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 2e2l_1_E DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCISHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG XXXXXYYFGE GQICNFDGTT LVQGHXNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR GYVAKPGGEH DAGLTYIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 4.580 3.960 1.033 0.000 0.244 13 G C 0.000 174.855 174.900 -0.075 0.000 0.946 13 G CA 0.000 44.993 45.100 -0.178 0.000 0.502 14 F N -0.852 118.885 119.950 -0.354 0.000 2.613 14 F HA 0.855 6.001 4.527 1.032 0.000 0.310 14 F C -1.356 174.280 175.800 -0.273 0.000 1.085 14 F CA -1.449 56.401 58.000 -0.250 0.000 0.945 14 F CB 1.802 40.682 39.000 -0.199 0.000 1.298 14 F HN 0.515 nan 8.300 nan 0.000 0.455 15 L N 3.583 124.745 121.223 -0.101 0.000 2.290 15 L HA 0.702 5.661 4.340 1.033 0.000 0.284 15 L C -0.943 175.881 176.870 -0.077 0.000 1.078 15 L CA -0.554 54.179 54.840 -0.180 0.000 0.815 15 L CB 1.276 43.285 42.059 -0.084 0.000 1.162 15 L HN 0.749 nan 8.230 nan 0.000 0.435 16 V N 5.361 125.143 119.914 -0.219 0.000 2.667 16 V HA 0.911 5.651 4.120 1.033 0.000 0.308 16 V C -0.432 175.550 176.094 -0.186 0.000 1.048 16 V CA -0.134 62.094 62.300 -0.120 0.000 0.928 16 V CB 1.722 33.453 31.823 -0.152 0.000 1.004 16 V HN 1.010 nan 8.190 nan 0.000 0.444 17 A N 5.277 127.993 122.820 -0.173 0.000 2.335 17 A HA 0.913 5.853 4.320 1.033 0.000 0.304 17 A C -0.349 177.106 177.584 -0.215 0.000 1.118 17 A CA -0.094 51.803 52.037 -0.233 0.000 0.757 17 A CB 1.334 20.171 19.000 -0.272 0.000 1.188 17 A HN 1.676 nan 8.150 nan 0.000 0.460 18 A N 3.053 125.767 122.820 -0.178 0.000 2.288 18 A HA 0.732 5.671 4.320 1.033 0.000 0.320 18 A C -0.509 176.990 177.584 -0.141 0.000 1.217 18 A CA -0.347 51.594 52.037 -0.160 0.000 0.840 18 A CB 0.174 19.131 19.000 -0.072 0.000 1.179 18 A HN 0.750 nan 8.150 nan 0.000 0.504 19 I N 2.279 122.721 120.570 -0.213 0.000 2.330 19 I HA 0.166 4.956 4.170 1.033 0.000 0.289 19 I C 0.217 176.335 176.117 0.001 0.000 1.001 19 I CA -0.160 61.070 61.300 -0.118 0.000 1.193 19 I CB 1.727 39.575 38.000 -0.252 0.000 1.345 19 I HN 0.686 nan 8.210 nan 0.000 0.461 20 Q N 5.828 125.654 119.800 0.043 0.000 3.004 20 Q HA 0.134 5.094 4.340 1.033 0.000 0.256 20 Q C -0.532 175.440 176.000 -0.046 0.000 1.387 20 Q CA -0.176 55.642 55.803 0.024 0.000 0.962 20 Q CB -0.033 28.719 28.738 0.024 0.000 1.676 20 Q HN 0.457 nan 8.270 nan 0.000 0.568 21 F N 4.039 123.893 119.950 -0.160 0.000 2.484 21 F HA 0.197 5.335 4.527 1.017 0.000 0.360 21 F C -2.042 173.511 175.800 -0.411 0.000 1.101 21 F CA -2.444 55.373 58.000 -0.305 0.000 1.251 21 F CB 0.852 39.833 39.000 -0.032 0.000 1.132 21 F HN 0.245 nan 8.300 nan 0.000 0.570 22 P HA 0.126 nan 4.420 nan 0.000 0.273 22 P C -0.647 176.000 177.300 -1.089 0.000 1.531 22 P CA -0.138 62.283 63.100 -1.132 0.000 1.027 22 P CB 1.244 32.102 31.700 -1.405 0.000 1.387 23 V N 7.139 126.835 119.914 -0.363 0.000 2.572 23 V HA 0.196 4.936 4.120 1.033 0.000 0.291 23 V C -1.783 174.248 176.094 -0.106 0.000 1.039 23 V CA -1.607 60.659 62.300 -0.056 0.000 1.055 23 V CB 0.732 32.678 31.823 0.205 0.000 0.969 23 V HN 0.449 nan 8.190 nan 0.000 0.482 24 P HA 0.378 nan 4.420 nan 0.000 0.312 24 P C -0.820 176.606 177.300 0.212 0.000 1.308 24 P CA -0.678 62.515 63.100 0.154 0.000 0.743 24 P CB 0.565 32.350 31.700 0.141 0.000 1.364 25 I N -0.546 120.158 120.570 0.222 0.000 2.471 25 I HA 0.099 4.889 4.170 1.033 0.000 0.286 25 I C -0.139 176.074 176.117 0.161 0.000 1.079 25 I CA 0.120 61.515 61.300 0.158 0.000 1.398 25 I CB 0.142 38.214 38.000 0.119 0.000 1.403 25 I HN -0.078 nan 8.210 nan 0.000 0.530 26 V N 7.164 127.189 119.914 0.186 0.000 2.370 26 V HA 0.346 5.086 4.120 1.033 0.000 0.283 26 V C 0.567 176.871 176.094 