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 3kvr_1_B DATA FIRST_RESID 14 DATA SEQUENCE HNDLVQLCNP HIAAMKEDIL YHFSLSTSTH DFPAMFGDVK FVCVGGSPSR DATA SEQUENCE MKAFIKYVAM ELGFAHXXXD YPNICEGTDR YAMFKVGPVL SVSHGMGVPS DATA SEQUENCE IAIMLHELIK LLYHAHCSGV TLIRIGTSGG IGLEPGSVVI TRQAVDPCFK DATA SEQUENCE PEFEQIVLGK REVRNTDLDE QLVQELARCS AELGEFPTVV GNTMCTLDFY DATA SEQUENCE EGQGRLDGAL CSYTEKDKQD YLRAAYAAGI RNIEMEASVF AAMCNACGLR DATA SEQUENCE AAVVCVTLLN RLEGDQISSP HDVLAEYQQR PQRLVGQFIK KRLMQA 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 14 H HA 0.000 nan 4.556 nan 0.000 0.296 14 H C 0.000 175.332 175.328 0.006 0.000 0.993 14 H CA 0.000 56.052 56.048 0.007 0.000 1.023 14 H CB 0.000 29.766 29.762 0.006 0.000 1.292 15 N N 3.524 121.974 118.700 -0.417 0.000 2.414 15 N HA 0.215 4.955 4.740 -0.000 0.000 0.256 15 N C -0.726 174.482 175.510 -0.503 0.000 1.029 15 N CA -0.617 52.213 53.050 -0.366 0.000 0.948 15 N CB 1.041 39.416 38.487 -0.187 0.000 1.102 15 N HN 0.427 nan 8.380 nan 0.000 0.496 16 D N 1.366 121.575 120.400 -0.318 0.000 2.372 16 D HA 0.171 4.811 4.640 -0.000 0.000 0.243 16 D C 0.278 176.522 176.300 -0.093 0.000 1.121 16 D CA -0.173 53.718 54.000 -0.183 0.000 0.898 16 D CB 0.894 41.648 40.800 -0.076 0.000 1.202 16 D HN 0.433 nan 8.370 nan 0.000 0.428 17 L N 1.723 122.924 121.223 -0.037 0.000 2.426 17 L HA 0.078 4.418 4.340 -0.000 0.000 0.271 17 L C 0.062 176.956 176.870 0.040 0.000 1.169 17 L CA -0.595 54.252 54.840 0.011 0.000 0.836 17 L CB 0.875 42.956 42.059 0.037 0.000 1.112 17 L HN 0.107 nan 8.230 nan 0.000 0.465 18 V N 4.124 124.077 119.914 0.065 0.000 2.493 18 V HA -0.027 4.093 4.120 -0.000 0.000 0.292 18 V C 0.353 176.546 176.094 0.166 0.000 1.016 18 V CA -0.077 62.276 62.300 0.089 0.000 1.097 18 V CB 0.416 32.299 31.823 0.099 0.000 0.947 18 V HN 0.638 nan 8.190 nan 0.000 0.479 19 Q N 4.192 124.034 119.800 0.071 0.000 2.297 19 Q HA 0.664 5.004 4.340 -0.000 0.000 0.268 19 Q C -0.528 175.396 176.000 -0.126 0.000 1.045 19 Q CA -0.630 55.182 55.803 0.015 0.000 0.861 19 Q CB 2.642 31.376 28.738 -0.005 0.000 1.344 19 Q HN 0.592 nan 8.270 nan 0.000 0.452 20 L N -0.406 120.646 121.223 -0.284 0.000 2.331 20 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 20 L C -0.026 176.744 176.870 -0.166 0.000 1.015 20 L CA -0.842 53.831 54.840 -0.278 0.000 0.807 20 L CB 1.353 43.138 42.059 -0.458 0.000 1.293 20 L HN 0.610 nan 8.230 nan 0.000 0.451 21 C N 1.132 120.362 119.300 -0.117 0.000 2.429 21 C HA 0.339 4.799 4.460 -0.000 0.000 0.310 21 C C 0.178 175.141 174.990 -0.044 0.000 1.446 21 C CA -0.437 58.538 59.018 -0.071 0.000 1.747 21 C CB -1.717 25.996 27.740 -0.045 0.000 2.865 21 C HN 0.627 nan 8.230 nan 0.000 0.554 22 N N 1.375 120.033 118.700 -0.070 0.000 2.594 22 N HA 0.273 5.013 4.740 -0.000 0.000 0.280 22 N C -1.753 173.733 175.510 -0.040 0.000 1.156 22 N CA -1.318 51.730 53.050 -0.004 0.000 0.831 22 N CB 1.919 40.428 38.487 0.037 0.000 1.379 22 N HN -0.006 nan 8.380 nan 0.000 0.536 23 P HA -0.037 nan 4.420 nan 0.000 0.226 23 P C 0.375 177.597 177.300 -0.130 0.000 1.153 23 P CA 1.069 64.090 63.100 -0.131 0.000 0.777 23 P CB 0.266 31.849 31.700 -0.194 0.000 0.794 24 H N -0.947 118.107 119.070 -0.026 0.000 2.521 24 H HA 0.011 4.567 4.556 -0.000 0.000 0.286 24 H C 1.770 177.101 175.328 0.005 0.000 1.034 24 H CA 0.683 56.726 56.048 -0.008 0.000 1.278 24 H CB -0.730 29.027 29.762 -0.009 0.000 1.386 24 H HN 0.124 nan 8.280 nan 0.000 0.567 25 I N 0.332 120.962 120.570 0.099 0.000 2.333 25 I HA -0.123 4.047 4.170 -0.000 0.000 0.246 25 I C 2.533 178.739 176.117 0.148 0.000 1.106 25 I CA 0.930 62.295 61.300 0.108 0.000 1.411 25 I CB -0.480 37.547 38.000 0.045 0.000 1.082 25 I HN 0.270 nan 8.210 nan 0.000 0.420 26 A N 0.658 123.550 122.820 0.119 0.000 1.927 26 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 26 A C 2.329 179.976 177.584 0.103 0.000 1.185 26 A CA 2.175 54.295 52.037 0.138 0.000 0.639 26 A CB -1.045 18.015 19.000 0.101 0.000 0.820 26 A HN 0.422 nan 8.150 nan 0.000 0.451 27 A N -1.518 121.350 122.820 0.080 0.000 2.238 27 A HA 0.471 4.791 4.320 -0.000 0.000 0.208 27 A C 0.858 178.485 177.584 0.071 0.000 1.177 27 A CA -0.021 52.055 52.037 0.065 0.000 0.804 27 A CB -0.396 18.634 19.000 0.050 0.000 0.823 27 A HN 0.547 nan 8.150 nan 0.000 0.482 28 M N -0.684 118.966 119.600 0.084 0.000 2.318 28 M HA 0.351 4.831 4.480 -0.000 0.000 0.347 28 M C 1.567 177.897 176.300 0.050 0.000 1.175 28 M CA 0.002 55.342 55.300 0.066 0.000 1.075 28 M CB 1.464 34.106 32.600 0.071 0.000 1.614 28 M HN 0.160 nan 8.290 nan 0.000 0.456 29 K N 2.028 122.450 120.400 0.036 0.000 2.209 29 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 29 K C 0.685 177.294 176.600 0.015 0.000 1.048 29 K CA 1.595 57.898 56.287 0.026 0.000 0.940 29 K CB -0.158 32.356 32.500 0.023 0.000 0.729 29 K HN 0.801 nan 8.250 nan 0.000 0.451 30 E N -0.330 119.878 120.200 0.014 0.000 2.335 30 E HA 0.291 4.641 4.350 -0.000 0.000 0.280 30 E C -2.220 174.379 176.600 -0.002 0.000 0.918 30 E CA -0.665 55.734 56.400 -0.002 0.000 0.765 30 E CB 1.853 31.563 29.700 0.018 0.000 1.218 30 E HN 0.245 nan 8.360 nan 0.000 0.425 31 D N 4.091 124.462 120.400 -0.048 0.000 2.471 31 D HA 0.352 4.992 4.640 -0.000 0.000 0.245 31 D C -0.911 175.404 176.300 0.024 0.000 1.116 31 D CA -0.415 53.584 54.000 -0.001 0.000 0.853 31 D CB 0.795 41.615 40.800 0.033 0.000 1.123 31 D HN 0.359 nan 8.370 nan 0.000 0.540 32 I N 4.348 124.963 120.570 0.076 0.000 2.325 32 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 32 I C 0.242 176.450 176.117 0.151 0.000 1.019 32 I CA -0.624 60.752 61.300 0.126 0.000 1.302 32 I CB 1.175 39.249 38.000 0.123 0.000 1.401 32 I HN 0.281 nan 8.210 nan 0.000 0.485 33 L N 7.395 128.733 121.223 0.191 0.000 2.422 33 L HA 0.106 4.446 4.340 -0.000 0.000 0.256 33 L C 0.958 177.916 176.870 0.146 0.000 1.202 33 L CA -0.337 54.609 54.840 0.176 0.000 1.119 33 L CB -0.397 41.845 42.059 0.304 0.000 1.383 33 L HN 0.678 nan 8.230 nan 0.000 0.411 34 Y N 1.856 122.144 120.300 -0.021 0.000 2.151 34 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 34 Y C 2.372 178.167 175.900 -0.174 0.000 1.166 34 Y CA 1.890 59.910 58.100 -0.132 0.000 1.163 34 Y CB -0.011 38.287 38.460 -0.270 0.000 0.974 34 Y HN 0.510 nan 8.280 nan 0.000 0.511 35 H N -1.821 117.215 119.070 -0.056 0.000 2.551 35 H HA 0.021 4.577 4.556 -0.000 0.000 0.266 35 H C 1.500 176.924 175.328 0.160 0.000 0.977 35 H CA 0.950 56.971 56.048 -0.046 0.000 1.163 35 H CB -0.334 29.521 29.762 0.155 0.000 1.381 35 H HN 0.457 nan 8.280 nan 0.000 0.581 36 F N 0.086 120.126 119.950 0.150 0.000 2.746 36 F HA 0.026 4.553 4.527 -0.000 0.000 0.297 36 F C 1.269 177.058 175.800 -0.018 0.000 1.113 36 F CA -0.288 57.765 58.000 0.089 0.000 1.367 36 F CB 0.616 39.656 39.000 0.066 0.000 1.111 36 F HN -0.108 nan 8.300 nan 0.000 0.590 37 S N 1.473 117.237 115.700 0.107 0.000 3.682 37 S HA -0.162 4.308 4.470 -0.000 0.000 0.354 37 S C -0.462 174.171 174.600 0.055 0.000 1.034 37 S CA -0.007 58.213 58.200 0.033 0.000 1.084 37 S CB -1.345 61.857 63.200 0.003 0.000 0.903 37 S HN 0.154 nan 8.310 nan 0.000 0.470 38 L N 0.848 122.130 121.223 0.098 0.000 2.309 38 L HA 0.929 5.269 4.340 -0.000 0.000 0.261 38 L C 0.098 177.106 176.870 0.229 0.000 1.021 38 L CA -0.227 54.591 54.840 -0.036 0.000 0.823 38 L CB 1.781 43.805 42.059 -0.057 0.000 1.366 38 L HN 0.328 nan 8.230 nan 0.000 0.423 39 S N -1.653 114.267 115.700 0.367 0.000 2.537 39 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 39 S C 0.768 175.627 174.600 0.432 0.000 1.142 39 S CA 0.212 58.623 58.200 0.353 0.000 0.870 39 S CB 1.206 64.556 63.200 0.251 0.000 1.112 39 S HN 0.835 nan 8.310 nan 0.000 0.466 40 T N 1.181 115.798 114.554 0.106 0.000 2.759 40 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 40 T C 1.989 176.742 174.700 0.089 0.000 1.042 40 T CA 2.100 64.183 62.100 -0.029 0.000 1.140 40 T CB -0.976 67.700 68.868 -0.321 0.000 0.864 40 T HN 0.978 nan 8.240 nan 0.000 0.455 41 S N 1.553 117.303 115.700 0.084 0.000 2.481 41 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 41 S C 1.966 176.615 174.600 0.082 0.000 0.996 41 S CA 1.007 59.250 58.200 0.071 0.000 0.942 41 S CB -0.862 62.369 63.200 0.052 0.000 0.768 41 S HN 0.821 nan 8.310 nan 0.000 0.520 42 T N -2.655 111.988 114.554 0.147 0.000 2.959 42 T HA 0.360 4.710 4.350 -0.000 0.000 0.254 42 T C -0.030 174.552 174.700 -0.198 0.000 1.003 42 T CA -0.260 61.852 62.100 0.019 0.000 0.950 42 T CB -0.133 68.769 68.868 0.058 0.000 1.090 42 T HN 0.489 nan 8.240 nan 0.000 0.503 43 H N 0.679 119.820 119.070 0.118 0.000 2.690 43 H HA 0.626 5.182 4.556 -0.000 0.000 0.368 43 H C -1.417 173.994 175.328 0.138 0.000 1.150 43 H CA -1.016 55.064 56.048 0.053 0.000 1.174 43 H CB 1.428 31.145 29.762 -0.075 0.000 1.684 43 H HN -0.024 nan 8.280 nan 0.000 0.538 44 D N 2.361 122.838 120.400 0.128 0.000 2.441 44 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 44 D C 0.154 176.530 176.300 0.127 0.000 1.156 44 D CA -0.094 53.984 54.000 0.129 0.000 0.896 44 D CB 0.048 40.864 40.800 0.027 0.000 1.028 44 D HN 0.332 nan 8.370 nan 0.000 0.509 45 F N 3.564 123.558 119.950 0.073 0.000 2.146 45 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 45 F C -0.658 175.203 175.800 0.102 0.000 1.096 45 F CA 0.362 58.469 58.000 0.177 0.000 1.275 45 F CB -1.404 37.738 39.000 0.237 0.000 1.008 45 F HN 0.400 nan 8.300 nan 0.000 0.480 46 P HA -0.201 nan 4.420 nan 0.000 0.215 46 P C 1.591 178.917 177.300 0.042 0.000 1.157 46 P CA 2.417 65.567 63.100 0.083 0.000 0.868 46 P CB -0.196 31.518 31.700 0.023 0.000 0.788 47 A N -1.241 121.582 122.820 0.005 0.000 1.940 47 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 47 A C 2.196 179.701 177.584 -0.132 0.000 1.176 47 A CA 2.013 54.024 52.037 -0.043 0.000 0.631 47 A CB -1.452 17.519 19.000 -0.048 0.000 0.814 47 A HN 0.139 nan 8.150 nan 0.000 0.446 48 M N -2.889 116.552 119.600 -0.265 0.000 2.288 48 M HA 0.120 4.600 4.480 -0.000 0.000 0.266 48 M C 0.763 176.629 176.300 -0.723 0.000 1.072 48 M CA 1.304 56.216 55.300 -0.647 0.000 1.132 48 M CB 0.123 32.042 32.600 -1.134 0.000 1.386 48 M HN 0.504 nan 8.290 nan 0.000 0.432 49 F N -2.816 117.128 119.950 -0.010 0.000 2.925 49 F HA 0.304 4.831 4.527 -0.000 0.000 0.355 49 F C 1.911 177.730 175.800 0.032 0.000 1.073 49 F CA -0.361 57.644 58.000 0.008 0.000 1.127 49 F CB -0.141 38.874 39.000 0.026 0.000 1.123 49 F HN 0.023 