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 1q23_1_H DATA FIRST_RESID 4 DATA SEQUENCE KITGYTTVDI SQWHRKEHFE AFQSVAQCTY NQTVQLDITA FLKTVKKNKH DATA SEQUENCE KFYPAFIHIL ARLMNAHPEF RMAMKDGELV IWDSVHPCYT VFHEQTETFS DATA SEQUENCE SLWSEYHDDF RQFLHIYSQD VACYGENLAY FPKGFIENMF FVSANPWVSF DATA SEQUENCE TSFDLNVANM DNFFAPVFTM GKYYTQGDKV LMPLAIQVHH AVCDGFHVGR DATA SEQUENCE MLNELQQYCD EWQGGA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.545 176.600 -0.091 0.000 0.988 4 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 4 K CB 0.000 32.521 32.500 0.035 0.000 1.064 5 I N 0.356 120.913 120.570 -0.021 0.000 2.662 5 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 5 I C 0.699 176.829 176.117 0.022 0.000 1.046 5 I CA -0.370 60.917 61.300 -0.021 0.000 1.361 5 I CB 1.271 39.275 38.000 0.005 0.000 1.429 5 I HN 0.481 nan 8.210 nan 0.000 0.558 6 T N 3.339 117.920 114.554 0.045 0.000 2.930 6 T HA 0.544 4.893 4.350 -0.000 0.000 0.313 6 T C -0.011 174.840 174.700 0.250 0.000 1.019 6 T CA -0.595 61.566 62.100 0.101 0.000 1.004 6 T CB 0.335 69.171 68.868 -0.054 0.000 0.987 6 T HN 0.922 nan 8.240 nan 0.000 0.456 7 G N 3.414 112.332 108.800 0.196 0.000 2.569 7 G HA2 0.551 4.511 3.960 -0.000 0.000 0.249 7 G HA3 0.551 4.511 3.960 -0.000 0.000 0.249 7 G C -0.981 174.086 174.900 0.279 0.000 1.216 7 G CA -0.375 44.805 45.100 0.133 0.000 0.845 7 G HN 1.023 nan 8.290 nan 0.000 0.568 8 Y N -1.733 118.637 120.300 0.117 0.000 2.689 8 Y HA 0.759 5.309 4.550 -0.000 0.000 0.333 8 Y C -0.240 175.630 175.900 -0.050 0.000 1.208 8 Y CA -1.014 57.106 58.100 0.033 0.000 1.055 8 Y CB 0.883 39.315 38.460 -0.046 0.000 1.304 8 Y HN 0.851 nan 8.280 nan 0.000 0.455 9 T N -1.758 112.836 114.554 0.066 0.000 2.865 9 T HA 0.699 5.049 4.350 -0.000 0.000 0.294 9 T C -0.938 173.773 174.700 0.019 0.000 1.119 9 T CA -0.973 61.113 62.100 -0.024 0.000 1.007 9 T CB 1.593 70.406 68.868 -0.092 0.000 1.225 9 T HN 0.744 nan 8.240 nan 0.000 0.515 10 T N 1.387 115.917 114.554 -0.040 0.000 2.829 10 T HA 0.553 4.902 4.350 -0.000 0.000 0.282 10 T C 0.055 174.628 174.700 -0.211 0.000 0.990 10 T CA -0.529 61.509 62.100 -0.104 0.000 1.028 10 T CB 1.202 70.037 68.868 -0.055 0.000 0.951 10 T HN 0.585 nan 8.240 nan 0.000 0.460 11 V N 3.193 122.912 119.914 -0.324 0.000 2.583 11 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 11 V C 0.574 176.446 176.094 -0.370 0.000 1.051 11 V CA -0.462 61.545 62.300 -0.488 0.000 1.010 11 V CB 1.190 32.516 31.823 -0.829 0.000 0.988 11 V HN 0.826 nan 8.190 nan 0.000 0.478 12 D N 4.756 124.962 120.400 -0.323 0.000 2.494 12 D HA 0.154 4.794 4.640 -0.000 0.000 0.217 12 D C 1.114 177.334 176.300 -0.134 0.000 1.153 12 D CA -0.326 53.564 54.000 -0.183 0.000 0.954 12 D CB 0.441 41.159 40.800 -0.137 0.000 1.034 12 D HN 0.295 nan 8.370 nan 0.000 0.518 13 I N 2.011 122.518 120.570 -0.105 0.000 2.163 13 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 13 I C 2.325 178.498 176.117 0.093 0.000 1.085 13 I CA 1.115 62.427 61.300 0.019 0.000 1.347 13 I CB -1.414 36.600 38.000 0.024 0.000 1.044 13 I HN 0.399 nan 8.210 nan 0.000 0.408 14 S N 0.383 116.105 115.700 0.037 0.000 2.442 14 S HA -0.162 4.308 4.470 -0.000 0.000 0.236 14 S C 1.596 176.215 174.600 0.031 0.000 1.007 14 S CA 0.778 59.002 58.200 0.040 0.000 0.965 14 S CB -0.267 62.944 63.200 0.018 0.000 0.773 14 S HN 0.460 nan 8.310 nan 0.000 0.504 15 Q N -0.667 119.139 119.800 0.011 0.000 2.319 15 Q HA 0.244 4.584 4.340 -0.000 0.000 0.202 15 Q C -0.556 175.427 176.000 -0.028 0.000 0.896 15 Q CA -0.104 55.683 55.803 -0.027 0.000 0.942 15 Q CB -0.065 28.639 28.738 -0.057 0.000 1.083 15 Q HN 0.711 nan 8.270 nan 0.000 0.510 16 W N 1.632 122.833 121.300 -0.166 0.000 2.316 16 W HA 0.155 4.815 4.660 -0.001 0.000 0.311 16 W C 0.761 177.201 176.519 -0.131 0.000 1.217 16 W CA -0.749 56.490 57.345 -0.176 0.000 1.199 16 W CB 0.547 29.935 29.460 -0.119 0.000 1.202 16 W HN 0.163 nan 8.180 nan 0.000 0.528 17 H N 4.313 123.426 119.070 0.072 0.000 2.559 17 H HA 0.072 4.628 4.556 -0.000 0.000 0.273 17 H C 1.133 176.301 175.328 -0.266 0.000 1.000 17 H CA 0.932 56.937 56.048 -0.071 0.000 1.195 17 H CB 0.261 29.991 29.762 -0.054 0.000 1.368 17 H HN 0.331 nan 8.280 nan 0.000 0.592 18 R N 1.169 121.270 120.500 -0.665 0.000 2.426 18 R HA 0.041 4.380 4.340 -0.000 0.000 0.263 18 R C 1.912 177.909 176.300 -0.506 0.000 0.961 18 R CA -0.083 55.522 56.100 -0.824 0.000 1.086 18 R CB 0.334 29.748 30.300 -1.477 0.000 1.186 18 R HN 0.287 nan 8.270 nan 0.000 0.537 19 K N 1.675 121.979 120.400 -0.161 0.000 2.103 19 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 19 K C 1.503 178.153 176.600 0.084 0.000 1.048 19 K CA 1.675 58.005 56.287 0.071 0.000 0.930 19 K CB 0.137 32.721 32.500 0.140 0.000 0.716 19 K HN 0.122 nan 8.250 nan 0.000 0.444 20 E N -0.621 119.592 120.200 0.022 0.000 2.112 20 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 20 E C 1.773 178.230 176.600 -0.239 0.000 0.979 20 E CA 1.100 57.423 56.400 -0.127 0.000 0.814 20 E CB 0.069 29.613 29.700 -0.260 0.000 0.762 20 E HN 0.527 nan 8.360 nan 0.000 0.460 21 H N -0.817 118.108 119.070 -0.242 0.000 2.357 21 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 21 H C 1.646 176.837 175.328 -0.228 0.000 1.082 21 H CA 1.490 57.306 56.048 -0.387 0.000 1.342 21 H CB -0.469 29.184 29.762 -0.180 0.000 1.389 21 H HN 0.181 nan 8.280 nan 0.000 0.511 22 F N 1.974 121.907 119.950 -0.028 0.000 2.126 22 F HA -0.267 4.259 4.527 -0.000 0.000 0.299 22 F C 2.511 178.360 175.800 0.081 0.000 1.096 22 F CA 1.889 59.935 58.000 0.077 0.000 1.255 22 F CB -0.009 39.060 39.000 0.116 0.000 0.997 22 F HN 0.339 nan 8.300 nan 0.000 0.479 23 E N 0.540 120.757 120.200 0.029 0.000 2.072 23 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 23 E C 2.164 178.667 176.600 -0.161 0.000 0.985 23 E CA 1.145 57.510 56.400 -0.059 0.000 0.801 23 E CB -0.631 29.089 29.700 0.034 0.000 0.750 23 E HN 0.361 nan 8.360 nan 0.000 0.452 24 A N 0.721 123.390 122.820 -0.251 0.000 1.902 24 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 24 A C 1.950 179.401 177.584 -0.222 0.000 1.181 24 A CA 1.226 53.073 52.037 -0.317 0.000 0.623 24 A CB -0.966 17.703 19.000 -0.552 0.000 0.818 24 A HN 0.439 nan 8.150 nan 0.000 0.443 25 F N -0.627 119.259 119.950 -0.106 0.000 2.748 25 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 25 F C 2.283 178.076 175.800 -0.013 0.000 1.154 25 F CA 0.222 58.196 58.000 -0.043 0.000 1.446 25 F CB 0.280 39.284 39.000 0.006 0.000 1.112 25 F HN 0.219 nan 8.300 nan 0.000 0.584 26 Q N -0.204 119.578 119.800 -0.029 0.000 2.360 26 Q HA 0.043 4.383 4.340 -0.000 0.000 0.202 26 Q C 1.263 177.277 176.000 0.023 0.000 0.915 26 Q CA 0.703 56.476 55.803 -0.049 0.000 0.943 26 Q CB 0.504 29.046 28.738 -0.326 0.000 1.064 26 Q HN 0.491 nan 8.270 nan 0.000 0.511 27 S N -1.390 114.322 115.700 0.019 0.000 3.962 27 S HA 0.017 4.487 4.470 -0.000 0.000 0.175 27 S C 1.529 176.144 174.600 0.024 0.000 1.091 27 S CA 0.343 58.553 58.200 0.017 0.000 1.174 27 S CB -0.740 62.453 63.200 -0.011 0.000 1.845 27 S HN -0.003 nan 8.310 nan 0.000 0.835 28 V N 0.571 120.481 119.914 -0.007 0.000 2.515 28 V HA 0.403 4.522 4.120 -0.000 0.000 0.250 28 V C 1.894 177.997 176.094 0.015 0.000 1.058 28 V CA 1.574 63.872 62.300 -0.005 0.000 1.064 28 V CB -1.311 30.493 31.823 -0.031 0.000 0.675 28 V HN 0.892 nan 8.190 nan 0.000 0.461 29 A N -0.410 122.423 122.820 0.023 0.000 2.545 29 A HA 0.320 4.639 4.320 -0.000 0.000 0.277 29 A C 1.029 178.766 177.584 0.254 0.000 1.301 29 A CA -0.163 51.932 52.037 0.097 0.000 0.935 29 A CB -0.462 18.538 19.000 0.001 0.000 1.093 29 A HN 0.665 nan 8.150 nan 0.000 0.519 30 Q N 0.894 120.808 119.800 0.191 0.000 