0.349 0.000 1.023 26 V CA -0.525 61.903 62.300 0.213 0.000 0.857 26 V CB 1.180 33.117 31.823 0.188 0.000 0.985 26 V HN 0.736 nan 8.190 nan 0.000 0.443 27 N N 2.020 120.889 118.700 0.282 0.000 2.407 27 N HA 0.102 5.462 4.740 1.033 0.000 0.182 27 N C 0.608 176.368 175.510 0.417 0.000 1.079 27 N CA 0.579 53.821 53.050 0.320 0.000 0.882 27 N CB 1.073 39.658 38.487 0.164 0.000 1.106 27 N HN 0.766 nan 8.380 nan 0.000 0.461 28 S N -0.870 114.966 115.700 0.227 0.000 2.819 28 S HA 0.452 5.542 4.470 1.033 0.000 0.299 28 S C 0.606 175.121 174.600 -0.141 0.000 1.192 28 S CA -0.619 57.667 58.200 0.143 0.000 0.847 28 S CB 2.558 65.823 63.200 0.109 0.000 1.224 28 S HN -0.113 nan 8.310 nan 0.000 0.537 29 R N 1.231 121.684 120.500 -0.078 0.000 2.115 29 R HA 0.114 5.074 4.340 1.033 0.000 0.230 29 R C 2.026 178.280 176.300 -0.076 0.000 1.111 29 R CA 2.054 58.083 56.100 -0.118 0.000 0.976 29 R CB -0.857 29.420 30.300 -0.039 0.000 0.870 29 R HN 0.748 nan 8.270 nan 0.000 0.445 30 K N -0.051 120.333 120.400 -0.028 0.000 2.113 30 K HA -0.180 4.760 4.320 1.033 0.000 0.208 30 K C 0.912 177.520 176.600 0.014 0.000 1.047 30 K CA 2.057 58.342 56.287 -0.003 0.000 0.928 30 K CB -0.108 32.396 32.500 0.007 0.000 0.716 30 K HN 0.220 nan 8.250 nan 0.000 0.446 31 D N 0.466 120.867 120.400 0.002 0.000 2.149 31 D HA -0.089 5.171 4.640 1.033 0.000 0.201 31 D C 1.943 178.265 176.300 0.038 0.000 0.972 31 D CA 0.872 54.901 54.000 0.048 0.000 0.835 31 D CB -0.119 40.709 40.800 0.046 0.000 0.966 31 D HN 0.267 nan 8.370 nan 0.000 0.476 32 I N 1.408 121.932 120.570 -0.076 0.000 2.208 32 I HA -0.256 4.534 4.170 1.033 0.000 0.245 32 I C 1.759 177.857 176.117 -0.031 0.000 1.097 32 I CA 1.151 62.400 61.300 -0.084 0.000 1.363 32 I CB -0.085 37.802 38.000 -0.188 0.000 1.051 32 I HN -0.110 nan 8.210 nan 0.000 0.413 33 D N -0.619 119.769 120.400 -0.021 0.000 2.144 33 D HA -0.219 5.041 4.640 1.033 0.000 0.200 33 D C 1.986 178.319 176.300 0.056 0.000 0.978 33 D CA 1.188 55.182 54.000 -0.010 0.000 0.833 33 D CB -0.446 40.348 40.800 -0.009 0.000 0.961 33 D HN 0.491 nan 8.370 nan 0.000 0.470 34 H N 0.799 119.872 119.070 0.005 0.000 2.389 34 H HA -0.078 5.096 4.556 1.030 0.000 0.299 34 H C 1.439 176.817 175.328 0.084 0.000 1.081 34 H CA 1.011 57.085 56.048 0.043 0.000 1.345 34 H CB 0.447 30.240 29.762 0.051 0.000 1.393 34 H HN -0.001 nan 8.280 nan 0.000 0.520 35 N N 1.000 119.722 118.700 0.037 0.000 2.043 35 N HA -0.142 5.218 4.740 1.033 0.000 0.193 35 N C 2.242 177.754 175.510 0.003 0.000 1.037 35 N CA 1.233 54.315 53.050 0.054 0.000 0.851 35 N CB -0.552 37.999 38.487 0.107 0.000 1.027 35 N HN 0.400 nan 8.380 nan 0.000 0.422 36 I N 1.392 121.953 120.570 -0.015 0.000 2.151 36 I HA -0.248 4.542 4.170 1.033 0.000 0.243 36 I C 1.991 178.089 176.117 -0.031 0.000 1.080 36 I CA 1.306 62.583 61.300 -0.038 0.000 1.339 36 I CB -0.146 37.734 38.000 -0.201 0.000 1.039 36 I HN 0.077 nan 8.210 nan 0.000 0.409 37 E N -0.110 120.067 120.200 -0.038 0.000 2.208 37 E HA -0.140 4.830 4.350 1.033 0.000 0.193 37 E C 2.260 178.867 176.600 0.012 0.000 0.988 37 E CA 1.010 57.405 56.400 -0.008 0.000 0.828 37 E CB -0.284 29.428 29.700 0.019 0.000 0.763 37 E HN 0.353 nan 8.360 nan 0.000 0.478 38 S N 0.414 116.103 115.700 -0.018 0.000 2.368 38 S HA -0.050 5.040 4.470 1.033 0.000 0.224 38 S C 2.049 176.765 174.600 0.194 0.000 1.029 38 S CA 0.481 58.741 58.200 0.101 0.000 0.988 38 S CB -0.095 63.179 63.200 0.124 0.000 0.838 38 S HN 0.154 nan 8.310 nan 0.000 0.462 39 I N 1.120 121.675 120.570 -0.025 0.000 2.226 39 I HA -0.156 4.634 4.170 1.033 0.000 0.245 39 I C 2.118 178.113 176.117 -0.203 0.000 1.100 39 I CA 1.191 62.249 61.300 -0.404 0.000 1.374 39 I CB -0.311 37.203 38.000 -0.810 0.000 1.057 39 I HN 0.332 