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 3pki_1_F DATA FIRST_RESID 13 DATA SEQUENCE KGKCGLPEIF DPPEELERKV WELARLVWQS SSVVFHTGAG ISTASGIPDF DATA SEQUENCE RGPHGVWTME ERGLAPKFDT TFESARPTQT HMALVQLERV GLLRFLVSQN DATA SEQUENCE VDGLHVRSGF PRDKLAELHG NMFVEECAKC KTQYVRDTVV GTMGLKATGR DATA SEQUENCE LCTVXXXXXX XXCRGELRDT ILDWEDSLPD RDLALADEAS RNADLSITLG DATA SEQUENCE TSLQIRPSGN LPLATKRRGG RLVIVNLQPT KHDRHADLRI HGYVDEVMTR DATA SEQUENCE LMEHLGLEIP AWDGPRVLER ALPPLPRPPT PK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.598 176.600 -0.003 0.000 0.988 13 K CA 0.000 56.107 56.287 -0.300 0.000 0.838 13 K CB 0.000 32.234 32.500 -0.443 0.000 1.064 14 G N 2.580 111.368 108.800 -0.020 0.000 2.601 14 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 14 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 14 G C -0.901 174.030 174.900 0.050 0.000 1.294 14 G CA -0.253 44.867 45.100 0.032 0.000 0.912 14 G HN 0.102 nan 8.290 nan 0.000 0.574 15 K N 0.089 120.524 120.400 0.058 0.000 2.310 15 K HA 0.453 4.773 4.320 -0.000 0.000 0.290 15 K C -0.150 176.504 176.600 0.089 0.000 1.077 15 K CA -0.200 56.120 56.287 0.055 0.000 0.922 15 K CB 0.487 33.007 32.500 0.033 0.000 1.057 15 K HN 0.574 nan 8.250 nan 0.000 0.479 16 C N 1.036 120.394 119.300 0.097 0.000 2.435 16 C HA 0.552 5.011 4.460 -0.000 0.000 0.333 16 C C 1.405 176.449 174.990 0.089 0.000 1.202 16 C CA -0.441 58.652 59.018 0.126 0.000 1.830 16 C CB 0.717 28.562 27.740 0.174 0.000 2.326 16 C HN 1.100 nan 8.230 nan 0.000 0.507 17 G N 1.905 110.758 108.800 0.087 0.000 2.225 17 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.267 17 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.267 17 G C -0.028 174.896 174.900 0.040 0.000 1.024 17 G CA 0.006 45.145 45.100 0.065 0.000 0.784 17 G HN 0.744 nan 8.290 nan 0.000 0.507 18 L N 0.432 121.672 121.223 0.029 0.000 2.485 18 L HA 0.250 4.590 4.340 -0.000 0.000 0.275 18 L C -1.272 175.594 176.870 -0.007 0.000 1.207 18 L CA -1.620 53.225 54.840 0.009 0.000 0.855 18 L CB 0.266 42.326 42.059 0.001 0.000 1.114 18 L HN -0.019 nan 8.230 nan 0.000 0.485 19 P HA 0.051 nan 4.420 nan 0.000 0.269 19 P C -0.873 176.396 177.300 -0.053 0.000 1.209 19 P CA -0.147 62.944 63.100 -0.015 0.000 0.776 19 P CB 0.456 32.151 31.700 -0.007 0.000 0.876 20 E N 1.340 121.508 120.200 -0.053 0.000 2.343 20 E HA 0.333 4.683 4.350 -0.000 0.000 0.269 20 E C -0.222 176.257 176.600 -0.201 0.000 1.047 20 E CA -0.438 55.856 56.400 -0.177 0.000 0.874 20 E CB 0.614 30.191 29.700 -0.206 0.000 1.033 20 E HN 0.347 nan 8.360 nan 0.000 0.409 21 I N 2.409 122.748 120.570 -0.386 0.000 2.441 21 I HA 0.296 4.466 4.170 -0.000 0.000 0.295 21 I C -0.820 175.019 176.117 -0.462 0.000 0.994 21 I CA -0.548 60.544 61.300 -0.347 0.000 1.144 21 I CB 0.853 38.505 38.000 -0.579 0.000 1.314 21 I HN 0.354 nan 8.210 nan 0.000 0.445 22 F N 3.494 123.397 119.950 -0.078 0.000 2.500 22 F HA 0.316 4.843 4.527 -0.000 0.000 0.349 22 F C 0.043 175.849 175.800 0.009 0.000 1.127 22 F CA -0.917 57.065 58.000 -0.030 0.000 0.998 22 F CB 0.993 39.973 39.000 -0.033 0.000 1.237 22 F HN 0.357 nan 8.300 nan 0.000 0.439 23 D N 4.903 125.411 120.400 0.180 0.000 2.455 23 D HA 0.119 4.759 4.640 -0.000 0.000 0.241 23 D C -2.077 174.307 176.300 0.140 0.000 1.138 23 D CA -0.857 53.233 54.000 0.149 0.000 0.877 23 D CB 0.768 41.651 40.800 0.138 0.000 1.187 23 D HN 0.159 nan 8.370 nan 0.000 0.451 24 P HA 0.051 nan 4.420 nan 0.000 0.269 24 P C -1.891 175.464 177.300 0.092 0.000 1.217 24 P CA -0.925 62.229 63.100 0.090 0.000 0.783 24 P CB 0.064 31.805 31.700 0.069 0.000 0.898 25 P HA -0.192 nan 4.420 nan 0.000 0.216 25 P C 1.343 178.698 177.300 0.091 0.000 1.153 25 P CA 1.364 64.515 63.100 0.085 0.000 0.858 25 P CB -0.018 31.724 31.700 0.070 0.000 0.789 26 E N -0.721 119.529 120.200 0.083 0.000 2.152 26 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 26 E C 2.072 178.729 176.600 0.096 0.000 0.983 26 E CA 0.944 57.397 56.400 0.088 0.000 0.818 26 E CB -0.825 28.916 29.700 0.069 0.000 0.758 26 E HN 0.547 nan 8.360 nan 0.000 0.467 27 E N -0.294 119.959 120.200 0.088 0.000 2.072 27 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 27 E C 2.166 178.825 176.600 0.097 0.000 0.982 27 E CA 0.852 57.304 56.400 0.088 0.000 0.803 27 E CB -0.085 29.664 29.700 0.082 0.000 0.755 27 E HN 0.212 nan 8.360 nan 0.000 0.453 28 L N 1.598 122.880 121.223 0.099 0.000 2.017 28 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 28 L C 2.500 179.435 176.870 0.109 0.000 1.073 28 L CA 2.778 57.674 54.840 0.093 0.000 0.745 28 L CB -0.957 41.160 42.059 0.097 0.000 0.894 28 L HN 0.252 nan 8.230 nan 0.000 0.432 29 E N -0.352 119.932 120.200 0.139 0.000 2.085 29 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 29 E C 2.420 179.197 176.600 0.295 0.000 0.994 29 E CA 1.700 58.224 56.400 0.206 0.000 0.801 29 E CB -0.764 29.068 29.700 0.221 0.000 0.743 29 E HN 0.580 nan 8.360 nan 0.000 0.453 30 R N -0.227 120.411 120.500 0.230 0.000 2.081 30 R HA -0.090 4.249 4.340 -0.000 0.000 0.235 30 R C 2.646 179.071 176.300 0.208 0.000 1.131 30 R CA 1.684 57.917 56.100 0.222 0.000 0.960 30 R CB -0.118 30.262 30.300 0.133 0.000 0.856 30 R HN 0.365 nan 8.270 nan 0.000 0.436 31 K N -0.371 120.114 120.400 0.142 0.000 2.097 31 K HA -0.064 4.255 4.320 -0.000 0.000 0.205 31 K C 1.922 178.578 176.600 0.092 0.000 1.050 31 K CA 1.169 57.513 56.287 0.096 0.000 0.938 31 K CB 0.110 32.640 32.500 0.050 0.000 0.718 31 K HN 0.039 nan 8.250 nan 0.000 0.442 32 V N -0.213 119.757 119.914 0.094 0.000 2.427 32 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 32 V C 1.715 177.861 176.094 0.086 0.000 1.051 32 V CA 1.425 63.746 62.300 0.035 0.000 1.048 32 V CB -0.495 31.304 31.823 -0.041 0.000 0.666 32 V HN 0.415 nan 8.190 nan 0.000 0.456 33 W N 0.358 121.740 121.300 0.136 0.000 2.363 33 W HA -0.170 4.490 4.660 -0.000 0.000 0.296 33 W C 2.616 179.157 176.519 0.037 0.000 1.212 33 W CA 1.437 58.799 57.345 0.029 0.000 1.260 33 W CB -0.008 29.421 29.460 -0.052 0.000 1.131 33 W HN 0.192 nan 8.180 nan 0.000 0.530 34 E N 0.511 120.871 120.200 0.268 0.000 2.106 34 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 34 E C 1.913 178.570 176.600 0.096 0.000 0.984 34 E CA 1.194 57.693 56.400 0.165 0.000 0.806 34 E CB -0.632 29.136 29.700 0.114 0.000 0.750 34 E HN 0.181 nan 8.360 nan 0.000 0.458 35 L N 0.260 121.513 121.223 0.050 0.000 2.046 35 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 35 L C 2.187 179.004 176.870 -0.088 0.000 1.077 35 L CA 2.243 57.069 54.840 -0.022 0.000 0.747 35 L CB -1.084 40.951 42.059 -0.040 0.000 0.896 35 L HN 0.153 nan 8.230 nan 0.000 0.432 36 A N -0.250 122.492 122.820 -0.132 0.000 1.908 36 A HA -0.279 4.040 4.320 -0.000 0.000 0.218 36 A C 2.571 179.896 177.584 -0.431 0.000 1.181 36 A CA 1.976 53.745 52.037 -0.447 0.000 0.627 36 A CB -0.740 17.984 19.000 -0.460 0.000 0.818 36 A HN 0.534 nan 8.150 nan 0.000 0.445 37 R N -0.404 120.145 120.500 0.082 0.000 2.081 37 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 37 R C 1.997 178.420 176.300 0.204 0.000 1.131 37 R CA 1.646 57.954 56.100 0.347 0.000 0.960 37 R CB -0.405 30.075 30.300 0.299 0.000 0.856 37 R HN 0.543 nan 8.270 nan 0.000 0.436 38 L N 0.163 121.432 121.223 0.077 0.000 2.141 38 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 38 L C 2.419 179.298 176.870 0.015 0.000 1.094 38 L CA 0.719 55.584 54.840 0.041 0.000 0.763 38 L CB -0.239 41.821 42.059 0.002 0.000 0.908 38 L HN 0.071 nan 8.230 nan 0.000 0.437 39 V N -1.247 118.631 119.914 -0.060 0.000 2.270 39 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 39 V C 2.269 178.381 176.094 0.030 0.000 1.043 39 V CA 1.630 63.879 62.300 -0.084 0.000 1.014 39 V CB -0.551 31.150 31.823 -0.203 0.000 0.645 39 V HN 0.510 nan 8.190 nan 0.000 0.447 40 W N 0.281 121.622 121.300 0.068 0.000 2.342 40 W HA -0.151 4.509 4.660 -0.001 0.000 0.297 40 W C 2.472 179.020 176.519 0.048 0.000 1.213 40 W CA 1.294 58.677 57.345 0.063 0.000 1.251 40 W CB -0.849 28.656 29.460 0.075 0.000 1.136 40 W HN 0.381 nan 8.180 nan 0.000 0.526 41 Q N -0.480 119.479 119.800 0.265 0.000 2.389 41 Q HA 0.002 4.341 4.340 -0.000 0.000 0.204 41 Q C 0.472 176.535 176.000 0.105 0.000 0.944 41 Q CA 0.463 56.363 55.803 0.160 0.000 0.908 41 Q CB 0.068 28.887 28.738 0.134 0.000 1.002 41 Q HN -0.091 nan 8.270 nan 0.000 0.493 42 S N -0.002 115.753 115.700 0.091 0.000 2.480 42 S HA 0.177 4.647 4.470 -0.000 0.000 0.286 42 S C 0.666 175.302 174.600 0.061 0.000 1.180 42 S CA -0.536 57.697 58.200 0.057 0.000 1.075 42 S CB 1.779 64.995 63.200 0.027 0.000 0.996 42 S HN 0.100 nan 8.310 nan 0.000 0.487 43 S N 2.059 117.789 115.700 0.050 0.000 2.387 43 S HA 0.011 4.481 4.470 -0.000 0.000 0.226 43 S C 0.963 175.591 174.600 0.047 0.000 1.026 43 S CA 0.516 58.745 58.200 0.049 0.000 0.972 43 S CB 0.124 63.347 63.200 0.038 0.000 0.814 43 S HN 0.636 nan 8.310 nan 0.000 0.477 44 S N 1.334 117.057 115.700 0.038 0.000 2.756 44 S HA 0.531 5.000 4.470 -0.000 0.000 0.303 44 S C -0.965 173.653 174.600 0.030 0.000 1.135 44 S CA -0.590 57.634 58.200 0.041 0.000 1.066 44 S CB 0.823 64.042 63.200 0.031 0.000 1.008 44 S HN -0.001 nan 8.310 nan 0.000 0.482 45 V N 5.799 125.739 119.914 0.044 0.000 2.370 45 V HA 0.562 4.681 4.120 -0.000 0.000 0.283 45 V C -0.326 175.790 176.094 0.037 0.000 1.023 45 V CA -0.590 61.711 62.300 0.002 0.000 0.857 45 V CB 1.581 33.409 31.823 0.009 0.000 0.985 45 V HN 0.685 nan 8.190 nan 0.000 0.443 46 V N 5.635 125.519 119.914 -0.049 0.000 2.495 46 V HA 0.531 4.650 4.120 -0.000 0.000 0.298 46 V C -0.625 175.342 176.094 -0.213 0.000 