2.262 30 Q HA 0.245 4.585 4.340 -0.000 0.000 0.298 30 Q C -0.269 175.796 176.000 0.109 0.000 1.083 30 Q CA 0.677 56.600 55.803 0.200 0.000 0.962 30 Q CB -0.020 28.817 28.738 0.164 0.000 1.104 30 Q HN 0.773 nan 8.270 nan 0.000 0.376 31 C N 0.675 119.983 119.300 0.012 0.000 3.311 31 C HA 0.770 5.230 4.460 -0.000 0.000 0.325 31 C C -0.388 174.495 174.990 -0.180 0.000 1.352 31 C CA -0.986 58.008 59.018 -0.041 0.000 1.308 31 C CB 1.598 29.381 27.740 0.072 0.000 1.619 31 C HN 0.751 nan 8.230 nan 0.000 0.469 32 T N 0.776 115.284 114.554 -0.078 0.000 2.932 32 T HA 0.869 5.219 4.350 -0.000 0.000 0.289 32 T C -1.397 173.354 174.700 0.085 0.000 1.039 32 T CA -0.210 61.845 62.100 -0.075 0.000 1.024 32 T CB 1.214 70.062 68.868 -0.034 0.000 1.090 32 T HN 1.087 nan 8.240 nan 0.000 0.496 33 Y N 0.064 120.315 120.300 -0.081 0.000 2.544 33 Y HA 0.737 5.287 4.550 -0.000 0.000 0.342 33 Y C -1.024 174.856 175.900 -0.034 0.000 1.062 33 Y CA -1.290 56.771 58.100 -0.064 0.000 1.023 33 Y CB 0.913 39.311 38.460 -0.103 0.000 1.308 33 Y HN 0.483 nan 8.280 nan 0.000 0.457 34 N N 1.878 120.642 118.700 0.105 0.000 2.319 34 N HA 0.551 5.290 4.740 -0.000 0.000 0.305 34 N C -1.563 174.034 175.510 0.144 0.000 1.103 34 N CA -0.974 52.118 53.050 0.071 0.000 0.815 34 N CB 2.033 40.561 38.487 0.069 0.000 1.288 34 N HN 0.637 nan 8.380 nan 0.000 0.493 35 Q N 0.343 120.226 119.800 0.137 0.000 2.359 35 Q HA 0.541 4.881 4.340 -0.000 0.000 0.274 35 Q C -1.247 174.865 176.000 0.187 0.000 1.074 35 Q CA -0.772 55.126 55.803 0.158 0.000 0.810 35 Q CB 2.571 31.403 28.738 0.156 0.000 1.342 35 Q HN 0.484 nan 8.270 nan 0.000 0.427 36 T N 0.798 115.474 114.554 0.204 0.000 2.887 36 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 36 T C -1.181 173.640 174.700 0.200 0.000 1.021 36 T CA -0.519 61.742 62.100 0.269 0.000 1.000 36 T CB 1.786 70.869 68.868 0.358 0.000 1.034 36 T HN 0.278 nan 8.240 nan 0.000 0.467 37 V N 2.061 122.091 119.914 0.195 0.000 3.049 37 V HA 0.414 4.533 4.120 -0.000 0.000 0.309 37 V C -1.392 174.766 176.094 0.106 0.000 1.148 37 V CA -0.896 61.487 62.300 0.137 0.000 0.990 37 V CB 2.518 34.416 31.823 0.126 0.000 1.039 37 V HN 0.737 nan 8.190 nan 0.000 0.430 38 Q N 4.237 124.087 119.800 0.084 0.000 2.441 38 Q HA 0.414 4.754 4.340 -0.000 0.000 0.234 38 Q C -0.570 175.443 176.000 0.020 0.000 1.078 38 Q CA 0.001 55.840 55.803 0.059 0.000 0.907 38 Q CB 1.265 30.065 28.738 0.104 0.000 1.269 38 Q HN 0.548 nan 8.270 nan 0.000 0.502 39 L N 1.908 123.132 121.223 0.001 0.000 2.375 39 L HA 0.255 4.594 4.340 -0.000 0.000 0.271 39 L C 0.065 176.913 176.870 -0.037 0.000 1.107 39 L CA -0.289 54.553 54.840 0.004 0.000 0.806 39 L CB 1.295 43.368 42.059 0.023 0.000 1.146 39 L HN 0.448 nan 8.230 nan 0.000 0.447 40 D N 4.398 124.787 120.400 -0.018 0.000 2.468 40 D HA 0.151 4.791 4.640 -0.000 0.000 0.218 40 D C 0.696 176.997 176.300 0.001 0.000 1.155 40 D CA -0.292 53.690 54.000 -0.030 0.000 0.924 40 D CB 0.391 41.181 40.800 -0.017 0.000 1.029 40 D HN 0.475 nan 8.370 nan 0.000 0.515 41 I N 0.452 121.010 120.570 -0.020 0.000 3.884 41 I HA 0.142 4.312 4.170 -0.000 0.000 0.330 41 I C 1.094 177.247 176.117 0.060 0.000 1.451 41 I CA -0.457 60.886 61.300 0.072 0.000 1.165 41 I CB 0.129 38.185 38.000 0.094 0.000 1.097 41 I HN -0.057 nan 8.210 nan 0.000 0.404 42 T N 1.671 116.222 114.554 -0.005 0.000 2.607 42 T HA -0.227 4.122 4.350 -0.000 0.000 0.267 42 T C 2.170 176.881 174.700 0.018 0.000 1.049 42 T CA 2.181 64.267 62.100 -0.025 0.000 1.162 42 T CB -0.275 68.575 68.868 -0.029 0.000 0.863 42 T HN 0.631 nan 8.240 nan 0.000 0.424 43 A N 0.978 123.832 122.820 0.058 0.000 1.877 43 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 43 A C 2.069 179.722 177.584 0.116 0.000 1.186 43 A CA 1.577 53.656 52.037 0.070 0.000 0.620 43 A CB -1.051 17.994 19.000 0.075 0.000 0.822 43 A HN 0.478 nan 8.150 nan 0.000 0.443 44 F N 0.264 120.255 119.950 0.068 0.000 2.095 44 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 44 F C 1.967 177.848 175.800 0.136 0.000 1.104 44 F CA 1.797 59.880 58.000 0.138 0.000 1.232 44 F CB -0.245 38.848 39.000 0.154 0.000 0.987 44 F HN 0.189 nan 8.300 nan 0.000 0.475 45 L N 0.460 121.766 121.223 0.137 0.000 1.994 45 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 45 L C 2.547 179.384 176.870 -0.056 0.000 1.071 45 L CA 1.741 56.597 54.840 0.028 0.000 0.745 45 L CB -0.588 41.435 42.059 -0.059 0.000 0.892 45 L HN 0.153 nan 8.230 nan 0.000 0.431 46 K N -0.838 119.531 120.400 -0.052 0.000 2.059 46 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 46 K C 1.857 178.391 176.600 -0.109 0.000 1.050 46 K CA 2.232 58.479 56.287 -0.067 0.000 0.927 46 K CB -0.469 32.001 32.500 -0.050 0.000 0.714 46 K HN 0.416 nan 8.250 nan 0.000 0.447 47 T N 1.135 115.607 114.554 -0.136 0.000 2.777 47 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 47 T C 2.049 176.581 174.700 -0.280 0.000 1.040 47 T CA 1.011 62.979 62.100 -0.220 0.000 1.141 47 T CB -0.165 68.569 68.868 -0.224 0.000 0.868 47 T HN -0.039 nan 8.240 nan 0.000 0.444 48 V N 1.127 120.877 119.914 -0.273 0.000 2.427 48 V HA -0.146 3.973 4.120 -0.000 0.000 0.248 48 V C 2.442 178.455 176.094 -0.136 0.000 1.051 48 V CA 1.591 63.776 62.300 -0.192 0.000 1.048 48 V CB -0.376 31.316 31.823 -0.220 0.000 0.666 48 V HN 0.441 nan 8.190 nan 0.000 0.456 49 K N -0.094 120.249 120.400 -0.094 0.000 2.001 49 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 49 K C 2.251 178.784 176.600 -0.110 0.000 1.048 49 K CA 1.627 57.875 56.287 -0.064 0.000 0.932 49 K CB -0.226 32.251 32.500 -0.039 0.000 0.715 49 K HN 0.261 nan 8.250 nan 0.000 0.437 50 K N 0.762 121.078 120.400 -0.139 0.000 2.152 50 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 50 K C 1.215 177.687 176.600 -0.213 0.000 1.048 50 K CA 1.271 57.466 56.287 -0.152 0.000 0.933 50 K CB 0.137 32.548 32.500 -0.148 0.000 0.721 50 K HN 0.125 nan 8.250 nan 0.000 0.447 51 N N 0.551 119.049 118.700 -0.337 0.000 2.236 51 N HA 0.017 4.757 4.740 -0.000 0.000 0.196 51 N C -0.887 174.326 175.510 -0.495 0.000 1.114 51 N CA 0.184 52.931 53.050 -0.507 0.000 0.859 51 N CB 0.642 38.591 38.487 -0.897 0.000 0.982 51 N HN 0.106 nan 8.380 nan 0.000 0.493 52 K N 1.156 121.394 120.400 -0.269 0.000 3.148 52 K HA -0.163 4.157 4.320 -0.000 0.000 0.267 52 K C -0.991 175.613 176.600 0.007 0.000 0.996 52 K CA 0.683 56.913 56.287 -0.095 0.000 0.737 52 K CB -1.830 30.645 32.500 -0.042 0.000 1.308 52 K HN 0.334 nan 8.250 nan 0.000 0.470 53 H N 1.429 120.559 119.070 0.100 0.000 2.473 53 H HA 0.250 4.806 4.556 -0.000 0.000 0.327 53 H C 0.497 175.936 175.328 0.185 0.000 1.105 53 H CA -0.715 55.450 56.048 0.195 0.000 1.280 53 H CB 0.977 30.860 29.762 0.201 0.000 1.450 53 H HN 0.081 nan 8.280 nan 0.000 0.492 54 K N 2.422 123.029 120.400 0.345 0.000 2.436 54 K HA -0.053 4.267 4.320 -0.000 0.000 0.275 54 K C 0.913 177.714 176.600 0.334 0.000 0.999 54 K CA -0.102 56.370 56.287 0.308 0.000 0.980 54 K CB 0.844 33.518 32.500 0.290 0.000 0.919 54 K HN 0.421 nan 8.250 nan 0.000 0.484 55 F N 2.245 122.335 119.950 0.232 0.000 2.095 55 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 55 F C 2.088 178.106 175.800 0.363 0.000 1.104 55 F CA 1.627 59.794 58.000 0.278 0.000 1.232 55 F CB -0.171 38.991 39.000 0.270 0.000 0.987 55 F HN 0.632 nan 8.300 nan 0.000 0.475 56 Y N 1.846 122.315 120.300 0.281 0.000 2.109 56 Y HA -0.041 4.509 4.550 -0.000 0.000 0.285 56 Y C -0.669 175.220 175.900 -0.018 0.000 1.131 56 Y CA 1.070 59.279 58.100 0.181 0.000 1.121 56 Y CB -2.115 36.465 38.460 0.201 0.000 0.987 56 Y HN 0.024 nan 8.280 nan 0.000 0.495 57 P HA -0.127 nan 4.420 nan 0.000 0.217 57 P C 1.423 178.738 177.300 0.024 0.000 1.150 57 