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 1k5s_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.549 174.600 -0.084 0.000 1.055 3 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 3 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 4 S N 1.871 117.509 115.700 -0.104 0.000 2.524 4 S HA 0.085 4.107 4.470 -0.748 0.000 0.216 4 S C 1.356 175.742 174.600 -0.357 0.000 0.987 4 S CA 0.692 58.793 58.200 -0.166 0.000 0.909 4 S CB -0.021 63.116 63.200 -0.105 0.000 0.781 4 S HN 1.206 nan 8.310 nan 0.000 0.521 5 S N 0.393 115.940 115.700 -0.255 0.000 2.572 5 S HA 0.244 4.265 4.470 -0.748 0.000 0.228 5 S C 0.089 174.590 174.600 -0.165 0.000 0.963 5 S CA -0.611 57.427 58.200 -0.270 0.000 0.939 5 S CB -0.265 62.924 63.200 -0.019 0.000 0.804 5 S HN 0.572 nan 8.310 nan 0.000 0.480 6 E N 1.157 121.262 120.200 -0.159 0.000 2.283 6 E HA 0.495 4.397 4.350 -0.748 0.000 0.278 6 E C -1.093 175.484 176.600 -0.038 0.000 1.027 6 E CA -0.519 55.839 56.400 -0.070 0.000 0.843 6 E CB 0.681 30.349 29.700 -0.053 0.000 1.062 6 E HN 0.475 nan 8.360 nan 0.000 0.401 7 I N 4.864 125.434 120.570 0.000 0.000 2.476 7 I HA 0.231 3.952 4.170 -0.748 0.000 0.281 7 I C -0.309 175.829 176.117 0.034 0.000 1.040 7 I CA -0.669 60.651 61.300 0.032 0.000 1.094 7 I CB 1.511 39.526 38.000 0.026 0.000 1.219 7 I HN 0.329 nan 8.210 nan 0.000 0.450 8 K N 7.294 127.744 120.400 0.084 0.000 2.201 8 K HA 0.620 4.492 4.320 -0.748 0.000 0.278 8 K C -1.025 175.674 176.600 0.165 0.000 1.027 8 K CA -0.484 55.857 56.287 0.089 0.000 0.909 8 K CB 1.286 33.807 32.500 0.035 0.000 1.062 8 K HN 0.570 nan 8.250 nan 0.000 0.465 9 I N 4.617 125.252 120.570 0.109 0.000 2.382 9 I HA 0.196 3.918 4.170 -0.748 0.000 0.285 9 I C -0.812 175.373 176.117 0.115 0.000 1.007 9 I CA -0.959 60.410 61.300 0.115 0.000 1.142 9 I CB 1.867 39.910 38.000 0.072 0.000 1.289 9 I HN 0.192 nan 8.210 nan 0.000 0.453 10 V N 7.048 127.068 119.914 0.177 0.000 2.384 10 V HA 0.464 4.136 4.120 -0.748 0.000 0.287 10 V C 0.097 176.278 176.094 0.145 0.000 1.020 10 V CA -0.640 61.744 62.300 0.139 0.000 0.850 10 V CB 1.760 33.675 31.823 0.153 0.000 0.987 10 V HN 0.643 nan 8.190 nan 0.000 0.436 11 R N 2.774 123.327 120.500 0.088 0.000 2.407 11 R HA 0.459 4.350 4.340 -0.748 0.000 0.303 11 R C -0.464 175.887 176.300 0.087 0.000 0.981 11 R CA -0.750 55.400 56.100 0.083 0.000 0.905 11 R CB 1.559 31.878 30.300 0.032 0.000 1.099 11 R HN 0.892 nan 8.270 nan 0.000 0.459 12 D N 0.847 121.320 120.400 0.122 0.000 2.425 12 D HA -0.029 4.163 4.640 -0.748 0.000 0.274 12 D C 0.261 176.603 176.300 0.070 0.000 1.242 12 D CA -0.347 53.718 54.000 0.109 0.000 1.060 12 D CB 0.452 41.349 40.800 0.162 0.000 1.112 12 D HN 0.452 nan 8.370 nan 0.000 0.561 13 E N -1.937 118.302 120.200 0.065 0.000 2.516 13 E HA -0.082 3.820 4.350 -0.748 0.000 0.199 13 E C 0.199 176.667 176.600 -0.220 0.000 1.069 13 E CA 0.494 56.858 56.400 -0.061 0.000 0.876 13 E CB -0.211 29.439 29.700 -0.082 0.000 0.843 13 E HN 0.403 nan 8.360 nan 0.000 0.530 14 Y N -0.939 119.367 120.300 0.010 0.000 2.612 14 Y HA 0.264 4.366 4.550 -0.745 0.000 0.250 14 Y C 1.448 177.346 175.900 -0.004 0.000 1.175 14 Y CA 0.090 58.192 58.100 0.003 0.000 1.205 14 Y CB 1.344 39.807 38.460 0.004 0.000 1.201 14 Y HN 0.071 nan 8.280 nan 0.000 0.532 15 G N 0.790 109.638 108.800 0.080 0.000 2.184 15 G HA2 -0.367 3.144 3.960 -0.748 0.000 0.264 15 G HA3 -0.367 3.144 3.960 -0.748 0.000 0.264 15 G C 0.461 175.382 174.900 0.034 0.000 0.975 15 G CA 0.189 45.312 45.100 0.039 0.000 0.642 15 G HN 0.348 nan 8.290 nan 0.000 0.536 16 M N 2.841 122.479 119.600 0.065 0.000 2.227 16 M HA 0.338 4.370 4.480 -0.748 0.000 0.349 16 M C -1.850 174.439 176.300 -0.018 0.000 1.443 16 M CA -1.495 53.806 55.300 0.002 0.000 1.110 16 M CB 0.766 33.371 32.600 0.007 0.000 1.773 16 M HN 0.087 nan 8.290 nan 0.000 0.463 17 P HA 0.179 nan 4.420 nan 0.000 0.284 17 P C -1.557 175.584 177.300 -0.265 0.000 1.253 17 P CA 0.020 63.057 63.100 -0.105 0.000 0.800 17 P CB 0.737 32.361 31.700 -0.127 0.000 0.961 18 H N 3.303 122.319 119.070 -0.091 0.000 2.646 18 H HA 0.328 4.436 4.556 -0.746 0.000 0.328 18 H C 0.047 175.249 175.328 -0.210 0.000 0.998 18 H CA -0.674 55.264 56.048 -0.183 0.000 1.225 18 H CB 1.354 31.058 29.762 -0.097 0.000 1.457 18 H HN 0.273 nan 8.280 nan 0.000 0.505 19 I N 3.933 124.336 120.570 -0.278 0.000 2.396 19 I HA 0.148 3.870 4.170 -0.748 0.000 0.292 19 I C -0.293 175.589 176.117 -0.391 0.000 0.999 19 I CA -0.414 60.757 61.300 -0.214 0.000 1.310 19 I CB 0.410 38.276 38.000 -0.223 0.000 1.404 19 I HN 0.451 nan 8.210 nan 0.000 0.496 20 Y N 3.808 124.089 120.300 -0.032 0.000 2.338 20 Y HA 0.706 4.809 4.550 -0.746 0.000 0.333 20 Y C 0.152 176.036 175.900 -0.025 0.000 0.968 20 Y CA -0.692 57.391 58.100 -0.028 0.000 1.123 20 Y CB 2.041 40.488 38.460 -0.022 0.000 1.165 20 Y HN 0.704 nan 8.280 nan 0.000 0.452 21 A N 2.445 125.320 122.820 0.091 0.000 2.612 21 A HA 0.511 4.383 4.320 -0.748 0.000 0.293 21 A C -0.546 177.067 177.584 0.049 0.000 1.075 21 A CA -0.888 51.187 52.037 0.064 0.000 0.680 21 A CB 1.183 20.237 19.000 0.090 0.000 1.279 21 A HN 0.710 nan 8.150 nan 0.000 0.411 22 N N 0.342 119.051 118.700 0.015 0.000 2.083 22 N HA 0.030 4.322 4.740 -0.748 0.000 0.190 22 N C 0.325 175.876 175.510 0.068 0.000 1.047 22 N CA 1.971 55.031 53.050 0.018 0.000 0.845 22 N CB -0.088 38.379 38.487 -0.034 0.000 1.025 22 N HN 0.912 nan 8.380 nan 0.000 0.428 23 D N -2.078 118.394 120.400 0.120 0.000 2.487 23 D HA 0.256 4.447 4.640 -0.748 0.000 0.262 23 D C 0.690 177.150 176.300 0.267 0.000 1.130 23 D CA -0.471 53.645 54.000 0.194 0.000 1.038 23 D CB 0.136 41.071 40.800 0.225 0.000 1.142 23 D HN -0.128 nan 8.370 nan 0.000 0.575 24 T N -1.116 113.611 114.554 0.289 0.000 2.708 24 T HA -0.137 3.764 4.350 -0.748 0.000 0.266 24 T C 1.227 176.199 174.700 0.452 0.000 1.037 24 T CA 1.335 63.650 62.100 0.358 0.000 1.146 24 T CB -0.661 68.395 68.868 0.315 0.000 0.865 24 T HN 0.559 nan 8.240 nan 0.000 0.435 25 W N 1.410 122.851 121.300 0.235 0.000 2.338 25 W HA -0.190 4.022 4.660 -0.746 0.000 0.304 25 W C 2.111 178.728 176.519 0.162 0.000 1.212 25 W CA 1.523 58.979 57.345 0.184 0.000 1.264 25 W CB -0.402 29.102 29.460 0.074 0.000 1.142 25 W HN 0.442 nan 8.180 nan 0.000 0.512 26 H N -0.795 118.487 119.070 0.354 0.000 2.395 26 H HA -0.139 3.969 4.556 -0.748 0.000 0.299 26 H C 1.947 177.286 175.328 0.018 0.000 1.070 26 H CA 1.938 58.052 56.048 0.109 0.000 1.356 26 H CB -0.705 29.148 29.762 0.151 0.000 1.401 26 H HN 0.143 nan 8.280 nan 0.000 0.524 27 L N -0.263 121.054 121.223 0.156 0.000 1.989 27 L HA -0.173 3.718 4.340 -0.748 0.000 0.211 27 L C 1.442 178.231 176.870 -0.135 0.000 1.071 27 L CA 1.735 56.547 54.840 -0.047 0.000 0.749 27 L CB -0.605 41.362 42.059 -0.152 0.000 0.890 27 L HN 0.162 nan 8.230 nan 0.000 0.431 28 F N -2.285 117.696 119.950 0.052 0.000 2.558 28 F HA -0.102 3.975 4.527 -0.750 0.000 0.298 28 F C 2.132 177.864 175.800 -0.114 0.000 1.119 28 F CA 0.900 58.928 58.000 0.046 0.000 1.451 28 F CB -0.670 38.382 39.000 0.087 0.000 1.091 28 F HN 0.180 nan 8.300 nan 0.000 0.563 29 Y N 0.773 120.927 120.300 -0.243 0.000 