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 2z8o_1_A DATA FIRST_RESID 27 DATA SEQUENCE PSTNKHLKNN FNSLHNQXRK XPVSHFKEAL DVPDYSGXRQ SXXFAXSQGF DATA SEQUENCE QLNNHGYDVF IHARRESPQS QGKFAGDKFH ISVLRDXVPQ AFQALSGLLF DATA SEQUENCE SEDSPVDKWK VTDXEKVVQQ ARVSLGAQFT LYIKPDQENS QYSASFLHKT DATA SEQUENCE RQFIECLESR LSENGVISGQ CPESDVHPEN WKYLSYRNEL RXXXXXGEXQ DATA SEQUENCE RQALREEPFY RLXTE 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.309 177.300 0.015 0.000 1.155 27 P CA 0.000 63.112 63.100 0.020 0.000 0.800 27 P CB 0.000 31.708 31.700 0.014 0.000 0.726 28 S N -0.518 115.199 115.700 0.028 0.000 2.643 28 S HA 0.410 4.880 4.470 -0.000 0.000 0.266 28 S C 0.742 175.365 174.600 0.038 0.000 1.130 28 S CA 0.008 58.217 58.200 0.014 0.000 0.817 28 S CB 1.005 64.208 63.200 0.005 0.000 1.107 28 S HN 0.185 nan 8.310 nan 0.000 0.471 29 T N 1.704 116.258 114.554 -0.000 0.000 2.684 29 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 29 T C 1.686 176.473 174.700 0.145 0.000 1.036 29 T CA 1.825 63.930 62.100 0.008 0.000 1.148 29 T CB -0.812 67.987 68.868 -0.115 0.000 0.863 29 T HN 0.692 nan 8.240 nan 0.000 0.436 30 N N 0.813 119.583 118.700 0.116 0.000 2.309 30 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 30 N C 1.943 177.529 175.510 0.127 0.000 1.018 30 N CA 0.936 54.074 53.050 0.146 0.000 0.876 30 N CB -0.058 38.483 38.487 0.090 0.000 0.972 30 N HN 0.388 nan 8.380 nan 0.000 0.434 31 K N 0.059 120.521 120.400 0.104 0.000 2.062 31 K HA -0.173 4.146 4.320 -0.000 0.000 0.205 31 K C 2.225 178.892 176.600 0.111 0.000 1.051 31 K CA 0.853 57.190 56.287 0.082 0.000 0.941 31 K CB -0.375 32.162 32.500 0.062 0.000 0.719 31 K HN 0.266 nan 8.250 nan 0.000 0.440 32 H N 1.141 120.257 119.070 0.078 0.000 2.421 32 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 32 H C 1.925 177.342 175.328 0.148 0.000 1.087 32 H CA 1.419 57.526 56.048 0.099 0.000 1.330 32 H CB 0.015 29.834 29.762 0.094 0.000 1.388 32 H HN 0.196 nan 8.280 nan 0.000 0.526 33 L N 0.375 121.762 121.223 0.273 0.000 2.005 33 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 33 L C 2.880 179.848 176.870 0.164 0.000 1.072 33 L CA 1.398 56.408 54.840 0.284 0.000 0.744 33 L CB -0.315 41.964 42.059 0.366 0.000 0.895 33 L HN 0.158 nan 8.230 nan 0.000 0.433 34 K N 0.008 120.451 120.400 0.073 0.000 2.063 34 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 34 K C 1.870 178.488 176.600 0.029 0.000 1.048 34 K CA 1.536 57.811 56.287 -0.020 0.000 0.928 34 K CB -0.141 32.332 32.500 -0.045 0.000 0.713 34 K HN 0.253 nan 8.250 nan 0.000 0.442 35 N N 0.575 119.277 118.700 0.002 0.000 2.396 35 N HA -0.071 4.669 4.740 -0.000 0.000 0.180 35 N C 0.418 175.911 175.510 -0.028 0.000 1.028 35 N CA 0.845 53.886 53.050 -0.016 0.000 0.893 35 N CB 0.052 38.517 38.487 -0.037 0.000 0.967 35 N HN 0.287 nan 8.380 nan 0.000 0.440 36 N N -0.222 118.438 118.700 -0.066 0.000 2.282 36 N HA 0.033 4.772 4.740 -0.000 0.000 0.240 36 N C 0.586 176.155 175.510 0.099 0.000 1.182 36 N CA -0.265 52.756 53.050 -0.049 0.000 0.874 36 N CB 0.295 38.640 38.487 -0.235 0.000 1.126 36 N HN -0.001 nan 8.380 nan 0.000 0.516 37 F N 3.291 123.230 119.950 -0.018 0.000 2.032 37 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 37 F C 1.989 177.810 175.800 0.035 0.000 1.125 37 F CA 1.799 59.810 58.000 0.018 0.000 1.202 37 F CB -0.383 38.620 39.000 0.004 0.000 0.958 37 F HN 0.092 nan 8.300 nan 0.000 0.491 38 N N -0.573 118.093 118.700 -0.056 0.000 2.188 38 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 38 N C 2.160 177.643 175.510 -0.044 0.000 1.018 38 N CA 1.311 54.270 53.050 -0.152 0.000 0.858 38 N CB -0.554 37.892 38.487 -0.069 0.000 0.989 38 N HN 0.323 nan 8.380 nan 0.000 0.426 39 S N 1.317 117.018 115.700 0.002 0.000 2.359 39 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 39 S C 2.106 176.723 174.600 0.028 0.000 1.035 39 S CA 0.722 58.933 58.200 0.018 0.000 1.018 39 S CB -0.201 63.015 63.200 0.027 0.000 0.876 39 S HN 0.193 nan 8.310 nan 0.000 0.448 40 L N 0.866 122.117 121.223 0.047 0.000 2.046 40 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 40 L C 2.742 179.617 176.870 0.008 0.000 1.077 40 L CA 1.752 56.631 54.840 0.065 0.000 0.747 40 L CB -0.795 41.342 42.059 0.131 0.000 0.896 40 L HN 0.515 nan 8.230 nan 0.000 0.432 41 H N 0.744 119.732 119.070 -0.137 0.000 2.353 41 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 41 H C 1.887 177.142 175.328 -0.122 0.000 1.090 41 H CA 1.877 57.818 56.048 -0.179 0.000 1.327 41 H CB 0.214 29.781 29.762 -0.325 0.000 1.383 41 H HN 0.349 nan 8.280 nan 0.000 0.508 42 N N 1.023 119.729 118.700 0.010 0.000 2.142 42 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 42 N C 0.960 176.423 175.510 -0.078 0.000 1.023 42 N CA 0.479 53.516 53.050 -0.021 0.000 0.852 42 N CB -0.265 38.231 38.487 0.014 0.000 0.998 42 N HN 0.524 nan 8.380 nan 0.000 0.424 49 V N 1.442 121.408 119.914 0.086 0.000 2.752 49 V HA 0.173 4.293 4.120 -0.000 0.000 0.306 49 V C 1.116 177.248 176.094 0.063 0.000 1.099 49 V CA 0.970 63.329 62.300 0.099 0.000 1.240 49 V CB 0.298 32.151 31.823 0.050 0.000 0.887 49 V HN 0.766 nan 8.190 nan 0.000 0.499 50 S N 4.904 120.596 115.700 -0.014 0.000 2.578 50 S HA 0.476 4.946 4.470 -0.000 0.000 0.283 50 S C -0.501 173.883 174.600 -0.361 0.000 1.195 50 S CA -0.779 57.303 58.200 -0.196 0.000 1.050 50 S CB 1.421 64.417 63.200 -0.339 0.000 1.012 50 S HN 0.864 nan 8.310 nan 0.000 0.511 51 H N 1.119 119.901 119.070 -0.480 0.000 2.569 51 H HA 0.506 5.062 4.556 -0.000 0.000 0.357 51 H C -1.859 173.114 175.328 -0.592 0.000 1.153 51 H CA -0.960 54.838 56.048 -0.417 0.000 1.193 51 H CB 0.989 30.656 29.762 -0.158 0.000 1.602 51 H HN 0.640 nan 8.280 nan 0.000 0.523 52 F N 3.294 122.712 119.950 -0.887 0.000 2.427 52 F HA 0.233 4.760 4.527 -0.000 0.000 0.348 52 F C 0.611 176.003 175.800 -0.680 0.000 1.125 52 F CA -0.887 56.786 58.000 -0.546 0.000 0.989 52 F CB 1.267 40.148 39.000 -0.199 0.000 1.165 52 F HN 0.302 nan 8.300 nan 0.000 0.442 53 K N 4.448 124.762 120.400 -0.144 0.000 2.294 53 K HA 0.104 4.424 4.320 -0.000 0.000 0.288 53 K C -0.047 176.606 176.600 0.088 0.000 1.072 53 K CA -0.026 56.306 56.287 0.074 0.000 0.960 53 K CB 0.221 32.809 32.500 0.148 0.000 1.043 53 K HN 0.702 nan 8.250 nan 0.000 0.455 54 E N 1.582 121.826 120.200 0.074 0.000 2.404 54 E HA 0.100 4.450 4.350 -0.000 0.000 0.261 54 E C -0.448 176.201 176.600 0.081 0.000 