.000 1.173 58 c CA -0.442 55.773 56.329 -0.191 0.000 1.645 58 c CB -2.002 40.379 42.510 -0.216 0.000 2.221 58 c HN 0.550 nan 8.230 nan 0.000 0.528 59 N N 2.760 121.458 118.700 -0.004 0.000 2.497 59 N HA 0.447 5.188 4.740 0.000 0.000 0.271 59 N C -0.792 174.711 175.510 -0.010 0.000 1.142 59 N CA -0.577 52.477 53.050 0.006 0.000 0.965 59 N CB 0.670 39.176 38.487 0.032 0.000 1.077 59 N HN 0.397 nan 8.380 nan 0.000 0.462 60 L N 2.189 123.403 121.223 -0.015 0.000 2.334 60 L HA 0.489 4.829 4.340 0.000 0.000 0.273 60 L C 0.172 177.031 176.870 -0.018 0.000 1.013 60 L CA -0.507 54.319 54.840 -0.023 0.000 0.816 60 L CB 1.555 43.598 42.059 -0.028 0.000 1.278 60 L HN 0.739 nan 8.230 nan 0.000 0.431 61 N N -0.407 118.279 118.700 -0.023 0.000 3.550 61 N HA 0.402 5.142 4.740 0.000 0.000 0.345 61 N C 0.137 175.632 175.510 -0.025 0.000 1.647 61 N CA -0.734 52.305 53.050 -0.019 0.000 0.737 61 N CB 0.513 38.992 38.487 -0.013 0.000 2.178 61 N HN 0.078 nan 8.380 nan 0.000 0.638 62 K N 0.001 120.388 120.400 -0.021 0.000 2.155 62 K HA 0.073 4.393 4.320 0.000 0.000 0.203 62 K C 1.418 178.002 176.600 -0.028 0.000 1.052 62 K CA 0.989 57.262 56.287 -0.024 0.000 0.948 62 K CB -0.284 32.205 32.500 -0.018 0.000 0.728 62 K HN 0.480 nan 8.250 nan 0.000 0.448 63 R N 0.713 121.197 120.500 -0.027 0.000 2.275 63 R HA 0.083 4.423 4.340 0.000 0.000 0.199 63 R C 0.761 177.033 176.300 -0.048 0.000 0.989 63 R CA -0.009 56.072 56.100 -0.032 0.000 1.016 63 R CB 0.094 30.380 30.300 -0.024 0.000 0.918 63 R HN -0.046 nan 8.270 nan 0.000 0.473 64 S N 0.938 116.608 115.700 -0.050 0.000 2.589 64 S HA 0.138 4.608 4.470 0.000 0.000 0.265 64 S C -0.022 174.532 174.600 -0.076 0.000 1.342 64 S CA -0.134 58.026 58.200 -0.068 0.000 1.005 64 S CB 0.864 64.029 63.200 -0.059 0.000 0.909 64 S HN 0.139 nan 8.310 nan 0.000 0.555 65 Q N 0.188 119.929 119.800 -0.098 0.000 2.340 65 Q HA 0.437 4.777 4.340 0.000 0.000 0.276 65 Q C -1.779 174.152 176.000 -0.114 0.000 1.048 65 Q CA -0.600 55.142 55.803 -0.102 0.000 0.832 65 Q CB 2.284 30.953 28.738 -0.116 0.000 1.373 65 Q HN 0.418 nan 8.270 nan 0.000 0.409 66 V N 3.905 123.762 119.914 -0.096 0.000 2.275 66 V HA 0.312 4.432 4.120 0.000 0.000 0.272 66 V C -0.511 175.527 176.094 -0.094 0.000 1.028 66 V CA -0.532 61.715 62.300 -0.088 0.000 0.810 66 V CB 0.606 32.392 31.823 -0.061 0.000 1.043 66 V HN 0.552 nan 8.190 nan 0.000 0.453 67 I N 6.061 126.551 120.570 -0.133 0.000 2.385 67 I HA 0.536 4.706 4.170 0.000 0.000 0.294 67 I C 0.040 176.104 176.117 -0.089 0.000 0.988 67 I CA -0.582 60.639 61.300 -0.131 0.000 1.265 67 I CB 1.224 39.095 38.000 -0.215 0.000 1.388 67 I HN 0.343 nan 8.210 nan 0.000 0.480 68 L N 3.186 124.390 121.223 -0.033 0.000 2.301 68 L HA 0.697 5.037 4.340 0.000 0.000 0.264 68 L C 1.072 177.981 176.870 0.065 0.000 1.016 68 L CA -0.984 53.870 54.840 0.024 0.000 0.821 68 L CB 1.635 43.714 42.059 0.033 0.000 1.346 68 L HN 0.818 nan 8.230 nan 0.000 0.429 69 G N 0.660 109.539 108.800 0.132 0.000 2.203 69 G HA2 -0.205 3.755 3.960 0.000 0.000 0.263 69 G HA3 -0.205 3.755 3.960 0.000 0.000 0.263 69 G C 0.161 175.239 174.900 0.297 0.000 1.012 69 G CA 0.407 45.639 45.100 0.219 0.000 0.749 69 G HN 0.937 nan 8.290 nan 0.000 0.512 70 A N -1.594 121.357 122.820 0.219 0.000 2.269 70 A HA 0.860 5.180 4.320 0.000 0.000 0.319 70 A C 0.533 178.295 177.584 0.296 0.000 1.110 70 A CA 0.739 52.895 52.037 0.198 0.000 0.847 70 A CB 1.135 20.120 19.000 -0.025 0.000 1.161 70 A HN 0.943 nan 8.150 nan 0.000 0.497 71 H N -0.259 118.884 119.070 0.122 0.000 2.089 71 H HA 0.279 4.835 4.556 0.000 0.000 0.206 71 H C 0.715 176.266 175.328 0.370 0.000 0.872 71 H CA 1.045 57.165 56.048 0.121 0.000 0.979 71 H CB 0.162 29.790 29.762 -0.225 0.000 1.266 71 H HN 0.666 nan 8.280 nan 0.000 0.389 72 S N -0.068 115.736 115.700 0.173 0.000 2.578 72 S HA 0.326 4.796 4.470 0.000 0.000 0.283 72 S C 1.359 175.961 174.600 0.004 0.000 1.195 72 S CA -0.565 57.696 58.200 0.102 0.000 1.050 72 S CB 0.520 63.780 63.200 0.101 0.000 1.012 72 S HN 0.374 nan 8.310 nan 0.000 0.511 73 I N 2.852 123.403 120.570 -0.032 0.000 2.277 73 I HA -0.071 4.099 4.170 0.000 0.000 0.243 73 I C 2.647 178.727 176.117 -0.062 0.000 1.094 73 I CA 1.413 62.617 61.300 -0.160 0.000 1.393 73 I CB -0.692 37.226 38.000 -0.137 0.000 1.078 73 I HN 0.860 nan 8.210 nan 0.000 0.417 74 T N -1.317 113.253 114.554 0.027 0.000 2.939 74 T HA 0.051 4.401 4.350 0.000 0.000 0.254 74 T C 1.277 175.992 174.700 0.025 0.000 1.041 74 T CA -0.084 62.038 62.100 0.036 0.000 1.142 74 T CB -0.224 68.688 68.868 0.073 0.000 0.874 74 T HN 0.081 nan 8.240 nan 0.000 0.452 75 R N 2.381 122.904 120.500 0.038 0.000 2.585 75 R HA 0.160 4.501 4.340 0.000 0.000 0.275 75 R C -0.255 176.061 176.300 0.028 0.000 1.018 75 R CA 0.169 56.293 56.100 0.039 0.000 1.072 75 R CB 0.283 30.619 30.300 0.061 0.000 0.953 75 R HN 0.596 nan 8.270 nan 0.000 0.419 76 E N 2.921 123.133 120.200 0.019 0.000 2.299 76 E HA -0.001 4.349 4.350 0.000 0.000 0.272 76 E C -0.553 176.057 176.600 0.016 0.000 1.043 76 E CA 0.354 56.760 56.400 0.009 0.000 0.895 76 E CB 0.737 30.439 29.700 0.002 0.000 1.011 76 E HN 0.400 nan 8.360 nan 0.000 0.432 77 E N 4.248 124.457 120.200 0.015 0.000 2.224 77 E HA 0.132 4.482 4.350 0.000 0.000 0.265 77 E C -1.817 174.771 176.600 -0.019 0.000 0.878 77 E CA -1.936 54.474 56.400 0.018 0.000 0.759 77 E CB 1.750 31.500 29.700 0.083 0.000 1.164 77 E HN 0.344 nan 8.360 nan 0.000 0.414 78 P HA -0.185 nan 4.420 nan 0.000 0.222 78 P C 1.188 178.435 177.300 -0.089 0.000 1.147 78 P CA 1.278 64.335 63.100 -0.070 0.000 0.790 78 P CB 0.099 31.747 31.700 -0.088 0.000 0.780 79 T N -3.801 110.669 114.554 -0.139 0.000 3.088 79 T HA 0.056 4.407 4.350 0.000 0.000 0.259 79 T C 0.927 175.619 174.700 -0.014 0.000 1.122 79 T CA 0.030 62.046 62.100 -0.141 0.000 1.095 79 T CB -0.397 68.255 68.868 -0.360 0.000 0.930 79 T HN 0.104 nan 8.240 nan 0.000 0.508 80 K N 1.655 122.060 120.400 0.007 0.000 2.355 80 K HA 0.261 4.581 4.320 0.000 0.000 0.270 80 K C -0.213 176.388 176.600 0.001 0.000 1.003 80 K CA 0.160 56.458 56.287 0.018 0.000 0.957 80 K CB 0.421 32.920 32.500 -0.001 0.000 0.939 80 K HN 0.399 nan 8.250 nan 0.000 0.482 81 Q N 2.337 122.137 119.800 -0.001 0.000 2.337 81 Q HA 