2.163 29 Y HA -0.074 4.027 4.550 -0.747 0.000 0.288 29 Y C 2.449 178.215 175.900 -0.223 0.000 1.136 29 Y CA 1.589 59.433 58.100 -0.426 0.000 1.147 29 Y CB -0.886 37.093 38.460 -0.802 0.000 0.987 29 Y HN -0.004 nan 8.280 nan 0.000 0.509 30 G N -0.909 107.964 108.800 0.120 0.000 2.422 30 G HA2 -0.314 3.197 3.960 -0.748 0.000 0.218 30 G HA3 -0.314 3.197 3.960 -0.748 0.000 0.218 30 G C 1.562 176.474 174.900 0.020 0.000 1.140 30 G CA 0.920 46.065 45.100 0.075 0.000 0.775 30 G HN 0.510 nan 8.290 nan 0.000 0.545 31 Y N 2.179 122.349 120.300 -0.216 0.000 2.163 31 Y HA -0.017 4.083 4.550 -0.751 0.000 0.288 31 Y C 2.694 178.302 175.900 -0.488 0.000 1.136 31 Y CA 1.118 59.041 58.100 -0.294 0.000 1.147 31 Y CB -0.874 37.443 38.460 -0.237 0.000 0.987 31 Y HN 0.126 nan 8.280 nan 0.000 0.509 32 G N -1.237 107.204 108.800 -0.598 0.000 2.432 32 G HA2 -0.342 3.170 3.960 -0.748 0.000 0.219 32 G HA3 -0.342 3.170 3.960 -0.748 0.000 0.219 32 G C 1.681 176.293 174.900 -0.481 0.000 1.135 32 G CA 0.888 45.423 45.100 -0.940 0.000 0.767 32 G HN 0.519 nan 8.290 nan 0.000 0.550 33 Y N 1.722 121.757 120.300 -0.441 0.000 2.114 33 Y HA -0.190 3.911 4.550 -0.748 0.000 0.284 33 Y C 2.953 178.648 175.900 -0.342 0.000 1.143 33 Y CA 2.121 60.021 58.100 -0.332 0.000 1.135 33 Y CB -0.327 37.990 38.460 -0.239 0.000 0.980 33 Y HN 0.114 nan 8.280 nan 0.000 0.499 34 V N -3.078 116.747 119.914 -0.148 0.000 2.515 34 V HA -0.166 3.506 4.120 -0.748 0.000 0.250 34 V C 2.048 177.986 176.094 -0.260 0.000 1.058 34 V CA 1.569 63.728 62.300 -0.235 0.000 1.064 34 V CB -1.450 30.307 31.823 -0.111 0.000 0.675 34 V HN 0.239 nan 8.190 nan 0.000 0.461 35 V N 1.220 121.005 119.914 -0.215 0.000 2.358 35 V HA -0.157 3.514 4.120 -0.748 0.000 0.246 35 V C 3.131 179.084 176.094 -0.236 0.000 1.047 35 V CA 2.193 64.380 62.300 -0.189 0.000 1.035 35 V CB -1.240 30.434 31.823 -0.247 0.000 0.658 35 V HN 0.642 nan 8.190 nan 0.000 0.452 36 A N -0.890 121.738 122.820 -0.320 0.000 1.978 36 A HA -0.295 3.577 4.320 -0.748 0.000 0.220 36 A C 2.168 179.617 177.584 -0.225 0.000 1.170 36 A CA 2.004 53.912 52.037 -0.215 0.000 0.636 36 A CB -0.415 18.499 19.000 -0.143 0.000 0.810 36 A HN 0.657 nan 8.150 nan 0.000 0.448 37 Q N -0.830 118.598 119.800 -0.620 0.000 2.096 37 Q HA -0.116 3.776 4.340 -0.748 0.000 0.197 37 Q C 1.290 177.138 176.000 -0.253 0.000 0.964 37 Q CA 1.303 56.678 55.803 -0.713 0.000 0.838 37 Q CB -0.081 28.027 28.738 -1.048 0.000 0.906 37 Q HN 0.600 nan 8.270 nan 0.000 0.444 38 D N -0.019 120.263 120.400 -0.197 0.000 2.162 38 D HA -0.020 4.171 4.640 -0.748 0.000 0.205 38 D C 0.828 177.120 176.300 -0.012 0.000 0.964 38 D CA 0.922 54.871 54.000 -0.085 0.000 0.847 38 D CB 0.336 41.090 40.800 -0.076 0.000 0.988 38 D HN 0.036 nan 8.370 nan 0.000 0.480 39 R N 0.708 121.206 120.500 -0.004 0.000 2.698 39 R HA 0.164 4.056 4.340 -0.748 0.000 0.422 39 R C 1.186 177.542 176.300 0.093 0.000 1.073 39 R CA -0.241 55.889 56.100 0.050 0.000 1.054 39 R CB 0.142 30.462 30.300 0.034 0.000 1.373 39 R HN 0.061 nan 8.270 nan 0.000 0.593 40 L N 0.454 121.768 121.223 0.152 0.000 2.012 40 L HA -0.092 3.799 4.340 -0.748 0.000 0.210 40 L C 1.781 178.867 176.870 0.361 0.000 1.073 40 L CA 1.852 56.846 54.840 0.258 0.000 0.748 40 L CB -0.519 41.749 42.059 0.348 0.000 0.891 40 L HN 0.204 nan 8.230 nan 0.000 0.431 41 F N -0.028 120.003 119.950 0.135 0.000 2.146 41 F HA -0.214 3.865 4.527 -0.747 0.000 0.298 41 F C 2.690 178.439 175.800 -0.087 0.000 1.096 41 F CA 1.996 59.891 58.000 -0.174 0.000 1.275 41 F CB -0.396 38.356 39.000 -0.412 0.000 1.008 41 F HN 0.327 nan 8.300 nan 0.000 0.480 42 Q N -0.358 119.466 119.800 0.040 0.000 2.061 42 Q HA -0.235 3.656 4.340 -0.748 0.000 0.204 42 Q C 2.077 178.064 176.000 -0.022 0.000 0.984 42 Q CA 2.012 57.801 55.803 -0.024 0.000 0.846 42 Q CB -0.104 28.662 28.738 0.046 0.000 0.902 42 Q HN 0.314 nan 8.270 nan 0.000 0.421 43 M N 0.304 119.950 119.600 0.077 0.000 2.175 43 M HA -0.120 3.911 4.480 -0.748 0.000 0.264 43 M C 2.028 178.543 176.300 0.357 0.000 1.063 43 M CA 1.507 56.931 55.300 0.207 0.000 1.119 43 M CB -0.944 31.736 32.600 0.133 0.000 1.377 43 M HN 0.271 nan 8.290 nan 0.000 0.415 44 E N 0.814 121.184 120.200 0.284 0.000 2.077 44 E HA -0.159 3.742 4.350 -0.748 0.000 0.193 44 E C 1.863 178.430 176.600 -0.056 0.000 0.989 44 E CA 1.484 58.019 56.400 0.226 0.000 0.800 44 E CB -0.042 29.835 29.700 0.296 0.000 0.746 44 E HN 0.218 nan 8.360 nan 0.000 0.452 45 M N 0.172 119.604 119.600 -0.280 0.000 2.254 45 M HA 0.116 4.147 4.480 -0.748 0.000 0.265 45 M C 2.244 178.435 176.300 -0.182 0.000 1.066 45 M CA 1.388 56.483 55.300 -0.342 0.000 1.123 45 M CB -1.216 31.051 32.600 -0.555 0.000 1.388 45 M HN 0.304 nan 8.290 nan 0.000 0.425 46 A N 0.132 122.897 122.820 -0.091 0.000 1.898 46 A HA -0.189 3.682 4.320 -0.748 0.000 0.216 46 A C 2.369 179.927 177.584 -0.043 0.000 1.181 46 A CA 1.861 53.878 52.037 -0.033 0.000 0.620 46 A CB -0.687 18.333 19.000 0.034 0.000 0.819 46 A HN 0.479 nan 8.150 nan 0.000 0.442 47 R N -0.334 120.137 120.500 -0.048 0.000 2.091 47 R HA -0.126 3.765 4.340 -0.748 0.000 0.238 47 R C 2.282 178.477 176.300 -0.174 0.000 1.136 47 R CA 1.760 57.746 56.100 -0.190 0.000 0.959 47 R CB -0.256 29.767 30.300 -0.461 0.000 0.856 47 R HN 0.504 nan 8.270 nan 0.000 0.437 48 R N -0.368 120.047 120.500 -0.142 0.000 2.115 48 R HA 0.014 3.905 4.340 -0.748 0.000 0.230 48 R C 2.279 178.566 176.300 -0.022 0.000 1.111 48 R CA 1.509 57.544 56.100 -0.109 0.000 0.976 48 R CB 0.037 30.245 30.300 -0.152 0.000 0.870 48 R HN 0.208 nan 8.270 nan 0.000 0.445 49 S N -0.129 115.568 115.700 -0.004 0.000 2.406 49 S HA -0.087 3.935 4.470 -0.748 0.000 0.228 49 S C 1.917 176.551 174.600 0.057 0.000 1.020 49 S CA 1.636 59.930 58.200 0.158 0.000 0.965 49 S CB 0.014 63.267 63.200 0.087 0.000 0.798 49 S HN 0.532 nan 8.310 nan 0.000 0.488 50 T N -0.626 113.878 114.554 -0.083 0.000 3.065 50 T HA 0.198 4.100 4.350 -0.748 0.000 0.252 50 T C 1.274 175.785 174.700 -0.314 0.000 1.099 50 T CA 0.165 62.139 62.100 -0.210 0.000 1.063 50 T CB -0.045 68.684 68.868 -0.232 0.000 0.948 50 T HN 0.304 nan 8.240 nan 0.000 0.506 51 Q N 0.514 120.202 119.800 -0.187 0.000 2.217 51 Q HA 0.383 4.274 4.340 -0.748 0.000 0.217 51 Q C 0.935 176.931 176.000 -0.006 0.000 0.844 51 Q CA -0.008 55.733 55.803 -0.103 0.000 0.957 51 Q CB 0.940 29.656 28.738 -0.036 0.000 1.127 51 Q HN 0.637 nan 8.270 nan 0.000 0.503 52 G N 2.259 111.041 108.800 -0.029 0.000 2.324 52 G HA2 -0.243 3.269 3.960 -0.748 0.000 0.292 52 G HA3 -0.243 3.269 3.960 -0.748 0.000 0.292 52 G C 0.280 175.198 174.900 0.031 0.000 1.079 52 G CA 0.673 45.772 45.100 -0.001 0.000 1.026 52 G HN 0.346 nan 8.290 nan 0.000 0.506 53 T N -3.584 110.981 114.554 0.018 0.000 3.442 53 T HA 0.454 4.355 4.350 -0.748 0.000 0.295 53 T C 1.578 176.237 174.700 -0.069 0.000 1.007 53 T CA 0.526 62.613 62.100 -0.023 0.000 0.962 53 T CB 0.871 69.707 68.868 -0.053 0.000 1.187 53 T HN 0.400 nan 8.240 nan 0.000 0.490 54 V N 1.118 121.014 119.914 -0.030 0.000 2.548 54 V HA 0.032 3.704 4.120 -0.748 0.000 0.249 54 V C 3.046 179.024 176.094 -0.195 0.000 1.055 54 V CA 1.805 63.992 62.300 -0.187 