1.074 54 E CA -0.344 56.097 56.400 0.068 0.000 0.917 54 E CB 0.926 30.643 29.700 0.028 0.000 0.965 54 E HN 0.625 nan 8.360 nan 0.000 0.433 55 A N 2.464 125.337 122.820 0.088 0.000 2.312 55 A HA 0.385 4.705 4.320 -0.000 0.000 0.328 55 A C 0.316 177.925 177.584 0.042 0.000 1.158 55 A CA -0.496 51.592 52.037 0.084 0.000 0.821 55 A CB 0.546 19.624 19.000 0.130 0.000 1.170 55 A HN 0.695 nan 8.150 nan 0.000 0.490 56 L N 0.354 121.594 121.223 0.027 0.000 2.467 56 L HA 0.144 4.484 4.340 -0.000 0.000 0.213 56 L C 0.761 177.623 176.870 -0.014 0.000 1.053 56 L CA 0.228 55.072 54.840 0.007 0.000 0.847 56 L CB 0.145 42.212 42.059 0.014 0.000 1.075 56 L HN 0.728 nan 8.230 nan 0.000 0.479 57 D N 2.198 122.589 120.400 -0.014 0.000 2.600 57 D HA 0.157 4.797 4.640 -0.000 0.000 0.226 57 D C -0.647 175.595 176.300 -0.096 0.000 1.119 57 D CA 0.245 54.224 54.000 -0.035 0.000 1.051 57 D CB 0.057 40.849 40.800 -0.014 0.000 1.106 57 D HN -0.031 nan 8.370 nan 0.000 0.491 58 V N 0.503 120.340 119.914 -0.129 0.000 2.962 58 V HA 0.700 4.820 4.120 -0.000 0.000 0.313 58 V C -2.565 173.438 176.094 -0.151 0.000 1.099 58 V CA -1.703 60.431 62.300 -0.277 0.000 0.971 58 V CB 1.647 33.265 31.823 -0.341 0.000 1.028 58 V HN 0.092 nan 8.190 nan 0.000 0.430 59 P HA 0.354 nan 4.420 nan 0.000 0.279 59 P C -1.110 176.312 177.300 0.203 0.000 1.252 59 P CA -0.002 63.106 63.100 0.013 0.000 0.811 59 P CB 1.003 32.704 31.700 0.001 0.000 1.035 60 D N 0.483 120.988 120.400 0.174 0.000 2.388 60 D HA -0.037 4.603 4.640 -0.000 0.000 0.254 60 D C 1.092 177.515 176.300 0.205 0.000 1.111 60 D CA -0.564 53.605 54.000 0.282 0.000 0.993 60 D CB 0.432 41.333 40.800 0.169 0.000 1.118 60 D HN 0.309 nan 8.370 nan 0.000 0.502 61 Y N 1.154 121.475 120.300 0.036 0.000 2.069 61 Y HA -0.330 4.220 4.550 -0.000 0.000 0.278 61 Y C 2.748 178.511 175.900 -0.228 0.000 1.175 61 Y CA 3.221 61.104 58.100 -0.362 0.000 1.134 61 Y CB -0.755 37.574 38.460 -0.217 0.000 0.965 61 Y HN 0.534 nan 8.280 nan 0.000 0.498 62 S N -0.119 115.500 115.700 -0.135 0.000 2.387 62 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 62 S C 1.641 176.109 174.600 -0.220 0.000 1.035 62 S CA 0.717 58.796 58.200 -0.203 0.000 1.014 62 S CB -1.659 61.508 63.200 -0.056 0.000 0.836 62 S HN 0.589 nan 8.310 nan 0.000 0.466 66 Q N 1.792 121.481 119.800 -0.184 0.000 2.788 66 Q HA 0.285 4.625 4.340 -0.000 0.000 0.278 66 Q C -0.586 175.369 176.000 -0.075 0.000 1.126 66 Q CA -0.353 55.385 55.803 -0.109 0.000 1.017 66 Q CB 1.717 30.398 28.738 -0.095 0.000 1.219 66 Q HN 0.141 nan 8.270 nan 0.000 0.503 74 Q N 2.790 122.712 119.800 0.203 0.000 2.413 74 Q HA -0.276 4.064 4.340 -0.000 0.000 0.364 74 Q C 1.214 177.444 176.000 0.385 0.000 1.359 74 Q CA 1.357 57.326 55.803 0.277 0.000 1.097 74 Q CB -1.740 27.173 28.738 0.291 0.000 1.286 74 Q HN 1.761 nan 8.270 nan 0.000 0.358 75 G N -0.929 108.014 108.800 0.239 0.000 2.320 75 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.242 75 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.242 75 G C -0.123 174.805 174.900 0.047 0.000 1.033 75 G CA 0.116 45.279 45.100 0.105 0.000 0.620 75 G HN 0.380 nan 8.290 nan 0.000 0.517 76 F N 2.416 122.480 119.950 0.190 0.000 2.420 76 F HA 0.565 5.092 4.527 -0.000 0.000 0.352 76 F C 1.007 176.882 175.800 0.125 0.000 1.108 76 F CA -0.327 57.763 58.000 0.150 0.000 1.162 76 F CB 1.157 40.272 39.000 0.192 0.000 1.118 76 F HN 0.090 nan 8.300 nan 0.000 0.510 77 Q N 3.878 123.804 119.800 0.209 0.000 2.288 77 Q HA 0.439 4.779 4.340 -0.000 0.000 0.258 77 Q C -0.907 175.204 176.000 0.185 0.000 0.957 77 Q CA -0.301 55.615 55.803 0.188 0.000 0.919 77 Q CB 1.160 29.997 28.738 0.166 0.000 1.185 77 Q HN 0.548 nan 8.270 nan 0.000 0.408 78 L N 3.058 124.390 121.223 0.183 0.000 2.282 78 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 78 L C -0.274 176.717 176.870 0.202 0.000 1.033 78 L CA -0.716 54.216 54.840 0.153 0.000 0.807 78 L CB 0.913 43.048 42.059 0.126 0.000 1.209 78 L HN 0.553 nan 8.230 nan 0.000 0.423 79 N N 2.472 121.282 118.700 0.184 0.000 2.310 79 N HA 0.315 5.055 4.740 -0.000 0.000 0.292 79 N C -1.510 174.100 175.510 0.166 0.000 1.049 79 N CA -0.547 52.635 53.050 0.220 0.000 0.849 79 N CB 2.435 41.070 38.487 0.246 0.000 1.532 79 N HN 0.471 nan 8.380 nan 0.000 0.479 80 N N 1.037 119.811 118.700 0.124 0.000 2.540 80 N HA 0.115 4.855 4.740 -0.000 0.000 0.275 80 N C -0.322 175.237 175.510 0.081 0.000 1.053 80 N CA -0.313 52.749 53.050 0.019 0.000 0.876 80 N CB 0.312 38.787 38.487 -0.019 0.000 1.284 80 N HN 0.637 nan 8.380 nan 0.000 0.518 81 H N 1.838 121.000 119.070 0.153 0.000 2.652 81 H HA 0.409 4.965 4.556 -0.000 0.000 0.274 81 H C 1.226 176.608 175.328 0.090 0.000 1.021 81 H CA 0.481 56.617 56.048 0.148 0.000 1.187 81 H CB 0.413 30.302 29.762 0.212 0.000 1.505 81 H HN 0.608 nan 8.280 nan 0.000 0.530 82 G N 0.556 109.429 108.800 0.122 0.000 2.383 82 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.229 82 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.229 82 G C 0.816 175.700 174.900 -0.026 0.000 1.089 82 G CA 0.433 45.525 45.100 -0.014 0.000 0.640 82 G HN 0.471 nan 8.290 nan 0.000 0.510 83 Y N 1.984 122.505 120.300 0.368 0.000 2.529 83 Y HA 0.381 4.931 4.550 -0.000 0.000 0.290 83 Y C 1.421 177.499 175.900 0.297 0.000 1.177 83 Y CA 0.653 58.907 58.100 0.256 0.000 1.305 83 Y CB 0.326 38.882 38.460 0.160 0.000 1.047 83 Y HN 0.203 nan 8.280 nan 0.000 0.522 84 D N -1.800 118.809 120.400 0.348 0.000 2.553 84 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 84 D C 0.011 176.292 176.300 -0.033 0.000 1.062 84 D CA -0.292 53.827 54.000 0.199 0.000 1.085 84 D CB 2.714 43.559 40.800 0.076 0.000 1.350 84 D HN -0.190 nan 8.370 nan 0.000 0.575 85 V N 0.802 120.593 119.914 -0.205 0.000 3.432 85 V HA 0.261 4.380 4.120 -0.000 0.000 0.298 85 V C -0.678 175.031 176.094 -0.641 0.000 1.464 85 V CA 0.018 62.045 62.300 -0.456 0.000 1.046 85 V CB -0.142 31.335 31.823 -0.577 0.000 0.887 85 V HN 0.262 nan 8.190 nan 0.000 0.441 86 F N -0.344 119.489 119.950 -0.195 0.000 2.541 86 F HA 0.627 5.153 4.527 -0.000 0.000 0.331 86 F C 0.000 175.523 175.800 -0.462 0.000 1.057 86 F CA -1.100 56.707 58.000 -0.322 0.000 0.975 86 F CB 1.323 40.073 39.000 -0.417 0.000 1.246 86 F HN -0.272 nan 8.300 nan 0.000 0.484 87 I N 2.001 122.470 120.570 -0.168 0.000 2.389 87 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 87 I C -0.540 175.435 176.117 -0.235 