nan 8.210 nan 0.000 0.413 40 I N 0.239 120.776 120.570 -0.054 0.000 2.252 40 I HA -0.262 4.528 4.170 1.033 0.000 0.245 40 I C 2.702 178.845 176.117 0.044 0.000 1.102 40 I CA 1.299 62.584 61.300 -0.026 0.000 1.385 40 I CB -0.370 37.645 38.000 0.024 0.000 1.064 40 I HN 0.134 nan 8.210 nan 0.000 0.414 41 R N 0.067 120.648 120.500 0.134 0.000 2.096 41 R HA -0.121 4.839 4.340 1.033 0.000 0.235 41 R C 2.281 178.702 176.300 0.203 0.000 1.127 41 R CA 1.933 58.144 56.100 0.185 0.000 0.968 41 R CB -0.573 29.811 30.300 0.139 0.000 0.861 41 R HN 0.364 nan 8.270 nan 0.000 0.440 42 T N 1.588 116.301 114.554 0.265 0.000 2.821 42 T HA -0.099 4.871 4.350 1.033 0.000 0.267 42 T C 1.759 176.673 174.700 0.357 0.000 1.046 42 T CA 0.751 63.073 62.100 0.369 0.000 1.139 42 T CB -0.144 69.129 68.868 0.676 0.000 0.871 42 T HN 0.077 nan 8.240 nan 0.000 0.454 43 L N 0.833 122.264 121.223 0.347 0.000 2.017 43 L HA -0.128 4.832 4.340 1.033 0.000 0.208 43 L C 2.473 179.409 176.870 0.109 0.000 1.073 43 L CA 1.835 56.822 54.840 0.245 0.000 0.745 43 L CB -0.515 41.636 42.059 0.154 0.000 0.894 43 L HN 0.291 nan 8.230 nan 0.000 0.432 44 H N -0.804 118.374 119.070 0.179 0.000 2.423 44 H HA 0.062 5.239 4.556 1.035 0.000 0.297 44 H C 2.117 177.509 175.328 0.107 0.000 1.075 44 H CA 1.216 57.337 56.048 0.122 0.000 1.342 44 H CB -0.303 29.513 29.762 0.091 0.000 1.395 44 H HN 0.514 nan 8.280 nan 0.000 0.530 45 A N 0.344 123.298 122.820 0.224 0.000 1.930 45 A HA -0.084 4.856 4.320 1.033 0.000 0.215 45 A C 2.546 180.217 177.584 0.145 0.000 1.176 45 A CA 1.510 53.635 52.037 0.147 0.000 0.632 45 A CB -0.613 18.450 19.000 0.105 0.000 0.819 45 A HN 0.346 nan 8.150 nan 0.000 0.445 46 T N 0.155 114.821 114.554 0.187 0.000 2.746 46 T HA -0.152 4.818 4.350 1.033 0.000 0.267 46 T C 2.048 176.900 174.700 0.254 0.000 1.039 46 T CA 1.841 64.084 62.100 0.239 0.000 1.142 46 T CB -0.175 68.801 68.868 0.180 0.000 0.866 46 T HN 0.468 nan 8.240 nan 0.000 0.444 47 K N 1.891 122.405 120.400 0.190 0.000 2.097 47 K HA 0.106 5.045 4.320 1.033 0.000 0.206 47 K C 2.236 178.917 176.600 0.134 0.000 1.049 47 K CA 1.408 57.796 56.287 0.167 0.000 0.933 47 K CB -0.820 31.776 32.500 0.159 0.000 0.717 47 K HN 0.266 nan 8.250 nan 0.000 0.442 48 A N -0.087 122.800 122.820 0.113 0.000 1.877 48 A HA -0.019 4.921 4.320 1.033 0.000 0.216 48 A C 2.439 180.026 177.584 0.005 0.000 1.186 48 A CA 1.899 53.971 52.037 0.058 0.000 0.620 48 A CB -1.322 17.708 19.000 0.050 0.000 0.822 48 A HN 0.471 nan 8.150 nan 0.000 0.443 49 G N -2.004 106.781 108.800 -0.025 0.000 2.403 49 G HA2 0.035 4.615 3.960 1.033 0.000 0.216 49 G HA3 0.035 4.615 3.960 1.033 0.000 0.216 49 G C 0.361 175.037 174.900 -0.374 0.000 1.154 49 G CA 0.658 45.625 45.100 -0.223 0.000 0.784 49 G HN 0.509 nan 8.290 nan 0.000 0.538 50 Y N 0.872 121.189 120.300 0.027 0.000 2.919 50 Y HA 0.324 5.494 4.550 1.033 0.000 0.341 50 Y C -1.512 174.405 175.900 0.029 0.000 1.045 50 Y CA -2.444 55.670 58.100 0.023 0.000 1.218 50 Y CB 1.896 40.366 38.460 0.017 0.000 1.137 50 Y HN 0.025 nan 8.280 nan 0.000 0.577 51 P HA -0.155 nan 4.420 nan 0.000 0.221 51 P C 1.446 178.805 177.300 0.099 0.000 1.145 51 P CA 1.517 64.672 63.100 0.092 0.000 0.795 51 P CB 0.342 32.075 31.700 0.055 0.000 0.775 52 G N -0.196 108.672 108.800 0.113 0.000 2.813 52 G HA2 0.001 4.581 3.960 1.033 0.000 0.209 52 G HA3 0.001 4.581 3.960 1.033 0.000 0.209 52 G C 0.449 175.404 174.900 0.093 0.000 1.150 52 G CA -0.096 45.059 45.100 0.091 0.000 0.785 52 G HN 0.276 nan 8.290 nan 0.000 0.535 53 V N 0.552 120.533 119.914 0.111 0.000 2.655 53 V HA 0.195 4.935 4.120 1.033 0.000 0.300 53 V C 0.696 176.851 176.094 0.102 0.000 1.044 53 V CA 0.510 62.860 62.300 0.082 0.000 1.095 53 V CB 1.204 33.060 31.823 0.055 