nan 8.300 nan 0.000 0.551 50 G N 0.599 109.502 108.800 0.172 0.000 2.470 50 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 50 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 50 G C 1.098 176.061 174.900 0.105 0.000 1.121 50 G CA 1.424 46.607 45.100 0.139 0.000 0.766 50 G HN 0.414 nan 8.290 nan 0.000 0.553 51 D N 0.072 120.526 120.400 0.090 0.000 2.368 51 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 51 D C 0.581 176.919 176.300 0.063 0.000 1.112 51 D CA -0.434 53.606 54.000 0.066 0.000 0.834 51 D CB -0.236 40.599 40.800 0.059 0.000 0.953 51 D HN 0.061 nan 8.370 nan 0.000 0.505 52 V N 1.311 121.282 119.914 0.094 0.000 2.585 52 V HA 0.037 4.157 4.120 -0.000 0.000 0.296 52 V C 1.199 177.285 176.094 -0.013 0.000 1.035 52 V CA 0.332 62.681 62.300 0.083 0.000 1.084 52 V CB 1.441 33.342 31.823 0.131 0.000 0.953 52 V HN 0.091 nan 8.190 nan 0.000 0.483 53 K N 3.630 123.970 120.400 -0.101 0.000 2.474 53 K HA 0.294 4.614 4.320 -0.000 0.000 0.204 53 K C -0.394 175.825 176.600 -0.634 0.000 1.220 53 K CA 0.481 56.517 56.287 -0.418 0.000 0.966 53 K CB 0.799 32.892 32.500 -0.678 0.000 1.049 53 K HN 0.526 nan 8.250 nan 0.000 0.554 54 F N 1.055 121.083 119.950 0.130 0.000 2.507 54 F HA 0.351 4.878 4.527 -0.000 0.000 0.328 54 F C -0.144 175.751 175.800 0.157 0.000 1.136 54 F CA -1.206 56.898 58.000 0.173 0.000 0.930 54 F CB 1.883 41.019 39.000 0.226 0.000 1.166 54 F HN -0.445 nan 8.300 nan 0.000 0.436 55 V N 2.589 122.676 119.914 0.289 0.000 2.357 55 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 55 V C -0.435 175.785 176.094 0.210 0.000 1.018 55 V CA -0.841 61.589 62.300 0.218 0.000 0.841 55 V CB 1.124 33.027 31.823 0.134 0.000 0.991 55 V HN 0.886 nan 8.190 nan 0.000 0.437 56 C N 5.263 124.676 119.300 0.190 0.000 2.341 56 C HA 0.849 5.309 4.460 -0.000 0.000 0.338 56 C C 0.280 175.270 174.990 0.001 0.000 1.257 56 C CA -0.787 58.252 59.018 0.034 0.000 1.883 56 C CB 0.690 28.327 27.740 -0.173 0.000 2.334 56 C HN 0.823 nan 8.230 nan 0.000 0.524 57 V N 0.820 120.709 119.914 -0.041 0.000 2.876 57 V HA 1.095 5.215 4.120 -0.000 0.000 0.312 57 V C -0.231 175.825 176.094 -0.062 0.000 1.085 57 V CA -0.054 62.261 62.300 0.024 0.000 0.945 57 V CB 1.462 33.380 31.823 0.159 0.000 1.017 57 V HN 1.317 nan 8.190 nan 0.000 0.428 58 G N 1.160 109.840 108.800 -0.201 0.000 2.601 58 G HA2 0.581 4.541 3.960 -0.000 0.000 0.291 58 G HA3 0.581 4.541 3.960 -0.000 0.000 0.291 58 G C 0.353 174.735 174.900 -0.863 0.000 1.456 58 G CA 0.013 44.870 45.100 -0.406 0.000 0.804 58 G HN 1.245 nan 8.290 nan 0.000 0.499 59 G N -0.232 108.160 108.800 -0.679 0.000 2.433 59 G HA2 0.134 4.094 3.960 -0.000 0.000 0.216 59 G HA3 0.134 4.094 3.960 -0.000 0.000 0.216 59 G C 1.141 175.907 174.900 -0.224 0.000 1.186 59 G CA 1.576 46.377 45.100 -0.499 0.000 0.779 59 G HN 1.262 nan 8.290 nan 0.000 0.543 60 S N 1.370 116.985 115.700 -0.141 0.000 2.499 60 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 60 S C -0.769 173.832 174.600 0.001 0.000 1.257 60 S CA -1.294 56.877 58.200 -0.049 0.000 1.050 60 S CB 1.747 64.924 63.200 -0.039 0.000 0.937 60 S HN 0.050 nan 8.310 nan 0.000 0.490 61 P HA -0.096 nan 4.420 nan 0.000 0.220 61 P C 1.392 178.771 177.300 0.131 0.000 1.148 61 P CA 1.091 64.275 63.100 0.141 0.000 0.803 61 P CB -0.167 31.624 31.700 0.153 0.000 0.782 62 S N -0.241 115.495 115.700 0.061 0.000 2.414 62 S HA -0.021 4.449 4.470 -0.000 0.000 0.227 62 S C 2.128 176.718 174.600 -0.016 0.000 1.022 62 S CA 0.242 58.455 58.200 0.022 0.000 0.958 62 S CB -0.854 62.357 63.200 0.019 0.000 0.797 62 S HN 0.036 nan 8.310 nan 0.000 0.493 63 R N 0.014 120.507 120.500 -0.011 0.000 2.120 63 R HA 0.108 4.448 4.340 -0.000 0.000 0.234 63 R C 1.763 178.066 176.300 0.005 0.000 1.123 63 R CA 1.420 57.506 56.100 -0.023 0.000 0.975 63 R CB -0.322 29.950 30.300 -0.047 0.000 0.866 63 R HN 0.400 nan 8.270 nan 0.000 0.446 64 M N 0.137 119.760 119.600 0.038 0.000 2.447 64 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 64 M C 1.867 178.161 176.300 -0.011 0.000 1.095 64 M CA 1.172 56.545 55.300 0.122 0.000 1.125 64 M CB -0.418 32.309 32.600 0.213 0.000 1.389 64 M HN -0.007 nan 8.290 nan 0.000 0.459 65 K N 0.336 120.555 120.400 -0.302 0.000 2.116 65 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 65 K C 1.941 178.273 176.600 -0.447 0.000 1.052 65 K CA 1.079 56.839 56.287 -0.877 0.000 0.952 65 K CB 0.138 32.118 32.500 -0.866 0.000 0.729 65 K HN 0.180 nan 8.250 nan 0.000 0.446 66 A N 0.739 123.434 122.820 -0.208 0.000 1.933 66 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 66 A C 1.948 179.492 177.584 -0.067 0.000 1.175 66 A CA 1.168 53.128 52.037 -0.127 0.000 0.628 66 A CB -0.737 18.228 19.000 -0.057 0.000 0.814 66 A HN 0.529 nan 8.150 nan 0.000 0.444 67 F N -0.118 119.746 119.950 -0.144 0.000 2.146 67 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 67 F C 1.840 177.601 175.800 -0.064 0.000 1.096 67 F CA 1.731 59.692 58.000 -0.065 0.000 1.275 67 F CB -0.143 38.825 39.000 -0.054 0.000 1.008 67 F HN 0.191 nan 8.300 nan 0.000 0.480 68 I N 1.046 121.420 120.570 -0.327 0.000 2.286 68 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 68 I C 2.197 177.953 176.117 -0.601 0.000 1.115 68 I CA 1.581 62.596 61.300 -0.475 0.000 1.392 68 I CB -0.553 37.275 38.000 -0.287 0.000 1.065 68 I HN 0.089 nan 8.210 nan 0.000 0.418 69 K N -0.947 119.077 120.400 -0.627 0.000 2.026 69 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 69 K C 2.258 178.695 176.600 -0.272 0.000 1.048 69 K CA 2.016 57.963 56.287 -0.567 0.000 0.929 69 K CB -0.566 31.710 32.500 -0.374 0.000 0.713 69 K HN 0.362 nan 8.250 nan 0.000 0.439 70 Y N 1.678 121.795 120.300 -0.305 0.000 2.165 70 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 70 Y C 1.921 177.671 175.900 -0.250 0.000 1.155 70 Y CA 1.250 59.223 58.100 -0.211 0.000 1.164 70 Y CB -0.203 38.168 38.460 -0.149 0.000 0.978 70 Y HN -0.233 nan 8.280 nan 0.000 0.513 71 V N 0.542 120.222 119.914 -0.390 0.000 2.427 71 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 71 V C 2.684 178.610 176.094 -0.280 0.000 1.051 71 V CA 1.601 63.646 62.300 -0.425 0.000 1.048 71 V CB -1.635 29.846 31.823 -0.569 0.000 0.666 71 V HN 0.576 nan 8.190 nan 0.000 0.456 72 A N -0.450 122.236 122.820 -0.224 0.000 1.877 72 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 72 A C 2.215 179.813 177.584 0.025 0.000 1.186 72 A CA 2.347 54.375 52.037 -0.015 0.000 0.620 72 A CB -0.527 18.522 19.000 0.081 0.000 0.822 72 A HN 0.448 nan 8.150 nan 0.000 0.443 73 M N -0.412 119.136 119.600 -0.087 0.000 2.082 73 M HA -0.170 4.310 4.480 -0.000 0.000 0.258 73 M C 1.874 178.092 176.300 -0.138 0.000 1.069 73 M CA 1.611 56.851 55.300 -0.099 0.000 1.102 73 M CB -0.297 32.217 32.600 -0.143 0.000 1.336 73 M HN 0.364 nan 8.290 nan 0.000 0.404 74 E N -0.241 119.802 120.200 -0.261 0.000 2.338 74 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 74 E C 1.369 177.918 176.600 -0.085 0.000 1.007 74 E CA 0.932 57.199 56.400 -0.221 0.000 0.849 74 E CB -0.043 29.437 29.700 -0.366 0.000 0.774 74 E HN 0.533 nan 8.360 nan 0.000 0.506 75 L N -0.832 120.395 121.223 0.007 0.000 2.857 75 L HA 0.311 4.651 4.340 -0.000 0.000 0.249 75 L C 1.118 178.003 176.870 0.024 0.000 1.172 75 L CA 0.080 54.980 54.840 0.099 0.000 0.980 75 L CB 0.384 42.637 42.059 0.324 0.000 1.299 75 L HN 0.013 nan 8.230 nan 0.000 0.535 76 G N 0.109 108.904 108.800 -0.008 0.000 2.198 76 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 76 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 76 G C 0.400 175.214 174.900 -0.144 0.000 1.025 76 G CA 0.303 45.353 45.100 -0.084 0.000 0.769 76 G HN 0.368 nan 8.290 nan 0.000 0.507 77 F N 1.119 121.067 119.950 -0.003 0.000 2.811 77 F HA 0.493 5.020 4.527 -0.000 0.000 0.301 77 F C 2.279 178.115 175.800 0.060 0.000 1.151 77 F CA 0.280 58.298 58.000 0.030 0.000 1.412 77 F CB -0.129 38.898 39.000 0.045 0.000 1.113 77 F HN 0.474 nan 8.300 nan 0.000 0.579 78 A N 0.496 123.424 122.820 0.180 0.000 2.536 78 A HA -0.023 4.297 4.320 -0.000 0.000 0.309 78 A C 0.501 178.197 177.584 0.186 0.000 1.242 78 A CA 0.866 53.001 52.037 0.162 0.000 1.050 78 A CB -0.304 18.740 19.000 0.074 0.000 1.137 78 A HN 0.545 nan 8.150 nan 0.000 0.544 84 Y N 1.408 121.718 120.300 0.016 0.000 2.526 84 Y HA 0.424 4.974 4.550 -0.000 0.000 0.328 84 Y C -1.908 174.112 175.900 0.199 0.000 0.995 84 Y CA -1.697 56.458 58.100 0.091 0.000 1.304 84 Y CB 1.442 39.938 38.460 0.059 0.000 1.096 84 Y HN 0.021 nan 8.280 nan 0.000 0.499 85 P HA -0.000 nan 4.420 nan 0.000 0.271 85 P C -0.326 177.094 177.300 0.200 0.000 1.216 85 P CA -0.272 62.935 63.100 0.179 0.000 0.776 85 P CB 1.052 32.790 31.700 0.063 0.000 0.881 86 N N 2.530 121.305 118.700 0.125 0.000 2.431 86 N HA 0.026 4.766 4.740 -0.000 0.000 0.265 86 N C 0.989 176.389 175.510 -0.183 0.000 1.184 86 N CA 0.121 53.049 53.050 -0.203 0.000 0.943 86 N CB -0.293 38.127 38.487 -0.112 0.000 1.080 86 N HN 0.312 nan 8.380 nan 0.000 0.477 87 I N 1.583 121.990 120.570 -0.272 0.000 2.830 87 I HA -0.135 4.035 4.170 -0.000 0.000 0.263 87 I C 0.706 176.741 176.117 -0.138 0.000 1.230 87 I CA 0.482 61.692 61.300 -0.151 0.000 1.480 87 I CB 0.066 37.998 38.000 -0.112 0.000 1.095 87 I HN 0.501 nan 8.210 nan 0.000 0.455 88 C N 1.665 120.858 119.300 -0.178 0.000 2.306 88 C HA 0.260 4.720 4.460 -0.000 0.000 0.341 88 C C 2.269 177.231 174.990 -0.047 0.000 1.381 88 C CA 0.126 59.091 59.018 -0.089 0.000 1.784 88 C CB -1.635 26.074 27.740 -0.052 0.000 2.555 88 C HN 0.561 nan 8.230 nan 0.000 0.565 89 E N 0.786 120.963 120.200 -0.039 0.000 2.267 89 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 89 E C 2.042 178.644 176.600 0.004 0.000 0.998 89 E CA 1.345 57.740 56.400 -0.008 0.000 0.830 89 E CB -0.516 29.187 29.700 0.005 0.000 0.751 89 E HN 0.757 nan 8.360 nan 0.000 0.491 90 G N -0.930 107.876 108.800 0.010 0.000 2.956 90 G HA2 0.271 4.231 3.960 -0.000 0.000 0.207 90 G HA3 0.271 4.231 3.960 -0.000 0.000 0.207 90 G C 0.611 175.501 174.900 -0.017 0.000 1.162 90 G CA 1.048 46.153 45.100 0.008 0.000 0.796 90 G HN 0.542 nan 8.290 nan 0.000 0.527 91 T N -0.894 113.650 114.554 -0.017 0.000 2.821 91 T HA 0.399 4.749 4.350 -0.000 0.000 0.306 91 T C -1.063 173.624 174.700 -0.021 0.000 1.313 91 T CA -0.192 61.884 62.100 -0.041 0.000 1.012 91 T CB 1.817 70.656 68.868 -0.049 0.000 1.298 91 T HN 0.014 nan 8.240 nan 0.000 0.502 92 D N 0.916 121.294 120.400 -0.037 0.000 2.501 92 D HA 0.257 4.897 4.640 -0.000 0.000 0.224 92 D C 1.352 177.606 176.300 -0.076 0.000 1.202 92 D CA -0.364 53.617 54.000 -0.032 0.000 0.829 92 D CB 0.293 41.080 40.800 -0.022 0.000 1.023 92 D HN 0.100 nan 8.370 nan 0.000 0.499 93 R N -0.155 120.275 120.500 -0.116 0.000 2.075 93 R HA 0.224 4.564 4.340 -0.000 0.000 0.226 93 R C -0.287 175.661 176.300 -0.585 0.000 1.114 93 R CA 0.953 56.856 56.100 -0.328 0.000 0.972 93 R CB -0.217 29.947 30.300 -0.227 0.000 0.869 93 R HN 0.285 nan 8.270 nan 0.000 0.437 94 Y N -2.166 118.212 120.300 0.130 0.000 2.571 94 Y HA 0.621 5.171 4.550 -0.000 0.000 0.341 94 Y C -0.702 175.222 175.900 0.041 0.000 1.076 94 Y CA -1.404 56.779 58.100 0.139 0.000 1.029 94 Y CB 1.964 40.611 38.460 0.311 0.000 1.308 94 Y HN -0.074 nan 8.280 nan 0.000 0.461 95 A N 3.239 126.157 122.820 0.164 0.000 2.337 95 A HA 0.864 5.184 4.320 -0.000 0.000 0.329 95 A C -1.111 176.313 177.584 -0.267 0.000 1.146 95 A CA -0.710 51.285 52.037 -0.071 0.000 0.800 95 A CB 1.367 20.382 19.000 0.025 0.000 1.220 95 A HN 0.800 nan 8.150 nan 0.000 0.472 96 M N 2.215 121.431 119.600 -0.640 0.000 2.327 96 M HA 0.736 5.216 4.480 -0.000 0.000 0.298 96 M C -2.195 173.563 176.300 -0.904 0.000 1.065 96 M CA -0.343 54.615 55.300 -0.568 0.000 0.916 96 M CB 1.259 33.591 32.600 -0.448 0.000 1.630 96 M HN 0.640 nan 8.290 nan 0.000 0.442 97 F N 2.574 122.550 119.950 0.044 0.000 2.576 97 F HA 0.640 5.167 4.527 -0.000 0.000 0.313 97 F C -0.595 175.255 175.800 0.085 0.000 1.078 97 F CA -0.802 57.241 58.000 0.072 0.000 0.921 97 F CB 2.019 41.058 39.000 0.066 0.000 1.232 97 F HN 0.407 nan 8.300 nan 0.000 0.459 98 K N 1.571 122.131 120.400 0.265 0.000 2.427 98 K HA 0.804 5.124 4.320 -0.000 0.000 0.252 98 K C -2.177 174.494 176.600 0.118 0.000 0.931 98 K CA -0.825 55.564 56.287 0.170 0.000 0.793 98 K CB 2.601 35.179 32.500 0.130 0.000 1.211 98 K HN 0.583 nan 8.250 nan 0.000 0.426 99 V N 4.319 124.242 119.914 0.014 0.000 2.711 99 V HA 0.662 4.782 4.120 -0.000 0.000 0.304 99 V C 0.274 176.159 176.094 -0.348 0.000 1.097 99 V CA 0.763 62.988 62.300 -0.125 0.000 0.906 99 V CB 0.858 32.610 31.823 -0.119 0.000 1.015 99 V HN 1.115 nan 8.190 nan 0.000 0.427 100 G N 8.042 116.589 108.800 -0.421 0.000 2.634 100 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.309 100 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.309 100 G C -1.407 173.413 174.900 -0.134 0.000 1.265 100 G CA 0.567 45.418 45.100 -0.416 0.000 0.998 100 G HN 0.900 nan 8.290 nan 0.000 0.551 101 P HA 0.333 nan 4.420 nan 0.000 0.262 101 P C 0.044 177.464 177.300 0.200 0.000 1.304 101 P CA 0.251 63.409 63.100 0.097 0.000 0.859 101 P CB 0.293 32.090 31.700 0.163 0.000 1.310 102 V N 1.672 121.672 119.914 0.143 0.000 2.394 102 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 102 V C 0.020 176.220 176.094 0.177 0.000 1.031 102 V CA -0.737 61.690 62.300 0.211 0.000 0.881 102 V CB 1.779 33.674 31.823 0.121 0.000 0.982 102 V HN -0.074 nan 8.190 nan 0.000 0.451 103 L N 4.287 125.646 121.223 0.226 0.000 2.356 103 L HA 0.710 5.050 4.340 -0.000 0.000 0.277 103 L C -0.142 176.868 176.870 0.232 0.000 0.996 103 L CA 0.379 55.337 54.840 0.197 0.000 0.822 103 L CB 2.063 44.203 42.059 0.135 0.000 1.256 103 L HN 0.675 nan 8.230 nan 0.000 0.413 104 S N 3.406 119.260 115.700 0.257 0.000 2.482 104 S HA 0.930 5.400 4.470 -0.000 0.000 0.303 104 S C -1.303 173.417 174.600 0.201 0.000 1.091 104 S CA -0.445 57.938 58.200 0.305 0.000 1.057 104 S CB 1.132 64.608 63.200 0.459 0.000 1.031 104 S HN 0.424 nan 8.310 nan 0.000 0.485 105 V N 3.604 123.598 119.914 0.132 0.000 2.777 105 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 105 V C -0.027 176.120 176.094 0.088 0.000 1.112 105 V CA -1.033 61.301 62.300 0.057 0.000 0.917 105 V CB 1.759 33.571 31.823 -0.018 0.000 1.018 105 V HN 0.938 nan 8.190 nan 0.000 0.426 106 S N 2.002 117.776 115.700 0.124 0.000 2.610 106 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 106 S C 0.434 175.181 174.600 0.245 0.000 1.274 106 S CA 0.015 58.277 58.200 0.102 0.000 1.023 106 S CB 0.662 63.945 63.200 0.138 0.000 0.962 106 S HN 1.124 nan 8.310 nan 0.000 0.523 107 H N -0.055 119.157 119.070 0.236 0.000 3.398 107 H HA 0.398 4.954 4.556 -0.000 0.000 0.260 107 H C 0.917 176.432 175.328 0.311 0.000 1.189 107 H CA -0.467 55.764 56.048 0.306 0.000 1.145 107 H CB -0.481 29.344 29.762 0.106 0.000 1.599 107 H HN 1.090 nan 8.280 nan 0.000 0.615 108 G N 2.270 111.228 108.800 0.263 0.000 2.645 108 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 108 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 108 G C -0.394 174.671 174.900 0.275 0.000 1.322 108 G CA 0.168 45.387 45.100 0.198 0.000 0.898 108 G HN 0.316 nan 8.290 nan 0.000 0.573 109 M N 0.871 120.576 119.600 0.175 0.000 2.311 109 M HA 0.597 5.077 4.480 -0.000 0.000 0.325 109 M C 0.445 176.820 176.300 0.125 0.000 1.061 109 M CA 0.345 55.736 55.300 0.152 0.000 0.957 109 M CB 1.600 34.251 32.600 0.086 0.000 1.646 109 M HN 2.559 nan 8.290 nan 0.000 0.434 110 G N 0.877 109.741 108.800 0.107 0.000 2.587 110 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 110 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 110 G C -0.020 174.911 174.900 0.051 0.000 1.236 110 G CA -0.791 44.360 45.100 0.084 0.000 0.820 110 G HN 0.531 nan 8.290 nan 0.000 0.645 111 V N 1.883 121.829 119.914 0.053 0.000 2.250 111 V HA -0.181 3.938 4.120 -0.000 0.000 0.250 111 V C 0.672 176.798 176.094 0.054 0.000 1.060 111 V CA 3.178 65.502 62.300 0.040 0.000 1.030 111 V CB -1.099 30.792 31.823 0.113 0.000 0.643 111 V HN 0.684 nan 8.190 nan 0.000 0.445 112 P HA -0.142 nan 4.420 nan 0.000 0.215 112 P C 2.115 179.459 177.300 0.073 0.000 1.153 112 P CA 2.032 65.181 63.100 0.081 0.000 0.853 112 P CB -0.128 31.617 31.700 0.076 0.000 0.788 113 S N -1.308 114.446 115.700 0.090 0.000 2.382 113 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 113 S C 1.812 176.515 174.600 0.173 0.000 1.027 113 S CA 0.860 59.151 58.200 0.152 0.000 0.991 113 S CB -0.879 62.423 63.200 0.172 0.000 0.823 113 S HN 0.006 nan 8.310 nan 0.000 0.469 114 I N 0.641 121.237 120.570 0.044 0.000 2.584 114 I HA 0.039 4.209 4.170 -0.000 0.000 0.255 114 I C 2.304 178.394 176.117 -0.045 0.000 1.145 114 I CA 0.938 62.197 61.300 -0.067 0.000 1.462 114 I CB -0.422 37.368 38.000 -0.350 0.000 1.102 114 I HN 0.365 nan 8.210 nan 0.000 0.433 115 A N 1.131 123.944 122.820 -0.012 0.000 1.933 115 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 115 A C 2.163 179.797 177.584 0.085 0.000 1.175 115 A CA 1.576 53.624 52.037 0.019 0.000 0.628 115 A CB -0.785 18.262 19.000 0.077 0.000 0.814 115 A HN 0.517 nan 8.150 nan 0.000 0.444 116 I N -1.143 119.448 120.570 0.036 0.000 2.286 116 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 116 I C 2.721 178.740 176.117 -0.164 0.000 1.104 116 I CA 1.214 62.488 61.300 -0.044 0.000 1.397 116 I CB -0.268 37.639 38.000 -0.154 0.000 1.072 116 I HN 0.349 nan 8.210 nan 0.000 0.417 117 M N 0.763 120.200 119.600 -0.272 0.000 2.082 117 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 117 M C 2.343 178.551 176.300 -0.153 0.000 1.069 117 M CA 2.093 57.128 55.300 -0.441 0.000 1.102 117 M CB -0.502 31.846 32.600 -0.420 0.000 1.336 117 M HN 0.235 nan 8.290 nan 0.000 0.404 118 L N -1.358 119.813 121.223 -0.086 0.000 2.056 118 L HA -0.242 4.098 4.340 -0.000 0.000 0.207 118 L C 2.300 179.111 176.870 -0.098 0.000 1.078 118 L CA 1.255 56.046 54.840 -0.083 0.000 0.749 118 L CB -0.840 41.133 42.059 -0.143 0.000 0.901 118 L HN 0.364 nan 8.230 nan 0.000 0.433 119 H N -0.249 118.766 119.070 -0.092 0.000 2.353 119 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 119 H C 2.181 177.465 175.328 -0.073 0.000 1.090 119 H CA 1.716 57.717 56.048 -0.077 0.000 1.327 119 H CB 0.181 29.900 29.762 -0.071 0.000 1.383 119 H HN 0.357 nan 8.280 nan 0.000 0.508 120 E N -0.117 120.078 120.200 -0.008 0.000 2.158 120 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 120 E C 1.902 178.593 176.600 0.150 0.000 0.982 120 E CA 0.455 56.822 56.400 -0.056 0.000 0.823 120 E CB 0.030 29.455 29.700 -0.457 0.000 0.766 120 E HN 0.222 nan 8.360 nan 0.000 0.468 121 L N 1.467 122.806 121.223 0.193 0.000 1.989 121 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 121 L C 2.085 179.013 176.870 0.095 0.000 1.071 121 L CA 1.647 56.625 54.840 0.230 0.000 0.749 121 L CB -0.323 41.826 42.059 0.150 0.000 0.890 121 L HN 0.093 nan 8.230 nan 0.000 0.431 122 I N -0.861 119.729 120.570 0.033 0.000 2.286 122 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 122 I C 2.422 178.555 176.117 0.028 0.000 1.115 122 I CA 1.197 62.496 61.300 -0.001 0.000 1.392 122 I CB -0.393 37.566 38.000 -0.069 0.000 1.065 122 I HN 0.284 nan 8.210 nan 0.000 0.418 123 K N 0.743 121.165 120.400 0.036 0.000 2.025 123 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 123 K C 2.199 178.823 176.600 0.041 0.000 1.049 123 K CA 1.182 57.465 56.287 -0.008 0.000 0.933 123 K CB -0.365 32.151 32.500 0.026 0.000 0.714 123 K HN 0.266 nan 8.250 nan 0.000 0.438 124 L N 1.526 122.863 121.223 0.191 0.000 2.051 124 L HA -0.260 4.080 4.340 -0.000 0.000 0.214 124 L C 2.044 179.032 176.870 0.196 0.000 1.076 124 L CA 1.509 56.535 54.840 0.310 0.000 0.758 124 L CB -0.176 42.019 42.059 0.227 0.000 0.890 124 L HN 0.177 nan 8.230 nan 0.000 0.433 125 L N -1.652 119.626 121.223 0.090 0.000 2.131 125 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 125 L C 2.464 179.391 176.870 0.096 0.000 1.087 125 L CA 1.200 56.086 54.840 0.076 0.000 0.767 125 L CB -0.679 41.407 42.059 0.044 0.000 0.917 125 L HN 0.372 nan 8.230 nan 0.000 0.441 126 Y N 0.333 120.593 120.300 -0.066 0.000 2.200 126 Y HA -0.276 4.274 4.550 -0.000 0.000 0.290 126 Y C 2.537 178.374 175.900 -0.105 0.000 1.137 126 Y CA 1.804 59.843 58.100 -0.101 0.000 1.163 126 Y CB -0.319 38.024 38.460 -0.196 0.000 0.988 126 Y HN 0.173 nan 8.280 nan 0.000 0.518 127 H N -0.479 118.428 119.070 -0.272 0.000 2.457 127 H HA -0.008 4.548 4.556 -0.000 0.000 0.294 127 H C 2.126 177.259 175.328 -0.324 0.000 1.064 127 H CA 0.803 56.584 56.048 -0.445 0.000 1.330 127 H CB -0.040 29.400 29.762 -0.537 0.000 1.395 127 H HN 0.474 nan 8.280 nan 0.000 0.541 128 A N -0.064 122.797 122.820 0.069 0.000 2.206 128 A HA -0.055 4.265 4.320 -0.000 0.000 0.211 128 A C -0.059 177.534 177.584 0.015 0.000 1.158 128 A CA 0.413 52.538 52.037 0.148 0.000 0.761 128 A CB -0.679 18.526 19.000 0.343 0.000 0.801 128 A HN 0.721 nan 8.150 nan 0.000 0.473 129 H N -2.393 116.664 119.070 -0.022 0.000 2.692 129 H HA -0.172 4.384 4.556 -0.000 0.000 0.316 129 H C 0.105 175.436 175.328 0.006 0.000 1.176 129 H CA -0.127 55.891 56.048 -0.051 0.000 1.142 129 H CB -2.454 27.287 29.762 -0.034 0.000 1.475 129 H HN 0.520 nan 8.280 nan 0.000 0.423 130 C N 1.359 120.729 119.300 0.118 0.000 2.656 130 C HA 0.500 4.960 4.460 -0.000 0.000 0.391 130 C C 0.940 175.955 174.990 0.042 0.000 1.300 130 C CA 0.512 59.579 59.018 0.081 0.000 2.302 130 C CB 0.817 28.600 27.740 0.071 0.000 2.655 130 C HN 0.704 nan 8.230 nan 0.000 0.656 131 S N -0.037 115.663 115.700 0.002 0.000 2.550 131 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 131 S C -0.144 174.407 174.600 -0.081 0.000 1.145 131 S CA 0.146 58.321 58.200 -0.042 0.000 0.852 131 S CB 1.179 64.343 63.200 -0.059 0.000 1.119 131 S HN 2.307 nan 8.310 nan 0.000 0.465 132 G N 0.450 109.189 108.800 -0.102 0.000 2.323 132 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.292 132 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.292 132 G C -0.082 174.737 174.900 -0.134 0.000 1.040 132 G CA 0.157 45.188 45.100 -0.114 0.000 0.942 132 G HN 1.232 nan 8.290 nan 0.000 0.506 133 V N 0.074 119.930 119.914 -0.096 0.000 2.686 133 V HA 0.689 4.809 4.120 -0.000 0.000 0.295 133 V C 0.827 176.897 176.094 -0.040 0.000 1.057 133 V CA 0.107 62.347 62.300 -0.100 0.000 1.012 133 V CB 1.804 33.599 31.823 -0.046 0.000 1.006 133 V HN 0.381 nan 8.190 nan 0.000 0.477 134 T N 5.246 119.803 114.554 0.005 0.000 2.863 134 T HA 0.707 5.057 4.350 -0.000 0.000 0.285 134 T C -0.887 173.919 174.700 0.176 0.000 1.009 134 T CA -0.352 61.834 62.100 0.143 0.000 0.989 134 T CB 1.414 70.504 68.868 0.371 0.000 1.004 134 T HN 0.266 nan 8.240 nan 0.000 0.455 135 L N 3.352 124.662 121.223 0.144 0.000 2.362 135 L HA 0.671 5.011 4.340 -0.000 0.000 0.275 135 L C -0.842 176.191 176.870 0.271 0.000 0.998 135 L CA -0.394 54.564 54.840 0.197 0.000 0.820 135 L CB 1.618 43.752 42.059 0.124 0.000 1.270 135 L HN 0.596 nan 8.230 nan 0.000 0.415 136 I N 2.975 123.692 120.570 0.245 0.000 2.534 136 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 136 I C -0.444 175.620 176.117 -0.088 0.000 1.094 136 I CA -0.706 60.646 61.300 0.088 0.000 1.055 136 I CB 2.065 40.040 38.000 -0.042 0.000 1.225 136 I HN 0.571 nan 8.210 nan 0.000 0.435 137 R N 7.695 127.975 120.500 -0.366 0.000 2.340 137 R HA 0.567 4.907 4.340 -0.000 0.000 0.300 137 R C -0.800 175.319 176.300 -0.301 0.000 1.069 137 R CA -0.284 55.531 56.100 -0.476 0.000 0.984 137 R CB 0.801 30.545 30.300 -0.927 0.000 1.003 137 R HN 0.715 nan 8.270 nan 0.000 0.459 138 I N 1.913 122.323 120.570 -0.266 0.000 2.355 138 I HA 0.730 4.900 4.170 -0.000 0.000 0.288 138 I C -0.173 175.825 176.117 -0.199 0.000 0.999 138 I CA -0.606 60.545 61.300 -0.248 0.000 1.163 138 I CB 1.936 39.743 38.000 -0.321 0.000 1.316 138 I HN 0.735 nan 8.210 nan 0.000 0.454 139 G N 3.902 112.608 108.800 -0.157 0.000 3.021 139 G HA2 0.768 4.728 3.960 -0.000 0.000 0.290 139 G HA3 0.768 4.728 3.960 -0.000 0.000 0.290 139 G C -0.891 173.956 174.900 -0.090 0.000 1.291 139 G CA -0.287 44.748 45.100 -0.108 0.000 0.834 139 G HN 0.751 nan 8.290 nan 0.000 0.564 140 T N -2.515 112.010 114.554 -0.047 0.000 2.916 140 T HA 0.821 5.171 4.350 -0.000 0.000 0.292 140 T C -0.154 174.542 174.700 -0.006 0.000 1.064 140 T CA 0.216 62.298 62.100 -0.030 0.000 1.011 140 T CB 1.681 70.549 68.868 -0.001 0.000 1.152 140 T HN 1.937 nan 8.240 nan 0.000 0.510 141 S N -0.543 115.152 115.700 -0.008 0.000 2.636 141 S HA 0.754 5.224 4.470 -0.000 0.000 0.266 141 S C -0.390 174.197 174.600 -0.022 0.000 1.147 141 S CA -0.728 57.465 58.200 -0.012 0.000 0.815 141 S CB 0.927 64.103 63.200 -0.040 0.000 1.119 141 S HN 1.459 nan 8.310 nan 0.000 0.470 142 G N -0.329 108.440 108.800 -0.051 0.000 2.343 142 G HA2 0.620 4.580 3.960 -0.000 0.000 0.319 142 G HA3 0.620 4.580 3.960 -0.000 0.000 0.319 142 G C 0.212 175.075 174.900 -0.062 0.000 1.126 142 G CA -0.340 44.720 45.100 -0.066 0.000 0.889 142 G HN 1.027 nan 8.290 nan 0.000 0.457 143 G N 0.239 109.007 108.800 -0.054 0.000 2.476 143 G HA2 0.539 4.499 3.960 -0.000 0.000 0.286 143 G HA3 0.539 4.499 3.960 -0.000 0.000 0.286 143 G C -0.346 174.533 174.900 -0.035 0.000 1.177 143 G CA -0.677 44.395 45.100 -0.047 0.000 0.870 143 G HN 0.657 nan 8.290 nan 0.000 0.528 144 I N 1.087 121.654 120.570 -0.006 0.000 2.411 144 I HA 0.397 4.567 4.170 -0.000 0.000 0.284 144 I C 0.915 177.055 176.117 0.037 0.000 1.012 144 I CA -0.243 61.063 61.300 0.009 0.000 1.119 144 I CB 1.595 39.621 38.000 0.044 0.000 1.261 144 I HN 0.879 nan 8.210 nan 0.000 0.448 145 G N 5.724 114.477 108.800 -0.078 0.000 2.198 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 145 G C -0.356 174.517 174.900 -0.044 0.000 1.042 145 G CA -0.115 44.892 45.100 -0.154 0.000 0.791 145 G HN 0.496 nan 8.290 nan 0.000 0.502 146 L N -0.117 121.092 121.223 -0.023 0.000 2.370 146 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 146 L C 0.840 177.689 176.870 -0.035 0.000 1.002 146 L CA -1.221 53.609 54.840 -0.016 0.000 0.818 146 L CB 1.742 43.791 42.059 -0.016 0.000 1.325 146 L HN 0.503 nan 8.230 nan 0.000 0.418 147 E N 2.551 122.732 120.200 -0.031 0.000 2.413 147 E HA 0.175 4.525 4.350 -0.000 0.000 0.263 147 E C -2.447 174.111 176.600 -0.069 0.000 1.015 147 E CA -1.601 54.780 56.400 -0.032 0.000 0.916 147 E CB 0.299 29.989 29.700 -0.016 0.000 0.947 147 E HN 0.171 nan 8.360 nan 0.000 0.440 148 P HA 0.003 nan 4.420 nan 0.000 0.266 148 P C 0.711 177.776 177.300 -0.390 0.000 1.193 148 P CA 1.217 64.239 63.100 -0.131 0.000 0.770 148 P CB 0.583 32.316 31.700 0.055 0.000 0.836 149 G N 1.072 109.372 108.800 -0.832 0.000 2.217 149 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 149 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 149 G C 0.262 174.849 174.900 -0.521 0.000 0.990 149 G CA 0.059 44.407 45.100 -1.252 0.000 0.627 149 G HN 0.601 nan 8.290 nan 0.000 0.522 150 S N 0.029 115.556 115.700 -0.288 0.000 2.560 150 S HA 0.468 4.938 4.470 -0.000 0.000 0.284 150 S C 0.525 175.036 174.600 -0.148 0.000 1.327 150 S CA -0.011 58.111 58.200 -0.130 0.000 1.055 150 S CB 2.168 65.325 63.200 -0.072 0.000 0.868 150 S HN 0.739 nan 8.310 nan 0.000 0.506 151 V N 3.523 123.400 119.914 -0.062 0.000 2.472 151 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 151 V C -0.030 176.048 176.094 -0.027 0.000 1.037 151 V CA -0.624 61.631 62.300 -0.076 0.000 0.908 151 V CB 1.686 33.496 31.823 -0.021 0.000 0.985 151 V HN 0.666 nan 8.190 nan 0.000 0.454 152 V N 5.453 125.336 119.914 -0.052 0.000 2.459 152 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 152 V C -0.344 175.724 176.094 -0.043 0.000 1.029 152 V CA -0.595 61.680 62.300 -0.042 0.000 0.874 152 V CB 1.824 33.614 31.823 -0.054 0.000 0.985 152 V HN 0.570 nan 8.190 nan 0.000 0.438 153 I N 3.537 124.087 120.570 -0.032 0.000 2.312 153 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 153 I C 0.676 176.769 176.117 -0.039 0.000 1.008 153 I CA -0.113 61.165 61.300 -0.038 0.000 1.226 153 I CB 1.056 39.039 38.000 -0.028 0.000 1.371 153 I HN 0.518 nan 8.210 nan 0.000 0.468 154 T N 6.914 121.443 114.554 -0.042 0.000 2.851 154 T HA 0.185 4.535 4.350 -0.000 0.000 0.298 154 T C 1.280 175.965 174.700 -0.025 0.000 0.977 154 T CA -0.166 61.913 62.100 -0.036 0.000 1.126 154 T CB 1.496 70.347 68.868 -0.030 0.000 0.916 154 T HN 0.563 nan 8.240 nan 0.000 0.529 155 R N 2.073 122.556 120.500 -0.028 0.000 2.075 155 R HA 0.161 4.501 4.340 -0.000 0.000 0.220 155 R C 0.598 176.890 176.300 -0.014 0.000 1.118 155 R CA 0.723 56.810 56.100 -0.022 0.000 0.986 155 R CB 0.346 30.628 30.300 -0.030 0.000 0.884 155 R HN 0.600 nan 8.270 nan 0.000 0.439 156 Q N -0.276 119.514 119.800 -0.016 0.000 2.323 156 Q HA 0.498 4.838 4.340 -0.000 0.000 0.271 156 Q C -1.826 174.175 176.000 0.002 0.000 1.048 156 Q CA -0.694 55.107 55.803 -0.004 0.000 0.792 156 Q CB 2.341 31.074 28.738 -0.008 0.000 1.280 156 Q HN 0.369 nan 8.270 nan 0.000 0.441 157 A N 2.505 125.335 122.820 0.016 0.000 2.327 157 A HA 0.705 5.025 4.320 -0.000 0.000 0.283 157 A C -0.949 176.661 177.584 0.043 0.000 1.127 157 A CA -0.342 51.709 52.037 0.024 0.000 0.810 157 A CB 1.120 20.136 19.000 0.027 0.000 1.066 157 A HN 0.514 nan 8.150 nan 0.000 0.492 158 V N 1.944 121.892 119.914 0.057 0.000 3.078 158 V HA 0.464 4.584 4.120 -0.000 0.000 0.311 158 V C -0.937 175.230 176.094 0.122 0.000 1.138 158 V CA -0.474 61.880 62.300 0.090 0.000 1.007 158 V CB 2.355 34.230 31.823 0.087 0.000 1.045 158 V HN 1.169 nan 8.190 nan 0.000 0.432 159 D N 3.603 124.084 120.400 0.135 0.000 2.506 159 D HA 0.420 5.060 4.640 -0.000 0.000 0.272 159 D C -2.280 174.108 176.300 0.147 0.000 1.214 159 D CA -2.013 52.063 54.000 0.126 0.000 1.067 159 D CB 0.690 41.545 40.800 0.092 0.000 1.117 159 D HN 0.230 nan 8.370 nan 0.000 0.578 160 P HA 0.119 nan 4.420 nan 0.000 0.239 160 P C 0.187 177.442 177.300 -0.076 0.000 1.184 160 P CA 0.580 63.762 63.100 0.136 0.000 0.760 160 P CB 0.080 31.842 31.700 0.102 0.000 0.884 161 C N -2.520 116.652 119.300 -0.212 0.000 2.884 161 C HA 0.371 4.831 4.460 -0.000 0.000 0.287 161 C C 0.742 175.431 174.990 -0.503 0.000 1.310 161 C CA -0.211 58.491 59.018 -0.527 0.000 1.725 161 C CB -1.931 25.659 27.740 -0.251 0.000 2.060 161 C HN 0.312 nan 8.230 nan 0.000 0.618 162 F N -0.291 119.678 119.950 0.032 0.000 2.628 162 F HA -0.184 4.343 4.527 -0.000 0.000 0.319 162 F C 0.514 176.316 175.800 0.003 0.000 0.645 162 F CA 0.155 58.156 58.000 0.001 0.000 1.499 162 F CB -1.832 37.156 39.000 -0.021 0.000 1.900 162 F HN 0.266 nan 8.300 nan 0.000 0.308 163 K N 2.956 123.433 120.400 0.128 0.000 2.156 163 K HA 0.286 4.606 4.320 -0.000 0.000 0.271 163 K C -2.152 174.497 176.600 0.082 0.000 0.995 163 K CA -1.718 54.619 56.287 0.084 0.000 0.890 163 K CB 0.880 33.405 32.500 0.042 0.000 1.073 163 K HN -0.225 nan 8.250 nan 0.000 0.454 164 P HA 0.035 nan 4.420 nan 0.000 0.226 164 P C -1.273 176.067 177.300 0.068 0.000 1.783 164 P CA 0.180 63.317 63.100 0.062 0.000 0.980 164 P CB 0.023 31.747 31.700 0.041 0.000 1.967 165 E N 0.727 120.978 120.200 0.085 0.000 2.343 165 E HA 0.498 4.848 4.350 -0.000 0.000 0.270 165 E C -1.393 175.310 176.600 0.173 0.000 0.895 165 E CA -0.912 55.546 56.400 0.097 0.000 0.767 165 E CB 2.148 31.877 29.700 0.048 0.000 1.248 165 E