0.000 0.999 87 I CA -0.654 60.538 61.300 -0.180 0.000 1.129 87 I CB 0.968 38.910 38.000 -0.097 0.000 1.288 87 I HN 0.476 nan 8.210 nan 0.000 0.444 88 H N 4.782 123.848 119.070 -0.006 0.000 2.481 88 H HA 0.686 5.242 4.556 -0.000 0.000 0.339 88 H C -0.401 174.804 175.328 -0.204 0.000 1.131 88 H CA -0.717 55.285 56.048 -0.075 0.000 1.301 88 H CB 2.061 31.807 29.762 -0.027 0.000 1.476 88 H HN 0.658 nan 8.280 nan 0.000 0.529 89 A N 3.093 125.725 122.820 -0.312 0.000 2.385 89 A HA 0.502 4.822 4.320 -0.000 0.000 0.290 89 A C -0.288 177.161 177.584 -0.225 0.000 1.094 89 A CA -0.674 51.062 52.037 -0.500 0.000 0.729 89 A CB 1.226 19.223 19.000 -1.673 0.000 1.194 89 A HN 0.755 nan 8.150 nan 0.000 0.442 90 R N 1.979 122.495 120.500 0.026 0.000 2.574 90 R HA 0.562 4.902 4.340 -0.000 0.000 0.288 90 R C -1.017 175.229 176.300 -0.091 0.000 1.004 90 R CA -0.580 55.523 56.100 0.005 0.000 0.895 90 R CB 1.511 31.785 30.300 -0.043 0.000 1.191 90 R HN 0.822 nan 8.270 nan 0.000 0.444 91 R N 2.722 123.025 120.500 -0.329 0.000 2.387 91 R HA 0.171 4.511 4.340 -0.000 0.000 0.314 91 R C -0.857 175.291 176.300 -0.253 0.000 0.958 91 R CA -0.536 55.258 56.100 -0.511 0.000 0.846 91 R CB 1.361 30.945 30.300 -1.193 0.000 1.147 91 R HN 0.516 nan 8.270 nan 0.000 0.447 92 E N 2.255 122.358 120.200 -0.163 0.000 2.148 92 E HA 0.018 4.368 4.350 -0.000 0.000 0.308 92 E C -0.595 175.951 176.600 -0.091 0.000 1.278 92 E CA 0.105 56.445 56.400 -0.100 0.000 1.368 92 E CB 0.175 29.838 29.700 -0.062 0.000 1.229 92 E HN 0.517 nan 8.360 nan 0.000 0.494 93 S N 2.061 117.701 115.700 -0.100 0.000 2.443 93 S HA 0.197 4.667 4.470 -0.000 0.000 0.284 93 S C -1.800 172.776 174.600 -0.039 0.000 1.206 93 S CA -1.239 56.923 58.200 -0.064 0.000 1.074 93 S CB 0.715 63.886 63.200 -0.048 0.000 0.963 93 S HN 0.164 nan 8.310 nan 0.000 0.501 94 P HA 0.241 nan 4.420 nan 0.000 0.218 94 P C -0.222 177.067 177.300 -0.017 0.000 1.793 94 P CA -0.082 63.004 63.100 -0.024 0.000 0.941 94 P CB 0.394 32.083 31.700 -0.019 0.000 1.919 95 Q N -0.900 118.889 119.800 -0.018 0.000 2.451 95 Q HA 0.048 4.387 4.340 -0.000 0.000 0.216 95 Q C 0.576 176.552 176.000 -0.041 0.000 0.746 95 Q CA 0.322 56.116 55.803 -0.016 0.000 0.940 95 Q CB -0.116 28.627 28.738 0.009 0.000 1.311 95 Q HN 0.206 nan 8.270 nan 0.000 0.481 96 S N 2.499 118.173 115.700 -0.043 0.000 2.671 96 S HA 0.033 4.503 4.470 -0.000 0.000 0.331 96 S C 0.814 175.366 174.600 -0.080 0.000 1.182 96 S CA 0.208 58.356 58.200 -0.086 0.000 1.276 96 S CB -0.044 63.132 63.200 -0.042 0.000 1.360 96 S HN 0.160 nan 8.310 nan 0.000 0.563 97 Q N 2.992 122.735 119.800 -0.095 0.000 2.356 97 Q HA 0.153 4.493 4.340 -0.000 0.000 0.205 97 Q C 1.252 177.199 176.000 -0.089 0.000 0.901 97 Q CA 0.003 55.760 55.803 -0.078 0.000 0.938 97 Q CB 0.356 29.055 28.738 -0.066 0.000 1.081 97 Q HN 0.779 nan 8.270 nan 0.000 0.517 98 G N 1.225 109.949 108.800 -0.126 0.000 2.651 98 G HA2 0.189 4.149 3.960 -0.000 0.000 0.260 98 G HA3 0.189 4.149 3.960 -0.000 0.000 0.260 98 G C -0.524 174.324 174.900 -0.086 0.000 1.216 98 G CA -0.367 44.649 45.100 -0.139 0.000 0.913 98 G HN -0.001 nan 8.290 nan 0.000 0.535 99 K N -0.669 119.683 120.400 -0.079 0.000 2.156 99 K HA 0.327 4.647 4.320 -0.000 0.000 0.254 99 K C -0.561 176.060 176.600 0.035 0.000 0.950 99 K CA -0.671 55.608 56.287 -0.013 0.000 0.849 99 K CB 1.781 34.267 32.500 -0.022 0.000 1.100 99 K HN 0.314 nan 8.250 nan 0.000 0.434 100 F N 1.921 121.827 119.950 -0.072 0.000 2.623 100 F HA -0.001 4.526 4.527 -0.000 0.000 0.383 100 F C 0.615 176.385 175.800 -0.050 0.000 1.077 100 F CA 0.054 58.026 58.000 -0.046 0.000 1.268 100 F CB 0.421 39.404 39.000 -0.028 0.000 1.053 100 F HN 0.645 nan 8.300 nan 0.000 0.571 101 A N 4.201 126.702 122.820 -0.532 0.000 2.564 101 A HA 0.491 4.811 4.320 -0.000 0.000 0.279 101 A C 1.360 178.507 177.584 -0.728 0.000 1.232 101 A CA 0.295 52.039 52.037 -0.488 0.000 0.950 101 A CB -0.832 18.020 19.000 -0.246 0.000 1.138 101 A HN 1.784 nan 8.150 nan 0.000 0.526 102 G N -0.169 107.632 108.800 -1.664 0.000 2.179 102 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 102 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 102 G C -0.328 174.260 174.900 -0.519 0.000 0.977 102 G CA 0.185 44.593 45.100 -1.153 0.000 0.641 102 G HN 0.498 nan 8.290 nan 0.000 0.533 103 D N 1.355 121.513 120.400 -0.404 0.000 2.348 103 D HA 0.491 5.131 4.640 -0.000 0.000 0.253 103 D C 0.694 176.975 176.300 -0.032 0.000 1.161 103 D CA 0.819 54.667 54.000 -0.253 0.000 0.876 103 D CB 1.088 41.510 40.800 -0.629 0.000 1.160 103 D HN 0.805 nan 8.370 nan 0.000 0.459 104 K N 0.509 120.759 120.400 -0.251 0.000 2.555 104 K HA 0.606 4.926 4.320 -0.000 0.000 0.279 104 K C -1.550 174.769 176.600 -0.469 0.000 0.986 104 K CA -0.850 55.290 56.287 -0.245 0.000 0.880 104 K CB 1.320 33.682 32.500 -0.230 0.000 1.474 104 K HN 0.108 nan 8.250 nan 0.000 0.433 105 F N -0.106 119.788 119.950 -0.094 0.000 2.593 105 F HA 0.485 5.012 4.527 -0.000 0.000 0.320 105 F C -0.049 175.636 175.800 -0.192 0.000 1.060 105 F CA -0.672 57.298 58.000 -0.050 0.000 0.940 105 F CB 2.248 41.281 39.000 0.054 0.000 1.268 105 F HN 0.548 nan 8.300 nan 0.000 0.475 106 H N 0.496 119.744 119.070 0.295 0.000 2.797 106 H HA 0.719 5.274 4.556 -0.000 0.000 0.372 106 H C -1.125 174.298 175.328 0.158 0.000 1.168 106 H CA -0.940 55.223 56.048 0.192 0.000 1.163 106 H CB 2.496 32.358 29.762 0.168 0.000 1.778 106 H HN 0.338 nan 8.280 nan 0.000 0.551 107 I N 1.514 122.268 120.570 0.306 0.000 2.447 107 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 107 I C -0.722 175.543 176.117 0.248 0.000 1.023 107 I CA -0.400 60.998 61.300 0.163 0.000 1.083 107 I CB 1.878 39.838 38.000 -0.067 0.000 1.245 107 I HN 0.428 nan 8.210 nan 0.000 0.434 108 S N 5.665 121.489 115.700 0.206 0.000 2.478 108 S HA 0.747 5.217 4.470 -0.000 0.000 0.312 108 S C -0.387 174.349 174.600 0.225 0.000 1.094 108 S CA -0.667 57.643 58.200 0.183 0.000 1.081 108 S CB 1.938 65.204 63.200 0.110 0.000 1.007 108 S HN 0.483 nan 8.310 nan 0.000 0.475 109 V N 1.010 121.042 119.914 0.197 0.000 3.114 109 V HA 0.691 4.811 4.120 -0.000 0.000 0.308 109 V C -0.615 175.545 176.094 0.110 0.000 1.168 109 V CA -1.409 61.006 62.300 0.192 0.000 1.015 109 V CB 1.408 33.332 31.823 0.169 0.000 1.050 109 V HN 0.636 nan 8.190 nan 0.000 0.433 110 L N 3.195 124.471 121.223 0.087 0.000 2.601 110 L HA 0.258 4.598 4.340 -0.000 0.000 0.277 