1.031 46 V CA -0.533 61.747 62.300 -0.034 0.000 0.871 46 V CB 1.712 33.523 31.823 -0.020 0.000 0.988 46 V HN 0.658 nan 8.190 nan 0.000 0.432 47 F N 3.346 123.165 119.950 -0.219 0.000 2.422 47 F HA 0.563 5.089 4.527 -0.000 0.000 0.333 47 F C 0.591 176.147 175.800 -0.407 0.000 1.095 47 F CA -0.403 57.465 58.000 -0.220 0.000 1.038 47 F CB 1.325 40.223 39.000 -0.169 0.000 1.156 47 F HN 0.451 nan 8.300 nan 0.000 0.483 48 H N 1.397 120.536 119.070 0.115 0.000 2.708 48 H HA 0.322 4.878 4.556 -0.000 0.000 0.320 48 H C -0.461 174.899 175.328 0.054 0.000 0.991 48 H CA -0.561 55.520 56.048 0.054 0.000 1.243 48 H CB 1.575 31.357 29.762 0.032 0.000 1.446 48 H HN 0.606 nan 8.280 nan 0.000 0.502 49 T N 0.893 115.508 114.554 0.102 0.000 2.885 49 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 49 T C 0.561 175.308 174.700 0.079 0.000 1.019 49 T CA -0.912 61.241 62.100 0.087 0.000 1.010 49 T CB 2.467 71.397 68.868 0.104 0.000 1.022 49 T HN 0.594 nan 8.240 nan 0.000 0.466 50 G N -0.251 108.589 108.800 0.067 0.000 3.105 50 G HA2 0.622 4.582 3.960 -0.000 0.000 0.277 50 G HA3 0.622 4.582 3.960 -0.000 0.000 0.277 50 G C 0.948 175.892 174.900 0.074 0.000 1.375 50 G CA -0.470 44.681 45.100 0.084 0.000 0.962 50 G HN 1.016 nan 8.290 nan 0.000 0.541 51 A N -0.844 122.052 122.820 0.126 0.000 2.032 51 A HA 0.039 4.359 4.320 -0.000 0.000 0.221 51 A C 2.459 180.044 177.584 0.002 0.000 1.165 51 A CA 2.561 54.646 52.037 0.080 0.000 0.645 51 A CB -0.921 18.149 19.000 0.116 0.000 0.807 51 A HN 1.337 nan 8.150 nan 0.000 0.453 52 G N 0.599 109.404 108.800 0.010 0.000 2.470 52 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.220 52 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.220 52 G C 1.381 176.269 174.900 -0.020 0.000 1.121 52 G CA 1.054 46.147 45.100 -0.012 0.000 0.766 52 G HN 0.962 nan 8.290 nan 0.000 0.553 53 I N -2.429 118.116 120.570 -0.042 0.000 3.428 53 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 53 I C 1.551 177.647 176.117 -0.035 0.000 1.287 53 I CA 0.815 62.056 61.300 -0.099 0.000 1.396 53 I CB 0.469 38.324 38.000 -0.240 0.000 1.062 53 I HN -0.066 nan 8.210 nan 0.000 0.471 54 S N 0.310 116.018 115.700 0.014 0.000 2.559 54 S HA 0.043 4.512 4.470 -0.000 0.000 0.226 54 S C 1.765 176.351 174.600 -0.024 0.000 1.000 54 S CA 0.553 58.786 58.200 0.055 0.000 0.948 54 S CB 0.047 63.289 63.200 0.069 0.000 0.870 54 S HN 0.705 nan 8.310 nan 0.000 0.497 55 T N 0.494 115.024 114.554 -0.041 0.000 2.867 55 T HA 0.057 4.406 4.350 -0.000 0.000 0.268 55 T C 1.841 176.511 174.700 -0.051 0.000 1.057 55 T CA 0.996 63.056 62.100 -0.066 0.000 1.136 55 T CB -0.382 68.457 68.868 -0.049 0.000 0.874 55 T HN 0.292 nan 8.240 nan 0.000 0.466 56 A N 1.701 124.505 122.820 -0.028 0.000 2.209 56 A HA 0.166 4.486 4.320 -0.000 0.000 0.212 56 A C 2.434 179.983 177.584 -0.058 0.000 1.158 56 A CA 1.233 53.245 52.037 -0.042 0.000 0.742 56 A CB -0.717 18.263 19.000 -0.034 0.000 0.790 56 A HN 0.712 nan 8.150 nan 0.000 0.472 57 S N -2.667 112.996 115.700 -0.062 0.000 2.540 57 S HA 0.421 4.891 4.470 -0.000 0.000 0.218 57 S C 1.239 175.792 174.600 -0.079 0.000 0.977 57 S CA 0.955 59.105 58.200 -0.084 0.000 0.918 57 S CB 0.036 63.167 63.200 -0.115 0.000 0.806 57 S HN 1.770 nan 8.310 nan 0.000 0.496 58 G N 1.064 109.812 108.800 -0.086 0.000 2.144 58 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.218 58 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.218 58 G C -0.147 174.649 174.900 -0.173 0.000 0.988 58 G CA -0.045 44.993 45.100 -0.103 0.000 0.659 58 G HN 0.562 nan 8.290 nan 0.000 0.522 59 I N 3.073 123.529 120.570 -0.191 0.000 2.321 59 I HA 0.321 4.490 4.170 -0.000 0.000 0.291 59 I C -1.597 174.264 176.117 -0.427 0.000 0.998 59 I CA -2.420 58.685 61.300 -0.325 0.000 1.227 59 I CB 1.587 39.540 38.000 -0.078 0.000 1.368 59 I HN -0.083 nan 8.210 nan 0.000 0.466 60 P HA 0.083 nan 4.420 nan 0.000 0.272 60 P C -1.090 175.899 177.300 -0.518 0.000 1.223 60 P CA -0.291 62.498 63.100 -0.518 0.000 0.784 60 P CB 0.737 32.087 31.700 -0.584 0.000 0.923 61 D N 0.780 120.953 120.400 -0.379 0.000 2.425 61 D HA 0.115 4.755 4.640 -0.000 0.000 0.274 61 D C 0.649 176.598 176.300 -0.586 0.000 1.242 61 D CA -0.037 53.725 54.000 -0.396 0.000 1.060 61 D CB -0.245 40.469 40.800 -0.144 0.000 1.112 61 D HN 0.256 nan 8.370 nan 0.000 0.561 62 F N -1.759 118.082 119.950 -0.182 0.000 2.453 62 F HA 0.324 4.851 4.527 -0.000 0.000 0.284 62 F C 2.201 177.952 175.800 -0.081 0.000 1.065 62 F CA -0.065 57.743 58.000 -0.321 0.000 1.411 62 F CB 0.273 38.992 39.000 -0.468 0.000 1.131 62 F HN -0.010 nan 8.300 nan 0.000 0.582 63 R N 0.026 120.643 120.500 0.194 0.000 2.543 63 R HA 0.266 4.605 4.340 -0.000 0.000 0.323 63 R C 0.819 177.181 176.300 0.102 0.000 1.002 63 R CA -0.128 56.088 56.100 0.193 0.000 1.106 63 R CB 0.486 30.919 30.300 0.221 0.000 1.280 63 R HN 0.177 nan 8.270 nan 0.000 0.549 64 G N 1.406 110.236 108.800 0.050 0.000 2.621 64 G HA2 0.118 4.078 3.960 -0.000 0.000 0.271 64 G HA3 0.118 4.078 3.960 -0.000 0.000 0.271 64 G C -1.732 173.184 174.900 0.026 0.000 1.236 64 G CA -1.092 44.015 45.100 0.012 0.000 0.958 64 G HN -0.181 nan 8.290 nan 0.000 0.512 65 P HA -0.114 nan 4.420 nan 0.000 0.216 65 P C 0.714 178.111 177.300 0.162 0.000 1.154 65 P CA 1.419 64.527 63.100 0.014 0.000 0.865 65 P CB 0.012 31.640 31.700 -0.120 0.000 0.789 66 H N -1.804 117.260 119.070 -0.011 0.000 2.472 66 H HA 0.342 4.898 4.556 -0.000 0.000 0.287 66 H C 1.034 176.319 175.328 -0.071 0.000 1.112 66 H CA -0.944 55.086 56.048 -0.031 0.000 1.021 66 H CB 0.088 29.825 29.762 -0.043 0.000 1.635 66 H HN 0.071 nan 8.280 nan 0.000 0.559 67 G N 0.340 109.172 108.800 0.053 0.000 2.614 67 G HA2 0.051 4.011 3.960 -0.000 0.000 0.239 67 G HA3 0.051 4.011 3.960 -0.000 0.000 0.239 67 G C 1.226 176.101 174.900 -0.041 0.000 1.240 67 G CA -0.398 44.678 45.100 -0.040 0.000 0.842 67 G HN 0.154 nan 8.290 nan 0.000 0.584 68 V N 0.990 120.783 119.914 -0.201 0.000 2.233 68 V HA -0.242 3.877 4.120 -0.000 0.000 0.247 68 V C 2.379 178.576 176.094 0.172 0.000 1.050 68 V CA 2.161 64.370 62.300 -0.153 0.000 1.010 68 V CB -0.981 30.574 31.823 -0.446 0.000 0.637 68 V HN 0.873 nan 8.190 nan 0.000 0.444 69 W N -0.006 121.444 121.300 0.249 0.000 2.358 69 W HA -0.184 4.475 4.660 -0.000 0.000 0.303 69 W C 2.661 179.262 176.519 0.136 0.000 1.208 69 W CA 0.844 58.318 57.345 0.215 0.000 1.274 69 W CB -0.923 28.687 29.460 0.250 0.000 1.138 69 W HN 0.179 nan 8.180 nan 0.000 0.515 70 T N 1.018 115.772 114.554 0.333 0.000 2.607 70 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 70 T C 1.808 176.606 174.700 0.163 0.000 1.049 70 T CA 1.782 64.005 62.100 0.206 0.000 1.162 70 T CB -0.480 68.481 68.868 0.156 0.000 0.863 70 T HN -0.063 nan 8.240 nan 0.000 0.424 71 M N 1.237 120.920 119.600 0.139 0.000 2.117 71 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 71 M C 2.847 179.215 176.300 0.114 0.000 1.065 71 M CA 1.880 57.236 55.300 0.093 0.000 1.114 71 M CB -1.673 30.956 32.600 0.048 0.000 1.361 71 M HN 0.548 nan 8.290 nan 0.000 0.408 72 E N 0.487 120.795 120.200 0.180 0.000 2.051 72 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 72 E C 1.874 178.552 176.600 0.129 0.000 0.991 72 E CA 1.707 58.216 56.400 0.182 0.000 0.799 72 E CB -0.971 28.904 29.700 0.290 0.000 0.748 72 E HN 0.732 nan 8.360 nan 0.000 0.449 73 E N -0.269 120.013 120.200 0.136 0.000 2.118 73 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 73 E C 2.107 178.746 176.600 0.065 0.000 0.992 73 E CA 1.081 57.534 56.400 0.088 0.000 0.804 73 E CB -0.037 29.724 29.700 0.101 0.000 0.741 73 E HN 0.463 nan 8.360 nan 0.000 0.458 74 R N -1.053 119.490 120.500 0.071 0.000 2.334 74 R HA 0.122 4.461 4.340 -0.000 0.000 0.220 74 R C 0.956 177.281 176.300 0.041 0.000 0.917 74 R CA 0.458 56.588 56.100 0.051 0.000 1.073 74 R CB 0.635 30.966 30.300 0.052 0.000 1.056 74 R HN 0.251 nan 8.270 nan 0.000 0.506 75 G N 1.528 110.357 108.800 0.048 0.000 2.198 75 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.260 75 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.260 75 G C -0.031 174.890 174.900 0.034 0.000 1.025 75 G CA 0.272 45.396 45.100 0.040 0.000 0.769 75 G HN 0.177 nan 8.290 nan 0.000 0.507 76 L N -0.942 120.302 121.223 0.035 0.000 2.260 76 L HA 0.934 5.273 4.340 -0.000 0.000 0.265 76 L C 0.623 177.510 176.870 0.029 0.000 1.015 76 L CA -0.809 54.040 54.840 0.016 0.000 0.826 76 L CB 1.807 43.858 42.059 -0.014 0.000 1.373 76 L HN 0.287 nan 8.230 nan 0.000 0.450 77 A N 0.543 123.369 122.820 0.011 0.000 2.337 77 A HA 0.836 5.155 4.320 -0.000 0.000 0.329 77 A C -2.515 175.070 177.584 0.002 0.000 1.146 77 A CA -1.438 50.617 52.037 0.029 0.000 0.800 77 A CB 0.517 19.538 19.000 0.035 0.000 1.220 77 A HN 0.422 nan 8.150 nan 0.000 0.472 78 P HA 0.404 nan 4.420 nan 0.000 0.274 78 P C -0.965 176.319 177.300 -0.027 0.000 1.246 78 P CA -0.307 62.767 63.100 -0.044 0.000 0.795 78 P CB 0.701 32.352 31.700 -0.083 0.000 1.006 79 K N 0.583 120.923 120.400 -0.100 0.000 2.345 79 K HA 0.520 4.840 4.320 -0.000 0.000 0.255 79 K C -1.665 174.841 176.600 -0.155 0.000 0.934 79 K CA -0.441 55.818 56.287 -0.048 0.000 0.801 79 K CB 0.523 32.998 32.500 -0.041 0.000 1.137 79 K HN 0.171 nan 8.250 nan 0.000 0.424 80 F N 2.744 122.631 119.950 -0.105 0.000 2.420 80 F HA 0.283 4.810 4.527 -0.000 0.000 0.342 80 F C 0.685 176.415 175.800 -0.117 0.000 1.113 80 F CA -0.315 57.597 58.000 -0.146 0.000 1.059 80 F CB 1.738 40.611 39.000 -0.210 0.000 1.128 80 F HN 0.623 nan 8.300 nan 0.000 0.475 81 D N 1.298 121.708 120.400 0.017 0.000 2.340 81 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 