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 3dra_1_B DATA FIRST_RESID 2 DATA SEQUENCE NQLLINKHEK FFNRCLIGLP STAQSEDSNK LAIIYFCLHG LQLIQKFQFT DATA SEQUENCE NQELIYYRNF IINQFMIENN QIISFRSTHY FQKTNQKYDC PNLSSTLFAL DATA SEQUENCE YNLLILKSPY HTIINRKKIM NFLCKCQVKD GINKGGFVPT LYYNEENGDY DATA SEQUENCE KQYGEPDLRV CYMALLIRHL MKYDXXXXXX XXXXXXXTDI DLISLQQFIL DATA SEQUENCE DRININGGFS STIMDESHLG FTFCAIASLK LLNYPLEKLK STKEWLIHRQ DATA SEQUENCE VDYPENLYPX XXXXXXXXXX XNYEYYRNID IGGFNGRENK LSDTCYSWWC DATA SEQUENCE TGSLYNIDVN FIKLVDLNKA EDYLLNKTQN QLFGGFGRDP DSTPDPMHSY DATA SEQUENCE LALASLSLWN HEKFALQEIN PILTITKESY QFFKEEIKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.603 175.510 0.155 0.000 1.280 2 N CA 0.000 53.123 53.050 0.122 0.000 0.885 2 N CB 0.000 38.529 38.487 0.070 0.000 1.341 3 Q N 1.335 121.215 119.800 0.134 0.000 2.309 3 Q HA 0.509 4.852 4.340 0.005 0.000 0.273 3 Q C -1.911 174.161 176.000 0.119 0.000 1.040 3 Q CA -0.761 55.131 55.803 0.148 0.000 0.834 3 Q CB 2.564 31.351 28.738 0.082 0.000 1.345 3 Q HN 0.301 nan 8.270 nan 0.000 0.414 4 L N 3.518 124.845 121.223 0.173 0.000 2.260 4 L HA 0.345 4.688 4.340 0.005 0.000 0.289 4 L C -0.932 176.012 176.870 0.124 0.000 1.057 4 L CA -0.382 54.543 54.840 0.142 0.000 0.811 4 L CB 0.870 43.005 42.059 0.128 0.000 1.184 4 L HN 0.785 nan 8.230 nan 0.000 0.429 5 L N 7.179 128.417 121.223 0.025 0.000 2.391 5 L HA 0.068 4.411 4.340 0.005 0.000 0.249 5 L C 1.354 178.127 176.870 -0.163 0.000 1.308 5 L CA -0.403 54.349 54.840 -0.145 0.000 1.209 5 L CB -0.323 41.543 42.059 -0.321 0.000 1.401 5 L HN 0.699 nan 8.230 nan 0.000 0.416 6 I N 0.906 121.516 120.570 0.066 0.000 2.185 6 I HA -0.314 3.860 4.170 0.005 0.000 0.246 6 I C 2.097 178.253 176.117 0.066 0.000 1.088 6 I CA 1.449 62.838 61.300 0.149 0.000 1.347 6 I CB -0.657 37.427 38.000 0.139 0.000 1.041 6 I HN 0.622 nan 8.210 nan 0.000 0.415 7 N N 1.053 119.750 118.700 -0.006 0.000 2.120 7 N HA -0.153 4.591 4.740 0.005 0.000 0.188 7 N C 1.735 177.216 175.510 -0.049 0.000 1.024 7 N CA 1.027 54.070 53.050 -0.010 0.000 0.852 7 N CB -0.238 38.236 38.487 -0.022 0.000 1.003 7 N HN 0.361 nan 8.380 nan 0.000 0.424 8 K N 0.562 120.859 120.400 -0.172 0.000 2.097 8 K HA -0.079 4.244 4.320 0.005 0.000 0.206 8 K C 1.682 178.176 176.600 -0.176 0.000 1.049 8 K CA 0.936 57.089 56.287 -0.223 0.000 0.933 8 K CB -0.496 31.774 32.500 -0.383 0.000 0.717 8 K HN 0.445 nan 8.250 nan 0.000 0.442 9 H N 0.699 119.766 119.070 -0.005 0.000 2.389 9 H HA -0.041 4.518 4.556 0.005 0.000 0.299 9 H C 2.065 177.459 175.328 0.109 0.000 1.081 9 H CA 0.930 56.970 56.048 -0.014 0.000 1.345 9 H CB -0.000 29.794 29.762 0.054 0.000 1.393 9 H HN 0.405 nan 8.280 nan 0.000 0.520 10 E N 1.320 121.673 120.200 0.255 0.000 2.051 10 E HA -0.184 4.169 4.350 0.005 0.000 0.192 10 E C 2.278 178.986 176.600 0.179 0.000 0.991 10 E CA 1.045 57.596 56.400 0.252 0.000 0.799 10 E CB 0.131 29.922 29.700 0.151 0.000 0.748 10 E HN 0.322 nan 8.360 nan 0.000 0.449 11 K N -0.196 120.268 120.400 0.106 0.000 2.063 11 K HA -0.202 4.121 4.320 0.005 0.000 0.208 11 K C 2.092 178.744 176.600 0.086 0.000 1.048 11 K CA 1.487 57.818 56.287 0.073 0.000 0.928 11 K CB -0.350 32.177 32.500 0.046 0.000 0.713 11 K HN 0.126 nan 8.250 nan 0.000 0.442 12 F N 0.787 120.707 119.950 -0.050 0.000 2.075 12 F HA -0.176 4.354 4.527 0.005 0.000 0.297 12 F C 1.636 177.402 175.800 -0.058 0.000 1.113 12 F CA 1.496 59.433 58.000 -0.105 0.000 1.218 12 F CB -0.385 38.482 39.000 -0.221 0.000 0.984 12 F HN -0.039 nan 8.300 nan 0.000 0.472 13 F N 1.077 121.092 119.950 0.108 0.000 2.171 13 F HA -0.180 4.351 4.527 0.006 0.000 0.300 13 F C 2.221 177.980 175.800 -0.067 0.000 1.090 13 F CA 1.881 59.879 58.000 -0.002 0.000 1.293 13 F CB -1.568 37.527 39.000 0.158 0.000 1.013 13 F HN 0.066 nan 8.300 nan 0.000 0.486 14 N N -0.531 118.256 118.700 0.144 0.000 2.244 14 N HA -0.148 4.596 4.740 0.005 0.000 0.183 14 N C 2.004 177.505 175.510 -0.014 0.000 1.016 14 N CA 0.555 53.640 53.050 0.058 0.000 0.866 14 N CB -0.131 38.374 38.487 0.031 0.000 0.980 14 N HN 0.157 nan 8.380 nan 0.000 0.430 15 R N 0.789 121.244 120.500 -0.075 0.000 2.073 15 R HA -0.101 4.242 4.340 0.005 0.000 0.234 15 R C 1.869 178.086 176.300 -0.139 0.000 1.134 15 R CA 1.471 57.505 56.100 -0.111 0.000 0.952 15 R CB -0.462 29.751 30.300 -0.145 0.000 0.850 15 R HN 0.302 nan 8.270 nan 0.000 0.433 16 C N 0.668 119.825 119.300 -0.238 0.000 2.413 16 C HA -0.085 4.378 4.460 0.005 0.000 0.276 16 C C 2.588 177.543 174.990 -0.059 0.000 1.248 16 C CA 0.575 59.485 59.018 -0.180 0.000 1.742 16 C CB -0.943 26.659 27.740 -0.231 0.000 2.017 16 C HN 0.510 nan 8.230 nan 0.000 0.481 17 L N 0.001 121.211 121.223 -0.021 0.000 2.201 17 L HA -0.083 4.260 4.340 0.005 0.000 0.212 17 L C 2.347 179.210 176.870 -0.011 0.000 1.105 17 L CA 1.204 56.039 54.840 -0.007 0.000 0.775 17 L CB -0.433 41.651 42.059 0.041 0.000 0.913 17 L HN 0.367 nan 8.230 nan 0.000 0.440 18 I N -0.821 119.744 120.570 -0.009 0.000 2.286 18 I HA -0.018 4.155 4.170 0.005 0.000 0.245 18 I C 0.999 177.115 176.117 -0.001 0.000 1.104 18 I CA 0.776 62.075 61.300 -0.001 0.000 1.397 18 I CB -0.047 37.948 38.000 -0.008 0.000 1.072 18 I HN 0.276 nan 8.210 nan 0.000 0.417 19 G N 0.106 108.897 108.800 -0.015 0.000 2.633 19 G HA2 0.450 4.413 3.960 0.005 0.000 0.299 19 G HA3 0.450 4.413 3.960 0.005 0.000 0.299 19 G C -1.340 173.549 174.900 -0.019 0.000 1.501 19 G CA -0.729 44.369 45.100 -0.003 0.000 0.887 19 G HN -0.087 nan 8.290 nan 0.000 0.561 20 L N 2.249 123.475 121.223 0.004 0.000 2.379 20 L HA 0.546 4.889 4.340 0.005 0.000 0.269 20 L C -1.105 175.770 176.870 0.007 0.000 1.084 20 L CA -1.694 53.148 54.840 0.003 0.000 0.802 20 L CB 1.347 43.426 42.059 0.034 0.000 1.175 20 L HN 0.430 nan 8.230 nan 0.000 0.448 21 P HA 0.027 nan 4.420 nan 0.000 0.272 21 P C 0.495 177.806 177.300 0.019 0.000 1.254 21 P CA -0.372 62.733 63.100 0.007 0.000 0.795 21 P CB 0.469 32.177 31.700 0.014 0.000 1.022 22 S N -1.360 114.347 115.700 0.013 0.000 2.469 22 S HA -0.144 4.329 4.470 0.005 0.000 0.238 22 S C 1.520 176.137 174.600 0.029 0.000 0.998 22 S CA 1.474 59.685 58.200 0.019 0.000 0.957 22 S CB -1.708 61.498 63.200 0.010 0.000 0.764 22 S HN 0.718 nan 8.310 nan 0.000 0.514 23 T N -1.374 113.200 114.554 0.034 0.000 3.113 23 T HA 0.428 4.781 4.350 0.005 0.000 0.256 23 T C 1.809 176.541 174.700 0.055 0.000 1.131 23 T CA 0.496 62.622 62.100 0.043 0.000 1.074 23 T CB -0.359 68.536 68.868 0.045 0.000 0.944 23 T HN 0.492 nan 8.240 nan 0.000 0.516 24 A N 1.652 124.506 122.820 0.057 0.000 1.972 24 A HA -0.145 4.179 4.320 0.005 0.000 0.219 24 A C 2.445 180.076 177.584 0.078 0.000 1.169 24 A CA 1.664 53.742 52.037 0.069 0.000 0.635 24 A CB -0.847 18.194 19.000 0.068 0.000 0.810 24 A HN 0.646 nan 8.150 nan 0.000 0.446 25 Q N 0.656 120.499 119.800 0.073 0.000 2.061 25 Q HA -0.203 4.140 4.340 0.005 0.000 0.204 25 Q C 2.083 178.134 176.000 0.086 0.000 0.984 25 Q CA 2.494 58.346 55.803 0.082 0.000 0.846 25 Q CB -0.306 28.471 28.738 0.066 0.000 0.902 25 Q HN 0.726 nan 8.270 nan 0.000 0.421 26 S N 0.010 115.754 115.700 0.072 0.000 2.493 26 S HA -0.129 4.344 4.470 0.005 0.000 0.243 26 S C 0.647 175.293 174.600 0.078 0.000 0.991 26 S CA 1.246 59.489 58.200 0.071 0.000 0.957 26 S CB -0.069 63.167 63.200 0.060 0.000 0.756 26 S HN 0.486 nan 8.310 nan 0.000 0.521 27 E N 0.362 120.610 120.200 0.081 0.000 2.995 27 E HA 0.136 4.489 4.350 0.005 0.000 0.203 27 E C -0.548 176.102 176.600 0.083 0.000 0.980 27 E CA -0.117 56.331 56.400 0.080 0.000 1.172 27 E CB 0.245 29.991 29.700 0.076 0.000 1.088 27 E HN 0.295 nan 8.360 nan 0.000 0.463 28 D N 1.488 121.948 120.400 0.100 0.000 2.400 28 D HA -0.080 4.563 4.640 0.005 0.000 0.242 28 D C 1.227 177.574 176.300 0.078 0.000 1.077 28 D CA 0.593 54.663 54.000 0.117 0.000 0.943 28 D CB 0.059 40.965 40.800 0.177 0.000 0.882 28 D HN 0.124 nan 8.370 nan 0.000 0.529 29 S N -1.789 113.944 115.700 0.054 0.000 2.568 29 S HA 0.135 4.608 4.470 0.005 0.000 0.232 29 S C 1.013 175.624 174.600 0.019 0.000 0.975 29 S CA -0.638 57.572 58.200 0.015 0.000 0.949 29 S CB 0.114 63.313 63.200 -0.002 0.000 0.829 29 S HN 0.039 nan 8.310 nan 0.000 0.479 30 N N 1.137 119.853 118.700 0.027 0.000 2.238 30 N HA 0.282 5.026 4.740 0.005 0.000 0.235 30 N C 1.023 176.502 175.510 -0.050 0.000 1.209 30 N CA -0.025 53.014 53.050 -0.017 0.000 0.879 30 N CB 0.336 38.826 38.487 0.006 0.000 1.136 30 N HN 0.215 nan 8.380 nan 0.000 0.517 31 K N 0.570 120.977 120.400 0.013 0.000 2.074 31 K HA 0.016 4.340 4.320 0.005 0.000 0.209 31 K C 1.441 177.961 176.600 -0.133 0.000 1.048 31 K CA 1.413 57.713 56.287 0.022 0.000 0.926 31 K CB -0.345 32.275 32.500 0.199 0.000 0.713 31 K HN 0.275 nan 8.250 nan 0.000 0.444 32 L N -0.343 120.721 121.223 -0.265 0.000 2.093 32 L HA -0.108 4.236 4.340 0.005 0.000 0.208 32 L C 2.431 179.049 176.870 -0.420 0.000 1.085 32 L CA 1.190 55.809 54.840 -0.369 0.000 0.755 32 L CB -0.596 41.216 42.059 -0.411 0.000 0.904 32 L HN 0.261 nan 8.230 nan 0.000 0.435 33 A N 0.361 122.776 122.820 -0.675 0.000 1.902 33 A HA -0.168 4.155 4.320 0.005 0.000 0.217 33 A C 2.211 179.396 177.584 -0.666 0.000 1.181 33 A CA 1.462 52.764 52.037 -1.224 0.000 0.623 33 A CB -0.612 17.579 19.000 -1.348 0.000 0.818 33 A HN 0.359 nan 8.150 nan 0.000 0.443 34 I N -0.480 119.950 120.570 -0.233 0.000 2.252 34 I HA -0.239 3.934 4.170 0.005 0.000 0.245 34 I C 2.266 178.361 176.117 -0.038 0.000 1.102 34 I CA 1.195 62.509 61.300 0.022 0.000 1.385 34 I CB -0.369 37.671 38.000 0.067 0.000 1.064 34 I HN 0.295 nan 8.210 nan 0.000 0.414 35 I N 0.069 120.579 120.570 -0.101 0.000 2.179 35 I HA -0.353 3.821 4.170 0.005 0.000 0.242 35 I C 2.695 178.752 176.117 -0.099 0.000 1.088 35 I CA 1.641 62.889 61.300 -0.087 0.000 1.357 35 I CB -0.544 37.403 38.000 -0.089 0.000 1.051 35 I HN 0.229 nan 8.210 nan 0.000 0.409 36 Y N 1.745 121.849 120.300 -0.327 0.000 2.053 36 Y HA -0.338 4.215 4.550 0.005 0.000 0.277 36 Y C 2.220 177.830 175.900 -0.482 0.000 1.159 36 Y CA 1.608 59.470 58.100 -0.396 0.000 1.125 36 Y CB -0.809 37.310 38.460 -0.568 0.000 0.969 36 Y HN 0.001 nan 8.280 nan 0.000 0.492 37 F N -0.220 119.345 119.950 -0.641 0.000 2.161 37 F HA -0.238 4.293 4.527 0.005 0.000 0.300 37 F C 2.741 178.197 175.800 -0.574 0.000 1.089 37 F CA 1.367 58.878 58.000 -0.815 0.000 1.282 37 F CB -1.447 37.364 39.000 -0.315 0.000 1.010 37 F HN 0.208 nan 8.300 nan 0.000 0.485 38 C N -0.163 119.056 119.300 -0.135 0.000 2.476 38 C HA -0.074 4.389 4.460 0.005 0.000 0.278 38 C C 2.880 177.701 174.990 -0.281 0.000 1.274 38 C CA 0.450 59.371 59.018 -0.162 0.000 1.713 38 C CB -1.229 26.554 27.740 0.071 0.000 2.039 38 C HN 0.406 nan 8.230 nan 0.000 0.484 39 L N -0.333 120.805 121.223 -0.141 0.000 2.072 39 L HA -0.138 4.205 4.340 0.005 0.000 0.205 39 L C 2.719 179.469 176.870 -0.199 0.000 1.079 39 L CA 1.474 56.299 54.840 -0.025 0.000 0.752 39 L CB -0.974 41.079 42.059 -0.009 0.000 0.906 39 L HN 0.532 nan 8.230 nan 0.000 0.436 40 H N -0.404 118.393 119.070 -0.455 0.000 2.423 40 H HA -0.064 4.495 4.556 0.006 0.000 0.297 40 H C 2.237 177.407 175.328 -0.264 0.000 1.075 40 H CA 1.175 56.948 56.048 -0.458 0.000 1.342 40 H CB 0.041 29.326 29.762 -0.794 0.000 1.395 40 H HN 0.379 nan 8.280 nan 0.000 0.530 41 G N 1.066 109.665 108.800 -0.335 0.000 2.418 41 G HA2 -0.196 3.768 3.960 0.005 0.000 0.217 41 G HA3 -0.196 3.768 3.960 0.005 0.000 0.217 41 G C 1.875 176.551 174.900 -0.372 0.000 1.158 41 G CA 0.358 45.189 45.100 -0.448 0.000 0.771 41 G HN 0.211 nan 8.290 nan 0.000 0.545 42 L N -0.193 120.825 121.223 -0.342 0.000 2.017 42 L HA -0.160 4.183 4.340 0.005 0.000 0.208 42 L C 3.002 179.935 176.870 0.106 0.000 1.073 42 L CA 1.758 56.628 54.840 0.051 0.000 0.745 42 L CB -0.478 41.719 42.059 0.231 0.000 0.894 42 L HN 0.317 nan 8.230 nan 0.000 0.432 43 Q N -0.194 119.616 119.800 0.017 0.000 2.096 43 Q HA -0.264 4.079 4.340 0.005 0.000 0.204 43 Q C 2.281 178.266 176.000 -0.025 0.000 0.982 43 Q CA 1.553 57.322 55.803 -0.057 0.000 0.850 43 Q CB -0.080 28.446 28.738 -0.353 0.000 0.901 43 Q HN 0.304 nan 8.270 nan 0.000 0.422 44 L N 1.179 122.382 121.223 -0.033 0.000 2.042 44 L HA -0.154 4.189 4.340 0.005 0.000 0.210 44 L C 2.055 178.938 176.870 0.021 0.000 1.076 44 L CA 1.706 56.526 54.840 -0.032 0.000 0.749 44 L CB -0.548 41.457 42.059 -0.090 0.000 0.893 44 L HN 0.537 nan 8.230 nan 0.000 0.432 45 I N -3.111 117.504 120.570 0.074 0.000 3.735 45 I HA 0.055 4.228 4.170 0.005 0.000 0.310 45 I C 0.189 176.377 176.117 0.119 0.000 1.270 45 I CA 0.046 61.420 61.300 0.124 0.000 1.207 45 I CB -0.570 37.553 38.000 0.204 0.000 1.013 45 I HN 0.360 nan 8.210 nan 0.000 0.452 46 Q N 1.228 