110 L C 2.124 179.013 176.870 0.031 0.000 1.219 110 L CA 1.080 55.948 54.840 0.048 0.000 0.915 110 L CB 0.015 42.097 42.059 0.038 0.000 1.160 110 L HN 0.994 nan 8.230 nan 0.000 0.494 111 R N 3.020 123.529 120.500 0.016 0.000 2.153 111 R HA -0.182 4.158 4.340 -0.000 0.000 0.252 111 R C 0.168 176.455 176.300 -0.021 0.000 1.158 111 R CA 1.691 57.787 56.100 -0.006 0.000 0.975 111 R CB -0.278 30.016 30.300 -0.010 0.000 0.871 111 R HN 0.773 nan 8.270 nan 0.000 0.450 115 P HA -0.183 nan 4.420 nan 0.000 0.216 115 P C 1.108 178.416 177.300 0.013 0.000 1.150 115 P CA 1.675 64.609 63.100 -0.277 0.000 0.837 115 P CB 0.153 31.805 31.700 -0.080 0.000 0.786 116 Q N 0.069 119.867 119.800 -0.002 0.000 2.083 116 Q HA -0.001 4.339 4.340 -0.000 0.000 0.198 116 Q C 2.472 178.477 176.000 0.009 0.000 0.969 116 Q CA 1.902 57.714 55.803 0.016 0.000 0.838 116 Q CB -1.373 27.361 28.738 -0.007 0.000 0.900 116 Q HN 0.225 nan 8.270 nan 0.000 0.436 117 A N -0.151 122.678 122.820 0.015 0.000 1.898 117 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 117 A C 1.957 179.555 177.584 0.023 0.000 1.181 117 A CA 1.149 53.161 52.037 -0.041 0.000 0.620 117 A CB -0.847 18.160 19.000 0.012 0.000 0.819 117 A HN 0.425 nan 8.150 nan 0.000 0.442 118 F N 0.657 120.696 119.950 0.148 0.000 2.102 118 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 118 F C 2.545 178.410 175.800 0.108 0.000 1.105 118 F CA 2.378 60.533 58.000 0.258 0.000 1.239 118 F CB -0.366 38.810 39.000 0.293 0.000 0.991 118 F HN 0.410 nan 8.300 nan 0.000 0.474 119 Q N 0.425 120.379 119.800 0.257 0.000 2.061 119 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 119 Q C 2.266 178.225 176.000 -0.067 0.000 0.984 119 Q CA 1.864 57.740 55.803 0.121 0.000 0.846 119 Q CB -0.486 28.340 28.738 0.147 0.000 0.902 119 Q HN 0.492 nan 8.270 nan 0.000 0.421 120 A N 0.666 123.426 122.820 -0.101 0.000 1.940 120 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 120 A C 1.955 179.377 177.584 -0.270 0.000 1.176 120 A CA 1.422 53.355 52.037 -0.172 0.000 0.631 120 A CB -0.521 18.362 19.000 -0.194 0.000 0.814 120 A HN 0.489 nan 8.150 nan 0.000 0.446 121 L N 0.279 121.276 121.223 -0.376 0.000 2.529 121 L HA -0.041 4.299 4.340 -0.000 0.000 0.223 121 L C 2.682 179.262 176.870 -0.483 0.000 1.113 121 L CA 0.800 55.337 54.840 -0.505 0.000 0.861 121 L CB -0.391 41.244 42.059 -0.707 0.000 1.012 121 L HN 0.537 nan 8.230 nan 0.000 0.461 122 S N 0.705 116.138 115.700 -0.444 0.000 2.380 122 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 122 S C 2.126 176.706 174.600 -0.032 0.000 1.043 122 S CA 1.408 59.447 58.200 -0.268 0.000 1.038 122 S CB -1.264 61.824 63.200 -0.188 0.000 0.872 122 S HN 0.454 nan 8.310 nan 0.000 0.456 123 G N 1.828 110.577 108.800 -0.084 0.000 2.440 123 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.218 123 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.218 123 G C 1.461 176.346 174.900 -0.025 0.000 1.154 123 G CA 1.082 46.168 45.100 -0.024 0.000 0.767 123 G HN 0.512 nan 8.290 nan 0.000 0.552 124 L N -0.164 120.974 121.223 -0.142 0.000 2.049 124 L HA 0.107 4.446 4.340 -0.000 0.000 0.203 124 L C 2.892 179.705 176.870 -0.095 0.000 1.074 124 L CA 0.386 55.148 54.840 -0.130 0.000 0.749 124 L CB -0.499 41.331 42.059 -0.382 0.000 0.907 124 L HN 0.134 nan 8.230 nan 0.000 0.439 125 L N -1.044 119.963 121.223 -0.360 0.000 2.137 125 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 125 L C 1.963 178.437 176.870 -0.661 0.000 1.085 125 L CA 1.537 55.959 54.840 -0.698 0.000 0.760 125 L CB -0.440 40.802 42.059 -1.362 0.000 0.893 125 L HN 0.224 nan 8.230 nan 0.000 0.434 126 F N -1.138 118.668 119.950 -0.239 0.000 2.695 126 F HA 0.132 4.659 4.527 -0.000 0.000 0.303 126 F C 1.610 177.462 175.800 0.087 0.000 1.091 126 F CA -0.308 57.581 58.000 -0.185 0.000 1.300 126 F CB 0.146 39.110 39.000 -0.060 0.000 1.071 126 F HN -0.147 nan 8.300 nan 0.000 0.578 127 S N 1.370 117.188 115.700 0.195 0.000 2.558 127 S HA -0.071 4.399 4.470 -0.000 0.000 0.288 127 S C 1.577 176.338 174.600 0.269 0.000 1.318 127 S CA -0.236 58.090 58.200 0.210 0.000 1.056 127 S CB 0.490 63.787 63.200 0.162 0.000 0.853 127 S HN 0.625 nan 8.310 nan 0.000 0.505 128 E N 2.541 122.880 120.200 0.232 0.000 2.268 128 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 128 E C 0.239 176.938 176.600 0.166 0.000 0.995 128 E CA 1.016 57.538 56.400 0.204 0.000 0.836 128 E CB -0.097 29.695 29.700 0.154 0.000 0.763 128 E HN 0.644 nan 8.360 nan 0.000 0.491 129 D N 1.121 121.625 120.400 0.175 0.000 2.349 129 D HA 0.004 4.644 4.640 -0.000 0.000 0.214 129 D C 0.352 176.779 176.300 0.211 0.000 1.063 129 D CA 0.188 54.297 54.000 0.183 0.000 0.847 129 D CB 0.417 41.317 40.800 0.165 0.000 0.933 129 D HN 0.049 nan 8.370 nan 0.000 0.513 130 S N 1.899 117.635 115.700 0.061 0.000 2.549 130 S HA 0.059 4.529 4.470 -0.000 0.000 0.286 130 S C -1.613 172.811 174.600 -0.293 0.000 1.314 130 S CA -0.943 57.007 58.200 -0.416 0.000 1.062 130 S CB 1.345 64.302 63.200 -0.406 0.000 0.865 130 S HN -0.101 nan 8.310 nan 0.000 0.498 131 P HA 0.138 nan 4.420 nan 0.000 0.240 131 P C -0.369 176.942 177.300 0.018 0.000 1.190 131 P CA 0.106 63.117 63.100 -0.148 0.000 0.781 131 P CB 0.053 31.530 31.700 -0.371 0.000 0.931 132 V N 2.336 122.165 119.914 -0.142 0.000 2.368 132 V HA 0.093 4.213 4.120 -0.000 0.000 0.266 132 V C 1.023 177.331 176.094 0.356 0.000 1.045 132 V CA 0.226 62.622 62.300 0.160 0.000 0.899 132 V CB 0.822 32.740 31.823 0.157 0.000 1.006 132 V HN 0.001 nan 8.190 nan 0.000 0.470 133 D N 3.224 123.814 120.400 0.318 0.000 2.305 133 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 133 D C 0.793 177.263 176.300 0.283 0.000 0.974 133 D CA 0.734 54.866 54.000 0.220 0.000 0.871 133 D CB 0.796 41.634 40.800 0.063 0.000 0.947 133 D HN 0.467 nan 8.370 nan 0.000 0.516 134 K N 0.705 121.319 120.400 0.357 0.000 2.507 134 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 134 K C -1.461 175.474 176.600 0.558 0.000 0.943 134 K CA -0.758 55.703 56.287 0.289 0.000 0.794 134 K CB 1.980 34.528 32.500 0.081 0.000 1.188 134 K HN -0.040 nan 8.250 nan 0.000 0.428 135 W N 2.399 123.912 121.300 0.355 0.000 2.988 135 W HA 0.519 5.179 4.660 -0.000 0.000 0.355 135 W C -1.895 174.789 176.519 0.274 0.000 1.233 135 W CA -0.950 56.581 57.345 0.309 0.000 1.176 135 W CB 0.572 30.142 29.460 0.184 0.000 1.477 135 W HN 0.546 nan 8.180 nan 0.000 0.582 136 K N 0.140 