HN 0.126 nan 8.360 nan 0.000 0.440 166 F N 1.764 121.716 119.950 0.004 0.000 2.403 166 F HA 0.262 4.789 4.527 -0.000 0.000 0.355 166 F C -0.194 175.607 175.800 0.002 0.000 1.119 166 F CA -0.597 57.406 58.000 0.005 0.000 1.007 166 F CB 0.974 39.974 39.000 0.001 0.000 1.194 166 F HN 0.391 nan 8.300 nan 0.000 0.443 167 E N 5.742 125.575 120.200 -0.613 0.000 2.259 167 E HA 0.144 4.494 4.350 -0.000 0.000 0.281 167 E C -1.042 175.052 176.600 -0.843 0.000 1.037 167 E CA -0.258 55.821 56.400 -0.536 0.000 0.854 167 E CB 1.077 30.606 29.700 -0.286 0.000 1.051 167 E HN 0.757 nan 8.360 nan 0.000 0.409 168 Q N 4.114 123.591 119.800 -0.539 0.000 2.377 168 Q HA 0.390 4.730 4.340 -0.000 0.000 0.271 168 Q C -1.035 174.865 176.000 -0.167 0.000 1.077 168 Q CA -0.899 54.695 55.803 -0.349 0.000 0.820 168 Q CB 1.287 29.907 28.738 -0.198 0.000 1.347 168 Q HN 0.527 nan 8.270 nan 0.000 0.444 169 I N 3.343 123.851 120.570 -0.103 0.000 2.321 169 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 169 I C -0.678 175.418 176.117 -0.035 0.000 0.998 169 I CA -0.645 60.618 61.300 -0.062 0.000 1.227 169 I CB 1.126 39.097 38.000 -0.048 0.000 1.368 169 I HN 0.355 nan 8.210 nan 0.000 0.466 170 V N 7.284 127.180 119.914 -0.030 0.000 2.443 170 V HA 0.294 4.414 4.120 -0.000 0.000 0.293 170 V C 0.580 176.663 176.094 -0.017 0.000 1.021 170 V CA -0.706 61.584 62.300 -0.017 0.000 0.848 170 V CB 1.783 33.601 31.823 -0.008 0.000 0.998 170 V HN 0.705 nan 8.190 nan 0.000 0.424 171 L N 5.164 126.377 121.223 -0.017 0.000 3.829 171 L HA -0.284 4.056 4.340 -0.000 0.000 0.440 171 L C 1.407 178.267 176.870 -0.017 0.000 1.192 171 L CA 0.873 55.703 54.840 -0.016 0.000 0.848 171 L CB -1.751 40.300 42.059 -0.013 0.000 1.744 171 L HN 1.170 nan 8.230 nan 0.000 0.920 172 G N -2.098 106.690 108.800 -0.020 0.000 2.176 172 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 172 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 172 G C 0.199 175.084 174.900 -0.024 0.000 0.979 172 G CA 0.436 45.523 45.100 -0.021 0.000 0.641 172 G HN 0.267 nan 8.290 nan 0.000 0.530 173 K N 0.123 120.508 120.400 -0.025 0.000 2.221 173 K HA 0.540 4.860 4.320 -0.000 0.000 0.258 173 K C 0.270 176.847 176.600 -0.039 0.000 0.944 173 K CA -1.196 55.074 56.287 -0.028 0.000 0.823 173 K CB 1.755 34.242 32.500 -0.022 0.000 1.113 173 K HN 0.343 nan 8.250 nan 0.000 0.431 174 R N 1.612 122.085 120.500 -0.045 0.000 2.449 174 R HA 0.049 4.389 4.340 -0.000 0.000 0.296 174 R C -0.513 175.751 176.300 -0.061 0.000 1.047 174 R CA 0.600 56.662 56.100 -0.063 0.000 1.018 174 R CB 0.466 30.731 30.300 -0.058 0.000 0.962 174 R HN 0.528 nan 8.270 nan 0.000 0.428 175 E N 2.757 122.909 120.200 -0.080 0.000 2.266 175 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 175 E C -1.396 175.151 176.600 -0.089 0.000 0.879 175 E CA -1.007 55.355 56.400 -0.064 0.000 0.762 175 E CB 2.527 32.201 29.700 -0.043 0.000 1.199 175 E HN 0.273 nan 8.360 nan 0.000 0.422 176 V N 3.121 123.003 119.914 -0.053 0.000 2.604 176 V HA 0.519 4.639 4.120 -0.000 0.000 0.305 176 V C -0.356 175.743 176.094 0.009 0.000 1.043 176 V CA -0.687 61.586 62.300 -0.046 0.000 0.888 176 V CB 1.851 33.653 31.823 -0.036 0.000 0.995 176 V HN 0.586 nan 8.190 nan 0.000 0.429 177 R N 2.323 122.859 120.500 0.059 0.000 2.807 177 R HA 0.458 4.798 4.340 -0.000 0.000 0.276 177 R C -0.730 175.625 176.300 0.090 0.000 0.979 177 R CA -0.948 55.203 56.100 0.084 0.000 0.928 177 R CB 2.125 32.501 30.300 0.126 0.000 1.191 177 R HN 0.790 nan 8.270 nan 0.000 0.471 178 N N -0.364 118.368 118.700 0.053 0.000 2.530 178 N HA 0.058 4.798 4.740 -0.000 0.000 0.277 178 N C -0.142 175.392 175.510 0.040 0.000 1.168 178 N CA -0.129 52.947 53.050 0.044 0.000 0.979 178 N CB 0.985 39.485 38.487 0.022 0.000 1.141 178 N HN 0.622 nan 8.380 nan 0.000 0.459 179 T N -1.471 113.108 114.554 0.041 0.000 3.355 179 T HA 0.277 4.627 4.350 -0.000 0.000 0.276 179 T C -0.683 174.024 174.700 0.012 0.000 1.003 179 T CA -0.802 61.313 62.100 0.024 0.000 0.943 179 T CB -0.400 68.497 68.868 0.048 0.000 1.158 179 T HN 0.330 nan 8.240 nan 0.000 0.513 180 D N 1.563 121.966 120.400 0.004 0.000 2.313 180 D HA 0.454 5.094 4.640 -0.000 0.000 0.247 180 D C 0.159 176.454 176.300 -0.008 0.000 1.094 180 D CA -0.348 53.652 54.000 0.000 0.000 0.925 180 D CB 1.479 42.278 40.800 -0.002 0.000 1.188 180 D HN 0.333 nan 8.370 nan 0.000 0.430 181 L N 0.700 121.921 121.223 -0.004 0.000 2.344 181 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 181 L C 0.684 177.551 176.870 -0.005 0.000 1.035 181 L CA -0.967 53.870 54.840 -0.004 0.000 0.807 181 L CB 1.147 43.213 42.059 0.012 0.000 1.237 181 L HN 0.248 nan 8.230 nan 0.000 0.442 182 D N 1.782 122.179 120.400 -0.005 0.000 2.479 182 D HA -0.109 4.531 4.640 -0.000 0.000 0.257 182 D C 0.968 177.272 176.300 0.008 0.000 1.230 182 D CA 0.365 54.367 54.000 0.003 0.000 0.912 182 D CB 0.986 41.793 40.800 0.011 0.000 1.130 182 D HN 0.455 nan 8.370 nan 0.000 0.515 183 E N 3.103 123.308 120.200 0.008 0.000 2.130 183 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 183 E C 1.566 178.178 176.600 0.019 0.000 0.998 183 E CA 1.276 57.681 56.400 0.009 0.000 0.806 183 E CB 0.174 29.878 29.700 0.007 0.000 0.738 183 E HN 0.689 nan 8.360 nan 0.000 0.459 184 Q N -0.352 119.466 119.800 0.030 0.000 2.245 184 Q HA 0.049 4.389 4.340 -0.000 0.000 0.201 184 Q C 2.337 178.374 176.000 0.062 0.000 0.955 184 Q CA 0.248 56.078 55.803 0.045 0.000 0.870 184 Q CB 0.144 28.914 28.738 0.053 0.000 0.945 184 Q HN 0.237 nan 8.270 nan 0.000 0.461 185 L N 0.536 121.793 121.223 0.056 0.000 2.156 185 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 185 L C 2.377 179.255 176.870 0.013 0.000 1.095 185 L CA 0.826 55.700 54.840 0.057 0.000 0.770 185 L CB -0.226 41.849 42.059 0.027 0.000 0.914 185 L HN 0.222 nan 8.230 nan 0.000 0.439 186 V N -0.949 118.967 119.914 0.003 0.000 2.343 186 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 186 V C 2.377 178.478 176.094 0.012 0.000 1.051 186 V CA 1.530 63.826 62.300 -0.007 0.000 1.036 186 V CB -0.366 31.450 31.823 -0.011 0.000 0.654 186 V HN 0.490 nan 8.190 nan 0.000 0.451 187 Q N 0.403 120.218 119.800 0.025 0.000 2.084 187 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 187 Q C 2.268 178.300 176.000 0.054 0.000 0.978 187 Q CA 2.439 58.261 55.803 0.032 0.000 0.844 187 Q CB -0.479 28.277 28.738 0.030 0.000 0.898 187 Q HN 0.930 nan 8.270 nan 0.000 0.426 188 E N -0.062 120.189 120.200 0.085 0.000 2.106 188 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 188 E C 1.769 178.464 176.600 0.158 0.000 0.984 188 E CA 0.445 56.930 56.400 0.142 0.000 0.806 188 E CB 0.146 29.981 29.700 0.225 0.000 0.750 188 E HN 0.102 nan 8.360 nan 0.000 0.458 189 L N 0.993 122.272 121.223 0.093 0.000 2.046 189 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 189 L C 2.528 179.429 176.870 0.053 0.000 1.077 189 L CA 1.893 56.763 54.840 0.050 0.000 0.747 189 L CB -1.566 40.456 42.059 -0.061 0.000 0.896 189 L HN 0.231 nan 8.230 nan 0.000 0.432 190 A N -0.664 122.176 122.820 0.034 0.000 1.883 190 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 190 A C 2.534 180.132 177.584 0.024 0.000 1.186 190 A CA 1.957 54.007 52.037 0.022 0.000 0.624 190 A CB -0.558 18.450 19.000 0.012 0.000 0.822 190 A HN 0.328 nan 8.150 nan 0.000 0.444 191 R N -1.048 119.476 120.500 0.040 0.000 2.105 191 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 191 R C 2.159 178.483 176.300 0.039 0.000 1.135 191 R CA 1.812 57.934 56.100 0.036 0.000 0.967 191 R CB -0.636 29.694 30.300 0.050 0.000 0.861 191 R HN 0.649 nan 8.270 nan 0.000 0.442 192 C N -1.349 117.995 119.300 0.073 0.000 2.440 192 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 192 C C 2.866 177.871 174.990 0.025 0.000 1.295 192 C CA 0.968 60.032 59.018 0.076 0.000 1.738 192 C CB -0.677 27.156 27.740 0.154 0.000 1.987 192 C HN 0.562 nan 8.230 nan 0.000 0.492 193 S N 0.740 116.444 115.700 0.007 0.000 2.368 193 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 193 S C 2.096 176.609 174.600 -0.145 0.000 1.029 193 S CA 1.493 59.645 58.200 -0.081 0.000 0.988 193 S CB -0.353 62.826 63.200 -0.035 0.000 0.838 193 S HN 0.595 nan 8.310 nan 0.000 0.462 194 A N 1.330 124.103 122.820 -0.078 0.000 1.917 194 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 194 A C 1.937 179.478 177.584 -0.072 0.000 1.182 194 A CA 1.872 53.864 52.037 -0.075 0.000 0.633 194 A CB -0.773 18.204 19.000 -0.039 0.000 0.819 194 A HN 0.749 nan 8.150 nan 0.000 0.448 195 E N -0.412 119.761 120.200 -0.046 0.000 2.204 195 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 195 E C 1.858 178.429 176.600 -0.049 0.000 0.989 195 E CA 0.946 57.326 56.400 -0.033 0.000 0.824 195 E CB -0.235 29.461 29.700 -0.007 0.000 0.756 195 E HN 0.656 nan 8.360 nan 0.000 0.477 196 L N -0.233 120.939 121.223 -0.085 0.000 2.162 196 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 196 L C 1.528 178.312 176.870 -0.144 0.000 1.086 196 L CA 0.553 55.332 54.840 -0.102 0.000 0.778 196 L CB -0.404 41.562 42.059 -0.156 0.000 0.928 196 L HN 0.252 nan 8.230 nan 0.000 0.446 197 G N 0.704 109.380 108.800 -0.207 0.000 2.356 197 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.296 197 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.296 197 G C 0.569 175.349 174.900 -0.201 0.000 1.022 197 G CA 0.796 45.782 45.100 -0.191 0.000 0.961 197 G HN 0.508 nan 8.290 nan 0.000 0.510 198 E N -1.615 118.363 120.200 -0.370 0.000 2.413 198 E HA 0.382 4.732 4.350 -0.000 0.000 0.203 198 E C 0.527 177.090 176.600 -0.062 0.000 0.957 198 E CA 0.642 56.926 56.400 -0.192 0.000 0.950 198 E CB 0.403 30.062 29.700 -0.067 0.000 0.957 198 E HN 0.818 nan 8.360 nan 0.000 0.497 199 F N -1.426 118.521 119.950 -0.005 0.000 2.719 199 F HA 0.499 5.026 4.527 -0.000 0.000 0.309 199 F C -3.087 172.695 175.800 -0.030 0.000 1.138 199 F CA -2.896 55.092 58.000 -0.020 0.000 0.943 199 F CB 0.153 39.133 39.000 -0.034 0.000 1.304 199 F HN -0.314 nan 8.300 nan 0.000 0.445 200 P HA 0.458 nan 4.420 nan 0.000 0.275 200 P C -1.008 176.388 177.300 0.159 0.000 1.228 200 P CA -0.169 62.987 63.100 0.093 0.000 0.786 200 P CB 1.324 33.057 31.700 0.055 0.000 0.927 201 T N 0.868 115.470 114.554 0.080 0.000 3.071 201 T HA 0.469 4.819 4.350 -0.000 0.000 0.311 201 T C -0.410 174.307 174.700 0.029 0.000 1.042 201 T CA -0.561 61.592 62.100 0.087 0.000 1.028 201 T CB 1.061 69.992 68.868 0.105 0.000 1.068 201 T