0.000 1.065 54 V CB -0.982 30.679 31.823 -0.269 0.000 0.681 54 V HN 0.724 nan 8.190 nan 0.000 0.462 55 A N -0.454 122.358 122.820 -0.014 0.000 2.070 55 A HA -0.246 3.626 4.320 -0.748 0.000 0.220 55 A C 2.160 179.721 177.584 -0.038 0.000 1.159 55 A CA 1.728 53.787 52.037 0.036 0.000 0.656 55 A CB -0.450 18.615 19.000 0.108 0.000 0.800 55 A HN 0.606 nan 8.150 nan 0.000 0.453 56 E N -0.644 119.504 120.200 -0.087 0.000 2.118 56 E HA -0.163 3.739 4.350 -0.748 0.000 0.195 56 E C 1.886 178.381 176.600 -0.175 0.000 0.992 56 E CA 1.862 58.194 56.400 -0.112 0.000 0.804 56 E CB -0.097 29.526 29.700 -0.130 0.000 0.741 56 E HN 0.689 nan 8.360 nan 0.000 0.458 57 V N -2.923 116.820 119.914 -0.284 0.000 3.570 57 V HA 0.133 3.804 4.120 -0.748 0.000 0.257 57 V C 1.597 177.584 176.094 -0.178 0.000 1.272 57 V CA 0.242 62.322 62.300 -0.368 0.000 1.079 57 V CB 0.110 31.372 31.823 -0.935 0.000 0.829 57 V HN 0.105 nan 8.190 nan 0.000 0.454 58 L N 1.092 122.205 121.223 -0.184 0.000 2.556 58 L HA 0.682 4.573 4.340 -0.748 0.000 0.226 58 L C 1.288 178.212 176.870 0.090 0.000 1.089 58 L CA 0.799 55.587 54.840 -0.087 0.000 0.864 58 L CB 0.148 41.933 42.059 -0.457 0.000 1.067 58 L HN 0.674 nan 8.230 nan 0.000 0.477 59 G N 1.470 110.321 108.800 0.084 0.000 2.549 59 G HA2 -0.252 3.259 3.960 -0.748 0.000 0.404 59 G HA3 -0.252 3.259 3.960 -0.748 0.000 0.404 59 G C 0.485 175.498 174.900 0.188 0.000 1.292 59 G CA -0.002 45.175 45.100 0.129 0.000 0.935 59 G HN 0.265 nan 8.290 nan 0.000 0.512 60 K N -0.663 119.811 120.400 0.123 0.000 2.218 60 K HA -0.114 3.758 4.320 -0.748 0.000 0.205 60 K C 1.274 177.921 176.600 0.077 0.000 1.046 60 K CA 2.223 58.564 56.287 0.091 0.000 0.933 60 K CB -0.130 32.401 32.500 0.051 0.000 0.728 60 K HN 0.330 nan 8.250 nan 0.000 0.454 61 D N 0.215 120.659 120.400 0.074 0.000 2.350 61 D HA -0.083 4.108 4.640 -0.748 0.000 0.216 61 D C 0.544 176.663 176.300 -0.302 0.000 0.968 61 D CA 0.862 54.784 54.000 -0.129 0.000 0.894 61 D CB -0.045 40.616 40.800 -0.232 0.000 0.909 61 D HN 0.338 nan 8.370 nan 0.000 0.520 62 F N -0.726 119.245 119.950 0.035 0.000 2.654 62 F HA 0.128 4.205 4.527 -0.751 0.000 0.303 62 F C 1.876 177.748 175.800 0.120 0.000 1.099 62 F CA -0.213 57.831 58.000 0.075 0.000 1.270 62 F CB 0.179 39.198 39.000 0.032 0.000 1.024 62 F HN -0.230 nan 8.300 nan 0.000 0.548 63 V N 0.447 120.474 119.914 0.189 0.000 2.295 63 V HA -0.300 3.371 4.120 -0.748 0.000 0.246 63 V C 2.355 178.515 176.094 0.109 0.000 1.049 63 V CA 1.932 64.309 62.300 0.129 0.000 1.024 63 V CB -0.386 31.481 31.823 0.074 0.000 0.648 63 V HN 0.277 nan 8.190 nan 0.000 0.447 64 K N -0.790 119.663 120.400 0.089 0.000 2.057 64 K HA -0.207 3.664 4.320 -0.748 0.000 0.207 64 K C 2.092 178.745 176.600 0.089 0.000 1.049 64 K CA 1.936 58.261 56.287 0.064 0.000 0.931 64 K CB -0.382 32.141 32.500 0.039 0.000 0.714 64 K HN 0.463 nan 8.250 nan 0.000 0.440 65 F N 2.603 122.568 119.950 0.024 0.000 2.134 65 F HA -0.241 3.833 4.527 -0.755 0.000 0.299 65 F C 1.647 177.479 175.800 0.053 0.000 1.097 65 F CA 1.620 59.648 58.000 0.047 0.000 1.264 65 F CB -0.097 38.969 39.000 0.111 0.000 1.001 65 F HN 0.004 nan 8.300 nan 0.000 0.479 66 D N 0.532 120.994 120.400 0.103 0.000 2.084 66 D HA -0.162 4.029 4.640 -0.748 0.000 0.194 66 D C 2.220 178.471 176.300 -0.081 0.000 0.990 66 D CA 1.486 55.483 54.000 -0.005 0.000 0.826 66 D CB -0.332 40.528 40.800 0.100 0.000 0.971 66 D HN 0.304 nan 8.370 nan 0.000 0.453 67 K N 0.241 120.622 120.400 -0.033 0.000 2.074 67 K HA -0.193 3.678 4.320 -0.748 0.000 0.209 67 K C 1.777 178.338 176.600 -0.065 0.000 1.048 67 K CA 1.527 57.794 56.287 -0.033 0.000 0.926 67 K CB -0.149 32.345 32.500 -0.010 0.000 0.713 67 K HN 0.096 nan 8.250 nan 0.000 0.444 68 D N 0.503 120.834 120.400 -0.115 0.000 2.117 68 D HA -0.142 4.050 4.640 -0.748 0.000 0.198 68 D C 1.745 177.944 176.300 -0.168 0.000 0.982 68 D CA 0.862 54.783 54.000 -0.131 0.000 0.828 68 D CB 0.154 40.867 40.800 -0.144 0.000 0.967 68 D HN -0.026 nan 8.370 nan 0.000 0.464 69 I N 0.923 121.309 120.570 -0.306 0.000 2.127 69 I HA -0.210 3.511 4.170 -0.748 0.000 0.241 69 I C 2.367 178.495 176.117 0.018 0.000 1.075 69 I CA 1.312 62.463 61.300 -0.248 0.000 1.334 69 I CB -1.036 36.723 38.000 -0.402 0.000 1.040 69 I HN 0.192 nan 8.210 nan 0.000 0.405 70 R N 0.447 120.974 120.500 0.045 0.000 2.120 70 R HA -0.114 3.777 4.340 -0.748 0.000 0.234 70 R C 2.185 178.532 176.300 0.079 0.000 1.123 70 R CA 0.887 57.068 56.100 0.135 0.000 0.975 70 R CB -0.383 29.937 30.300 0.034 0.000 0.866 70 R HN 0.414 nan 8.270 nan 0.000 0.446 71 R N 0.361 120.889 120.500 0.046 0.000 2.280 71 R HA -0.007 3.884 4.340 -0.748 0.000 0.207 71 R C 1.498 177.850 176.300 0.087 0.000 1.043 71 R CA 0.595 56.729 56.100 0.055 0.000 1.006 71 R CB -0.164 30.149 30.300 0.023 0.000 0.885 71 R HN 0.323 nan 8.270 nan 0.000 0.467 72 N N -0.227 118.542 118.700 0.114 0.000 2.205 72 N HA -0.015 4.276 4.740 -0.748 0.000 0.201 72 N C -0.937 174.709 175.510 0.227 0.000 1.128 72 N CA -0.094 53.026 53.050 0.117 0.000 0.867 72 N CB 0.603 39.112 38.487 0.037 0.000 0.996 72 N HN 0.073 nan 8.380 nan 0.000 0.503 73 Y N -2.370 117.975 120.300 0.075 0.000 2.677 73 Y HA 0.529 4.632 4.550 -0.744 0.000 0.334 73 Y C -2.062 173.992 175.900 0.256 0.000 1.154 73 Y CA -1.534 56.641 58.100 0.126 0.000 1.070 73 Y CB 0.521 39.017 38.460 0.060 0.000 1.294 73 Y HN -0.104 nan 8.280 nan 0.000 0.475 74 W N 5.372 126.547 121.300 -0.209 0.000 2.517 74 W HA 0.338 4.548 4.660 -0.751 0.000 0.301 74 W C -2.484 173.908 176.519 -0.211 0.000 1.002 74 W CA -2.207 54.972 57.345 -0.278 0.000 1.415 74 W CB 2.206 31.606 29.460 -0.100 0.000 1.275 74 W HN 0.522 nan 8.180 nan 0.000 0.413 75 P HA -0.238 nan 4.420 nan 0.000 0.216 75 P C 1.253 178.486 177.300 -0.112 0.000 1.157 75 P CA 2.023 64.996 63.100 -0.213 0.000 0.880 75 P CB 0.411 31.872 31.700 -0.397 0.000 0.791 76 D N -0.591 119.642 120.400 -0.279 0.000 2.133 76 D HA -0.191 4.000 4.640 -0.748 0.000 0.192 76 D C 2.024 178.388 176.300 0.107 0.000 1.001 76 D CA 1.871 55.829 54.000 -0.070 0.000 0.844 76 D CB -0.990 39.812 40.800 0.003 0.000 0.944 76 D HN 0.097 nan 8.370 nan 0.000 0.447 77 A N 1.002 123.974 122.820 0.253 0.000 1.908 77 A HA -0.185 3.687 4.320 -0.748 0.000 0.218 77 A C 2.222 179.928 177.584 0.203 0.000 1.181 77 A CA 1.104 53.292 52.037 0.252 0.000 0.627 77 A CB -0.512 18.675 19.000 0.311 0.000 0.818 77 A HN 0.143 nan 8.150 nan 0.000 0.445 78 I N -0.407 120.313 120.570 0.249 0.000 2.202 78 I HA -0.179 3.542 4.170 -0.748 0.000 0.242 78 I C 2.566 178.833 176.117 0.249 0.000 1.091 78 I CA 1.384 62.850 61.300 0.277 0.000 1.368 78 I CB -1.368 36.882 38.000 0.415 0.000 1.058 78 I HN 0.363 nan 8.210 nan 0.000 0.410 79 R N 0.755 121.388 120.500 0.221 0.000 2.081 79 R HA -0.121 3.771 4.340 -0.748 0.000 0.235 79 R C 2.345 178.700 176.300 0.091 0.000 1.131 79 R CA 1.563 57.740 56.100 0.128 0.000 0.960 79 R CB -0.399 29.891 30.300 -0.017 0.000 0.856 79 R HN 0.359 nan 8.270 nan 0.000 0.436 80 A N 1.056 123.928 122.820 0.086 0.000 1.930 80 A HA -0.202 3.670 4.320 -0.748 0.000 0.217 80 A C 2.037 179.664 177.584 0.071 0.000 1.175 80 A CA 