81 D C 0.550 176.849 176.300 -0.002 0.000 1.081 81 D CA 0.556 54.554 54.000 -0.003 0.000 0.842 81 D CB 0.804 41.585 40.800 -0.032 0.000 0.934 81 D HN 0.487 nan 8.370 nan 0.000 0.511 82 T N -0.612 113.950 114.554 0.015 0.000 2.749 82 T HA 0.280 4.630 4.350 -0.000 0.000 0.310 82 T C -0.937 173.712 174.700 -0.085 0.000 1.496 82 T CA -0.542 61.543 62.100 -0.024 0.000 1.006 82 T CB 1.591 70.439 68.868 -0.032 0.000 1.457 82 T HN 0.001 nan 8.240 nan 0.000 0.497 83 T N 0.229 114.714 114.554 -0.114 0.000 2.912 83 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 83 T C 0.931 175.529 174.700 -0.171 0.000 0.989 83 T CA -0.518 61.459 62.100 -0.206 0.000 0.995 83 T CB 0.542 69.361 68.868 -0.082 0.000 1.077 83 T HN 0.402 nan 8.240 nan 0.000 0.531 84 F N 0.459 120.427 119.950 0.031 0.000 2.234 84 F HA 0.115 4.642 4.527 -0.001 0.000 0.299 84 F C 2.471 178.465 175.800 0.323 0.000 1.087 84 F CA 0.935 59.024 58.000 0.148 0.000 1.340 84 F CB -0.722 38.311 39.000 0.055 0.000 1.031 84 F HN 0.593 nan 8.300 nan 0.000 0.500 85 E N -0.281 120.166 120.200 0.411 0.000 2.107 85 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 85 E C 2.211 178.948 176.600 0.229 0.000 0.982 85 E CA 1.429 58.064 56.400 0.391 0.000 0.809 85 E CB -0.326 29.540 29.700 0.275 0.000 0.756 85 E HN 0.307 nan 8.360 nan 0.000 0.459 86 S N -0.194 115.592 115.700 0.144 0.000 2.548 86 S HA 0.326 4.796 4.470 -0.000 0.000 0.215 86 S C 0.998 175.638 174.600 0.067 0.000 0.976 86 S CA -0.124 58.135 58.200 0.099 0.000 0.908 86 S CB 0.168 63.402 63.200 0.056 0.000 0.781 86 S HN 0.188 nan 8.310 nan 0.000 0.519 87 A N 2.450 125.302 122.820 0.053 0.000 2.477 87 A HA 0.546 4.866 4.320 -0.000 0.000 0.246 87 A C 0.448 177.941 177.584 -0.151 0.000 1.078 87 A CA -0.649 51.369 52.037 -0.031 0.000 0.770 87 A CB 0.064 19.066 19.000 0.002 0.000 1.011 87 A HN 0.744 nan 8.150 nan 0.000 0.494 88 R N 2.092 122.430 120.500 -0.271 0.000 2.589 88 R HA 0.684 5.024 4.340 -0.000 0.000 0.293 88 R C -3.178 172.697 176.300 -0.708 0.000 0.963 88 R CA -1.839 53.894 56.100 -0.612 0.000 0.905 88 R CB 0.357 30.414 30.300 -0.404 0.000 1.144 88 R HN 0.344 nan 8.270 nan 0.000 0.459 89 P HA -0.001 nan 4.420 nan 0.000 0.265 89 P C -0.299 176.725 177.300 -0.460 0.000 1.193 89 P CA 0.022 62.580 63.100 -0.904 0.000 0.765 89 P CB 0.701 31.846 31.700 -0.924 0.000 0.823 90 T N -0.276 114.194 114.554 -0.139 0.000 2.732 90 T HA 0.066 4.415 4.350 -0.000 0.000 0.287 90 T C 1.275 175.972 174.700 -0.005 0.000 0.993 90 T CA -0.212 61.885 62.100 -0.004 0.000 0.966 90 T CB 0.259 69.187 68.868 0.099 0.000 1.047 90 T HN 0.366 nan 8.240 nan 0.000 0.527 91 Q N -0.239 119.546 119.800 -0.024 0.000 2.181 91 Q HA -0.094 4.246 4.340 -0.000 0.000 0.205 91 Q C 2.522 178.500 176.000 -0.038 0.000 0.980 91 Q CA 1.931 57.715 55.803 -0.031 0.000 0.862 91 Q CB -0.555 28.160 28.738 -0.038 0.000 0.905 91 Q HN 0.796 nan 8.270 nan 0.000 0.429 92 T N -0.370 114.154 114.554 -0.051 0.000 2.737 92 T HA -0.149 4.200 4.350 -0.000 0.000 0.265 92 T C 1.271 175.889 174.700 -0.137 0.000 1.038 92 T CA 1.514 63.545 62.100 -0.115 0.000 1.144 92 T CB -0.284 68.495 68.868 -0.149 0.000 0.866 92 T HN 0.403 nan 8.240 nan 0.000 0.434 93 H N 0.539 119.539 119.070 -0.117 0.000 2.319 93 H HA 0.004 4.560 4.556 -0.000 0.000 0.299 93 H C 2.287 177.584 175.328 -0.052 0.000 1.092 93 H CA 1.436 57.425 56.048 -0.100 0.000 1.302 93 H CB -0.123 29.521 29.762 -0.196 0.000 1.373 93 H HN 0.146 nan 8.280 nan 0.000 0.497 94 M N -0.099 119.539 119.600 0.063 0.000 2.200 94 M HA 0.023 4.502 4.480 -0.000 0.000 0.265 94 M C 2.568 178.878 176.300 0.016 0.000 1.066 94 M CA 1.126 56.454 55.300 0.045 0.000 1.127 94 M CB -1.042 31.574 32.600 0.028 0.000 1.379 94 M HN 0.364 nan 8.290 nan 0.000 0.420 95 A N 0.346 123.146 122.820 -0.034 0.000 1.933 95 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 95 A C 2.313 179.832 177.584 -0.110 0.000 1.175 95 A CA 1.235 53.228 52.037 -0.074 0.000 0.628 95 A CB -0.906 18.029 19.000 -0.108 0.000 0.814 95 A HN 0.470 nan 8.150 nan 0.000 0.444 96 L N -0.664 120.473 121.223 -0.144 0.000 2.141 96 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 96 L C 2.454 179.380 176.870 0.093 0.000 1.094 96 L CA 0.688 55.417 54.840 -0.185 0.000 0.763 96 L CB -0.474 41.403 42.059 -0.302 0.000 0.908 96 L HN 0.236 nan 8.230 nan 0.000 0.437 97 V N -0.467 119.537 119.914 0.149 0.000 2.307 97 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 97 V C 2.479 178.583 176.094 0.017 0.000 1.045 97 V CA 1.858 64.248 62.300 0.151 0.000 1.024 97 V CB -0.378 31.532 31.823 0.144 0.000 0.651 97 V HN 0.422 nan 8.190 nan 0.000 0.449 98 Q N -0.104 119.700 119.800 0.007 0.000 2.084 98 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 98 Q C 2.014 178.003 176.000 -0.020 0.000 0.978 98 Q CA 1.788 57.584 55.803 -0.011 0.000 0.844 98 Q CB -0.463 28.270 28.738 -0.009 0.000 0.898 98 Q HN 0.618 nan 8.270 nan 0.000 0.426 99 L N 0.346 121.550 121.223 -0.030 0.000 2.046 99 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 99 L C 2.587 179.458 176.870 0.002 0.000 1.077 99 L CA 1.544 56.374 54.840 -0.017 0.000 0.747 99 L CB -0.566 41.456 42.059 -0.060 0.000 0.896 99 L HN 0.337 nan 8.230 nan 0.000 0.432 100 E N 0.803 120.992 120.200 -0.018 0.000 2.047 100 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 100 E C 2.299 178.838 176.600 -0.102 0.000 0.987 100 E CA 1.323 57.671 56.400 -0.087 0.000 0.799 100 E CB 0.011 29.515 29.700 -0.325 0.000 0.752 100 E HN 0.369 nan 8.360 nan 0.000 0.449 101 R N 0.081 120.521 120.500 -0.100 0.000 2.103 101 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 101 R C 2.375 178.654 176.300 -0.035 0.000 1.142 101 R CA 1.800 57.855 56.100 -0.075 0.000 0.960 101 R CB -0.381 29.886 30.300 -0.056 0.000 0.858 101 R HN 0.237 nan 8.270 nan 0.000 0.439 102 V N -3.031 116.875 119.914 -0.012 0.000 3.649 102 V HA 0.369 4.489 4.120 -0.000 0.000 0.275 102 V C 0.999 177.108 176.094 0.025 0.000 1.281 102 V CA 0.681 62.988 62.300 0.012 0.000 1.143 102 V CB 0.123 31.964 31.823 0.029 0.000 0.892 102 V HN 0.480 nan 8.190 nan 0.000 0.441 103 G N 0.770 109.580 108.800 0.017 0.000 2.157 103 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.248 103 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.248 103 G C 0.413 175.349 174.900 0.059 0.000 0.979 103 G CA 0.464 45.583 45.100 0.032 0.000 0.650 103 G HN 0.547 nan 8.290 nan 0.000 0.529 104 L N -0.495 120.769 121.223 0.068 0.000 2.591 104 L HA 0.492 4.832 4.340 -0.000 0.000 0.228 104 L C 0.977 177.931 176.870 0.139 0.000 1.133 104 L CA 0.277 55.174 54.840 0.095 0.000 0.880 104 L CB 0.401 42.510 42.059 0.084 0.000 1.033 104 L HN 0.347 nan 8.230 nan 0.000 0.450 105 L N -0.588 120.716 121.223 0.135 0.000 2.404 105 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 105 L C 0.736 177.701 176.870 0.159 0.000 0.980 105 L CA -0.496 54.467 54.840 0.204 0.000 0.836 105 L CB 1.633 43.812 42.059 0.199 0.000 1.238 105 L HN -0.141 nan 8.230 nan 0.000 0.408 106 R N 4.050 124.653 120.500 0.173 0.000 2.066 106 R HA 0.250 4.590 4.340 -0.000 0.000 0.224 106 R C -0.646 175.820 176.300 0.277 0.000 1.122 106 R CA 1.443 57.647 56.100 0.174 0.000 0.974 106 R CB 0.109 30.493 30.300 0.140 0.000 0.871 106 R HN 0.522 nan 8.270 nan 0.000 0.435 107 F N -1.368 118.632 119.950 0.084 0.000 2.645 107 F HA 0.479 5.005 4.527 -0.000 0.000 0.310 107 F C -1.882 173.938 175.800 0.034 0.000 1.102 107 F CA -1.386 56.656 58.000 0.069 0.000 0.952 107 F CB 1.613 40.619 39.000 0.009 0.000 1.326 107 F HN -0.148 nan 8.300 nan 0.000 0.456 108 L N 4.526 125.509 121.223 -0.401 0.000 2.372 108 L HA 0.743 5.083 4.340 -0.000 0.000 0.274 108 L C -1.778 174.862 176.870 -0.383 0.000 0.988 108 L CA -0.604 53.984 54.840 -0.419 0.000 0.833 108 L CB 1.618 43.169 42.059 -0.846 0.000 1.236 108 L HN 0.325 nan 8.230 nan 0.000 0.410 109 V N 3.955 123.754 119.914 -0.191 0.000 2.347 109 V HA 0.672 4.792 4.120 -0.000 0.000 0.280 109 V C 0.117 176.164 176.094 -0.079 0.000 1.021 109 V CA -0.297 61.977 62.300 -0.044 0.000 0.847 109 V CB 1.156 33.025 31.823 0.075 0.000 0.990 109 V HN 0.843 nan 8.190 nan 0.000 0.444 110 S N 2.947 118.597 115.700 -0.084 0.000 2.542 110 S HA 0.469 4.939 4.470 -0.000 0.000 0.293 110 S C 0.249 174.788 174.600 -0.102 0.000 1.089 110 S CA -0.542 57.631 58.200 -0.045 0.000 0.961 110 S CB 2.139 65.360 63.200 0.035 0.000 1.062 110 S HN 0.785 nan 8.310 nan 0.000 0.483 111 Q N 1.429 121.155 119.800 -0.124 0.000 2.247 111 Q HA 0.239 4.578 4.340 -0.000 0.000 0.211 111 Q C -0.555 175.419 176.000 -0.044 0.000 0.861 111 Q CA -0.132 55.466 55.803 -0.342 0.000 0.949 111 Q CB 0.270 28.851 28.738 -0.262 0.000 1.115 111 Q HN 0.488 nan 8.270 nan 0.000 0.507 112 N N 0.810 119.541 118.700 0.051 0.000 2.488 112 N HA 0.002 4.742 4.740 -0.000 0.000 0.274 112 N C 0.677 176.247 175.510 0.101 0.000 1.111 112 N CA 0.005 53.124 53.050 0.116 0.000 0.974 112 N CB 1.697 40.239 38.487 0.093 0.000 1.089 112 N HN -0.012 nan 8.380 nan 0.000 0.465 113 V N -1.241 118.736 119.914 0.106 0.000 3.650 113 V HA 0.052 4.172 4.120 -0.000 0.000 0.271 113 V C 0.959 177.043 176.094 -0.016 0.000 1.281 113 V CA 0.333 62.658 62.300 0.042 0.000 1.120 113 V CB -0.425 31.404 31.823 0.011 0.000 0.856 113 V HN 0.505 nan 8.190 nan 0.000 0.443 114 D N 1.711 122.133 120.400 0.036 0.000 2.384 114 D HA 0.066 4.706 4.640 -0.000 0.000 0.222 114 D C 1.830 178.267 176.300 0.227 0.000 0.976 114 D CA 1.007 55.063 54.000 0.094 0.000 0.915 114 D CB -0.634 40.306 40.800 0.234 0.000 0.896 114 D HN 0.835 nan 8.370 nan 0.000 0.523 115 G N 0.032 108.933 108.800 0.168 0.000 