0.313 4.653 4.340 0.000 0.000 0.264 81 Q C -0.877 175.107 176.000 -0.027 0.000 1.007 81 Q CA -0.261 55.537 55.803 -0.009 0.000 0.727 81 Q CB 1.449 30.191 28.738 0.006 0.000 1.256 81 Q HN 0.470 nan 8.270 nan 0.000 0.467 82 I N 4.039 124.587 120.570 -0.037 0.000 2.308 82 I HA 0.193 4.363 4.170 0.000 0.000 0.293 82 I C -0.140 175.950 176.117 -0.045 0.000 1.078 82 I CA -0.078 61.192 61.300 -0.051 0.000 1.292 82 I CB 0.256 38.224 38.000 -0.055 0.000 1.423 82 I HN 0.416 nan 8.210 nan 0.000 0.493 83 M N 6.878 126.449 119.600 -0.049 0.000 2.573 83 M HA 0.562 5.042 4.480 0.000 0.000 0.309 83 M C -0.384 175.882 176.300 -0.056 0.000 1.202 83 M CA -0.709 54.561 55.300 -0.049 0.000 0.975 83 M CB 1.629 34.201 32.600 -0.048 0.000 1.600 83 M HN 0.332 nan 8.290 nan 0.000 0.479 84 L N 0.404 121.592 121.223 -0.059 0.000 2.330 84 L HA 0.641 4.981 4.340 0.000 0.000 0.271 84 L C -0.571 176.254 176.870 -0.074 0.000 1.013 84 L CA -1.085 53.719 54.840 -0.060 0.000 0.816 84 L CB 1.963 43.990 42.059 -0.053 0.000 1.287 84 L HN 0.304 nan 8.230 nan 0.000 0.435 85 V N 1.779 121.652 119.914 -0.069 0.000 2.348 85 V HA 0.130 4.250 4.120 0.000 0.000 0.270 85 V C 0.970 177.019 176.094 -0.076 0.000 1.037 85 V CA -0.390 61.863 62.300 -0.078 0.000 0.872 85 V CB 0.949 32.739 31.823 -0.057 0.000 1.002 85 V HN 0.775 nan 8.190 nan 0.000 0.464 86 K N 4.376 124.718 120.400 -0.097 0.000 2.001 86 K HA 0.005 4.325 4.320 0.000 0.000 0.208 86 K C 0.798 177.361 176.600 -0.062 0.000 1.048 86 K CA 1.247 57.488 56.287 -0.077 0.000 0.932 86 K CB 0.223 32.668 32.500 -0.091 0.000 0.715 86 K HN 0.582 nan 8.250 nan 0.000 0.437 87 K N 0.653 121.016 120.400 -0.061 0.000 2.543 87 K HA 0.138 4.458 4.320 0.000 0.000 0.255 87 K C -1.737 174.821 176.600 -0.070 0.000 0.934 87 K CA -0.518 55.714 56.287 -0.090 0.000 0.810 87 K CB 1.948 34.380 32.500 -0.114 0.000 1.315 87 K HN 0.004 nan 8.250 nan 0.000 0.433 88 E N 2.962 123.084 120.200 -0.129 0.000 2.227 88 E HA 0.227 4.577 4.350 0.000 0.000 0.282 88 E C -1.078 175.443 176.600 -0.132 0.000 1.015 88 E CA -0.425 55.961 56.400 -0.022 0.000 0.823 88 E CB 0.932 30.627 29.700 -0.009 0.000 1.081 88 E HN 0.300 nan 8.360 nan 0.000 0.396 89 F N 4.340 124.416 119.950 0.211 0.000 2.366 89 F HA 0.236 4.763 4.527 0.000 0.000 0.357 89 F C -2.015 174.039 175.800 0.424 0.000 1.107 89 F CA -2.109 56.075 58.000 0.306 0.000 1.208 89 F CB 1.143 40.336 39.000 0.321 0.000 1.464 89 F HN 0.178 nan 8.300 nan 0.000 0.501 90 P HA -0.018 nan 4.420 nan 0.000 0.279 90 P C -0.688 176.785 177.300 0.288 0.000 1.239 90 P CA -0.263 63.002 63.100 0.275 0.000 0.789 90 P CB 0.964 32.719 31.700 0.092 0.000 0.933 91 Y N 7.163 127.349 120.300 -0.189 0.000 2.729 91 Y HA -0.032 4.519 4.550 0.000 0.000 0.331 91 Y C -0.901 174.802 175.900 -0.329 0.000 1.208 91 Y CA -1.313 56.289 58.100 -0.830 0.000 1.521 91 Y CB -0.193 37.706 38.460 -0.936 0.000 1.233 91 Y HN 0.371 nan 8.280 nan 0.000 0.539 92 P HA -0.205 nan 4.420 nan 0.000 0.215 92 P C 0.703 177.742 177.300 -0.435 0.000 1.153 92 P CA 1.590 64.456 63.100 -0.390 0.000 0.853 92 P CB -0.073 31.450 31.700 -0.295 0.000 0.788 93 C N -0.581 118.197 119.300 -0.870 0.000 2.313 93 C HA 0.158 4.618 4.460 0.000 0.000 0.369 93 C C 1.093 176.058 174.990 -0.042 0.000 1.303 93 C CA -0.901 57.861 59.018 -0.426 0.000 1.666 93 C CB -3.144 24.361 27.740 -0.392 0.000 1.793 93 C HN 0.226 nan 8.230 nan 0.000 0.590 94 Y N 1.545 121.780 120.300 -0.108 0.000 2.442 94 Y HA 0.223 4.773 4.550 0.000 0.000 0.330 94 Y C 0.324 176.234 175.900 0.017 0.000 1.129 94 Y CA 0.204 58.333 58.100 0.049 0.000 1.365 94 Y CB 0.296 38.782 38.460 0.044 0.000 1.233 94 Y HN 0.226 nan 8.280 nan 0.000 0.529 95 D N 9.022 129.206 120.400 -0.360 0.000 2.462 95 D HA 0.201 4.841 4.640 0.000 0.000 0.249 95 D C -1.952 173.922 176.300 -0.710 0.000 1.117 95 D CA -2.248 51.496 54.000 -0.427 0.000 0.900 95 D CB 1.415 42.113 40.800 -0.169 0.000 1.039 95 D HN 0.423 nan 8.370 nan 0.000 0.516 96 P HA -0.097 nan 4.420 nan 0.000 0.229 96 P C 0.942 178.053 177.300 -0.315 0.000 1.150 96 P CA 0.387 63.063 63.100 -0.706 0.000 0.765 96 P CB 0.372 31.810 31.700 -0.437 0.000 0.783 97 A N 0.398 123.055 122.820 -0.271 0.000 1.970 97 A HA -0.031 4.290 4.320 0.000 0.000 0.216 97 A C 1.975 179.450 177.584 -0.182 0.000 1.170 97 A CA 2.021 53.950 52.037 -0.181 0.000 0.645 97 A CB -1.050 17.866 19.000 -0.140 0.000 0.816 97 A HN 0.375 nan 8.150 nan 0.000 0.447 98 T N -6.023 108.419 114.554 -0.186 0.000 3.087 98 T HA 0.254 4.604 4.350 0.000 0.000 0.283 98 T C 0.455 175.067 174.700 -0.146 0.000 0.956 98 T CA 0.132 62.126 62.100 -0.176 0.000 0.894 98 T CB 0.142 68.954 68.868 -0.094 0.000 1.160 98 T HN 0.375 nan 8.240 nan 0.000 0.532 99 R N 1.074 121.511 120.500 -0.105 0.000 3.531 99 R HA -0.131 4.209 4.340 0.000 0.000 0.280 99 R C -0.252 176.183 176.300 0.225 0.000 1.130 99 R CA 0.792 56.964 56.100 0.120 0.000 0.757 99 R CB -2.298 28.081 30.300 0.132 0.000 1.218 99 R HN 0.816 nan 8.270 nan 0.000 0.454 100 E N 0.605 120.881 120.200 0.127 0.000 2.289 100 E HA 0.317 4.668 4.350 0.000 0.000 0.278 100 E C 1.027 177.776 176.600 0.249 0.000 1.032 100 E CA 0.684 57.181 56.400 0.161 0.000 0.854 100 E CB 0.624 30.384 29.700 0.099 0.000 1.046 100 E HN 0.348 nan 8.360 nan 0.000 0.409 101 G N 4.593 113.502 108.800 0.182 0.000 2.273 101 G HA2 -0.270 3.691 3.960 0.000 0.000 0.280 101 G HA3 -0.270 3.691 3.960 0.000 0.000 0.280 101 G C 0.121 175.084 174.900 0.106 0.000 1.047 101 G CA 0.438 45.557 45.100 0.032 0.000 0.869 101 G HN 0.725 nan 8.290 nan 0.000 0.502 102 D N 0.134 120.617 120.400 0.139 0.000 2.848 102 D HA 0.267 4.907 4.640 0.000 0.000 0.232 102 D C 0.774 177.010 176.300 -0.105 0.000 1.107 102 D CA 0.194 54.251 54.000 0.095 0.000 1.020 102 D CB -0.544 40.429 40.800 0.289 0.000 1.148 102 D HN 0.484 nan 8.370 nan 0.000 0.453 103 L N 1.188 122.292 121.223 -0.198 0.000 2.341 103 L HA 0.474 4.815 4.340 0.000 0.000 0.278 103 L C 0.170 177.058 176.870 0.030 0.000 1.005 103 L CA -0.822 53.950 54.840 -0.114 0.000 0.818 103 L CB 2.094 44.017 42.059 -0.226 0.000 1.259 103 L HN -0.174 nan 8.230 nan 0.000 0.418 104 K N 2.978 123.456 120.400 0.131 0.000 2.378 104 K HA 0.589 4.909 4.320 0.000 0.000 0.252 104 K C -1.796 174.999 176.600 0.325 0.000 