120.900 120.400 0.600 0.000 2.536 136 K HA 0.764 5.084 4.320 -0.000 0.000 0.269 136 K C -1.808 175.071 176.600 0.465 0.000 0.965 136 K CA -0.900 55.593 56.287 0.343 0.000 0.860 136 K CB 2.331 34.874 32.500 0.072 0.000 1.423 136 K HN 0.302 nan 8.250 nan 0.000 0.438 137 V N 0.318 120.431 119.914 0.332 0.000 2.735 137 V HA 0.406 4.526 4.120 -0.000 0.000 0.310 137 V C -0.075 176.097 176.094 0.131 0.000 1.061 137 V CA -0.990 61.378 62.300 0.112 0.000 0.913 137 V CB 1.689 33.583 31.823 0.118 0.000 1.005 137 V HN 0.987 nan 8.190 nan 0.000 0.428 138 T N -0.085 114.471 114.554 0.003 0.000 2.916 138 T HA 0.239 4.589 4.350 -0.000 0.000 0.303 138 T C -0.262 174.406 174.700 -0.052 0.000 1.025 138 T CA -0.262 61.777 62.100 -0.102 0.000 1.142 138 T CB 1.103 69.879 68.868 -0.154 0.000 0.947 138 T HN 0.812 nan 8.240 nan 0.000 0.544 142 K N 0.772 121.114 120.400 -0.098 0.000 2.211 142 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 142 K C 1.777 178.308 176.600 -0.115 0.000 1.050 142 K CA 1.210 57.431 56.287 -0.110 0.000 0.945 142 K CB 0.297 32.714 32.500 -0.138 0.000 0.732 142 K HN -0.003 nan 8.250 nan 0.000 0.451 143 V N 0.421 120.262 119.914 -0.121 0.000 2.515 143 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 143 V C 2.022 178.070 176.094 -0.077 0.000 1.058 143 V CA 1.330 63.559 62.300 -0.118 0.000 1.064 143 V CB -0.166 31.589 31.823 -0.114 0.000 0.675 143 V HN 0.077 nan 8.190 nan 0.000 0.461 144 V N -0.410 119.467 119.914 -0.062 0.000 2.302 144 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 144 V C 2.427 178.495 176.094 -0.044 0.000 1.036 144 V CA 1.733 64.006 62.300 -0.045 0.000 1.020 144 V CB -0.694 31.107 31.823 -0.036 0.000 0.657 144 V HN 0.534 nan 8.190 nan 0.000 0.453 145 Q N 0.088 119.858 119.800 -0.050 0.000 2.112 145 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 145 Q C 1.856 177.830 176.000 -0.043 0.000 0.987 145 Q CA 1.783 57.558 55.803 -0.047 0.000 0.858 145 Q CB -0.221 28.484 28.738 -0.056 0.000 0.905 145 Q HN 0.670 nan 8.270 nan 0.000 0.420 146 Q N -0.570 119.199 119.800 -0.051 0.000 2.247 146 Q HA 0.315 4.655 4.340 -0.000 0.000 0.205 146 Q C -0.093 175.886 176.000 -0.034 0.000 0.896 146 Q CA 0.136 55.915 55.803 -0.041 0.000 0.950 146 Q CB 0.615 29.325 28.738 -0.048 0.000 1.054 146 Q HN 0.372 nan 8.270 nan 0.000 0.482 147 A N 1.618 124.418 122.820 -0.034 0.000 2.511 147 A HA -0.266 4.054 4.320 -0.000 0.000 0.297 147 A C -0.015 177.552 177.584 -0.028 0.000 1.476 147 A CA 0.899 52.920 52.037 -0.027 0.000 0.757 147 A CB -1.363 17.627 19.000 -0.017 0.000 1.072 147 A HN 0.458 nan 8.150 nan 0.000 0.413 148 R N -0.069 120.405 120.500 -0.043 0.000 2.312 148 R HA 0.513 4.853 4.340 -0.000 0.000 0.311 148 R C -0.105 176.170 176.300 -0.040 0.000 1.004 148 R CA -0.547 55.525 56.100 -0.047 0.000 0.902 148 R CB 1.083 31.333 30.300 -0.083 0.000 1.073 148 R HN 0.318 nan 8.270 nan 0.000 0.457 149 V N 3.676 123.575 119.914 -0.025 0.000 2.446 149 V HA 0.005 4.125 4.120 -0.000 0.000 0.276 149 V C 0.214 176.295 176.094 -0.022 0.000 1.030 149 V CA 0.656 62.946 62.300 -0.017 0.000 1.033 149 V CB 1.187 33.007 31.823 -0.004 0.000 0.993 149 V HN 0.726 nan 8.190 nan 0.000 0.477 150 S N 6.122 121.808 115.700 -0.024 0.000 2.457 150 S HA 0.464 4.934 4.470 -0.000 0.000 0.216 150 S C 0.529 175.126 174.600 -0.005 0.000 1.392 150 S CA -0.554 57.632 58.200 -0.023 0.000 1.102 150 S CB 0.069 63.244 63.200 -0.040 0.000 1.114 150 S HN 0.645 nan 8.310 nan 0.000 0.484 151 L N 2.898 124.123 121.223 0.004 0.000 2.638 151 L HA 0.514 4.854 4.340 -0.000 0.000 0.232 151 L C 1.205 178.090 176.870 0.025 0.000 1.099 151 L CA 0.207 55.055 54.840 0.013 0.000 0.883 151 L CB 0.542 42.609 42.059 0.013 0.000 1.136 151 L HN 0.667 nan 8.230 nan 0.000 0.492 152 G N -2.489 106.326 108.800 0.025 0.000 2.548 152 G HA2 0.460 4.420 3.960 -0.000 0.000 0.301 152 G HA3 0.460 4.420 3.960 -0.000 0.000 0.301 152 G C -0.611 174.310 174.900 0.035 0.000 1.349 152 G CA -0.161 44.963 45.100 0.040 0.000 0.792 152 G HN 0.011 nan 8.290 nan 0.000 0.481 153 A N -1.084 121.765 122.820 0.049 0.000 2.560 153 A HA -0.179 4.141 4.320 -0.000 0.000 0.299 153 A C 1.364 179.033 177.584 0.141 0.000 1.484 153 A CA 2.061 54.117 52.037 0.031 0.000 0.749 153 A CB -1.534 17.279 19.000 -0.313 0.000 1.072 153 A HN 0.842 nan 8.150 nan 0.000 0.426 154 Q N -1.473 118.435 119.800 0.179 0.000 2.435 154 Q HA 0.385 4.725 4.340 -0.000 0.000 0.207 154 Q C -0.004 175.987 176.000 -0.015 0.000 0.956 154 Q CA 1.212 57.053 55.803 0.063 0.000 0.917 154 Q CB 0.180 28.898 28.738 -0.034 0.000 0.997 154 Q HN 0.818 nan 8.270 nan 0.000 0.497 155 F N -1.072 118.997 119.950 0.198 0.000 2.551 155 F HA 0.533 5.060 4.527 -0.000 0.000 0.316 155 F C -0.185 175.752 175.800 0.228 0.000 1.089 155 F CA -0.889 57.238 58.000 0.212 0.000 0.915 155 F CB 2.363 41.415 39.000 0.087 0.000 1.186 155 F HN -0.447 nan 8.300 nan 0.000 0.456 156 T N 4.116 118.898 114.554 0.381 0.000 2.879 156 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 156 T C -0.888 173.856 174.700 0.073 0.000 0.993 156 T CA -0.594 61.616 62.100 0.184 0.000 0.975 156 T CB 1.071 69.932 68.868 -0.012 0.000 0.981 156 T HN 0.329 nan 8.240 nan 0.000 0.439 157 L N 3.689 124.912 121.223 0.000 0.000 2.298 157 L HA 0.531 4.870 4.340 -0.000 0.000 0.284 157 L C -0.944 175.936 176.870 0.015 0.000 1.013 157 L CA -1.057 53.864 54.840 0.134 0.000 0.824 157 L CB 0.796 43.006 42.059 0.251 0.000 1.221 157 L HN 0.634 nan 8.230 nan 0.000 0.418 158 Y N 3.817 124.286 120.300 0.281 0.000 2.310 158 Y HA 0.568 5.118 4.550 -0.000 0.000 0.326 158 Y C 0.324 176.398 175.900 0.291 0.000 1.151 158 Y CA -0.318 57.902 58.100 0.200 0.000 1.195 158 Y CB 1.412 39.869 38.460 -0.004 0.000 1.210 158 Y HN 0.365 nan 8.280 nan 0.000 0.483 159 I N 3.755 124.634 120.570 0.514 0.000 2.686 159 I HA 0.436 4.606 4.170 -0.000 0.000 0.295 159 I C -1.121 175.350 176.117 0.589 0.000 1.114 159 I CA -1.080 60.545 61.300 0.541 0.000 1.038 159 I CB 2.507 40.840 38.000 0.554 0.000 1.238 159 I HN 0.599 nan 8.210 nan 0.000 0.420 160 K N 5.679 126.400 120.400 0.536 0.000 2.527 160 K HA 0.617 4.937 4.320 -0.000 0.000 0.260 160 K C -3.132 173.560 176.600 0.152 0.000 0.937 160 K CA -1.743 54.763 56.287 0.366 0.000 0.826 160 K CB 2.380 35.060 32.500 0.299 0.000 1.359 160 K HN 0.088 nan 8.250 nan 0.000 0.434 161 P HA -0.100 nan 4.420 nan 0.000 0.266 161 P C -0.295 176.731 177.300 -0.457 0.000 