P CA 2.347 65.169 63.100 -0.464 0.000 0.832 57 P CB -0.339 30.820 31.700 -0.902 0.000 0.787 58 A N -0.603 122.231 122.820 0.023 0.000 1.883 58 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 58 A C 2.173 179.619 177.584 -0.230 0.000 1.186 58 A CA 1.594 53.430 52.037 -0.335 0.000 0.624 58 A CB -1.851 16.996 19.000 -0.255 0.000 0.822 58 A HN 0.144 nan 8.150 nan 0.000 0.444 59 F N -0.021 119.758 119.950 -0.286 0.000 2.206 59 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 59 F C 1.972 177.544 175.800 -0.381 0.000 1.090 59 F CA 1.184 58.926 58.000 -0.431 0.000 1.323 59 F CB -0.140 38.553 39.000 -0.511 0.000 1.028 59 F HN 0.150 nan 8.300 nan 0.000 0.492 60 I N -0.564 119.858 120.570 -0.246 0.000 2.208 60 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 60 I C 2.651 178.535 176.117 -0.388 0.000 1.097 60 I CA 1.574 62.704 61.300 -0.283 0.000 1.363 60 I CB -0.656 37.159 38.000 -0.308 0.000 1.051 60 I HN 0.249 nan 8.210 nan 0.000 0.413 61 H N 0.865 119.640 119.070 -0.492 0.000 2.321 61 H HA -0.197 4.358 4.556 -0.000 0.000 0.300 61 H C 2.303 177.262 175.328 -0.614 0.000 1.087 61 H CA 1.979 57.673 56.048 -0.590 0.000 1.319 61 H CB -0.067 29.476 29.762 -0.365 0.000 1.379 61 H HN 0.316 nan 8.280 nan 0.000 0.501 62 I N 0.569 120.728 120.570 -0.684 0.000 2.361 62 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 62 I C 2.404 177.974 176.117 -0.910 0.000 1.133 62 I CA 0.717 61.500 61.300 -0.862 0.000 1.413 62 I CB -0.090 37.342 38.000 -0.947 0.000 1.073 62 I HN 0.202 nan 8.210 nan 0.000 0.424 63 L N -0.110 120.544 121.223 -0.947 0.000 2.044 63 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 63 L C 2.739 179.137 176.870 -0.787 0.000 1.075 63 L CA 1.244 55.528 54.840 -0.925 0.000 0.747 63 L CB -0.886 40.610 42.059 -0.938 0.000 0.903 63 L HN 0.256 nan 8.230 nan 0.000 0.435 64 A N 0.005 122.489 122.820 -0.559 0.000 1.908 64 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 64 A C 2.426 179.434 177.584 -0.961 0.000 1.181 64 A CA 1.801 53.471 52.037 -0.611 0.000 0.627 64 A CB -0.662 18.149 19.000 -0.314 0.000 0.818 64 A HN 0.337 nan 8.150 nan 0.000 0.445 65 R N -0.516 119.458 120.500 -0.876 0.000 2.127 65 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 65 R C 1.863 177.796 176.300 -0.611 0.000 1.134 65 R CA 1.556 57.235 56.100 -0.702 0.000 0.975 65 R CB -0.316 29.565 30.300 -0.699 0.000 0.865 65 R HN 0.570 nan 8.270 nan 0.000 0.447 66 L N -0.268 120.574 121.223 -0.635 0.000 2.162 66 L HA -0.108 4.231 4.340 -0.000 0.000 0.205 66 L C 2.334 178.942 176.870 -0.437 0.000 1.086 66 L CA 0.417 54.980 54.840 -0.463 0.000 0.778 66 L CB -0.228 41.558 42.059 -0.455 0.000 0.928 66 L HN 0.184 nan 8.230 nan 0.000 0.446 67 M N -0.457 118.722 119.600 -0.702 0.000 2.202 67 M HA -0.195 4.284 4.480 -0.000 0.000 0.262 67 M C 1.464 177.569 176.300 -0.324 0.000 1.063 67 M CA 1.419 56.347 55.300 -0.620 0.000 1.097 67 M CB -1.234 30.713 32.600 -1.088 0.000 1.382 67 M HN 0.237 nan 8.290 nan 0.000 0.413 68 N N -0.315 118.089 118.700 -0.493 0.000 2.314 68 N HA 0.216 4.956 4.740 -0.000 0.000 0.200 68 N C 0.896 176.251 175.510 -0.259 0.000 1.135 68 N CA 0.436 53.250 53.050 -0.393 0.000 0.835 68 N CB 0.517 38.617 38.487 -0.646 0.000 0.989 68 N HN 0.297 nan 8.380 nan 0.000 0.478 69 A N -0.398 122.268 122.820 -0.257 0.000 2.259 69 A HA 0.148 4.468 4.320 -0.000 0.000 0.213 69 A C 0.087 177.320 177.584 -0.586 0.000 1.209 69 A CA 0.266 52.083 52.037 -0.367 0.000 0.910 69 A CB 0.387 19.138 19.000 -0.415 0.000 0.946 69 A HN 0.160 nan 8.150 nan 0.000 0.497 70 H N -0.710 118.397 119.070 0.060 0.000 2.759 70 H HA 0.250 4.806 4.556 -0.000 0.000 0.354 70 H C -2.263 173.036 175.328 -0.050 0.000 1.074 70 H CA -1.469 54.601 56.048 0.036 0.000 1.226 70 H CB 2.051 31.866 29.762 0.088 0.000 1.648 70 H HN 0.022 nan 8.280 nan 0.000 0.529 71 P HA -0.144 nan 4.420 nan 0.000 0.223 71 P C 1.127 178.319 177.300 -0.180 0.000 1.151 71 P CA 0.983 64.029 63.100 -0.090 0.000 0.787 71 P CB 0.431 32.067 31.700 -0.107 0.000 0.788 72 E N 0.171 120.177 120.200 -0.322 0.000 2.333 72 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 72 E C 1.094 177.379 176.600 -0.525 0.000 1.007 72 E CA 0.887 56.985 56.400 -0.503 0.000 0.845 72 E CB -1.116 28.139 29.700 -0.740 0.000 0.766 72 E HN 0.347 nan 8.360 nan 0.000 0.507 73 F N 0.631 120.529 119.950 -0.088 0.000 2.693 73 F HA 0.310 4.836 4.527 -0.000 0.000 0.303 73 F C 1.613 177.383 175.800 -0.051 0.000 1.097 73 F CA -0.225 57.716 58.000 -0.098 0.000 1.330 73 F CB 0.462 39.369 39.000 -0.154 0.000 1.067 73 F HN -0.167 nan 8.300 nan 0.000 0.565 74 R N -0.035 120.508 120.500 0.072 0.000 2.629 74 R HA 0.299 4.639 4.340 -0.000 0.000 0.408 74 R C -0.109 176.206 176.300 0.025 0.000 1.057 74 R CA -0.138 56.053 56.100 0.151 0.000 1.119 74 R CB 0.375 30.744 30.300 0.114 0.000 1.403 74 R HN 0.250 nan 8.270 nan 0.000 0.576 75 M N 0.924 120.506 119.600 -0.030 0.000 2.241 75 M HA 0.444 4.924 4.480 -0.000 0.000 0.335 75 M C 0.168 176.527 176.300 0.098 0.000 1.122 75 M CA 0.148 55.386 55.300 -0.104 0.000 1.164 75 M CB 1.266 33.753 32.600 -0.189 0.000 1.459 75 M HN 0.095 nan 8.290 nan 0.000 0.461 76 A N 2.302 125.125 122.820 0.007 0.000 2.608 76 A HA 0.741 5.061 4.320 -0.000 0.000 0.292 76 A C -1.697 175.908 177.584 0.035 0.000 1.066 76 A CA -0.829 51.263 52.037 0.092 0.000 0.676 76 A CB 1.497 20.449 19.000 -0.080 0.000 1.277 76 A HN 0.765 nan 8.150 nan 0.000 0.413 77 M N 1.563 121.173 119.600 0.017 0.000 2.157 77 M HA 0.480 4.960 4.480 -0.000 0.000 0.354 77 M C -0.264 175.991 176.300 -0.075 0.000 1.170 77 M CA 0.342 55.639 55.300 -0.004 0.000 1.060 77 M CB 0.648 33.262 32.600 0.023 0.000 1.615 77 M HN 0.558 nan 8.290 nan 0.000 0.460 78 K N 3.772 124.091 120.400 -0.135 0.000 2.613 78 K HA 0.240 4.560 4.320 -0.000 0.000 0.248 78 K C -1.161 175.363 176.600 -0.128 0.000 0.959 78 K CA -0.347 55.841 56.287 -0.165 0.000 0.855 78 K CB 0.861 33.130 32.500 -0.385 0.000 1.143 78 K HN 0.731 nan 8.250 nan 0.000 0.437 79 D N 3.690 124.054 120.400 -0.060 0.000 2.697 79 D HA -0.190 4.449 4.640 -0.000 0.000 0.235 79 D C 0.679 176.965 176.300 -0.024 0.000 1.167 79 D CA 1.866 55.846 54.000 -0.033 0.000 0.656 79 D CB -1.170 39.609 40.800 -0.036 0.000 1.025 79 D HN 1.121 nan 8.370 nan 0.000 0.419 80 G N -0.251 108.543 108.800 -0.010 0.000 2.168 80 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.263 80 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.263 80 G C 0.062 174.972 174.900 0.016 0.000 0.977 80 G CA 0.827 45.935 45.100 0.015 0.000 0.659 80 G HN 0.543 nan 8.290 nan 0.000 0.533 81 E N -0.939 119.246 120.200 -0.025 0.000 2.238 81 E HA 0.607 4.957 4.350 -0.000 0.000 0.267 81 E C -0.509 176.044 176.600 -0.078 0.000 0.887 81 E CA -1.155 55.217 56.400 -0.048 0.000 0.769 81 E CB 2.198 31.849 29.700 -0.083 0.000 1.187 81 E HN 0.145 nan 8.360 nan 0.000 0.416 82 L N 3.079 124.245 121.223 -0.095 0.000 2.319 82 L HA 0.318 4.657 4.340 -0.000 0.000 0.280 82 L C -1.052 175.656 176.870 -0.270 0.000 1.099 82 L CA 0.061 54.804 54.840 -0.162 0.000 0.828 82 L CB 0.844 42.702 42.059 -0.335 0.000 1.150 82 L HN 0.335 nan 8.230 nan 0.000 0.442 83 V N 5.706 125.433 119.914 -0.312 0.000 3.141 83 V HA 0.535 4.655 4.120 -0.000 0.000 0.312 83 V C -0.621 175.215 176.094 -0.431 0.000 1.157 83 V CA -0.696 61.387 62.300 -0.363 0.000 1.041 83 V CB 2.508 34.026 31.823 -0.508 0.000 1.071 83 V HN 0.614 nan 8.190 nan 0.000 0.441 84 I N 1.140 121.500 120.570 -0.351 0.000 2.465 84 I HA 0.371 4.540 4.170 -0.000 0.000 0.291 84 I C -0.830 175.153 176.117 -0.223 0.000 1.014 84 I CA -0.054 61.054 61.300 -0.320 0.000 1.093 84 I CB 1.677 39.549 38.000 -0.214 0.000 1.267 84 I HN 0.576 nan 8.210 