HN 0.336 nan 8.240 nan 0.000 0.451 202 V N 0.947 120.869 119.914 0.013 0.000 3.103 202 V HA 0.983 5.103 4.120 -0.000 0.000 0.318 202 V C -0.133 175.951 176.094 -0.016 0.000 1.114 202 V CA -1.003 61.294 62.300 -0.005 0.000 1.020 202 V CB 1.799 33.616 31.823 -0.011 0.000 1.085 202 V HN 0.775 nan 8.190 nan 0.000 0.446 203 V N 0.986 120.885 119.914 -0.026 0.000 2.483 203 V HA 1.055 5.175 4.120 -0.000 0.000 0.295 203 V C 0.106 176.168 176.094 -0.053 0.000 1.035 203 V CA 0.777 63.057 62.300 -0.034 0.000 0.896 203 V CB 0.816 32.623 31.823 -0.027 0.000 0.986 203 V HN 1.888 nan 8.190 nan 0.000 0.447 204 G N 3.670 112.434 108.800 -0.061 0.000 2.623 204 G HA2 0.421 4.380 3.960 -0.000 0.000 0.290 204 G HA3 0.421 4.380 3.960 -0.000 0.000 0.290 204 G C -1.627 173.224 174.900 -0.081 0.000 1.437 204 G CA -1.054 43.993 45.100 -0.088 0.000 0.798 204 G HN 0.771 nan 8.290 nan 0.000 0.488 205 N N -0.302 118.337 118.700 -0.102 0.000 2.493 205 N HA 0.681 5.421 4.740 -0.000 0.000 0.275 205 N C -0.477 174.985 175.510 -0.080 0.000 1.186 205 N CA 0.073 53.074 53.050 -0.082 0.000 0.978 205 N CB 1.558 39.991 38.487 -0.090 0.000 1.184 205 N HN 0.365 nan 8.380 nan 0.000 0.487 206 T N 1.019 115.543 114.554 -0.050 0.000 2.841 206 T HA 0.355 4.705 4.350 -0.000 0.000 0.285 206 T C -0.204 174.489 174.700 -0.011 0.000 0.991 206 T CA -0.517 61.560 62.100 -0.039 0.000 0.966 206 T CB 0.925 69.773 68.868 -0.033 0.000 0.962 206 T HN 0.326 nan 8.240 nan 0.000 0.438 207 M N 3.338 122.935 119.600 -0.006 0.000 2.209 207 M HA 0.577 5.057 4.480 -0.000 0.000 0.355 207 M C -0.733 175.595 176.300 0.047 0.000 1.171 207 M CA -0.501 54.827 55.300 0.046 0.000 1.069 207 M CB 0.509 33.149 32.600 0.067 0.000 1.622 207 M HN 0.722 nan 8.290 nan 0.000 0.459 208 C N 5.162 124.504 119.300 0.070 0.000 2.322 208 C HA 0.885 5.345 4.460 -0.000 0.000 0.324 208 C C 0.160 175.205 174.990 0.091 0.000 1.284 208 C CA -0.024 59.033 59.018 0.065 0.000 1.606 208 C CB 0.590 28.365 27.740 0.058 0.000 2.251 208 C HN 0.989 nan 8.230 nan 0.000 0.502 209 T N 3.197 117.802 114.554 0.084 0.000 2.907 209 T HA 0.527 4.877 4.350 -0.000 0.000 0.290 209 T C 0.214 174.975 174.700 0.102 0.000 1.066 209 T CA -0.768 61.389 62.100 0.095 0.000 1.012 209 T CB 1.228 70.148 68.868 0.086 0.000 1.184 209 T HN 0.540 nan 8.240 nan 0.000 0.522 210 L N 0.090 121.375 121.223 0.103 0.000 2.667 210 L HA 0.469 4.809 4.340 -0.000 0.000 0.232 210 L C 0.065 177.009 176.870 0.123 0.000 1.138 210 L CA 0.051 54.957 54.840 0.109 0.000 0.921 210 L CB -0.055 42.062 42.059 0.096 0.000 1.180 210 L HN 0.773 nan 8.230 nan 0.000 0.487 211 D N -1.891 118.591 120.400 0.136 0.000 2.927 211 D HA 0.101 4.741 4.640 -0.000 0.000 0.219 211 D C 0.077 176.491 176.300 0.190 0.000 1.248 211 D CA -0.590 53.519 54.000 0.181 0.000 0.861 211 D CB 1.293 42.193 40.800 0.165 0.000 1.677 211 D HN -0.046 nan 8.370 nan 0.000 0.511 212 F N 2.741 122.717 119.950 0.042 0.000 2.367 212 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 212 F C 0.185 175.848 175.800 -0.228 0.000 1.094 212 F CA 1.170 59.097 58.000 -0.122 0.000 1.409 212 F CB 0.173 39.038 39.000 -0.225 0.000 1.064 212 F HN 0.456 nan 8.300 nan 0.000 0.528 213 Y N 0.237 120.686 120.300 0.250 0.000 2.435 213 Y HA 0.094 4.644 4.550 -0.000 0.000 0.251 213 Y C 2.337 178.318 175.900 0.134 0.000 1.077 213 Y CA 0.947 59.153 58.100 0.177 0.000 1.243 213 Y CB -0.917 37.671 38.460 0.212 0.000 1.107 213 Y HN -0.207 nan 8.280 nan 0.000 0.496 214 E N 0.014 120.411 120.200 0.328 0.000 2.268 214 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 214 E C 2.178 178.878 176.600 0.167 0.000 0.995 214 E CA 0.836 57.404 56.400 0.280 0.000 0.836 214 E CB -0.352 29.492 29.700 0.240 0.000 0.763 214 E HN 0.595 nan 8.360 nan 0.000 0.491 215 G N 0.758 109.639 108.800 0.136 0.000 2.471 215 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 215 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 215 G C 1.211 176.148 174.900 0.061 0.000 1.125 215 G CA 0.249 45.397 45.100 0.081 0.000 0.775 215 G HN 0.184 nan 8.290 nan 0.000 0.548 216 Q N -0.775 119.042 119.800 0.028 0.000 2.157 216 Q HA 0.340 4.680 4.340 -0.000 0.000 0.229 216 Q C 1.285 177.318 176.000 0.055 0.000 0.827 216 Q CA 0.112 55.916 55.803 0.002 0.000 1.055 216 Q CB 1.041 29.661 28.738 -0.196 0.000 1.157 216 Q HN 0.379 nan 8.270 nan 0.000 0.482 217 G N 1.828 110.686 108.800 0.097 0.000 2.162 217 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 217 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 217 G C 0.173 175.234 174.900 0.268 0.000 0.976 217 G CA 0.008 45.180 45.100 0.119 0.000 0.655 217 G HN 0.265 nan 8.290 nan 0.000 0.533 218 R N -0.687 119.935 120.500 0.203 0.000 2.734 218 R HA 0.432 4.772 4.340 -0.000 0.000 0.266 218 R C 1.361 177.802 176.300 0.235 0.000 1.044 218 R CA 0.031 56.242 56.100 0.186 0.000 1.128 218 R CB 0.305 30.680 30.300 0.125 0.000 1.010 218 R HN 0.244 nan 8.270 nan 0.000 0.461 219 L N 1.111 122.425 121.223 0.151 0.000 2.667 219 L HA 0.085 4.425 4.340 -0.000 0.000 0.232 219 L C 0.709 177.606 176.870 0.046 0.000 1.138 219 L CA 0.199 55.064 54.840 0.042 0.000 0.921 219 L CB 0.154 42.241 42.059 0.047 0.000 1.180 219 L HN 0.642 nan 8.230 nan 0.000 0.487 220 D N -0.100 120.388 120.400 0.148 0.000 2.433 220 D HA 0.113 4.753 4.640 -0.000 0.000 0.211 220 D C 0.958 177.331 176.300 0.122 0.000 1.114 220 D CA 0.119 54.232 54.000 0.188 0.000 0.837 220 D CB 0.736 41.750 40.800 0.356 0.000 0.984 220 D HN 0.146 nan 8.370 nan 0.000 0.505 221 G N -0.624 108.211 108.800 0.057 0.000 2.532 221 G HA2 0.467 4.427 3.960 -0.000 0.000 0.291 221 G HA3 0.467 4.427 3.960 -0.000 0.000 0.291 221 G C 0.871 175.645 174.900 -0.211 0.000 1.349 221 G CA 0.110 45.044 45.100 -0.276 0.000 1.038 221 G HN 0.070 nan 8.290 nan 0.000 0.518 222 A N -1.352 121.331 122.820 -0.228 0.000 2.067 222 A HA 0.416 4.736 4.320 -0.000 0.000 0.217 222 A C 0.824 178.357 177.584 -0.086 0.000 1.156 222 A CA 0.638 52.594 52.037 -0.135 0.000 0.683 222 A CB -0.299 18.628 19.000 -0.122 0.000 0.808 222 A HN 0.338 nan 8.150 nan 0.000 0.455 223 L N -1.749 119.430 121.223 -0.073 0.000 2.381 223 L HA 0.594 4.934 4.340 -0.000 0.000 0.268 223 L C -1.005 175.815 176.870 -0.083 0.000 0.997 223 L CA -0.698 54.109 54.840 -0.056 0.000 0.818 223 L CB 2.420 44.468 42.059 -0.020 0.000 1.310 223 L HN 0.136 nan 8.230 nan 0.000 0.416 224 C N 1.250 120.468 119.300 -0.138 0.000 3.073 224 C HA 0.306 4.766 4.460 -0.000 0.000 0.412 224 C C 0.476 175.288 174.990 -0.297 0.000 1.040 224 C CA -0.496 58.336 59.018 -0.310 0.000 1.254 224 C CB 0.789 28.277 27.740 -0.420 0.000 1.642 224 C HN 0.897 nan 8.230 nan 0.000 0.530 225 S N 3.513 119.079 115.700 -0.224 0.000 2.573 225 S HA 0.453 4.923 4.470 -0.000 0.000 0.244 225 S C -0.298 174.304 174.600 0.004 0.000 0.984 225 S CA -0.230 57.927 58.200 -0.072 0.000 1.001 225 S CB -0.472 62.744 63.200 0.026 0.000 0.788 225 S HN 1.251 nan 8.310 nan 0.000 0.456 226 Y N -1.466 118.835 120.300 0.003 0.000 2.689 226 Y HA 0.834 5.384 4.550 -0.000 0.000 0.333 226 Y C -0.320 175.588 175.900 0.012 0.000 1.190 226 Y CA -1.034 57.068 58.100 0.003 0.000 1.063 226 Y CB 0.578 39.033 38.460 -0.008 0.000 1.294 226 Y HN 0.093 nan 8.280 nan 0.000 0.466 227 T N -2.799 111.923 114.554 0.280 0.000 2.949 227 T HA 0.291 4.641 4.350 -0.000 0.000 0.287 227 T C 0.597 175.415 174.700 0.198 0.000 1.034 227 T CA -0.171 62.026 62.100 0.161 0.000 1.018 227 T CB 1.853 70.780 68.868 0.099 0.000 1.135 227 T HN 0.865 nan 8.240 nan 0.000 0.532 228 E N 1.011 121.284 120.200 0.120 0.000 2.097 228 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 228 E C 1.975 178.633 176.600 0.096 0.000 1.000 228 E CA 2.248 58.712 56.400 0.106 0.000 0.804 228 E CB -0.354 29.386 29.700 0.066 0.000 0.740 228 E HN 0.817 nan 8.360 nan 0.000 0.454 229 K N -0.326 120.122 120.400 0.081 0.000 2.155 229 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 229 K C 1.532 178.176 176.600 0.072 0.000 1.052 229 K CA 1.431 57.757 56.287 0.065 0.000 0.948 229 K CB -0.083 32.445 32.500 0.047 0.000 0.728 229 K HN -0.001 nan 8.250 nan 0.000 0.448 230 D N 1.900 122.354 120.400 0.090 0.000 2.117 230 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 230 D C 1.817 178.143 176.300 0.042 0.000 0.987 230 D CA 1.313 55.349 54.000 0.061 0.000 0.829 230 D CB -0.073 40.772 40.800 0.074 0.000 0.961 230 D HN 0.428 nan 8.370 nan 0.000 0.460 231 K N 0.641 121.092 120.400 0.085 0.000 2.032 231 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 231 K C 1.940 178.606 176.600 0.109 0.000 1.048 231 K CA 1.129 57.474 56.287 0.096 0.000 0.927 231 K CB 0.097 32.701 32.500 0.173 0.000 0.712 231 K HN -0.030 nan 8.250 nan 0.000 0.441 232 Q N 0.956 120.804 119.800 0.081 0.000 2.084 232 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 232 Q C 1.793 177.825 176.000 0.053 0.000 0.978 232 Q CA 1.581 57.413 55.803 0.049 0.000 0.844 232 Q CB -0.316 28.442 28.738 0.033 0.000 0.898 232 Q HN 0.479 nan 8.270 nan 0.000 0.426 233 D N -0.451 119.993 120.400 0.073 0.000 2.144 233 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 233 D C 1.746 178.121 176.300 0.125 0.000 0.984 233 D CA 0.822 54.870 54.000 0.080 0.000 0.834 233 D CB -0.268 40.577 40.800 0.076 0.000 0.955 233 D HN 0.262 nan 8.370 nan 0.000 0.465 234 Y N 1.287 121.595 120.300 0.012 0.000 2.220 234 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 234 Y C 2.104 178.048 175.900 0.073 0.000 1.129 234 Y CA 1.033 59.160 58.100 0.045 0.000 1.161 234 Y CB -0.368 38.080 38.460 -0.020 0.000 0.997 234 Y HN -0.115 nan 8.280 nan 0.000 0.522 235 L N -0.207 120.990 121.223 -0.044 0.000 2.093 235 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 235 L C 2.445 179.248 176.870 -0.112 0.000 1.085 235 L CA 1.461 56.216 54.840 -0.143 0.000 0.755 235 L CB -0.531 41.496 42.059 -0.054 0.000 0.904 235 L HN 0.153 nan 8.230 nan 0.000 0.435 236 R N 0.200 120.671 120.500 -0.050 0.000 2.115 236 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 236 R C 2.436 178.729 176.300 -0.012 0.000 1.111 236 R CA 1.214 57.302 56.100 -0.021 0.000 0.976 236 R CB -0.460 29.826 30.300 -0.023 0.000 0.870 236 R HN 0.328 nan 8.270 nan 0.000 0.445 237 A N 1.440 124.240 122.820 -0.033 0.000 1.929 237 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 237 A C 2.401 179.820 177.584 -0.275 0.000 1.176 237 A CA 1.365 53.388 52.037 -0.023 0.000 0.628 237 A CB -0.561 18.528 19.000 0.149 0.000 