1.193 161 P CA 0.266 63.017 63.100 -0.581 0.000 0.770 161 P CB 0.604 31.768 31.700 -0.893 0.000 0.836 162 D N 1.464 121.498 120.400 -0.610 0.000 2.162 162 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 162 D C 0.338 176.490 176.300 -0.247 0.000 0.967 162 D CA 0.958 54.653 54.000 -0.507 0.000 0.840 162 D CB -0.313 40.133 40.800 -0.589 0.000 0.972 162 D HN 0.348 nan 8.370 nan 0.000 0.482 163 Q N 1.118 120.795 119.800 -0.205 0.000 2.332 163 Q HA 0.036 4.376 4.340 -0.000 0.000 0.263 163 Q C 0.918 176.839 176.000 -0.132 0.000 0.979 163 Q CA 0.028 55.749 55.803 -0.137 0.000 0.885 163 Q CB 1.742 30.403 28.738 -0.127 0.000 1.218 163 Q HN 0.398 nan 8.270 nan 0.000 0.405 164 E N 2.993 123.138 120.200 -0.092 0.000 2.187 164 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 164 E C 0.921 177.473 176.600 -0.080 0.000 1.004 164 E CA 1.397 57.751 56.400 -0.077 0.000 0.813 164 E CB 0.229 29.898 29.700 -0.052 0.000 0.736 164 E HN 0.625 nan 8.360 nan 0.000 0.468 165 N N -0.349 118.299 118.700 -0.085 0.000 2.449 165 N HA -0.051 4.689 4.740 -0.000 0.000 0.191 165 N C -0.096 175.345 175.510 -0.115 0.000 1.161 165 N CA 0.863 53.864 53.050 -0.082 0.000 0.863 165 N CB 0.570 39.018 38.487 -0.065 0.000 0.980 165 N HN -0.096 nan 8.380 nan 0.000 0.458 166 S N -0.515 115.091 115.700 -0.156 0.000 3.593 166 S HA -0.154 4.316 4.470 -0.000 0.000 0.301 166 S C -0.462 173.962 174.600 -0.295 0.000 1.209 166 S CA 0.432 58.501 58.200 -0.217 0.000 0.878 166 S CB -1.532 61.571 63.200 -0.162 0.000 1.000 166 S HN 0.665 nan 8.310 nan 0.000 0.578 167 Q N -0.296 119.321 119.800 -0.304 0.000 2.282 167 Q HA 0.489 4.829 4.340 -0.000 0.000 0.260 167 Q C -0.643 175.177 176.000 -0.300 0.000 0.964 167 Q CA -0.519 55.035 55.803 -0.416 0.000 0.880 167 Q CB 1.088 29.432 28.738 -0.658 0.000 1.286 167 Q HN 0.475 nan 8.270 nan 0.000 0.445 168 Y N 1.157 121.408 120.300 -0.082 0.000 2.402 168 Y HA 0.040 4.590 4.550 -0.000 0.000 0.333 168 Y C 1.010 176.979 175.900 0.114 0.000 1.076 168 Y CA -0.284 57.880 58.100 0.106 0.000 1.299 168 Y CB 0.849 39.506 38.460 0.328 0.000 1.197 168 Y HN 0.540 nan 8.280 nan 0.000 0.517 169 S N 1.719 117.607 115.700 0.314 0.000 2.601 169 S HA 0.450 4.920 4.470 -0.000 0.000 0.271 169 S C 1.052 175.843 174.600 0.318 0.000 1.305 169 S CA -0.454 57.899 58.200 0.255 0.000 1.022 169 S CB 1.671 64.993 63.200 0.203 0.000 0.940 169 S HN 0.845 nan 8.310 nan 0.000 0.525 170 A N 2.312 125.276 122.820 0.240 0.000 1.933 170 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 170 A C 2.427 180.128 177.584 0.195 0.000 1.175 170 A CA 1.853 54.006 52.037 0.194 0.000 0.628 170 A CB -1.588 17.485 19.000 0.122 0.000 0.814 170 A HN 1.329 nan 8.150 nan 0.000 0.444 171 S N -1.261 114.557 115.700 0.197 0.000 2.383 171 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 171 S C 1.815 176.575 174.600 0.266 0.000 1.026 171 S CA 1.369 59.692 58.200 0.205 0.000 0.981 171 S CB -0.684 62.617 63.200 0.168 0.000 0.818 171 S HN 0.522 nan 8.310 nan 0.000 0.472 172 F N 2.179 122.231 119.950 0.170 0.000 2.163 172 F HA 0.225 4.752 4.527 -0.000 0.000 0.297 172 F C 1.962 177.871 175.800 0.182 0.000 1.094 172 F CA 0.878 58.989 58.000 0.184 0.000 1.290 172 F CB -0.341 38.796 39.000 0.229 0.000 1.017 172 F HN 0.126 nan 8.300 nan 0.000 0.483 173 L N -0.353 121.021 121.223 0.252 0.000 2.046 173 L HA -0.281 4.059 4.340 -0.000 0.000 0.208 173 L C 2.759 179.626 176.870 -0.006 0.000 1.077 173 L CA 1.826 56.711 54.840 0.076 0.000 0.747 173 L CB -1.085 41.035 42.059 0.102 0.000 0.896 173 L HN 0.339 nan 8.230 nan 0.000 0.432 174 H N 0.735 119.790 119.070 -0.026 0.000 2.321 174 H HA -0.225 4.331 4.556 -0.000 0.000 0.300 174 H C 2.285 177.594 175.328 -0.032 0.000 1.087 174 H CA 1.954 57.978 56.048 -0.039 0.000 1.319 174 H CB 0.217 29.965 29.762 -0.023 0.000 1.379 174 H HN 0.229 nan 8.280 nan 0.000 0.501 175 K N -0.088 120.183 120.400 -0.215 0.000 2.057 175 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 175 K C 2.125 178.663 176.600 -0.102 0.000 1.049 175 K CA 1.761 57.932 56.287 -0.193 0.000 0.931 175 K CB 0.071 32.507 32.500 -0.107 0.000 0.714 175 K HN 0.259 nan 8.250 nan 0.000 0.440 176 T N 0.558 114.959 114.554 -0.255 0.000 2.746 176 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 176 T C 1.807 176.449 174.700 -0.096 0.000 1.039 176 T CA 1.431 63.423 62.100 -0.179 0.000 1.142 176 T CB -0.178 68.582 68.868 -0.180 0.000 0.866 176 T HN 0.351 nan 8.240 nan 0.000 0.444 177 R N 0.703 121.130 120.500 -0.122 0.000 2.075 177 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 177 R C 2.483 178.705 176.300 -0.131 0.000 1.126 177 R CA 1.124 57.155 56.100 -0.114 0.000 0.963 177 R CB -0.113 30.139 30.300 -0.080 0.000 0.858 177 R HN 0.316 nan 8.270 nan 0.000 0.435 178 Q N -0.301 119.420 119.800 -0.132 0.000 2.124 178 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 178 Q C 1.906 177.905 176.000 -0.001 0.000 0.977 178 Q CA 1.401 57.173 55.803 -0.052 0.000 0.850 178 Q CB -0.275 28.422 28.738 -0.068 0.000 0.901 178 Q HN 0.327 nan 8.270 nan 0.000 0.429 179 F N 1.159 120.977 119.950 -0.219 0.000 2.075 179 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 179 F C 2.052 177.512 175.800 -0.567 0.000 1.113 179 F CA 0.837 58.455 58.000 -0.638 0.000 1.218 179 F CB -0.347 38.254 39.000 -0.665 0.000 0.984 179 F HN -0.049 nan 8.300 nan 0.000 0.472 180 I N 0.995 121.253 120.570 -0.520 0.000 2.208 180 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 180 I C 2.282 177.983 176.117 -0.693 0.000 1.097 180 I CA 1.644 62.486 61.300 -0.764 0.000 1.363 180 I CB -0.846 36.608 38.000 -0.910 0.000 1.051 180 I HN 0.245 nan 8.210 nan 0.000 0.413 181 E N -1.185 118.736 120.200 -0.464 0.000 2.208 181 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 181 E C 2.341 178.744 176.600 -0.329 0.000 0.988 181 E CA 1.137 57.342 56.400 -0.324 0.000 0.828 181 E CB -0.234 29.379 29.700 -0.146 0.000 0.763 181 E HN 0.484 nan 8.360 nan 0.000 0.478 182 C N 0.578 119.637 119.300 -0.402 0.000 2.457 182 C HA -0.036 4.424 4.460 -0.000 0.000 0.278 182 C C 2.469 177.148 174.990 -0.518 0.000 1.309 182 C CA 0.324 59.107 59.018 -0.392 0.000 1.735 182 C CB -0.733 26.750 27.740 -0.427 0.000 1.992 182 C HN 0.414 nan 8.230 nan 0.000 0.493 183 L N 0.228 121.019 121.223 -0.719 0.000 1.994 183 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 183 L C 2.814 179.349 176.870 -0.559 0.000 1.071 183 L CA 