nan 0.000 0.431 85 W N 5.209 126.526 121.300 0.030 0.000 2.181 85 W HA 0.086 4.746 4.660 -0.001 0.000 0.335 85 W C 1.171 177.697 176.519 0.011 0.000 1.310 85 W CA -0.510 56.864 57.345 0.049 0.000 1.226 85 W CB 0.318 29.787 29.460 0.015 0.000 1.155 85 W HN 0.526 nan 8.180 nan 0.000 0.565 86 D N 0.986 121.550 120.400 0.273 0.000 2.123 86 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 86 D C 0.306 176.661 176.300 0.092 0.000 0.992 86 D CA 1.324 55.402 54.000 0.130 0.000 0.833 86 D CB 0.028 40.895 40.800 0.112 0.000 0.954 86 D HN 0.081 nan 8.370 nan 0.000 0.455 87 S N -0.843 114.915 115.700 0.096 0.000 2.542 87 S HA 0.565 5.035 4.470 -0.000 0.000 0.293 87 S C -0.356 174.148 174.600 -0.161 0.000 1.089 87 S CA -0.980 57.177 58.200 -0.072 0.000 0.961 87 S CB 2.803 65.923 63.200 -0.133 0.000 1.062 87 S HN 0.043 nan 8.310 nan 0.000 0.483 88 V N 0.261 120.009 119.914 -0.275 0.000 2.881 88 V HA 0.710 4.830 4.120 -0.000 0.000 0.316 88 V C -0.965 174.880 176.094 -0.415 0.000 1.070 88 V CA -0.633 61.505 62.300 -0.269 0.000 0.976 88 V CB 1.551 33.382 31.823 0.012 0.000 1.038 88 V HN 0.912 nan 8.190 nan 0.000 0.446 89 H N 2.059 121.171 119.070 0.071 0.000 2.637 89 H HA 0.554 5.110 4.556 -0.000 0.000 0.363 89 H C -2.774 172.551 175.328 -0.004 0.000 1.131 89 H CA -1.825 54.313 56.048 0.150 0.000 1.183 89 H CB 2.592 32.444 29.762 0.149 0.000 1.637 89 H HN 0.544 nan 8.280 nan 0.000 0.531 90 P HA 0.034 nan 4.420 nan 0.000 0.276 90 P C -0.223 177.041 177.300 -0.060 0.000 1.230 90 P CA -0.184 62.644 63.100 -0.453 0.000 0.776 90 P CB 0.796 32.456 31.700 -0.065 0.000 0.888 91 C N 6.758 125.884 119.300 -0.290 0.000 2.293 91 C HA 0.636 5.096 4.460 -0.000 0.000 0.323 91 C C -0.565 174.451 174.990 0.043 0.000 1.240 91 C CA -0.507 58.465 59.018 -0.078 0.000 1.497 91 C CB -1.735 25.959 27.740 -0.077 0.000 2.171 91 C HN 0.597 nan 8.230 nan 0.000 0.465 92 Y N 2.867 123.279 120.300 0.185 0.000 2.549 92 Y HA 0.783 5.333 4.550 -0.000 0.000 0.339 92 Y C 0.348 176.447 175.900 0.332 0.000 1.053 92 Y CA -1.031 57.210 58.100 0.236 0.000 1.105 92 Y CB 0.238 38.770 38.460 0.120 0.000 1.258 92 Y HN 0.589 nan 8.280 nan 0.000 0.478 93 T N 0.096 114.996 114.554 0.577 0.000 2.909 93 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 93 T C -0.389 174.636 174.700 0.542 0.000 1.005 93 T CA -0.477 61.905 62.100 0.470 0.000 1.084 93 T CB 1.221 70.271 68.868 0.304 0.000 0.975 93 T HN 1.320 nan 8.240 nan 0.000 0.509 94 V N 2.196 122.340 119.914 0.384 0.000 2.656 94 V HA 0.780 4.900 4.120 -0.000 0.000 0.307 94 V C -1.184 174.975 176.094 0.108 0.000 1.051 94 V CA -1.355 61.102 62.300 0.262 0.000 0.893 94 V CB 1.373 33.324 31.823 0.212 0.000 0.999 94 V HN 0.900 nan 8.190 nan 0.000 0.426 95 F N 6.106 126.033 119.950 -0.037 0.000 2.404 95 F HA 0.650 5.176 4.527 -0.001 0.000 0.339 95 F C 0.201 175.931 175.800 -0.116 0.000 1.105 95 F CA -0.334 57.668 58.000 0.002 0.000 1.087 95 F CB 1.072 40.166 39.000 0.157 0.000 1.143 95 F HN 0.681 nan 8.300 nan 0.000 0.491 96 H N 5.630 124.385 119.070 -0.526 0.000 2.556 96 H HA 0.140 4.696 4.556 -0.000 0.000 0.310 96 H C 0.621 175.514 175.328 -0.724 0.000 1.057 96 H CA -0.157 55.636 56.048 -0.425 0.000 1.264 96 H CB 1.441 31.072 29.762 -0.218 0.000 1.404 96 H HN 0.823 nan 8.280 nan 0.000 0.462 97 E N 1.852 121.887 120.200 -0.274 0.000 2.106 97 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 97 E C 1.366 177.934 176.600 -0.053 0.000 0.984 97 E CA 0.902 57.233 56.400 -0.115 0.000 0.806 97 E CB 0.431 30.172 29.700 0.068 0.000 0.750 97 E HN 0.387 nan 8.360 nan 0.000 0.458 98 Q N -0.767 119.010 119.800 -0.040 0.000 2.424 98 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 98 Q C 1.279 177.263 176.000 -0.028 0.000 0.933 98 Q CA 1.244 57.039 55.803 -0.013 0.000 0.929 98 Q CB 0.504 29.238 28.738 -0.007 0.000 1.037 98 Q HN 0.299 nan 8.270 nan 0.000 0.511 99 T N -4.459 110.059 114.554 -0.060 0.000 3.003 99 T HA 0.221 4.571 4.350 -0.000 0.000 0.261 99 T C 0.054 174.733 174.700 -0.034 0.000 1.003 99 T CA 0.143 62.215 62.100 -0.047 0.000 0.917 99 T CB 0.106 68.935 68.868 -0.066 0.000 1.084 99 T HN 0.282 nan 8.240 nan 0.000 0.522 100 E N 1.787 121.931 120.200 -0.093 0.000 2.539 100 E HA -0.192 4.158 4.350 -0.000 0.000 0.253 100 E C -0.002 176.677 176.600 0.131 0.000 1.145 100 E CA 0.822 57.233 56.400 0.018 0.000 0.738 100 E CB -2.021 27.780 29.700 0.169 0.000 1.308 100 E HN 0.873 nan 8.360 nan 0.000 0.409 101 T N -2.132 112.439 114.554 0.027 0.000 2.940 101 T HA 0.755 5.104 4.350 -0.000 0.000 0.288 101 T C -0.166 174.735 174.700 0.336 0.000 1.045 101 T CA -0.911 61.308 62.100 0.198 0.000 1.018 101 T CB 1.653 70.564 68.868 0.072 0.000 1.151 101 T HN 0.264 nan 8.240 nan 0.000 0.529 102 F N -0.913 119.197 119.950 0.267 0.000 2.631 102 F HA 0.905 5.432 4.527 -0.001 0.000 0.328 102 F C -0.687 175.271 175.800 0.264 0.000 1.067 102 F CA -1.022 57.130 58.000 0.253 0.000 0.969 102 F CB 1.522 40.722 39.000 0.333 0.000 1.332 102 F HN 0.698 nan 8.300 nan 0.000 0.490 103 S N -0.258 115.596 115.700 0.256 0.000 2.704 103 S HA 0.758 5.227 4.470 -0.000 0.000 0.296 103 S C -1.452 173.258 174.600 0.183 0.000 1.138 103 S CA -0.996 57.276 58.200 0.121 0.000 0.875 103 S CB 1.742 65.080 63.200 0.230 0.000 1.151 103 S HN 0.683 nan 8.310 nan 0.000 0.500 104 S N 1.054 116.674 115.700 -0.134 0.000 2.605 104 S HA 0.666 5.136 4.470 -0.000 0.000 0.308 104 S C -1.349 173.141 174.600 -0.184 0.000 1.113 104 S CA -0.556 57.534 58.200 -0.184 0.000 1.049 104 S CB 0.790 63.677 63.200 -0.521 0.000 1.001 104 S HN 0.382 nan 8.310 nan 0.000 0.480 105 L N 3.432 124.495 121.223 -0.267 0.000 2.333 105 L HA 0.721 5.061 4.340 -0.000 0.000 0.269 105 L C -0.644 175.961 176.870 -0.442 0.000 1.010 105 L CA -0.614 54.010 54.840 -0.361 0.000 0.818 105 L CB 1.154 42.929 42.059 -0.473 0.000 1.306 105 L HN 0.801 nan 8.230 nan 0.000 0.430 106 W N 1.069 122.208 121.300 -0.269 0.000 2.761 106 W HA 0.842 5.502 4.660 -0.001 0.000 0.340 106 W C -1.254 175.273 176.519 0.014 0.000 1.072 106 W CA -0.850 56.409 57.345 -0.143 0.000 1.215 106 W CB 1.465 30.891 29.460 -0.057 0.000 1.420 106 W HN 0.415 nan 8.180 nan 0.000 0.519 107 S N 1.135 117.147 115.700 0.519 0.000 2.548 107 S HA 0.207 4.677 4.470 -0.000 0.000 0.286 107 S C -0.868 174.083 174.600 0.584 0.000 1.098 107 S CA -0.739 57.682 58.200 0.368 0.000 0.930 107 S CB 2.459 65.860 63.200 0.334 0.000 1.070 107 S HN 0.514 nan 8.310 nan 0.000 0.480 108 E N 1.589 122.029 120.200 0.400 0.000 2.316 108 E HA 0.135 4.484 4.350 -0.000 0.000 0.275 108 E C -1.311 175.651 176.600 0.604 0.000 1.029 108 E CA -0.356 56.280 56.400 0.395 0.000 0.871 108 E CB 0.476 30.296 29.700 0.200 0.000 1.022 108 E HN 0.610 nan 8.360 nan 0.000 0.418 109 Y N 5.484 126.192 120.300 0.679 0.000 2.319 109 Y HA 0.199 4.749 4.550 -0.000 0.000 0.328 109 Y C -0.877 174.988 175.900 -0.058 0.000 1.133 109 Y CA 0.011 58.321 58.100 0.351 0.000 1.265 109 Y CB 0.602 39.097 38.460 0.059 0.000 1.218 109 Y HN 0.509 nan 8.280 nan 0.000 0.508 110 H N 4.533 123.124 119.070 -0.798 0.000 2.974 110 H HA 0.123 4.679 4.556 -0.000 0.000 0.366 110 H C 0.038 174.885 175.328 -0.801 0.000 1.155 110 H CA -0.665 54.989 56.048 -0.656 0.000 1.186 110 H CB 1.924 31.608 29.762 -0.129 0.000 1.799 110 H HN 0.683 nan 8.280 nan 0.000 0.541 111 D N 0.388 120.591 120.400 -0.329 0.000 2.116 111 D HA -0.160 4.479 4.640 -0.000 0.000 0.193 111 D C 0.532 176.969 176.300 0.229 0.000 0.998 111 D CA 1.470 55.491 54.000 0.036 0.000 0.836 111 D CB 0.086 40.946 40.800 0.100 0.000 0.951 111 D HN 0.447 nan 8.370 nan 0.000 0.449 112 D N -0.238 120.246 120.400 0.140 0.000 2.346 112 D HA -0.101 4.539 4.640 -0.000 0.000 0.267 112 D C 1.031 