1.142 53.221 52.037 0.070 0.000 0.627 80 A CB -0.321 18.724 19.000 0.074 0.000 0.815 80 A HN 0.330 nan 8.150 nan 0.000 0.443 81 Q N -0.592 119.262 119.800 0.089 0.000 2.084 81 Q HA -0.113 3.778 4.340 -0.748 0.000 0.202 81 Q C 2.014 178.051 176.000 0.062 0.000 0.978 81 Q CA 1.547 57.394 55.803 0.074 0.000 0.844 81 Q CB -0.301 28.488 28.738 0.085 0.000 0.898 81 Q HN 0.745 nan 8.270 nan 0.000 0.426 82 I N 0.461 121.078 120.570 0.079 0.000 2.226 82 I HA -0.263 3.458 4.170 -0.748 0.000 0.245 82 I C 2.314 178.464 176.117 0.055 0.000 1.100 82 I CA 0.945 62.286 61.300 0.068 0.000 1.374 82 I CB -0.320 37.741 38.000 0.102 0.000 1.057 82 I HN 0.152 nan 8.210 nan 0.000 0.413 83 A N 0.454 123.307 122.820 0.055 0.000 2.070 83 A HA -0.040 3.832 4.320 -0.748 0.000 0.220 83 A C 2.338 179.944 177.584 0.036 0.000 1.159 83 A CA 1.606 53.668 52.037 0.042 0.000 0.656 83 A CB -0.554 18.467 19.000 0.036 0.000 0.800 83 A HN 0.439 nan 8.150 nan 0.000 0.453 84 A N -0.776 122.066 122.820 0.037 0.000 2.218 84 A HA 0.426 4.297 4.320 -0.748 0.000 0.209 84 A C 0.853 178.453 177.584 0.027 0.000 1.168 84 A CA -0.284 51.772 52.037 0.031 0.000 0.804 84 A CB -0.295 18.725 19.000 0.033 0.000 0.834 84 A HN 0.419 nan 8.150 nan 0.000 0.482 85 L N 1.837 123.076 121.223 0.027 0.000 2.485 85 L HA 0.099 3.990 4.340 -0.748 0.000 0.275 85 L C 1.170 178.054 176.870 0.023 0.000 1.207 85 L CA -0.273 54.579 54.840 0.019 0.000 0.855 85 L CB 0.649 42.717 42.059 0.015 0.000 1.114 85 L HN 0.474 nan 8.230 nan 0.000 0.485 86 S N 2.694 118.406 115.700 0.020 0.000 2.589 86 S HA 0.179 4.200 4.470 -0.748 0.000 0.265 86 S C -1.751 172.868 174.600 0.032 0.000 1.342 86 S CA -1.119 57.096 58.200 0.025 0.000 1.005 86 S CB 0.926 64.140 63.200 0.024 0.000 0.909 86 S HN 0.431 nan 8.310 nan 0.000 0.555 87 P HA -0.126 nan 4.420 nan 0.000 0.216 87 P C 1.441 178.778 177.300 0.062 0.000 1.153 87 P CA 1.406 64.534 63.100 0.047 0.000 0.858 87 P CB 0.020 31.744 31.700 0.041 0.000 0.789 88 E N -0.237 119.998 120.200 0.058 0.000 2.051 88 E HA -0.182 3.720 4.350 -0.748 0.000 0.192 88 E C 1.679 178.311 176.600 0.053 0.000 0.991 88 E CA 1.519 57.962 56.400 0.072 0.000 0.799 88 E CB -0.878 28.861 29.700 0.066 0.000 0.748 88 E HN 0.143 nan 8.360 nan 0.000 0.449 89 D N -0.460 119.953 120.400 0.023 0.000 2.144 89 D HA -0.157 4.035 4.640 -0.748 0.000 0.200 89 D C 1.857 178.141 176.300 -0.026 0.000 0.978 89 D CA 1.121 55.109 54.000 -0.019 0.000 0.833 89 D CB -0.307 40.478 40.800 -0.025 0.000 0.961 89 D HN 0.233 nan 8.370 nan 0.000 0.470 90 M N 0.740 120.350 119.600 0.017 0.000 2.159 90 M HA -0.086 3.945 4.480 -0.748 0.000 0.263 90 M C 1.941 178.288 176.300 0.078 0.000 1.063 90 M CA 1.205 56.529 55.300 0.039 0.000 1.110 90 M CB -0.344 32.291 32.600 0.059 0.000 1.374 90 M HN -0.253 nan 8.290 nan 0.000 0.411 91 S N 0.349 116.119 115.700 0.118 0.000 2.419 91 S HA -0.084 3.938 4.470 -0.748 0.000 0.235 91 S C 1.793 176.480 174.600 0.145 0.000 1.019 91 S CA 1.415 59.755 58.200 0.235 0.000 0.982 91 S CB -0.604 62.760 63.200 0.274 0.000 0.789 91 S HN 0.576 nan 8.310 nan 0.000 0.490 92 I N 1.119 121.656 120.570 -0.056 0.000 2.090 92 I HA -0.205 3.516 4.170 -0.748 0.000 0.236 92 I C 2.089 178.059 176.117 -0.245 0.000 1.064 92 I CA 1.281 62.340 61.300 -0.402 0.000 1.324 92 I CB -0.412 37.198 38.000 -0.651 0.000 1.044 92 I HN 0.241 nan 8.210 nan 0.000 0.399 93 L N -0.016 121.112 121.223 -0.159 0.000 2.046 93 L HA -0.242 3.650 4.340 -0.748 0.000 0.208 93 L C 2.653 179.550 176.870 0.044 0.000 1.077 93 L CA 1.289 56.076 54.840 -0.087 0.000 0.747 93 L CB -0.576 41.442 42.059 -0.069 0.000 0.896 93 L HN 0.316 nan 8.230 nan 0.000 0.432 94 Q N 0.362 120.227 119.800 0.109 0.000 2.119 94 Q HA -0.107 3.784 4.340 -0.748 0.000 0.201 94 Q C 2.103 178.209 176.000 0.176 0.000 0.972 94 Q CA 1.840 57.769 55.803 0.210 0.000 0.847 94 Q CB -0.397 28.527 28.738 0.310 0.000 0.903 94 Q HN 0.378 nan 8.270 nan 0.000 0.433 95 G N -0.792 108.021 108.800 0.022 0.000 2.402 95 G HA2 -0.295 3.216 3.960 -0.748 0.000 0.216 95 G HA3 -0.295 3.216 3.960 -0.748 0.000 0.216 95 G C 1.239 176.021 174.900 -0.197 0.000 1.162 95 G CA 0.788 45.618 45.100 -0.449 0.000 0.777 95 G HN 0.465 nan 8.290 nan 0.000 0.539 96 Y N 2.061 122.281 120.300 -0.133 0.000 2.145 96 Y HA -0.038 4.064 4.550 -0.747 0.000 0.286 96 Y C 2.945 178.732 175.900 -0.187 0.000 1.145 96 Y CA 1.292 59.301 58.100 -0.152 0.000 1.148 96 Y CB -0.478 37.885 38.460 -0.162 0.000 0.981 96 Y HN 0.250 nan 8.280 nan 0.000 0.507 97 A N 0.051 122.987 122.820 0.193 0.000 1.877 97 A HA -0.207 3.664 4.320 -0.748 0.000 0.216 97 A C 1.997 179.610 177.584 0.049 0.000 1.186 97 A CA 2.063 54.205 52.037 0.176 0.000 0.620 97 A CB -0.897 18.237 19.000 0.224 0.000 0.822 97 A HN 0.521 nan 8.150 nan 0.000 0.443 98 D N -0.333 120.074 120.400 0.011 0.000 2.117 98 D HA -0.088 4.103 4.640 -0.748 0.000 0.197 98 D C 2.082 178.167 176.300 -0.358 0.000 0.987 98 D CA 1.473 55.468 54.000 -0.009 0.000 0.829 98 D CB -0.796 40.133 40.800 0.216 0.000 0.961 98 D HN 0.443 nan 8.370 nan 0.000 0.460 99 G N 0.633 109.010 108.800 -0.705 0.000 2.440 99 G HA2 -0.256 3.255 3.960 -0.748 0.000 0.218 99 G HA3 -0.256 3.255 3.960 -0.748 0.000 0.218 99 G C 1.680 176.321 174.900 -0.432 0.000 1.154 99 G CA 0.596 45.089 45.100 -1.012 0.000 0.767 99 G HN 0.204 nan 8.290 nan 0.000 0.552 100 M N 0.561 119.950 119.600 -0.351 0.000 2.159 100 M HA -0.044 3.988 4.480 -0.748 0.000 0.263 100 M C 2.292 178.523 176.300 -0.115 0.000 1.063 100 M CA 1.004 56.131 55.300 -0.289 0.000 1.110 100 M CB -0.293 32.017 32.600 -0.483 0.000 1.374 100 M HN 0.120 nan 8.290 nan 0.000 0.411 101 N N 0.783 119.450 118.700 -0.055 0.000 2.244 101 N HA -0.057 4.235 4.740 -0.748 0.000 0.183 101 N C 1.652 177.197 175.510 0.057 0.000 1.016 101 N CA 1.480 54.556 53.050 0.044 0.000 0.866 101 N CB -0.402 38.143 38.487 0.097 0.000 0.980 101 N HN 0.326 nan 8.380 nan 0.000 0.430 102 A N 0.437 123.293 122.820 0.060 0.000 1.898 102 A HA -0.133 3.739 4.320 -0.748 0.000 0.216 102 A C 2.070 179.792 177.584 0.230 0.000 1.181 102 A CA 0.827 52.978 52.037 0.190 0.000 0.620 102 A CB -0.918 18.254 19.000 0.286 0.000 0.819 102 A HN 0.538 nan 8.150 nan 0.000 0.442 103 W N 0.411 121.679 121.300 -0.053 0.000 2.409 103 W HA -0.095 4.117 4.660 -0.747 0.000 0.299 103 W C 1.704 178.144 176.519 -0.133 0.000 1.203 103 W CA 1.289 58.509 57.345 -0.209 0.000 1.298 103 W CB -0.109 29.037 29.460 -0.522 0.000 1.127 103 W HN 0.306 nan 8.180 nan 0.000 0.528 104 I N 0.947 121.470 120.570 -0.079 0.000 2.264 104 I HA -0.332 3.389 4.170 -0.748 0.000 0.248 104 I C 1.894 177.900 176.117 -0.186 0.000 1.111 104 I CA 1.558 62.773 61.300 -0.143 0.000 1.382 104 I CB -0.604 37.390 38.000 -0.009 0.000 1.060 104 I HN -0.163 nan 8.210 nan 0.000 0.418 105 D N 0.925 121.256 120.400 -0.114 0.000 2.178 105 D HA -0.142 4.049 4.640 -0.748 0.000 0.202 105 D C 2.136 178.331 176.300 -0.175 0.000 0.974 105 D CA 1.138 55.081 54.000 -0.096 0.000 0.841 105 D CB -0.088 40.704 40.800 -0.014 0.000 0.953 105 D HN 0.323 nan 8.370 nan 0.000 0.478 106 K N 0.168 120.392 120.400 -0.295 0.000 2.155 106 K HA -0.008 3.864 4.320 -0.748 0.000 