0.931 104 K CA -0.778 55.652 56.287 0.238 0.000 0.794 104 K CB 2.213 34.761 32.500 0.081 0.000 1.181 104 K HN 0.310 nan 8.250 nan 0.000 0.425 105 L N 4.833 126.327 121.223 0.451 0.000 2.317 105 L HA 0.502 4.842 4.340 0.000 0.000 0.281 105 L C -1.154 175.988 176.870 0.453 0.000 1.024 105 L CA -0.562 54.531 54.840 0.423 0.000 0.810 105 L CB 1.437 43.684 42.059 0.314 0.000 1.240 105 L HN 0.582 nan 8.230 nan 0.000 0.427 106 L N 4.243 125.675 121.223 0.349 0.000 2.342 106 L HA 0.475 4.815 4.340 0.000 0.000 0.276 106 L C -0.268 176.550 176.870 -0.087 0.000 0.997 106 L CA -0.472 54.464 54.840 0.160 0.000 0.838 106 L CB 1.599 43.706 42.059 0.079 0.000 1.224 106 L HN 0.599 nan 8.230 nan 0.000 0.416 107 Q N 3.950 123.516 119.800 -0.391 0.000 2.279 107 Q HA 0.496 4.836 4.340 0.000 0.000 0.256 107 Q C -1.118 174.578 176.000 -0.507 0.000 0.937 107 Q CA -0.529 54.623 55.803 -1.086 0.000 0.933 107 Q CB 1.227 29.262 28.738 -1.172 0.000 1.189 107 Q HN 0.587 nan 8.270 nan 0.000 0.417 108 L N 2.965 123.903 121.223 -0.475 0.000 2.375 108 L HA 0.224 4.564 4.340 0.000 0.000 0.271 108 L C 1.774 178.522 176.870 -0.202 0.000 1.107 108 L CA -0.339 54.353 54.840 -0.248 0.000 0.806 108 L CB 1.203 43.156 42.059 -0.177 0.000 1.146 108 L HN 0.891 nan 8.230 nan 0.000 0.447 109 T N -1.874 112.603 114.554 -0.128 0.000 2.821 109 T HA -0.096 4.254 4.350 0.000 0.000 0.267 109 T C 0.618 175.272 174.700 -0.078 0.000 1.046 109 T CA 0.783 62.827 62.100 -0.093 0.000 1.139 109 T CB 0.070 68.899 68.868 -0.065 0.000 0.871 109 T HN 0.480 nan 8.240 nan 0.000 0.454 110 E N 0.168 120.325 120.200 -0.072 0.000 2.256 110 E HA 0.510 4.860 4.350 0.000 0.000 0.267 110 E C -1.061 175.509 176.600 -0.050 0.000 0.892 110 E CA -0.813 55.557 56.400 -0.050 0.000 0.775 110 E CB 1.660 31.339 29.700 -0.035 0.000 1.207 110 E HN 0.223 nan 8.360 nan 0.000 0.420 111 K N 1.204 121.586 120.400 -0.030 0.000 2.382 111 K HA 0.431 4.751 4.320 0.000 0.000 0.275 111 K C -0.246 176.351 176.600 -0.005 0.000 1.009 111 K CA -0.198 56.081 56.287 -0.015 0.000 0.970 111 K CB 0.848 33.352 32.500 0.007 0.000 0.934 111 K HN 0.571 nan 8.250 nan 0.000 0.479 112 A N 3.028 125.851 122.820 0.005 0.000 2.346 112 A HA 0.104 4.424 4.320 0.000 0.000 0.252 112 A C -0.414 177.182 177.584 0.021 0.000 1.089 112 A CA -0.104 51.941 52.037 0.013 0.000 0.797 112 A CB 0.221 19.236 19.000 0.024 0.000 1.047 112 A HN 0.666 nan 8.150 nan 0.000 0.494 113 K N 1.648 122.062 120.400 0.024 0.000 2.257 113 K HA 0.281 4.601 4.320 0.000 0.000 0.270 113 K C -0.760 175.860 176.600 0.033 0.000 1.098 113 K CA -0.326 55.977 56.287 0.026 0.000 0.943 113 K CB 0.539 33.053 32.500 0.025 0.000 1.316 113 K HN 0.460 nan 8.250 nan 0.000 0.447 114 I N 4.344 124.932 120.570 0.029 0.000 2.664 114 I HA -0.087 4.084 4.170 0.000 0.000 0.284 114 I C 0.343 176.467 176.117 0.012 0.000 1.154 114 I CA 0.490 61.805 61.300 0.025 0.000 1.402 114 I CB -1.315 36.701 38.000 0.027 0.000 1.395 114 I HN 0.736 nan 8.210 nan 0.000 0.545 115 N N 4.773 123.473 118.700 -0.001 0.000 3.243 115 N HA 0.241 4.981 4.740 0.000 0.000 0.280 115 N C 0.331 175.760 175.510 -0.135 0.000 1.545 115 N CA -0.932 52.092 53.050 -0.045 0.000 0.854 115 N CB 0.862 39.350 38.487 0.001 0.000 1.612 115 N HN 0.264 nan 8.380 nan 0.000 0.577 116 K N -0.957 119.250 120.400 -0.320 0.000 2.113 116 K HA -0.158 4.162 4.320 0.000 0.000 0.208 116 K C 0.320 176.607 176.600 -0.523 0.000 1.047 116 K CA 1.703 57.679 56.287 -0.518 0.000 0.928 116 K CB -0.327 31.664 32.500 -0.849 0.000 0.716 116 K HN 0.619 nan 8.250 nan 0.000 0.446 117 Y N -0.727 119.568 120.300 -0.007 0.000 2.466 117 Y HA 0.202 4.752 4.550 0.000 0.000 0.272 117 Y C -0.090 175.836 175.900 0.043 0.000 1.169 117 Y CA -0.592 57.515 58.100 0.011 0.000 1.285 117 Y CB 0.959 39.370 38.460 -0.081 0.000 1.078 117 Y HN -0.251 nan 8.280 nan 0.000 0.523 118 V N 1.380 121.353 119.914 0.099 0.000 2.498 118 V HA 0.333 4.453 4.120 0.000 0.000 0.283 118 V C -0.265 175.859 176.094 0.051 0.000 1.015 118 V CA -0.610 61.744 62.300 0.089 0.000 0.867 118 V CB 1.318 33.196 31.823 0.091 0.000 1.025 118 V HN 0.295 nan 8.190 nan 0.000 0.441 119 T N 2.285 116.873 114.554 0.057 0.000 2.907 119 T HA 0.808 5.159 4.350 0.000 0.000 0.290 119 T C -0.455 174.271 174.700 0.043 0.000 1.066 119 T CA -0.777 61.346 62.100 0.039 0.000 1.012 119 T CB 2.063 70.950 68.868 0.032 0.000 1.184 119 T HN 0.216 nan 8.240 nan 0.000 0.522 120 I N 1.179 121.733 120.570 -0.026 0.000 2.499 120 I HA 0.430 4.600 4.170 0.000 0.000 0.296 120 I C -0.600 175.363 176.117 -0.257 0.000 0.992 120 I CA -1.102 60.149 61.300 -0.081 0.000 1.297 120 I CB 1.491 39.452 38.000 -0.065 0.000 1.410 120 I HN 0.465 nan 8.210 nan 0.000 0.507 121 L N 6.357 127.453 121.223 -0.210 0.000 2.265 121 L HA 0.380 4.720 4.340 0.000 0.000 0.289 121 L C -0.303 176.468 176.870 -0.165 0.000 1.033 121 L CA -0.163 54.474 54.840 -0.339 0.000 0.814 121 L CB 0.230 42.004 42.059 -0.475 0.000 1.203 121 L HN 0.408 nan 8.230 nan 0.000 0.423 122 H N 5.312 124.389 119.070 0.012 0.000 2.652 122 H HA 0.254 4.810 4.556 0.000 0.000 0.349 122 H C -0.003 175.411 175.328 0.142 0.000 1.099 122 H CA -0.349 55.736 56.048 0.062 0.000 1.417 122 H CB 0.912 30.686 29.762 0.020 0.000 1.457 122 H HN 0.590 nan 8.280 nan 0.000 0.568 123 L N 3.985 125.355 121.223 0.245 0.000 2.473 123 L HA 0.126 4.466 4.340 0.000 0.000 0.268 123 L C -1.609 175.291 176.870 0.050 0.000 1.215 123 L CA -1.699 53.208 54.840 0.112 0.000 0.823 123 L CB -0.127 41.938 42.059 0.010 0.000 1.099 123 L HN 0.397 nan 8.230 nan 0.000 0.483 124 P HA 0.075 nan 4.420 nan 0.000 0.269 124 P C -0.180 177.101 177.300 -0.032 0.000 1.209 124 P CA -0.159 62.921 63.100 -0.033 0.000 0.776 124 P CB 0.615 32.264 31.700 -0.085 0.000 0.876 125 K N 1.294 121.680 120.400 -0.023 0.000 2.001 125 K HA -0.091 4.229 4.320 0.000 0.000 0.208 125 K C 0.914 177.493 176.600 -0.034 0.000 1.048 125 K CA 1.320 57.590 56.287 -0.029 0.000 0.932 125 K CB -0.018 32.467 32.500 -0.025 0.000 0.715 125 K HN 0.378 nan 8.250 nan 0.000 0.437 126 K N -0.248 120.132 120.400 -0.033 0.000 2.267 126 K HA 0.224 4.544 4.320 0.000 0.000 0.246 126 K C -0.209 176.366 176.600 -0.042 0.000 0.954 126 K CA -0.464 55.802 56.287 -0.035 0.000 0.824 126 K CB 