0.000 0.952 53 V HN 0.510 nan 8.190 nan 0.000 0.485 54 E N 4.401 124.677 120.200 0.128 0.000 2.508 54 E HA 0.233 5.203 4.350 1.033 0.000 0.217 54 E C -0.752 175.937 176.600 0.148 0.000 0.896 54 E CA -0.256 56.233 56.400 0.147 0.000 1.118 54 E CB 1.175 30.950 29.700 0.125 0.000 1.133 54 E HN 0.451 nan 8.360 nan 0.000 0.526 55 L N 1.697 122.988 121.223 0.114 0.000 2.404 55 L HA 0.478 5.437 4.340 1.033 0.000 0.272 55 L C -1.575 175.284 176.870 -0.019 0.000 0.980 55 L CA -0.492 54.379 54.840 0.053 0.000 0.836 55 L CB 1.342 43.434 42.059 0.055 0.000 1.238 55 L HN -0.099 nan 8.230 nan 0.000 0.408 56 I N 6.232 126.755 120.570 -0.077 0.000 2.389 56 I HA 0.471 5.261 4.170 1.033 0.000 0.288 56 I C -0.686 175.231 176.117 -0.333 0.000 0.999 56 I CA -0.399 60.781 61.300 -0.199 0.000 1.129 56 I CB 1.748 39.659 38.000 -0.148 0.000 1.288 56 I HN 0.463 nan 8.210 nan 0.000 0.444 57 I N 6.057 126.378 120.570 -0.416 0.000 2.406 57 I HA 0.409 5.198 4.170 1.033 0.000 0.290 57 I C -0.872 174.928 176.117 -0.528 0.000 0.999 57 I CA -0.388 60.683 61.300 -0.382 0.000 1.124 57 I CB 1.283 39.151 38.000 -0.219 0.000 1.289 57 I HN 0.304 nan 8.210 nan 0.000 0.441 58 F N 6.675 126.441 119.950 -0.307 0.000 2.450 58 F HA 0.554 5.699 4.527 1.030 0.000 0.332 58 F C -2.115 173.588 175.800 -0.162 0.000 1.093 58 F CA -2.212 55.641 58.000 -0.245 0.000 1.003 58 F CB 1.152 39.935 39.000 -0.361 0.000 1.151 58 F HN 0.212 nan 8.300 nan 0.000 0.474 59 P HA 0.052 nan 4.420 nan 0.000 0.275 59 P C -0.754 176.582 177.300 0.060 0.000 1.266 59 P CA -0.638 62.509 63.100 0.079 0.000 0.793 59 P CB 0.491 32.263 31.700 0.119 0.000 1.074 60 E N 0.199 120.421 120.200 0.036 0.000 2.392 60 E HA -0.069 4.901 4.350 1.033 0.000 0.264 60 E C -0.465 176.165 176.600 0.050 0.000 1.024 60 E CA -0.032 56.325 56.400 -0.071 0.000 0.903 60 E CB -0.138 29.472 29.700 -0.149 0.000 0.963 60 E HN 0.394 nan 8.360 nan 0.000 0.432 61 Y N 0.724 121.076 120.300 0.087 0.000 4.798 61 Y HA -0.314 5.061 4.550 1.375 0.000 0.237 61 Y C 1.676 177.651 175.900 0.124 0.000 1.017 61 Y CA 1.042 59.215 58.100 0.123 0.000 2.010 61 Y CB -2.510 36.048 38.460 0.164 0.000 1.582 61 Y HN 0.604 nan 8.280 nan 0.000 0.621 62 S N -2.840 112.975 115.700 0.192 0.000 2.453 62 S HA -0.117 4.973 4.470 1.033 0.000 0.231 62 S C 1.704 176.342 174.600 0.064 0.000 1.005 62 S CA 1.349 59.629 58.200 0.134 0.000 0.949 62 S CB -0.186 62.964 63.200 -0.084 0.000 0.774 62 S HN 0.513 nan 8.310 nan 0.000 0.510 63 T N 1.813 116.411 114.554 0.073 0.000 2.894 63 T HA 0.108 5.078 4.350 1.033 0.000 0.258 63 T C 1.517 176.279 174.700 0.104 0.000 1.043 63 T CA 1.045 63.192 62.100 0.079 0.000 1.141 63 T CB -0.147 68.784 68.868 0.105 0.000 0.873 63 T HN 0.511 nan 8.240 nan 0.000 0.449 64 Q N -0.374 119.529 119.800 0.171 0.000 2.164 64 Q HA 0.447 5.407 4.340 1.033 0.000 0.226 64 Q C 0.966 177.138 176.000 0.285 0.000 0.813 64 Q CA 0.016 55.926 55.803 0.178 0.000 0.978 64 Q CB 1.469 30.341 28.738 0.223 0.000 1.149 64 Q HN 0.488 nan 8.270 nan 0.000 0.489 65 G N 1.193 110.171 108.800 0.297 0.000 2.645 65 G HA2 -0.272 4.308 3.960 1.033 0.000 0.246 65 G HA3 -0.272 4.308 3.960 1.033 0.000 0.246 65 G C -0.510 174.499 174.900 0.181 0.000 1.322 65 G CA -0.383 44.861 45.100 0.239 0.000 0.898 65 G HN 0.157 nan 8.290 nan 0.000 0.573 66 L N 0.663 121.878 121.223 -0.014 0.000 2.913 66 L HA 0.373 5.333 4.340 1.033 0.000 0.283 66 L C 0.353 176.993 176.870 -0.383 0.000 1.336 66 L CA -0.413 54.252 54.840 -0.292 0.000 0.815 66 L CB 1.068 42.781 42.059 -0.578 0.000 1.188 66 L HN 0.558 nan 8.230 nan 0.000 0.551 67 N N 0.955 119.554 118.700 -0.168 0.000 2.421 67 N HA 0.002 5.362 4.740 1.033 0.000 0.260 67 N C 1.330 176.443 175.510 -0.663 0.000 1.173 67 N CA 0.426 53.314 53.050 -0.270 