0.203 106 K C 2.089 178.390 176.600 -0.498 0.000 1.052 106 K CA 0.232 56.275 56.287 -0.406 0.000 0.948 106 K CB 0.251 32.406 32.500 -0.576 0.000 0.728 106 K HN -0.038 nan 8.250 nan 0.000 0.448 107 V N 2.067 121.623 119.914 -0.596 0.000 2.358 107 V HA -0.204 3.467 4.120 -0.748 0.000 0.246 107 V C 1.417 177.338 176.094 -0.288 0.000 1.047 107 V CA 1.574 63.590 62.300 -0.473 0.000 1.035 107 V CB -0.373 31.184 31.823 -0.444 0.000 0.658 107 V HN 0.339 nan 8.190 nan 0.000 0.452 108 N N -0.463 118.093 118.700 -0.241 0.000 2.467 108 N HA -0.042 4.250 4.740 -0.748 0.000 0.184 108 N C 1.643 177.077 175.510 -0.126 0.000 1.106 108 N CA 0.927 53.877 53.050 -0.166 0.000 0.892 108 N CB 0.200 38.607 38.487 -0.134 0.000 0.969 108 N HN 0.412 nan 8.380 nan 0.000 0.454 109 T N 0.154 114.623 114.554 -0.143 0.000 3.044 109 T HA 0.140 4.041 4.350 -0.748 0.000 0.255 109 T C 0.454 175.094 174.700 -0.099 0.000 1.073 109 T CA 0.440 62.478 62.100 -0.105 0.000 1.125 109 T CB 0.261 69.069 68.868 -0.100 0.000 0.908 109 T HN 0.206 nan 8.240 nan 0.000 0.480 110 N N 1.276 119.898 118.700 -0.131 0.000 2.703 110 N HA 0.162 4.454 4.740 -0.748 0.000 0.283 110 N C -2.405 173.041 175.510 -0.107 0.000 1.851 110 N CA -0.885 52.103 53.050 -0.103 0.000 0.826 110 N CB 1.687 40.114 38.487 -0.100 0.000 1.239 110 N HN 0.234 nan 8.380 nan 0.000 0.495 111 P HA -0.130 nan 4.420 nan 0.000 0.218 111 P C 0.635 177.904 177.300 -0.052 0.000 1.149 111 P CA 1.370 64.417 63.100 -0.087 0.000 0.817 111 P CB 0.389 32.042 31.700 -0.080 0.000 0.785 112 E N 0.097 120.274 120.200 -0.039 0.000 2.401 112 E HA -0.097 3.804 4.350 -0.748 0.000 0.199 112 E C 1.552 178.143 176.600 -0.016 0.000 1.023 112 E CA 1.682 58.069 56.400 -0.022 0.000 0.859 112 E CB -1.432 28.257 29.700 -0.018 0.000 0.780 112 E HN 0.450 nan 8.360 nan 0.000 0.523 113 T N -3.531 111.010 114.554 -0.022 0.000 3.010 113 T HA 0.238 4.139 4.350 -0.748 0.000 0.253 113 T C 1.425 176.125 174.700 0.001 0.000 0.939 113 T CA -0.302 61.794 62.100 -0.006 0.000 0.910 113 T CB -0.286 68.580 68.868 -0.003 0.000 1.226 113 T HN 0.123 nan 8.240 nan 0.000 0.508 114 L N 0.408 121.610 121.223 -0.034 0.000 2.638 114 L HA 0.515 4.407 4.340 -0.748 0.000 0.232 114 L C 0.329 177.190 176.870 -0.015 0.000 1.099 114 L CA -0.312 54.510 54.840 -0.031 0.000 0.883 114 L CB 0.293 42.246 42.059 -0.175 0.000 1.136 114 L HN 0.197 nan 8.230 nan 0.000 0.492 115 L N 2.731 123.935 121.223 -0.031 0.000 2.361 115 L HA 0.331 4.222 4.340 -0.748 0.000 0.278 115 L C -2.100 174.825 176.870 0.092 0.000 1.113 115 L CA -1.429 53.406 54.840 -0.009 0.000 0.849 115 L CB 0.047 42.078 42.059 -0.047 0.000 1.155 115 L HN -0.200 nan 8.230 nan 0.000 0.452 116 P HA -0.033 nan 4.420 nan 0.000 0.262 116 P C 0.251 177.625 177.300 0.122 0.000 1.182 116 P CA 0.128 63.345 63.100 0.196 0.000 0.761 116 P CB 0.463 32.362 31.700 0.332 0.000 0.795 117 K N 3.082 123.489 120.400 0.012 0.000 2.160 117 K HA -0.295 3.576 4.320 -0.748 0.000 0.206 117 K C 1.373 177.897 176.600 -0.127 0.000 1.047 117 K CA 1.733 57.997 56.287 -0.038 0.000 0.930 117 K CB 0.006 32.477 32.500 -0.048 0.000 0.720 117 K HN 0.346 nan 8.250 nan 0.000 0.450 118 Q N -0.245 119.350 119.800 -0.342 0.000 2.135 118 Q HA -0.132 3.760 4.340 -0.748 0.000 0.204 118 Q C 1.763 177.458 176.000 -0.508 0.000 0.981 118 Q CA 1.965 57.344 55.803 -0.707 0.000 0.856 118 Q CB -0.249 27.325 28.738 -1.941 0.000 0.902 118 Q HN 0.314 nan 8.270 nan 0.000 0.425 119 F N 0.440 120.215 119.950 -0.292 0.000 2.134 119 F HA -0.182 3.897 4.527 -0.747 0.000 0.299 119 F C 2.093 177.845 175.800 -0.080 0.000 1.097 119 F CA 1.335 59.215 58.000 -0.200 0.000 1.264 119 F CB -0.619 38.242 39.000 -0.233 0.000 1.001 119 F HN 0.193 nan 8.300 nan 0.000 0.479 120 N N -0.167 118.601 118.700 0.112 0.000 2.058 120 N HA -0.180 4.112 4.740 -0.748 0.000 0.191 120 N C 1.643 177.184 175.510 0.052 0.000 1.037 120 N CA 2.385 55.477 53.050 0.069 0.000 0.848 120 N CB -0.564 37.941 38.487 0.030 0.000 1.021 120 N HN 0.112 nan 8.380 nan 0.000 0.422 121 T N -0.675 113.876 114.554 -0.005 0.000 2.684 121 T HA -0.101 3.801 4.350 -0.748 0.000 0.267 121 T C 1.228 175.875 174.700 -0.087 0.000 1.036 121 T CA 1.402 63.447 62.100 -0.092 0.000 1.148 121 T CB -0.510 68.241 68.868 -0.194 0.000 0.863 121 T HN 0.237 nan 8.240 nan 0.000 0.436 122 F N 0.839 120.828 119.950 0.064 0.000 2.811 122 F HA 0.338 4.417 4.527 -0.746 0.000 0.301 122 F C 1.841 177.858 175.800 0.361 0.000 1.151 122 F CA 0.142 58.283 58.000 0.236 0.000 1.412 122 F CB -0.266 38.994 39.000 0.432 0.000 1.113 122 F HN 0.321 nan 8.300 nan 0.000 0.579 123 G N 0.866 109.914 108.800 0.413 0.000 2.182 123 G HA2 -0.276 3.236 3.960 -0.748 0.000 0.248 123 G HA3 -0.276 3.236 3.960 -0.748 0.000 0.248 123 G C -0.188 175.002 174.900 0.484 0.000 1.042 123 G CA 0.265 45.574 45.100 0.348 0.000 0.775 123 G HN 0.423 nan 8.290 nan 0.000 0.501 124 F N -1.938 118.164 119.950 0.253 0.000 2.789 124 F HA 0.883 4.960 4.527 -0.749 0.000 0.319 124 F C -0.234 175.732 175.800 0.276 0.000 1.168 124 F CA -1.049 57.087 58.000 0.227 0.000 0.934 124 F CB 0.801 39.927 39.000 0.211 0.000 1.375 124 F HN 0.589 nan 8.300 nan 0.000 0.480 125 T N -0.526 114.105 114.554 0.128 0.000 2.908 125 T HA 0.760 4.661 4.350 -0.748 0.000 0.290 125 T C -3.067 171.542 174.700 -0.151 0.000 1.034 125 T CA -2.041 59.955 62.100 -0.174 0.000 1.010 125 T CB 2.038 70.840 68.868 -0.111 0.000 1.068 125 T HN 0.698 nan 8.240 nan 0.000 0.481 126 P HA 0.405 nan 4.420 nan 0.000 0.274 126 P C -0.906 176.382 177.300 -0.021 0.000 1.231 126 P CA -0.575 62.410 63.100 -0.192 0.000 0.790 126 P CB 1.029 32.462 31.700 -0.445 0.000 0.951 127 K N 1.179 121.638 120.400 0.097 0.000 2.346 127 K HA 0.454 4.325 4.320 -0.748 0.000 0.238 127 K C 0.388 177.093 176.600 0.175 0.000 1.039 127 K CA -0.991 55.349 56.287 0.089 0.000 0.861 127 K CB 1.725 34.259 32.500 0.056 0.000 1.278 127 K HN 0.311 nan 8.250 nan 0.000 0.460 128 R N 0.333 120.924 120.500 0.152 0.000 2.756 128 R HA 0.013 3.904 4.340 -0.748 0.000 0.264 128 R C -0.704 175.760 176.300 0.273 0.000 1.026 128 R CA 0.419 56.660 56.100 0.235 0.000 1.121 128 R CB 0.272 30.662 30.300 0.150 0.000 0.999 128 R HN 0.385 nan 8.270 nan 0.000 0.449 129 W N 0.943 122.280 121.300 0.062 0.000 2.578 129 W HA 0.288 4.496 4.660 -0.752 0.000 0.346 129 W C 0.018 176.588 176.519 0.085 0.000 1.075 129 W CA -0.594 56.796 57.345 0.074 0.000 1.233 129 W CB 1.011 30.517 29.460 0.077 0.000 1.358 129 W HN 0.559 nan 8.180 nan 0.000 0.574 130 E N 1.161 121.532 120.200 0.285 0.000 2.359 130 E HA 0.517 4.418 4.350 -0.748 0.000 0.266 130 E C -2.313 174.423 176.600 0.227 0.000 0.920 130 E CA -1.989 54.546 56.400 0.225 0.000 0.788 130 E CB 2.470 32.272 29.700 0.170 0.000 1.279 130 E HN -0.059 nan 8.360 nan 0.000 0.438 131 P HA -0.187 nan 4.420 nan 0.000 0.216 131 P C 0.967 178.347 177.300 0.134 0.000 1.154 131 P CA 1.133 64.313 63.100 0.133 0.000 0.865 131 P CB -0.079 31.692 31.700 0.118 0.000 0.789 132 F N 1.296 121.267 119.950 0.034 0.000 2.065 132 F HA -0.254 3.827 4.527 -0.743 0.000 0.298 132 F C 1.747 177.550 175.800 0.005 0.000 1.112 132 F CA 1.880 59.891 58.000 0.019 0.000 1.212 