177.346 176.300 0.025 0.000 1.320 112 D CA -0.185 53.881 54.000 0.111 0.000 0.951 112 D CB -0.095 40.735 40.800 0.050 0.000 1.079 112 D HN -0.037 nan 8.370 nan 0.000 0.509 113 F N 4.937 124.722 119.950 -0.274 0.000 2.135 113 F HA -0.286 4.241 4.527 -0.001 0.000 0.300 113 F C 1.893 177.596 175.800 -0.161 0.000 1.074 113 F CA 1.719 59.367 58.000 -0.588 0.000 1.262 113 F CB 0.125 38.817 39.000 -0.513 0.000 1.013 113 F HN 0.366 nan 8.300 nan 0.000 0.489 114 R N -0.701 119.618 120.500 -0.302 0.000 2.153 114 R HA -0.130 4.209 4.340 -0.000 0.000 0.218 114 R C 2.190 178.347 176.300 -0.238 0.000 1.072 114 R CA 1.046 56.925 56.100 -0.368 0.000 0.990 114 R CB -0.371 29.864 30.300 -0.109 0.000 0.889 114 R HN 0.305 nan 8.270 nan 0.000 0.452 115 Q N 0.330 120.049 119.800 -0.136 0.000 2.079 115 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 115 Q C 1.581 177.580 176.000 -0.003 0.000 0.974 115 Q CA 1.555 57.308 55.803 -0.085 0.000 0.840 115 Q CB -0.345 28.316 28.738 -0.128 0.000 0.898 115 Q HN 0.254 nan 8.270 nan 0.000 0.430 116 F N -0.018 119.859 119.950 -0.123 0.000 2.069 116 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 116 F C 1.768 177.492 175.800 -0.126 0.000 1.113 116 F CA 1.403 59.382 58.000 -0.035 0.000 1.214 116 F CB -0.686 38.341 39.000 0.045 0.000 0.978 116 F HN 0.274 nan 8.300 nan 0.000 0.474 117 L N 0.579 121.518 121.223 -0.474 0.000 2.021 117 L HA -0.307 4.032 4.340 -0.000 0.000 0.215 117 L C 2.654 179.401 176.870 -0.203 0.000 1.074 117 L CA 2.423 56.980 54.840 -0.471 0.000 0.760 117 L CB -1.607 40.029 42.059 -0.706 0.000 0.889 117 L HN 0.405 nan 8.230 nan 0.000 0.433 118 H N -0.813 118.114 119.070 -0.238 0.000 2.319 118 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 118 H C 2.348 177.599 175.328 -0.128 0.000 1.092 118 H CA 2.490 58.454 56.048 -0.139 0.000 1.302 118 H CB 0.131 29.821 29.762 -0.120 0.000 1.373 118 H HN 0.420 nan 8.280 nan 0.000 0.497 119 I N -0.040 120.459 120.570 -0.119 0.000 2.252 119 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 119 I C 2.519 178.511 176.117 -0.208 0.000 1.102 119 I CA 1.175 62.390 61.300 -0.142 0.000 1.385 119 I CB -0.437 37.540 38.000 -0.039 0.000 1.064 119 I HN 0.261 nan 8.210 nan 0.000 0.414 120 Y N 1.262 121.266 120.300 -0.493 0.000 2.181 120 Y HA -0.278 4.272 4.550 -0.000 0.000 0.288 120 Y C 2.650 178.424 175.900 -0.211 0.000 1.146 120 Y CA 1.907 59.765 58.100 -0.402 0.000 1.164 120 Y CB -0.198 37.895 38.460 -0.612 0.000 0.982 120 Y HN 0.046 nan 8.280 nan 0.000 0.515 121 S N 0.510 116.175 115.700 -0.058 0.000 2.368 121 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 121 S C 1.747 176.217 174.600 -0.218 0.000 1.030 121 S CA 1.690 59.820 58.200 -0.116 0.000 0.999 121 S CB -0.371 62.793 63.200 -0.060 0.000 0.844 121 S HN 0.624 nan 8.310 nan 0.000 0.459 122 Q N 0.639 120.281 119.800 -0.264 0.000 2.224 122 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 122 Q C 1.382 177.261 176.000 -0.202 0.000 0.970 122 Q CA 0.947 56.605 55.803 -0.241 0.000 0.865 122 Q CB -0.203 28.382 28.738 -0.255 0.000 0.922 122 Q HN 0.461 nan 8.270 nan 0.000 0.445 123 D N 0.254 120.540 120.400 -0.191 0.000 2.117 123 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 123 D C 1.986 178.231 176.300 -0.092 0.000 0.987 123 D CA 0.975 54.916 54.000 -0.099 0.000 0.829 123 D CB 0.052 40.793 40.800 -0.099 0.000 0.961 123 D HN 0.047 nan 8.370 nan 0.000 0.460 124 V N 1.282 121.058 119.914 -0.230 0.000 2.453 124 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 124 V C 2.459 178.491 176.094 -0.103 0.000 1.048 124 V CA 1.601 63.802 62.300 -0.165 0.000 1.049 124 V CB -0.570 31.070 31.823 -0.305 0.000 0.672 124 V HN 0.157 nan 8.190 nan 0.000 0.457 125 A N -1.431 121.305 122.820 -0.140 0.000 2.015 125 A HA -0.238 4.081 4.320 -0.000 0.000 0.219 125 A C 2.345 179.828 177.584 -0.168 0.000 1.163 125 A CA 1.817 53.781 52.037 -0.121 0.000 0.646 125 A CB -0.888 18.041 19.000 -0.118 0.000 0.806 125 A HN 0.601 nan 8.150 nan 0.000 0.448 126 C N -2.300 116.840 119.300 -0.267 0.000 2.505 126 C HA 0.128 4.588 4.460 -0.000 0.000 0.279 126 C C 1.888 176.567 174.990 -0.518 0.000 1.316 126 C CA 0.921 59.654 59.018 -0.474 0.000 1.720 126 C CB -0.875 26.432 27.740 -0.721 0.000 2.050 126 C HN 0.652 nan 8.230 nan 0.000 0.493 127 Y N 0.066 120.322 120.300 -0.073 0.000 2.531 127 Y HA 0.323 4.873 4.550 -0.001 0.000 0.249 127 Y C 2.179 178.086 175.900 0.012 0.000 1.168 127 Y CA 0.468 58.541 58.100 -0.046 0.000 1.226 127 Y CB -0.573 37.839 38.460 -0.081 0.000 1.177 127 Y HN 0.299 nan 8.280 nan 0.000 0.527 128 G N 0.008 108.882 108.800 0.123 0.000 2.534 128 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.217 128 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.217 128 G C 1.284 176.332 174.900 0.247 0.000 1.128 128 G CA 0.523 45.718 45.100 0.159 0.000 0.784 128 G HN 0.302 nan 8.290 nan 0.000 0.542 129 E N 0.298 120.592 120.200 0.156 0.000 2.498 129 E HA 0.025 4.374 4.350 -0.000 0.000 0.203 129 E C 0.098 176.676 176.600 -0.037 0.000 1.013 129 E CA -0.401 56.058 56.400 0.098 0.000 0.927 129 E CB 0.284 30.003 29.700 0.031 0.000 1.012 129 E HN 0.253 nan 8.360 nan 0.000 0.482 130 N N 1.704 120.428 118.700 0.041 0.000 2.458 130 N HA 0.047 4.787 4.740 -0.000 0.000 0.270 130 N C 0.706 176.143 175.510 -0.122 0.000 1.102 130 N CA 0.002 53.048 53.050 -0.008 0.000 0.967 130 N CB 0.940 39.494 38.487 0.110 0.000 1.078 130 N HN 0.032 nan 8.380 nan 0.000 0.471 131 L N 1.834 122.927 121.223 -0.216 0.000 2.492 131 L HA 0.204 4.544 4.340 -0.000 0.000 0.223 131 L C 1.242 178.061 176.870 -0.085 0.000 1.132 131 L CA -0.170 54.492 54.840 -0.296 0.000 0.850 131 L CB -0.548 41.360 42.059 -0.252 0.000 0.966 131 L HN 0.519 nan 8.230 nan 0.000 0.454 132 A N -0.606 122.208 122.820 -0.009 0.000 2.547 132 A HA -0.168 4.151 4.320 -0.000 0.000 0.233 132 A C 0.936 178.572 177.584 0.087 0.000 1.067 132 A CA 0.087 52.156 52.037 0.053 0.000 0.763 132 A CB -0.078 18.971 19.000 0.082 0.000 1.007 132 A HN 0.271 nan 8.150 nan 0.000 0.506 133 Y N 0.641 120.900 120.300 -0.068 0.000 2.207 133 Y HA -0.074 4.476 4.550 -0.000 0.000 0.287 133 Y C 0.139 175.833 175.900 -0.343 0.000 1.156 133 Y CA 1.375 59.349 58.100 -0.210 0.000 1.182 133 Y CB -0.165 38.239 38.460 -0.094 0.000 0.979 133 Y HN 0.457 nan 8.280 nan 0.000 0.521 134 F N 0.065 120.021 119.950 0.010 0.000 2.686 134 F HA 0.329 4.856 4.527 -0.001 0.000 0.365 134 F C -1.747 174.035 175.800 -0.030 0.000 1.196 134 F CA -2.081 55.900 58.000 -0.031 0.000 1.198 134 F CB 1.132 40.161 39.000 0.048 0.000 1.454 134 F HN -0.169 nan 8.300 nan 0.000 0.539 135 P HA -0.209 nan 4.420 nan 0.000 0.216 135 P C 0.402 177.526 177.300 -0.293 0.000 1.154 135 P CA 1.825 64.893 63.100 -0.053 0.000 0.865 135 P CB 0.154 31.845 31.700 -0.015 0.000 0.789 136 K N -0.915 119.209 120.400 -0.460 0.000 2.493 136 K HA 0.418 4.737 4.320 -0.000 0.000 0.207 136 K C 0.998 177.533 176.600 -0.108 0.000 1.033 136 K CA 0.134 56.065 56.287 -0.592 0.000 1.161 136 K CB -0.050 31.881 32.500 -0.950 0.000 0.873 136 K HN 0.098 nan 8.250 nan 0.000 0.491 137 G N 2.184 111.015 108.800 0.052 0.000 2.641 137 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 137 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 137 G C -0.404 174.619 174.900 0.206 0.000 1.315 137 G CA 0.034 45.173 45.100 0.065 0.000 0.907 137 G HN 0.380 nan 8.290 nan 0.000 0.572 138 F N -1.164 118.728 119.950 -0.097 0.000 2.613 138 F HA 0.867 5.393 4.527 -0.001 0.000 0.314 138 F C 0.054 175.638 175.800 -0.360 0.000 1.075 138 F CA -1.272 56.559 58.000 -0.281 0.000 0.945 138 F CB 1.129 39.644 39.000 -0.809 0.000 1.310 138 F HN 0.958 nan 8.300 nan 0.000 0.467 139 I N -1.050 