0.000 0.960 67 N CB 1.069 39.534 38.487 -0.037 0.000 1.273 67 N HN 0.472 nan 8.380 nan 0.000 0.497 68 T N 0.103 114.115 114.554 -0.904 0.000 3.051 68 T HA -0.044 4.926 4.350 1.033 0.000 0.269 68 T C 1.498 175.858 174.700 -0.565 0.000 1.127 68 T CA 0.907 62.275 62.100 -1.220 0.000 1.107 68 T CB 0.059 68.451 68.868 -0.793 0.000 0.898 68 T HN 0.355 nan 8.240 nan 0.000 0.517 69 A N 0.998 123.593 122.820 -0.375 0.000 2.081 69 A HA 0.248 5.188 4.320 1.033 0.000 0.214 69 A C 2.291 179.758 177.584 -0.195 0.000 1.158 69 A CA 0.251 52.165 52.037 -0.206 0.000 0.724 69 A CB 0.046 18.945 19.000 -0.168 0.000 0.826 69 A HN 0.336 nan 8.150 nan 0.000 0.463 70 K N -1.248 118.948 120.400 -0.340 0.000 2.474 70 K HA 0.030 4.970 4.320 1.033 0.000 0.204 70 K C 1.392 177.706 176.600 -0.477 0.000 1.220 70 K CA 0.449 56.384 56.287 -0.587 0.000 0.966 70 K CB -0.050 31.725 32.500 -1.208 0.000 1.049 70 K HN 0.770 nan 8.250 nan 0.000 0.554 71 W N 1.375 122.481 121.300 -0.324 0.000 2.721 71 W HA 0.034 4.697 4.660 0.006 0.000 0.245 71 W C 0.772 177.380 176.519 0.149 0.000 1.276 71 W CA 0.129 57.519 57.345 0.076 0.000 1.342 71 W CB -1.237 28.381 29.460 0.264 0.000 1.135 71 W HN -0.120 nan 8.180 nan 0.000 0.654 72 L N 1.744 123.146 121.223 0.298 0.000 2.585 72 L HA 0.126 5.086 4.340 1.033 0.000 0.226 72 L C 1.431 178.358 176.870 0.095 0.000 1.113 72 L CA 0.342 55.227 54.840 0.076 0.000 0.876 72 L CB -0.425 41.636 42.059 0.004 0.000 1.072 72 L HN -0.085 nan 8.230 nan 0.000 0.468 73 S N -1.472 114.300 115.700 0.120 0.000 2.610 73 S HA 0.153 5.242 4.470 1.033 0.000 0.273 73 S C 1.058 175.765 174.600 0.177 0.000 1.274 73 S CA -0.772 57.495 58.200 0.111 0.000 1.023 73 S CB 1.305 64.544 63.200 0.065 0.000 0.962 73 S HN 0.049 nan 8.310 nan 0.000 0.523 74 E N 1.351 121.629 120.200 0.131 0.000 2.130 74 E HA -0.235 4.735 4.350 1.033 0.000 0.196 74 E C 1.715 178.411 176.600 0.161 0.000 0.998 74 E CA 1.617 58.090 56.400 0.121 0.000 0.806 74 E CB -0.374 29.373 29.700 0.079 0.000 0.738 74 E HN 0.961 nan 8.360 nan 0.000 0.459 75 E N -0.490 119.839 120.200 0.216 0.000 2.153 75 E HA -0.156 4.814 4.350 1.033 0.000 0.194 75 E C 1.090 177.861 176.600 0.285 0.000 0.988 75 E CA 0.668 57.215 56.400 0.246 0.000 0.811 75 E CB -0.022 29.865 29.700 0.312 0.000 0.746 75 E HN 0.137 nan 8.360 nan 0.000 0.466 76 F N 0.364 120.383 119.950 0.115 0.000 2.727 76 F HA 0.281 5.372 4.527 0.939 0.000 0.302 76 F C 0.379 176.272 175.800 0.155 0.000 1.097 76 F CA 0.166 58.259 58.000 0.156 0.000 1.330 76 F CB 0.379 39.514 39.000 0.225 0.000 1.084 76 F HN -0.097 nan 8.300 nan 0.000 0.578 77 L N 0.333 121.705 121.223 0.248 0.000 2.334 77 L HA 0.611 5.571 4.340 1.033 0.000 0.270 77 L C -0.489 176.430 176.870 0.081 0.000 1.018 77 L CA -0.779 54.159 54.840 0.163 0.000 0.811 77 L CB 2.058 44.204 42.059 0.145 0.000 1.271 77 L HN -0.209 nan 8.230 nan 0.000 0.443 78 L N -0.051 121.202 121.223 0.050 0.000 2.359 78 L HA 0.527 5.487 4.340 1.033 0.000 0.256 78 L C -1.328 175.548 176.870 0.009 0.000 1.026 78 L CA -0.989 53.859 54.840 0.013 0.000 0.828 78 L CB 2.454 44.507 42.059 -0.011 0.000 1.406 78 L HN 0.452 nan 8.230 nan 0.000 0.413 79 D N 0.817 121.213 120.400 -0.006 0.000 2.193 79 D HA 0.490 5.750 4.640 1.033 0.000 0.249 79 D C -0.850 175.442 176.300 -0.013 0.000 1.034 79 D CA -0.150 53.846 54.000 -0.005 0.000 0.902 79 D CB 2.701 43.495 40.800 -0.010 0.000 1.182 79 D HN 0.020 nan 8.370 nan 0.000 0.436 80 V N 3.644 123.553 119.914 -0.007 0.000 2.380 80 V HA 0.292 5.032 4.120 1.033 0.000 0.286 80 V C -2.089 173.998 176.094 -0.012 0.000 1.015 80 V CA -1.341 60.953 62.300 -0.010 0.000 0.834 80 V CB 1.488 33.307 31.823 -0.007 0.000 1.009 80 V HN 0.434 nan 8.190 nan 0.000 0.428 81 P HA 0.607 nan 4.420 nan 0.000 