2.175 115 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.265 115 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.265 115 G C 0.956 175.825 174.900 -0.052 0.000 0.979 115 G CA 0.656 45.839 45.100 0.138 0.000 0.663 115 G HN 0.459 nan 8.290 nan 0.000 0.533 116 L N -0.705 120.457 121.223 -0.102 0.000 2.141 116 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 116 L C 2.688 179.426 176.870 -0.219 0.000 1.094 116 L CA 1.226 55.883 54.840 -0.305 0.000 0.763 116 L CB -0.381 41.315 42.059 -0.604 0.000 0.908 116 L HN 0.293 nan 8.230 nan 0.000 0.437 117 H N -0.823 118.251 119.070 0.006 0.000 2.326 117 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 117 H C 2.404 177.760 175.328 0.047 0.000 1.081 117 H CA 1.562 57.619 56.048 0.015 0.000 1.334 117 H CB -0.160 29.529 29.762 -0.121 0.000 1.385 117 H HN 0.109 nan 8.280 nan 0.000 0.504 118 V N 1.052 121.054 119.914 0.147 0.000 2.261 118 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 118 V C 2.495 178.638 176.094 0.081 0.000 1.047 118 V CA 1.770 64.135 62.300 0.108 0.000 1.015 118 V CB -0.351 31.509 31.823 0.061 0.000 0.642 118 V HN 0.307 nan 8.190 nan 0.000 0.446 119 R N 0.793 121.300 120.500 0.011 0.000 2.193 119 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 119 R C 2.387 178.867 176.300 0.299 0.000 1.110 119 R CA 1.432 57.569 56.100 0.062 0.000 0.988 119 R CB -0.422 29.831 30.300 -0.078 0.000 0.871 119 R HN 0.702 nan 8.270 nan 0.000 0.458 120 S N -0.947 114.857 115.700 0.175 0.000 2.522 120 S HA 0.052 4.522 4.470 -0.000 0.000 0.227 120 S C 1.419 176.204 174.600 0.309 0.000 0.986 120 S CA 0.566 58.903 58.200 0.228 0.000 0.929 120 S CB 0.460 63.697 63.200 0.062 0.000 0.769 120 S HN 0.486 nan 8.310 nan 0.000 0.529 121 G N 0.273 109.209 108.800 0.228 0.000 2.144 121 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 121 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 121 G C -0.207 174.759 174.900 0.111 0.000 0.988 121 G CA -0.170 45.015 45.100 0.141 0.000 0.659 121 G HN 0.551 nan 8.290 nan 0.000 0.522 122 F N 3.471 123.440 119.950 0.032 0.000 2.495 122 F HA 0.499 5.026 4.527 -0.000 0.000 0.365 122 F C -1.269 174.505 175.800 -0.043 0.000 1.090 122 F CA -1.886 56.104 58.000 -0.017 0.000 1.235 122 F CB 0.827 39.810 39.000 -0.029 0.000 1.119 122 F HN 0.001 nan 8.300 nan 0.000 0.562 123 P HA 0.049 nan 4.420 nan 0.000 0.267 123 P C -0.094 177.186 177.300 -0.033 0.000 1.209 123 P CA 0.142 63.112 63.100 -0.216 0.000 0.763 123 P CB 0.657 32.165 31.700 -0.320 0.000 0.816 124 R N 2.503 123.016 120.500 0.022 0.000 2.152 124 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 124 R C 1.386 177.700 176.300 0.024 0.000 1.117 124 R CA 1.705 57.833 56.100 0.047 0.000 0.981 124 R CB -0.378 29.944 30.300 0.037 0.000 0.870 124 R HN 0.587 nan 8.270 nan 0.000 0.451 125 D N 0.314 120.719 120.400 0.008 0.000 2.378 125 D HA -0.116 4.524 4.640 -0.000 0.000 0.227 125 D C 0.784 177.121 176.300 0.061 0.000 1.012 125 D CA 0.848 54.874 54.000 0.043 0.000 0.905 125 D CB 0.037 40.856 40.800 0.032 0.000 0.895 125 D HN 0.130 nan 8.370 nan 0.000 0.532 126 K N -0.535 119.824 120.400 -0.068 0.000 2.506 126 K HA 0.229 4.549 4.320 -0.000 0.000 0.204 126 K C -0.480 175.671 176.600 -0.749 0.000 1.045 126 K CA -0.481 55.641 56.287 -0.275 0.000 1.074 126 K CB 1.026 33.452 32.500 -0.124 0.000 0.842 126 K HN 0.037 nan 8.250 nan 0.000 0.514 127 L N 0.504 121.435 121.223 -0.487 0.000 2.385 127 L HA 0.571 4.911 4.340 -0.000 0.000 0.273 127 L C -1.541 175.193 176.870 -0.227 0.000 0.990 127 L CA -0.615 53.957 54.840 -0.447 0.000 0.821 127 L CB 1.756 43.733 42.059 -0.138 0.000 1.279 127 L HN -0.002 nan 8.230 nan 0.000 0.412 128 A N 4.206 126.946 122.820 -0.133 0.000 2.273 128 A HA 0.628 4.947 4.320 -0.000 0.000 0.315 128 A C -0.500 177.094 177.584 0.016 0.000 1.256 128 A CA -0.481 51.620 52.037 0.106 0.000 0.851 128 A CB 0.308 19.500 19.000 0.321 0.000 1.172 128 A HN 0.739 nan 8.150 nan 0.000 0.508 129 E N 3.964 124.181 120.200 0.029 0.000 2.373 129 E HA 0.190 4.540 4.350 -0.000 0.000 0.233 129 E C 0.389 177.006 176.600 0.029 0.000 1.035 129 E CA -0.258 56.155 56.400 0.020 0.000 0.930 129 E CB 0.468 30.194 29.700 0.044 0.000 1.278 129 E HN 0.747 nan 8.360 nan 0.000 0.452 130 L N 0.148 121.365 121.223 -0.010 0.000 2.129 130 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 130 L C 1.619 178.581 176.870 0.153 0.000 1.087 130 L CA 1.517 56.371 54.840 0.024 0.000 0.757 130 L CB -0.511 41.514 42.059 -0.057 0.000 0.896 130 L HN 0.554 nan 8.230 nan 0.000 0.434 131 H N -1.185 117.894 119.070 0.016 0.000 2.586 131 H HA 0.330 4.886 4.556 -0.000 0.000 0.273 131 H C 1.058 176.375 175.328 -0.018 0.000 0.997 131 H CA -0.080 55.957 56.048 -0.019 0.000 1.177 131 H CB 0.632 30.366 29.762 -0.046 0.000 1.471 131 H HN 0.391 nan 8.280 nan 0.000 0.538 132 G N 1.246 110.112 108.800 0.110 0.000 2.498 132 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.651 132 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.651 132 G C -1.465 173.472 174.900 0.061 0.000 1.284 132 G CA -0.669 44.471 45.100 0.067 0.000 0.950 132 G HN 0.322 nan 8.290 nan 0.000 0.511 133 N N -0.459 118.273 118.700 0.053 0.000 2.454 133 N HA 0.400 5.140 4.740 -0.000 0.000 0.291 133 N C 1.224 176.760 175.510 0.042 0.000 1.079 133 N CA -0.656 52.439 53.050 0.075 0.000 0.893 133 N CB 1.585 40.141 38.487 0.116 0.000 1.512 133 N HN 0.544 nan 8.380 nan 0.000 0.497 134 M N 2.003 121.581 119.600 -0.037 0.000 2.446 134 M HA -0.012 4.468 4.480 -0.000 0.000 0.263 134 M C 0.348 176.490 176.300 -0.265 0.000 1.066 134 M CA 1.528 56.692 55.300 -0.226 0.000 1.087 134 M CB -0.096 32.203 32.600 -0.502 0.000 1.406 134 M HN 0.453 nan 8.290 nan 0.000 0.459 135 F N -1.314 118.615 119.950 -0.034 0.000 2.749 135 F HA 0.129 4.655 4.527 -0.000 0.000 0.300 135 F C 0.530 176.349 175.800 0.030 0.000 1.103 135 F CA -0.219 57.785 58.000 0.006 0.000 1.342 135 F CB 0.310 39.326 39.000 0.026 0.000 1.098 135 F HN -0.288 nan 8.300 nan 0.000 0.586 136 V N 2.029 122.046 119.914 0.173 0.000 2.398 136 V HA 0.249 4.368 4.120 -0.000 0.000 0.286 136 V C -0.185 175.971 176.094 0.103 0.000 1.026 136 V CA -0.885 61.500 62.300 0.142 0.000 0.868 136 V CB 1.238 33.136 31.823 0.124 0.000 0.982 136 V HN 0.189 nan 8.190 nan 0.000 0.443 137 E N 3.636 123.916 120.200 0.133 0.000 2.238 137 E HA 0.730 5.080 4.350 -0.000 0.000 0.267 137 E C -0.961 175.748 176.600 0.182 0.000 0.887 137 E CA -0.884 55.584 56.400 0.112 0.000 0.769 137 E CB 2.899 32.634 29.700 0.058 0.000 1.187 137 E HN 0.636 nan 8.360 nan 0.000 0.416 138 E N 1.762 122.043 120.200 0.136 0.000 2.238 138 E HA 0.269 4.618 4.350 -0.000 0.000 0.267 138 E C -1.309 175.370 176.600 0.132 0.000 0.887 138 E CA -1.011 55.477 56.400 0.147 0.000 0.769 138 E CB 1.990 31.744 29.700 0.090 0.000 1.187 138 E HN 0.686 nan 8.360 nan 0.000 0.416 139 C N 3.952 123.350 119.300 0.164 0.000 2.629 139 C HA 0.433 4.893 4.460 -0.000 0.000 0.410 139 C C 1.682 176.717 174.990 0.076 0.000 1.339 139 C CA 0.259 59.352 59.018 0.125 0.000 1.810 139 C CB -0.672 27.167 27.740 0.164 0.000 2.549 139 C HN 0.874 nan 8.230 nan 0.000 0.589 140 A N 4.576 127.428 122.820 0.053 0.000 1.972 140 A HA 0.051 4.370 4.320 -0.000 0.000 0.219 140 A C 2.178 179.783 177.584 0.036 0.000 1.169 140 A CA 2.314 54.374 52.037 0.038 0.000 0.635 140 A CB -0.577 18.439 19.000 0.028 0.000 0.810 140 A HN 1.107 nan 8.150 nan 0.000 0.446 141 K N -0.684 119.739 120.400 0.039 0.000 2.029 141 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 141 K C 2.142 178.763 176.600 0.035 0.000 1.042 141 K CA 1.523 57.830 56.287 0.034 0.000 0.949 141 K CB -1.672 30.848 32.500 0.032 0.000 0.740 141 K HN 1.127 nan 8.250 nan 0.000 0.442 142 C N -0.891 118.435 119.300 0.044 0.000 2.799 142 C HA 0.475 4.935 4.460 -0.000 0.000 0.267 142 C C 1.127 176.138 174.990 0.035 0.000 1.257 142 C CA 0.353 59.394 59.018 0.038 0.000 1.702 142 C CB -0.589 27.174 27.740 0.040 0.000 1.934 142 C HN 0.655 nan 8.230 nan 0.000 0.594 143 K N 0.735 121.163 120.400 0.046 0.000 3.500 143 K HA -0.161 4.159 4.320 -0.000 0.000 0.313 143 K C 0.228 176.848 176.600 0.033 0.000 1.338 143 K CA 1.199 57.511 56.287 0.042 0.000 0.963 143 K CB -2.551 29.967 32.500 0.031 0.000 1.267 143 K HN 0.849 nan 8.250 nan 0.000 0.448 144 T N -0.124 114.446 114.554 0.027 0.000 2.888 144 T HA 0.215 4.564 4.350 -0.000 0.000 0.301 144 T C 0.287 174.951 174.700 -0.059 0.000 1.001 144 T CA -0.318 61.750 62.100 -0.053 0.000 1.147 144 T CB 1.317 70.119 68.868 -0.110 0.000 0.931 144 T HN 0.129 nan 8.240 nan 0.000 0.541 145 Q N 1.697 121.423 119.800 -0.123 0.000 2.222 145 Q HA 0.423 4.763 4.340 -0.000 0.000 0.252 145 Q C -1.315 174.558 176.000 -0.212 0.000 0.926 145 Q CA -0.696 55.081 55.803 -0.044 0.000 0.899 145 Q CB 1.343 30.084 28.738 0.006 0.000 1.250 145 Q HN 0.754 nan 8.270 nan 0.000 0.441 146 Y N 0.034 120.357 120.300 0.038 0.000 2.338 146 Y HA 0.312 4.862 4.550 -0.001 0.000 0.333 146 Y C -0.561 175.373 175.900 0.057 0.000 0.968 146 Y CA -0.886 57.238 58.100 0.041 0.000 1.123 146 Y CB 1.507 39.988 38.460 0.036 0.000 1.165 146 Y HN 0.275 nan 8.280 nan 0.000 0.452 147 V N 5.663 125.677 119.914 0.167 0.000 2.334 147 V HA 0.414 4.534 4.120 -0.000 0.000 0.267 147 V C 0.094 176.287 176.094 0.166 0.000 1.040 147 V CA -0.901 61.489 62.300 0.149 0.000 0.866 147 V CB 0.109 31.985 31.823 0.089 0.000 1.019 147 V HN 0.617 nan 8.190 nan 0.000 0.468 148 R N 2.997 123.623 120.500 0.210 0.000 2.528 148 R HA 0.272 4.612 4.340 -0.000 0.000 0.271 148 R C 0.838 177.293 176.300 0.258 0.000 1.056 148 R CA -0.641 55.580 56.100 0.202 0.000 