1.360 55.759 54.840 -0.735 0.000 0.745 183 L CB -0.873 40.665 42.059 -0.869 0.000 0.892 183 L HN 0.286 nan 8.230 nan 0.000 0.431 184 E N 0.465 120.379 120.200 -0.476 0.000 2.048 184 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 184 E C 2.344 178.826 176.600 -0.196 0.000 1.021 184 E CA 2.089 58.318 56.400 -0.284 0.000 0.825 184 E CB -0.330 29.235 29.700 -0.225 0.000 0.756 184 E HN 0.538 nan 8.360 nan 0.000 0.454 185 S N 0.364 115.950 115.700 -0.189 0.000 2.461 185 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 185 S C 1.914 176.413 174.600 -0.168 0.000 1.005 185 S CA 0.922 59.045 58.200 -0.127 0.000 0.942 185 S CB 0.012 63.155 63.200 -0.094 0.000 0.776 185 S HN 0.004 nan 8.310 nan 0.000 0.514 186 R N 1.448 121.796 120.500 -0.253 0.000 2.115 186 R HA 0.236 4.576 4.340 -0.000 0.000 0.230 186 R C 2.043 178.173 176.300 -0.283 0.000 1.111 186 R CA 1.268 57.214 56.100 -0.257 0.000 0.976 186 R CB -0.977 29.129 30.300 -0.323 0.000 0.870 186 R HN 0.529 nan 8.270 nan 0.000 0.445 187 L N -0.070 120.914 121.223 -0.397 0.000 2.044 187 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 187 L C 2.415 179.115 176.870 -0.283 0.000 1.075 187 L CA 1.629 56.154 54.840 -0.525 0.000 0.747 187 L CB -0.615 40.762 42.059 -1.136 0.000 0.903 187 L HN 0.365 nan 8.230 nan 0.000 0.435 188 S N -1.027 114.613 115.700 -0.100 0.000 2.406 188 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 188 S C 1.762 176.360 174.600 -0.003 0.000 1.020 188 S CA 0.612 58.853 58.200 0.069 0.000 0.965 188 S CB -0.234 63.049 63.200 0.138 0.000 0.798 188 S HN 0.321 nan 8.310 nan 0.000 0.488 189 E N 1.986 122.156 120.200 -0.051 0.000 2.265 189 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 189 E C 0.957 177.528 176.600 -0.049 0.000 0.996 189 E CA 0.501 56.873 56.400 -0.047 0.000 0.832 189 E CB -0.432 29.230 29.700 -0.064 0.000 0.756 189 E HN 0.642 nan 8.360 nan 0.000 0.491 190 N N 0.018 118.675 118.700 -0.070 0.000 2.276 190 N HA 0.030 4.770 4.740 -0.000 0.000 0.212 190 N C 0.644 176.132 175.510 -0.036 0.000 1.127 190 N CA 0.553 53.565 53.050 -0.064 0.000 0.834 190 N CB 0.922 39.348 38.487 -0.101 0.000 1.014 190 N HN 0.136 nan 8.380 nan 0.000 0.491 191 G N 1.045 109.839 108.800 -0.010 0.000 2.269 191 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.277 191 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.277 191 G C 0.290 175.212 174.900 0.037 0.000 1.008 191 G CA 0.219 45.331 45.100 0.019 0.000 0.774 191 G HN 0.204 nan 8.290 nan 0.000 0.511 192 V N 1.039 120.970 119.914 0.029 0.000 2.540 192 V HA 0.159 4.279 4.120 -0.000 0.000 0.297 192 V C 1.414 177.622 176.094 0.189 0.000 1.024 192 V CA 0.054 62.383 62.300 0.048 0.000 1.105 192 V CB 0.859 32.626 31.823 -0.093 0.000 0.938 192 V HN 0.338 nan 8.190 nan 0.000 0.482 193 I N 5.028 125.677 120.570 0.132 0.000 2.496 193 I HA 0.119 4.288 4.170 -0.000 0.000 0.285 193 I C 1.029 177.248 176.117 0.169 0.000 1.080 193 I CA 0.227 61.598 61.300 0.118 0.000 1.404 193 I CB 1.109 39.143 38.000 0.057 0.000 1.403 193 I HN 0.826 nan 8.210 nan 0.000 0.539 194 S N 4.779 120.511 115.700 0.054 0.000 2.572 194 S HA 0.386 4.856 4.470 -0.000 0.000 0.279 194 S C 0.305 174.910 174.600 0.009 0.000 1.341 194 S CA -0.436 57.724 58.200 -0.066 0.000 1.043 194 S CB 1.357 64.368 63.200 -0.314 0.000 0.887 194 S HN 0.769 nan 8.310 nan 0.000 0.516 195 G N 0.526 109.349 108.800 0.037 0.000 2.702 195 G HA2 0.502 4.462 3.960 -0.000 0.000 0.254 195 G HA3 0.502 4.462 3.960 -0.000 0.000 0.254 195 G C -0.945 173.959 174.900 0.007 0.000 1.380 195 G CA -0.693 44.431 45.100 0.040 0.000 1.042 195 G HN 0.727 nan 8.290 nan 0.000 0.557 196 Q N -0.608 119.204 119.800 0.021 0.000 2.348 196 Q HA 0.373 4.713 4.340 -0.000 0.000 0.265 196 Q C -0.119 175.899 176.000 0.030 0.000 0.998 196 Q CA -0.690 55.124 55.803 0.018 0.000 0.831 196 Q CB 0.701 29.453 28.738 0.023 0.000 1.251 196 Q HN 0.652 nan 8.270 nan 0.000 0.456 197 C N 7.437 126.753 119.300 0.027 0.000 2.611 197 C HA 0.333 4.793 4.460 -0.000 0.000 0.416 197 C C -1.831 173.210 174.990 0.084 0.000 1.366 197 C CA -1.126 57.931 59.018 0.064 0.000 1.761 197 C CB -0.315 27.469 27.740 0.073 0.000 2.619 197 C HN 0.723 nan 8.230 nan 0.000 0.606 198 P HA 0.116 nan 4.420 nan 0.000 0.271 198 P C 0.337 177.692 177.300 0.092 0.000 1.216 198 P CA 0.437 63.574 63.100 0.062 0.000 0.771 198 P CB 0.435 32.149 31.700 0.023 0.000 0.864 199 E N 1.381 121.623 120.200 0.070 0.000 2.273 199 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 199 E C 1.328 177.968 176.600 0.067 0.000 1.002 199 E CA 1.510 57.951 56.400 0.068 0.000 0.828 199 E CB -0.184 29.545 29.700 0.049 0.000 0.747 199 E HN 0.542 nan 8.360 nan 0.000 0.491 200 S N 0.181 115.924 115.700 0.071 0.000 2.631 200 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 200 S C 0.002 174.645 174.600 0.071 0.000 0.958 200 S CA -0.246 57.991 58.200 0.062 0.000 0.920 200 S CB 0.275 63.512 63.200 0.062 0.000 0.776 200 S HN -0.025 nan 8.310 nan 0.000 0.517 201 D N 0.946 121.413 120.400 0.112 0.000 2.467 201 D HA 0.686 5.326 4.640 -0.000 0.000 0.245 201 D C -0.410 175.973 176.300 0.139 0.000 1.038 201 D CA -0.495 53.590 54.000 0.142 0.000 1.038 201 D CB 2.111 43.065 40.800 0.258 0.000 1.278 201 D HN 0.191 nan 8.370 nan 0.000 0.564 202 V N -1.737 118.262 119.914 0.142 0.000 3.040 202 V HA 0.853 4.973 4.120 -0.000 0.000 0.312 202 V C -1.136 175.126 176.094 0.281 0.000 1.115 202 V CA -0.706 61.631 62.300 0.061 0.000 0.998 202 V CB 2.207 33.884 31.823 -0.242 0.000 1.042 202 V HN 0.827 nan 8.190 nan 0.000 0.433 203 H N 0.478 119.662 119.070 0.190 0.000 3.094 203 H HA 0.660 5.216 4.556 -0.000 0.000 0.346 203 H C -3.406 171.968 175.328 0.078 0.000 1.238 203 H CA -1.508 54.706 56.048 0.277 0.000 1.209 203 H CB 1.255 31.270 29.762 0.421 0.000 1.911 203 H HN 0.564 nan 8.280 nan 0.000 0.540 204 P HA 0.053 nan 4.420 nan 0.000 0.274 204 P C 1.020 178.277 177.300 -0.072 0.000 1.260 204 P CA -0.154 62.776 63.100 -0.283 0.000 0.793 204 P CB 1.197 32.536 31.700 -0.601 0.000 1.048 205 E N 0.884 121.044 120.200 -0.067 0.000 2.110 205 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 205 E C 1.032 177.690 176.600 0.097 0.000 0.988 205 E CA 1.492 57.906 56.400 0.022 0.000 0.804 205 E CB -0.532 29.161 29.700 -0.012 0.000 0.745 205 E HN 0.334 nan 8.360 nan 0.000 0.458 206 N N -0.367 118.377 118.700 0.073 0.000 2.461 206 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 