0.277 81 P C -0.031 177.251 177.300 -0.030 0.000 1.240 81 P CA 0.144 63.233 63.100 -0.020 0.000 0.798 81 P CB 2.112 33.801 31.700 -0.018 0.000 0.979 82 G N 0.774 109.546 108.800 -0.047 0.000 2.975 82 G HA2 0.364 4.944 3.960 1.033 0.000 0.291 82 G HA3 0.364 4.944 3.960 1.033 0.000 0.291 82 G C 0.462 175.311 174.900 -0.084 0.000 1.334 82 G CA -0.658 44.407 45.100 -0.058 0.000 0.843 82 G HN 0.460 nan 8.290 nan 0.000 0.548 83 K N -0.458 119.887 120.400 -0.091 0.000 2.217 83 K HA 0.059 4.999 4.320 1.033 0.000 0.202 83 K C 1.513 178.007 176.600 -0.176 0.000 1.051 83 K CA 1.673 57.894 56.287 -0.110 0.000 0.952 83 K CB 0.116 32.562 32.500 -0.089 0.000 0.736 83 K HN 0.319 nan 8.250 nan 0.000 0.453 84 E N 1.196 121.267 120.200 -0.215 0.000 2.122 84 E HA -0.089 4.881 4.350 1.033 0.000 0.190 84 E C 2.093 178.382 176.600 -0.519 0.000 0.977 84 E CA 1.772 57.947 56.400 -0.374 0.000 0.820 84 E CB -0.183 29.316 29.700 -0.335 0.000 0.770 84 E HN 0.583 nan 8.360 nan 0.000 0.462 85 T N -0.601 113.781 114.554 -0.287 0.000 2.833 85 T HA -0.105 4.865 4.350 1.033 0.000 0.269 85 T C 1.577 176.177 174.700 -0.167 0.000 1.054 85 T CA 0.875 62.869 62.100 -0.176 0.000 1.135 85 T CB -0.063 68.775 68.868 -0.051 0.000 0.869 85 T HN -0.082 nan 8.240 nan 0.000 0.466 86 E N 0.951 121.053 120.200 -0.164 0.000 2.285 86 E HA 0.157 5.127 4.350 1.033 0.000 0.194 86 E C 2.167 178.677 176.600 -0.150 0.000 0.997 86 E CA 0.299 56.627 56.400 -0.120 0.000 0.845 86 E CB -0.256 29.390 29.700 -0.091 0.000 0.782 86 E HN 0.549 nan 8.360 nan 0.000 0.491 87 L N -0.229 120.840 121.223 -0.256 0.000 2.056 87 L HA -0.176 4.784 4.340 1.033 0.000 0.207 87 L C 2.282 179.009 176.870 -0.238 0.000 1.078 87 L CA 0.961 55.641 54.840 -0.266 0.000 0.749 87 L CB -0.430 41.405 42.059 -0.372 0.000 0.901 87 L HN 0.110 nan 8.230 nan 0.000 0.433 88 Y N -0.099 119.988 120.300 -0.354 0.000 2.200 88 Y HA -0.172 4.992 4.550 1.024 0.000 0.290 88 Y C 2.626 178.362 175.900 -0.274 0.000 1.137 88 Y CA 0.591 58.355 58.100 -0.562 0.000 1.163 88 Y CB -1.180 36.563 38.460 -1.194 0.000 0.988 88 Y HN 0.117 nan 8.280 nan 0.000 0.518 89 A N 0.118 122.924 122.820 -0.023 0.000 1.902 89 A HA -0.233 4.707 4.320 1.033 0.000 0.217 89 A C 2.338 179.931 177.584 0.015 0.000 1.181 89 A CA 1.915 53.960 52.037 0.014 0.000 0.623 89 A CB -0.674 18.323 19.000 -0.005 0.000 0.818 89 A HN 0.404 nan 8.150 nan 0.000 0.443 90 K N -0.386 120.012 120.400 -0.004 0.000 2.097 90 K HA -0.107 4.833 4.320 1.033 0.000 0.206 90 K C 2.140 178.784 176.600 0.074 0.000 1.049 90 K CA 1.203 57.501 56.287 0.019 0.000 0.933 90 K CB -0.302 32.198 32.500 -0.001 0.000 0.717 90 K HN 0.390 nan 8.250 nan 0.000 0.442 91 A N 0.594 123.461 122.820 0.078 0.000 1.898 91 A HA -0.157 4.783 4.320 1.033 0.000 0.216 91 A C 2.384 180.036 177.584 0.114 0.000 1.181 91 A CA 1.558 53.664 52.037 0.116 0.000 0.620 91 A CB -0.883 18.097 19.000 -0.034 0.000 0.819 91 A HN 0.542 nan 8.150 nan 0.000 0.442 92 C N -0.827 118.534 119.300 0.101 0.000 2.435 92 C HA -0.019 5.060 4.460 1.033 0.000 0.279 92 C C 2.661 177.684 174.990 0.055 0.000 1.321 92 C CA 1.280 60.356 59.018 0.097 0.000 1.752 92 C CB -0.918 26.892 27.740 0.116 0.000 1.959 92 C HN 0.699 nan 8.230 nan 0.000 0.500 93 K N 0.922 121.351 120.400 0.049 0.000 2.062 93 K HA -0.120 4.820 4.320 1.033 0.000 0.205 93 K C 1.883 178.512 176.600 0.050 0.000 1.051 93 K CA 1.254 57.555 56.287 0.023 0.000 0.941 93 K CB -0.111 32.396 32.500 0.011 0.000 0.719 93 K HN 0.527 nan 8.250 nan 0.000 0.440 94 E N -0.395 119.865 120.200 0.099 0.000 2.150 94 E HA -0.125 4.845 4.350 1.033 0.000 0.193 94 E C 1.559 178.237 176.600 0.129 0.000 0.985 94 E CA 0.930 57.392 56.400 0.103 0.000 0.814 94 E CB 0.095 29.865 29.700 0.117 0.000 0.752 94 E HN 