121.088 119.800 0.099 0.000 2.478 46 Q HA -0.139 4.204 4.340 0.005 0.000 0.286 46 Q C -0.262 175.804 176.000 0.111 0.000 1.299 46 Q CA 0.437 56.299 55.803 0.099 0.000 0.826 46 Q CB -1.156 27.633 28.738 0.085 0.000 1.199 46 Q HN 0.597 nan 8.270 nan 0.000 0.451 47 K N -0.005 120.477 120.400 0.137 0.000 2.619 47 K HA 0.210 4.533 4.320 0.005 0.000 0.201 47 K C -0.593 176.079 176.600 0.120 0.000 1.090 47 K CA -0.226 56.127 56.287 0.111 0.000 1.063 47 K CB 0.340 32.910 32.500 0.118 0.000 0.810 47 K HN 0.189 nan 8.250 nan 0.000 0.506 48 F N 2.594 122.557 119.950 0.022 0.000 2.434 48 F HA 0.113 4.642 4.527 0.004 0.000 0.358 48 F C 0.400 176.221 175.800 0.035 0.000 1.136 48 F CA 0.311 58.352 58.000 0.067 0.000 1.157 48 F CB 0.473 39.518 39.000 0.075 0.000 1.167 48 F HN 0.020 nan 8.300 nan 0.000 0.539 49 Q N 5.628 125.184 119.800 -0.406 0.000 2.088 49 Q HA 0.179 4.522 4.340 0.005 0.000 0.270 49 Q C -0.934 174.806 176.000 -0.433 0.000 0.854 49 Q CA -0.385 55.230 55.803 -0.312 0.000 1.104 49 Q CB 0.472 29.083 28.738 -0.212 0.000 1.251 49 Q HN 0.494 nan 8.270 nan 0.000 0.436 50 F N 1.902 121.545 119.950 -0.511 0.000 2.518 50 F HA 0.046 4.575 4.527 0.004 0.000 0.359 50 F C 1.656 177.358 175.800 -0.164 0.000 1.118 50 F CA -0.061 57.746 58.000 -0.321 0.000 1.287 50 F CB 0.477 39.246 39.000 -0.385 0.000 1.132 50 F HN -0.020 nan 8.300 nan 0.000 0.587 51 T N -0.600 113.990 114.554 0.060 0.000 2.813 51 T HA 0.073 4.426 4.350 0.005 0.000 0.297 51 T C 1.193 175.935 174.700 0.071 0.000 1.036 51 T CA -0.836 61.287 62.100 0.038 0.000 1.044 51 T CB 0.593 69.468 68.868 0.012 0.000 0.993 51 T HN 0.495 nan 8.240 nan 0.000 0.535 52 N N 0.326 119.057 118.700 0.051 0.000 2.149 52 N HA -0.156 4.587 4.740 0.005 0.000 0.188 52 N C 1.878 177.422 175.510 0.056 0.000 1.019 52 N CA 1.552 54.636 53.050 0.058 0.000 0.857 52 N CB -0.565 37.949 38.487 0.045 0.000 0.997 52 N HN 0.840 nan 8.380 nan 0.000 0.426 53 Q N 0.900 120.721 119.800 0.036 0.000 2.084 53 Q HA -0.115 4.229 4.340 0.005 0.000 0.202 53 Q C 1.515 177.527 176.000 0.019 0.000 0.978 53 Q CA 1.350 57.166 55.803 0.021 0.000 0.844 53 Q CB 0.069 28.801 28.738 -0.011 0.000 0.898 53 Q HN 0.432 nan 8.270 nan 0.000 0.426 54 E N 0.326 120.542 120.200 0.026 0.000 2.077 54 E HA -0.195 4.158 4.350 0.005 0.000 0.193 54 E C 2.153 178.812 176.600 0.097 0.000 0.989 54 E CA 1.243 57.659 56.400 0.026 0.000 0.800 54 E CB -0.149 29.705 29.700 0.256 0.000 0.746 54 E HN 0.398 nan 8.360 nan 0.000 0.452 55 L N 0.696 121.999 121.223 0.134 0.000 2.012 55 L HA -0.228 4.115 4.340 0.005 0.000 0.210 55 L C 2.502 179.448 176.870 0.127 0.000 1.073 55 L CA 1.158 56.080 54.840 0.136 0.000 0.748 55 L CB -0.434 41.703 42.059 0.130 0.000 0.891 55 L HN 0.175 nan 8.230 nan 0.000 0.431 56 I N -1.717 118.913 120.570 0.099 0.000 2.252 56 I HA -0.320 3.853 4.170 0.005 0.000 0.245 56 I C 2.538 178.704 176.117 0.081 0.000 1.102 56 I CA 1.246 62.599 61.300 0.089 0.000 1.385 56 I CB -0.342 37.703 38.000 0.074 0.000 1.064 56 I HN 0.167 nan 8.210 nan 0.000 0.414 57 Y N 0.890 121.132 120.300 -0.096 0.000 2.145 57 Y HA -0.324 4.229 4.550 0.005 0.000 0.286 57 Y C 2.331 178.161 175.900 -0.116 0.000 1.145 57 Y CA 1.801 59.790 58.100 -0.185 0.000 1.148 57 Y CB -0.338 37.875 38.460 -0.412 0.000 0.981 57 Y HN 0.067 nan 8.280 nan 0.000 0.507 58 Y N 0.640 121.043 120.300 0.172 0.000 2.337 58 Y HA -0.097 4.456 4.550 0.005 0.000 0.293 58 Y C 2.587 178.566 175.900 0.131 0.000 1.123 58 Y CA 1.444 59.615 58.100 0.118 0.000 1.201 58 Y CB -0.622 37.873 38.460 0.058 0.000 1.011 58 Y HN 0.199 nan 8.280 nan 0.000 0.545 59 R N 0.017 120.652 120.500 0.224 0.000 2.115 59 R HA -0.089 4.255 4.340 0.005 0.000 0.226 59 R C 1.346 177.731 176.300 0.142 0.000 1.100 59 R CA 1.442 57.649 56.100 0.178 0.000 0.980 59 R CB -0.545 29.848 30.300 0.155 0.000 0.875 59 R HN 0.161 nan 8.270 nan 0.000 0.445 60 N N 0.873 119.625 118.700 0.086 0.000 2.166 60 N HA -0.168 4.576 4.740 0.005 0.000 0.186 60 N C 1.383 176.923 175.510 0.050 0.000 1.019 60 N CA 1.213 54.285 53.050 0.036 0.000 0.856 60 N CB -0.435 38.035 38.487 -0.029 0.000 0.993 60 N HN 0.231 nan 8.380 nan 0.000 0.426 61 F N 1.791 121.683 119.950 -0.096 0.000 2.102 61 F HA -0.108 4.422 4.527 0.005 0.000 0.298 61 F C 1.958 177.857 175.800 0.164 0.000 1.105 61 F CA 1.027 59.006 58.000 -0.035 0.000 1.239 61 F CB -0.180 38.810 39.000 -0.018 0.000 0.991 61 F HN -0.126 nan 8.300 nan 0.000 0.474 62 I N 0.632 121.288 120.570 0.143 0.000 2.163 62 I HA -0.302 3.871 4.170 0.005 0.000 0.243 62 I C 2.525 178.770 176.117 0.214 0.000 1.085 62 I CA 1.196 62.574 61.300 0.131 0.000 1.347 62 I CB -1.360 36.696 38.000 0.095 0.000 1.044 62 I HN 0.182 nan 8.210 nan 0.000 0.408 63 I N 1.095 121.763 120.570 0.163 0.000 2.163 63 I HA -0.250 3.923 4.170 0.005 0.000 0.240 63 I C 2.223 178.362 176.117 0.036 0.000 1.081 63 I CA 1.404 62.793 61.300 0.148 0.000 1.353 63 I CB -1.506 36.555 38.000 0.102 0.000 1.054 63 I HN 0.275 nan 8.210 nan 0.000 0.407 64 N N 0.663 119.353 118.700 -0.017 0.000 2.166 64 N HA -0.164 4.579 4.740 0.005 0.000 0.186 64 N C 1.781 177.204 175.510 -0.145 0.000 1.019 64 N CA 1.027 54.032 53.050 -0.074 0.000 0.856 64 N CB -0.169 38.277 38.487 -0.069 0.000 0.993 64 N HN 0.421 nan 8.380 nan 0.000 0.426 65 Q N -1.150 118.506 119.800 -0.239 0.000 2.339 65 Q HA 0.186 4.530 4.340 0.005 0.000 0.205 65 Q C 0.959 176.662 176.000 -0.494 0.000 0.925 65 Q CA 0.569 56.096 55.803 -0.460 0.000 0.898 65 Q CB 0.197 28.390 28.738 -0.908 0.000 1.013 65 Q HN 0.409 nan 8.270 nan 0.000 0.504 66 F N -1.122 118.761 119.950 -0.112 0.000 2.752 66 F HA 0.293 4.823 4.527 0.005 0.000 0.310 66 F C 0.943 176.703 175.800 -0.067 0.000 1.097 66 F CA -0.310 57.697 58.000 0.011 0.000 1.238 66 F CB 0.648 39.732 39.000 0.140 0.000 1.061 66 F HN -0.070 nan 8.300 nan 0.000 0.591 67 M N 2.022 121.563 119.600 -0.098 0.000 2.185 67 M HA 0.361 4.844 4.480 0.005 0.000 0.357 67 M C -0.877 175.161 176.300 -0.437 0.000 1.260 67 M CA 0.060 54.965 55.300 -0.658 0.000 1.124 67 M CB 0.716 32.927 32.600 -0.648 0.000 1.600 67 M HN -0.057 nan 8.290 nan 0.000 0.467 68 I N 4.329 124.589 120.570 -0.515 0.000 2.354 68 I HA 0.318 4.491 4.170 0.005 0.000 0.292 68 I C -0.476 175.446 176.117 -0.325 0.000 0.989 68 I CA -0.270 60.830 61.300 -0.334 0.000 1.188 68 I CB 1.509 39.324 38.000 -0.307 0.000 1.342 68 I HN 0.673 nan 8.210 nan 0.000 0.457 69 E N 6.378 126.448 120.200 -0.216 0.000 2.274 69 E HA 0.376 4.729 4.350 0.005 0.000 0.269 69 E C -1.489 175.046 176.600 -0.109 0.000 0.891 69 E CA -0.587 55.713 56.400 -0.166 0.000 0.784 69 E CB 1.573 31.188 29.700 -0.143 0.000 1.225 69 E HN 0.776 nan 8.360 nan 0.000 0.412 70 N N 2.519 121.170 118.700 -0.082 0.000 3.439 70 N HA 0.292 5.035 4.740 0.005 0.000 0.343 70 N C 0.122 175.620 175.510 -0.019 0.000 1.597 70 N CA -0.643 52.378 53.050 -0.048 0.000 0.733 70 N CB -0.017 38.443 38.487 -0.044 0.000 1.973 70 N HN 0.202 nan 8.380 nan 0.000 0.646 71 N N -0.752 117.948 118.700 0.000 0.000 2.381 71 N HA -0.032 4.712 4.740 0.005 0.000 0.182 71 N C 0.703 176.236 175.510 0.038 0.000 1.025 71 N CA 1.021 54.081 53.050 0.017 0.000 0.888 71 N CB -0.028 38.471 38.487 0.020 0.000 0.965 71 N HN 0.563 nan 8.380 nan 0.000 0.438 72 Q N -0.486 119.352 119.800 0.063 0.000 2.387 72 Q HA 0.273 4.616 4.340 0.005 0.000 0.212 72 Q C 0.621 176.650 176.000 0.050 0.000 0.925 72 Q CA 0.453 56.309 55.803 0.088 0.000 0.901 72 Q CB 0.913 29.762 28.738 0.186 0.000 1.020 72 Q HN 0.361 nan 8.270 nan 0.000 0.545 73 I N -2.570 118.003 120.570 0.005 0.000 2.969 73 I HA 0.552 4.725 4.170 0.005 0.000 0.307 73 I C -1.131 174.909 176.117 -0.128 0.000 1.149 73 I CA -1.405 59.860 61.300 -0.058 0.000 1.008 73 I CB 2.173 40.086 38.000 -0.146 0.000 1.232 73 I HN -0.158 nan 8.210 nan 0.000 0.435 74 I N 2.484 122.961 120.570 -0.154 0.000 2.509 74 I HA 0.642 4.816 4.170 0.005 0.000 0.293 74 I C -0.081 175.778 176.117 -0.430 0.000 1.020 74 I CA -0.245 60.901 61.300 -0.257 0.000 1.088 74 I CB 1.993 39.893 38.000 -0.167 0.000 1.267 74 I HN 0.805 nan 8.210 nan 0.000 0.430 75 S N 4.380 119.720 115.700 -0.601 0.000 2.727 75 S HA 0.693 5.167 4.470 0.005 0.000 0.278 75 S C -1.809 172.410 174.600 -0.636 0.000 1.186 75 S CA -0.472 57.280 58.200 -0.747 0.000 0.836 75 S CB 1.172 63.580 63.200 -1.320 0.000 1.186 75 S HN 0.323 nan 8.310 nan 0.000 0.499 76 F N 1.950 121.689 119.950 -0.351 0.000 2.551 76 F HA 0.579 5.109 4.527 0.005 0.000 0.316 76 F C 0.499 176.234 175.800 -0.109 0.000 1.089 76 F CA -0.960 56.944 58.000 -0.159 0.000 0.915 76 F CB 1.795 40.730 39.000 -0.108 0.000 1.186 76 F HN 0.607 nan 8.300 nan 0.000 0.456 77 R N -0.104 120.471 120.500 0.126 0.000 2.560 77 R HA 0.389 4.733 4.340 0.005 0.000 0.270 77 R C 0.762 177.179 176.300 0.195 0.000 1.074 77 R CA 0.071 56.220 56.100 0.080 0.000 1.140 77 R CB 0.987 31.293 30.300 0.010 0.000 1.073 77 R HN 0.770 nan 8.270 nan 0.000 0.527 78 S N 0.509 116.248 115.700 0.066 0.000 2.414 78 S HA -0.040 4.433 4.470 0.005 0.000 0.227 78 S C 0.309 174.988 174.600 0.132 0.000 1.022 78 S CA 0.492 58.741 58.200 0.081 0.000 0.958 78 S CB 0.063 63.252 63.200 -0.020 0.000 0.797 78 S HN 0.697 nan 8.310 nan 0.000 0.493 79 T N 2.386 116.918 114.554 -0.037 0.000 2.949 79 T HA 0.336 4.689 4.350 0.005 0.000 0.300 79 T C 0.664 175.116 174.700 -0.414 0.000 0.988 79 T CA -0.586 61.370 62.100 -0.241 0.000 0.993 79 T CB 1.366 70.015 68.868 -0.366 0.000 0.984 79 T HN 0.534 nan 8.240 nan 0.000 0.442 80 H N 2.051 120.809 119.070 -0.520 0.000 2.421 80 H HA -0.155 4.404 4.556 0.006 0.000 0.298 80 H C 1.600 176.758 175.328 -0.284 0.000 1.087 80 H CA 1.637 57.274 56.048 -0.684 0.000 1.330 80 H CB -0.397 28.763 29.762 -1.003 0.000 1.388 80 H HN 0.857 nan 8.280 nan 0.000 0.526 81 Y N -1.218 119.058 120.300 -0.041 0.000 2.616 81 Y HA 0.124 4.678 4.550 0.005 0.000 0.296 81 Y C 1.459 177.334 175.900 -0.041 0.000 1.154 81 Y CA -0.294 57.831 58.100 0.042 0.000 1.325 81 Y CB -0.933 37.517 38.460 -0.017 0.000 1.007 81 Y HN -0.062 nan 8.280 nan 0.000 0.542 82 F N 2.318 122.203 119.950 -0.109 0.000 2.641 82 F HA -0.137 4.394 4.527 0.005 0.000 0.298 82 F C 2.457 178.256 175.800 -0.001 0.000 1.146 82 F CA 1.078 59.067 58.000 -0.018 0.000 1.464 82 F CB -0.191 38.769 39.000 -0.066 0.000 1.101 82 F HN 0.310 nan 8.300 nan 0.000 0.585 83 Q N 0.688 120.551 119.800 0.104 0.000 2.364 83 Q HA -0.156 4.187 4.340 0.005 0.000 0.207 83 Q C 1.167 177.188 176.000 0.035 0.000 0.970 83 Q CA 1.181 57.009 55.803 0.042 0.000 0.888 83 Q CB -0.474 28.253 28.738 -0.018 0.000 0.951 83 Q HN 0.320 nan 8.270 nan 0.000 0.469 84 K N 1.434 121.858 120.400 0.039 0.000 2.522 84 K HA 0.038 4.361 4.320 0.005 0.000 0.194 84 K C 1.030 177.635 176.600 0.008 0.000 1.026 84 K CA 0.802 57.099 56.287 0.016 0.000 1.119 84 K CB 0.374 32.881 32.500 0.012 0.000 0.856 84 K HN 0.453 nan 8.250 nan 0.000 0.513 85 T N -1.174 113.404 114.554 0.039 0.000 2.759 85 T HA 0.125 4.478 4.350 0.005 0.000 0.181 85 T C 0.400 175.147 174.700 0.080 0.000 0.682 85 T CA -0.067 62.073 62.100 0.067 0.000 2.176 85 T CB -0.022 68.930 68.868 0.141 0.000 2.720 85 T HN 0.210 nan 8.240 nan 0.000 0.380 86 N N -1.138 117.633 118.700 0.118 0.000 3.277 86 N HA 0.207 4.951 4.740 0.005 0.000 0.278 86 N C 0.441 175.978 175.510 0.045 0.000 1.544 86 N CA -0.792 52.301 53.050 0.071 0.000 0.869 86 N CB 0.946 39.483 38.487 0.084 0.000 1.584 86 N HN 0.485 nan 8.380 nan 0.000 0.564 87 Q N -0.268 119.512 119.800 -0.033 0.000 2.170 87 Q HA -0.023 4.320 4.340 0.005 0.000 0.203 87 Q C 0.854 176.821 176.000 -0.056 0.000 0.976 87 Q CA 1.559 57.286 55.803 -0.127 0.000 0.858 87 Q CB -0.036 28.469 28.738 -0.389 0.000 0.907 87 Q HN 0.568 nan 8.270 nan 0.000 0.433 88 K N -0.875 119.507 120.400 -0.030 0.000 2.097 88 K HA -0.145 4.179 4.320 0.005 0.000 0.205 88 K C 0.754 177.123 176.600 -0.384 0.000 1.050 88 K CA 1.154 57.332 56.287 -0.182 0.000 0.938 88 K CB 0.158 32.462 32.500 -0.327 0.000 0.718 88 K HN 0.264 nan 8.250 nan 0.000 0.442 89 Y N -0.366 120.013 120.300 0.130 0.000 2.612 89 Y HA 0.134 4.688 4.550 0.005 0.000 0.250 89 Y C -0.184 175.836 175.900 0.199 0.000 1.175 89 Y CA -0.839 57.352 58.100 0.152 0.000 1.205 89 Y CB 0.538 39.086 38.460 0.147 0.000 1.201 89 Y HN -0.103 nan 8.280 nan 0.000 0.532 90 D N 0.678 121.217 120.400 0.231 0.000 2.557 90 D HA 0.209 4.852 4.640 0.005 0.000 0.236 90 D C -0.721 175.651 176.300 0.119 0.000 1.154 90 D CA -0.036 54.073 54.000 0.181 0.000 0.985 90 D CB -0.340 40.527 40.800 0.113 0.000 1.010 90 D HN 0.055 nan 8.370 nan 0.000 0.516 91 C N 4.560 123.920 119.300 0.100 0.000 2.536 91 C HA 0.471 4.934 4.460 0.005 0.000 0.396 91 C C -1.719 173.283 174.990 0.020 0.000 1.279 91 C CA -1.187 57.891 59.018 0.100 0.000 2.148 91 C CB 0.709 28.505 27.740 0.094 0.000 2.584 91 C HN 0.528 nan 8.230 nan 0.000 0.579 92 P HA 0.171 nan 4.420 nan 0.000 0.277 92 P C -1.022 176.297 177.300 0.030 0.000 1.240 92 P CA -0.135 62.890 63.100 -0.126 0.000 0.798 92 P CB 0.709 32.193 31.700 -0.359 0.000 0.979 93 N N 2.174 120.887 118.700 0.022 0.000 2.430 93 N HA 0.117 4.860 4.740 0.005 0.000 0.290 93 N C 0.591 176.232 175.510 0.217 0.000 1.063 93 N CA -0.446 52.687 53.050 0.138 0.000 0.883 93 N CB 1.758 40.287 38.487 0.070 0.000 1.465 93 N HN 0.272 nan 8.380 nan 0.000 0.493 94 L N 3.426 124.841 121.223 0.319 0.000 2.017 94 L HA -0.173 4.171 4.340 0.005 0.000 0.208 94 L C 2.291 179.187 176.870 0.043 0.000 1.073 94 L CA 2.075 57.077 54.840 0.270 0.000 0.745 94 L CB -0.213 41.885 42.059 0.066 0.000 0.894 94 L HN 0.741 nan 8.230 nan 0.000 0.432 95 S N -1.838 113.872 115.700 0.016 0.000 2.382 95 S HA -0.181 4.292 4.470 0.005 0.000 0.228 95 S C 1.995 176.582 174.600 -0.022 0.000 1.027 95 S CA 1.395 59.566 58.200 -0.050 0.000 0.991 95 S CB -0.602 62.656 63.200 0.098 0.000 0.823 95 S HN 0.461 nan 8.310 nan 0.000 0.469 96 S N 1.542 117.271 115.700 0.048 0.000 2.382 96 S HA -0.077 4.396 4.470 0.005 0.000 0.228 96 S C 2.020 176.542 174.600 -0.129 0.000 1.027 96 S CA 1.649 59.862 58.200 0.023 0.000 0.991 96 S CB -0.905 62.334 63.200 0.066 0.000 0.823 96 S HN 0.747 nan 8.310 nan 0.000 0.469 97 T N 3.055 117.551 114.554 -0.098 0.000 2.777 97 T HA 0.011 4.365 4.350 0.005 0.000 0.266 97 T C 1.752 176.190 174.700 -0.437 0.000 1.040 97 T CA 0.766 62.773 62.100 -0.156 0.000 1.141 97 T CB -0.376 68.518 68.868 0.044 0.000 0.868 97 T HN 0.203 nan 8.240 nan 0.000 0.444 98 L N 0.391 121.313 121.223 -0.501 0.000 1.976 98 L HA -0.083 4.261 4.340 0.005 0.000 0.209 98 L C 2.176 178.452 176.870 -0.991 0.000 1.071 98 L CA 2.147 56.486 54.840 -0.835 0.000 0.746 98 L CB -0.935 40.503 42.059 -1.036 0.000 0.890 98 L HN 0.222 nan 8.230 nan 0.000 0.432 99 F N 0.688 120.236 119.950 -0.671 0.000 2.171 99 F HA -0.137 4.393 4.527 0.005 0.000 0.300 99 F C 2.737 178.198 175.800 -0.565 0.000 1.090 99 F CA 1.206 58.810 58.000 -0.661 0.000 1.293 99 F CB -1.158 37.510 39.000 -0.554 0.000 1.013 99 F HN 0.205 nan 8.300 nan 0.000 0.486 100 A N 0.369 122.869 122.820 -0.533 0.000 1.883 100 A HA -0.153 4.170 4.320 0.005 0.000 0.217 100 A C 2.266 179.472 177.584 -0.630 0.000 1.186 100 A CA 1.598 53.169 52.037 -0.777 0.000 0.624 100 A CB -1.123 16.836 19.000 -1.736 0.000 0.822 100 A HN 0.391 nan 8.150 nan 0.000 0.444 101 L N -1.979 118.856 121.223 -0.648 0.000 2.046 101 L HA -0.185 4.158 4.340 0.005 0.000 0.208 101 L C 2.592 179.398 176.870 -0.106 0.000 1.077 101 L CA 1.128 55.689 54.840 -0.466 0.000 0.747 101 L CB -0.656 41.092 42.059 -0.519 0.000 0.896 101 L HN 0.385 nan 8.230 nan 0.000 0.432 102 Y N 0.708 120.850 120.300 -0.263 0.000 2.207 102 Y HA -0.219 4.334 4.550 0.006 0.000 0.287 102 Y C 2.626 178.604 175.900 0.129 0.000 1.156 102 Y CA 0.797 58.841 58.100 -0.093 0.000 1.182 102 Y CB -0.814 37.427 38.460 -0.364 0.000 0.979 102 Y HN 0.310 nan 8.280 nan 0.000 0.521 103 N N -0.024 118.779 118.700 0.171 0.000 2.142 103 N HA -0.113 4.630 4.740 0.005 0.000 0.186 103 N C 2.086 177.658 175.510 0.103 0.000 1.023 103 N CA 0.885 54.011 53.050 0.127 0.000 0.852 103 N CB -0.633 37.854 38.487 0.001 0.000 0.998 103 N HN 0.317 nan 8.380 nan 0.000 0.424 104 L N 0.329 121.601 121.223 0.081 0.000 2.046 104 L HA -0.148 4.195 4.340 0.005 0.000 0.208 104 L C 2.255 179.304 176.870 0.299 0.000 1.077 104 L CA 0.627 55.572 54.840 0.175 0.000 0.747 104 L CB -0.429 41.728 42.059 0.162 0.000 0.896 104 L HN 0.126 nan 8.230 nan 0.000 0.432 105 L N 0.138 121.581 121.223 0.366 0.000 2.012 105 L HA -0.226 4.117 4.340 0.005 0.000 0.210 105 L C 2.288 179.268 176.870 0.183 0.000 1.073 105 L CA 1.725 56.835 54.840 0.449 0.000 0.748 105 L CB -0.438 41.912 42.059 0.485 0.000 0.891 105 L HN 0.110 nan 8.230 nan 0.000 0.431 106 I N -1.229 119.355 120.570 0.024 0.000 2.493 106 I HA -0.244 3.929 4.170 0.005 0.000 0.254 106 I C 1.603 177.617 176.117 -0.172 0.000 1.160 106 I CA 0.897 62.035 61.300 -0.271 0.000 1.445 106 I CB 0.140 37.791 38.000 -0.581 0.000 1.086 106 I HN 0.219 nan 8.210 nan 0.000 0.433 107 L N 0.741 121.971 121.223 0.012 0.000 2.627 107 L HA 0.069 4.413 4.340 0.005 0.000 0.232 107 L C 0.632 177.559 176.870 0.094 0.000 1.150 107 L CA 0.191 55.090 54.840 0.097 0.000 0.917 107 L CB -0.387 41.745 42.059 0.122 0.000 1.104 107 L HN 0.149 nan 8.230 nan 0.000 0.445 108 K N -0.562 119.857 120.400 0.032 0.000 3.129 108 K HA -0.181 4.143 4.320 0.005 0.000 0.273 108 K C 0.441 177.198 176.600 0.260 0.000 1.123 108 K CA 0.495 56.831 56.287 0.083 0.000 0.800 108 K CB -1.717 30.778 32.500 -0.007 0.000 1.238 108 K HN 0.295 nan 8.250 nan 0.000 0.492 109 S N 1.731 117.598 115.700 0.279 0.000 2.510 109 S HA 0.200 4.673 4.470 0.005 0.000 0.279 109 S C -1.899 172.853 174.600 0.254 0.000 1.284 109 S CA -1.282 57.073 58.200 0.259 0.000 1.059 109 S CB 0.576 63.946 63.200 0.283 0.000 0.901 109 S HN 0.075 nan 8.310 nan 0.000 0.491 110 P HA 0.161 nan 4.420 nan 0.000 0.225 110 P C 0.021 177.210 177.300 -0.186 0.000 1.813 110 P CA -0.405 62.688 63.100 -0.012 0.000 1.013 110 P CB -0.858 30.797 31.700 -0.075 0.000 1.961 111 Y N 0.259 120.607 120.300 0.081 0.000 2.574 111 Y HA -0.173 4.381 4.550 0.006 0.000 0.294 111 Y C 2.158 178.042 175.900 -0.027 0.000 1.142 111 Y CA 0.491 58.624 58.100 0.055 0.000 1.314 111 Y CB -1.723 36.839 38.460 0.170 0.000 0.991 111 Y HN 0.302 nan 8.280 nan 0.000 0.555 112 H N 0.017 118.887 119.070 -0.334 0.000 2.518 112 H HA -0.052 4.507 4.556 0.004 0.000 0.289 112 H C 1.264 176.440 175.328 -0.253 0.000 1.051 112 H CA 1.428 57.076 56.048 -0.667 0.000 1.280 112 H CB -1.160 27.886 29.762 -1.193 0.000 1.380 112 H HN 0.522 nan 8.280 nan 0.000 0.566 113 T N -2.268 111.967 114.554 -0.532 0.000 3.086 113 T HA 0.295 4.648 4.350 0.005 0.000 0.250 113 T C 1.662 176.303 174.700 -0.099 0.000 1.074 113 T CA 0.019 61.931 62.100 -0.313 0.000 0.988 113 T CB -0.164 68.476 68.868 -0.380 0.000 0.988 113 T HN 0.357 nan 8.240 nan 0.000 0.530 114 I N -0.555 120.010 120.570 -0.008 0.000 4.624 114 I HA 0.451 4.625 4.170 0.005 0.000 0.327 114 I C -0.040 176.140 176.117 0.106 0.000 1.295 114 I CA -0.142 61.189 61.300 0.052 0.000 1.267 114 I CB 1.014 39.058 38.000 0.072 0.000 1.249 114 I HN 0.127 nan 8.210 nan 0.000 0.440 115 I N 2.257 122.948 120.570 0.201 0.000 2.390 115 I HA 0.185 4.358 4.170 0.005 0.000 0.283 115 I C -0.273 176.029 176.117 0.309 0.000 1.016 115 I CA -0.504 60.942 61.300 0.244 0.000 1.151 115 I CB 0.953 39.144 38.000 0.319 0.000 1.293 115 I HN 0.092 nan 8.210 nan 0.000 0.458 116 N N 6.691 125.503 118.700 0.187 0.000 2.427 116 N HA 0.015 4.758 4.740 0.005 0.000 0.269 116 N C 1.313 176.909 175.510 0.144 0.000 1.235 116 N CA 0.091 53.248 53.050 0.179 0.000 0.934 116 N CB 0.850 39.395 38.487 0.098 0.000 1.121 116 N HN 0.635 nan 8.380 nan 0.000 0.480 117 R N 3.651 124.230 120.500 0.132 0.000 2.148 117 R HA -0.063 4.281 4.340 0.005 0.000 0.223 117 R C 1.639 177.944 176.300 0.008 0.000 1.088 117 R CA 0.904 56.982 56.100 -0.037 0.000 0.985 117 R CB -0.062 30.004 30.300 -0.389 0.000 0.880 117 R HN 0.446 nan 8.270 nan 0.000 0.451 118 K N 1.469 121.902 120.400 0.056 0.000 2.097 118 K HA -0.127 4.196 4.320 0.005 0.000 0.206 118 K C 1.566 178.187 176.600 0.036 0.000 1.049 118 K CA 1.612 57.934 56.287 0.057 0.000 0.933 118 K CB 0.089 32.629 32.500 0.066 0.000 0.717 118 K HN 0.234 nan 8.250 nan 0.000 0.442 119 K N 0.248 120.670 120.400 0.036 0.000 2.155 119 K HA -0.024 4.299 4.320 0.005 0.000 0.203 119 K C 2.034 178.653 176.600 0.032 0.000 1.052 119 K CA 0.647 56.949 56.287 0.026 0.000 0.948 119 K CB 0.085 32.591 32.500 0.010 0.000 0.728 119 K HN 0.155 nan 8.250 nan 0.000 0.448 120 I N 1.070 121.656 120.570 0.026 0.000 2.202 120 I HA -0.211 3.962 4.170 0.005 0.000 0.242 120 I C 2.227 178.364 176.117 0.034 0.000 1.091 120 I CA 1.274 62.604 61.300 0.050 0.000 1.368 120 I CB -0.566 37.444 38.000 0.016 0.000 1.058 120 I HN 0.215 nan 8.210 nan 0.000 0.410 121 M N 0.179 119.742 119.600 -0.063 0.000 2.159 121 M HA -0.196 4.287 4.480 0.005 0.000 0.263 121 M C 1.966 178.231 176.300 -0.057 0.000 1.063 121 M CA 1.416 56.634 55.300 -0.137 0.000 1.110 121 M CB -1.816 30.648 32.600 -0.226 0.000 1.374 121 M HN 0.254 nan 8.290 nan 0.000 0.411 122 N N 0.627 119.327 118.700 0.000 0.000 2.120 122 N HA -0.172 4.571 4.740 0.005 0.000 0.188 122 N C 1.493 177.022 175.510 0.032 0.000 1.024 122 N CA 1.078 54.139 53.050 0.018 0.000 0.852 122 N CB -0.332 38.178 38.487 0.038 0.000 1.003 122 N HN 0.245 nan 8.380 nan 0.000 0.424 123 F N 1.174 121.070 119.950 -0.090 0.000 2.069 123 F HA -0.105 4.426 4.527 0.005 0.000 0.298 123 F C 1.877 177.637 175.800 -0.068 0.000 1.113 123 F CA 1.377 59.307 58.000 -0.116 0.000 1.214 123 F CB -0.669 38.246 39.000 -0.142 0.000 0.978 123 F HN 0.058 nan 8.300 nan 0.000 0.474 124 L N -0.595 120.430 121.223 -0.330 0.000 2.012 124 L HA -0.309 4.035 4.340 0.005 0.000 0.210 124 L C 2.742 179.547 176.870 -0.108 0.000 1.073 124 L CA 1.570 56.209 54.840 -0.336 0.000 0.748 124 L CB -1.271 40.659 42.059 -0.216 0.000 0.891 124 L HN 0.298 nan 8.230 nan 0.000 0.431 125 C N 0.232 119.481 119.300 -0.085 0.000 2.398 125 C HA -0.204 4.259 4.460 0.005 0.000 0.276 125 C C 2.735 177.647 174.990 -0.130 0.000 1.222 125 C CA 0.944 59.917 59.018 -0.076 0.000 1.746 125 C CB -0.841 26.866 27.740 -0.055 0.000 2.039 125 C HN 0.434 nan 8.230 nan 0.000 0.470 126 K N -0.611 119.711 120.400 -0.129 0.000 2.360 126 K HA -0.121 4.202 4.320 0.005 0.000 0.201 126 K C 1.625 178.123 176.600 -0.170 0.000 1.046 126 K CA 1.160 57.377 56.287 -0.117 0.000 0.945 126 K CB -0.221 32.252 32.500 -0.046 0.000 0.750 126 K HN 0.555 nan 8.250 nan 0.000 0.464 127 C N 0.619 119.774 119.300 -0.241 0.000 2.618 127 C HA 0.051 4.515 4.460 0.005 0.000 0.264 127 C C 1.096 175.891 174.990 -0.325 0.000 1.334 127 C CA -0.459 58.431 59.018 -0.213 0.000 1.731 127 C CB -0.653 26.955 27.740 -0.220 0.000 1.852 127 C HN 0.439 nan 8.230 nan 0.000 0.566 128 Q N 1.207 120.691 119.800 -0.525 0.000 2.279 128 Q HA 0.362 4.706 4.340 0.005 0.000 0.256 128 Q C -0.667 175.008 176.000 -0.542 0.000 0.937 128 Q CA -0.044 55.172 55.803 -0.978 0.000 0.933 128 Q CB 0.913 29.028 28.738 -1.039 0.000 1.189 128 Q HN 0.265 nan 8.270 nan 0.000 0.417 129 V N 5.687 125.291 119.914 -0.516 0.000 2.529 129 V HA -0.030 4.093 4.120 0.005 0.000 0.292 129 V C 0.883 176.835 176.094 -0.237 0.000 1.028 129 V CA 0.160 62.281 62.300 -0.298 0.000 1.074 129 V CB 0.854 32.531 31.823 -0.243 0.000 0.958 129 V HN 0.835 nan 8.190 nan 0.000 0.481 130 K N 2.224 122.528 120.400 -0.161 0.000 2.284 130 K HA 0.227 4.551 4.320 0.005 0.000 0.198 130 K C 0.128 176.681 176.600 -0.080 0.000 1.048 130 K CA 0.498 56.713 56.287 -0.120 0.000 0.987 130 K CB 0.261 32.703 32.500 -0.097 0.000 0.800 130 K HN 0.709 nan 8.250 nan 0.000 0.486 131 D N -1.147 119.213 120.400 -0.066 0.000 2.583 131 D HA 0.451 5.094 4.640 0.005 0.000 0.248 131 D C 0.249 176.533 176.300 -0.026 0.000 1.209 131 D CA 0.119 54.095 54.000 -0.039 0.000 0.848 131 D CB 2.258 43.038 40.800 -0.034 0.000 1.431 131 D HN 0.115 nan 8.370 nan 0.000 0.436 132 G N 0.075 108.866 108.800 -0.014 0.000 2.627 132 G HA2 -0.235 3.729 3.960 0.005 0.000 0.214 132 G HA3 -0.235 3.729 3.960 0.005 0.000 0.214 132 G C 0.520 175.423 174.900 0.006 0.000 1.331 132 G CA -0.070 45.026 45.100 -0.007 0.000 0.891 132 G HN 0.503 nan 8.290 nan 0.000 0.539 133 I N 0.625 121.199 120.570 0.006 0.000 2.676 133 I HA 0.066 4.239 4.170 0.005 0.000 0.259 133 I C 1.752 177.898 176.117 0.049 0.000 1.194 133 I CA 1.651 62.955 61.300 0.007 0.000 1.473 133 I CB -0.108 37.884 38.000 -0.014 0.000 1.096 133 I HN 0.422 nan 8.210 nan 0.000 0.443 134 N N 0.963 119.717 118.700 0.091 0.000 2.235 134 N HA 0.021 4.764 4.740 0.005 0.000 0.209 134 N C 0.165 175.790 175.510 0.191 0.000 1.122 134 N CA -0.003 53.194 53.050 0.246 0.000 0.845 134 N CB -0.071 38.534 38.487 0.197 0.000 1.004 134 N HN 0.317 nan 8.380 nan 0.000 0.499 135 K N 0.518 120.972 120.400 0.090 0.000 2.511 135 K HA 0.008 4.332 4.320 0.005 0.000 0.277 135 K C 1.122 177.732 176.600 0.016 0.000 1.025 135 K CA 1.278 57.571 56.287 0.010 0.000 1.112 135 K CB -0.082 32.423 32.500 0.008 0.000 0.859 135 K HN 0.303 nan 8.250 nan 0.000 0.485 136 G N 2.370 111.063 108.800 -0.179 0.000 2.279 136 G HA2 -0.233 3.730 3.960 0.005 0.000 0.223 136 G HA3 -0.233 3.730 3.960 0.005 0.000 0.223 136 G C 0.459 175.012 174.900 -0.579 0.000 1.015 136 G CA -0.124 44.827 45.100 -0.248 0.000 0.621 136 G HN 