132 F CB -0.901 38.106 39.000 0.011 0.000 0.975 132 F HN -0.128 nan 8.300 nan 0.000 0.476 133 D N 0.197 120.590 120.400 -0.011 0.000 2.104 133 D HA -0.181 4.011 4.640 -0.748 0.000 0.194 133 D C 2.548 178.814 176.300 -0.057 0.000 0.994 133 D CA 1.947 55.847 54.000 -0.167 0.000 0.830 133 D CB -0.782 39.905 40.800 -0.189 0.000 0.959 133 D HN 0.300 nan 8.370 nan 0.000 0.452 134 V N 1.696 121.665 119.914 0.092 0.000 2.343 134 V HA -0.233 3.439 4.120 -0.748 0.000 0.247 134 V C 2.619 178.631 176.094 -0.136 0.000 1.051 134 V CA 1.839 64.130 62.300 -0.015 0.000 1.036 134 V CB -0.851 30.862 31.823 -0.184 0.000 0.654 134 V HN 0.188 nan 8.190 nan 0.000 0.451 135 A N -0.712 122.021 122.820 -0.145 0.000 1.933 135 A HA -0.190 3.682 4.320 -0.748 0.000 0.218 135 A C 2.178 179.683 177.584 -0.132 0.000 1.175 135 A CA 1.813 53.772 52.037 -0.129 0.000 0.628 135 A CB -0.452 18.488 19.000 -0.100 0.000 0.814 135 A HN 0.399 nan 8.150 nan 0.000 0.444 136 M N -0.199 119.217 119.600 -0.306 0.000 2.296 136 M HA -0.027 4.004 4.480 -0.748 0.000 0.265 136 M C 1.873 178.044 176.300 -0.217 0.000 1.064 136 M CA 0.757 55.832 55.300 -0.375 0.000 1.109 136 M CB -1.043 31.161 32.600 -0.659 0.000 1.396 136 M HN 0.319 nan 8.290 nan 0.000 0.430 137 I N -0.770 119.733 120.570 -0.112 0.000 2.163 137 I HA -0.307 3.415 4.170 -0.748 0.000 0.243 137 I C 2.413 178.526 176.117 -0.008 0.000 1.085 137 I CA 1.563 62.843 61.300 -0.034 0.000 1.347 137 I CB -1.350 36.676 38.000 0.043 0.000 1.044 137 I HN 0.188 nan 8.210 nan 0.000 0.408 138 F N 1.484 121.364 119.950 -0.117 0.000 2.128 138 F HA -0.136 3.953 4.527 -0.729 0.000 0.295 138 F C 2.473 178.225 175.800 -0.080 0.000 1.100 138 F CA 1.327 59.279 58.000 -0.080 0.000 1.260 138 F CB -0.325 38.624 39.000 -0.085 0.000 1.009 138 F HN -0.221 nan 8.300 nan 0.000 0.476 139 V N 0.543 120.464 119.914 0.012 0.000 2.332 139 V HA -0.281 3.390 4.120 -0.748 0.000 0.248 139 V C 2.652 178.615 176.094 -0.218 0.000 1.055 139 V CA 2.108 64.351 62.300 -0.094 0.000 1.038 139 V CB -1.648 30.139 31.823 -0.059 0.000 0.651 139 V HN 0.573 nan 8.190 nan 0.000 0.450 140 G N -0.488 108.169 108.800 -0.238 0.000 2.453 140 G HA2 -0.154 3.357 3.960 -0.748 0.000 0.215 140 G HA3 -0.154 3.357 3.960 -0.748 0.000 0.215 140 G C 1.583 176.352 174.900 -0.219 0.000 1.147 140 G CA 1.221 46.174 45.100 -0.246 0.000 0.802 140 G HN 0.585 nan 8.290 nan 0.000 0.535 141 T N -3.183 111.254 114.554 -0.195 0.000 3.086 141 T HA 0.347 4.249 4.350 -0.748 0.000 0.250 141 T C 1.607 176.222 174.700 -0.142 0.000 1.074 141 T CA 0.739 62.744 62.100 -0.158 0.000 0.988 141 T CB 0.377 69.210 68.868 -0.058 0.000 0.988 141 T HN 0.132 nan 8.240 nan 0.000 0.530 142 M N 0.968 120.411 119.600 -0.261 0.000 2.741 142 M HA 0.679 4.710 4.480 -0.748 0.000 0.211 142 M C 2.159 178.324 176.300 -0.225 0.000 1.811 142 M CA 0.935 56.107 55.300 -0.213 0.000 1.185 142 M CB -0.520 31.698 32.600 -0.637 0.000 1.320 142 M HN 0.053 nan 8.290 nan 0.000 0.583 143 A N 0.945 123.534 122.820 -0.386 0.000 1.835 143 A HA -0.107 3.764 4.320 -0.748 0.000 0.215 143 A C 1.792 179.300 177.584 -0.126 0.000 1.199 143 A CA 2.251 54.169 52.037 -0.199 0.000 0.615 143 A CB -1.245 17.666 19.000 -0.147 0.000 0.838 143 A HN 0.666 nan 8.150 nan 0.000 0.444 144 N N -1.124 117.485 118.700 -0.151 0.000 2.512 144 N HA -0.059 4.232 4.740 -0.748 0.000 0.183 144 N C 1.584 176.992 175.510 -0.170 0.000 1.073 144 N CA 1.171 54.146 53.050 -0.125 0.000 0.911 144 N CB -0.192 38.220 38.487 -0.125 0.000 0.964 144 N HN 0.667 nan 8.380 nan 0.000 0.447 145 R N -1.408 118.934 120.500 -0.263 0.000 2.316 145 R HA 0.206 4.097 4.340 -0.748 0.000 0.201 145 R C 0.349 176.328 176.300 -0.535 0.000 0.888 145 R CA 0.339 56.180 56.100 -0.431 0.000 1.041 145 R CB 0.191 30.124 30.300 -0.612 0.000 1.115 145 R HN -0.021 nan 8.270 nan 0.000 0.559 146 F N -1.075 118.824 119.950 -0.085 0.000 2.728 146 F HA 0.368 4.882 4.527 -0.022 0.000 0.314 146 F C 1.183 176.948 175.800 -0.059 0.000 1.094 146 F CA -0.162 57.796 58.000 -0.069 0.000 1.217 146 F CB 1.268 40.221 39.000 -0.078 0.000 1.056 146 F HN -0.087 nan 8.300 nan 0.000 0.577 147 S N -0.880 114.862 115.700 0.070 0.000 2.941 147 S HA 0.131 4.153 4.470 -0.748 0.000 0.251 147 S C -0.238 174.368 174.600 0.011 0.000 1.029 147 S CA -0.162 58.063 58.200 0.042 0.000 1.062 147 S CB -0.264 62.957 63.200 0.034 0.000 0.977 147 S HN 0.160 nan 8.310 nan 0.000 0.552 148 D N 1.296 121.691 120.400 -0.008 0.000 2.957 148 D HA 0.320 4.511 4.640 -0.748 0.000 0.352 148 D C -0.851 175.439 176.300 -0.018 0.000 1.352 148 D CA -0.044 53.946 54.000 -0.017 0.000 0.831 148 D CB 0.504 41.283 40.800 -0.035 0.000 1.147 148 D HN 0.141 nan 8.370 nan 0.000 0.467 149 S N -0.057 115.639 115.700 -0.008 0.000 2.442 149 S HA 0.685 4.707 4.470 -0.748 0.000 0.297 149 S C -0.249 174.345 174.600 -0.010 0.000 1.131 149 S CA -0.672 57.522 58.200 -0.010 0.000 1.092 149 S CB 1.887 65.086 63.200 -0.002 0.000 0.998 149 S HN 0.194 nan 8.310 nan 0.000 0.478 150 T N 0.815 115.362 114.554 -0.011 0.000 3.047 150 T HA 0.464 4.365 4.350 -0.748 0.000 0.340 150 T C -0.478 174.218 174.700 -0.007 0.000 1.421 150 T CA -0.530 61.565 62.100 -0.008 0.000 1.090 150 T CB 1.098 69.964 68.868 -0.004 0.000 1.292 150 T HN 0.583 nan 8.240 nan 0.000 0.480 151 S N 2.583 118.282 115.700 -0.003 0.000 2.902 151 S HA 0.305 4.327 4.470 -0.748 0.000 0.250 151 S C 0.929 175.540 174.600 0.018 0.000 1.046 151 S CA -0.423 57.779 58.200 0.003 0.000 1.069 151 S CB 0.135 63.334 63.200 -0.003 0.000 0.967 151 S HN 0.759 nan 8.310 nan 0.000 0.530 152 E N 1.394 121.604 120.200 0.017 0.000 2.130 152 E HA -0.129 3.773 4.350 -0.748 0.000 0.196 152 E C 1.288 177.899 176.600 0.018 0.000 0.998 152 E CA 1.778 58.192 56.400 0.024 0.000 0.806 152 E CB -0.319 29.390 29.700 0.014 0.000 0.738 152 E HN 0.683 nan 8.360 nan 0.000 0.459 153 I N 1.085 121.660 120.570 0.009 0.000 2.286 153 I HA -0.232 3.490 4.170 -0.748 0.000 0.245 153 I C 1.924 178.047 176.117 0.009 0.000 1.104 153 I CA 0.831 62.133 61.300 0.003 0.000 1.397 153 I CB -0.162 37.838 38.000 -0.001 0.000 1.072 153 I HN 0.027 nan 8.210 nan 0.000 0.417 154 D N 1.001 121.411 120.400 0.018 0.000 2.097 154 D HA -0.147 4.045 4.640 -0.748 0.000 0.197 154 D C 1.835 178.168 176.300 0.056 0.000 0.984 154 D CA 1.171 55.187 54.000 0.027 0.000 0.826 154 D CB -0.412 40.401 40.800 0.021 0.000 0.973 154 D HN 0.297 nan 8.370 nan 0.000 0.460 155 N N 0.959 119.710 118.700 0.084 0.000 2.094 155 N HA -0.157 4.135 4.740 -0.748 0.000 0.191 155 N C 1.855 177.415 175.510 0.084 0.000 1.023 155 N CA 0.434 53.596 53.050 0.187 0.000 0.857 155 N CB -0.545 38.084 38.487 0.238 0.000 1.013 155 N HN 0.172 nan 8.380 nan 0.000 0.426 156 L N 0.689 121.906 121.223 -0.009 0.000 2.156 156 L HA 0.101 3.992 4.340 -0.748 0.000 0.208 156 L C 2.001 178.838 176.870 -0.054 0.000 1.095 156 L CA 1.195 55.983 54.840 -0.086 0.000 0.770 156 L CB -0.851 41.167 42.059 -0.067 0.000 0.914 156 L HN 0.135 nan 8.230 nan 0.000 0.439 157 A N -0.693 122.122 122.820 -0.008 0.000 1.930 157 A HA -0.166 3.706 4.320 -0.748 0.000 0.217 157 A C 2.200 179.798 177.584 0.024 0.000 1.175 157 A CA 1.728 53.767 