119.318 120.570 -0.337 0.000 3.067 139 I HA 0.531 4.701 4.170 -0.000 0.000 0.312 139 I C 0.600 176.562 176.117 -0.258 0.000 1.073 139 I CA -0.951 60.071 61.300 -0.464 0.000 1.016 139 I CB 2.370 39.838 38.000 -0.886 0.000 1.227 139 I HN 0.914 nan 8.210 nan 0.000 0.456 140 E N 1.462 121.464 120.200 -0.329 0.000 2.427 140 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 140 E C -0.316 175.933 176.600 -0.584 0.000 1.028 140 E CA 0.283 56.498 56.400 -0.309 0.000 0.864 140 E CB -0.296 29.237 29.700 -0.279 0.000 0.813 140 E HN 0.765 nan 8.360 nan 0.000 0.514 141 N N 1.693 119.895 118.700 -0.830 0.000 3.012 141 N HA 0.247 4.986 4.740 -0.000 0.000 0.270 141 N C -0.871 174.407 175.510 -0.387 0.000 1.469 141 N CA -0.238 52.235 53.050 -0.962 0.000 0.928 141 N CB 0.401 38.032 38.487 -1.427 0.000 1.219 141 N HN 0.065 nan 8.380 nan 0.000 0.492 142 M N 0.595 120.035 119.600 -0.266 0.000 2.716 142 M HA 0.624 5.104 4.480 -0.000 0.000 0.307 142 M C -0.782 175.377 176.300 -0.235 0.000 1.223 142 M CA -1.162 53.974 55.300 -0.272 0.000 0.871 142 M CB 2.089 34.419 32.600 -0.450 0.000 1.739 142 M HN 0.249 nan 8.290 nan 0.000 0.475 143 F N -0.846 118.869 119.950 -0.393 0.000 2.631 143 F HA 0.911 5.437 4.527 -0.000 0.000 0.328 143 F C -1.831 173.698 175.800 -0.451 0.000 1.067 143 F CA -1.290 56.494 58.000 -0.360 0.000 0.969 143 F CB 1.147 40.099 39.000 -0.079 0.000 1.332 143 F HN 0.329 nan 8.300 nan 0.000 0.490 144 F N 1.129 121.166 119.950 0.145 0.000 2.495 144 F HA 0.716 5.242 4.527 -0.000 0.000 0.327 144 F C -0.653 175.287 175.800 0.232 0.000 1.103 144 F CA -1.228 56.834 58.000 0.104 0.000 0.949 144 F CB 2.143 41.272 39.000 0.215 0.000 1.142 144 F HN 0.342 nan 8.300 nan 0.000 0.457 145 V N 2.097 122.218 119.914 0.345 0.000 2.588 145 V HA 0.628 4.748 4.120 -0.000 0.000 0.304 145 V C -0.624 175.710 176.094 0.402 0.000 1.042 145 V CA -0.686 61.857 62.300 0.404 0.000 0.877 145 V CB 1.995 33.989 31.823 0.284 0.000 0.996 145 V HN 0.842 nan 8.190 nan 0.000 0.425 146 S N 3.805 119.707 115.700 0.337 0.000 2.566 146 S HA 0.910 5.379 4.470 -0.000 0.000 0.298 146 S C -0.421 174.301 174.600 0.204 0.000 1.083 146 S CA -0.351 58.002 58.200 0.254 0.000 0.978 146 S CB 2.132 65.388 63.200 0.093 0.000 1.073 146 S HN 1.324 nan 8.310 nan 0.000 0.491 147 A N 2.217 125.115 122.820 0.130 0.000 2.260 147 A HA 0.630 4.950 4.320 -0.000 0.000 0.314 147 A C -0.170 177.293 177.584 -0.201 0.000 1.257 147 A CA -0.690 51.302 52.037 -0.076 0.000 0.871 147 A CB -0.049 18.701 19.000 -0.417 0.000 1.166 147 A HN 0.792 nan 8.150 nan 0.000 0.522 148 N N 3.968 122.559 118.700 -0.182 0.000 2.904 148 N HA 0.294 5.034 4.740 -0.000 0.000 0.257 148 N C -2.145 173.156 175.510 -0.347 0.000 1.363 148 N CA -2.096 50.849 53.050 -0.176 0.000 0.856 148 N CB 1.380 39.915 38.487 0.081 0.000 1.166 148 N HN 0.324 nan 8.380 nan 0.000 0.499 149 P HA 0.040 nan 4.420 nan 0.000 0.245 149 P C 0.575 177.457 177.300 -0.698 0.000 1.212 149 P CA 0.443 63.059 63.100 -0.807 0.000 0.774 149 P CB 0.034 31.141 31.700 -0.989 0.000 0.999 150 W N -0.336 120.896 121.300 -0.113 0.000 2.762 150 W HA 0.207 4.867 4.660 -0.000 0.000 0.265 150 W C 0.196 176.694 176.519 -0.034 0.000 1.263 150 W CA 0.163 57.458 57.345 -0.084 0.000 1.411 150 W CB 0.308 29.719 29.460 -0.083 0.000 1.065 150 W HN -0.301 nan 8.180 nan 0.000 0.609 151 V N 1.209 121.264 119.914 0.235 0.000 2.483 151 V HA 0.176 4.295 4.120 -0.000 0.000 0.297 151 V C 0.233 176.416 176.094 0.148 0.000 1.027 151 V CA -0.582 61.857 62.300 0.232 0.000 0.855 151 V CB 1.728 33.767 31.823 0.359 0.000 0.995 151 V HN -0.180 nan 8.190 nan 0.000 0.424 152 S N 6.088 121.799 115.700 0.019 0.000 4.120 152 S HA 0.270 4.739 4.470 -0.000 0.000 0.215 152 S C -0.013 174.539 174.600 -0.079 0.000 1.347 152 S CA -0.328 57.804 58.200 -0.113 0.000 0.889 152 S CB -1.004 62.047 63.200 -0.248 0.000 1.585 152 S HN 0.565 nan 8.310 nan 0.000 0.447 153 F N -0.354 119.634 119.950 0.063 0.000 2.418 153 F HA 0.401 4.928 4.527 -0.000 0.000 0.341 153 F C 1.437 177.288 175.800 0.086 0.000 1.120 153 F CA -0.661 57.390 58.000 0.086 0.000 1.232 153 F CB 0.183 39.285 39.000 0.170 0.000 1.175 153 F HN 0.054 nan 8.300 nan 0.000 0.569 154 T N 0.151 114.883 114.554 0.297 0.000 3.051 154 T HA 0.091 4.441 4.350 -0.000 0.000 0.255 154 T C 0.150 175.041 174.700 0.318 0.000 1.085 154 T CA 0.950 63.181 62.100 0.218 0.000 1.109 154 T CB -0.221 68.718 68.868 0.118 0.000 0.921 154 T HN 0.720 nan 8.240 nan 0.000 0.488 155 S N -0.030 115.912 115.700 0.404 0.000 2.536 155 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 155 S C -1.994 172.699 174.600 0.156 0.000 1.134 155 S CA -0.752 57.626 58.200 0.297 0.000 0.897 155 S CB 1.221 64.498 63.200 0.129 0.000 1.094 155 S HN 0.192 nan 8.310 nan 0.000 0.473 156 F N 4.293 124.145 119.950 -0.165 0.000 2.579 156 F HA 0.528 5.055 4.527 -0.000 0.000 0.325 156 F C -1.183 174.508 175.800 -0.183 0.000 1.162 156 F CA -0.433 57.284 58.000 -0.471 0.000 0.946 156 F CB 1.360 39.715 39.000 -1.076 0.000 1.211 156 F HN 0.690 nan 8.300 nan 0.000 0.447 157 D N 7.277 127.283 120.400 -0.657 0.000 2.787 157 D HA 0.268 4.907 4.640 -0.000 0.000 0.246 157 D C -1.854 174.220 176.300 -0.376 0.000 1.150 157 D CA -0.308 53.523 54.000 -0.280 0.000 0.864 157 D CB 2.402 43.100 40.800 -0.169 0.000 1.481 157 D HN 0.670 nan 8.370 nan 0.000 0.509 158 L N 3.588 124.747 121.223 -0.105 0.000 2.296 158 L HA 0.408 4.747 4.340 -0.000 0.000 0.286 158 L C -0.932 175.926 176.870 -0.019 0.000 1.023 158 L CA -0.634 54.185 54.840 -0.036 0.000 0.812 158 L CB 1.252 43.389 42.059 0.130 0.000 1.223 158 L HN 0.381 nan 8.230 nan 0.000 0.421 159 N N 4.319 122.992 118.700 -0.044 0.000 2.626 159 N HA 0.247 4.987 4.740 -0.000 0.000 0.249 159 N C -1.292 174.201 175.510 -0.027 0.000 1.021 159 N CA -0.317 52.716 53.050 -0.028 0.000 0.886 159 N CB 1.397 39.855 38.487 -0.049 0.000 1.149 159 N HN 0.265 nan 8.380 nan 0.000 0.517 160 V N 2.902 122.807 119.914 -0.015 0.000 2.546 160 V HA 0.385 4.505 4.120 -0.000 0.000 0.284 160 V C 1.475 177.537 176.094 -0.053 0.000 1.050 160 V CA -0.007 62.255 62.300 -0.064 0.000 0.981 160 V CB 1.075 32.840 31.823 -0.096 0.000 0.990 160 V HN 0.820 nan 8.190 nan 0.000 0.474 161 A N 4.642 127.421 122.820 -0.068 0.000 1.930 161 A HA -0.040 4.279 4.320 -0.000 0.000 0.217 161 A C 1.098 178.663 177.584 -0.032 0.000 1.175 161 A CA 1.410 53.422 52.037 -0.043 0.000 0.627 161 A CB -0.249 18.725 19.000 -0.043 0.000 0.815 161 A HN 0.758 nan 8.150 nan 0.000 0.443 162 N N -0.588 118.079 118.700 -0.055 0.000 2.540 162 N HA 0.380 5.119 4.740 -0.000 0.000 0.275 162 N C 0.234 175.737 175.510 -0.012 0.000 1.053 162 N CA -0.402 52.632 53.050 -0.028 0.000 0.876 162 N CB 1.119 39.585 38.487 -0.035 0.000 1.284 162 N HN 0.305 nan 8.380 nan 0.000 0.518 163 M N -0.676 118.969 119.600 0.076 0.000 2.502 163 M HA 0.358 4.837 4.480 -0.000 0.000 0.243 163 M C -0.605 175.870 176.300 0.292 0.000 1.130 163 M CA -0.036 55.392 55.300 0.213 0.000 1.055 163 M CB 0.006 32.726 32.600 0.199 0.000 1.457 163 M HN 0.046 nan 8.290 nan 0.000 0.488 164 D N 4.245 124.738 120.400 0.154 0.000 2.570 164 D HA -0.042 4.598 4.640 -0.000 0.000 0.243 164 D C 0.264 176.545 176.300 -0.031 0.000 1.171 164 D CA 0.882 54.943 54.000 0.101 0.000 0.879 164 D CB -0.007 40.818 40.800 0.041 0.000 1.143 164 D HN 0.393 nan 8.370 nan 0.000 0.511 165 N N 1.049 119.604 118.700 -0.242 0.000 2.753 165 N HA -0.279 4.460 4.740 -0.000 0.000 0.251 165 N C -0.151 174.822 175.510 -0.895 0.000 1.097 165 N CA 0.374 52.837 53.050 -0.979 0.000 0.786 165 N CB -1.647 36.521 38.487 -0.532 0.000 1.137 165 N HN 0.397 nan 8.380 nan 0.000 0.566 166 F N 1.420 121.147 119.950 -0.372 0.000 2.566 