0.989 nan 8.290 nan 0.000 0.506 137 G N -0.461 107.720 108.800 -1.032 0.000 2.616 137 G HA2 0.553 4.516 3.960 0.005 0.000 0.268 137 G HA3 0.553 4.516 3.960 0.005 0.000 0.268 137 G C -0.607 173.765 174.900 -0.880 0.000 1.213 137 G CA -0.475 43.681 45.100 -1.574 0.000 0.926 137 G HN 0.389 nan 8.290 nan 0.000 0.523 138 F N -0.669 118.972 119.950 -0.514 0.000 2.520 138 F HA 0.430 4.960 4.527 0.006 0.000 0.322 138 F C 0.599 176.278 175.800 -0.201 0.000 1.103 138 F CA -0.803 57.016 58.000 -0.303 0.000 0.926 138 F CB 2.332 41.174 39.000 -0.264 0.000 1.154 138 F HN 0.420 nan 8.300 nan 0.000 0.453 139 V N 1.415 121.318 119.914 -0.019 0.000 2.904 139 V HA 0.441 4.564 4.120 0.005 0.000 0.305 139 V C -2.060 174.067 176.094 0.056 0.000 1.067 139 V CA -1.454 60.853 62.300 0.011 0.000 1.044 139 V CB 1.167 32.987 31.823 -0.003 0.000 1.050 139 V HN 0.633 nan 8.190 nan 0.000 0.475 140 P HA 0.136 nan 4.420 nan 0.000 0.231 140 P C 0.524 177.915 177.300 0.151 0.000 1.168 140 P CA 0.789 63.953 63.100 0.108 0.000 0.779 140 P CB 0.449 32.220 31.700 0.118 0.000 0.844 141 T N -0.977 113.688 114.554 0.185 0.000 2.821 141 T HA 0.606 4.959 4.350 0.005 0.000 0.306 141 T C -1.870 172.982 174.700 0.253 0.000 1.313 141 T CA -0.616 61.625 62.100 0.234 0.000 1.012 141 T CB 0.733 69.741 68.868 0.234 0.000 1.298 141 T HN -0.235 nan 8.240 nan 0.000 0.502 142 L N 2.753 124.133 121.223 0.262 0.000 2.354 142 L HA 0.746 5.089 4.340 0.005 0.000 0.264 142 L C -1.358 175.722 176.870 0.350 0.000 1.008 142 L CA -1.305 53.686 54.840 0.252 0.000 0.819 142 L CB 2.100 44.287 42.059 0.213 0.000 1.339 142 L HN 0.814 nan 8.230 nan 0.000 0.420 143 Y N -0.565 119.898 120.300 0.272 0.000 2.462 143 Y HA 0.548 5.102 4.550 0.005 0.000 0.346 143 Y C -1.088 174.890 175.900 0.131 0.000 0.976 143 Y CA -1.437 56.773 58.100 0.183 0.000 1.044 143 Y CB 0.916 39.377 38.460 0.002 0.000 1.230 143 Y HN 0.421 nan 8.280 nan 0.000 0.455 144 Y N 3.808 124.075 120.300 -0.055 0.000 2.359 144 Y HA 0.292 4.845 4.550 0.006 0.000 0.334 144 Y C -0.357 175.412 175.900 -0.218 0.000 1.058 144 Y CA -0.548 57.264 58.100 -0.480 0.000 1.244 144 Y CB 0.681 38.802 38.460 -0.564 0.000 1.187 144 Y HN 0.843 nan 8.280 nan 0.000 0.510 145 N N 4.946 123.188 118.700 -0.763 0.000 2.527 145 N HA 0.073 4.816 4.740 0.005 0.000 0.236 145 N C 0.589 175.627 175.510 -0.787 0.000 0.999 145 N CA -0.143 52.597 53.050 -0.517 0.000 0.935 145 N CB 0.676 38.966 38.487 -0.330 0.000 1.132 145 N HN 0.881 nan 8.380 nan 0.000 0.511 146 E N 2.487 122.363 120.200 -0.541 0.000 2.110 146 E HA -0.237 4.116 4.350 0.005 0.000 0.193 146 E C 1.042 177.500 176.600 -0.237 0.000 0.988 146 E CA 0.891 57.068 56.400 -0.371 0.000 0.804 146 E CB 0.117 29.784 29.700 -0.055 0.000 0.745 146 E HN 0.782 nan 8.360 nan 0.000 0.458 147 E N 0.063 120.154 120.200 -0.183 0.000 2.097 147 E HA -0.225 4.128 4.350 0.005 0.000 0.196 147 E C 1.260 177.785 176.600 -0.125 0.000 1.000 147 E CA 1.244 57.574 56.400 -0.116 0.000 0.804 147 E CB 0.055 29.702 29.700 -0.089 0.000 0.740 147 E HN 0.266 nan 8.360 nan 0.000 0.454 148 N N -1.236 117.352 118.700 -0.186 0.000 2.184 148 N HA 0.057 4.801 4.740 0.005 0.000 0.206 148 N C 0.393 175.797 175.510 -0.177 0.000 1.151 148 N CA 0.769 53.728 53.050 -0.151 0.000 0.878 148 N CB 1.471 39.878 38.487 -0.133 0.000 1.014 148 N HN 0.250 nan 8.380 nan 0.000 0.512 149 G N 1.732 110.352 108.800 -0.300 0.000 2.246 149 G HA2 -0.223 3.741 3.960 0.005 0.000 0.273 149 G HA3 -0.223 3.741 3.960 0.005 0.000 0.273 149 G C -0.554 174.239 174.900 -0.178 0.000 1.055 149 G CA 0.584 45.562 45.100 -0.203 0.000 0.851 149 G HN 0.383 nan 8.290 nan 0.000 0.500 150 D N -1.714 118.435 120.400 -0.417 0.000 2.596 150 D HA 0.577 5.220 4.640 0.005 0.000 0.262 150 D C -0.650 175.444 176.300 -0.344 0.000 1.210 150 D CA -0.666 53.212 54.000 -0.205 0.000 0.873 150 D CB 0.963 41.705 40.800 -0.097 0.000 1.408 150 D HN 0.004 nan 8.370 nan 0.000 0.441 151 Y N 0.870 121.136 120.300 -0.057 0.000 2.308 151 Y HA 0.386 4.939 4.550 0.006 0.000 0.329 151 Y C 0.895 176.657 175.900 -0.230 0.000 1.111 151 Y CA -0.031 58.013 58.100 -0.094 0.000 1.179 151 Y CB 1.263 39.742 38.460 0.031 0.000 1.201 151 Y HN -0.104 nan 8.280 nan 0.000 0.483 152 K N 2.184 122.382 120.400 -0.336 0.000 2.221 152 K HA 0.399 4.722 4.320 0.005 0.000 0.243 152 K C -0.906 175.494 176.600 -0.334 0.000 0.968 152 K CA -1.076 54.940 56.287 -0.452 0.000 0.846 152 K CB 1.628 33.649 32.500 -0.798 0.000 1.141 152 K HN 0.629 nan 8.250 nan 0.000 0.434 153 Q N 0.950 120.676 119.800 -0.122 0.000 2.259 153 Q HA 0.286 4.629 4.340 0.005 0.000 0.246 153 Q C -1.380 174.760 176.000 0.233 0.000 0.920 153 Q CA -0.364 55.458 55.803 0.032 0.000 0.895 153 Q CB 1.063 29.793 28.738 -0.014 0.000 1.220 153 Q HN 0.437 nan 8.270 nan 0.000 0.439 154 Y N -0.185 120.197 120.300 0.136 0.000 2.479 154 Y HA 0.510 5.063 4.550 0.005 0.000 0.338 154 Y C -0.181 175.792 175.900 0.123 0.000 1.055 154 Y CA 0.438 58.657 58.100 0.198 0.000 1.023 154 Y CB 1.933 40.593 38.460 0.334 0.000 1.287 154 Y HN 0.809 nan 8.280 nan 0.000 0.447 155 G N 3.743 112.239 108.800 -0.507 0.000 2.662 155 G HA2 -0.070 3.893 3.960 0.005 0.000 0.686 155 G HA3 -0.070 3.893 3.960 0.005 0.000 0.686 155 G C -1.529 173.297 174.900 -0.123 0.000 1.271 155 G CA -1.017 43.938 45.100 -0.242 0.000 0.816 155 G HN 0.582 nan 8.290 nan 0.000 0.608 156 E N 1.527 121.691 120.200 -0.060 0.000 2.290 156 E HA 0.313 4.666 4.350 0.005 0.000 0.277 156 E C -1.785 174.834 176.600 0.032 0.000 1.035 156 E CA -1.204 55.189 56.400 -0.012 0.000 0.873 156 E CB 1.212 30.918 29.700 0.010 0.000 1.029 156 E HN 0.385 nan 8.360 nan 0.000 0.419 157 P HA 0.087 nan 4.420 nan 0.000 0.271 157 P C -0.734 176.671 177.300 0.175 0.000 1.216 157 P CA -0.058 63.072 63.100 0.050 0.000 0.771 157 P CB 0.723 32.407 31.700 -0.027 0.000 0.864 158 D N 0.835 121.342 120.400 0.178 0.000 2.615 158 D HA 0.123 4.766 4.640 0.005 0.000 0.267 158 D C 0.869 177.338 176.300 0.282 0.000 1.236 158 D CA -0.814 53.332 54.000 0.243 0.000 0.839 158 D CB 0.166 41.060 40.800 0.156 0.000 1.380 158 D HN 0.065 nan 8.370 nan 0.000 0.433 159 L N -0.066 121.330 121.223 0.287 0.000 2.127 159 L HA -0.112 4.231 4.340 0.005 0.000 0.211 159 L C 2.425 179.468 176.870 0.288 0.000 1.089 159 L CA 1.138 56.155 54.840 0.294 0.000 0.757 159 L CB -0.442 41.755 42.059 0.230 0.000 0.899 159 L HN 0.374 nan 8.230 nan 0.000 0.434 160 R N -0.532 120.180 120.500 0.354 0.000 2.073 160 R HA -0.131 4.212 4.340 0.005 0.000 0.234 160 R C 2.203 178.606 176.300 0.172 0.000 1.134 160 R CA 1.425 57.676 56.100 0.253 0.000 0.952 160 R CB -0.683 29.735 30.300 0.196 0.000 0.850 160 R HN 0.198 nan 8.270 nan 0.000 0.433 161 V N 0.574 120.567 119.914 0.131 0.000 2.427 161 V HA -0.268 3.855 4.120 0.005 0.000 0.248 161 V C 2.526 178.575 176.094 -0.073 0.000 1.051 161 V CA 1.468 63.786 62.300 0.029 0.000 1.048 161 V CB -0.535 31.327 31.823 0.065 0.000 0.666 161 V HN 0.458 nan 8.190 nan 0.000 0.456 162 C N -0.503 118.802 119.300 0.008 0.000 2.413 162 C HA -0.196 4.268 4.460 0.005 0.000 0.276 162 C C 2.663 177.574 174.990 -0.132 0.000 1.236 162 C CA 1.307 60.278 59.018 -0.078 0.000 1.735 162 C CB -1.063 26.732 27.740 0.092 0.000 2.031 162 C HN 0.705 nan 8.230 nan 0.000 0.474 163 Y N 1.431 121.660 120.300 -0.118 0.000 2.181 163 Y HA -0.165 4.389 4.550 0.005 0.000 0.288 163 Y C 2.367 178.160 175.900 -0.179 0.000 1.146 163 Y CA 1.614 59.648 58.100 -0.110 0.000 1.164 163 Y CB -0.689 37.762 38.460 -0.015 0.000 0.982 163 Y HN 0.275 nan 8.280 nan 0.000 0.515 164 M N -0.322 119.039 119.600 -0.399 0.000 2.175 164 M HA -0.144 4.339 4.480 0.005 0.000 0.264 164 M C 2.446 178.433 176.300 -0.522 0.000 1.063 164 M CA 1.491 56.450 55.300 -0.568 0.000 1.119 164 M CB -0.492 31.852 32.600 -0.428 0.000 1.377 164 M HN 0.420 nan 8.290 nan 0.000 0.415 165 A N 0.696 123.193 122.820 -0.539 0.000 1.877 165 A HA -0.138 4.185 4.320 0.005 0.000 0.216 165 A C 2.093 179.353 177.584 -0.541 0.000 1.186 165 A CA 1.400 53.018 52.037 -0.699 0.000 0.620 165 A CB -0.926 17.209 19.000 -1.442 0.000 0.822 165 A HN 0.447 nan 8.150 nan 0.000 0.443 166 L N -0.645 120.313 121.223 -0.441 0.000 2.083 166 L HA -0.186 4.158 4.340 0.005 0.000 0.209 166 L C 2.581 179.329 176.870 -0.204 0.000 1.083 166 L CA 0.975 55.665 54.840 -0.250 0.000 0.752 166 L CB -0.500 41.483 42.059 -0.127 0.000 0.899 166 L HN 0.396 nan 8.230 nan 0.000 0.433 167 L N -0.475 120.548 121.223 -0.334 0.000 2.017 167 L HA -0.247 4.096 4.340 0.005 0.000 0.208 167 L C 2.494 179.215 176.870 -0.248 0.000 1.073 167 L CA 1.436 56.086 54.840 -0.318 0.000 0.745 167 L CB -0.431 41.292 42.059 -0.560 0.000 0.894 167 L HN 0.204 nan 8.230 nan 0.000 0.432 168 I N -0.487 119.884 120.570 -0.332 0.000 2.208 168 I HA -0.337 3.836 4.170 0.005 0.000 0.245 168 I C 2.855 178.877 176.117 -0.159 0.000 1.097 168 I CA 1.300 62.444 61.300 -0.261 0.000 1.363 168 I CB -0.389 37.455 38.000 -0.261 0.000 1.051 168 I HN 0.245 nan 8.210 nan 0.000 0.413 169 R N 0.044 120.437 120.500 -0.179 0.000 2.091 169 R HA -0.249 4.094 4.340 0.005 0.000 0.238 169 R C 2.593 178.908 176.300 0.024 0.000 1.136 169 R CA 1.725 57.731 56.100 -0.157 0.000 0.959 169 R CB -0.472 29.727 30.300 -0.169 0.000 0.856 169 R HN 0.471 nan 8.270 nan 0.000 0.437 170 H N 0.411 119.469 119.070 -0.019 0.000 2.353 170 H HA -0.096 4.463 4.556 0.005 0.000 0.300 170 H C 1.973 177.404 175.328 0.172 0.000 1.090 170 H CA 1.736 57.842 56.048 0.097 0.000 1.327 170 H CB 0.041 29.835 29.762 0.053 0.000 1.383 170 H HN 0.239 nan 8.280 nan 0.000 0.508 171 L N 0.295 121.575 121.223 0.095 0.000 2.456 171 L HA -0.128 4.215 4.340 0.005 0.000 0.224 171 L C 1.891 179.000 176.870 0.398 0.000 1.148 171 L CA 0.266 55.172 54.840 0.110 0.000 0.825 171 L CB -0.053 42.004 42.059 -0.005 0.000 0.937 171 L HN 0.264 nan 8.230 nan 0.000 0.450 172 M N -0.649 119.073 119.600 0.203 0.000 2.494 172 M HA 0.055 4.538 4.480 0.005 0.000 0.232 172 M C 0.452 176.834 176.300 0.137 0.000 1.137 172 M CA 0.305 55.648 55.300 0.072 0.000 1.012 172 M CB -0.081 32.469 32.600 -0.084 0.000 1.567 172 M HN 0.009 nan 8.290 nan 0.000 0.486 173 K N -0.339 120.219 120.400 0.264 0.000 3.129 173 K HA -0.204 4.119 4.320 0.005 0.000 0.273 173 K C -0.884 175.786 176.600 0.117 0.000 1.123 173 K CA 0.599 56.981 56.287 0.158 0.000 0.800 173 K CB -2.589 29.976 32.500 0.110 0.000 1.238 173 K HN 0.395 nan 8.250 nan 0.000 0.492 174 Y N 0.247 120.530 120.300 -0.029 0.000 2.304 174 Y HA 0.236 4.789 4.550 0.005 0.000 0.327 174 Y C 1.140 177.051 175.900 0.019 0.000 1.209 174 Y CA -0.267 57.826 58.100 -0.011 0.000 1.299 174 Y CB 1.074 39.530 38.460 -0.007 0.000 1.249 174 Y HN 0.018 nan 8.280 nan 0.000 0.519 190 D N 0.754 121.204 120.400 0.083 0.000 2.596 190 D HA 0.510 5.153 4.640 0.005 0.000 0.234 190 D C -0.000 176.317 176.300 0.030 0.000 1.181 190 D CA -0.685 53.361 54.000 0.076 0.000 0.856 190 D CB 1.771 42.683 40.800 0.185 0.000 1.498 190 D HN 0.594 nan 8.370 nan 0.000 0.446 191 I N -1.039 119.541 120.570 0.017 0.000 3.138 191 I HA 0.347 4.520 4.170 0.005 0.000 0.288 191 I C 0.275 176.421 176.117 0.049 0.000 1.148 191 I CA -0.413 60.916 61.300 0.048 0.000 1.315 191 I CB 0.544 38.639 38.000 0.157 0.000 1.426 191 I HN 0.136 nan 8.210 nan 0.000 0.615 192 D N 3.501 123.916 120.400 0.024 0.000 2.393 192 D HA 0.209 4.852 4.640 0.005 0.000 0.232 192 D C 0.776 177.104 176.300 0.046 0.000 1.192 192 D CA -0.051 53.959 54.000 0.016 0.000 0.882 192 D CB 0.766 41.548 40.800 -0.029 0.000 1.038 192 D HN 0.620 nan 8.370 nan 0.000 0.499 193 L N 3.661 124.922 121.223 0.063 0.000 2.217 193 L HA -0.040 4.303 4.340 0.005 0.000 0.211 193 L C 2.270 179.184 176.870 0.072 0.000 1.107 193 L CA 0.450 55.337 54.840 0.078 0.000 0.783 193 L CB -0.076 42.032 42.059 0.081 0.000 0.919 193 L HN 0.460 nan 8.230 nan 0.000 0.442 194 I N -0.277 120.328 120.570 0.058 0.000 2.233 194 I HA -0.238 3.936 4.170 0.005 0.000 0.243 194 I C 2.776 178.926 176.117 0.055 0.000 1.093 194 I CA 1.498 62.832 61.300 0.057 0.000 1.380 194 I CB -0.196 37.831 38.000 0.045 0.000 1.067 194 I HN 0.311 nan 8.210 nan 0.000 0.413 195 S N 1.096 116.818 115.700 0.037 0.000 2.383 195 S HA -0.161 4.313 4.470 0.005 0.000 0.227 195 S C 1.994 176.633 174.600 0.065 0.000 1.026 195 S CA 0.681 58.901 58.200 0.034 0.000 0.981 195 S CB -0.750 62.444 63.200 -0.009 0.000 0.818 195 S HN 0.331 nan 8.310 nan 0.000 0.472 196 L N 1.928 123.187 121.223 0.060 0.000 2.017 196 L HA -0.056 4.287 4.340 0.005 0.000 0.208 196 L C 2.776 179.731 176.870 0.141 0.000 1.073 196 L CA 2.281 57.184 54.840 0.105 0.000 0.745 196 L CB -1.289 40.857 42.059 0.146 0.000 0.894 196 L HN 0.492 nan 8.230 nan 0.000 0.432 197 Q N -1.125 118.734 119.800 0.099 0.000 2.112 197 Q HA -0.326 4.017 4.340 0.005 0.000 0.206 197 Q C 2.320 178.360 176.000 0.068 0.000 0.987 197 Q CA 2.294 58.138 55.803 0.068 0.000 0.858 197 Q CB -0.196 28.587 28.738 0.074 0.000 0.905 197 Q HN 0.610 nan 8.270 nan 0.000 0.420 198 Q N -0.452 119.401 119.800 0.088 0.000 2.119 198 Q HA -0.139 4.205 4.340 0.005 0.000 0.201 198 Q C 1.604 177.659 176.000 0.092 0.000 0.972 198 Q CA 1.582 57.427 55.803 0.071 0.000 0.847 198 Q CB -0.465 28.310 28.738 0.061 0.000 0.903 198 Q HN 0.541 nan 8.270 nan 0.000 0.433 199 F N -0.048 119.895 119.950 -0.011 0.000 2.095 199 F HA -0.180 4.351 4.527 0.005 0.000 0.298 199 F C 1.629 177.429 175.800 -0.000 0.000 1.104 199 F CA 1.555 59.547 58.000 -0.014 0.000 1.232 199 F CB -0.110 38.882 39.000 -0.013 0.000 0.987 199 F HN 0.105 nan 8.300 nan 0.000 0.475 200 I N -0.007 120.693 120.570 0.217 0.000 2.163 200 I HA -0.317 3.856 4.170 0.005 0.000 0.240 200 I C 2.358 178.536 176.117 0.103 0.000 1.081 200 I CA 1.280 62.652 61.300 0.120 0.000 1.353 200 I CB -0.654 37.386 38.000 0.067 0.000 1.054 200 I HN 0.158 nan 8.210 nan 0.000 0.407 201 L N 0.336 121.587 121.223 0.046 0.000 2.131 201 L HA -0.225 4.118 4.340 0.005 0.000 0.210 201 L C 1.846 178.685 176.870 -0.050 0.000 1.092 201 L CA 1.079 55.932 54.840 0.021 0.000 0.759 201 L CB -0.689 41.347 42.059 -0.039 0.000 0.903 201 L HN 0.277 nan 8.230 nan 0.000 0.435 202 D N 0.027 120.373 120.400 -0.089 0.000 2.350 202 D HA -0.099 4.545 4.640 0.005 0.000 0.216 202 D C 1.846 178.028 176.300 -0.196 0.000 0.968 202 D CA 0.789 54.702 54.000 -0.146 0.000 0.894 202 D CB 0.053 40.751 40.800 -0.171 0.000 0.909 202 D HN 0.283 nan 8.370 nan 0.000 0.520 203 R N -0.029 120.368 120.500 -0.172 0.000 2.393 203 R HA 0.242 4.585 4.340 0.005 0.000 0.244 203 R C 0.767 176.935 176.300 -0.219 0.000 0.920 203 R CA -0.305 55.693 56.100 -0.170 0.000 1.076 203 R CB 0.816 31.028 30.300 -0.146 0.000 1.119 203 R HN 0.213 nan 8.270 nan 0.000 0.524 204 I N 1.594 121.912 120.570 -0.419 0.000 2.638 204 I HA 0.016 4.189 4.170 0.005 0.000 0.286 204 I C -0.383 175.424 176.117 -0.517 0.000 1.088 204 I CA 0.005 60.780 61.300 -0.875 0.000 1.397 204 I CB 0.777 38.214 38.000 -0.938 0.000 1.414 204 I HN 0.086 nan 8.210 nan 0.000 0.566 205 N N 5.088 123.468 118.700 -0.533 0.000 2.432 205 N HA 0.382 5.125 4.740 0.005 0.000 0.292 205 N C 0.848 176.173 175.510 -0.308 0.000 1.193 205 N CA -0.767 52.069 53.050 -0.357 0.000 0.878 205 N CB 1.772 40.060 38.487 -0.331 0.000 1.252 205 N HN 0.519 nan 8.380 nan 0.000 0.520 206 I N 0.773 121.216 120.570 -0.212 0.000 2.335 206 I HA -0.275 3.898 4.170 0.005 0.000 0.251 206 I C 1.511 177.535 176.117 -0.155 0.000 1.129 206 I CA 1.160 62.365 61.300 -0.158 0.000 1.402 206 I CB -0.364 37.570 38.000 -0.109 0.000 1.069 206 I HN 0.632 nan 8.210 nan 0.000 0.424 207 N N 0.914 119.503 118.700 -0.185 0.000 2.550 207 N HA -0.024 4.719 4.740 0.005 0.000 0.186 207 N C 1.294 176.683 175.510 -0.201 0.000 1.110 207 N CA 1.118 54.083 53.050 -0.142 0.000 0.912 207 N CB 0.063 38.499 38.487 -0.084 0.000 0.968 207 N HN 0.378 nan 8.380 nan 0.000 0.448 208 G N -2.201 106.405 108.800 -0.323 0.000 2.238 208 G HA2 -0.157 3.806 3.960 0.005 0.000 0.217 208 G HA3 -0.157 3.806 3.960 0.005 0.000 0.217 208 G C 0.372 174.965 174.900 -0.511 0.000 0.996 208 G CA -0.101 44.828 45.100 -0.284 0.000 0.632 208 G HN 0.780 nan 8.290 nan 0.000 0.503 209 G N -0.421 107.768 108.800 -1.017 0.000 2.562 209 G HA2 0.604 4.567 3.960 0.005 0.000 0.275 209 G HA3 0.604 4.567 3.960 0.005 0.000 0.275 209 G C -0.458 174.015 174.900 -0.711 0.000 1.196 209 G CA -0.641 43.738 45.100 -1.202 0.000 0.908 209 G HN 0.295 nan 8.290 nan 0.000 0.524 210 F N -0.270 119.449 119.950 -0.385 0.000 2.507 210 F HA 0.578 5.109 4.527 0.006 0.000 0.327 210 F C 0.896 176.614 175.800 -0.137 0.000 1.068 210 F CA -0.471 57.403 58.000 -0.210 0.000 0.965 210 F CB 2.526 41.464 39.000 -0.104 0.000 1.192 210 F HN 0.588 nan 8.300 nan 0.000 0.476 211 S N -0.559 115.140 115.700 -0.001 0.000 2.709 211 S HA 0.348 4.821 4.470 0.005 0.000 0.302 211 S C 0.520 174.858 174.600 -0.436 0.000 1.127 211 S CA -0.412 57.724 58.200 -0.108 0.000 0.905 211 S CB 1.426 64.552 63.200 -0.124 0.000 1.151 211 S HN 0.566 nan 8.310 nan 0.000 0.510 212 S N 0.505 115.811 115.700 -0.656 0.000 2.353 212 S HA 0.023 4.496 4.470 0.005 0.000 0.222 212 S C 1.052 175.380 174.600 -0.453 0.000 1.035 212 S CA 1.786 59.438 58.200 -0.914 0.000 1.025 212 S CB -0.788 62.118 63.200 -0.490 0.000 0.902 212 S HN 1.110 nan 8.310 nan 0.000 0.440 213 T N -1.497 112.885 114.554 -0.286 0.000 2.888 213 T HA 0.615 4.969 4.350 0.005 0.000 0.288 213 T C -0.136 174.437 174.700 -0.212 0.000 1.063 213 T CA -0.900 61.067 62.100 -0.221 0.000 1.010 213 T CB 0.798 69.582 68.868 -0.139 0.000 1.214 213 T HN 0.156 nan 8.240 nan 0.000 0.533 214 I N 2.037 122.487 120.570 -0.200 0.000 2.662 214 I HA 0.071 4.245 4.170 0.005 0.000 0.285 214 I C 1.025 177.057 176.117 -0.141 0.000 1.161 214 I CA 0.256 61.446 61.300 -0.183 0.000 1.415 214 I CB -0.310 37.589 38.000 -0.169 0.000 1.385 214 I HN 0.817 nan 8.210 nan 0.000 0.552 215 M N 2.115 121.628 119.600 -0.145 0.000 2.751 215 M HA -0.218 4.265 4.480 0.005 0.000 0.199 215 M C 0.049 176.293 176.300 -0.093 0.000 0.550 215 M CA 0.728 55.958 55.300 -0.118 0.000 0.640 215 M CB -1.401 31.141 32.600 -0.098 0.000 2.351 215 M HN 0.668 nan 8.290 nan 0.000 0.613 216 D N 1.308 121.649 120.400 -0.099 0.000 2.414 216 D HA 0.174 4.817 4.640 0.005 0.000 0.259 216 D C 0.104 176.376 176.300 -0.046 0.000 1.269 216 D CA -0.027 53.935 54.000 -0.064 0.000 1.028 216 D CB 0.548 41.303 40.800 -0.074 0.000 1.093 216 D HN 0.376 nan 8.370 nan 0.000 0.545 217 E N -0.149 120.056 120.200 0.007 0.000 2.344 217 E HA 0.098 4.451 4.350 0.005 0.000 0.270 217 E C -0.563 176.076 176.600 0.064 0.000 1.021 217 E CA -0.309 56.116 56.400 0.043 0.000 0.887 217 E CB 0.503 30.261 29.700 0.097 0.000 0.997 217 E HN 0.165 nan 8.360 nan 0.000 0.429 218 S N 3.083 118.778 115.700 -0.008 0.000 2.558 218 S HA 0.004 4.478 4.470 0.005 0.000 0.288 218 S C -0.461 174.260 174.600 0.202 0.000 1.318 218 S CA 0.205 58.352 58.200 -0.089 0.000 1.056 218 S CB 0.234 63.127 63.200 -0.511 0.000 0.853 218 S HN 0.523 nan 8.310 nan 0.000 0.505 219 H N 1.115 120.294 119.070 0.182 0.000 2.865 219 H HA 0.359 4.918 4.556 0.005 0.000 0.362 219 H C 0.343 175.907 175.328 0.393 0.000 1.114 219 H CA -0.814 55.442 56.048 0.346 0.000 1.208 219 H CB 0.561 30.524 29.762 0.336 0.000 1.727 219 H HN 0.405 nan 8.280 nan 0.000 0.534 220 L N 3.936 125.202 121.223 0.072 0.000 2.042 220 L HA 0.035 4.378 4.340 0.005 0.000 0.210 220 L C 2.101 179.129 176.870 0.264 0.000 1.076 220 L CA 2.558 57.552 54.840 0.257 0.000 0.749 220 L CB -0.937 41.081 42.059 -0.069 0.000 0.893 220 L HN 0.927 nan 8.230 nan 0.000 0.432 221 G N -1.076 107.864 108.800 0.233 0.000 2.459 221 G HA2 -0.318 3.645 3.960 0.005 0.000 0.217 221 G HA3 -0.318 3.645 3.960 0.005 0.000 0.217 221 G C 1.427 176.213 174.900 -0.191 0.000 1.183 221 G CA 1.014 45.962 45.100 -0.253 0.000 0.776 221 G HN 0.403 nan 8.290 nan 0.000 0.552 222 F N 1.476 121.489 119.950 0.106 0.000 2.216 222 F HA -0.014 4.516 4.527 0.005 0.000 0.300 222 F C 3.059 178.858 175.800 -0.002 0.000 1.085 222 F CA 1.460 59.485 58.000 0.041 0.000 1.326 222 F CB -0.877 38.177 39.000 0.090 0.000 1.027 222 F HN 0.050 nan 8.300 nan 0.000 0.497 223 T N 0.102 114.822 114.554 0.276 0.000 2.737 223 T HA -0.216 4.137 4.350 0.005 0.000 0.265 223 T C 1.828 176.555 174.700 0.045 0.000 1.038 223 T CA 1.312 63.532 62.100 0.199 0.000 1.144 223 T CB -0.738 68.366 68.868 0.393 0.000 0.866 223 T HN 0.266 nan 8.240 nan 0.000 0.434 224 F N 1.440 121.382 119.950 -0.012 0.000 2.095 224 F HA -0.211 4.319 4.527 0.005 0.000 0.298 224 F C 2.446 178.079 175.800 -0.278 0.000 1.104 224 F CA 1.048 59.007 58.000 -0.068 0.000 1.232 224 F CB -0.602 38.463 39.000 0.109 0.000 0.987 224 F HN 0.163 nan 8.300 nan 0.000 0.475 225 C N 0.668 119.920 119.300 -0.079 0.000 2.413 225 C HA -0.157 4.306 4.460 0.005 0.000 0.276 225 C C 3.170 177.940 174.990 -0.366 0.000 1.248 225 C CA 1.172 59.999 59.018 -0.318 0.000 1.742 225 C CB -1.903 25.810 27.740 -0.046 0.000 2.017 225 C HN 0.671 nan 8.230 nan 0.000 0.481 226 A N 0.396 122.972 122.820 -0.406 0.000 1.877 226 A HA -0.119 4.204 4.320 0.005 0.000 0.216 226 A C 2.033 179.271 177.584 -0.576 0.000 1.186 226 A CA 1.664 53.314 52.037 -0.644 0.000 0.620 226 A CB -0.602 17.466 19.000 -1.553 0.000 0.822 226 A HN 0.602 nan 8.150 nan 0.000 0.443 227 I N -0.321 119.926 120.570 -0.538 0.000 2.226 227 I HA -0.271 3.902 4.170 0.005 0.000 0.245 227 I C 2.947 178.857 176.117 -0.346 0.000 1.100 227 I CA 1.071 62.155 61.300 -0.359 0.000 1.374 227 I CB -0.308 37.531 38.000 -0.269 0.000 1.057 227 I HN 0.363 nan 8.210 nan 0.000 0.413 228 A N -0.100 122.404 122.820 -0.528 0.000 1.930 228 A HA -0.163 4.160 4.320 0.005 0.000 0.217 228 A C 2.477 179.975 177.584 -0.143 0.000 1.175 228 A CA 1.993 53.781 52.037 -0.414 0.000 0.627 228 A CB -0.595 18.006 19.000 -0.667 0.000 0.815 228 A HN 0.370 nan 8.150 nan 0.000 0.443 229 S N -0.056 115.566 115.700 -0.129 0.000 2.355 229 S HA -0.067 4.406 4.470 0.005 0.000 0.222 229 S C 1.821 176.400 174.600 -0.036 0.000 1.031 229 S CA 1.363 59.556 58.200 -0.010 0.000 0.993 229 S CB -0.455 62.740 63.200 -0.009 0.000 0.859 229 S HN 0.513 nan 8.310 nan 0.000 0.453 230 L N 1.293 122.457 121.223 -0.098 0.000 2.079 230 L HA -0.139 4.205 4.340 0.005 0.000 0.210 230 L C 2.577 179.476 176.870 0.048 0.000 1.081 230 L CA 1.238 56.051 54.840 -0.044 0.000 0.752 230 L CB -0.402 41.585 42.059 -0.120 0.000 0.896 230 L HN 0.273 nan 8.230 nan 0.000 0.433 231 K N 0.575 120.976 120.400 0.002 0.000 2.057 231 K HA -0.154 4.169 4.320 0.005 0.000 0.206 231 K C 2.094 178.717 176.600 0.037 0.000 1.050 231 K CA 1.185 57.486 56.287 0.022 0.000 0.935 231 K CB -0.059 32.428 32.500 -0.021 0.000 0.715 231 K HN 0.244 nan 8.250 nan 0.000 0.439 232 L N 0.853 122.091 121.223 0.024 0.000 2.275 232 L HA -0.126 4.218 4.340 0.005 0.000 0.215 232 L C 1.789 178.704 176.870 0.076 0.000 1.119 232 L CA 0.651 55.516 54.840 0.041 0.000 0.790 232 L CB -0.094 41.977 42.059 0.020 0.000 0.919 232 L HN 0.186 nan 8.230 nan 0.000 0.443 233 L N -0.703 120.567 121.223 0.079 0.000 2.592 233 L HA 0.121 4.464 4.340 0.005 0.000 0.227 233 L C 0.356 177.300 176.870 0.123 0.000 1.127 233 L CA -0.084 54.817 54.840 0.101 0.000 0.884 233 L CB -0.152 41.967 42.059 0.098 0.000 1.065 233 L HN 0.336 nan 8.230 nan 0.000 0.457 234 N N -0.661 118.108 118.700 0.115 0.000 2.780 234 N HA -0.262 4.482 4.740 0.005 0.000 0.248 234 N C -0.356 175.229 175.510 0.124 0.000 1.102 234 N CA 0.663 53.774 53.050 0.102 0.000 0.697 234 N CB -1.424 37.110 38.487 0.079 0.000 1.028 234 N HN 0.315 nan 8.380 nan 0.000 0.554 235 Y N 2.258 122.573 120.300 0.026 0.000 2.309 235 Y HA 0.283 4.836 4.550 0.005 0.000 0.327 235 Y C -1.676 174.240 175.900 0.025 0.000 1.172 235 Y CA -1.589 56.528 58.100 0.029 0.000 1.280 235 Y CB 0.781 39.262 38.460 0.035 0.000 1.234 235 Y HN 0.007 nan 8.280 nan 0.000 0.512 236 P HA 0.074 nan 4.420 nan 0.000 0.271 236 P C 0.206 177.477 177.300 -0.050 0.000 1.380 236 P CA 0.408 63.386 63.100 -0.204 0.000 0.992 236 P CB 0.449 31.984 31.700 -0.274 0.000 1.230 237 L N 2.488 123.775 121.223 0.106 0.000 2.217 237 L HA -0.132 4.211 4.340 0.005 0.000 0.211 237 L C 2.476 179.443 176.870 0.161 0.000 1.107 237 L CA 1.026 55.986 54.840 0.199 0.000 0.783 237 L CB -0.626 41.521 42.059 0.147 0.000 0.919 237 L HN 0.332 nan 8.230 nan 0.000 0.442 238 E N 1.304 121.567 120.200 0.104 0.000 2.396 238 E HA -0.253 4.100 4.350 0.005 0.000 0.200 238 E C 1.502 178.165 176.600 0.106 0.000 1.023 238 E CA 1.169 57.644 56.400 0.124 0.000 0.857 238 E CB -0.225 29.527 29.700 0.086 0.000 0.775 238 E HN 0.489 nan 8.360 nan 0.000 0.525 239 K N 0.493 120.943 120.400 0.085 0.000 2.148 239 K HA 0.071 4.394 4.320 0.005 0.000 0.204 239 K C 1.166 177.831 176.600 0.108 0.000 1.050 239 K CA 0.526 56.859 56.287 0.077 0.000 0.942 239 K CB -0.090 32.443 32.500 0.054 0.000 0.724 239 K HN 0.163 nan 8.250 nan 0.000 0.446 240 L N 2.521 123.836 121.223 0.154 0.000 2.416 240 L HA 0.069 4.412 4.340 0.005 0.000 0.243 240 L C 1.591 178.526 176.870 0.109 0.000 1.373 240 L CA -0.109 54.816 54.840 0.141 0.000 1.227 240 L CB -0.188 41.988 42.059 0.195 0.000 1.428 240 L HN 0.125 nan 8.230 nan 0.000 0.425 241 K N 0.779 121.224 120.400 0.075 0.000 2.057 241 K HA -0.168 4.156 4.320 0.005 0.000 0.206 241 K C 2.216 178.848 176.600 0.053 0.000 1.050 241 K CA 1.665 57.984 56.287 0.054 0.000 0.935 241 K CB 0.172 32.693 32.500 0.035 0.000 