206 N C -0.701 175.031 175.510 0.370 0.000 1.134 206 N CA 0.301 53.444 53.050 0.155 0.000 0.878 206 N CB -0.078 38.476 38.487 0.112 0.000 0.972 206 N HN 0.163 nan 8.380 nan 0.000 0.456 207 W N 1.861 123.230 121.300 0.115 0.000 2.294 207 W HA 0.424 5.084 4.660 -0.000 0.000 0.314 207 W C 0.832 177.339 176.519 -0.019 0.000 1.044 207 W CA -1.214 56.184 57.345 0.089 0.000 1.284 207 W CB 1.209 30.776 29.460 0.179 0.000 1.231 207 W HN -0.153 nan 8.180 nan 0.000 0.419 208 K N 2.018 122.442 120.400 0.040 0.000 2.323 208 K HA 0.041 4.361 4.320 -0.000 0.000 0.197 208 K C 0.538 176.803 176.600 -0.559 0.000 1.043 208 K CA 0.931 57.015 56.287 -0.339 0.000 0.997 208 K CB 0.383 32.531 32.500 -0.586 0.000 0.807 208 K HN 0.478 nan 8.250 nan 0.000 0.497 209 Y N -0.437 119.820 120.300 -0.071 0.000 2.572 209 Y HA 0.289 4.839 4.550 -0.000 0.000 0.274 209 Y C 0.750 176.604 175.900 -0.076 0.000 1.135 209 Y CA -0.669 57.375 58.100 -0.094 0.000 1.230 209 Y CB 0.306 38.681 38.460 -0.142 0.000 1.293 209 Y HN -0.237 nan 8.280 nan 0.000 0.501 210 L N 1.837 123.092 121.223 0.054 0.000 2.371 210 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 210 L C 0.203 177.283 176.870 0.350 0.000 1.124 210 L CA -0.073 54.753 54.840 -0.023 0.000 0.816 210 L CB 0.990 42.682 42.059 -0.611 0.000 1.129 210 L HN 0.168 nan 8.230 nan 0.000 0.448 211 S N 1.790 117.781 115.700 0.484 0.000 2.588 211 S HA 0.581 5.051 4.470 -0.000 0.000 0.275 211 S C -1.304 173.745 174.600 0.749 0.000 1.130 211 S CA -0.835 57.782 58.200 0.696 0.000 0.855 211 S CB 1.636 65.115 63.200 0.464 0.000 1.116 211 S HN 0.426 nan 8.310 nan 0.000 0.472 212 Y N 1.183 121.811 120.300 0.547 0.000 2.468 212 Y HA 0.799 5.349 4.550 -0.000 0.000 0.342 212 Y C -0.348 175.596 175.900 0.074 0.000 1.021 212 Y CA -0.754 57.524 58.100 0.297 0.000 1.079 212 Y CB 1.669 40.420 38.460 0.484 0.000 1.226 212 Y HN 1.087 nan 8.280 nan 0.000 0.460 213 R N 4.433 124.352 120.500 -0.968 0.000 2.604 213 R HA 0.322 4.662 4.340 -0.000 0.000 0.270 213 R C -2.198 173.518 176.300 -0.973 0.000 1.052 213 R CA -0.720 54.910 56.100 -0.784 0.000 0.902 213 R CB 1.442 31.571 30.300 -0.285 0.000 1.233 213 R HN 0.809 nan 8.270 nan 0.000 0.455 214 N N 2.703 121.035 118.700 -0.614 0.000 2.524 214 N HA 0.069 4.809 4.740 -0.000 0.000 0.261 214 N C -0.054 175.343 175.510 -0.188 0.000 0.998 214 N CA -0.205 52.623 53.050 -0.370 0.000 0.915 214 N CB 1.553 39.928 38.487 -0.187 0.000 1.187 214 N HN 0.782 nan 8.380 nan 0.000 0.507 215 E N 2.883 123.008 120.200 -0.124 0.000 2.338 215 E HA -0.086 4.263 4.350 -0.000 0.000 0.197 215 E C 0.888 177.465 176.600 -0.038 0.000 1.007 215 E CA 0.734 57.114 56.400 -0.032 0.000 0.849 215 E CB 0.078 29.822 29.700 0.072 0.000 0.774 215 E HN 0.563 nan 8.360 nan 0.000 0.506 216 L N 0.319 121.488 121.223 -0.091 0.000 2.627 216 L HA 0.251 4.590 4.340 -0.000 0.000 0.232 216 L C 0.872 177.711 176.870 -0.052 0.000 1.150 216 L CA 0.104 54.898 54.840 -0.076 0.000 0.917 216 L CB -0.215 41.766 42.059 -0.131 0.000 1.104 216 L HN 0.014 nan 8.230 nan 0.000 0.445 227 R N 0.183 120.679 120.500 -0.006 0.000 2.080 227 R HA -0.007 4.333 4.340 -0.000 0.000 0.222 227 R C 1.892 178.174 176.300 -0.030 0.000 1.107 227 R CA 1.455 57.544 56.100 -0.017 0.000 0.980 227 R CB 0.026 30.321 30.300 -0.009 0.000 0.879 227 R HN 0.086 nan 8.270 nan 0.000 0.439 228 Q N 0.847 120.637 119.800 -0.017 0.000 2.369 228 Q HA -0.002 4.338 4.340 -0.000 0.000 0.206 228 Q C 1.749 177.746 176.000 -0.006 0.000 0.963 228 Q CA 1.242 57.037 55.803 -0.013 0.000 0.894 228 Q CB 0.087 28.822 28.738 -0.006 0.000 0.965 228 Q HN 0.330 nan 8.270 nan 0.000 0.475 229 A N -0.064 122.754 122.820 -0.003 0.000 1.873 229 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 229 A C 1.766 179.362 177.584 0.021 0.000 1.186 229 A CA 1.256 53.297 52.037 0.007 0.000 0.616 229 A CB -0.584 18.419 19.000 0.006 0.000 0.823 229 A HN 0.411 nan 8.150 nan 0.000 0.442 230 L N -0.206 121.023 121.223 0.009 0.000 2.046 230 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 230 L C 2.553 179.403 176.870 -0.033 0.000 1.077 230 L CA 1.792 56.651 54.840 0.032 0.000 0.747 230 L CB -0.843 41.207 42.059 -0.015 0.000 0.896 230 L HN 0.326 nan 8.230 nan 0.000 0.432 231 R N -0.375 120.071 120.500 -0.090 0.000 2.170 231 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 231 R C 1.542 177.935 176.300 0.155 0.000 1.145 231 R CA 1.295 57.389 56.100 -0.010 0.000 0.984 231 R CB -0.229 30.074 30.300 0.006 0.000 0.869 231 R HN 0.484 nan 8.270 nan 0.000 0.455 232 E N 0.099 120.350 120.200 0.085 0.000 2.481 232 E HA -0.010 4.340 4.350 -0.000 0.000 0.198 232 E C -0.432 176.199 176.600 0.051 0.000 1.027 232 E CA -0.240 56.197 56.400 0.061 0.000 0.900 232 E CB 0.469 30.177 29.700 0.013 0.000 0.993 232 E HN 0.104 nan 8.360 nan 0.000 0.482 233 E N 2.131 122.403 120.200 0.121 0.000 2.417 233 E HA -0.033 4.317 4.350 -0.000 0.000 0.261 233 E C -1.517 175.166 176.600 0.138 0.000 1.000 233 E CA -1.530 54.958 56.400 0.147 0.000 0.919 233 E CB 0.783 30.644 29.700 0.267 0.000 0.955 233 E HN -0.090 nan 8.360 nan 0.000 0.455 234 P HA -0.184 nan 4.420 nan 0.000 0.216 234 P C 1.200 178.658 177.300 0.264 0.000 1.150 234 P CA 1.062 64.207 63.100 0.076 0.000 0.837 234 P CB -0.051 31.625 31.700 -0.041 0.000 0.786 235 F N 0.049 120.067 119.950 0.112 0.000 2.102 235 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 235 F C 2.603 178.357 175.800 -0.076 0.000 1.105 235 F CA 1.259 59.285 58.000 0.043 0.000 1.239 235 F CB -1.078 37.954 39.000 0.055 0.000 0.991 235 F HN -0.225 nan 8.300 nan 0.000 0.474 236 Y N 1.392 121.542 120.300 -0.251 0.000 2.181 236 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 236 Y C 2.473 178.227 175.900 -0.243 0.000 1.146 236 Y CA 1.900 59.707 58.100 -0.488 0.000 1.164 236 Y CB -0.521 37.631 38.460 -0.513 0.000 0.982 236 Y HN -0.010 nan 8.280 nan 0.000 0.515 237 R N -0.039 120.377 120.500 -0.140 0.000 2.115 237 R HA -0.018 4.322 4.340 -0.000 0.000 0.230 237 R C 0.811 177.039 176.300 -0.120 0.000 1.111 237 R CA 0.546 56.574 56.100 -0.121 0.000 0.976 237 R CB -0.368 30.050 30.300 0.197 0.000 0.870 237 R HN 0.286 nan 8.270 nan 0.000 0.445 241 E N 0.000 120.113 120.200 -0.144 0.000 2.725 241 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 241 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 241 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440