1.117 148 R CB 0.916 31.317 30.300 0.168 0.000 1.085 148 R HN 0.798 nan 8.270 nan 0.000 0.530 149 D N -1.167 119.351 120.400 0.198 0.000 2.347 149 D HA -0.070 4.569 4.640 -0.000 0.000 0.215 149 D C 0.139 176.639 176.300 0.333 0.000 0.976 149 D CA 0.393 54.509 54.000 0.194 0.000 0.884 149 D CB 0.090 40.955 40.800 0.107 0.000 0.915 149 D HN 0.502 nan 8.370 nan 0.000 0.526 150 T N -1.875 112.870 114.554 0.317 0.000 2.907 150 T HA 0.537 4.887 4.350 -0.000 0.000 0.292 150 T C 0.246 174.940 174.700 -0.011 0.000 1.043 150 T CA -0.800 61.426 62.100 0.210 0.000 1.003 150 T CB 2.129 71.052 68.868 0.091 0.000 1.084 150 T HN 0.141 nan 8.240 nan 0.000 0.483 151 V N 0.531 120.235 119.914 -0.350 0.000 2.673 151 V HA 0.385 4.505 4.120 -0.000 0.000 0.303 151 V C 0.405 176.349 176.094 -0.250 0.000 1.046 151 V CA -0.755 61.197 62.300 -0.581 0.000 1.126 151 V CB 0.048 31.526 31.823 -0.575 0.000 0.934 151 V HN 0.770 nan 8.190 nan 0.000 0.487 152 V N 5.767 125.552 119.914 -0.214 0.000 2.479 152 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 152 V C 1.807 177.836 176.094 -0.110 0.000 1.031 152 V CA 0.996 63.230 62.300 -0.109 0.000 1.038 152 V CB 0.583 32.366 31.823 -0.068 0.000 0.981 152 V HN 1.221 nan 8.190 nan 0.000 0.478 153 G N 4.272 113.026 108.800 -0.075 0.000 2.564 153 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.216 153 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.216 153 G C 0.673 175.543 174.900 -0.049 0.000 1.124 153 G CA 0.953 46.017 45.100 -0.060 0.000 0.764 153 G HN 0.759 nan 8.290 nan 0.000 0.550 154 T N -2.992 111.533 114.554 -0.049 0.000 2.930 154 T HA 0.769 5.119 4.350 -0.000 0.000 0.290 154 T C -0.587 174.089 174.700 -0.040 0.000 1.052 154 T CA -0.961 61.119 62.100 -0.034 0.000 1.017 154 T CB 2.479 71.333 68.868 -0.023 0.000 1.137 154 T HN -0.055 nan 8.240 nan 0.000 0.511 155 M N 0.588 120.172 119.600 -0.026 0.000 2.501 155 M HA 0.594 5.074 4.480 -0.000 0.000 0.293 155 M C 0.580 176.871 176.300 -0.015 0.000 1.192 155 M CA -0.390 54.894 55.300 -0.028 0.000 0.886 155 M CB 2.519 35.104 32.600 -0.025 0.000 1.710 155 M HN 1.264 nan 8.290 nan 0.000 0.457 156 G N 1.544 110.332 108.800 -0.021 0.000 2.131 156 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.201 156 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.201 156 G C 0.105 175.003 174.900 -0.004 0.000 1.000 156 G CA -0.143 44.949 45.100 -0.013 0.000 0.680 156 G HN 0.890 nan 8.290 nan 0.000 0.514 157 L N -1.984 119.236 121.223 -0.005 0.000 3.717 157 L HA -0.185 4.155 4.340 -0.000 0.000 0.411 157 L C 0.954 177.827 176.870 0.006 0.000 1.233 157 L CA 1.505 56.348 54.840 0.004 0.000 0.917 157 L CB -1.532 40.533 42.059 0.009 0.000 1.902 157 L HN 0.527 nan 8.230 nan 0.000 0.894 158 K N 0.459 120.860 120.400 0.001 0.000 2.090 158 K HA 0.760 5.080 4.320 -0.000 0.000 0.249 158 K C 0.682 177.281 176.600 -0.002 0.000 0.995 158 K CA -0.096 56.191 56.287 0.001 0.000 0.914 158 K CB 1.100 33.600 32.500 -0.000 0.000 1.057 158 K HN 0.215 nan 8.250 nan 0.000 0.462 159 A N 1.027 123.845 122.820 -0.002 0.000 2.488 159 A HA 0.028 4.348 4.320 -0.000 0.000 0.249 159 A C 1.195 178.771 177.584 -0.013 0.000 1.083 159 A CA 0.124 52.157 52.037 -0.007 0.000 0.768 159 A CB -0.134 18.863 19.000 -0.006 0.000 1.017 159 A HN 0.885 nan 8.150 nan 0.000 0.496 160 T N -0.112 114.430 114.554 -0.020 0.000 2.978 160 T HA 0.375 4.725 4.350 -0.000 0.000 0.262 160 T C 1.371 176.053 174.700 -0.030 0.000 1.063 160 T CA 1.296 63.379 62.100 -0.028 0.000 1.140 160 T CB 0.027 68.874 68.868 -0.035 0.000 0.886 160 T HN 2.254 nan 8.240 nan 0.000 0.470 161 G N 0.869 109.650 108.800 -0.032 0.000 2.296 161 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.188 161 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.188 161 G C 0.168 175.043 174.900 -0.042 0.000 1.000 161 G CA -0.378 44.703 45.100 -0.031 0.000 0.672 161 G HN 0.660 nan 8.290 nan 0.000 0.483 162 R N -0.228 120.235 120.500 -0.061 0.000 2.643 162 R HA 0.817 5.157 4.340 -0.000 0.000 0.272 162 R C -0.040 176.203 176.300 -0.095 0.000 0.995 162 R CA -0.573 55.475 56.100 -0.087 0.000 1.032 162 R CB 1.157 31.381 30.300 -0.127 0.000 1.126 162 R HN 0.185 nan 8.270 nan 0.000 0.505 163 L N 0.300 121.463 121.223 -0.100 0.000 2.322 163 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 163 L C 0.001 176.800 176.870 -0.119 0.000 1.012 163 L CA -1.080 53.712 54.840 -0.080 0.000 0.815 163 L CB 1.846 43.880 42.059 -0.042 0.000 1.295 163 L HN 0.647 nan 8.230 nan 0.000 0.438 164 C N 0.792 120.060 119.300 -0.054 0.000 2.676 164 C HA 0.196 4.656 4.460 -0.000 0.000 0.416 164 C C 1.701 176.721 174.990 0.051 0.000 1.299 164 C CA 0.358 59.388 59.018 0.019 0.000 2.048 164 C CB 0.103 27.913 27.740 0.117 0.000 2.713 164 C HN 0.957 nan 8.230 nan 0.000 0.624 165 T N 1.710 116.355 114.554 0.152 0.000 3.040 165 T HA 0.347 4.697 4.350 -0.000 0.000 0.266 165 T C 0.418 175.201 174.700 0.139 0.000 1.005 165 T CA 0.602 62.779 62.100 0.127 0.000 0.906 165 T CB -0.809 68.132 68.868 0.123 0.000 1.082 165 T HN 0.984 nan 8.240 nan 0.000 0.531 176 R N 0.280 120.797 120.500 0.029 0.000 3.946 176 R HA -0.041 4.299 4.340 -0.000 0.000 0.329 176 R C 0.971 177.279 176.300 0.013 0.000 1.209 176 R CA 2.301 58.410 56.100 0.015 0.000 0.909 176 R CB -3.092 27.213 30.300 0.009 0.000 1.355 176 R HN 2.414 nan 8.270 nan 0.000 0.539 177 G N -0.621 108.194 108.800 0.026 0.000 2.614 177 G HA2 0.368 4.327 3.960 -0.000 0.000 0.239 177 G HA3 0.368 4.327 3.960 -0.000 0.000 0.239 177 G C 0.035 174.944 174.900 0.015 0.000 1.240 177 G CA 0.178 45.294 45.100 0.026 0.000 0.842 177 G HN 0.786 nan 8.290 nan 0.000 0.584 178 E N 0.316 120.523 120.200 0.012 0.000 2.324 178 E HA 0.130 4.480 4.350 -0.000 0.000 0.271 178 E C -0.004 176.600 176.600 0.006 0.000 1.028 178 E CA -0.231 56.170 56.400 0.002 0.000 0.890 178 E CB 0.324 30.026 29.700 0.005 0.000 1.004 178 E HN 0.244 nan 8.360 nan 0.000 0.431 179 L N 5.617 126.829 121.223 -0.018 0.000 2.276 179 L HA 0.425 4.765 4.340 -0.000 0.000 0.286 179 L C 0.453 177.320 176.870 -0.005 0.000 1.061 179 L CA -0.306 54.524 54.840 -0.016 0.000 0.807 179 L CB 0.920 42.925 42.059 -0.091 0.000 1.177 179 L HN 0.471 nan 8.230 nan 0.000 0.429 180 R N 0.852 121.363 120.500 0.018 0.000 2.803 180 R HA 0.332 4.672 4.340 -0.000 0.000 0.276 180 R C -0.900 175.412 176.300 0.020 0.000 0.978 180 R CA -1.001 55.107 56.100 0.014 0.000 0.939 180 R CB 2.046 32.356 30.300 0.018 0.000 1.179 180 R HN 0.713 nan 8.270 nan 0.000 0.472 181 D N -0.750 119.654 120.400 0.007 0.000 2.363 181 D HA -0.032 4.608 4.640 -0.000 0.000 0.240 181 D C 0.739 177.048 176.300 0.014 0.000 1.236 181 D CA -0.269 53.734 54.000 0.004 0.000 0.927 181 D CB 0.675 41.464 40.800 -0.018 0.000 1.150 181 D HN 0.585 nan 8.370 nan 0.000 0.458 182 T N -2.499 112.064 114.554 0.016 0.000 3.085 182 T HA 0.201 4.550 4.350 -0.000 0.000 0.264 182 T C 0.596 175.304 174.700 0.012 0.000 1.019 182 T CA -0.569 61.546 62.100 0.025 0.000 0.910 182 T CB -0.087 68.807 68.868 0.044 0.000 1.059 182 T HN 0.282 nan 8.240 nan 0.000 0.542 183 I N 3.379 123.942 120.570 -0.011 0.000 2.505 183 I HA 0.260 4.429 4.170 -0.000 0.000 0.287 183 I C 0.516 176.609 176.117 -0.039 0.000 1.104 183 I CA -1.335 59.947 61.300 -0.029 0.000 1.387 183 I CB -0.135 37.833 38.000 -0.053 0.000 1.404 183 I HN 0.324 nan 8.210 nan 0.000 0.528 184 L N 5.678 126.870 121.223 -0.051 0.000 2.380 184 L HA 0.191 4.531 4.340 -0.000 0.000 0.273 184 L C 0.680 177.460 176.870 -0.149 0.000 1.138 184 L CA -0.109 54.685 54.840 -0.077 0.000 0.832 184 L CB 0.548 42.559 42.059 -0.080 0.000 1.124 184 L HN 0.521 nan 8.230 nan 0.000 0.454 185 D N 1.325 121.658 120.400 -0.113 0.000 2.466 185 D HA 0.080 4.720 4.640 -0.000 0.000 0.262 185 D C 0.634 176.847 176.300 -0.145 0.000 1.177 185 D CA -0.343 53.573 54.000 -0.140 0.000 1.035 185 D CB 0.869 41.658 40.800 -0.018 0.000 1.105 185 D HN 0.332 nan 8.370 nan 0.000 0.551 186 W N -0.156 121.117 121.300 -0.044 0.000 2.325 186 W HA -0.128 4.532 4.660 -0.000 0.000 0.299 186 W C 2.341 178.824 176.519 -0.059 0.000 1.215 186 W CA 1.656 58.958 57.345 -0.071 0.000 1.244 186 W CB -0.234 29.174 29.460 -0.086 0.000 1.140 186 W HN 0.622 nan 8.180 nan 0.000 0.523 187 E N 0.104 120.406 120.200 0.171 0.000 2.474 187 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 187 E C 0.243 176.874 176.600 0.052 0.000 1.041 187 E CA 0.585 57.042 56.400 0.095 0.000 0.874 187 E CB -0.463 29.282 29.700 0.074 0.000 0.914 187 E HN 0.107 nan 8.360 nan 0.000 0.498 188 D N 1.147 121.565 120.400 0.030 0.000 2.345 188 D HA 0.221 4.860 4.640 -0.000 0.000 0.247 188 D C 0.320 176.627 176.300 0.012 0.000 1.108 188 D CA 0.240 54.247 54.000 0.013 0.000 0.894 188 D CB 1.617 42.415 40.800 -0.003 0.000 1.203 188 D HN 0.373 nan 8.370 nan 0.000 0.430 189 S N 1.246 116.959 115.700 0.021 0.000 2.586 189 S HA 0.326 4.796 4.470 -0.000 0.000 0.274 189 S C 0.170 174.791 174.600 0.034 0.000 1.281 189 S CA -0.950 57.266 58.200 0.027 0.000 1.035 189 S CB 0.926 64.142 63.200 0.028 0.000 0.962 189 S HN 0.235 nan 8.310 nan 0.000 0.512 190 L N 3.192 124.445 121.223 0.049 0.000 2.485 190 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 190 L C -1.755 175.150 176.870 0.057 0.000 1.207 190 L CA -1.140 53.742 54.840 0.070 0.000 0.855 190 L CB -0.512 41.602 42.059 0.091 0.000 1.114 190 L HN 0.577 nan 8.230 nan 0.000 0.485 191 P HA 0.001 nan 4.420 nan 0.000 0.263 191 P C -0.182 177.147 177.300 0.049 0.000 1.195 191 P CA -0.126 63.005 63.100 0.052 0.000 0.762 191 P CB 0.613 32.347 31.700 0.057 0.000 0.799 192 D N 3.696 124.119 120.400 0.039 0.000 2.106 