52.037 0.003 0.000 0.627 157 A CB -0.886 18.120 19.000 0.010 0.000 0.815 157 A HN 0.469 nan 8.150 nan 0.000 0.443 158 L N -0.641 120.622 121.223 0.067 0.000 2.027 158 L HA -0.091 3.800 4.340 -0.748 0.000 0.206 158 L C 2.213 179.160 176.870 0.129 0.000 1.074 158 L CA 2.102 57.016 54.840 0.123 0.000 0.745 158 L CB -0.629 41.553 42.059 0.206 0.000 0.898 158 L HN 0.325 nan 8.230 nan 0.000 0.433 159 L N -0.737 120.512 121.223 0.043 0.000 2.046 159 L HA -0.175 3.716 4.340 -0.748 0.000 0.208 159 L C 2.297 179.138 176.870 -0.049 0.000 1.077 159 L CA 2.492 57.264 54.840 -0.113 0.000 0.747 159 L CB -1.199 40.505 42.059 -0.592 0.000 0.896 159 L HN 0.362 nan 8.230 nan 0.000 0.432 160 T N -0.109 114.414 114.554 -0.051 0.000 2.746 160 T HA -0.144 3.757 4.350 -0.748 0.000 0.267 160 T C 1.888 176.589 174.700 0.003 0.000 1.039 160 T CA 1.353 63.436 62.100 -0.028 0.000 1.142 160 T CB -0.491 68.358 68.868 -0.030 0.000 0.866 160 T HN 0.548 nan 8.240 nan 0.000 0.444 161 A N 1.021 123.853 122.820 0.020 0.000 1.930 161 A HA 0.093 3.965 4.320 -0.748 0.000 0.217 161 A C 2.277 179.887 177.584 0.044 0.000 1.175 161 A CA 0.986 53.037 52.037 0.023 0.000 0.627 161 A CB -0.727 18.289 19.000 0.028 0.000 0.815 161 A HN 0.466 nan 8.150 nan 0.000 0.443 162 L N -0.801 120.484 121.223 0.103 0.000 2.141 162 L HA -0.162 3.729 4.340 -0.748 0.000 0.209 162 L C 2.492 179.478 176.870 0.193 0.000 1.094 162 L CA 1.416 56.378 54.840 0.204 0.000 0.763 162 L CB -0.337 41.883 42.059 0.267 0.000 0.908 162 L HN 0.355 nan 8.230 nan 0.000 0.437 163 K N -0.598 119.864 120.400 0.104 0.000 2.217 163 K HA -0.162 3.709 4.320 -0.748 0.000 0.202 163 K C 1.725 178.355 176.600 0.050 0.000 1.051 163 K CA 0.980 57.315 56.287 0.081 0.000 0.952 163 K CB -0.071 32.449 32.500 0.033 0.000 0.736 163 K HN 0.277 nan 8.250 nan 0.000 0.453 164 D N 1.362 121.773 120.400 0.019 0.000 2.162 164 D HA -0.146 4.045 4.640 -0.748 0.000 0.203 164 D C 1.794 178.068 176.300 -0.044 0.000 0.967 164 D CA 1.033 55.027 54.000 -0.009 0.000 0.840 164 D CB 0.352 41.141 40.800 -0.018 0.000 0.972 164 D HN 0.081 nan 8.370 nan 0.000 0.482 165 K N -0.907 119.439 120.400 -0.090 0.000 2.044 165 K HA -0.135 3.736 4.320 -0.748 0.000 0.204 165 K C 1.448 177.874 176.600 -0.291 0.000 1.049 165 K CA 0.905 57.038 56.287 -0.258 0.000 0.945 165 K CB -0.005 32.225 32.500 -0.449 0.000 0.724 165 K HN 0.110 nan 8.250 nan 0.000 0.440 166 Y N -0.107 120.205 120.300 0.020 0.000 2.458 166 Y HA 0.299 4.400 4.550 -0.748 0.000 0.256 166 Y C 0.691 176.602 175.900 0.019 0.000 1.159 166 Y CA 0.316 58.429 58.100 0.022 0.000 1.261 166 Y CB 1.128 39.606 38.460 0.030 0.000 1.119 166 Y HN 0.342 nan 8.280 nan 0.000 0.524 167 G N -0.495 108.387 108.800 0.136 0.000 2.663 167 G HA2 -0.182 3.330 3.960 -0.748 0.000 0.686 167 G HA3 -0.182 3.330 3.960 -0.748 0.000 0.686 167 G C 0.432 175.383 174.900 0.086 0.000 1.288 167 G CA -0.540 44.613 45.100 0.089 0.000 0.836 167 G HN -0.066 nan 8.290 nan 0.000 0.584 168 V N 1.079 121.025 119.914 0.054 0.000 2.220 168 V HA -0.201 3.471 4.120 -0.748 0.000 0.246 168 V C 3.228 179.349 176.094 0.044 0.000 1.049 168 V CA 3.642 65.966 62.300 0.040 0.000 1.003 168 V CB -1.021 30.817 31.823 0.024 0.000 0.634 168 V HN 1.561 nan 8.190 nan 0.000 0.444 169 S N -1.049 114.676 115.700 0.042 0.000 2.383 169 S HA -0.239 3.782 4.470 -0.748 0.000 0.227 169 S C 1.933 176.559 174.600 0.042 0.000 1.026 169 S CA 1.249 59.472 58.200 0.038 0.000 0.981 169 S CB -0.422 62.797 63.200 0.031 0.000 0.818 169 S HN 0.572 nan 8.310 nan 0.000 0.472 170 Q N 1.228 121.059 119.800 0.052 0.000 2.123 170 Q HA 0.000 3.892 4.340 -0.748 0.000 0.199 170 Q C 2.305 178.325 176.000 0.033 0.000 0.966 170 Q CA 1.458 57.280 55.803 0.032 0.000 0.845 170 Q CB -0.731 28.044 28.738 0.061 0.000 0.907 170 Q HN 0.699 nan 8.270 nan 0.000 0.439 171 G N 0.833 109.700 108.800 0.111 0.000 2.418 171 G HA2 -0.288 3.224 3.960 -0.748 0.000 0.217 171 G HA3 -0.288 3.224 3.960 -0.748 0.000 0.217 171 G C 1.381 176.355 174.900 0.123 0.000 1.158 171 G CA 0.990 46.182 45.100 0.154 0.000 0.771 171 G HN 0.285 nan 8.290 nan 0.000 0.545 172 M N 1.649 121.300 119.600 0.086 0.000 2.108 172 M HA 0.112 4.144 4.480 -0.748 0.000 0.261 172 M C 2.619 178.999 176.300 0.133 0.000 1.066 172 M CA 1.677 57.032 55.300 0.091 0.000 1.107 172 M CB -0.467 32.164 32.600 0.053 0.000 1.356 172 M HN 0.228 nan 8.290 nan 0.000 0.406 173 A N -1.374 121.494 122.820 0.080 0.000 1.969 173 A HA -0.041 3.831 4.320 -0.748 0.000 0.218 173 A C 2.150 179.765 177.584 0.051 0.000 1.169 173 A CA 1.654 53.728 52.037 0.061 0.000 0.635 173 A CB -1.023 17.990 19.000 0.022 0.000 0.810 173 A HN 0.375 nan 8.150 nan 0.000 0.445 174 V N -1.454 118.473 119.914 0.022 0.000 2.453 174 V HA -0.183 3.489 4.120 -0.748 0.000 0.247 174 V C 2.200 178.342 176.094 0.079 0.000 1.048 174 V CA 1.798 64.090 62.300 -0.013 0.000 1.049 174 V CB -0.859 30.887 31.823 -0.129 0.000 0.672 174 V HN 0.644 nan 8.190 nan 0.000 0.457 175 F N 1.747 121.702 119.950 0.008 0.000 2.216 175 F HA -0.131 3.947 4.527 -0.747 0.000 0.300 175 F C 2.037 177.851 175.800 0.022 0.000 1.085 175 F CA 1.417 59.425 58.000 0.013 0.000 1.326 175 F CB -0.146 38.865 39.000 0.018 0.000 1.027 175 F HN 0.218 nan 8.300 nan 0.000 0.497 176 N N 0.151 118.942 118.700 0.151 0.000 2.461 176 N HA -0.089 4.202 4.740 -0.748 0.000 0.188 176 N C 1.566 177.149 175.510 0.123 0.000 1.134 176 N CA 0.470 53.593 53.050 0.121 0.000 0.878 176 N CB -0.145 38.441 38.487 0.164 0.000 0.972 176 N HN 0.559 nan 8.380 nan 0.000 0.456 177 Q N -0.047 119.792 119.800 0.065 0.000 2.324 177 Q HA 0.186 4.077 4.340 -0.748 0.000 0.207 177 Q C 1.475 177.522 176.000 0.080 0.000 0.928 177 Q CA 0.256 56.129 55.803 0.117 0.000 0.890 177 Q CB 0.405 29.172 28.738 0.049 0.000 1.001 177 Q HN 0.242 nan 8.270 nan 0.000 0.517 178 L N -0.045 121.105 121.223 -0.121 0.000 2.354 178 L HA 0.153 4.044 4.340 -0.748 0.000 0.212 178 L C 0.919 177.469 176.870 -0.534 0.000 1.091 178 L CA 0.507 55.191 54.840 -0.261 0.000 0.828 178 L CB 0.417 42.349 42.059 -0.211 0.000 0.973 178 L HN -0.105 nan 8.230 nan 0.000 0.461 179 K N 0.707 120.727 120.400 -0.634 0.000 3.146 179 K HA 0.132 4.003 4.320 -0.748 0.000 0.168 179 K C -0.915 175.368 176.600 -0.529 0.000 1.075 179 K CA -0.672 55.153 56.287 -0.770 0.000 0.843 179 K CB -0.146 31.798 32.500 -0.927 0.000 1.002 179 K HN 0.106 nan 8.250 nan 0.000 0.597 180 W N 1.744 122.931 121.300 -0.188 0.000 2.209 180 W HA 0.132 4.342 4.660 -0.749 0.000 0.344 180 W C 0.761 177.238 176.519 -0.070 0.000 1.285 180 W CA -0.825 56.461 57.345 -0.097 0.000 1.267 180 W CB 0.046 29.469 29.460 -0.063 0.000 1.167 180 W HN 0.246 nan 8.180 nan 0.000 0.574 181 L N 3.260 124.639 121.223 0.261 0.000 2.044 181 L HA 0.098 3.990 4.340 -0.748 0.000 0.205 181 L C 0.724 177.720 176.870 0.210 0.000 1.075 181 L CA 1.685 56.621 54.840 0.160 0.000 0.747 181 L CB -0.528 41.611 42.059 0.134 0.000 0.903 181 L HN 0.474 nan 8.230 nan 0.000 0.435 182 V N -3.018 117.046 119.914 0.249 0.000 3.078 182 V HA 0.585 4.257 4.120 -0.748 0.000 0.311 182 V C -1.027 175.057 176.094 -0.018 0.000 1.138 182 V CA -0.949 61.449 62.300 0.164 0.000 1.007 