1.921 34.404 32.500 -0.028 0.000 1.167 126 K HN 0.124 nan 8.250 nan 0.000 0.431 127 G N 2.608 111.382 108.800 -0.043 0.000 3.471 127 G HA2 0.012 3.972 3.960 0.000 0.000 0.254 127 G HA3 0.012 3.972 3.960 0.000 0.000 0.254 127 G C -0.379 174.492 174.900 -0.049 0.000 1.199 127 G CA -0.212 44.857 45.100 -0.052 0.000 1.683 127 G HN 0.581 nan 8.290 nan 0.000 0.625 128 D N 0.369 120.744 120.400 -0.041 0.000 2.400 128 D HA 0.165 4.806 4.640 0.000 0.000 0.238 128 D C 0.208 176.488 176.300 -0.033 0.000 1.157 128 D CA 0.075 54.055 54.000 -0.034 0.000 0.889 128 D CB 1.261 42.045 40.800 -0.028 0.000 1.199 128 D HN 0.223 nan 8.370 nan 0.000 0.436 129 D N -0.194 120.189 120.400 -0.028 0.000 2.253 129 D HA 0.227 4.867 4.640 0.000 0.000 0.249 129 D C -0.950 175.339 176.300 -0.019 0.000 1.049 129 D CA -0.536 53.450 54.000 -0.023 0.000 0.929 129 D CB 1.084 41.872 40.800 -0.020 0.000 1.176 129 D HN -0.084 nan 8.370 nan 0.000 0.437 130 V N 3.394 123.298 119.914 -0.017 0.000 2.432 130 V HA 0.188 4.308 4.120 0.000 0.000 0.275 130 V C 0.780 176.866 176.094 -0.014 0.000 1.043 130 V CA -0.770 61.520 62.300 -0.018 0.000 0.925 130 V CB 0.917 32.727 31.823 -0.022 0.000 0.985 130 V HN 0.484 nan 8.190 nan 0.000 0.466 131 K N 5.746 126.138 120.400 -0.013 0.000 2.448 131 K HA 0.166 4.486 4.320 0.000 0.000 0.278 131 K C -2.389 174.205 176.600 -0.010 0.000 1.009 131 K CA -1.286 54.995 56.287 -0.011 0.000 0.995 131 K CB 0.601 33.095 32.500 -0.010 0.000 0.917 131 K HN 0.388 nan 8.250 nan 0.000 0.481 132 P HA -0.035 nan 4.420 nan 0.000 0.266 132 P C 0.162 177.459 177.300 -0.005 0.000 1.195 132 P CA 0.873 63.969 63.100 -0.007 0.000 0.768 132 P CB 0.651 32.347 31.700 -0.006 0.000 0.838 133 G N 1.190 109.988 108.800 -0.004 0.000 2.176 133 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 133 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 133 G C 0.340 175.236 174.900 -0.005 0.000 0.979 133 G CA 0.078 45.177 45.100 -0.002 0.000 0.641 133 G HN 0.596 nan 8.290 nan 0.000 0.530 134 T N 2.282 116.830 114.554 -0.010 0.000 2.919 134 T HA 0.528 4.878 4.350 0.000 0.000 0.302 134 T C 0.927 175.616 174.700 -0.018 0.000 1.031 134 T CA 0.202 62.293 62.100 -0.014 0.000 1.127 134 T CB 0.842 69.699 68.868 -0.019 0.000 0.952 134 T HN 0.288 nan 8.240 nan 0.000 0.540 135 M N 2.724 122.315 119.600 -0.016 0.000 2.211 135 M HA 0.365 4.846 4.480 0.000 0.000 0.356 135 M C -0.437 175.845 176.300 -0.029 0.000 1.216 135 M CA -0.295 54.994 55.300 -0.018 0.000 1.134 135 M CB 0.314 32.908 32.600 -0.011 0.000 1.564 135 M HN 0.636 nan 8.290 nan 0.000 0.463 136 c N 1.204 119.779 118.600 -0.041 0.000 3.236 136 c HA 0.715 5.285 4.570 0.000 0.000 0.312 136 c C -0.719 173.337 174.090 -0.056 0.000 1.374 136 c CA -0.880 55.412 56.329 -0.062 0.000 1.455 136 c CB 2.336 44.777 42.510 -0.115 0.000 1.834 136 c HN 0.911 nan 8.230 nan 0.000 0.460 137 Q N 0.008 119.773 119.800 -0.058 0.000 2.495 137 Q HA 0.936 5.276 4.340 0.000 0.000 0.287 137 Q C -1.980 173.998 176.000 -0.037 0.000 1.078 137 Q CA -0.734 55.048 55.803 -0.034 0.000 0.793 137 Q CB 2.101 30.834 28.738 -0.007 0.000 1.459 137 Q HN 0.485 nan 8.270 nan 0.000 0.422 138 V N -0.109 119.801 119.914 -0.007 0.000 2.752 138 V HA 0.750 4.870 4.120 0.000 0.000 0.302 138 V C -0.990 175.107 176.094 0.005 0.000 1.133 138 V CA -0.460 61.855 62.300 0.024 0.000 0.919 138 V CB 1.308 33.182 31.823 0.086 0.000 1.026 138 V HN 1.000 nan 8.190 nan 0.000 0.429 139 A N 2.778 125.584 122.820 -0.023 0.000 2.288 139 A HA 1.094 5.414 4.320 0.000 0.000 0.328 139 A C 0.299 177.799 177.584 -0.139 0.000 1.123 139 A CA -0.065 51.895 52.037 -0.128 0.000 0.861 139 A CB 1.885 20.759 19.000 -0.210 0.000 1.272 139 A HN 2.001 nan 8.150 nan 0.000 0.490 140 G N -1.806 106.817 108.800 -0.295 0.000 2.328 140 G HA2 0.388 4.348 3.960 0.000 0.000 0.295 140 G HA3 0.388 4.348 3.960 0.000 0.000 0.295 140 G C -0.918 173.798 174.900 -0.306 0.000 1.413 140 G CA -0.567 44.421 45.100 -0.187 0.000 0.817 140 G HN 0.698 nan 8.290 nan 0.000 0.546 141 W N 1.182 122.484 121.300 0.003 0.000 2.926 141 W HA 0.384 5.044 4.660 0.000 0.000 0.419 141 W C 1.069 177.644 176.519 0.093 0.000 0.993 141 W CA -0.150 57.205 57.345 0.016 0.000 2.025 141 W CB 1.060 30.499 29.460 -0.035 0.000 1.152 141 W HN 0.839 nan 8.180 nan 0.000 0.659 142 G N 1.682 110.623 108.800 0.235 0.000 2.631 142 G HA2 0.213 4.173 3.960 0.000 0.000 0.271 142 G HA3 0.213 4.173 3.960 0.000 0.000 0.271 142 G C 0.405 175.435 174.900 0.216 0.000 1.302 142 G CA -0.622 44.616 45.100 0.230 0.000 1.002 142 G HN 0.144 nan 8.290 nan 0.000 0.519 143 R N -1.487 119.129 120.500 0.193 0.000 2.707 143 R HA 0.472 4.812 4.340 0.000 0.000 0.270 143 R C 0.272 176.629 176.300 0.096 0.000 1.083 143 R CA 0.105 56.286 56.100 0.136 0.000 1.182 143 R CB 0.061 30.423 30.300 0.105 0.000 1.084 143 R HN 0.581 nan 8.270 nan 0.000 0.528 144 T N -3.454 111.145 114.554 0.076 0.000 2.718 144 T HA 0.095 4.445 4.350 0.000 0.000 0.267 144 T C 0.806 175.558 174.700 0.087 0.000 0.957 144 T CA -0.768 61.381 62.100 0.081 0.000 1.025 144 T CB 0.971 69.886 68.868 0.077 0.000 1.355 144 T HN 0.733 nan 8.240 nan 0.000 0.572 145 H N 0.491 119.573 119.070 0.020 0.000 2.524 145 H HA 0.131 4.687 4.556 0.000 0.000 0.282 145 H C 0.809 176.141 175.328 0.008 0.000 1.016 145 H CA 0.667 56.724 56.048 0.015 0.000 1.270 145 H CB -0.137 29.632 29.762 0.013 0.000 1.394 145 H HN 0.383 nan 8.280 nan 0.000 0.568 146 N N 0.144 118.943 118.700 0.165 0.000 2.440 146 N HA -0.044 4.697 4.740 0.000 0.000 0.264 146 N C 0.320 175.855 175.510 0.042 0.000 1.328 146 N CA -0.109 53.003 53.050 0.103 0.000 0.882 146 N CB -0.618 37.905 38.487 0.061 0.000 1.122 146 N HN -0.022 nan 8.380 nan 0.000 0.422 147 S N 0.371 116.078 115.700 0.011 0.000 2.554 147 S HA 0.083 4.553 4.470 0.000 0.000 0.290 147 S C 1.273 175.851 174.600 -0.036 0.000 1.309 147 S CA -0.016 58.168 58.200 -0.026 0.000 1.047 147 S CB 0.683 63.850 63.200 -0.056 0.000 0.828 147 S HN 0.567 nan 8.310 nan 0.000 0.509 148 A N 2.797 125.585 122.820 -0.055 0.000 1.969 148 A HA 0.045 4.365 4.320 0.000 0.000 0.218 148 A C 1.595 179.133 177.584 -0.076 0.000 1.169 148 A CA 1.008 53.014 52.037 -0.050 0.000 0.635 148 A CB -0.408 18.562 19.000 -0.049 0.000 0.810 148 A