0.715 241 K HN 0.587 nan 8.250 nan 0.000 0.439 242 S N -0.335 115.390 115.700 0.041 0.000 2.399 242 S HA -0.117 4.357 4.470 0.005 0.000 0.231 242 S C 1.894 176.554 174.600 0.100 0.000 1.022 242 S CA 1.637 59.864 58.200 0.044 0.000 0.983 242 S CB -0.602 62.594 63.200 -0.008 0.000 0.803 242 S HN 0.279 nan 8.310 nan 0.000 0.480 243 T N 2.279 116.890 114.554 0.095 0.000 2.737 243 T HA -0.043 4.310 4.350 0.005 0.000 0.265 243 T C 1.757 176.603 174.700 0.244 0.000 1.038 243 T CA 1.637 63.842 62.100 0.176 0.000 1.144 243 T CB -0.317 68.660 68.868 0.183 0.000 0.866 243 T HN 0.604 nan 8.240 nan 0.000 0.434 244 K N 1.083 121.580 120.400 0.161 0.000 2.063 244 K HA -0.142 4.181 4.320 0.005 0.000 0.208 244 K C 2.198 178.856 176.600 0.097 0.000 1.048 244 K CA 1.428 57.777 56.287 0.104 0.000 0.928 244 K CB -0.007 32.485 32.500 -0.014 0.000 0.713 244 K HN 0.415 nan 8.250 nan 0.000 0.442 245 E N -0.644 119.627 120.200 0.118 0.000 2.106 245 E HA -0.217 4.136 4.350 0.005 0.000 0.192 245 E C 1.781 178.567 176.600 0.309 0.000 0.984 245 E CA 1.078 57.580 56.400 0.170 0.000 0.806 245 E CB -0.258 29.530 29.700 0.146 0.000 0.750 245 E HN 0.480 nan 8.360 nan 0.000 0.458 246 W N 1.980 123.338 121.300 0.096 0.000 2.358 246 W HA -0.122 4.541 4.660 0.005 0.000 0.303 246 W C 1.875 178.470 176.519 0.127 0.000 1.208 246 W CA 1.214 58.611 57.345 0.086 0.000 1.274 246 W CB -0.236 29.243 29.460 0.032 0.000 1.138 246 W HN -0.067 nan 8.180 nan 0.000 0.515 247 L N 0.621 121.990 121.223 0.243 0.000 2.046 247 L HA -0.222 4.121 4.340 0.005 0.000 0.208 247 L C 2.447 179.314 176.870 -0.005 0.000 1.077 247 L CA 1.779 56.671 54.840 0.086 0.000 0.747 247 L CB -1.147 41.023 42.059 0.186 0.000 0.896 247 L HN 0.123 nan 8.230 nan 0.000 0.432 248 I N -3.878 116.698 120.570 0.011 0.000 2.614 248 I HA -0.208 3.965 4.170 0.005 0.000 0.258 248 I C 2.139 178.142 176.117 -0.189 0.000 1.189 248 I CA 1.577 62.834 61.300 -0.072 0.000 1.462 248 I CB -0.829 37.095 38.000 -0.127 0.000 1.092 248 I HN 0.195 nan 8.210 nan 0.000 0.442 249 H N 1.328 120.293 119.070 -0.174 0.000 2.547 249 H HA 0.221 4.780 4.556 0.005 0.000 0.266 249 H C 1.338 176.486 175.328 -0.300 0.000 0.988 249 H CA 0.243 56.154 56.048 -0.228 0.000 1.147 249 H CB 0.204 29.830 29.762 -0.227 0.000 1.365 249 H HN 0.390 nan 8.280 nan 0.000 0.589 250 R N 0.849 121.224 120.500 -0.209 0.000 2.236 250 R HA -0.010 4.334 4.340 0.005 0.000 0.208 250 R C 0.859 177.083 176.300 -0.126 0.000 1.036 250 R CA 0.088 56.069 56.100 -0.197 0.000 1.001 250 R CB 0.011 30.214 30.300 -0.162 0.000 0.896 250 R HN 0.420 nan 8.270 nan 0.000 0.464 251 Q N 1.451 121.112 119.800 -0.232 0.000 2.296 251 Q HA 0.130 4.473 4.340 0.005 0.000 0.262 251 Q C -0.862 174.809 176.000 -0.548 0.000 0.981 251 Q CA -0.139 55.245 55.803 -0.698 0.000 0.905 251 Q CB 1.136 29.394 28.738 -0.799 0.000 1.186 251 Q HN -0.134 nan 8.270 nan 0.000 0.399 252 V N 4.646 124.195 119.914 -0.608 0.000 2.530 252 V HA 0.220 4.343 4.120 0.005 0.000 0.282 252 V C -0.181 175.502 176.094 -0.685 0.000 1.048 252 V CA 0.055 61.995 62.300 -0.602 0.000 0.997 252 V CB 1.385 32.904 31.823 -0.507 0.000 0.987 252 V HN 0.815 nan 8.190 nan 0.000 0.477 253 D N 2.993 122.886 120.400 -0.846 0.000 2.655 253 D HA 0.440 5.083 4.640 0.005 0.000 0.229 253 D C -1.587 174.077 176.300 -1.060 0.000 1.229 253 D CA -0.459 53.088 54.000 -0.755 0.000 0.807 253 D CB 1.759 42.309 40.800 -0.416 0.000 1.514 253 D HN 0.353 nan 8.370 nan 0.000 0.444 254 Y N 1.623 121.668 120.300 -0.426 0.000 2.584 254 Y HA 0.327 4.880 4.550 0.005 0.000 0.358 254 Y C -1.962 173.843 175.900 -0.159 0.000 1.028 254 Y CA -1.921 55.784 58.100 -0.657 0.000 1.148 254 Y CB 0.898 38.951 38.460 -0.678 0.000 1.126 254 Y HN 0.020 nan 8.280 nan 0.000 0.658 255 P HA -0.041 nan 4.420 nan 0.000 0.264 255 P C 0.838 178.263 177.300 0.209 0.000 1.193 255 P CA 0.330 63.508 63.100 0.130 0.000 0.763 255 P CB 1.363 33.124 31.700 0.103 0.000 0.810 256 E N 3.065 123.341 120.200 0.128 0.000 2.265 256 E HA -0.243 4.110 4.350 0.005 0.000 0.196 256 E C 1.324 177.983 176.600 0.098 0.000 0.996 256 E CA 1.273 57.746 56.400 0.121 0.000 0.832 256 E CB -0.082 29.663 29.700 0.075 0.000 0.756 256 E HN 0.465 nan 8.360 nan 0.000 0.491 257 N N 0.110 118.855 118.700 0.074 0.000 2.381 257 N HA -0.161 4.582 4.740 0.005 0.000 0.182 257 N C 1.472 176.986 175.510 0.007 0.000 1.025 257 N CA 1.071 54.142 53.050 0.036 0.000 0.888 257 N CB -0.223 38.277 38.487 0.022 0.000 0.965 257 N HN 0.287 nan 8.380 nan 0.000 0.438 258 L N -2.282 118.949 121.223 0.014 0.000 2.701 258 L HA 0.282 4.625 4.340 0.005 0.000 0.238 258 L C -0.380 176.278 176.870 -0.352 0.000 1.106 258 L CA -0.046 54.689 54.840 -0.176 0.000 0.898 258 L CB 0.314 42.215 42.059 -0.263 0.000 1.188 258 L HN -0.010 nan 8.230 nan 0.000 0.508 259 Y N 0.290 120.610 120.300 0.034 0.000 2.787 259 Y HA 0.418 4.971 4.550 0.006 0.000 0.352 259 Y C -1.424 174.497 175.900 0.035 0.000 1.027 259 Y CA -1.378 56.746 58.100 0.041 0.000 1.219 259 Y CB -0.073 38.414 38.460 0.045 0.000 1.110 259 Y HN -0.165 nan 8.280 nan 0.000 0.614 274 Y N 2.609 122.890 120.300 -0.031 0.000 2.526 274 Y HA 0.009 4.563 4.550 0.005 0.000 0.330 274 Y C 1.910 177.725 175.900 -0.141 0.000 1.156 274 Y CA 0.087 58.095 58.100 -0.152 0.000 1.419 274 Y CB 0.721 38.899 38.460 -0.470 0.000 1.250 274 Y HN 0.627 nan 8.280 nan 0.000 0.540 275 E N 2.636 122.531 120.200 -0.508 0.000 2.265 275 E HA -0.254 4.099 4.350 0.005 0.000 0.196 275 E C 0.456 176.667 176.600 -0.648 0.000 0.996 275 E CA 1.652 57.738 56.400 -0.523 0.000 0.832 275 E CB -0.444 28.930 29.700 -0.543 0.000 0.756 275 E HN 0.789 nan 8.360 nan 0.000 0.491 276 Y N -0.374 119.453 120.300 -0.789 0.000 2.466 276 Y HA 0.099 4.653 4.550 0.005 0.000 0.272 276 Y C -0.032 175.899 175.900 0.052 0.000 1.169 276 Y CA -0.116 57.775 58.100 -0.349 0.000 1.285 276 Y CB 0.377 38.632 38.460 -0.343 0.000 1.078 276 Y HN -0.002 nan 8.280 nan 0.000 0.523 277 Y N 1.760 122.040 120.300 -0.034 0.000 2.417 277 Y HA 0.480 5.034 4.550 0.005 0.000 0.336 277 Y C -0.070 175.630 175.900 -0.334 0.000 0.961 277 Y CA -1.804 56.120 58.100 -0.292 0.000 1.215 277 Y CB 0.218 38.416 38.460 -0.436 0.000 1.120 277 Y HN -0.032 nan 8.280 nan 0.000 0.499 278 R N 1.434 121.920 120.500 -0.022 0.000 2.561 278 R HA 0.294 4.637 4.340 0.005 0.000 0.297 278 R C 0.946 177.311 176.300 0.108 0.000 0.969 278 R CA -0.792 55.320 56.100 0.020 0.000 0.879 278 R CB 1.828 32.167 30.300 0.066 0.000 1.178 278 R HN 0.532 nan 8.270 nan 0.000 0.445 279 N N 2.411 121.152 118.700 0.068 0.000 2.137 279 N HA -0.184 4.560 4.740 0.005 0.000 0.190 279 N C 1.304 176.893 175.510 0.132 0.000 1.017 279 N CA 1.269 54.390 53.050 0.119 0.000 0.859 279 N CB 0.201 38.727 38.487 0.066 0.000 1.002 279 N HN 0.628 nan 8.380 nan 0.000 0.428 280 I N 0.700 121.344 120.570 0.122 0.000 3.001 280 I HA -0.169 4.005 4.170 0.005 0.000 0.268 280 I C 0.459 176.717 176.117 0.234 0.000 1.267 280 I CA 0.989 62.375 61.300 0.143 0.000 1.472 280 I CB -0.045 38.021 38.000 0.111 0.000 1.089 280 I HN -0.018 nan 8.210 nan 0.000 0.468 281 D N 0.805 121.327 120.400 0.203 0.000 2.355 281 D HA 0.146 4.789 4.640 0.005 0.000 0.218 281 D C 0.768 177.003 176.300 -0.109 0.000 1.004 281 D CA 0.366 54.440 54.000 0.123 0.000 0.880 281 D CB 0.014 40.899 40.800 0.141 0.000 0.911 281 D HN 0.280 nan 8.370 nan 0.000 0.528 282 I N 0.250 120.799 120.570 -0.036 0.000 2.668 282 I HA 0.064 4.238 4.170 0.005 0.000 0.285 282 I C 1.745 177.748 176.117 -0.189 0.000 1.168 282 I CA 0.721 61.915 61.300 -0.176 0.000 1.424 282 I CB 0.572 38.511 38.000 -0.101 0.000 1.377 282 I HN 0.202 nan 8.210 nan 0.000 0.560 283 G N 4.118 112.706 108.800 -0.353 0.000 2.268 283 G HA2 -0.205 3.758 3.960 0.005 0.000 0.240 283 G HA3 -0.205 3.758 3.960 0.005 0.000 0.240 283 G C 0.641 175.214 174.900 -0.545 0.000 1.010 283 G CA -0.115 44.773 45.100 -0.353 0.000 0.618 283 G HN 0.981 nan 8.290 nan 0.000 0.516 284 G N -0.467 107.823 108.800 -0.850 0.000 2.651 284 G HA2 0.537 4.500 3.960 0.005 0.000 0.260 284 G HA3 0.537 4.500 3.960 0.005 0.000 0.260 284 G C -0.416 174.012 174.900 -0.787 0.000 1.216 284 G CA -0.321 44.065 45.100 -1.189 0.000 0.913 284 G HN 0.452 nan 8.290 nan 0.000 0.535 285 F N -0.013 119.805 119.950 -0.220 0.000 2.532 285 F HA 0.355 4.886 4.527 0.006 0.000 0.321 285 F C 0.310 176.130 175.800 0.033 0.000 1.089 285 F CA -1.067 56.893 58.000 -0.067 0.000 0.926 285 F CB 2.181 41.216 39.000 0.058 0.000 1.168 285 F HN 0.553 nan 8.300 nan 0.000 0.459 286 N N 0.216 118.947 118.700 0.052 0.000 2.477 286 N HA 0.442 5.185 4.740 0.005 0.000 0.284 286 N C 0.535 175.732 175.510 -0.521 0.000 1.182 286 N CA -0.766 52.251 53.050 -0.056 0.000 0.949 286 N CB 1.275 39.758 38.487 -0.007 0.000 1.204 286 N HN 0.644 nan 8.380 nan 0.000 0.526 287 G N -0.998 107.258 108.800 -0.907 0.000 2.683 287 G HA2 0.104 4.067 3.960 0.005 0.000 0.213 287 G HA3 0.104 4.067 3.960 0.005 0.000 0.213 287 G C 0.032 174.542 174.900 -0.650 0.000 1.142 287 G CA -0.047 44.237 45.100 -1.359 0.000 0.793 287 G HN 0.795 nan 8.290 nan 0.000 0.534 288 R N -0.782 119.553 120.500 -0.277 0.000 2.712 288 R HA 0.452 4.795 4.340 0.005 0.000 0.272 288 R C -1.628 174.680 176.300 0.012 0.000 1.032 288 R CA -1.073 55.028 56.100 0.001 0.000 0.874 288 R CB 0.821 31.205 30.300 0.140 0.000 1.256 288 R HN -0.097 nan 8.270 nan 0.000 0.468 289 E N 1.671 121.921 120.200 0.084 0.000 2.452 289 E HA 0.039 4.392 4.350 0.005 0.000 0.261 289 E C -0.223 176.436 176.600 0.098 0.000 0.987 289 E CA 0.554 57.000 56.400 0.076 0.000 0.926 289 E CB 0.091 29.854 29.700 0.106 0.000 0.934 289 E HN 0.613 nan 8.360 nan 0.000 0.452 290 N N 1.282 120.088 118.700 0.178 0.000 2.741 290 N HA -0.201 4.542 4.740 0.005 0.000 0.250 290 N C -0.837 174.761 175.510 0.148 0.000 1.115 290 N CA 1.084 54.306 53.050 0.286 0.000 0.724 290 N CB -0.736 37.883 38.487 0.220 0.000 1.090 290 N HN 0.426 nan 8.380 nan 0.000 0.558 291 K N -0.005 120.481 120.400 0.144 0.000 2.303 291 K HA 0.541 4.864 4.320 0.005 0.000 0.233 291 K C 0.752 177.529 176.600 0.295 0.000 1.046 291 K CA -0.861 55.529 56.287 0.171 0.000 0.895 291 K CB 1.234 33.807 32.500 0.123 0.000 1.220 291 K HN -0.067 nan 8.250 nan 0.000 0.470 292 L N 0.988 122.415 121.223 0.340 0.000 2.453 292 L HA 0.149 4.493 4.340 0.005 0.000 0.261 292 L C 0.512 177.533 176.870 0.251 0.000 1.179 292 L CA -0.330 54.684 54.840 0.290 0.000 0.813 292 L CB 0.967 43.181 42.059 0.259 0.000 1.110 292 L HN 0.539 nan 8.230 nan 0.000 0.466 293 S N 0.750 116.563 115.700 0.188 0.000 2.572 293 S HA 0.119 4.592 4.470 0.005 0.000 0.279 293 S C -0.340 174.444 174.600 0.305 0.000 1.341 293 S CA -0.225 58.065 58.200 0.150 0.000 1.043 293 S CB 0.543 63.644 63.200 -0.165 0.000 0.887 293 S HN 0.575 nan 8.310 nan 0.000 0.516 294 D N 0.625 121.267 120.400 0.403 0.000 2.936 294 D HA 0.248 4.891 4.640 0.005 0.000 0.238 294 D C 0.946 177.429 176.300 0.304 0.000 1.248 294 D CA -0.480 53.705 54.000 0.308 0.000 0.903 294 D CB 1.311 42.238 40.800 0.212 0.000 1.544 294 D HN 0.345 nan 8.370 nan 0.000 0.543 295 T N 1.974 116.715 114.554 0.313 0.000 2.653 295 T HA -0.260 4.094 4.350 0.005 0.000 0.267 295 T C 1.996 176.781 174.700 0.141 0.000 1.037 295 T CA 2.509 64.779 62.100 0.283 0.000 1.159 295 T CB -0.636 68.322 68.868 0.149 0.000 0.859 295 T HN 0.786 nan 8.240 nan 0.000 0.449 296 C N 0.477 119.823 119.300 0.077 0.000 2.419 296 C HA -0.045 4.419 4.460 0.005 0.000 0.281 296 C C 2.247 177.133 174.990 -0.174 0.000 1.336 296 C CA -0.159 58.760 59.018 -0.165 0.000 1.770 296 C CB -2.033 25.609 27.740 -0.163 0.000 1.929 296 C HN 0.520 nan 8.230 nan 0.000 0.509 297 Y N 2.435 122.883 120.300 0.246 0.000 2.497 297 Y HA -0.022 4.531 4.550 0.006 0.000 0.292 297 Y C 2.816 178.710 175.900 -0.010 0.000 1.137 297 Y CA 1.089 59.332 58.100 0.238 0.000 1.285 297 Y CB -1.105 37.530 38.460 0.292 0.000 0.991 297 Y HN 0.366 nan 8.280 nan 0.000 0.556 298 S N -0.638 115.151 115.700 0.148 0.000 2.383 298 S HA -0.215 4.258 4.470 0.005 0.000 0.229 298 S C 1.790 176.314 174.600 -0.126 0.000 1.030 298 S CA 1.299 59.485 58.200 -0.023 0.000 1.002 298 S CB -0.470 62.938 63.200 0.347 0.000 0.829 298 S HN 0.756 nan 8.310 nan 0.000 0.467 299 W N 0.712 121.790 121.300 -0.370 0.000 2.488 299 W HA -0.068 4.596 4.660 0.006 0.000 0.304 299 W C 1.468 177.783 176.519 -0.340 0.000 1.175 299 W CA 0.437 57.478 57.345 -0.506 0.000 1.365 299 W CB -0.626 28.304 29.460 -0.884 0.000 1.131 299 W HN 0.353 nan 8.180 nan 0.000 0.520 300 W N 0.354 121.569 121.300 -0.141 0.000 2.350 300 W HA -0.239 4.424 4.660 0.006 0.000 0.289 300 W C 2.884 179.390 176.519 -0.022 0.000 1.215 300 W CA 1.038 58.292 57.345 -0.150 0.000 1.236 