166 F HA 0.290 4.817 4.527 -0.000 0.000 0.349 166 F C 0.280 176.195 175.800 0.192 0.000 1.245 166 F CA -0.931 57.043 58.000 -0.042 0.000 1.169 166 F CB -0.554 38.529 39.000 0.138 0.000 1.470 166 F HN -0.099 nan 8.300 nan 0.000 0.634 167 F N 3.016 122.925 119.950 -0.068 0.000 2.678 167 F HA 0.402 4.929 4.527 -0.000 0.000 0.305 167 F C 1.352 177.060 175.800 -0.154 0.000 1.090 167 F CA -0.522 57.394 58.000 -0.140 0.000 1.272 167 F CB -1.078 37.884 39.000 -0.063 0.000 1.060 167 F HN 0.383 nan 8.300 nan 0.000 0.576 168 A N 2.359 125.171 122.820 -0.012 0.000 2.451 168 A HA 0.392 4.711 4.320 -0.000 0.000 0.266 168 A C -2.205 175.357 177.584 -0.036 0.000 1.119 168 A CA -1.099 50.992 52.037 0.090 0.000 0.786 168 A CB -0.563 18.619 19.000 0.305 0.000 1.061 168 A HN -0.105 nan 8.150 nan 0.000 0.503 169 P HA 0.210 nan 4.420 nan 0.000 0.267 169 P C -0.744 176.635 177.300 0.133 0.000 1.200 169 P CA 0.265 63.355 63.100 -0.016 0.000 0.772 169 P CB 0.722 32.379 31.700 -0.071 0.000 0.855 170 V N 4.254 124.170 119.914 0.002 0.000 2.525 170 V HA 0.411 4.530 4.120 -0.000 0.000 0.299 170 V C -0.423 175.656 176.094 -0.025 0.000 1.034 170 V CA -0.335 62.088 62.300 0.205 0.000 0.863 170 V CB 1.101 33.086 31.823 0.270 0.000 0.999 170 V HN 0.356 nan 8.190 nan 0.000 0.423 171 F N 1.773 121.881 119.950 0.264 0.000 2.469 171 F HA 0.676 5.202 4.527 -0.000 0.000 0.332 171 F C 0.584 176.490 175.800 0.176 0.000 1.103 171 F CA -0.372 57.757 58.000 0.214 0.000 0.979 171 F CB 2.477 41.624 39.000 0.245 0.000 1.137 171 F HN 0.348 nan 8.300 nan 0.000 0.463 172 T N 4.668 119.430 114.554 0.347 0.000 2.840 172 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 172 T C -0.304 174.547 174.700 0.252 0.000 0.991 172 T CA -0.647 61.507 62.100 0.090 0.000 0.964 172 T CB 0.950 69.534 68.868 -0.474 0.000 0.954 172 T HN 0.365 nan 8.240 nan 0.000 0.438 173 M N 2.555 122.280 119.600 0.209 0.000 2.188 173 M HA 0.503 4.983 4.480 -0.000 0.000 0.357 173 M C 1.067 177.451 176.300 0.141 0.000 1.204 173 M CA -0.549 54.845 55.300 0.156 0.000 1.095 173 M CB 1.000 33.645 32.600 0.076 0.000 1.604 173 M HN 0.723 nan 8.290 nan 0.000 0.464 174 G N 1.597 110.381 108.800 -0.026 0.000 2.525 174 G HA2 0.306 4.266 3.960 -0.000 0.000 0.287 174 G HA3 0.306 4.266 3.960 -0.000 0.000 0.287 174 G C -0.603 174.175 174.900 -0.203 0.000 1.350 174 G CA -0.562 44.428 45.100 -0.183 0.000 1.039 174 G HN 0.513 nan 8.290 nan 0.000 0.513 175 K N 0.575 120.859 120.400 -0.192 0.000 2.312 175 K HA 0.195 4.515 4.320 -0.000 0.000 0.287 175 K C -0.524 175.999 176.600 -0.130 0.000 1.062 175 K CA -0.474 55.672 56.287 -0.236 0.000 0.934 175 K CB 0.385 32.791 32.500 -0.156 0.000 1.027 175 K HN 0.453 nan 8.250 nan 0.000 0.478 176 Y N 3.276 123.477 120.300 -0.167 0.000 2.299 176 Y HA 0.463 5.013 4.550 -0.000 0.000 0.335 176 Y C -0.433 175.465 175.900 -0.004 0.000 1.287 176 Y CA -1.051 56.962 58.100 -0.146 0.000 1.424 176 Y CB 0.160 38.454 38.460 -0.276 0.000 1.326 176 Y HN 0.488 nan 8.280 nan 0.000 0.567 177 Y N -1.316 119.084 120.300 0.166 0.000 2.552 177 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 177 Y C -0.626 175.314 175.900 0.067 0.000 1.094 177 Y CA -1.350 56.796 58.100 0.077 0.000 1.028 177 Y CB 0.717 39.179 38.460 0.004 0.000 1.321 177 Y HN 0.892 nan 8.280 nan 0.000 0.456 178 T N 0.157 114.790 114.554 0.132 0.000 2.897 178 T HA 0.418 4.768 4.350 -0.000 0.000 0.294 178 T C -0.468 174.293 174.700 0.102 0.000 1.004 178 T CA -0.424 61.698 62.100 0.037 0.000 1.106 178 T CB 1.520 70.411 68.868 0.038 0.000 0.949 178 T HN 0.890 nan 8.240 nan 0.000 0.520 179 Q N 1.849 121.664 119.800 0.026 0.000 2.589 179 Q HA 0.497 4.837 4.340 -0.000 0.000 0.245 179 Q C 0.547 176.562 176.000 0.025 0.000 0.931 179 Q CA 0.149 55.993 55.803 0.069 0.000 0.730 179 Q CB 0.400 29.185 28.738 0.077 0.000 1.315 179 Q HN 1.368 nan 8.270 nan 0.000 0.469 180 G N 3.423 112.241 108.800 0.030 0.000 2.561 180 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.289 180 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.289 180 G C 0.353 175.255 174.900 0.003 0.000 1.169 180 G CA 0.456 45.565 45.100 0.016 0.000 0.980 180 G HN 0.810 nan 8.290 nan 0.000 0.550 181 D N 1.409 121.807 120.400 -0.004 0.000 2.347 181 D HA 0.063 4.703 4.640 -0.000 0.000 0.215 181 D C 0.943 177.227 176.300 -0.026 0.000 0.976 181 D CA 0.984 54.977 54.000 -0.012 0.000 0.884 181 D CB 0.034 40.828 40.800 -0.009 0.000 0.915 181 D HN 0.605 nan 8.370 nan 0.000 0.526 182 K N 0.536 120.915 120.400 -0.036 0.000 2.130 182 K HA 0.479 4.798 4.320 -0.000 0.000 0.268 182 K C -0.741 175.792 176.600 -0.112 0.000 0.983 182 K CA -0.794 55.454 56.287 -0.066 0.000 0.893 182 K CB 2.940 35.402 32.500 -0.064 0.000 1.066 182 K HN -0.193 nan 8.250 nan 0.000 0.450 183 V N 4.933 124.758 119.914 -0.148 0.000 2.350 183 V HA 0.302 4.422 4.120 -0.000 0.000 0.276 183 V C -0.156 175.770 176.094 -0.282 0.000 1.028 183 V CA -0.747 61.412 62.300 -0.235 0.000 0.860 183 V CB 0.553 32.207 31.823 -0.282 0.000 0.990 183 V HN 0.561 nan 8.190 nan 0.000 0.453 184 L N 5.151 126.100 121.223 -0.457 0.000 2.331 184 L HA 0.694 5.034 4.340 -0.000 0.000 0.275 184 L C -0.194 176.410 176.870 -0.443 0.000 1.022 184 L CA -0.436 54.122 54.840 -0.470 0.000 0.812 184 L CB 1.872 43.595 42.059 -0.561 0.000 1.257 184 L HN 0.501 nan 8.230 nan 0.000 0.435 185 M N 3.383 122.855 119.600 -0.213 0.000 2.213 185 M HA 0.454 4.933 4.480 -0.000 0.000 0.286 185 M C -2.779 173.453 176.300 -0.114 0.000 1.008 185 M CA -1.680 53.550 55.300 -0.116 0.000 0.937 185 M CB 2.914 35.452 32.600 -0.102 0.000 1.600 185 M HN 0.148 nan 8.290 nan 0.000 0.450 186 P HA 0.319 nan 4.420 nan 0.000 0.271 186 P C -1.430 175.733 177.300 -0.229 0.000 1.216 186 P CA -0.376 62.523 63.100 -0.334 0.000 0.776 186 P CB 0.627 31.655 31.700 -1.120 0.000 0.881 187 L N 2.926 124.179 121.223 0.051 0.000 2.476 187 L HA 0.723 5.063 4.340 -0.000 0.000 0.269 187 L C -1.123 175.983 176.870 0.392 0.000 0.965 187 L CA -0.582 54.405 54.840 0.246 0.000 0.845 187 L CB 1.421 43.615 42.059 0.226 0.000 1.259 187 L HN 0.409 nan 8.230 nan 0.000 0.403 188 A N 4.432 127.547 122.820 0.491 0.000 2.356 188 A HA 0.911 5.231 4.320 -0.000 0.000 0.323 188 A C -1.382 176.373 177.584 0.286 0.000 1.119 188 A CA -0.498 51.773 52.037 0.391 0.000 0.790 188 A CB 1.464 20.716 19.000 0.419 0.000 1.273 188 A HN 0.749 nan 8.150 nan 0.000 0.452 189 I N 0.142 120.778 120.570 0.110 0.000 2.571 189 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 189 I C -0.926 175.102 176.117 -0.147 0.000 1.115 189 I CA -0.242 60.944 61.300 -0.189 0.000 1.045 189 I CB 2.051 39.851 38.000 -0.335 0.000 1.238 189 I HN 0.675 nan 8.210 nan 0.000 0.424 190 Q N 6.840 126.533 119.800 -0.177 0.000 2.293 190 Q HA 0.772 5.111 4.340 -0.000 0.000 0.261 190 Q C -1.573 174.271 176.000 -0.261 0.000 0.960 190 Q CA -0.560 55.147 55.803 -0.159 0.000 0.882 190 Q CB 2.000 30.737 28.738 -0.001 0.000 1.275 190 Q HN 0.683 nan 8.270 nan 0.000 0.445 191 V N 0.246 119.912 119.914 -0.413 0.000 3.181 191 V HA 0.529 4.648 4.120 -0.000 0.000 0.308 191 V C -0.889 175.005 176.094 -0.332 0.000 1.214 191 V CA -1.091 60.987 62.300 -0.370 0.000 1.053 191 V CB 1.987 33.558 31.823 -0.420 0.000 1.069 191 V HN 0.842 nan 8.190 nan 0.000 0.441 192 H N 0.925 119.869 119.070 -0.211 0.000 2.488 192 H HA 0.420 4.976 4.556 -0.000 0.000 0.322 192 H C 0.847 176.142 175.328 -0.056 0.000 1.078 192 H CA 0.040 56.067 56.048 -0.034 0.000 1.260 192 H CB 1.262 31.138 29.762 0.190 0.000 1.425 192 H HN 0.921 nan 8.280 nan 0.000 0.471 193 H N 4.031 123.084 119.070 -0.028 0.000 2.431 193 H HA -0.157 4.398 4.556 -0.000 0.000 0.297 193 H C 1.533 176.773 175.328 -0.147 0.000 1.115 193 H