HN 0.665 nan 8.150 nan 0.000 0.445 152 S N 0.431 116.372 115.700 0.402 0.000 2.554 152 S HA 0.183 4.653 4.470 0.000 0.000 0.278 152 S C 0.354 175.186 174.600 0.387 0.000 1.242 152 S CA 0.338 58.700 58.200 0.269 0.000 1.051 152 S CB 1.384 64.674 63.200 0.149 0.000 0.986 152 S HN 0.420 nan 8.310 nan 0.000 0.502 153 D N 2.483 123.044 120.400 0.269 0.000 2.103 153 D HA -0.013 4.627 4.640 0.000 0.000 0.199 153 D C 0.839 177.298 176.300 0.265 0.000 0.978 153 D CA 1.356 55.518 54.000 0.269 0.000 0.829 153 D CB 0.002 40.897 40.800 0.157 0.000 0.981 153 D HN 0.678 nan 8.370 nan 0.000 0.464 154 T N -0.969 113.625 114.554 0.067 0.000 2.907 154 T HA 0.310 4.660 4.350 0.000 0.000 0.284 154 T C 0.474 174.903 174.700 -0.452 0.000 1.004 154 T CA -0.961 60.981 62.100 -0.263 0.000 1.063 154 T CB 1.143 69.798 68.868 -0.355 0.000 0.992 154 T HN 0.103 nan 8.240 nan 0.000 0.483 155 L N 2.657 123.373 121.223 -0.845 0.000 2.559 155 L HA 0.217 4.558 4.340 0.000 0.000 0.282 155 L C 0.537 177.066 176.870 -0.569 0.000 1.232 155 L CA 0.268 54.428 54.840 -1.133 0.000 0.885 155 L CB 0.219 41.739 42.059 -0.897 0.000 1.131 155 L HN 0.776 nan 8.230 nan 0.000 0.498 156 R N 3.524 123.719 120.500 -0.509 0.000 2.837 156 R HA 0.540 4.880 4.340 0.000 0.000 0.271 156 R C -1.394 174.781 176.300 -0.207 0.000 0.993 156 R CA -0.847 55.105 56.100 -0.247 0.000 0.931 156 R CB 2.367 32.577 30.300 -0.150 0.000 1.206 156 R HN 0.547 nan 8.270 nan 0.000 0.474 157 E N 1.477 121.607 120.200 -0.117 0.000 2.321 157 E HA 0.375 4.725 4.350 0.000 0.000 0.278 157 E C -1.883 174.697 176.600 -0.033 0.000 0.902 157 E CA -0.693 55.660 56.400 -0.077 0.000 0.758 157 E CB 2.754 32.407 29.700 -0.079 0.000 1.213 157 E HN 0.255 nan 8.360 nan 0.000 0.426 158 V N 3.614 123.522 119.914 -0.011 0.000 2.769 158 V HA 0.508 4.629 4.120 0.000 0.000 0.312 158 V C -1.030 175.067 176.094 0.006 0.000 1.061 158 V CA -0.650 61.653 62.300 0.006 0.000 0.931 158 V CB 1.991 33.829 31.823 0.026 0.000 1.010 158 V HN 0.799 nan 8.190 nan 0.000 0.433 159 N N 5.395 124.098 118.700 0.006 0.000 2.509 159 N HA 0.758 5.498 4.740 0.000 0.000 0.287 159 N C -0.551 174.965 175.510 0.009 0.000 1.121 159 N CA -0.369 52.682 53.050 0.002 0.000 0.977 159 N CB 1.323 39.811 38.487 0.002 0.000 1.167 159 N HN 0.726 nan 8.380 nan 0.000 0.476 160 I N -3.150 117.420 120.570 -0.000 0.000 3.334 160 I HA 0.604 4.775 4.170 0.000 0.000 0.316 160 I C -1.153 174.961 176.117 -0.005 0.000 1.251 160 I CA -0.932 60.373 61.300 0.009 0.000 0.929 160 I CB 2.344 40.357 38.000 0.021 0.000 1.317 160 I HN 0.241 nan 8.210 nan 0.000 0.479 161 T N 2.602 117.160 114.554 0.007 0.000 2.893 161 T HA 0.520 4.870 4.350 0.000 0.000 0.293 161 T C -0.328 174.374 174.700 0.003 0.000 1.027 161 T CA -0.410 61.690 62.100 0.000 0.000 0.988 161 T CB 1.862 70.736 68.868 0.010 0.000 1.043 161 T HN 0.326 nan 8.240 nan 0.000 0.461 162 I N 3.006 123.570 120.570 -0.010 0.000 2.598 162 I HA 0.157 4.328 4.170 0.000 0.000 0.284 162 I C 0.224 176.342 176.117 0.003 0.000 1.140 162 I CA -0.134 61.162 61.300 -0.006 0.000 1.420 162 I CB -0.176 37.815 38.000 -0.016 0.000 1.387 162 I HN 0.580 nan 8.210 nan 0.000 0.553 163 I N 5.692 126.268 120.570 0.009 0.000 2.353 163 I HA 0.112 4.282 4.170 0.000 0.000 0.293 163 I C 0.746 176.849 176.117 -0.024 0.000 0.992 163 I CA -0.621 60.672 61.300 -0.012 0.000 1.268 163 I CB 0.936 38.921 38.000 -0.026 0.000 1.387 163 I HN 0.465 nan 8.210 nan 0.000 0.478 164 D N 5.801 126.183 120.400 -0.030 0.000 2.586 164 D HA -0.110 4.531 4.640 0.000 0.000 0.234 164 D C 1.346 177.627 176.300 -0.032 0.000 1.132 164 D CA 0.480 54.465 54.000 -0.025 0.000 0.860 164 D CB 0.790 41.577 40.800 -0.022 0.000 1.159 164 D HN 0.514 nan 8.370 nan 0.000 0.490 165 R N 3.793 124.285 120.500 -0.014 0.000 2.170 165 R HA -0.196 4.144 4.340 0.000 0.000 0.242 165 R C 1.595 177.894 176.300 -0.003 0.000 1.145 165 R CA 1.453 57.550 56.100 -0.005 0.000 0.984 165 R CB 0.183 30.484 30.300 0.002 0.000 0.869 165 R HN 0.425 nan 8.270 nan 0.000 0.455 166 K N -0.472 119.924 120.400 -0.006 0.000 2.057 166 K HA -0.063 4.257 4.320 0.000 0.000 0.206 166 K C 1.976 178.574 176.600 -0.004 0.000 1.050 166 K CA 1.439 57.728 56.287 0.003 0.000 0.935 166 K CB 0.042 32.544 32.500 0.004 0.000 0.715 166 K HN 0.027 nan 8.250 nan 0.000 0.439 167 V N 1.040 120.928 119.914 -0.043 0.000 2.427 167 V HA -0.267 3.853 4.120 0.000 0.000 0.248 167 V C 2.343 178.311 176.094 -0.211 0.000 1.051 167 V CA 1.289 63.528 62.300 -0.102 0.000 1.048 167 V CB -0.342 31.390 31.823 -0.151 0.000 0.666 167 V HN 0.506 nan 8.190 nan 0.000 0.456 168 c N 0.906 119.413 118.600 -0.154 0.000 2.409 168 c HA -0.086 4.485 4.570 0.000 0.000 0.284 168 c C 1.711 175.899 174.090 0.163 0.000 1.354 168 c CA 0.750 57.056 56.329 -0.039 0.000 1.787 168 c CB -1.560 40.969 42.510 0.032 0.000 1.900 168 c HN 0.578 nan 8.230 nan 0.000 0.520 169 N N 1.361 120.126 118.700 0.108 0.000 2.920 169 N HA 0.117 4.857 4.740 0.000 0.000 0.310 169 N C 0.254 175.846 175.510 0.136 0.000 1.384 169 N CA 0.029 53.165 53.050 0.144 0.000 1.083 169 N CB -0.688 37.853 38.487 0.090 0.000 1.389 169 N HN 0.594 nan 8.380 nan 0.000 0.521 170 N N -0.284 118.446 118.700 0.050 0.000 2.456 170 N HA -0.281 4.459 4.740 0.000 0.000 0.236 170 N C -0.105 175.164 175.510 -0.401 0.000 1.299 170 N CA 1.437 54.425 53.050 -0.104 0.000 0.822 170 N CB -0.211 38.241 38.487 -0.059 0.000 1.240 170 N HN 0.566 nan 8.380 nan 0.000 0.595 171 H N -2.953 116.094 119.070 -0.038 0.000 4.265 171 H HA 0.355 4.911 4.556 0.000 0.000 0.401 171 H C 0.047 175.290 175.328 -0.141 0.000 1.309 171 H CA -0.531 55.450 56.048 -0.112 0.000 0.947 171 H CB -0.145 29.596 29.762 -0.035 0.000 0.953 171 H HN -0.103 nan 8.280 nan 0.000 0.744 172 Y N 0.982 121.414 120.300 0.220 0.000 2.360 172 Y HA -0.056 4.495 4.550 0.000 0.000 0.433 172 Y C 0.912 176.871 175.900 0.098 0.000 1.305 172 Y CA 1.170 59.355 58.100 0.142 0.000 1.980 172 Y CB -0.232 38.323 38.460 0.159 0.000 1.700 172 Y HN 0.688 nan 8.280 nan 0.000 0.700 173 N N 0.475 119.252 118.700 0.129 0.000 2.573 173 N HA -0.135 4.605 4.740 0.000 0.000 0.280 173 N C -2.903 172.707 175.510 0.166 0.000 1.187 173 N CA 0.046 53.158 53.050 0.103 0.000 0.717 173 N CB -0.733 37.802 38.487 0.080 