300 W CB -1.152 28.391 29.460 0.138 0.000 1.130 300 W HN -0.095 nan 8.180 nan 0.000 0.541 301 C N 0.548 119.883 119.300 0.059 0.000 2.543 301 C HA -0.137 4.326 4.460 0.005 0.000 0.281 301 C C 3.069 177.999 174.990 -0.100 0.000 1.276 301 C CA 2.088 61.075 59.018 -0.052 0.000 1.700 301 C CB -1.248 26.315 27.740 -0.296 0.000 2.093 301 C HN 0.435 nan 8.230 nan 0.000 0.488 302 T N -1.515 112.905 114.554 -0.223 0.000 2.951 302 T HA 0.076 4.429 4.350 0.005 0.000 0.268 302 T C 1.880 176.547 174.700 -0.056 0.000 1.073 302 T CA 1.683 63.756 62.100 -0.045 0.000 1.134 302 T CB -0.837 68.161 68.868 0.217 0.000 0.884 302 T HN 0.600 nan 8.240 nan 0.000 0.479 303 G N 0.954 109.549 108.800 -0.342 0.000 2.408 303 G HA2 -0.102 3.861 3.960 0.005 0.000 0.217 303 G HA3 -0.102 3.861 3.960 0.005 0.000 0.217 303 G C 1.840 176.708 174.900 -0.055 0.000 1.150 303 G CA 0.766 45.598 45.100 -0.446 0.000 0.776 303 G HN 0.545 nan 8.290 nan 0.000 0.542 304 S N 0.390 116.122 115.700 0.053 0.000 2.355 304 S HA 0.002 4.476 4.470 0.005 0.000 0.222 304 S C 2.296 176.936 174.600 0.066 0.000 1.031 304 S CA 0.717 58.921 58.200 0.007 0.000 0.993 304 S CB -0.233 63.044 63.200 0.128 0.000 0.859 304 S HN 0.300 nan 8.310 nan 0.000 0.453 305 L N -0.359 120.937 121.223 0.122 0.000 2.046 305 L HA -0.124 4.219 4.340 0.005 0.000 0.208 305 L C 2.296 179.284 176.870 0.197 0.000 1.077 305 L CA 1.470 56.428 54.840 0.197 0.000 0.747 305 L CB -0.520 41.655 42.059 0.193 0.000 0.896 305 L HN 0.330 nan 8.230 nan 0.000 0.432 306 Y N 1.085 121.408 120.300 0.038 0.000 2.181 306 Y HA -0.275 4.278 4.550 0.005 0.000 0.288 306 Y C 2.486 178.364 175.900 -0.038 0.000 1.146 306 Y CA 1.709 59.812 58.100 0.006 0.000 1.164 306 Y CB -0.062 38.400 38.460 0.003 0.000 0.982 306 Y HN 0.240 nan 8.280 nan 0.000 0.515 307 N N 0.332 119.107 118.700 0.125 0.000 2.309 307 N HA -0.139 4.604 4.740 0.005 0.000 0.182 307 N C 1.798 177.285 175.510 -0.039 0.000 1.018 307 N CA 1.594 54.658 53.050 0.023 0.000 0.876 307 N CB -0.257 38.180 38.487 -0.085 0.000 0.972 307 N HN 0.464 nan 8.380 nan 0.000 0.434 308 I N -0.408 120.158 120.570 -0.006 0.000 2.233 308 I HA -0.105 4.068 4.170 0.005 0.000 0.243 308 I C 0.369 176.372 176.117 -0.189 0.000 1.093 308 I CA 0.977 62.283 61.300 0.011 0.000 1.380 308 I CB 0.088 38.212 38.000 0.206 0.000 1.067 308 I HN 0.014 nan 8.210 nan 0.000 0.413 309 D N -0.697 119.465 120.400 -0.397 0.000 2.878 309 D HA 0.071 4.715 4.640 0.005 0.000 0.211 309 D C 0.667 176.567 176.300 -0.667 0.000 1.271 309 D CA -0.216 53.356 54.000 -0.714 0.000 0.845 309 D CB 1.990 41.894 40.800 -1.493 0.000 1.679 309 D HN -0.044 nan 8.370 nan 0.000 0.536 310 V N 2.365 121.877 119.914 -0.670 0.000 2.546 310 V HA -0.208 3.915 4.120 0.005 0.000 0.254 310 V C 1.307 177.164 176.094 -0.396 0.000 1.076 310 V CA 2.020 63.797 62.300 -0.872 0.000 1.087 310 V CB -0.809 30.573 31.823 -0.735 0.000 0.674 310 V HN 0.492 nan 8.190 nan 0.000 0.470 311 N N -0.304 118.220 118.700 -0.295 0.000 2.457 311 N HA 0.103 4.846 4.740 0.005 0.000 0.180 311 N C 1.338 176.934 175.510 0.143 0.000 1.050 311 N CA 0.907 53.919 53.050 -0.063 0.000 0.906 311 N CB -0.186 38.272 38.487 -0.048 0.000 0.968 311 N HN 0.456 nan 8.380 nan 0.000 0.445 312 F N 1.375 121.302 119.950 -0.037 0.000 2.502 312 F HA 0.050 4.581 4.527 0.006 0.000 0.298 312 F C 1.884 177.697 175.800 0.021 0.000 1.111 312 F CA -0.051 57.946 58.000 -0.006 0.000 1.445 312 F CB -0.845 38.153 39.000 -0.004 0.000 1.081 312 F HN 0.104 nan 8.300 nan 0.000 0.558 313 I N -1.673 119.036 120.570 0.233 0.000 2.567 313 I HA -0.202 3.972 4.170 0.005 0.000 0.257 313 I C 1.642 177.811 176.117 0.087 0.000 1.184 313 I CA 1.415 62.821 61.300 0.176 0.000 1.451 313 I CB -0.684 37.474 38.000 0.263 0.000 1.089 313 I HN -0.051 nan 8.210 nan 0.000 0.441 314 K N 1.072 121.533 120.400 0.101 0.000 2.487 314 K HA 0.206 4.529 4.320 0.005 0.000 0.192 314 K C 1.680 178.293 176.600 0.021 0.000 1.027 314 K CA 0.397 56.712 56.287 0.048 0.000 1.054 314 K CB 0.071 32.608 32.500 0.061 0.000 0.824 314 K HN 0.442 nan 8.250 nan 0.000 0.510 315 L N 0.852 122.094 121.223 0.031 0.000 2.418 315 L HA 0.015 4.358 4.340 0.005 0.000 0.218 315 L C 1.027 177.866 176.870 -0.052 0.000 1.125 315 L CA 0.089 54.915 54.840 -0.024 0.000 0.835 315 L CB -0.128 41.893 42.059 -0.064 0.000 0.953 315 L HN -0.008 nan 8.230 nan 0.000 0.454 316 V N -4.276 115.618 119.914 -0.033 0.000 3.211 316 V HA 0.356 4.479 4.120 0.005 0.000 0.319 316 V C -0.201 175.836 176.094 -0.095 0.000 1.096 316 V CA -0.972 61.298 62.300 -0.050 0.000 1.029 316 V CB 1.796 33.661 31.823 0.070 0.000 1.137 316 V HN -0.088 nan 8.190 nan 0.000 0.453 317 D N 0.807 121.127 120.400 -0.134 0.000 2.441 317 D HA 0.296 4.939 4.640 0.005 0.000 0.221 317 D C 0.897 177.087 176.300 -0.184 0.000 1.156 317 D CA 0.036 53.949 54.000 -0.144 0.000 0.896 317 D CB 0.873 41.584 40.800 -0.148 0.000 1.028 317 D HN 0.629 nan 8.370 nan 0.000 0.509 318 L N 3.101 124.200 121.223 -0.207 0.000 2.291 318 L HA -0.091 4.252 4.340 0.005 0.000 0.214 318 L C 1.971 178.743 176.870 -0.164 0.000 1.120 318 L CA 0.277 54.912 54.840 -0.341 0.000 0.799 318 L CB -0.167 41.690 42.059 -0.338 0.000 0.925 318 L HN 0.316 nan 8.230 nan 0.000 0.446 319 N N 0.291 118.948 118.700 -0.072 0.000 2.106 319 N HA -0.137 4.607 4.740 0.005 0.000 0.188 319 N C 1.747 177.265 175.510 0.014 0.000 1.029 319 N CA 1.090 54.143 53.050 0.004 0.000 0.848 319 N CB -0.068 38.419 38.487 0.001 0.000 1.007 319 N HN 0.234 nan 8.380 nan 0.000 0.423 320 K N 1.259 121.636 120.400 -0.038 0.000 2.148 320 K HA 0.075 4.399 4.320 0.005 0.000 0.204 320 K C 1.972 178.576 176.600 0.007 0.000 1.050 320 K CA 0.592 56.861 56.287 -0.030 0.000 0.942 320 K CB -0.332 32.106 32.500 -0.102 0.000 0.724 320 K HN 0.122 nan 8.250 nan 0.000 0.446 321 A N 1.868 124.657 122.820 -0.052 0.000 1.877 321 A HA -0.200 4.123 4.320 0.005 0.000 0.216 321 A C 2.076 179.867 177.584 0.345 0.000 1.186 321 A CA 1.575 53.651 52.037 0.066 0.000 0.620 321 A CB -0.400 18.430 19.000 -0.284 0.000 0.822 321 A HN 0.370 nan 8.150 nan 0.000 0.443 322 E N -0.659 119.720 120.200 0.299 0.000 2.077 322 E HA -0.227 4.126 4.350 0.005 0.000 0.193 322 E C 1.780 178.553 176.600 0.288 0.000 0.989 322 E CA 1.223 57.879 56.400 0.428 0.000 0.800 322 E CB -0.209 29.747 29.700 0.427 0.000 0.746 322 E HN 0.752 nan 8.360 nan 0.000 0.452 323 D N 0.048 120.575 120.400 0.212 0.000 2.123 323 D HA -0.233 4.410 4.640 0.005 0.000 0.196 323 D C 1.870 178.277 176.300 0.177 0.000 0.992 323 D CA 1.033 55.129 54.000 0.160 0.000 0.833 323 D CB -0.186 40.681 40.800 0.111 0.000 0.954 323 D HN 0.176 nan 8.370 nan 0.000 0.455 324 Y N 0.706 121.067 120.300 0.101 0.000 2.128 324 Y HA -0.140 4.413 4.550 0.005 0.000 0.284 324 Y C 1.988 177.977 175.900 0.147 0.000 1.154 324 Y CA 1.637 59.799 58.100 0.103 0.000 1.149 324 Y CB -0.355 38.161 38.460 0.093 0.000 0.976 324 Y HN 0.046 nan 8.280 nan 0.000 0.505 325 L N -0.660 120.681 121.223 0.196 0.000 2.005 325 L HA -0.219 4.124 4.340 0.005 0.000 0.207 325 L C 2.433 179.402 176.870 0.164 0.000 1.072 325 L CA 1.384 56.307 54.840 0.140 0.000 0.744 325 L CB -0.664 41.502 42.059 0.178 0.000 0.895 325 L HN 0.276 nan 8.230 nan 0.000 0.433 326 L N -0.434 120.868 121.223 0.132 0.000 2.109 326 L HA -0.113 4.230 4.340 0.005 0.000 0.207 326 L C 1.927 178.788 176.870 -0.015 0.000 1.086 326 L CA 0.868 55.751 54.840 0.071 0.000 0.760 326 L CB -0.369 41.739 42.059 0.081 0.000 0.910 326 L HN 0.365 nan 8.230 nan 0.000 0.437 327 N N -1.083 117.609 118.700 -0.014 0.000 2.348 327 N HA 0.006 4.749 4.740 0.005 0.000 0.183 327 N C 1.482 176.938 175.510 -0.091 0.000 1.094 327 N CA 0.400 53.424 53.050 -0.044 0.000 0.885 327 N CB 0.433 38.920 38.487 -0.001 0.000 1.065 327 N HN 0.214 nan 8.380 nan 0.000 0.472 328 K N 0.173 120.486 120.400 -0.145 0.000 2.240 328 K HA 0.156 4.480 4.320 0.005 0.000 0.202 328 K C 1.814 178.248 176.600 -0.276 0.000 1.053 328 K CA 1.110 57.270 56.287 -0.211 0.000 0.973 328 K CB -0.530 31.820 32.500 -0.250 0.000 0.924 328 K HN 0.245 nan 8.250 nan 0.000 0.477 329 T N -1.717 112.633 114.554 -0.340 0.000 2.990 329 T HA 0.076 4.430 4.350 0.005 0.000 0.250 329 T C 0.914 175.483 174.700 -0.217 0.000 1.041 329 T CA -0.261 61.696 62.100 -0.239 0.000 1.010 329 T CB 0.281 69.018 68.868 -0.219 0.000 1.003 329 T HN 0.044 nan 8.240 nan 0.000 0.499 330 Q N 2.278 121.870 119.800 -0.347 0.000 2.263 330 Q HA 0.043 4.386 4.340 0.005 0.000 0.289 330 Q C -0.491 175.200 176.000 -0.516 0.000 1.061 330 Q CA -0.112 55.176 55.803 -0.858 0.000 0.927 330 Q CB 0.276 28.573 28.738 -0.735 0.000 1.154 330 Q HN 0.285 nan 8.270 nan 0.000 0.378 331 N N 3.572 121.967 118.700 -0.509 0.000 2.469 331 N HA 0.006 4.749 4.740 0.005 0.000 0.239 331 N C 0.261 175.544 175.510 -0.378 0.000 1.053 331 N CA 0.056 52.893 53.050 -0.354 0.000 0.937 331 N CB 0.904 39.253 38.487 -0.231 0.000 1.163 331 N HN 0.676 nan 8.380 nan 0.000 0.509 332 Q N 2.458 122.044 119.800 -0.356 0.000 2.230 332 Q HA -0.081 4.262 4.340 0.005 0.000 0.202 332 Q C 1.074 176.866 176.000 -0.346 0.000 0.963 332 Q CA 0.989 56.598 55.803 -0.323 0.000 0.866 332 Q CB 0.350 28.938 28.738 -0.251 0.000 0.931 332 Q HN 0.529 nan 8.270 nan 0.000 0.452 333 L N -1.039 119.891 121.223 -0.489 0.000 2.145 333 L HA -0.010 4.333 4.340 0.005 0.000 0.201 333 L C 1.725 178.330 176.870 -0.441 0.000 1.075 333 L CA 1.377 55.872 54.840 -0.575 0.000 0.773 333 L CB -0.334 41.169 42.059 -0.926 0.000 0.936 333 L HN 0.068 nan 8.230 nan 0.000 0.451 334 F N -0.576 119.303 119.950 -0.118 0.000 2.714 334 F HA 0.545 5.075 4.527 0.005 0.000 0.294 334 F C 1.489 177.233 175.800 -0.093 0.000 1.120 334 F CA -0.074 57.881 58.000 -0.075 0.000 1.398 334 F CB -0.965 38.009 39.000 -0.043 0.000 1.120 334 F HN 0.072 nan 8.300 nan 0.000 0.589 335 G N -0.074 108.661 108.800 -0.109 0.000 2.795 335 G HA2 0.388 4.352 3.960 0.005 0.000 0.664 335 G HA3 0.388 4.352 3.960 0.005 0.000 0.664 335 G C 0.156 174.842 174.900 -0.356 0.000 1.381 335 G CA -0.421 44.548 45.100 -0.217 0.000 0.853 335 G HN 1.253 nan 8.290 nan 0.000 0.545 336 G N -1.692 106.923 108.800 -0.309 0.000 2.855 336 G HA2 0.298 4.262 3.960 0.005 0.000 0.352 336 G HA3 0.298 4.262 3.960 0.005 0.000 0.352 336 G C -0.356 174.222 174.900 -0.536 0.000 1.415 336 G CA 0.229 44.844 45.100 -0.809 0.000 0.871 336 G HN 1.758 nan 8.290 nan 0.000 0.543 337 F N 0.401 120.072 119.950 -0.464 0.000 2.520 337 F HA 0.633 5.163 4.527 0.005 0.000 0.322 337 F C 1.094 176.749 175.800 -0.241 0.000 1.103 337 F CA 0.018 57.845 58.000 -0.288 0.000 0.926 337 F CB 2.308 41.154 39.000 -0.256 0.000 1.154 337 F HN 0.787 nan 8.300 nan 0.000 0.453 338 G N 1.387 110.152 108.800 -0.058 0.000 2.504 338 G HA2 0.262 4.225 3.960 0.005 0.000 0.288 338 G HA3 0.262 4.225 3.960 0.005 0.000 0.288 338 G C 0.678 175.458 174.900 -0.200 0.000 1.182 338 G CA -0.583 44.449 45.100 -0.112 0.000 0.894 338 G HN 0.821 nan 8.290 nan 0.000 0.521 339 R N -0.315 119.903 120.500 -0.469 0.000 2.103 339 R HA -0.112 4.231 4.340 0.005 0.000 0.242 339 R C 0.296 176.485 176.300 -0.186 0.000 1.142 339 R CA 2.315 57.995 56.100 -0.699 0.000 0.960 339 R CB -0.117 29.802 30.300 -0.635 0.000 0.858 339 R HN 0.785 nan 8.270 nan 0.000 0.439 340 D N -4.157 116.188 120.400 -0.092 0.000 2.752 340 D HA 0.212 4.855 4.640 0.005 0.000 0.313 340 D C -2.351 173.931 176.300 -0.031 0.000 1.225 340 D CA -1.617 52.395 54.000 0.020 0.000 0.976 340 D CB 0.882 41.731 40.800 0.081 0.000 1.443 340 D HN -0.306 nan 8.370 nan 0.000 0.515 341 P HA 0.074 nan 4.420 nan 0.000 0.230 341 P C -0.161 177.119 177.300 -0.033 0.000 1.158 341 P CA 0.782 63.851 63.100 -0.052 0.000 0.769 341 P CB 0.164 31.846 31.700 -0.029 0.000 0.807 342 D N -2.005 118.387 120.400 -0.012 0.000 2.369 342 D HA 0.116 4.759 4.640 0.005 0.000 0.211 342 D C 0.199 176.496 176.300 -0.005 0.000 1.077 342 D CA 0.431 54.428 54.000 -0.005 0.000 0.842 342 D CB 0.329 41.130 40.800 0.002 0.000 0.947 342 D HN 0.050 nan 8.370 nan 0.000 0.509 343 S N 0.311 115.999 115.700 -0.021 0.000 2.565 343 S HA 0.376 4.850 4.470 0.005 0.000 0.290 343 S C 0.361 174.950 174.600 -0.019 0.000 1.150 343 S CA -0.706 57.478 58.200 -0.026 0.000 1.058 343 S CB 1.894 65.056 63.200 -0.063 0.000 1.032 343 S HN 0.190 nan 8.310 nan 0.000 0.510 344 T N 1.517 116.069 114.554 -0.002 0.000 2.913 344 T HA 0.404 4.757 4.350 0.005 0.000 0.297 344 T C -2.617 172.079 174.700 -0.006 0.000 1.029 344 T CA -1.612 60.495 62.100 0.012 0.000 1.104 344 T CB 0.082 68.946 68.868 -0.007 0.000 0.964 344 T HN 0.285 nan 8.240 nan 0.000 0.532 345 P HA 0.267 nan 4.420 nan 0.000 0.269 345 P C -0.895 176.427 177.300 0.035 0.000 1.215 345 P CA -0.059 62.949 63.100 -0.153 0.000 0.780 345 P CB 0.346 31.737 31.700 -0.514 0.000 0.898 346 D N 0.052 120.505 120.400 0.089 0.000 2.596 346 D HA 0.378 5.021 4.640 0.005 0.000 0.234 346 D C -2.498 173.996 176.300 0.324 0.000 1.181 346 D CA -1.995 52.187 54.000 0.302 0.000 0.856 346 D CB 0.858 41.790 40.800 0.221 0.000 1.498 346 D HN -0.048 nan 8.370 nan 0.000 0.446 347 P HA -0.163 nan 4.420 nan 0.000 0.215 347 P C 1.540 178.836 177.300 -0.007 0.000 1.153 347 P CA 1.128 64.475 63.100 0.411 0.000 0.853 347 P CB 0.084 31.999 31.700 0.358 0.000 0.788 348 M N -1.445 117.901 119.600 -0.424 0.000 2.077 348 M HA -0.187 4.296 4.480 0.005 0.000 0.261 348 M C 2.107 178.000 176.300 -0.677 0.000 1.070 348 M CA 1.878 56.475 55.300 -1.172 0.000 1.125 348 M CB -0.665 31.324 32.600 -1.019 0.000 1.339 348 M HN 0.054 nan 8.290 nan 0.000 0.409 349 H N -0.774 118.132 119.070 -0.274 0.000 2.421 349 H HA -0.053 4.506 4.556 0.005 0.000 0.298 349 H C 2.262 177.454 175.328 -0.226 0.000 1.087 349 H CA 1.720 57.638 56.048 -0.217 0.000 1.330 349 H CB -0.276 29.417 29.762 -0.115 0.000 1.388 349 H HN 0.439 nan 8.280 nan 0.000 0.526 350 S N 0.474 116.167 115.700 -0.011 0.000 2.368 350 S HA -0.173 4.301 4.470 0.005 0.000 0.225 350 S C 2.022 176.598 174.600 -0.040 0.000 1.030 350 S CA 1.046 59.248 58.200 0.004 0.000 0.999 350 S CB -0.444 62.770 63.200 0.024 0.000 0.844 350 S HN 0.453 nan 8.310 nan 0.000 0.459 351 Y N 2.127 122.375 120.300 -0.087 0.000 2.200 351 Y HA 0.014 4.567 4.550 0.005 0.000 0.290 351 Y C 1.831 177.454 175.900 -0.462 0.000 1.137 351 Y CA 1.184 59.170 58.100 -0.191 0.000 1.163 351 Y CB -0.375 37.984 38.460 -0.169 0.000 0.988 351 Y HN 0.132 nan 8.280 nan 0.000 0.518 352 L N -0.534 120.345 121.223 -0.574 0.000 2.217 352 L HA -0.109 4.235 4.340 0.005 0.000 0.211 352 L C 2.700 179.112 176.870 -0.764 0.000 1.107 352 L CA 0.810 55.161 54.840 -0.815 0.000 0.783 352 L CB -0.862 40.774 42.059 -0.705 0.000 0.919 352 L HN 0.307 nan 8.230 nan 0.000 0.442 353 A N 0.480 122.852 122.820 -0.745 0.000 1.902 353 A HA -0.157 4.166 4.320 0.005 0.000 0.217 353 A C 2.232 179.218 177.584 -0.997 0.000 1.181 353 A CA 1.409 52.862 52.037 -0.974 0.000 0.623 353 A CB -0.583 17.364 19.000 -1.755 0.000 0.818 353 A HN 0.354 nan 8.150 nan 0.000 0.443 354 L N -0.900 119.781 121.223 -0.903 0.000 2.109 354 L HA -0.125 4.218 4.340 0.005 0.000 0.207 354 L C 3.076 179.532 176.870 -0.690 0.000 1.086 354 L CA 0.889 55.317 54.840 -0.687 0.000 0.760 354 L CB -0.545 41.241 42.059 -0.456 0.000 0.910 354 L HN 0.416 nan 8.230 nan 0.000 0.437 355 A N -0.374 121.894 122.820 -0.920 0.000 1.908 355 A HA -0.208 4.116 4.320 0.005 0.000 0.218 355 A C 2.520 179.722 177.584 -0.637 0.000 1.181 355 A CA 2.182 53.639 52.037 -0.967 0.000 0.627 355 A CB -0.629 17.386 19.000 -1.643 0.000 0.818 355 A HN 0.380 nan 8.150 nan 0.000 0.445 356 S N -0.058 115.253 115.700 -0.648 0.000 2.356 356 S HA -0.110 4.364 4.470 0.005 0.000 0.223 356 S C 1.826 175.622 174.600 -1.341 0.000 1.032 356 S CA 1.541 59.226 58.200 -0.858 0.000 1.005 356 S CB -0.491 62.130 63.200 -0.966 0.000 0.867 356 S HN 0.512 nan 8.310 nan 0.000 0.449 357 L N 1.117 121.763 121.223 -0.962 0.000 2.083 357 L HA -0.092 4.251 4.340 0.005 0.000 0.209 357 L C 2.730 179.508 176.870 -0.152 0.000 1.083 357 L CA 1.188 55.682 54.840 -0.578 0.000 0.752 357 L CB -0.580 41.108 42.059 -0.618 0.000 0.899 357 L HN 0.351 nan 8.230 nan 0.000 0.433 358 S N 0.304 115.877 115.700 -0.212 0.000 2.368 358 S HA -0.195 4.278 4.470 0.005 0.000 0.225 358 S C 1.977 176.595 174.600 0.030 0.000 1.030 358 S CA 1.200 59.387 58.200 -0.022 0.000 0.999 358 S CB -0.218 62.906 63.200 -0.127 0.000 0.844 358 S HN 0.289 nan 8.310 nan 0.000 0.459 359 L N 0.756 121.919 121.223 -0.100 0.000 2.042 359 L HA 0.001 4.344 4.340 0.005 0.000 0.210 359 L C 1.975 178.995 176.870 0.250 0.000 1.076 359 L CA 1.840 56.679 54.840 -0.002 0.000 0.749 359 L CB -0.818 41.233 42.059 -0.012 0.000 0.893 359 L HN 0.495 nan 8.230 nan 0.000 0.432 360 W N -1.107 120.285 121.300 0.153 0.000 2.523 360 W HA 0.167 4.830 4.660 0.006 0.000 0.278 360 W C 0.886 177.519 176.519 0.190 0.000 1.236 360 W CA 0.134 57.586 57.345 0.177 0.000 1.306 360 W CB -0.820 28.756 29.460 0.194 0.000 1.101 360 W HN 0.269 nan 8.180 nan 0.000 0.577 361 N N -0.793 118.163 118.700 0.428 0.000 3.091 361 N HA -0.085 4.658 4.740 0.005 0.000 0.185 361 N C 0.926 176.537 175.510 0.168 0.000 1.398 361 N CA 0.058 53.242 53.050 0.223 0.000 0.938 361 N CB -0.710 37.834 38.487 0.094 0.000 1.605 361 N HN 0.115 nan 8.380 nan 0.000 0.597 362 H N 0.204 119.357 119.070 0.138 0.000 2.387 362 H HA -0.039 4.521 4.556 0.005 0.000 0.299 362 H C 0.503 175.877 175.328 0.078 0.000 1.099 362 H CA 1.566 57.684 56.048 0.118 0.000 1.315 362 H CB 0.201 30.003 29.762 0.066 0.000 1.380 362 H HN 0.324 nan 8.280 nan 0.000 0.513 363 E N 1.504 121.343 120.200 -0.601 0.000 2.077 363 E HA -0.115 4.239 4.350 0.005 0.000 0.193 363 E C 2.352 178.827 176.600 -0.208 0.000 0.989 363 E CA 1.139 57.322 56.400 -0.362 0.000 0.800 363 E CB -0.071 29.403 29.700 -0.377 0.000 0.746 363 E HN 0.498 nan 8.360 nan 0.000 0.452 364 K N 0.007 120.228 120.400 -0.298 0.000 2.147 364 K HA -0.113 4.210 4.320 0.005 0.000 0.205 364 K C 0.542 176.888 176.600 -0.423 0.000 1.049 364 K CA 1.072 57.101 56.287 -0.429 0.000 0.936 364 K CB 0.023 32.112 32.500 -0.685 0.000 0.722 364 K HN 0.121 nan 8.250 nan 0.000 0.446 365 F N -0.318 119.647 119.950 0.025 0.000 2.653 365 F HA 0.389 4.919 4.527 0.005 0.000 0.304 365 F C 0.614 176.445 175.800 0.050 0.000 1.092 365 F CA -0.010 58.018 58.000 0.048 0.000 1.279 365 F CB 0.636 39.670 39.000 0.056 0.000 1.044 365 F HN 0.059 nan 8.300 nan 0.000 0.564 366 A N 0.594 123.508 122.820 0.156 0.000 2.869 366 A HA -0.221 4.102 4.320 0.005 0.000 0.280 366 A C -0.194 177.479 177.584 0.148 0.000 1.458 366 A CA 0.432 52.545 52.037 0.127 0.000 0.776 366 A CB -2.484 16.585 19.000 0.115 0.000 1.028 366 A HN 0.327 nan 8.150 nan 0.000 0.547 367 L N -0.241 121.088 121.223 0.177 0.000 2.334 367 L HA 0.442 4.785 4.340 0.005 0.000 0.272 367 L C 0.975 177.936 176.870 0.151 0.000 1.020 367 L CA -1.034 53.892 54.840 0.144 0.000 0.812 367 L CB 0.966 43.099 42.059 0.123 0.000 1.264 367 L HN 0.418 nan 8.230 nan 0.000 0.439 368 Q N 1.314 121.158 119.800 0.073 0.000 2.392 368 Q HA 0.092 4.435 4.340 0.005 0.000 0.262 368 Q C -0.436 175.537 176.000 -0.044 0.000 1.003 368 Q CA 0.138 55.959 55.803 0.029 0.000 0.888 368 Q CB 0.919 29.653 28.738 -0.008 0.000 1.260 368 Q HN 0.496 nan 8.270 nan 0.000 0.435 369 E N 0.870 120.971 120.200 -0.165 0.000 2.398 369 E HA 0.106 4.459 4.350 0.005 0.000 0.263 369 E C -0.616 175.888 176.600 -0.159 0.000 1.046 369 E CA -0.101 56.108 56.400 -0.318 0.000 0.908 369 E CB 0.652 30.105 29.700 -0.413 0.000 0.963 369 E HN 0.288 nan 8.360 nan 0.000 0.431 370 I N 2.871 123.350 120.570 -0.152 0.000 2.493 370 I HA 0.121 4.294 4.170 0.005 0.000 0.298 370 I C -0.569 175.519 176.117 -0.049 0.000 0.998 370 I CA -0.479 60.761 61.300 -0.101 0.000 1.137 370 I CB 1.458 39.375 38.000 -0.138 0.000 1.310 370 I HN 0.344 nan 8.210 nan 0.000 0.445 371 N N 7.877 126.571 118.700 -0.009 0.000 2.439 371 N HA 0.348 5.091 4.740 0.005 0.000 0.249 371 N C -2.299 173.287 175.510 0.126 0.000 1.003 371 N CA -1.786 51.264 53.050 0.001 0.000 0.942 371 N CB 1.951 40.373 38.487 -0.108 0.000 1.115 371 N HN 0.309 nan 8.380 nan 0.000 0.505 372 P HA 0.143 nan 4.420 nan 0.000 0.236 372 P C 1.113 178.625 177.300 0.354 0.000 1.177 372 P CA 0.519 63.811 63.100 0.320 0.000 0.773 372 P CB 0.501 32.213 31.700 0.021 0.000 0.878 373 I N -1.778 118.907 120.570 0.193 0.000 2.400 373 I HA -0.115 4.059 4.170 0.005 0.000 0.248 373 I C 1.524 177.833 176.117 0.321 0.000 1.109 373 I CA 1.145 62.542 61.300 0.161 0.000 1.425 373 I CB -0.280 37.718 38.000 -0.003 0.000 1.094 373 I HN -0.135 nan 8.210 nan 0.000 0.425 374 L N -0.260 121.080 121.223 0.196 0.000 2.554 374 L HA 0.113 4.457 4.340 0.005 0.000 0.225 374 L C 0.751 177.815 176.870 0.322 0.000 1.104 374 L CA 0.626 55.601 54.840 0.224 0.000 0.866 374 L CB -0.406 41.659 42.059 0.009 0.000 1.047 374 L HN 0.162 nan 8.230 nan 0.000 0.468 375 T N 0.570 115.342 114.554 0.364 0.000 4.096 375 T HA -0.217 4.137 4.350 0.005 0.000 0.343 375 T C 0.113 174.865 174.700 0.087 0.000 0.756 375 T CA 1.297 63.542 62.100 0.242 0.000 1.914 375 T CB -2.337 66.722 68.868 0.318 0.000 1.873 375 T HN 0.490 nan 8.240 nan 0.000 0.850 376 I N -2.959 117.607 120.570 -0.007 0.000 3.108 376 I HA 0.793 4.966 4.170 0.005 0.000 0.312 376 I C 0.675 176.795 176.117 0.005 0.000 1.095 376 I CA -1.369 59.923 61.300 -0.012 0.000 1.000 376 I CB 1.911 39.818 38.000 -0.155 0.000 1.229 376 I HN 0.157 nan 8.210 nan 0.000 0.454 377 T N -0.572 113.995 114.554 0.022 0.000 2.900 377 T HA 0.215 4.568 4.350 0.005 0.000 0.307 377 T C 0.716 175.451 174.700 0.057 0.000 1.065 377 T CA -0.373 61.726 62.100 -0.003 0.000 1.105 377 T CB 1.019 69.868 68.868 -0.031 0.000 0.979 377 T HN 0.768 nan 8.240 nan 0.000 0.544 378 K N 0.802 121.230 120.400 0.048 0.000 2.147 378 K HA -0.153 4.170 4.320 0.005 0.000 0.205 378 K C 2.283 178.979 176.600 0.160 0.000 1.049 378 K CA 1.657 58.017 56.287 0.122 0.000 0.936 378 K CB -0.091 32.448 32.500 0.065 0.000 0.722 378 K HN 0.811 nan 8.250 nan 0.000 0.446 379 E N 0.227 120.483 120.200 0.092 0.000 2.106 379 E HA -0.139 4.214 4.350 0.005 0.000 0.192 379 E C 2.027 178.704 176.600 0.129 0.000 0.984 379 E CA 0.843 57.298 56.400 0.092 0.000 0.806 379 E CB 0.099 29.823 29.700 0.039 0.000 0.750 379 E HN 0.088 nan 8.360 nan 0.000 0.458 380 S N -0.741 115.021 115.700 0.104 0.000 2.368 380 S HA -0.194 4.279 4.470 0.005 0.000 0.225 380 S C 1.809 176.610 174.600 0.334 0.000 1.030 380 S CA 1.047 59.334 58.200 0.146 0.000 0.999 380 S CB -0.392 62.831 63.200 0.037 0.000 0.844 380 S HN 0.460 nan 8.310 nan 0.000 0.459 381 Y N 2.105 122.512 120.300 0.178 0.000 2.224 381 Y HA -0.099 4.455 4.550 0.006 0.000 0.289 381 Y C 2.525 178.604 175.900 0.299 0.000 1.146 381 Y CA 1.835 60.089 58.100 0.257 0.000 1.182 381 Y CB -0.661 37.915 38.460 0.194 0.000 0.983 381 Y HN 0.247 nan 8.280 nan 0.000 0.524 382 Q N -0.487 119.432 119.800 0.199 0.000 2.030 382 Q HA -0.238 4.105 4.340 0.005 0.000 0.204 382 Q C 2.319 178.352 176.000 0.055 0.000 0.986 382 Q CA 1.958 57.801 55.803 0.067 0.000 0.843 382 Q CB -1.314 27.487 28.738 0.106 0.000 0.904 382 Q HN 0.593 nan 8.270 nan 0.000 0.420 383 F N 0.891 120.851 119.950 0.017 0.000 2.087 383 F HA -0.310 4.219 4.527 0.003 0.000 0.299 383 F C 2.118 177.916 175.800 -0.003 0.000 1.100 383 F CA 1.855 59.861 58.000 0.010 0.000 1.226 383 F CB -0.632 38.394 39.000 0.043 0.000 0.983 383 F HN 0.162 nan 8.300 nan 0.000 0.479 384 F N 1.019 120.921 119.950 -0.080 0.000 2.134 384 F HA -0.135 4.395 4.527 0.006 0.000 0.299 384 F C 2.295 177.912 175.800 -0.305 0.000 1.097 384 F CA 2.157 60.046 58.000 -0.186 0.000 1.264 384 F CB -0.748 38.277 39.000 0.041 0.000 1.001 384 F HN -0.090 nan 8.300 nan 0.000 0.479 385 K N -0.092 119.923 120.400 -0.642 0.000 2.296 385 K HA -0.058 4.265 4.320 0.005 0.000 0.200 385 K C 1.874 178.129 176.600 -0.575 0.000 1.048 385 K CA 1.323 57.141 56.287 -0.783 0.000 0.966 385 K CB 0.007 32.198 32.500 -0.515 0.000 0.754 385 K HN 0.419 nan 8.250 nan 0.000 0.466 386 E N -0.597 119.329 120.200 -0.457 0.000 2.251 386 E HA -0.031 4.323 4.350 0.005 0.000 0.194 386 E C 1.240 177.579 176.600 -0.434 0.000 0.964 386 E CA 0.450 56.635 56.400 -0.358 0.000 0.868 386 E CB 0.504 30.069 29.700 -0.224 0.000 0.828 386 E HN 0.186 nan 8.360 nan 0.000 0.481 387 E N 0.282 120.126 120.200 -0.595 0.000 2.389 387 E HA 0.057 4.410 4.350 0.005 0.000 0.199 387 E C 0.422 176.580 176.600 -0.737 0.000 0.978 387 E CA 0.116 56.128 56.400 -0.646 0.000 0.912 387 E CB 0.772 29.920 29.700 -0.920 0.000 0.907 387 E HN 0.113 nan 8.360 nan 0.000 0.494 388 I N 3.890 123.976 120.570 -0.807 0.000 2.293 388 I HA 0.021 4.194 4.170 0.005 0.000 0.299 388 I C 0.127 175.690 176.117 -0.924 0.000 1.153 388 I CA -0.094 60.672 61.300 -0.891 0.000 1.302 388 I CB -0.323 37.314 38.000 -0.605 0.000 1.460 388 I HN -0.281 nan 8.210 nan 0.000 0.552 389 K N 7.391 126.995 120.400 -1.328 0.000 2.244 389 K HA 0.311 4.634 4.320 0.005 0.000 0.263 389 K C -0.482 175.794 176.600 -0.540 0.000 1.103 389 K CA -0.449 55.390 56.287 -0.747 0.000 0.966 389 K CB 0.587 32.755 32.500 -0.553 0.000 1.429 389 K HN 0.277 nan 8.250 nan 0.000 0.434 390 Y N 0.000 120.159 120.300 -0.235 0.000 2.660 390 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 390 Y CA 0.000 58.062 58.100 -0.063 0.000 1.940 390 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 390 Y HN 0.000 nan 8.280 nan 0.000 0.758