192 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 192 D C 2.283 178.602 176.300 0.032 0.000 0.997 192 D CA 2.226 56.245 54.000 0.032 0.000 0.834 192 D CB -0.502 40.313 40.800 0.025 0.000 0.956 192 D HN 0.435 nan 8.370 nan 0.000 0.448 193 R N 1.371 121.893 120.500 0.037 0.000 2.080 193 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 193 R C 2.055 178.389 176.300 0.057 0.000 1.137 193 R CA 2.354 58.479 56.100 0.041 0.000 0.943 193 R CB -1.675 28.651 30.300 0.044 0.000 0.846 193 R HN 0.282 nan 8.270 nan 0.000 0.431 194 D N -0.029 120.414 120.400 0.072 0.000 2.117 194 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 194 D C 1.908 178.261 176.300 0.089 0.000 0.987 194 D CA 1.426 55.487 54.000 0.102 0.000 0.829 194 D CB -0.080 40.776 40.800 0.094 0.000 0.961 194 D HN 0.283 nan 8.370 nan 0.000 0.460 195 L N 0.589 121.848 121.223 0.060 0.000 2.027 195 L HA 0.029 4.368 4.340 -0.000 0.000 0.206 195 L C 2.024 178.901 176.870 0.010 0.000 1.074 195 L CA 1.554 56.421 54.840 0.045 0.000 0.745 195 L CB -0.795 41.291 42.059 0.045 0.000 0.898 195 L HN 0.017 nan 8.230 nan 0.000 0.433 196 A N -0.537 122.284 122.820 0.001 0.000 1.902 196 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 196 A C 2.259 179.798 177.584 -0.075 0.000 1.181 196 A CA 2.059 54.080 52.037 -0.026 0.000 0.623 196 A CB -0.900 18.092 19.000 -0.014 0.000 0.818 196 A HN 0.503 nan 8.150 nan 0.000 0.443 197 L N -0.977 120.196 121.223 -0.084 0.000 2.093 197 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 197 L C 3.055 179.635 176.870 -0.484 0.000 1.085 197 L CA 0.956 55.659 54.840 -0.228 0.000 0.755 197 L CB -0.428 41.582 42.059 -0.082 0.000 0.904 197 L HN 0.419 nan 8.230 nan 0.000 0.435 198 A N -0.285 122.394 122.820 -0.235 0.000 1.930 198 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 198 A C 1.939 179.449 177.584 -0.123 0.000 1.175 198 A CA 2.042 53.990 52.037 -0.147 0.000 0.627 198 A CB -0.571 18.480 19.000 0.086 0.000 0.815 198 A HN 0.432 nan 8.150 nan 0.000 0.443 199 D N -0.692 119.655 120.400 -0.089 0.000 2.097 199 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 199 D C 1.985 178.230 176.300 -0.092 0.000 0.984 199 D CA 1.505 55.470 54.000 -0.059 0.000 0.826 199 D CB -0.173 40.603 40.800 -0.040 0.000 0.973 199 D HN 0.562 nan 8.370 nan 0.000 0.460 200 E N -0.303 119.815 120.200 -0.137 0.000 2.058 200 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 200 E C 1.994 178.498 176.600 -0.160 0.000 0.997 200 E CA 1.145 57.463 56.400 -0.137 0.000 0.801 200 E CB -0.211 29.400 29.700 -0.149 0.000 0.746 200 E HN 0.327 nan 8.360 nan 0.000 0.450 201 A N 0.578 123.231 122.820 -0.279 0.000 1.877 201 A HA -0.168 4.151 4.320 -0.000 0.000 0.216 201 A C 2.410 179.939 177.584 -0.091 0.000 1.186 201 A CA 1.956 53.841 52.037 -0.253 0.000 0.620 201 A CB -0.634 18.041 19.000 -0.541 0.000 0.822 201 A HN 0.303 nan 8.150 nan 0.000 0.443 202 S N -0.470 115.204 115.700 -0.044 0.000 2.356 202 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 202 S C 2.090 176.693 174.600 0.005 0.000 1.032 202 S CA 1.360 59.590 58.200 0.051 0.000 1.005 202 S CB -0.337 62.931 63.200 0.114 0.000 0.867 202 S HN 0.576 nan 8.310 nan 0.000 0.449 203 R N 1.433 121.918 120.500 -0.026 0.000 2.073 203 R HA 0.025 4.364 4.340 -0.000 0.000 0.234 203 R C 1.358 177.641 176.300 -0.028 0.000 1.134 203 R CA 1.362 57.443 56.100 -0.032 0.000 0.952 203 R CB -0.348 29.928 30.300 -0.040 0.000 0.850 203 R HN 0.332 nan 8.270 nan 0.000 0.433 204 N N 0.305 118.986 118.700 -0.032 0.000 2.461 204 N HA 0.036 4.775 4.740 -0.000 0.000 0.188 204 N C -0.097 175.406 175.510 -0.011 0.000 1.134 204 N CA 0.309 53.345 53.050 -0.024 0.000 0.878 204 N CB 0.263 38.732 38.487 -0.031 0.000 0.972 204 N HN 0.149 nan 8.380 nan 0.000 0.456 205 A N 0.939 123.756 122.820 -0.005 0.000 2.371 205 A HA 0.217 4.537 4.320 -0.000 0.000 0.257 205 A C 0.426 178.011 177.584 0.001 0.000 1.089 205 A CA -0.379 51.662 52.037 0.006 0.000 0.794 205 A CB 0.290 19.302 19.000 0.020 0.000 1.029 205 A HN 0.246 nan 8.150 nan 0.000 0.488 206 D N -0.247 120.155 120.400 0.002 0.000 2.379 206 D HA 0.342 4.981 4.640 -0.000 0.000 0.208 206 D C -0.299 175.996 176.300 -0.008 0.000 1.065 206 D CA -0.011 53.989 54.000 0.001 0.000 0.848 206 D CB 0.317 41.123 40.800 0.009 0.000 0.949 206 D HN 0.243 nan 8.370 nan 0.000 0.509 207 L N 0.058 121.269 121.223 -0.020 0.000 2.562 207 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 207 L C -1.684 175.142 176.870 -0.073 0.000 0.949 207 L CA -0.424 54.385 54.840 -0.052 0.000 0.879 207 L CB 2.430 44.447 42.059 -0.071 0.000 1.278 207 L HN -0.194 nan 8.230 nan 0.000 0.404 208 S N 5.360 121.025 115.700 -0.059 0.000 2.478 208 S HA 0.756 5.225 4.470 -0.000 0.000 0.312 208 S C -0.679 173.870 174.600 -0.085 0.000 1.094 208 S CA -0.336 57.862 58.200 -0.004 0.000 1.081 208 S CB 0.934 64.203 63.200 0.116 0.000 1.007 208 S HN 0.474 nan 8.310 nan 0.000 0.475 209 I N 3.244 123.693 120.570 -0.202 0.000 2.406 209 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 209 I C 0.368 176.474 176.117 -0.018 0.000 0.999 209 I CA -0.522 60.625 61.300 -0.255 0.000 1.124 209 I CB 2.072 39.682 38.000 -0.650 0.000 1.289 209 I HN 0.539 nan 8.210 nan 0.000 0.441 210 T N 5.632 120.206 114.554 0.033 0.000 2.795 210 T HA 0.765 5.115 4.350 -0.000 0.000 0.282 210 T C -0.669 174.076 174.700 0.074 0.000 0.980 210 T CA -0.646 61.511 62.100 0.095 0.000 1.012 210 T CB 0.934 69.828 68.868 0.043 0.000 0.936 210 T HN 0.389 nan 8.240 nan 0.000 0.457 211 L N 3.033 124.316 121.223 0.101 0.000 2.376 211 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 211 L C 1.081 177.971 176.870 0.033 0.000 0.987 211 L CA -1.012 53.865 54.840 0.061 0.000 0.828 211 L CB 1.710 43.816 42.059 0.080 0.000 1.249 211 L HN 1.097 nan 8.230 nan 0.000 0.409 212 G N 1.436 110.240 108.800 0.007 0.000 2.366 212 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.299 212 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.299 212 G C 0.079 174.997 174.900 0.030 0.000 1.020 212 G CA 0.919 46.020 45.100 0.003 0.000 1.026 212 G HN 0.684 nan 8.290 nan 0.000 0.512 213 T N -1.640 112.937 114.554 0.038 0.000 2.886 213 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 213 T C 1.390 176.116 174.700 0.044 0.000 1.012 213 T CA 0.607 62.743 62.100 0.060 0.000 0.982 213 T CB 1.325 70.237 68.868 0.074 0.000 1.018 213 T HN 0.934 nan 8.240 nan 0.000 0.451 214 S N 3.821 119.555 115.700 0.057 0.000 2.558 214 S HA 0.140 4.610 4.470 -0.000 0.000 0.217 214 S C 1.252 175.852 174.600 0.001 0.000 0.975 214 S CA 0.066 58.287 58.200 0.034 0.000 0.912 214 S CB -0.910 62.326 63.200 0.059 0.000 0.776 214 S HN 0.919 nan 8.310 nan 0.000 0.526 215 L N 0.054 121.288 121.223 0.019 0.000 3.717 215 L HA -0.274 4.065 4.340 -0.000 0.000 0.414 215 L C 1.310 178.147 176.870 -0.054 0.000 1.228 215 L CA 0.731 55.569 54.840 -0.003 0.000 0.918 215 L CB -2.189 39.859 42.059 -0.018 0.000 1.865 215 L HN 0.446 nan 8.230 nan 0.000 0.922 216 Q N -0.369 119.438 119.800 0.010 0.000 2.376 216 Q HA 0.196 4.536 4.340 -0.000 0.000 0.206 216 Q C 0.780 176.819 176.000 0.066 0.000 0.921 216 Q CA 0.288 56.103 55.803 0.019 0.000 0.911 216 Q CB 0.834 29.605 28.738 0.054 0.000 1.032 216 Q HN 0.444 nan 8.270 nan 0.000 0.510 217 I N 2.780 123.412 120.570 0.103 0.000 2.365 217 I HA 0.172 4.341 4.170 -0.000 0.000 0.291 217 I C 0.246 176.439 176.117 0.125 0.000 1.004 217 I CA -0.167 61.206 61.300 0.123 0.000 1.311 217 I CB 1.048 39.138 38.000 0.151 0.000 1.401 217 I HN 0.152 nan 8.210 nan 0.000 0.491 218 R N 7.204 127.768 120.500 0.108 0.000 2.604 218 R HA 0.610 4.950 4.340 -0.000 0.000 0.287 218 R C -2.088 174.271 176.300 0.097 0.000 0.970 218 R CA -1.350 54.810 56.100 0.101 0.000 0.946 218 R CB 0.737 31.086 30.300 0.082 0.000 1.127 218 R HN 0.315 nan 8.270 nan 0.000 0.473 219 P HA 0.048 nan 4.420 nan 0.000 0.240 219 P C 0.383 177.733 177.300 0.084 0.000 1.190 219 P CA 0.280 63.424 63.100 0.074 0.000 0.781 219 P CB 0.363 32.096 31.700 0.054 0.000 0.931 220 S N 1.203 116.974 115.700 0.119 0.000 2.369 220 S HA -0.168 4.301 4.470 -0.000 0.000 0.225 220 S C 2.261 176.913 174.600 0.087 0.000 1.043 220 S CA 1.912 60.177 58.200 0.109 0.000 1.074 220 S CB -1.483 61.808 63.200 0.151 0.000 0.962 220 S HN 0.416 nan 8.310 nan 0.000 0.433 221 G N 1.674 110.539 108.800 0.108 0.000 2.509 221 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 221 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 221 G C 1.170 176.171 174.900 0.169 0.000 1.124 221 G CA 0.425 45.594 45.100 0.114 0.000 0.776 221 G HN 0.424 nan 8.290 nan 0.000 0.547 222 N N 0.081 118.850 118.700 0.116 0.000 2.392 222 N HA 0.117 4.857 4.740 -0.000 0.000 0.177 222 N C 2.115 177.568 175.510 -0.095 0.000 1.066 222 N CA -0.022 53.032 53.050 0.006 0.000 0.895 222 N CB 0.092 38.586 38.487 0.011 0.000 0.988 222 N HN 0.259 nan 8.380 nan 0.000 0.457 223 L N 1.133 122.321 121.223 -0.058 0.000 2.042 223 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 223 L C -0.622 176.139 176.870 -0.181 0.000 1.076 223 L CA 1.556 56.360 54.840 -0.060 0.000 0.749 223 L CB -1.486 40.608 42.059 0.059 0.000 0.893 223 L HN 0.075 nan 8.230 nan 0.000 0.432 224 P HA -0.154 nan 4.420 nan 0.000 0.222 224 P C 1.825 178.985 177.300 -0.233 0.000 1.147 224 P CA 1.188 64.013 63.100 -0.458 0.000 0.790 224 P CB 0.083 31.475 31.700 -0.512 0.000 0.780 225 L N -1.267 119.800 121.223 -0.260 0.000 2.217 225 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 225 L C 2.309 179.055 176.870 -0.206 0.000 1.107 225 L CA 1.110 55.770 54.840 -0.300 0.000 0.783 225 L CB -0.964 