0.000 0.899 173 N HN 0.387 nan 8.380 nan 0.000 0.546 174 P HA 0.408 nan 4.420 nan 0.000 0.285 174 P C -0.414 176.920 177.300 0.058 0.000 1.285 174 P CA -0.783 62.333 63.100 0.027 0.000 0.854 174 P CB 1.017 32.674 31.700 -0.072 0.000 1.180 175 V N 1.330 121.267 119.914 0.039 0.000 2.843 175 V HA 0.027 4.147 4.120 0.000 0.000 0.305 175 V C 0.690 176.806 176.094 0.036 0.000 1.065 175 V CA 0.041 62.368 62.300 0.046 0.000 1.116 175 V CB 0.025 31.867 31.823 0.032 0.000 0.968 175 V HN 0.300 nan 8.190 nan 0.000 0.487 176 I N 4.361 124.951 120.570 0.033 0.000 2.330 176 I HA 0.390 4.560 4.170 0.000 0.000 0.286 176 I C 0.861 176.991 176.117 0.022 0.000 1.025 176 I CA 0.058 61.367 61.300 0.014 0.000 1.197 176 I CB 0.273 38.267 38.000 -0.010 0.000 1.358 176 I HN 0.679 nan 8.210 nan 0.000 0.467 177 G N 4.875 113.692 108.800 0.029 0.000 2.616 177 G HA2 0.364 4.324 3.960 0.000 0.000 0.268 177 G HA3 0.364 4.324 3.960 0.000 0.000 0.268 177 G C 0.834 175.745 174.900 0.018 0.000 1.213 177 G CA -0.578 44.537 45.100 0.025 0.000 0.926 177 G HN 0.591 nan 8.290 nan 0.000 0.523 178 M N 0.221 119.826 119.600 0.009 0.000 2.446 178 M HA -0.037 4.443 4.480 0.000 0.000 0.263 178 M C 1.367 177.662 176.300 -0.009 0.000 1.066 178 M CA 0.694 55.992 55.300 -0.003 0.000 1.087 178 M CB -0.026 32.567 32.600 -0.012 0.000 1.406 178 M HN 0.369 nan 8.290 nan 0.000 0.459 179 N N 0.216 118.916 118.700 0.001 0.000 2.313 179 N HA 0.224 4.964 4.740 0.000 0.000 0.207 179 N C -0.495 175.061 175.510 0.077 0.000 1.141 179 N CA 0.411 53.464 53.050 0.005 0.000 0.830 179 N CB 0.389 38.865 38.487 -0.019 0.000 1.008 179 N HN 0.368 nan 8.380 nan 0.000 0.481 180 M N 0.059 119.688 119.600 0.048 0.000 2.619 180 M HA 0.420 4.901 4.480 0.000 0.000 0.297 180 M C -0.586 175.732 176.300 0.031 0.000 1.229 180 M CA -1.071 54.256 55.300 0.044 0.000 0.860 180 M CB 3.022 35.633 32.600 0.018 0.000 1.741 180 M HN -0.250 nan 8.290 nan 0.000 0.462 181 V N -1.740 118.204 119.914 0.050 0.000 2.962 181 V HA 0.734 4.854 4.120 0.000 0.000 0.313 181 V C -1.287 174.868 176.094 0.102 0.000 1.099 181 V CA -0.799 61.539 62.300 0.063 0.000 0.971 181 V CB 1.648 33.511 31.823 0.067 0.000 1.028 181 V HN 1.038 nan 8.190 nan 0.000 0.430 182 c N 3.348 121.999 118.600 0.085 0.000 2.355 182 c HA 1.006 5.577 4.570 0.000 0.000 0.332 182 c C 0.345 174.522 174.090 0.145 0.000 1.255 182 c CA 0.724 57.119 56.329 0.110 0.000 1.792 182 c CB 0.259 42.803 42.510 0.056 0.000 2.300 182 c HN 1.673 nan 8.230 nan 0.000 0.515 183 A N 3.486 126.448 122.820 0.237 0.000 2.577 183 A HA 0.883 5.203 4.320 0.000 0.000 0.297 183 A C -0.106 177.607 177.584 0.214 0.000 1.060 183 A CA 0.401 52.536 52.037 0.164 0.000 0.697 183 A CB 0.882 19.888 19.000 0.010 0.000 1.281 183 A HN 1.980 nan 8.150 nan 0.000 0.402 184 G N -0.238 108.638 108.800 0.127 0.000 2.168 184 G HA2 0.561 4.521 3.960 0.000 0.000 0.066 184 G HA3 0.561 4.521 3.960 0.000 0.000 0.066 184 G C -0.248 174.703 174.900 0.087 0.000 0.769 184 G CA 0.837 46.011 45.100 0.124 0.000 1.176 184 G HN 2.119 nan 8.290 nan 0.000 0.423 185 S N -0.947 114.808 115.700 0.092 0.000 2.570 185 S HA 0.464 4.934 4.470 0.000 0.000 0.286 185 S C 0.732 175.387 174.600 0.092 0.000 1.143 185 S CA -0.273 57.973 58.200 0.076 0.000 0.921 185 S CB 1.131 64.368 63.200 0.061 0.000 1.108 185 S HN 0.711 nan 8.310 nan 0.000 0.456 186 L N 3.638 124.914 121.223 0.089 0.000 2.187 186 L HA -0.069 4.271 4.340 0.000 0.000 0.213 186 L C 2.438 179.350 176.870 0.070 0.000 1.100 186 L CA 1.352 56.257 54.840 0.109 0.000 0.765 186 L CB -0.215 41.897 42.059 0.089 0.000 0.904 186 L HN 0.606 nan 8.230 nan 0.000 0.437 187 R N -0.619 119.912 120.500 0.051 0.000 2.062 187 R HA 0.222 4.562 4.340 0.000 0.000 0.218 187 R C -0.101 176.220 176.300 0.035 0.000 1.161 187 R CA -0.211 55.910 56.100 0.034 0.000 0.994 187 R CB 0.185 30.503 30.300 0.029 0.000 0.888 187 R HN 0.051 nan 8.270 nan 0.000 0.442 188 R N 1.460 122.001 120.500 0.067 0.000 1.688 188 R HA -0.121 4.220 4.340 0.000 0.000 0.399 188 R C -1.564 174.788 176.300 0.086 0.000 1.219 188 R CA 0.245 56.385 56.100 0.067 0.000 0.891 188 R CB -1.029 29.303 30.300 0.053 0.000 2.839 188 R HN 0.359 nan 8.270 nan 0.000 0.493 189 D N 0.110 120.566 120.400 0.094 0.000 2.692 189 D HA 0.381 5.021 4.640 0.000 0.000 0.303 189 D C -1.195 175.179 176.300 0.125 0.000 1.278 189 D CA 0.101 54.175 54.000 0.123 0.000 0.852 189 D CB 1.603 42.468 40.800 0.109 0.000 1.375 189 D HN 0.281 nan 8.370 nan 0.000 0.453 190 S N -0.257 115.533 115.700 0.149 0.000 2.451 190 S HA 0.726 5.196 4.470 0.000 0.000 0.301 190 S C -0.043 174.617 174.600 0.100 0.000 1.116 190 S CA -0.618 57.662 58.200 0.135 0.000 1.093 190 S CB 0.473 63.787 63.200 0.191 0.000 1.017 190 S HN 0.532 nan 8.310 nan 0.000 0.482 191 c N 2.393 121.054 118.600 0.101 0.000 2.484 191 c HA 0.562 5.132 4.570 0.000 0.000 0.409 191 c C 0.934 175.095 174.090 0.119 0.000 1.434 191 c CA -0.792 55.597 56.329 0.100 0.000 1.913 191 c CB 0.166 42.732 42.510 0.093 0.000 2.028 191 c HN 1.027 nan 8.230 nan 0.000 0.516 192 N N 0.004 118.778 118.700 0.123 0.000 2.412 192 N HA 0.388 5.128 4.740 0.000 0.000 0.258 192 N C 0.867 176.476 175.510 0.165 0.000 1.236 192 N CA 1.848 54.985 53.050 0.145 0.000 0.882 192 N CB 0.224 38.791 38.487 0.133 0.000 1.066 192 N HN 1.038 nan 8.380 nan 0.000 0.465 193 G N 2.849 111.747 108.800 0.164 0.000 2.307 193 G HA2 -0.222 3.738 3.960 0.000 0.000 0.210 193 G HA3 -0.222 3.738 3.960 0.000 0.000 0.210 193 G C 0.501 175.489 174.900 0.147 0.000 1.005 193 G CA 0.229 45.418 45.100 0.149 0.000 0.634 193 G HN 0.621 nan 8.290 nan 0.000 0.496 194 D N 1.447 121.938 120.400 0.151 0.000 2.340 194 D HA 0.248 4.889 4.640 0.000 0.000 0.220 194 D C 1.217 177.602 176.300 0.143 0.000 1.039 194 D CA 0.587 54.675 54.000 0.146 0.000 0.866 194 D CB 0.273 41.153 40.800 0.133 0.000 0.913 194 D HN 0.348 nan 8.370 nan 0.000 0.523 195 S N -0.432 115.355 115.700 0.145 0.000 2.558 195 S HA 0.291 4.762 4.470 0.000 0.000 0.291 195 S C 1.625 176.270 174.600 0.075 0.000 1.306 195 S CA 0.784 59.069 58.200 0.141 0.000 1.056 195 S CB 0.998 64.319 63.200 0.202 0.000 0.836 195 S HN 0.482 nan 8.310 nan 0.000 0.504 196 G N 2.137 110.983 108.800 0.078 0.000 2.284 196 G HA2 -0.299 3.661 