182 V CB 1.620 33.511 31.823 0.112 0.000 1.045 182 V HN 0.232 nan 8.190 nan 0.000 0.432 183 N N 2.421 121.019 118.700 -0.169 0.000 2.533 183 N HA 0.478 4.769 4.740 -0.748 0.000 0.289 183 N C -1.975 173.400 175.510 -0.225 0.000 1.103 183 N CA -1.519 51.264 53.050 -0.446 0.000 0.877 183 N CB 2.714 40.636 38.487 -0.942 0.000 1.419 183 N HN 0.587 nan 8.380 nan 0.000 0.517 184 P HA -0.080 nan 4.420 nan 0.000 0.225 184 P C 0.796 178.037 177.300 -0.099 0.000 1.148 184 P CA 0.862 63.904 63.100 -0.096 0.000 0.779 184 P CB 0.234 31.888 31.700 -0.076 0.000 0.780 185 S N -1.354 114.258 115.700 -0.146 0.000 2.593 185 S HA 0.315 4.337 4.470 -0.748 0.000 0.217 185 S C 1.101 175.648 174.600 -0.089 0.000 0.966 185 S CA -0.277 57.855 58.200 -0.114 0.000 0.914 185 S CB -0.650 62.468 63.200 -0.137 0.000 0.776 185 S HN 0.183 nan 8.310 nan 0.000 0.523 186 A N 3.262 126.030 122.820 -0.086 0.000 2.491 186 A HA 0.503 4.375 4.320 -0.748 0.000 0.261 186 A C -2.272 175.301 177.584 -0.018 0.000 1.101 186 A CA -1.174 50.842 52.037 -0.036 0.000 0.772 186 A CB -0.571 18.424 19.000 -0.007 0.000 1.043 186 A HN 0.327 nan 8.150 nan 0.000 0.501 187 P HA 0.209 nan 4.420 nan 0.000 0.264 187 P C 0.027 177.326 177.300 -0.002 0.000 1.193 187 P CA 0.401 63.498 63.100 -0.006 0.000 0.763 187 P CB 0.678 32.376 31.700 -0.003 0.000 0.810 188 T N -1.287 113.266 114.554 -0.003 0.000 2.885 188 T HA 0.295 4.197 4.350 -0.748 0.000 0.285 188 T C 1.103 175.803 174.700 -0.001 0.000 1.019 188 T CA -0.574 61.526 62.100 -0.002 0.000 1.010 188 T CB 1.163 70.032 68.868 0.001 0.000 1.022 188 T HN 0.117 nan 8.240 nan 0.000 0.466 189 T N 1.736 116.288 114.554 -0.003 0.000 2.788 189 T HA 0.081 3.983 4.350 -0.748 0.000 0.268 189 T C 0.794 175.495 174.700 0.001 0.000 1.044 189 T CA 1.023 63.121 62.100 -0.003 0.000 1.139 189 T CB -0.409 68.455 68.868 -0.006 0.000 0.867 189 T HN 0.570 nan 8.240 nan 0.000 0.454 190 I N 1.608 122.181 120.570 0.004 0.000 2.315 190 I HA 0.411 4.132 4.170 -0.748 0.000 0.291 190 I C 0.390 176.514 176.117 0.011 0.000 1.006 190 I CA -1.040 60.266 61.300 0.010 0.000 1.265 190 I CB 1.184 39.194 38.000 0.016 0.000 1.387 190 I HN 0.076 nan 8.210 nan 0.000 0.475 191 A N 5.345 128.171 122.820 0.010 0.000 2.445 191 A HA 0.105 3.977 4.320 -0.748 0.000 0.242 191 A C 1.202 178.794 177.584 0.013 0.000 1.075 191 A CA -0.189 51.853 52.037 0.009 0.000 0.777 191 A CB 0.777 19.780 19.000 0.006 0.000 1.013 191 A HN 0.705 nan 8.150 nan 0.000 0.493 192 V N 1.732 121.653 119.914 0.012 0.000 2.688 192 V HA -0.269 3.403 4.120 -0.748 0.000 0.256 192 V C 2.171 178.274 176.094 0.014 0.000 1.084 192 V CA 2.816 65.125 62.300 0.015 0.000 1.103 192 V CB -0.792 31.037 31.823 0.010 0.000 0.688 192 V HN 1.007 nan 8.190 nan 0.000 0.480 193 Q N -0.484 119.322 119.800 0.010 0.000 2.224 193 Q HA -0.128 3.764 4.340 -0.748 0.000 0.203 193 Q C 2.216 178.223 176.000 0.012 0.000 0.970 193 Q CA 1.650 57.459 55.803 0.010 0.000 0.865 193 Q CB -0.131 28.611 28.738 0.007 0.000 0.922 193 Q HN 0.622 nan 8.270 nan 0.000 0.445 194 E N 0.161 120.370 120.200 0.015 0.000 2.028 194 E HA 0.000 3.901 4.350 -0.748 0.000 0.190 194 E C 0.688 177.302 176.600 0.023 0.000 0.984 194 E CA 1.273 57.684 56.400 0.018 0.000 0.800 194 E CB 0.152 29.863 29.700 0.019 0.000 0.758 194 E HN 0.339 nan 8.360 nan 0.000 0.448 195 S N -0.189 115.529 115.700 0.029 0.000 2.663 195 S HA 0.389 4.411 4.470 -0.748 0.000 0.264 195 S C -1.145 173.487 174.600 0.053 0.000 1.112 195 S CA -1.048 57.175 58.200 0.039 0.000 0.823 195 S CB 1.398 64.626 63.200 0.047 0.000 1.111 195 S HN 0.252 nan 8.310 nan 0.000 0.476 196 N N -0.406 118.336 118.700 0.070 0.000 2.610 196 N HA 0.320 4.611 4.740 -0.748 0.000 0.264 196 N C -2.063 173.544 175.510 0.161 0.000 1.348 196 N CA -0.568 52.544 53.050 0.102 0.000 0.819 196 N CB 1.091 39.624 38.487 0.077 0.000 1.521 196 N HN 0.667 nan 8.380 nan 0.000 0.497 197 Y N 1.641 121.967 120.300 0.044 0.000 2.436 197 Y HA 0.332 4.437 4.550 -0.741 0.000 0.336 197 Y C -1.429 174.503 175.900 0.052 0.000 1.049 197 Y CA -1.461 56.675 58.100 0.060 0.000 1.294 197 Y CB 0.881 39.398 38.460 0.095 0.000 1.179 197 Y HN 0.490 nan 8.280 nan 0.000 0.520 198 P HA -0.057 nan 4.420 nan 0.000 0.229 198 P C -0.414 176.711 177.300 -0.291 0.000 1.160 198 P CA 0.520 63.492 63.100 -0.214 0.000 0.777 198 P CB 0.294 31.872 31.700 -0.203 0.000 0.814 199 L N 0.750 121.650 121.223 -0.539 0.000 2.331 199 L HA 0.264 4.155 4.340 -0.748 0.000 0.278 199 L C 0.198 176.896 176.870 -0.286 0.000 1.106 199 L CA -0.036 54.503 54.840 -0.501 0.000 0.824 199 L CB 0.060 41.697 42.059 -0.703 0.000 1.142 199 L HN -0.231 nan 8.230 nan 0.000 0.443 200 K N 4.726 124.912 120.400 -0.357 0.000 2.203 200 K HA 0.526 4.398 4.320 -0.748 0.000 0.251 200 K C -1.168 175.214 176.600 -0.365 0.000 0.944 200 K CA -0.349 55.847 56.287 -0.152 0.000 0.829 200 K CB 1.754 34.218 32.500 -0.061 0.000 1.125 200 K HN 0.304 nan 8.250 nan 0.000 0.430 201 F N 0.071 120.057 119.950 0.060 0.000 2.579 201 F HA 0.297 4.377 4.527 -0.744 0.000 0.324 201 F C 0.969 176.804 175.800 0.058 0.000 1.058 201 F CA -1.007 57.031 58.000 0.063 0.000 0.944 201 F CB 1.070 40.122 39.000 0.087 0.000 1.245 201 F HN 0.382 nan 8.300 nan 0.000 0.477 202 N N 1.844 120.684 118.700 0.233 0.000 2.497 202 N HA 0.043 4.335 4.740 -0.748 0.000 0.268 202 N C -0.528 175.081 175.510 0.164 0.000 1.171 202 N CA 0.103 53.243 53.050 0.150 0.000 0.948 202 N CB 0.848 39.398 38.487 0.105 0.000 1.069 202 N HN 0.858 nan 8.380 nan 0.000 0.460 203 Q N 1.946 121.827 119.800 0.135 0.000 2.158 203 Q HA 0.230 4.121 4.340 -0.748 0.000 0.306 203 Q C -0.627 175.442 176.000 0.116 0.000 0.878 203 Q CA -0.425 55.465 55.803 0.145 0.000 1.136 203 Q CB 0.576 29.411 28.738 0.162 0.000 1.253 203 Q HN 0.464 nan 8.270 nan 0.000 0.441 204 Q N 0.790 120.637 119.800 0.078 0.000 2.127 204 Q HA 0.100 3.991 4.340 -0.748 0.000 0.222 204 Q C -0.337 175.668 176.000 0.008 0.000 0.794 204 Q CA -0.185 55.645 55.803 0.045 0.000 1.010 204 Q CB 0.583 29.345 28.738 0.039 0.000 1.170 204 Q HN 0.557 nan 8.270 nan 0.000 0.479 205 N N 0.718 119.422 118.700 0.007 0.000 2.725 205 N HA -0.176 4.115 4.740 -0.748 0.000 0.251 205 N C -0.186 175.317 175.510 -0.011 0.000 1.031 205 N CA 0.839 53.875 53.050 -0.024 0.000 0.720 205 N CB -1.237 37.194 38.487 -0.092 0.000 0.930 205 N HN 0.029 nan 8.380 nan 0.000 0.543 206 S N -0.389 115.318 115.700 0.011 0.000 2.500 206 S HA -0.179 3.843 4.470 -0.748 0.000 0.239 206 S C 1.720 176.324 174.600 0.005 0.000 0.989 206 S CA 0.979 59.184 58.200 0.010 0.000 0.951 206 S CB -0.121 63.090 63.200 0.019 0.000 0.759 206 S HN 0.739 nan 8.310 nan 0.000 0.523 207 Q N 1.658 121.461 119.800 0.005 0.000 2.439 207 Q HA -0.080 3.811 4.340 -0.748 0.000 0.211 207 Q C 0.929 176.925 176.000 -0.006 0.000 0.978 207 Q CA 0.996 56.800 55.803 0.002 0.000 0.897 207 Q CB -1.029 27.711 28.738 0.004 0.000 0.956 207 Q HN 0.617 nan 8.270 nan 0.000 0.483 208 T N 0.000 114.547 114.554 -0.012 0.000 3.816 208 T HA 0.000 3.901 4.350 -0.748 0.000 0.228 208 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 208 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658