0.816 237 A HN 0.359 nan 8.150 nan 0.000 0.444 238 A N -1.239 121.293 122.820 -0.480 0.000 1.883 238 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 238 A C 2.128 179.394 177.584 -0.530 0.000 1.186 238 A CA 1.752 53.234 52.037 -0.925 0.000 0.624 238 A CB -0.941 17.643 19.000 -0.693 0.000 0.822 238 A HN 0.697 nan 8.150 nan 0.000 0.444 239 Y N 0.602 120.685 120.300 -0.361 0.000 2.151 239 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 239 Y C 2.643 178.416 175.900 -0.212 0.000 1.166 239 Y CA 1.564 59.520 58.100 -0.240 0.000 1.163 239 Y CB -0.449 37.913 38.460 -0.164 0.000 0.974 239 Y HN 0.312 nan 8.280 nan 0.000 0.511 240 A N -0.283 122.468 122.820 -0.115 0.000 2.067 240 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 240 A C 2.145 179.604 177.584 -0.209 0.000 1.158 240 A CA 1.351 53.313 52.037 -0.125 0.000 0.661 240 A CB -1.121 17.861 19.000 -0.030 0.000 0.801 240 A HN 0.534 nan 8.150 nan 0.000 0.452 241 A N -2.121 120.510 122.820 -0.315 0.000 2.275 241 A HA 0.444 4.764 4.320 -0.000 0.000 0.212 241 A C 1.652 179.059 177.584 -0.295 0.000 1.201 241 A CA 1.132 52.996 52.037 -0.289 0.000 0.843 241 A CB -0.589 18.148 19.000 -0.440 0.000 0.873 241 A HN 1.727 nan 8.150 nan 0.000 0.492 242 G N -1.035 107.544 108.800 -0.369 0.000 2.201 242 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.212 242 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.212 242 G C 0.107 174.808 174.900 -0.332 0.000 0.994 242 G CA -0.017 44.879 45.100 -0.340 0.000 0.644 242 G HN 0.371 nan 8.290 nan 0.000 0.508 243 I N 1.031 121.387 120.570 -0.356 0.000 2.496 243 I HA 0.369 4.539 4.170 -0.000 0.000 0.285 243 I C 1.541 177.526 176.117 -0.220 0.000 1.080 243 I CA -0.387 60.754 61.300 -0.266 0.000 1.404 243 I CB 0.982 38.798 38.000 -0.307 0.000 1.403 243 I HN -0.037 nan 8.210 nan 0.000 0.539 244 R N 3.776 124.192 120.500 -0.139 0.000 2.394 244 R HA 0.237 4.577 4.340 -0.000 0.000 0.220 244 R C -0.400 175.874 176.300 -0.043 0.000 0.887 244 R CA 0.050 56.108 56.100 -0.069 0.000 1.034 244 R CB -0.216 30.042 30.300 -0.069 0.000 1.179 244 R HN 0.808 nan 8.270 nan 0.000 0.561 245 N N -0.075 118.587 118.700 -0.063 0.000 2.934 245 N HA 0.321 5.061 4.740 -0.000 0.000 0.253 245 N C -1.009 174.467 175.510 -0.057 0.000 1.466 245 N CA -0.648 52.368 53.050 -0.057 0.000 0.858 245 N CB 1.517 39.969 38.487 -0.057 0.000 1.459 245 N HN -0.159 nan 8.380 nan 0.000 0.532 246 I N 0.001 120.539 120.570 -0.055 0.000 2.534 246 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 246 I C -0.676 175.417 176.117 -0.039 0.000 1.077 246 I CA -0.583 60.689 61.300 -0.046 0.000 1.051 246 I CB 1.975 39.936 38.000 -0.065 0.000 1.234 246 I HN 0.793 nan 8.210 nan 0.000 0.425 247 E N 5.009 125.201 120.200 -0.013 0.000 2.245 247 E HA 0.555 4.905 4.350 -0.000 0.000 0.199 247 E C -0.640 175.981 176.600 0.036 0.000 0.951 247 E CA -0.727 55.680 56.400 0.012 0.000 0.866 247 E CB 1.307 31.009 29.700 0.003 0.000 2.026 247 E HN 0.461 nan 8.360 nan 0.000 0.436 248 M N -0.742 118.886 119.600 0.046 0.000 2.268 248 M HA 0.336 4.816 4.480 -0.000 0.000 0.355 248 M C -0.088 176.224 176.300 0.020 0.000 0.938 248 M CA 0.238 55.574 55.300 0.060 0.000 1.025 248 M CB 0.816 33.479 32.600 0.106 0.000 1.773 248 M HN 0.451 nan 8.290 nan 0.000 0.613 249 E N 0.171 120.353 120.200 -0.030 0.000 2.541 249 E HA 0.303 4.653 4.350 -0.000 0.000 0.219 249 E C 1.676 178.213 176.600 -0.104 0.000 0.922 249 E CA 0.321 56.657 56.400 -0.106 0.000 1.095 249 E CB 0.435 29.998 29.700 -0.228 0.000 1.112 249 E HN 0.347 nan 8.360 nan 0.000 0.516 250 A N 0.445 123.226 122.820 -0.065 0.000 1.898 250 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 250 A C 2.219 179.805 177.584 0.003 0.000 1.181 250 A CA 1.659 53.678 52.037 -0.030 0.000 0.620 250 A CB -0.611 18.375 19.000 -0.024 0.000 0.819 250 A HN 0.192 nan 8.150 nan 0.000 0.442 251 S N -0.404 115.266 115.700 -0.051 0.000 2.359 251 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 251 S C 1.951 176.306 174.600 -0.407 0.000 1.038 251 S CA 2.098 60.226 58.200 -0.119 0.000 1.051 251 S CB -0.553 62.623 63.200 -0.039 0.000 0.944 251 S HN 0.503 nan 8.310 nan 0.000 0.433 252 V N 0.642 120.170 119.914 -0.643 0.000 2.548 252 V HA -0.038 4.082 4.120 -0.000 0.000 0.249 252 V C 1.908 177.744 176.094 -0.430 0.000 1.055 252 V CA 1.668 63.381 62.300 -0.979 0.000 1.065 252 V CB -1.146 30.290 31.823 -0.644 0.000 0.681 252 V HN 0.518 nan 8.190 nan 0.000 0.462 253 F N 2.267 122.000 119.950 -0.362 0.000 2.102 253 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 253 F C 2.385 178.063 175.800 -0.203 0.000 1.105 253 F CA 1.557 59.406 58.000 -0.250 0.000 1.239 253 F CB -0.615 38.262 39.000 -0.205 0.000 0.991 253 F HN 0.092 nan 8.300 nan 0.000 0.474 254 A N 0.415 123.166 122.820 -0.115 0.000 1.873 254 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 254 A C 2.420 179.885 177.584 -0.199 0.000 1.186 254 A CA 1.798 53.738 52.037 -0.161 0.000 0.616 254 A CB -1.618 17.361 19.000 -0.035 0.000 0.823 254 A HN 0.522 nan 8.150 nan 0.000 0.442 255 A N -0.520 122.182 122.820 -0.196 0.000 1.908 255 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 255 A C 2.280 179.768 177.584 -0.160 0.000 1.181 255 A CA 1.963 53.925 52.037 -0.124 0.000 0.627 255 A CB -0.534 18.428 19.000 -0.064 0.000 0.818 255 A HN 0.546 nan 8.150 nan 0.000 0.445 256 M N -1.276 118.172 119.600 -0.254 0.000 2.193 256 M HA -0.120 4.360 4.480 -0.000 0.000 0.265 256 M C 2.358 178.496 176.300 -0.269 0.000 1.071 256 M CA 1.102 56.250 55.300 -0.253 0.000 1.140 256 M CB -0.563 31.850 32.600 -0.311 0.000 1.369 256 M HN 0.535 nan 8.290 nan 0.000 0.423 257 C N 0.865 119.945 119.300 -0.366 0.000 2.413 257 C HA -0.149 4.311 4.460 -0.000 0.000 0.276 257 C C 2.502 177.371 174.990 -0.202 0.000 1.248 257 C CA 0.952 59.772 59.018 -0.330 0.000 1.742 257 C CB -1.473 25.976 27.740 -0.485 0.000 2.017 257 C HN 0.572 nan 8.230 nan 0.000 0.481 258 N N 1.423 120.021 118.700 -0.169 0.000 2.043 258 N HA -0.106 4.634 4.740 -0.000 0.000 0.193 258 N C 1.965 177.425 175.510 -0.084 0.000 1.037 258 N CA 1.907 54.896 53.050 -0.102 0.000 0.851 258 N CB -0.891 37.552 38.487 -0.073 0.000 1.027 258 N HN 0.517 nan 8.380 nan 0.000 0.422 259 A N 0.336 123.105 122.820 -0.084 0.000 1.958 259 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 259 A C 2.133 179.673 177.584 -0.074 0.000 1.178 259 A CA 1.661 53.658 52.037 -0.066 0.000 0.642 259 A CB -0.848 18.115 19.000 -0.061 0.000 0.816 259 A HN 0.505 nan 8.150 nan 0.000 0.453 260 C N -1.163 118.077 119.300 -0.100 0.000 2.693 260 C HA 0.502 4.962 4.460 -0.000 0.000 0.286 260 C C 1.730 176.675 174.990 -0.075 0.000 1.277 260 C CA -0.279 58.684 59.018 -0.091 0.000 1.705 260 C CB -1.200 26.473 27.740 -0.112 0.000 1.879 260 C HN 1.143 nan 8.230 nan 0.000 0.607 261 G N 1.545 110.302 108.800 -0.071 0.000 2.273 261 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 261 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 261 G C -0.204 174.661 174.900 -0.059 0.000 1.047 261 G CA 0.062 45.129 45.100 -0.055 0.000 0.869 261 G HN 0.586 nan 8.290 nan 0.000 0.502 262 L N 0.033 121.204 121.223 -0.087 0.000 2.325 262 L HA 0.531 4.871 4.340 -0.000 0.000 0.279 262 L C 1.124 177.945 176.870 -0.081 0.000 1.054 262 L CA -1.084 53.706 54.840 -0.084 0.000 0.804 262 L CB 1.035 43.025 42.059 -0.114 0.000 1.200 262 L HN 0.077 nan 8.230 nan 0.000 0.436 263 R N 2.587 123.064 120.500 -0.039 0.000 2.298 263 R HA 0.658 4.998 4.340 -0.000 0.000 0.310 263 R C -0.555 175.734 176.300 -0.018 0.000 1.068 263 R CA -0.258 55.834 56.100 -0.014 0.000 0.957 263 R CB 1.156 31.477 30.300 0.036 0.000 1.003 263 R HN 0.698 nan 8.270 nan 0.000 0.454 264 A N 1.529 124.330 122.820 -0.031 0.000 2.539 264 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 264 A C -1.398 176.226 177.584 0.068 0.000 1.073 264 A CA -0.549 51.488 52.037 0.001 0.000 0.700 264 A CB 2.148 21.023 19.000 -0.209 0.000 1.296 264 A HN 0.729 nan 8.150 nan 0.000 0.405 265 A N 0.170 123.076 122.820 0.143 0.000 2.515 265 A HA 0.778 5.098 4.320 -0.000 0.000 0.296 265 A C -1.337 176.302 177.584 0.092 0.000 1.094 265 A CA -0.519 51.560 52.037 0.071 0.000 0.718 265 A CB 1.540 20.498 19.000 -0.071 0.000 1.307 265 A HN 1.460 nan 8.150 nan 0.000 0.408 266 V N 1.132 121.046 119.914 0.001 0.000 2.448 266 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 266 V C -0.750 175.275 176.094 -0.115 0.000 1.025 266 V CA -0.474 61.758 62.300 -0.114 0.000 0.859 266 V CB 1.455 33.214 31.823 -0.106 0.000 0.988 266 V HN 0.661 nan 8.190 nan 0.000 0.431 267 V N 4.046 123.872 119.914 -0.147 0.000 2.409 267 V HA 0.435 4.555 4.120 -0.000 0.000 0.290 267 V C -0.391 175.621 176.094 -0.136 0.000 1.017 267 V CA -0.339 61.888 62.300 -0.122 0.000 0.841 267 V CB 1.541 33.292 31.823 -0.119 0.000 1.003 267 V HN 0.979 nan 8.190 nan 0.000 0.426 268 C N 4.273 123.503 119.300 -0.117 0.000 2.455 268 C HA 0.701 5.161 4.460 -0.000 0.000 0.320 268 C C 0.446 175.358 174.990 -0.130 0.000 1.226 268 C CA -0.694 58.252 59.018 -0.120 0.000 1.569 268 C CB 1.733 29.415 27.740 -0.098 0.000 2.200 268 C HN 0.706 nan 8.230 nan 0.000 0.491 269 V N 2.505 122.327 119.914 -0.154 0.000 3.083 269 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 269 V C 0.323 176.326 176.094 -0.151 0.000 1.077 269 V CA 0.483 62.667 62.300 -0.193 0.000 1.073 269 V CB 1.987 33.671 31.823 -0.232 0.000 1.081 269 V HN 0.969 nan 8.190 nan 0.000 0.474 270 T N 5.400 119.837 114.554 -0.195 0.000 2.772 270 T HA 0.425 4.775 4.350 -0.000 0.000 0.288 270 T C 0.755 175.368 174.700 -0.145 0.000 0.994 270 T CA -0.288 61.725 62.100 -0.145 0.000 0.951 270 T CB 0.884 69.664 68.868 -0.147 0.000 0.933 270 T HN 0.562 nan 8.240 nan 0.000 0.447 271 L N 4.880 126.089 121.223 -0.024 0.000 2.509 271 L HA 0.424 4.764 4.340 -0.000 0.000 0.222 271 L C 0.486 177.421 176.870 0.108 0.000 1.123 271 L CA 0.318 55.215 54.840 0.095 0.000 0.856 271 L CB -0.179 41.952 42.059 0.120 0.000 0.985 271 L HN 0.528 nan 8.230 nan 0.000 0.456 272 L N -5.250 115.992 121.223 0.032 0.000 3.075 272 L HA 0.453 4.793 4.340 -0.000 0.000 0.274 272 L C -1.477 175.389 176.870 -0.006 0.000 1.006 272 L CA -1.037 53.825 54.840 0.036 0.000 0.972 272 L CB 1.425 43.515 42.059 0.051 0.000 1.515 272 L HN -0.314 nan 8.230 nan 0.000 0.402 273 N N 0.952 119.648 118.700 -0.007 0.000 2.439 273 N HA 0.367 5.107 4.740 -0.000 0.000 0.249 273 N C 0.404 175.899 