40.791 42.059 -0.507 0.000 0.919 225 L HN -0.018 nan 8.230 nan 0.000 0.442 226 A N -0.228 122.501 122.820 -0.152 0.000 2.019 226 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 226 A C 2.298 179.838 177.584 -0.073 0.000 1.164 226 A CA 2.095 54.072 52.037 -0.099 0.000 0.644 226 A CB -0.620 18.340 19.000 -0.067 0.000 0.805 226 A HN 0.370 nan 8.150 nan 0.000 0.449 227 T N -0.395 114.120 114.554 -0.065 0.000 2.732 227 T HA -0.101 4.249 4.350 -0.000 0.000 0.261 227 T C 2.044 176.716 174.700 -0.047 0.000 1.040 227 T CA 1.709 63.786 62.100 -0.038 0.000 1.145 227 T CB -0.164 68.696 68.868 -0.014 0.000 0.866 227 T HN 0.498 nan 8.240 nan 0.000 0.427 228 K N 1.287 121.647 120.400 -0.067 0.000 2.057 228 K HA 0.015 4.335 4.320 -0.000 0.000 0.207 228 K C 2.327 178.894 176.600 -0.056 0.000 1.049 228 K CA 1.191 57.444 56.287 -0.056 0.000 0.931 228 K CB -0.101 32.360 32.500 -0.065 0.000 0.714 228 K HN 0.163 nan 8.250 nan 0.000 0.440 229 R N -0.253 120.199 120.500 -0.079 0.000 2.193 229 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 229 R C 1.170 177.443 176.300 -0.045 0.000 1.110 229 R CA 1.015 57.074 56.100 -0.068 0.000 0.988 229 R CB -0.036 30.211 30.300 -0.088 0.000 0.871 229 R HN 0.101 nan 8.270 nan 0.000 0.458 230 R N -0.482 119.994 120.500 -0.039 0.000 2.552 230 R HA 0.137 4.477 4.340 -0.000 0.000 0.314 230 R C 0.529 176.818 176.300 -0.019 0.000 1.041 230 R CA 0.427 56.511 56.100 -0.028 0.000 1.076 230 R CB 1.192 31.476 30.300 -0.028 0.000 1.290 230 R HN 0.355 nan 8.270 nan 0.000 0.563 231 G N 0.126 108.915 108.800 -0.018 0.000 2.225 231 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.254 231 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.254 231 G C 0.502 175.397 174.900 -0.008 0.000 0.988 231 G CA -0.147 44.947 45.100 -0.010 0.000 0.625 231 G HN 0.540 nan 8.290 nan 0.000 0.527 232 G N -0.242 108.551 108.800 -0.012 0.000 2.606 232 G HA2 0.541 4.501 3.960 -0.000 0.000 0.252 232 G HA3 0.541 4.501 3.960 -0.000 0.000 0.252 232 G C 0.225 175.118 174.900 -0.012 0.000 1.206 232 G CA -0.411 44.682 45.100 -0.011 0.000 0.861 232 G HN 0.522 nan 8.290 nan 0.000 0.561 233 R N -0.726 119.767 120.500 -0.013 0.000 2.536 233 R HA 0.509 4.849 4.340 -0.000 0.000 0.279 233 R C -1.112 175.172 176.300 -0.027 0.000 1.001 233 R CA -0.795 55.296 56.100 -0.014 0.000 1.027 233 R CB 1.715 32.010 30.300 -0.009 0.000 1.096 233 R HN 0.328 nan 8.270 nan 0.000 0.502 234 L N 1.574 122.783 121.223 -0.024 0.000 2.381 234 L HA 0.430 4.770 4.340 -0.000 0.000 0.274 234 L C -1.374 175.475 176.870 -0.035 0.000 0.988 234 L CA -0.600 54.221 54.840 -0.032 0.000 0.824 234 L CB 2.172 44.219 42.059 -0.021 0.000 1.263 234 L HN 0.307 nan 8.230 nan 0.000 0.410 235 V N 6.534 126.415 119.914 -0.056 0.000 2.487 235 V HA 0.518 4.637 4.120 -0.000 0.000 0.298 235 V C -0.119 175.939 176.094 -0.060 0.000 1.028 235 V CA -0.403 61.859 62.300 -0.064 0.000 0.860 235 V CB 1.670 33.442 31.823 -0.085 0.000 0.991 235 V HN 0.628 nan 8.190 nan 0.000 0.427 236 I N 4.984 125.514 120.570 -0.065 0.000 2.355 236 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 236 I C -0.677 175.374 176.117 -0.109 0.000 0.999 236 I CA -0.715 60.547 61.300 -0.065 0.000 1.163 236 I CB 1.977 39.950 38.000 -0.045 0.000 1.316 236 I HN 0.292 nan 8.210 nan 0.000 0.454 237 V N 5.926 125.794 119.914 -0.077 0.000 2.334 237 V HA 0.504 4.624 4.120 -0.000 0.000 0.281 237 V C -0.453 175.591 176.094 -0.083 0.000 1.016 237 V CA -0.452 61.792 62.300 -0.094 0.000 0.832 237 V CB 1.109 32.904 31.823 -0.046 0.000 0.999 237 V HN 0.757 nan 8.190 nan 0.000 0.439 238 N N 2.703 121.329 118.700 -0.123 0.000 2.636 238 N HA 0.445 5.185 4.740 -0.000 0.000 0.261 238 N C 0.177 175.623 175.510 -0.107 0.000 1.195 238 N CA -0.699 52.297 53.050 -0.091 0.000 0.902 238 N CB 2.000 40.458 38.487 -0.047 0.000 1.627 238 N HN 0.361 nan 8.380 nan 0.000 0.491 239 L N 0.475 121.589 121.223 -0.182 0.000 2.179 239 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 239 L C 0.591 177.319 176.870 -0.236 0.000 1.096 239 L CA 1.006 55.644 54.840 -0.337 0.000 0.779 239 L CB -0.036 41.731 42.059 -0.488 0.000 0.922 239 L HN 0.488 nan 8.230 nan 0.000 0.443 240 Q N -0.181 119.548 119.800 -0.118 0.000 2.248 240 Q HA 0.332 4.672 4.340 -0.000 0.000 0.263 240 Q C -2.230 173.763 176.000 -0.011 0.000 1.007 240 Q CA -2.166 53.590 55.803 -0.078 0.000 0.877 240 Q CB 1.501 30.207 28.738 -0.053 0.000 1.315 240 Q HN -0.107 nan 8.270 nan 0.000 0.454 241 P HA -0.038 nan 4.420 nan 0.000 0.269 241 P C -0.700 176.604 177.300 0.007 0.000 1.215 241 P CA 0.069 63.179 63.100 0.016 0.000 0.780 241 P CB 0.667 32.359 31.700 -0.014 0.000 0.898 242 T N -2.438 112.121 114.554 0.008 0.000 2.940 242 T HA 0.305 4.655 4.350 -0.000 0.000 0.288 242 T C 1.120 175.784 174.700 -0.061 0.000 1.045 242 T CA -0.886 61.199 62.100 -0.024 0.000 1.018 242 T CB 1.757 70.615 68.868 -0.016 0.000 1.151 242 T HN 0.322 nan 8.240 nan 0.000 0.529 243 K N -0.507 119.801 120.400 -0.155 0.000 2.152 243 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 243 K C 0.688 177.149 176.600 -0.231 0.000 1.048 243 K CA 1.273 57.407 56.287 -0.256 0.000 0.933 243 K CB -0.146 32.091 32.500 -0.438 0.000 0.721 243 K HN 0.634 nan 8.250 nan 0.000 0.447 244 H N 0.125 119.241 119.070 0.078 0.000 2.469 244 H HA 0.096 4.652 4.556 -0.000 0.000 0.286 244 H C 0.347 175.724 175.328 0.082 0.000 1.106 244 H CA -0.218 55.924 56.048 0.157 0.000 1.055 244 H CB 0.544 30.405 29.762 0.165 0.000 1.618 244 H HN 0.210 nan 8.280 nan 0.000 0.559 245 D N 1.038 121.490 120.400 0.086 0.000 2.158 245 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 245 D C 2.452 178.750 176.300 -0.003 0.000 0.995 245 D CA 1.201 55.225 54.000 0.040 0.000 0.846 245 D CB 0.249 41.068 40.800 0.031 0.000 0.941 245 D HN 0.372 nan 8.370 nan 0.000 0.456 246 R N 0.030 120.475 120.500 -0.091 0.000 2.115 246 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 246 R C 2.003 178.167 176.300 -0.227 0.000 1.111 246 R CA 1.124 57.105 56.100 -0.198 0.000 0.976 246 R CB -1.817 28.299 30.300 -0.306 0.000 0.870 246 R HN 0.538 nan 8.270 nan 0.000 0.445 247 H N 0.584 119.674 119.070 0.033 0.000 2.548 247 H HA 0.467 5.022 4.556 -0.000 0.000 0.268 247 H C 1.008 176.333 175.328 -0.005 0.000 0.975 247 H CA 0.582 56.634 56.048 0.005 0.000 1.195 247 H CB -0.421 29.330 29.762 -0.019 0.000 1.397 247 H HN 0.588 nan 8.280 nan 0.000 0.572 248 A N 1.121 123.990 122.820 0.082 0.000 2.388 248 A HA 0.096 4.416 4.320 -0.000 0.000 0.257 248 A C 0.439 178.033 177.584 0.017 0.000 1.095 248 A CA -0.356 51.704 52.037 0.038 0.000 0.791 248 A CB 0.329 19.339 19.000 0.017 0.000 1.029 248 A HN 0.176 nan 8.150 nan 0.000 0.489 249 D N -0.098 120.306 120.400 0.008 0.000 2.234 249 D HA 0.177 4.817 4.640 -0.000 0.000 0.205 249 D C -0.086 176.214 176.300 -0.000 0.000 0.962 249 D CA 0.972 54.975 54.000 0.006 0.000 0.855 249 D CB 0.127 40.930 40.800 0.004 0.000 0.951 249 D HN 0.308 nan 8.370 nan 0.000 0.500 250 L N -0.004 121.211 121.223 -0.014 0.000 2.493 250 L HA 0.433 4.772 4.340 -0.000 0.000 0.265 250 L C -1.623 175.210 176.870 -0.063 0.000 0.954 250 L CA -0.592 54.232 54.840 -0.027 0.000 0.844 250 L CB 1.860 43.906 42.059 -0.021 0.000 1.302 250 L HN -0.295 nan 8.230 nan 0.000 0.405 251 R N 5.698 126.140 120.500 -0.097 0.000 2.439 251 R HA 0.686 5.026 4.340 -0.000 0.000 0.310 251 R C -1.216 174.876 176.300 -0.347 0.000 0.955 251 R CA -0.525 55.440 56.100 -0.225 0.000 0.853 251 R CB 1.728 31.904 30.300 -0.206 0.000 1.171 251 R HN 0.558 nan 8.270 nan 0.000 0.449 252 I N 3.199 123.549 120.570 -0.367 0.000 2.355 252 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 252 I C -0.380 175.497 176.117 -0.400 0.000 0.999 252 I CA -0.748 60.380 61.300 -0.287 0.000 1.163 252 I CB 1.348 39.272 38.000 -0.127 0.000 1.316 252 I HN 0.542 nan 8.210 nan 0.000 0.454 253 H N 4.984 124.008 119.070 -0.077 0.000 2.746 253 H HA 0.666 5.222 4.556 -0.000 0.000 0.269 253 H C 0.368 175.590 175.328 -0.177 0.000 1.248 253 H CA -0.278 55.676 56.048 -0.157 0.000 1.258 253 H CB 0.881 30.549 29.762 -0.155 0.000 1.441 253 H HN 0.818 nan 8.280 nan 0.000 0.508 254 G N 0.815 109.529 108.800 -0.142 0.000 2.495 254 G HA2 0.169 4.129 3.960 -0.000 0.000 0.294 254 G HA3 0.169 4.129 3.960 -0.000 0.000 0.294 254 G C -1.748 173.041 174.900 -0.184 0.000 1.397 254 G CA -1.006 44.013 45.100 -0.134 0.000 0.790 254 G HN 0.243 nan 8.290 nan 0.000 0.486 255 Y N 0.880 121.195 120.300 0.026 0.000 2.526 255 Y HA 0.215 4.765 4.550 -0.000 0.000 0.330 255 Y C 2.177 178.065 175.900 -0.019 0.000 1.156 255 Y CA 0.452 58.557 58.100 0.007 0.000 1.419 255 Y CB 1.289 39.771 38.460 0.037 0.000 1.250 255 Y HN 0.440 nan 8.280 nan 0.000 0.540 256 V N -0.694 119.277 119.914 0.095 0.000 2.392 256 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 256 V C 1.405 177.512 176.094 0.023 0.000 1.059 256 V CA 2.191 64.509 62.300 0.030 0.000 1.051 256 V CB -0.231 31.590 31.823 -0.003 0.000 0.658 256 V HN 0.689 nan 8.190 nan 0.000 0.455 257 D N 0.133 120.559 120.400 0.043 0.000 2.144 257 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 257 D C 2.228 178.527 176.300 -0.003 0.000 0.984 257 D CA 1.724 55.726 54.000 0.003 0.000 0.834 257 D CB -0.187 40.607 40.800 -0.010 0.000 0.955 257 D HN 0.722 nan 8.370 nan 0.000 0.465 258 E N 0.197 120.421 120.200 0.041 0.000 2.107 258 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 258 E C 2.052 178.643 176.600 -0.015 0.000 0.982 258 E CA 0.458 56.873 56.400 0.025 0.000 0.809 258 E CB 0.290 30.047 29.700 0.095 0.000 0.756 258 E HN 0.019 nan 8.360 nan 0.000 0.459 259 V N 1.295 