CA 1.781 57.698 56.048 -0.218 0.000 1.277 193 H CB 0.012 29.249 29.762 -0.876 0.000 1.372 193 H HN 0.750 nan 8.280 nan 0.000 0.516 194 A N -0.042 123.049 122.820 0.450 0.000 2.066 194 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 194 A C 2.420 180.141 177.584 0.228 0.000 1.157 194 A CA 1.640 53.890 52.037 0.355 0.000 0.670 194 A CB -0.173 18.894 19.000 0.111 0.000 0.804 194 A HN 0.348 nan 8.150 nan 0.000 0.453 195 V N -5.946 113.965 119.914 -0.005 0.000 3.562 195 V HA 0.284 4.404 4.120 -0.000 0.000 0.270 195 V C 0.383 176.395 176.094 -0.138 0.000 1.418 195 V CA -0.259 61.975 62.300 -0.111 0.000 1.033 195 V CB -0.575 30.984 31.823 -0.440 0.000 0.820 195 V HN 0.314 nan 8.190 nan 0.000 0.441 196 C N 2.326 121.589 119.300 -0.061 0.000 2.369 196 C HA 0.731 5.191 4.460 -0.000 0.000 0.322 196 C C -0.442 174.670 174.990 0.203 0.000 1.258 196 C CA -0.669 58.335 59.018 -0.024 0.000 1.487 196 C CB 0.838 28.539 27.740 -0.064 0.000 2.165 196 C HN 0.481 nan 8.230 nan 0.000 0.483 197 D N 1.280 121.955 120.400 0.457 0.000 2.388 197 D HA 0.287 4.926 4.640 -0.000 0.000 0.254 197 D C 1.289 177.724 176.300 0.225 0.000 1.111 197 D CA -0.129 54.061 54.000 0.317 0.000 0.993 197 D CB 0.903 41.903 40.800 0.333 0.000 1.118 197 D HN 0.708 nan 8.370 nan 0.000 0.502 198 G N 0.295 109.118 108.800 0.040 0.000 2.503 198 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.221 198 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.221 198 G C 1.340 176.261 174.900 0.036 0.000 1.131 198 G CA 0.578 45.692 45.100 0.023 0.000 0.756 198 G HN 0.493 nan 8.290 nan 0.000 0.572 199 F N 1.341 121.208 119.950 -0.138 0.000 2.095 199 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 199 F C 2.668 178.315 175.800 -0.255 0.000 1.104 199 F CA 2.282 60.136 58.000 -0.244 0.000 1.232 199 F CB -0.207 38.554 39.000 -0.398 0.000 0.987 199 F HN 0.318 nan 8.300 nan 0.000 0.475 200 H N -0.889 118.091 119.070 -0.150 0.000 2.363 200 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 200 H C 2.288 177.518 175.328 -0.164 0.000 1.074 200 H CA 1.680 57.555 56.048 -0.289 0.000 1.354 200 H CB -0.646 29.009 29.762 -0.179 0.000 1.397 200 H HN 0.186 nan 8.280 nan 0.000 0.516 201 V N 0.396 120.362 119.914 0.087 0.000 2.295 201 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 201 V C 2.660 178.761 176.094 0.012 0.000 1.049 201 V CA 1.969 64.338 62.300 0.115 0.000 1.024 201 V CB -1.091 30.817 31.823 0.141 0.000 0.648 201 V HN 0.668 nan 8.190 nan 0.000 0.447 202 G N -0.260 108.499 108.800 -0.068 0.000 2.418 202 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 202 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 202 G C 1.697 176.486 174.900 -0.185 0.000 1.158 202 G CA 0.916 45.955 45.100 -0.102 0.000 0.771 202 G HN 0.447 nan 8.290 nan 0.000 0.545 203 R N -0.486 119.773 120.500 -0.402 0.000 2.103 203 R HA -0.079 4.260 4.340 -0.000 0.000 0.242 203 R C 2.379 178.558 176.300 -0.202 0.000 1.142 203 R CA 1.734 57.585 56.100 -0.415 0.000 0.960 203 R CB -0.272 29.573 30.300 -0.758 0.000 0.858 203 R HN 0.375 nan 8.270 nan 0.000 0.439 204 M N 0.658 120.183 119.600 -0.126 0.000 2.193 204 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 204 M C 1.881 178.163 176.300 -0.031 0.000 1.071 204 M CA 1.490 56.774 55.300 -0.027 0.000 1.140 204 M CB -0.318 32.338 32.600 0.094 0.000 1.369 204 M HN 0.278 nan 8.290 nan 0.000 0.423 205 L N 0.680 121.899 121.223 -0.007 0.000 2.131 205 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 205 L C 2.051 178.920 176.870 -0.001 0.000 1.092 205 L CA 0.949 55.798 54.840 0.016 0.000 0.759 205 L CB -0.985 41.105 42.059 0.052 0.000 0.903 205 L HN 0.328 nan 8.230 nan 0.000 0.435 206 N N 0.218 118.907 118.700 -0.017 0.000 2.171 206 N HA -0.151 4.588 4.740 -0.000 0.000 0.184 206 N C 1.718 177.231 175.510 0.005 0.000 1.021 206 N CA 1.142 54.188 53.050 -0.007 0.000 0.854 206 N CB -0.162 38.314 38.487 -0.018 0.000 0.994 206 N HN 0.407 nan 8.380 nan 0.000 0.426 207 E N 0.415 120.618 120.200 0.004 0.000 2.153 207 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 207 E C 1.751 178.367 176.600 0.027 0.000 0.988 207 E CA 0.336 56.761 56.400 0.040 0.000 0.811 207 E CB -0.079 29.667 29.700 0.077 0.000 0.746 207 E HN 0.120 nan 8.360 nan 0.000 0.466 208 L N 1.405 122.603 121.223 -0.042 0.000 1.989 208 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 208 L C 2.441 179.283 176.870 -0.047 0.000 1.071 208 L CA 1.981 56.756 54.840 -0.109 0.000 0.749 208 L CB -0.675 41.299 42.059 -0.143 0.000 0.890 208 L HN 0.018 nan 8.230 nan 0.000 0.431 209 Q N -0.289 119.505 119.800 -0.009 0.000 1.975 209 Q HA -0.294 4.046 4.340 -0.000 0.000 0.205 209 Q C 2.366 178.388 176.000 0.036 0.000 0.990 209 Q CA 2.442 58.254 55.803 0.015 0.000 0.845 209 Q CB -0.577 28.173 28.738 0.019 0.000 0.913 209 Q HN 0.629 nan 8.270 nan 0.000 0.420 210 Q N -1.372 118.451 119.800 0.037 0.000 2.065 210 Q HA -0.280 4.059 4.340 -0.000 0.000 0.213 210 Q C 1.996 178.022 176.000 0.042 0.000 1.012 210 Q CA 2.376 58.200 55.803 0.036 0.000 0.876 210 Q CB -0.467 28.296 28.738 0.042 0.000 0.954 210 Q HN 0.600 nan 8.270 nan 0.000 0.413 211 Y N -0.754 119.532 120.300 -0.023 0.000 2.200 211 Y HA -0.285 4.265 4.550 -0.000 0.000 0.290 211 Y C 2.461 178.386 175.900 0.041 0.000 1.137 211 Y CA 1.317 59.405 58.100 -0.020 0.000 1.163 211 Y CB -0.152 38.231 38.460 -0.128 0.000 0.988 211 Y HN 0.296 nan 8.280 nan 0.000 0.518 212 C N 0.180 119.568 119.300 0.147 0.000 2.429 212 C HA -0.185 4.275 4.460 -0.000 0.000 0.277 212 C C 2.239 177.390 174.990 0.268 0.000 1.262 212 C CA 1.401 60.529 59.018 0.183 0.000 1.733 212 C CB -0.914 26.822 27.740 -0.005 0.000 2.010 212 C HN 0.581 nan 8.230 nan 0.000 0.483 213 D N 0.151 120.637 120.400 0.144 0.000 2.219 213 D HA -0.083 4.556 4.640 -0.000 0.000 0.205 213 D C 1.777 178.125 176.300 0.080 0.000 0.970 213 D CA 1.157 55.219 54.000 0.104 0.000 0.851 213 D CB -0.334 40.498 40.800 0.054 0.000 0.943 213 D HN 0.655 nan 8.370 nan 0.000 0.488 214 E N -1.585 118.650 120.200 0.059 0.000 2.601 214 E HA 0.059 4.409 4.350 -0.000 0.000 0.219 214 E C -0.018 176.586 176.600 0.006 0.000 0.964 214 E CA -0.560 55.833 56.400 -0.011 0.000 1.050 214 E CB 0.797 30.445 29.700 -0.086 0.000 1.068 214 E HN 0.124 nan 8.360 nan 0.000 0.496 215 W N 1.581 122.808 121.300 -0.121 0.000 2.303 215 W HA 0.185 4.845 4.660 -0.000 0.000 0.334 215 W C 0.419 176.919 176.519 -0.031 0.000 1.197 215 W CA 0.018 57.309 57.345 -0.091 0.000 1.262 215 W CB 0.882 30.385 29.460 0.071 0.000 1.153 215 W HN -0.191 nan 8.180 nan 0.000 0.596 216 Q N 3.001 122.519 119.800 -0.471 0.000 2.112 216 Q HA 0.224 4.564 4.340 -0.000 0.000 0.222 216 Q C 1.052 176.600 176.000 -0.753 0.000 0.798 216 Q CA 0.435 55.957 55.803 -0.468 0.000 1.060 216 Q CB 0.905 29.502 28.738 -0.235 0.000 1.184 216 Q HN 1.015 nan 8.270 nan 0.000 0.475 217 G N 0.100 107.886 108.800 -1.690 0.000 2.179 217 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 217 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 217 G C 0.202 174.814 174.900 -0.480 0.000 0.977 217 G CA -0.058 44.218 45.100 -1.373 0.000 0.641 217 G HN 0.458 nan 8.290 nan 0.000 0.533 218 G N -0.232 108.330 108.800 -0.396 0.000 2.644 218 G HA2 0.801 4.761 3.960 -0.000 0.000 0.300 218 G HA3 0.801 4.761 3.960 -0.000 0.000 0.300 218 G C 0.498 175.581 174.900 0.304 0.000 1.395 218 G CA 0.808 45.949 45.100 0.068 0.000 0.964 218 G HN 1.585 nan 8.290 nan 0.000 0.511 219 A N 0.000 123.236 122.820 0.693 0.000 2.254 219 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 219 A CA 0.000 52.329 52.037 0.487 0.000 0.836 219 A CB 0.000 19.266 19.000 0.444 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486