3.960 0.000 0.000 0.247 196 G HA3 -0.299 3.661 3.960 0.000 0.000 0.247 196 G C 0.400 175.381 174.900 0.136 0.000 1.012 196 G CA 0.316 45.463 45.100 0.077 0.000 0.618 196 G HN 0.944 nan 8.290 nan 0.000 0.521 197 S N 3.126 118.916 115.700 0.151 0.000 2.558 197 S HA 0.443 4.913 4.470 0.000 0.000 0.288 197 S C -1.638 173.070 174.600 0.180 0.000 1.318 197 S CA -0.002 58.291 58.200 0.155 0.000 1.056 197 S CB 0.833 64.124 63.200 0.152 0.000 0.853 197 S HN 0.428 nan 8.310 nan 0.000 0.505 198 P HA 0.204 nan 4.420 nan 0.000 0.280 198 P C -0.912 176.443 177.300 0.091 0.000 1.244 198 P CA -0.630 62.502 63.100 0.054 0.000 0.784 198 P CB 0.728 32.135 31.700 -0.489 0.000 0.913 199 L N 4.807 126.140 121.223 0.184 0.000 2.276 199 L HA 0.328 4.668 4.340 0.000 0.000 0.286 199 L C -0.795 176.105 176.870 0.050 0.000 1.061 199 L CA -0.279 54.556 54.840 -0.008 0.000 0.807 199 L CB 0.227 42.140 42.059 -0.245 0.000 1.177 199 L HN 0.185 nan 8.230 nan 0.000 0.429 200 L N 5.525 126.735 121.223 -0.022 0.000 2.313 200 L HA 0.448 4.788 4.340 0.000 0.000 0.283 200 L C -0.915 175.936 176.870 -0.031 0.000 1.013 200 L CA -0.289 54.544 54.840 -0.011 0.000 0.816 200 L CB 1.259 43.294 42.059 -0.039 0.000 1.236 200 L HN 0.701 nan 8.230 nan 0.000 0.419 201 c N 3.593 122.183 118.600 -0.016 0.000 2.346 201 c HA 0.585 5.155 4.570 0.000 0.000 0.326 201 c C -0.076 174.006 174.090 -0.014 0.000 1.224 201 c CA -0.683 55.630 56.329 -0.027 0.000 1.408 201 c CB 0.874 43.364 42.510 -0.034 0.000 2.089 201 c HN 0.924 nan 8.230 nan 0.000 0.456 208 V N 1.448 121.361 119.914 -0.003 0.000 2.588 208 V HA 0.452 4.572 4.120 0.000 0.000 0.304 208 V C -0.185 175.962 176.094 0.089 0.000 1.042 208 V CA -1.004 61.313 62.300 0.028 0.000 0.877 208 V CB 2.065 33.902 31.823 0.024 0.000 0.996 208 V HN 0.325 nan 8.190 nan 0.000 0.425 209 F N 5.384 125.276 119.950 -0.096 0.000 2.557 209 F HA 0.148 4.676 4.527 0.000 0.000 0.384 209 F C 1.173 176.943 175.800 -0.050 0.000 1.057 209 F CA 0.080 58.026 58.000 -0.089 0.000 1.169 209 F CB 0.284 39.229 39.000 -0.093 0.000 1.070 209 F HN 0.526 nan 8.300 nan 0.000 0.554 210 R N 4.040 124.648 120.500 0.180 0.000 2.513 210 R HA 0.320 4.660 4.340 0.000 0.000 0.245 210 R C 0.253 176.515 176.300 -0.063 0.000 0.908 210 R CA 0.328 56.409 56.100 -0.032 0.000 1.023 210 R CB 1.070 31.364 30.300 -0.010 0.000 1.338 210 R HN 0.777 nan 8.270 nan 0.000 0.575 211 G N -0.302 108.533 108.800 0.059 0.000 2.576 211 G HA2 0.415 4.375 3.960 0.000 0.000 0.290 211 G HA3 0.415 4.375 3.960 0.000 0.000 0.290 211 G C -1.747 173.341 174.900 0.313 0.000 1.442 211 G CA -0.432 44.730 45.100 0.104 0.000 0.792 211 G HN -0.124 nan 8.290 nan 0.000 0.491 212 V N 0.660 120.741 119.914 0.279 0.000 2.487 212 V HA 0.461 4.581 4.120 0.000 0.000 0.298 212 V C 0.520 176.798 176.094 0.306 0.000 1.028 212 V CA -0.694 61.795 62.300 0.314 0.000 0.860 212 V CB 1.542 33.491 31.823 0.210 0.000 0.991 212 V HN 0.852 nan 8.190 nan 0.000 0.427 213 T N 3.306 118.077 114.554 0.362 0.000 2.866 213 T HA 0.026 4.376 4.350 0.000 0.000 0.293 213 T C 1.030 175.755 174.700 0.043 0.000 1.005 213 T CA 0.991 63.176 62.100 0.142 0.000 1.162 213 T CB 0.730 69.713 68.868 0.190 0.000 0.968 213 T HN 0.856 nan 8.240 nan 0.000 0.530 214 S N 2.424 118.050 115.700 -0.123 0.000 2.830 214 S HA 0.495 4.965 4.470 0.000 0.000 0.249 214 S C -0.213 174.520 174.600 0.222 0.000 1.084 214 S CA -0.362 57.915 58.200 0.129 0.000 0.852 214 S CB 0.163 63.435 63.200 0.120 0.000 0.802 214 S HN 0.741 nan 8.310 nan 0.000 0.481 215 F N -2.249 117.625 119.950 -0.126 0.000 2.952 215 F HA 0.663 5.191 4.527 0.000 0.000 0.329 215 F C -0.253 175.505 175.800 -0.069 0.000 1.137 215 F CA -0.558 57.383 58.000 -0.099 0.000 0.889 215 F CB 0.404 39.334 39.000 -0.118 0.000 1.335 215 F HN 0.058 nan 8.300 nan 0.000 0.449 216 G N 0.248 109.250 108.800 0.337 0.000 3.310 216 G HA2 0.548 4.508 3.960 0.000 0.000 0.174 216 G HA3 0.548 4.508 3.960 0.000 0.000 0.174 216 G C -0.774 174.396 174.900 0.451 0.000 1.097 216 G CA -0.338 44.962 45.100 0.334 0.000 0.795 216 G HN 0.757 nan 8.290 nan 0.000 0.670 217 L N -1.007 120.365 121.223 0.248 0.000 2.614 217 L HA 0.234 4.574 4.340 0.000 0.000 0.185 217 L C 1.920 178.846 176.870 0.094 0.000 1.098 217 L CA 0.184 55.124 54.840 0.167 0.000 0.852 217 L CB -0.216 41.891 42.059 0.079 0.000 1.213 217 L HN 0.516 nan 8.230 nan 0.000 0.491 218 N N 0.816 119.535 118.700 0.032 0.000 1.763 218 N HA -0.276 4.464 4.740 0.000 0.000 0.220 218 N C 0.008 175.520 175.510 0.004 0.000 1.280 218 N CA 1.160 54.219 53.050 0.015 0.000 0.885 218 N CB -0.339 38.151 38.487 0.005 0.000 1.341 218 N HN 0.344 nan 8.380 nan 0.000 0.667 219 K N 0.803 121.212 120.400 0.015 0.000 2.847 219 K HA 0.218 4.538 4.320 0.000 0.000 0.213 219 K C -0.818 175.793 176.600 0.018 0.000 1.174 219 K CA -0.362 55.926 56.287 0.003 0.000 1.095 219 K CB 0.872 33.369 32.500 -0.005 0.000 1.581 219 K HN 0.118 nan 8.250 nan 0.000 0.514 220 c N 0.318 118.929 118.600 0.019 0.000 2.499 220 c HA 0.446 5.016 4.570 0.000 0.000 0.386 220 c C 1.646 175.755 174.090 0.031 0.000 1.293 220 c CA 1.169 57.521 56.329 0.038 0.000 1.884 220 c CB -1.107 41.429 42.510 0.044 0.000 2.509 220 c HN 1.079 nan 8.230 nan 0.000 0.566 221 G N 5.020 113.850 108.800 0.050 0.000 2.195 221 G HA2 -0.204 3.757 3.960 0.000 0.000 0.246 221 G HA3 -0.204 3.757 3.960 0.000 0.000 0.246 221 G C 0.269 175.191 174.900 0.037 0.000 0.984 221 G CA 0.536 45.669 45.100 0.055 0.000 0.633 221 G HN 0.850 nan 8.290 nan 0.000 0.525 222 D N 0.325 120.734 120.400 0.016 0.000 2.206 222 D HA 0.166 4.806 4.640 0.000 0.000 0.272 222 D C 1.973 178.258 176.300 -0.026 0.000 1.196 222 D CA 0.521 54.514 54.000 -0.012 0.000 1.012 222 D CB -0.109 40.673 40.800 -0.031 0.000 1.139 222 D HN 0.314 nan 8.370 nan 0.000 0.522 223 R N -1.786 118.573 120.500 -0.235 0.000 3.779 223 R HA -0.238 4.102 4.340 0.000 0.000 0.302 223 R C 1.107 177.192 176.300 -0.358 0.000 1.232 223 R CA 1.530 57.403 56.100 -0.379 0.000 1.369 223 R CB -1.414 28.708 30.300 -0.296 0.000 1.801 223 R HN 0.402 nan 8.270 nan 0.000 0.567 224 G N 1.022 109.683 108.800 -0.232 0.000 4.804 224 G HA2 0.305 4.265 3.960 0.000 0.000 0.310 224 G HA3 0.305 4.265 3.960 0.000 0.000 0.310 224 G C -2.300 