175.510 -0.025 0.000 1.003 273 N CA -0.500 52.535 53.050 -0.025 0.000 0.942 273 N CB 1.226 39.696 38.487 -0.028 0.000 1.115 273 N HN 0.629 nan 8.380 nan 0.000 0.505 274 R N 3.037 123.514 120.500 -0.037 0.000 2.237 274 R HA 0.029 4.369 4.340 -0.000 0.000 0.219 274 R C 1.104 177.388 176.300 -0.027 0.000 1.080 274 R CA 0.524 56.602 56.100 -0.036 0.000 0.995 274 R CB -0.304 29.963 30.300 -0.054 0.000 0.875 274 R HN 0.649 nan 8.270 nan 0.000 0.462 275 L N 0.024 121.223 121.223 -0.041 0.000 2.549 275 L HA -0.066 4.274 4.340 -0.000 0.000 0.229 275 L C 1.276 178.131 176.870 -0.025 0.000 1.158 275 L CA 1.034 55.848 54.840 -0.043 0.000 0.842 275 L CB -0.122 41.888 42.059 -0.081 0.000 0.952 275 L HN 0.114 nan 8.230 nan 0.000 0.452 276 E N -0.880 119.310 120.200 -0.015 0.000 2.572 276 E HA 0.282 4.632 4.350 -0.000 0.000 0.220 276 E C 0.507 177.113 176.600 0.011 0.000 0.945 276 E CA 0.062 56.460 56.400 -0.004 0.000 1.070 276 E CB 1.180 30.877 29.700 -0.005 0.000 1.090 276 E HN 0.342 nan 8.360 nan 0.000 0.506 277 G N -0.312 108.496 108.800 0.013 0.000 2.338 277 G HA2 0.071 4.031 3.960 -0.000 0.000 0.295 277 G HA3 0.071 4.031 3.960 -0.000 0.000 0.295 277 G C -1.015 173.899 174.900 0.023 0.000 1.461 277 G CA -0.585 44.531 45.100 0.027 0.000 0.817 277 G HN -0.080 nan 8.290 nan 0.000 0.556 278 D N -0.719 119.707 120.400 0.043 0.000 2.482 278 D HA 0.119 4.759 4.640 -0.000 0.000 0.251 278 D C 0.626 176.975 176.300 0.082 0.000 1.073 278 D CA 0.576 54.600 54.000 0.041 0.000 0.892 278 D CB 0.582 41.430 40.800 0.081 0.000 1.202 278 D HN 0.308 nan 8.370 nan 0.000 0.496 279 Q N 1.024 120.884 119.800 0.100 0.000 2.243 279 Q HA 0.285 4.625 4.340 -0.000 0.000 0.252 279 Q C 0.036 176.101 176.000 0.109 0.000 0.909 279 Q CA -0.288 55.592 55.803 0.128 0.000 0.922 279 Q CB 2.457 31.261 28.738 0.109 0.000 1.215 279 Q HN 0.098 nan 8.270 nan 0.000 0.427 280 I N 2.655 123.301 120.570 0.126 0.000 2.256 280 I HA 0.033 4.203 4.170 -0.000 0.000 0.294 280 I C 0.825 176.987 176.117 0.075 0.000 1.127 280 I CA 0.212 61.575 61.300 0.104 0.000 1.247 280 I CB -0.391 37.681 38.000 0.119 0.000 1.460 280 I HN 0.502 nan 8.210 nan 0.000 0.511 281 S N 1.607 117.344 115.700 0.061 0.000 2.559 281 S HA 0.140 4.610 4.470 -0.000 0.000 0.226 281 S C 0.767 175.382 174.600 0.025 0.000 1.000 281 S CA -0.552 57.674 58.200 0.043 0.000 0.948 281 S CB 0.045 63.270 63.200 0.042 0.000 0.870 281 S HN 0.496 nan 8.310 nan 0.000 0.497 282 S N 4.512 120.222 115.700 0.017 0.000 2.561 282 S HA 0.166 4.636 4.470 -0.000 0.000 0.294 282 S C -2.213 172.364 174.600 -0.038 0.000 1.294 282 S CA -0.372 57.811 58.200 -0.028 0.000 1.055 282 S CB -0.263 62.890 63.200 -0.077 0.000 0.819 282 S HN 0.324 nan 8.310 nan 0.000 0.503 283 P HA -0.008 nan 4.420 nan 0.000 0.268 283 P C 0.946 178.228 177.300 -0.030 0.000 1.208 283 P CA -0.136 62.953 63.100 -0.019 0.000 0.777 283 P CB 0.276 31.958 31.700 -0.030 0.000 0.875 284 H N 1.782 120.810 119.070 -0.070 0.000 2.489 284 H HA -0.139 4.417 4.556 -0.000 0.000 0.293 284 H C 0.485 175.756 175.328 -0.095 0.000 1.066 284 H CA 1.596 57.601 56.048 -0.071 0.000 1.305 284 H CB 0.118 29.852 29.762 -0.047 0.000 1.386 284 H HN 0.281 nan 8.280 nan 0.000 0.551 285 D N 0.096 120.437 120.400 -0.099 0.000 2.137 285 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 285 D C 2.506 178.665 176.300 -0.236 0.000 0.970 285 D CA 0.830 54.752 54.000 -0.130 0.000 0.837 285 D CB -0.045 40.731 40.800 -0.039 0.000 0.981 285 D HN 0.240 nan 8.370 nan 0.000 0.475 286 V N 1.179 120.924 119.914 -0.281 0.000 2.358 286 V HA -0.172 3.947 4.120 -0.000 0.000 0.246 286 V C 2.627 178.287 176.094 -0.723 0.000 1.047 286 V CA 1.010 63.024 62.300 -0.476 0.000 1.035 286 V CB -0.502 31.044 31.823 -0.461 0.000 0.658 286 V HN 0.171 nan 8.190 nan 0.000 0.452 287 L N 0.238 121.151 121.223 -0.517 0.000 2.131 287 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 287 L C 2.695 179.390 176.870 -0.290 0.000 1.092 287 L CA 1.521 56.138 54.840 -0.371 0.000 0.759 287 L CB -0.755 41.173 42.059 -0.218 0.000 0.903 287 L HN 0.371 nan 8.230 nan 0.000 0.435 288 A N -0.644 121.957 122.820 -0.365 0.000 1.872 288 A HA -0.194 4.126 4.320 -0.000 0.000 0.214 288 A C 2.319 179.801 177.584 -0.170 0.000 1.187 288 A CA 1.284 53.151 52.037 -0.283 0.000 0.614 288 A CB -0.443 18.350 19.000 -0.345 0.000 0.826 288 A HN 0.337 nan 8.150 nan 0.000 0.442 289 E N -0.342 119.756 120.200 -0.170 0.000 2.070 289 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 289 E C 1.792 178.399 176.600 0.010 0.000 1.004 289 E CA 1.612 57.962 56.400 -0.083 0.000 0.805 289 E CB -0.425 29.235 29.700 -0.067 0.000 0.744 289 E HN 0.809 nan 8.360 nan 0.000 0.451 290 Y N 0.136 120.343 120.300 -0.155 0.000 2.139 290 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 290 Y C 2.723 178.491 175.900 -0.221 0.000 1.179 290 Y CA 1.067 59.055 58.100 -0.187 0.000 1.161 290 Y CB -0.052 38.322 38.460 -0.142 0.000 0.970 290 Y HN 0.171 nan 8.280 nan 0.000 0.511 291 Q N 0.143 119.938 119.800 -0.007 0.000 2.226 291 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 291 Q C 1.909 177.825 176.000 -0.141 0.000 0.975 291 Q CA 1.308 57.057 55.803 -0.089 0.000 0.866 291 Q CB -0.108 28.576 28.738 -0.089 0.000 0.915 291 Q HN 0.482 nan 8.270 nan 0.000 0.440 292 Q N -1.012 118.700 119.800 -0.146 0.000 2.378 292 Q HA 0.013 4.353 4.340 -0.000 0.000 0.205 292 Q C 1.633 177.491 176.000 -0.236 0.000 0.954 292 Q CA 0.405 56.094 55.803 -0.189 0.000 0.901 292 Q CB 0.239 28.881 28.738 -0.161 0.000 0.981 292 Q HN 0.242 nan 8.270 nan 0.000 0.483 293 R N 0.333 120.648 120.500 -0.308 0.000 2.070 293 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 293 R C -0.776 175.280 176.300 -0.407 0.000 1.138 293 R CA 1.598 57.342 56.100 -0.593 0.000 0.936 293 R CB -1.340 28.321 30.300 -1.066 0.000 0.839 293 R HN 0.221 nan 8.270 nan 0.000 0.429 294 P HA -0.120 nan 4.420 nan 0.000 0.220 294 P C 0.667 177.901 177.300 -0.109 0.000 1.148 294 P CA 1.271 64.269 63.100 -0.169 0.000 0.803 294 P CB -0.027 31.560 31.700 -0.189 0.000 0.782 295 Q N -0.399 119.318 119.800 -0.138 0.000 2.119 295 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 295 Q C 2.258 178.275 176.000 0.029 0.000 0.972 295 Q CA 1.135 56.923 55.803 -0.026 0.000 0.847 295 Q CB -0.406 28.315 28.738 -0.028 0.000 0.903 295 Q HN 0.318 nan 8.270 nan 0.000 0.433 296 R N 0.331 120.791 120.500 -0.068 0.000 2.062 296 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 296 R C 2.341 178.785 176.300 0.240 0.000 1.128 296 R CA 0.927 57.081 56.100 0.090 0.000 0.960 296 R CB -0.415 29.975 30.300 0.149 0.000 0.855 296 R HN 0.161 nan 8.270 nan 0.000 0.432 297 L N 0.868 122.243 121.223 0.254 0.000 1.989 297 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 297 L C 1.930 178.925 176.870 0.208 0.000 1.071 297 L CA 1.773 56.761 54.840 0.247 0.000 0.749 297 L CB -0.638 41.578 42.059 0.262 0.000 0.890 297 L HN -0.069 nan 8.230 nan 0.000 0.431 298 V N 0.489 120.508 119.914 0.175 0.000 2.626 298 V HA -0.125 3.995 4.120 -0.000 0.000 0.252 298 V C 2.643 178.930 176.094 0.322 0.000 1.067 298 V CA 1.445 63.869 62.300 0.208 0.000 1.081 298 V CB -1.437 30.442 31.823 0.094 0.000 0.686 298 V HN 0.658 nan 8.190 nan 0.000 0.468 299 G N -0.747 108.272 108.800 0.365 0.000 2.408 299 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 299 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 299 G C 1.506 176.523 174.900 0.196 0.000 1.150 299 G CA 0.982 46.282 45.100 0.334 0.000 0.776 299 G HN 0.500 nan 8.290 nan 0.000 0.542 300 Q N 0.035 119.961 119.800 0.210 0.000 2.046 300 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 300 Q C 2.072 178.143 176.000 0.119 0.000 0.975 300 Q CA 1.394 57.281 55.803 0.139 0.000 0.836 300 Q CB -0.647 28.176 28.738 0.141 0.000 0.896 300 Q HN 0.427 nan 8.270 nan 0.000 0.428 301 F N 0.145 120.103 119.950 0.014 0.000 2.095 301 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 301 F C 1.705 177.434 175.800 -0.118 0.000 1.104 301 F CA 1.672 59.661 58.000 -0.018 0.000 1.232 301 F CB -0.250 38.754 39.000 0.007 0.000 0.987 301 F HN 0.143 nan 8.300 nan 0.000 0.475 302 I N 0.457 120.922 120.570 -0.175 0.000 2.163 302 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 302 I C 2.501 178.400 176.117 -0.364 0.000 1.085 302 I CA 1.848 62.795 61.300 -0.588 0.000 1.347 302 I CB -0.624 37.075 38.000 -0.501 0.000 1.044 302 I HN 0.127 nan 8.210 nan 0.000 0.408 303 K N 1.293 121.596 120.400 -0.163 0.000 2.113 303 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 303 K C 2.078 178.617 176.600 -0.102 0.000 1.047 303 K CA 1.552 57.785 56.287 -0.091 0.000 0.928 303 K CB 0.061 32.538 32.500 -0.038 0.000 0.716 303 K HN 0.208 nan 8.250 nan 0.000 0.446 304 K N -0.312 120.003 120.400 -0.141 0.000 2.116 304 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 304 K C 2.116 178.628 176.600 -0.146 0.000 1.052 304 K CA 0.554 56.769 56.287 -0.120 0.000 0.952 304 K CB 0.035 32.477 32.500 -0.097 0.000 0.729 304 K HN 0.071 nan 8.250 nan 0.000 0.446 305 R N 1.035 121.375 120.500 -0.267 0.000 2.152 305 R HA -0.025 4.314 4.340 -0.000 0.000 0.232 305 R C 2.199 178.496 176.300 -0.004 0.000 1.117 305 R CA 0.896 56.900 56.100 -0.160 0.000 0.981 305 R CB -0.404 29.780 30.300 -0.194 0.000 0.870 305 R HN 0.252 nan 8.270 nan 0.000 0.451 306 L N -0.551 120.665 121.223 -0.011 0.000 2.162 306 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 306 L C 2.147 179.034 176.870 0.029 0.000 1.086 306 L CA 0.521 55.396 54.840 0.058 0.000 0.778 306 L CB -0.203 41.908 42.059 0.086 0.000 0.928 306 L HN 0.074 nan 8.230 nan 0.000 0.446 307 M N -0.602 118.996 119.600 -0.003 0.000 2.700 307 M HA -0.072 4.408 4.480 -0.000 0.000 0.249 307 M C 0.639 176.939 176.300 -0.001 0.000 1.082 307 M CA 0.930 56.228 55.300 -0.003 0.000 1.077 307 M CB 0.013 32.605 32.600 -0.014 0.000 1.477 307 M HN 0.272 nan 8.290 nan 0.000 0.529 308 Q N -0.979 118.823 119.800 0.003 0.000 2.293 308 Q HA 0.624 4.964 4.340 -0.000 0.000 0.216 308 Q C 0.067 176.076 176.000 0.016 0.000 1.003 308 Q CA -0.748 55.058 55.803 0.005 0.000 0.995 308 Q CB 1.210 29.947 28.738 -0.002 0.000 1.172 308 Q HN 0.328 nan 8.270 nan 0.000 0.518 309 A N 0.000 122.830 122.820 0.016 0.000 2.254 309 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 309 A CA 0.000 52.050 52.037 0.021 0.000 0.836 309 A CB 0.000 19.012 19.000 0.019 0.000 0.831 309 A HN 0.000 nan 8.150 nan 0.000 0.486