121.206 119.914 -0.005 0.000 2.261 259 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 259 V C 2.506 178.546 176.094 -0.090 0.000 1.047 259 V CA 1.471 63.745 62.300 -0.044 0.000 1.015 259 V CB -0.391 31.418 31.823 -0.024 0.000 0.642 259 V HN 0.376 nan 8.190 nan 0.000 0.446 260 M N 0.736 120.294 119.600 -0.070 0.000 2.117 260 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 260 M C 2.489 178.712 176.300 -0.128 0.000 1.065 260 M CA 2.409 57.655 55.300 -0.091 0.000 1.114 260 M CB -1.866 30.685 32.600 -0.081 0.000 1.361 260 M HN 0.697 nan 8.290 nan 0.000 0.408 261 T N -2.036 112.449 114.554 -0.115 0.000 2.821 261 T HA -0.106 4.243 4.350 -0.000 0.000 0.267 261 T C 2.149 176.726 174.700 -0.206 0.000 1.046 261 T CA 1.345 63.369 62.100 -0.126 0.000 1.139 261 T CB -0.526 68.290 68.868 -0.087 0.000 0.871 261 T HN 0.221 nan 8.240 nan 0.000 0.454 262 R N 0.309 120.650 120.500 -0.265 0.000 2.073 262 R HA 0.258 4.597 4.340 -0.000 0.000 0.229 262 R C 2.482 178.275 176.300 -0.844 0.000 1.120 262 R CA 0.975 56.781 56.100 -0.491 0.000 0.967 262 R CB -1.537 28.534 30.300 -0.382 0.000 0.862 262 R HN 0.561 nan 8.270 nan 0.000 0.436 263 L N 0.384 121.291 121.223 -0.526 0.000 1.994 263 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 263 L C 2.149 178.811 176.870 -0.347 0.000 1.071 263 L CA 2.043 56.624 54.840 -0.432 0.000 0.745 263 L CB -0.540 41.386 42.059 -0.221 0.000 0.892 263 L HN 0.161 nan 8.230 nan 0.000 0.431 264 M N -0.016 119.440 119.600 -0.241 0.000 2.149 264 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 264 M C 2.487 178.714 176.300 -0.123 0.000 1.064 264 M CA 2.159 57.371 55.300 -0.146 0.000 1.102 264 M CB -1.910 30.626 32.600 -0.106 0.000 1.369 264 M HN 0.565 nan 8.290 nan 0.000 0.408 265 E N -0.210 119.874 120.200 -0.194 0.000 2.077 265 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 265 E C 1.762 178.351 176.600 -0.018 0.000 0.989 265 E CA 1.735 58.066 56.400 -0.115 0.000 0.800 265 E CB -1.217 28.387 29.700 -0.160 0.000 0.746 265 E HN 0.616 nan 8.360 nan 0.000 0.452 266 H N 0.009 118.952 119.070 -0.211 0.000 2.387 266 H HA 0.105 4.661 4.556 -0.000 0.000 0.299 266 H C 2.209 177.594 175.328 0.095 0.000 1.090 266 H CA 1.237 57.143 56.048 -0.237 0.000 1.332 266 H CB -0.287 29.028 29.762 -0.745 0.000 1.386 266 H HN 0.344 nan 8.280 nan 0.000 0.516 267 L N -0.583 120.696 121.223 0.094 0.000 2.478 267 L HA 0.090 4.430 4.340 -0.000 0.000 0.223 267 L C 1.320 178.337 176.870 0.244 0.000 1.140 267 L CA 0.593 55.543 54.840 0.184 0.000 0.842 267 L CB -0.133 41.910 42.059 -0.027 0.000 0.953 267 L HN 0.411 nan 8.230 nan 0.000 0.452 268 G N 0.985 109.888 108.800 0.170 0.000 2.198 268 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.257 268 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.257 268 G C -0.130 174.823 174.900 0.087 0.000 1.042 268 G CA -0.077 45.105 45.100 0.136 0.000 0.791 268 G HN 0.239 nan 8.290 nan 0.000 0.502 269 L N -0.047 121.207 121.223 0.052 0.000 2.346 269 L HA 0.597 4.936 4.340 -0.000 0.000 0.276 269 L C 0.348 177.223 176.870 0.009 0.000 1.006 269 L CA -1.106 53.752 54.840 0.030 0.000 0.817 269 L CB 1.891 43.962 42.059 0.020 0.000 1.272 269 L HN 0.108 nan 8.230 nan 0.000 0.421 270 E N 2.300 122.507 120.200 0.011 0.000 2.301 270 E HA 0.405 4.755 4.350 -0.000 0.000 0.275 270 E C -0.190 176.410 176.600 -0.001 0.000 1.030 270 E CA -0.546 55.857 56.400 0.005 0.000 0.852 270 E CB 2.133 31.840 29.700 0.012 0.000 1.060 270 E HN 0.369 nan 8.360 nan 0.000 0.401 271 I N 4.793 125.360 120.570 -0.005 0.000 2.379 271 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 271 I C -1.603 174.523 176.117 0.015 0.000 1.063 271 I CA -1.727 59.571 61.300 -0.003 0.000 1.351 271 I CB 0.772 38.764 38.000 -0.014 0.000 1.410 271 I HN 0.412 nan 8.210 nan 0.000 0.505 272 P HA 0.180 nan 4.420 nan 0.000 0.272 272 P C -0.594 176.746 177.300 0.067 0.000 1.230 272 P CA -0.480 62.644 63.100 0.040 0.000 0.788 272 P CB 0.797 32.522 31.700 0.042 0.000 0.949 273 A N 1.826 124.687 122.820 0.068 0.000 2.425 273 A HA 0.204 4.523 4.320 -0.000 0.000 0.249 273 A C -0.705 176.976 177.584 0.161 0.000 1.084 273 A CA -0.386 51.707 52.037 0.093 0.000 0.781 273 A CB -0.236 18.795 19.000 0.051 0.000 1.019 273 A HN 0.668 nan 8.150 nan 0.000 0.490 274 W N 1.394 122.682 121.300 -0.018 0.000 2.335 274 W HA 0.491 5.151 4.660 -0.000 0.000 0.307 274 W C 0.278 176.782 176.519 -0.025 0.000 1.117 274 W CA 0.060 57.390 57.345 -0.024 0.000 1.228 274 W CB 0.685 30.126 29.460 -0.032 0.000 1.240 274 W HN 0.772 nan 8.180 nan 0.000 0.468 275 D N 4.886 125.045 120.400 -0.403 0.000 2.561 275 D HA 0.456 5.096 4.640 -0.000 0.000 0.232 275 D C 0.856 176.702 176.300 -0.758 0.000 1.198 275 D CA 0.455 54.193 54.000 -0.438 0.000 0.826 275 D CB -0.368 40.288 40.800 -0.240 0.000 0.992 275 D HN 1.037 nan 8.370 nan 0.000 0.490 276 G N 0.480 108.332 108.800 -1.580 0.000 2.796 276 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.571 276 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.571 276 G C -2.824 171.352 174.900 -1.208 0.000 1.370 276 G CA -0.600 43.488 45.100 -1.687 0.000 0.856 276 G HN 0.368 nan 8.290 nan 0.000 0.538 277 P HA 0.336 nan 4.420 nan 0.000 0.265 277 P C -0.233 177.011 177.300 -0.094 0.000 1.222 277 P CA 0.362 63.443 63.100 -0.032 0.000 0.767 277 P CB 0.487 32.194 31.700 0.010 0.000 0.801 278 R N 2.559 123.048 120.500 -0.019 0.000 2.574 278 R HA 0.474 4.813 4.340 -0.000 0.000 0.288 278 R C -1.288 175.020 176.300 0.015 0.000 1.004 278 R CA -0.981 55.101 56.100 -0.031 0.000 0.895 278 R CB 1.804 32.069 30.300 -0.059 0.000 1.191 278 R HN 0.144 nan 8.270 nan 0.000 0.444 279 V N 4.029 123.944 119.914 0.002 0.000 2.370 279 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 279 V C -0.320 175.776 176.094 0.003 0.000 1.029 279 V CA -0.839 61.469 62.300 0.013 0.000 0.870 279 V CB 1.484 33.313 31.823 0.010 0.000 0.984 279 V HN 0.473 nan 8.190 nan 0.000 0.451 280 L N 4.412 125.639 121.223 0.007 0.000 2.298 280 L HA 0.573 4.912 4.340 -0.000 0.000 0.284 280 L C 1.068 177.927 176.870 -0.018 0.000 1.013 280 L CA 0.415 55.245 54.840 -0.016 0.000 0.824 280 L CB 1.473 43.510 42.059 -0.037 0.000 1.221 280 L HN 0.544 nan 8.230 nan 0.000 0.418 281 E N 3.848 124.035 120.200 -0.022 0.000 2.051 281 E HA 0.094 4.444 4.350 -0.000 0.000 0.189 281 E C 0.041 176.625 176.600 -0.026 0.000 0.979 281 E CA 0.961 57.351 56.400 -0.018 0.000 0.803 281 E CB 0.222 29.911 29.700 -0.018 0.000 0.761 281 E HN 0.555 nan 8.360 nan 0.000 0.451 282 R N -0.301 120.176 120.500 -0.038 0.000 2.750 282 R HA 0.607 4.947 4.340 -0.000 0.000 0.281 282 R C -0.539 175.717 176.300 -0.073 0.000 0.972 282 R CA -0.579 55.494 56.100 -0.044 0.000 0.912 282 R CB 2.104 32.387 30.300 -0.028 0.000 1.187 282 R HN -0.019 nan 8.270 nan 0.000 0.464 283 A N 3.018 125.785 122.820 -0.089 0.000 2.425 283 A HA 0.367 4.687 4.320 -0.000 0.000 0.242 283 A C -0.091 177.448 177.584 -0.076 0.000 1.077 283 A CA -0.148 51.819 52.037 -0.117 0.000 0.781 283 A CB 0.368 19.292 19.000 -0.127 0.000 1.020 283 A HN 0.572 nan 8.150 nan 0.000 0.494 284 L N 1.126 122.301 121.223 -0.079 0.000 2.331 284 L HA 0.422 4.762 4.340 -0.000 0.000 0.268 284 L C -1.910 174.935 176.870 -0.042 0.000 1.015 284 L CA -2.083 52.726 54.840 -0.052 0.000 0.807 284 L CB 1.234 43.263 42.059 -0.051 0.000 1.293 284 L HN 0.492 nan 8.230 nan 0.000 0.451 285 P HA 0.095 nan 4.420 nan 0.000 0.268 285 P C -2.475 174.815 177.300 -0.018 0.000 1.208 285 P CA -0.711 62.379 63.100 -0.017 0.000 0.777 285 P CB -0.355 31.339 31.700 -0.010 0.000 0.875 286 P HA 0.028 nan 4.420 nan 0.000 0.266 286 P C -0.284 177.014 177.300 -0.003 0.000 1.195 286 P CA 0.336 63.432 63.100 -0.007 0.000 0.768 286 P CB 0.575 32.280 31.700 0.008 0.000 0.838 287 L N 4.141 125.362 121.223 -0.005 0.000 2.466 287 L HA 0.270 4.609 4.340 -0.000 0.000 0.257 287 L C -1.815 175.063 176.870 0.012 0.000 1.189 287 L CA -2.062 52.778 54.840 0.000 0.000 0.813 287 L CB -0.225 41.832 42.059 -0.003 0.000 1.118 287 L HN 0.229 nan 8.230 nan 0.000 0.471 288 P HA 0.101 nan 4.420 nan 0.000 0.268 288 P C -1.341 175.978 177.300 0.033 0.000 1.205 288 P CA -0.067 63.046 63.100 0.023 0.000 0.771 288 P CB 0.440 32.152 31.700 0.019 0.000 0.858 289 R N 1.836 122.363 120.500 0.045 0.000 2.837 289 R HA 0.762 5.102 4.340 -0.000 0.000 0.271 289 R C -2.740 173.603 176.300 0.073 0.000 0.993 289 R CA -2.228 53.911 56.100 0.064 0.000 0.931 289 R CB -0.470 29.879 30.300 0.080 0.000 1.206 289 R HN 0.160 nan 8.270 nan 0.000 0.474 290 P HA 0.139 nan 4.420 nan 0.000 0.267 290 P C -2.390 174.954 177.300 0.074 0.000 1.200 290 P CA -0.817 62.335 63.100 0.086 0.000 0.772 290 P CB 0.018 31.790 31.700 0.119 0.000 0.855 291 P HA 0.018 nan 4.420 nan 0.000 0.270 291 P C -0.360 176.910 177.300 -0.049 0.000 1.223 291 P CA -0.056 63.044 63.100 -0.000 0.000 0.785 291 P CB 0.147 31.838 31.700 -0.015 0.000 0.923 292 T N -0.726 113.764 114.554 -0.107 0.000 2.909 292 T HA 0.526 4.875 4.350 -0.000 0.000 0.289 292 T C -2.130 172.331 174.700 -0.397 0.000 1.005 292 T CA -1.489 60.428 62.100 -0.306 0.000 1.084 292 T CB -0.494 68.250 68.868 -0.206 0.000 0.975 292 T HN 0.227 nan 8.240 nan 0.000 0.509 293 P HA 0.356 nan 4.420 nan 0.000 0.274 293 P C 0.055 177.161 177.300 -0.323 0.000 1.246 293 P CA -0.813 61.996 63.100 -0.485 0.000 0.795 293 P CB 0.539 31.842 31.700 -0.661 0.000 1.006 294 K N 0.000 120.279 120.400 -0.201 0.000 2.780 294 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 294 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 294 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543