172.623 174.900 0.038 0.000 1.389 224 G CA -0.911 44.032 45.100 -0.261 0.000 1.106 224 G HN 0.104 nan 8.290 nan 0.000 0.595 225 P HA 0.081 nan 4.420 nan 0.000 0.268 225 P C 0.870 178.301 177.300 0.219 0.000 1.208 225 P CA 0.221 63.442 63.100 0.203 0.000 0.777 225 P CB 1.129 32.966 31.700 0.229 0.000 0.875 226 G N 1.411 110.295 108.800 0.141 0.000 2.353 226 G HA2 0.284 4.244 3.960 0.000 0.000 0.239 226 G HA3 0.284 4.244 3.960 0.000 0.000 0.239 226 G C -0.356 174.386 174.900 -0.264 0.000 1.295 226 G CA -0.310 44.746 45.100 -0.074 0.000 0.884 226 G HN 0.382 nan 8.290 nan 0.000 0.537 227 V N 3.292 122.753 119.914 -0.754 0.000 2.417 227 V HA 0.418 4.538 4.120 0.000 0.000 0.291 227 V C -0.926 174.640 176.094 -0.881 0.000 1.024 227 V CA -0.613 61.203 62.300 -0.807 0.000 0.861 227 V CB 0.795 31.722 31.823 -1.494 0.000 0.985 227 V HN 0.620 nan 8.190 nan 0.000 0.436 228 Y N 3.929 124.117 120.300 -0.188 0.000 2.409 228 Y HA 0.631 5.181 4.550 0.000 0.000 0.343 228 Y C -0.026 175.848 175.900 -0.043 0.000 0.973 228 Y CA -1.318 56.737 58.100 -0.075 0.000 1.064 228 Y CB 1.445 39.897 38.460 -0.014 0.000 1.207 228 Y HN 0.446 nan 8.280 nan 0.000 0.452 229 I N 3.706 124.342 120.570 0.111 0.000 2.517 229 I HA 0.032 4.202 4.170 0.000 0.000 0.285 229 I C 0.114 176.290 176.117 0.098 0.000 1.106 229 I CA 0.359 61.704 61.300 0.076 0.000 1.402 229 I CB 0.110 38.094 38.000 -0.026 0.000 1.399 229 I HN 0.472 nan 8.210 nan 0.000 0.535 230 L N 6.935 128.234 121.223 0.127 0.000 2.439 230 L HA 0.259 4.599 4.340 0.000 0.000 0.269 230 L C -0.354 176.599 176.870 0.138 0.000 1.179 230 L CA -0.355 54.539 54.840 0.090 0.000 0.828 230 L CB 0.583 42.671 42.059 0.048 0.000 1.106 230 L HN 0.483 nan 8.230 nan 0.000 0.467 231 L N 5.031 126.252 121.223 -0.003 0.000 2.276 231 L HA 0.180 4.520 4.340 0.000 0.000 0.286 231 L C 1.047 177.890 176.870 -0.045 0.000 1.061 231 L CA -0.016 54.795 54.840 -0.049 0.000 0.807 231 L CB 1.381 43.283 42.059 -0.261 0.000 1.177 231 L HN 0.677 nan 8.230 nan 0.000 0.429 232 K N 3.218 123.568 120.400 -0.084 0.000 2.076 232 K HA -0.112 4.208 4.320 0.000 0.000 0.204 232 K C 1.883 178.471 176.600 -0.021 0.000 1.051 232 K CA 1.030 57.290 56.287 -0.045 0.000 0.949 232 K CB 0.223 32.700 32.500 -0.038 0.000 0.726 232 K HN 0.516 nan 8.250 nan 0.000 0.443 233 K N -0.168 120.193 120.400 -0.065 0.000 2.097 233 K HA -0.180 4.140 4.320 0.000 0.000 0.206 233 K C 1.687 178.361 176.600 0.124 0.000 1.049 233 K CA 1.727 58.013 56.287 -0.003 0.000 0.933 233 K CB -0.100 32.352 32.500 -0.080 0.000 0.717 233 K HN 0.403 nan 8.250 nan 0.000 0.442 234 H N -0.076 119.007 119.070 0.020 0.000 2.343 234 H HA -0.010 4.547 4.556 0.000 0.000 0.303 234 H C 2.213 177.595 175.328 0.091 0.000 1.068 234 H CA 1.103 57.151 56.048 -0.001 0.000 1.359 234 H CB 0.104 29.784 29.762 -0.137 0.000 1.402 234 H HN 0.052 nan 8.280 nan 0.000 0.515 235 L N 0.784 122.083 121.223 0.127 0.000 1.990 235 L HA -0.256 4.084 4.340 0.000 0.000 0.213 235 L C 1.961 178.859 176.870 0.046 0.000 1.072 235 L CA 1.608 56.471 54.840 0.039 0.000 0.755 235 L CB -0.513 41.536 42.059 -0.017 0.000 0.889 235 L HN 0.397 nan 8.230 nan 0.000 0.432 236 N N -1.263 117.482 118.700 0.076 0.000 2.149 236 N HA -0.270 4.470 4.740 0.000 0.000 0.188 236 N C 1.675 177.251 175.510 0.109 0.000 1.019 236 N CA 1.456 54.546 53.050 0.067 0.000 0.857 236 N CB -0.256 38.280 38.487 0.080 0.000 0.997 236 N HN 0.397 nan 8.380 nan 0.000 0.426 237 W N 2.170 123.502 121.300 0.054 0.000 2.381 237 W HA 0.031 4.691 4.660 0.000 0.000 0.301 237 W C 1.738 178.258 176.519 0.002 0.000 1.205 237 W CA 0.790 58.189 57.345 0.091 0.000 1.285 237 W CB -0.361 29.265 29.460 0.277 0.000 1.133 237 W HN -0.073 nan 8.180 nan 0.000 0.521 238 I N 0.527 121.003 120.570 -0.158 0.000 2.163 238 I HA -0.379 3.791 4.170 0.000 0.000 0.243 238 I C 2.348 178.158 176.117 -0.511 0.000 1.085 238 I CA 1.343 62.362 61.300 -0.468 0.000 1.347 238 I CB -0.728 37.166 38.000 -0.178 0.000 1.044 238 I HN -0.038 nan 8.210 nan 0.000 0.408 239 I N 0.308 120.695 120.570 -0.305 0.000 2.142 239 I HA -0.335 3.835 4.170 0.000 0.000 0.240 239 I C 2.582 178.504 176.117 -0.324 0.000 1.078 239 I CA 1.863 62.994 61.300 -0.283 0.000 1.343 239 I CB -0.944 36.961 38.000 -0.160 0.000 1.046 239 I HN 0.382 nan 8.210 nan 0.000 0.405 240 M N 0.182 119.622 119.600 -0.266 0.000 2.279 240 M HA -0.185 4.295 4.480 0.000 0.000 0.264 240 M C 2.004 178.093 176.300 -0.352 0.000 1.062 240 M CA 1.645 56.807 55.300 -0.230 0.000 1.099 240 M CB -0.177 32.355 32.600 -0.112 0.000 1.394 240 M HN 0.147 nan 8.290 nan 0.000 0.426 241 T N 1.110 115.310 114.554 -0.591 0.000 2.809 241 T HA 0.019 4.370 4.350 0.000 0.000 0.260 241 T C 1.713 175.874 174.700 -0.898 0.000 1.039 241 T CA 1.439 63.075 62.100 -0.773 0.000 1.141 241 T CB -0.182 67.989 68.868 -1.162 0.000 0.869 241 T HN 0.375 nan 8.240 nan 0.000 0.437 242 I N 1.110 121.061 120.570 -1.031 0.000 2.072 242 I HA -0.178 3.992 4.170 0.000 0.000 0.235 242 I C 2.565 178.336 176.117 -0.577 0.000 1.058 242 I CA 1.097 61.673 61.300 -1.206 0.000 1.320 242 I CB -0.288 37.031 38.000 -1.136 0.000 1.047 242 I HN 0.067 nan 8.210 nan 0.000 0.397 243 K N 1.003 121.161 120.400 -0.403 0.000 2.074 243 K HA -0.121 4.199 4.320 0.000 0.000 0.209 243 K C 1.329 177.832 176.600 -0.161 0.000 1.048 243 K CA 1.315 57.471 56.287 -0.219 0.000 0.926 243 K CB -1.207 31.188 32.500 -0.175 0.000 0.713 243 K HN 0.419 nan 8.250 nan 0.000 0.444 244 G N 0.756 109.439 108.800 -0.195 0.000 3.343 244 G HA2 0.468 4.429 3.960 0.000 0.000 0.279 244 G HA3 0.468 4.429 3.960 0.000 0.000 0.279 244 G C -0.780 174.061 174.900 -0.098 0.000 0.919 244 G CA 0.186 45.217 45.100 -0.116 0.000 1.812 244 G HN 0.329 nan 8.290 nan 0.000 0.584 245 A N 0.930 123.725 122.820 -0.042 0.000 2.549 245 A HA 0.546 4.866 4.320 0.000 0.000 0.306 245 A C -0.051 177.602 177.584 0.115 0.000 1.053 245 A CA -0.343 51.727 52.037 0.055 0.000 0.892 245 A CB 0.307 19.309 19.000 0.004 0.000 1.329 245 A HN 1.316 nan 8.150 nan 0.000 0.388 246 V N 0.000 119.987 119.914 0.122 0.000 2.409 246 V HA 0.000 4.120 4.120 0.000 0.000 0.244 246 V CA 0.000 62.361 62.300 0.103 0.000 1.235 246 V CB 0.000 31.870 31.823 0.078 0.000 1.184 246 V HN 0.000 nan 8.190 nan 0.000 0.556