0.363 nan 8.360 nan 0.000 0.466 95 A N 0.567 123.506 122.820 0.200 0.000 2.195 95 A HA 0.018 4.958 4.320 1.033 0.000 0.210 95 A C 0.383 178.029 177.584 0.103 0.000 1.165 95 A CA -0.056 52.099 52.037 0.195 0.000 0.806 95 A CB 0.245 19.402 19.000 0.262 0.000 0.847 95 A HN -0.025 nan 8.150 nan 0.000 0.482 96 K N -0.650 119.786 120.400 0.059 0.000 3.244 96 K HA -0.129 4.811 4.320 1.033 0.000 0.270 96 K C -0.338 176.263 176.600 0.001 0.000 1.016 96 K CA 1.004 57.297 56.287 0.011 0.000 0.754 96 K CB -2.674 29.837 32.500 0.017 0.000 1.326 96 K HN 1.029 nan 8.250 nan 0.000 0.465 97 V N -3.304 116.605 119.914 -0.009 0.000 3.130 97 V HA 0.595 5.335 4.120 1.033 0.000 0.310 97 V C -0.048 176.007 176.094 -0.065 0.000 1.158 97 V CA -1.359 60.949 62.300 0.013 0.000 1.029 97 V CB 1.664 33.532 31.823 0.075 0.000 1.057 97 V HN 0.136 nan 8.190 nan 0.000 0.436 98 Y N 0.803 121.082 120.300 -0.036 0.000 2.319 98 Y HA 0.685 5.853 4.550 1.032 0.000 0.328 98 Y C 1.059 176.915 175.900 -0.073 0.000 1.133 98 Y CA 0.906 58.971 58.100 -0.058 0.000 1.265 98 Y CB 1.553 39.940 38.460 -0.121 0.000 1.218 98 Y HN 1.040 nan 8.280 nan 0.000 0.508 99 G N 1.895 110.729 108.800 0.055 0.000 2.617 99 G HA2 0.567 5.147 3.960 1.033 0.000 0.306 99 G HA3 0.567 5.147 3.960 1.033 0.000 0.306 99 G C -1.832 172.817 174.900 -0.418 0.000 1.360 99 G CA -0.677 44.299 45.100 -0.207 0.000 0.983 99 G HN 0.460 nan 8.290 nan 0.000 0.496 100 V N 1.856 121.371 119.914 -0.664 0.000 2.459 100 V HA 0.698 5.438 4.120 1.033 0.000 0.295 100 V C -0.791 174.832 176.094 -0.786 0.000 1.029 100 V CA -0.511 61.492 62.300 -0.494 0.000 0.874 100 V CB 0.764 32.437 31.823 -0.250 0.000 0.985 100 V HN 0.584 nan 8.190 nan 0.000 0.438 101 F N 1.471 121.365 119.950 -0.093 0.000 2.620 101 F HA 0.692 5.834 4.527 1.025 0.000 0.320 101 F C 0.253 175.978 175.800 -0.124 0.000 1.069 101 F CA -0.757 57.116 58.000 -0.211 0.000 0.953 101 F CB 2.242 40.966 39.000 -0.460 0.000 1.322 101 F HN 0.379 nan 8.300 nan 0.000 0.479 102 S N 1.668 117.411 115.700 0.071 0.000 2.519 102 S HA 0.857 5.947 4.470 1.033 0.000 0.309 102 S C -1.217 173.394 174.600 0.018 0.000 1.100 102 S CA -0.289 57.911 58.200 0.001 0.000 1.059 102 S CB 0.416 63.584 63.200 -0.054 0.000 1.008 102 S HN 0.513 nan 8.310 nan 0.000 0.478 103 I N 4.612 125.166 120.570 -0.026 0.000 2.548 103 I HA 0.321 5.111 4.170 1.033 0.000 0.287 103 I C -0.671 175.375 176.117 -0.117 0.000 1.103 103 I CA -0.553 60.734 61.300 -0.021 0.000 1.049 103 I CB 2.098 40.114 38.000 0.027 0.000 1.232 103 I HN 0.503 nan 8.210 nan 0.000 0.429 104 M N 5.533 125.055 119.600 -0.131 0.000 2.266 104 M HA 0.194 5.294 4.480 1.033 0.000 0.340 104 M C 0.113 176.366 176.300 -0.078 0.000 1.486 104 M CA 0.282 55.431 55.300 -0.252 0.000 1.209 104 M CB -0.299 32.164 32.600 -0.228 0.000 1.714 104 M HN 0.501 nan 8.290 nan 0.000 0.459 105 E N 3.388 123.550 120.200 -0.063 0.000 2.200 105 E HA 0.189 5.159 4.350 1.033 0.000 0.283 105 E C -0.325 176.314 176.600 0.064 0.000 1.015 105 E CA -0.598 55.818 56.400 0.026 0.000 0.819 105 E CB 1.282 31.013 29.700 0.052 0.000 1.081 105 E HN 0.516 nan 8.360 nan 0.000 0.397 106 R N 4.475 125.005 120.500 0.051 0.000 2.458 106 R HA -0.028 4.932 4.340 1.033 0.000 0.303 106 R C -0.125 176.192 176.300 0.029 0.000 1.013 106 R CA -0.254 55.864 56.100 0.031 0.000 1.026 106 R CB 0.276 30.593 30.300 0.027 0.000 0.948 106 R HN 0.457 nan 8.270 nan 0.000 0.417 107 N N 5.385 124.058 118.700 -0.044 0.000 2.452 107 N HA 0.019 5.379 4.740 1.033 0.000 0.266 107 N C -1.830 173.656 175.510 -0.040 0.000 1.209 107 N CA -1.565 51.444 53.050 -0.069 0.000 0.929 107 N CB 1.434 39.725 38.487 -0.327 0.000 1.063 107 N HN 0.459 nan 8.380 nan 0.000 0.472 108 P HA -0.097 nan 4.420 nan 0.000 0.218 108 P C -0.229 177.050 177.300 -0.036 0.000 1.148 108 P CA 1.045 64.140 63.100 -0.008 0.000 0.822 108 P CB 0.141 31.846 31.700 0.008 0.000 0.784 109 D N -0.769 119.594 120.400 -0.062 0.000 2.336 109 D HA 0.032 5.292 4.640 1.033 0.000 0.249 109 D C 1.040 177.268 176.300 -0.121 0.000 1.213 109 D CA 0.114 54.058 54.000 -0.093 0.000 0.870 109 D CB 0.452 41.177 40.800 -0.125 0.000 1.076 109 D HN -0.006 nan 8.370 nan 0.000 0.483 110 S N 3.084 118.734 115.700 -0.085 0.000 2.515 110 S HA -0.093 4.997 4.470 1.033 0.000 0.231 110 S C 1.147 175.693 174.600 -0.090 0.000 0.987 110 S CA 0.126 58.278 58.200 -0.080 0.000 0.936 110 S CB -0.013 63.159 63.200 -0.047 0.000 0.766 110 S HN 0.391 nan 8.310 nan 0.000 0.528 111 N N 1.606 120.249 118.700 -0.096 0.000 2.398 111 N HA 0.217 5.577 4.740 1.033 0.000 0.188 111 N C -0.330 175.102 175.510 -0.131 0.000 1.122 111 N CA 0.388 53.388 53.050 -0.084 0.000 0.866 111 N CB 0.168 38.623 38.487 -0.055 0.000 0.970 111 N HN 0.592 nan 8.380 nan 0.000 0.462 112 K N 0.481 120.745 120.400 -0.226 0.000 2.375 112 K HA 0.311 5.251 4.320 1.033 0.000 0.249 112 K C -0.570 175.810 176.600 -0.368 0.000 0.942 112 K CA -0.841 55.223 56.287 -0.371 0.000 0.806 112 K CB 1.517 33.585 32.500 -0.720 0.000 1.227 112 K HN -0.149 nan 8.250 nan 0.000 0.430 113 N N 2.863 121.364 118.700 -0.332 0.000 2.416 113 N HA 0.102 5.462 4.740 1.033 0.000 0.246 113 N C -2.327 172.974 175.510 -0.348 0.000 1.260 113 N CA -1.175 51.669 53.050 -0.343 0.000 0.897 113 N CB 0.052 38.306 38.487 -0.389 0.000 1.110 113 N HN 0.339 nan 8.380 nan 0.000 0.439 114 P HA 0.033 nan 4.420 nan 0.000 0.271 114 P C -0.809 176.444 177.300 -0.079 0.000 1.233 114 P CA 0.292 63.327 63.100 -0.109 0.000 0.789 114 P CB 0.334 32.117 31.700 0.139 0.000 0.951 115 Y N -0.678 119.645 120.300 0.040 0.000 2.387 115 Y HA 0.274 5.441 4.550 1.029 0.000 0.330 115 Y C 1.285 176.988 175.900 -0.329 0.000 1.133 115 Y CA -0.426 57.640 58.100 -0.057 0.000 1.152 115 Y CB 0.657 39.060 38.460 -0.096 0.000 1.215 115 Y HN 0.271 nan 8.280 nan 0.000 0.466 116 N N 1.677 120.205 118.700 -0.288 0.000 2.437 116 N HA 0.167 5.527 4.740 1.033 0.000 0.243 116 N C -1.345 173.971 175.510 -0.324 0.000 1.041 116 N CA 0.113 52.797 53.050 -0.611 0.000 0.940 116 N CB 0.530 38.550 38.487 -0.777 0.000 1.133 116 N HN 0.655 nan 8.380 nan 0.000 0.506 117 T N 1.734 116.129 114.554 -0.265 0.000 2.829 117 T HA 0.679 5.649 4.350 1.033 0.000 0.280 117 T C -0.416 174.232 174.700 -0.087 0.000 0.999 117 T CA -0.603 61.399 62.100 -0.163 0.000 0.983 117 T CB 1.541 70.342 68.868 -0.112 0.000 0.968 117 T HN 0.526 nan 8.240 nan 0.000 0.446 118 A N 3.222 126.042 122.820 -0.001 0.000 2.337 118 A HA 0.922 5.862 4.320 1.033 0.000 0.329 118 A C -0.372 177.259 177.584 0.078 0.000 1.146 118 A CA -0.902 51.168 52.037 0.055 0.000 0.800 118 A CB 0.417 19.479 19.000 0.104 0.000 1.220 118 A HN 0.935 nan 8.150 nan 0.000 0.472 119 I N -1.005 119.617 120.570 0.085 0.000 2.828 119 I HA 0.759 5.549 4.170 1.033 0.000 0.302 119 I C -1.125 175.053 176.117 0.101 0.000 1.101 119 I CA -0.992 60.370 61.300 0.102 0.000 1.031 119 I CB 2.099 40.175 38.000 0.126 0.000 1.231 119 I HN 0.443 nan 8.210 nan 0.000 0.427 120 I N 4.920 125.545 120.570 0.091 0.000 2.465 120 I HA 0.511 5.300 4.170 1.033 0.000 0.291 120 I C -0.726 175.465 176.117 0.124 0.000 1.014 120 I CA -0.540 60.811 61.300 0.086 0.000 1.093 120 I CB 2.097 40.131 38.000 0.057 0.000 1.267 120 I HN 0.446 nan 8.210 nan 0.000 0.431 121 I N 4.782 125.442 120.570 0.150 0.000 2.465 121 I HA 0.289 5.079 4.170 1.033 0.000 0.291 121 I C -0.581 175.546 176.117 0.017 0.000 1.014 121 I CA -0.811 60.560 61.300 0.117 0.000 1.093 121 I CB 1.805 39.919 38.000 0.190 0.000 1.267 121 I HN 0.563 nan 8.210 nan 0.000 0.431 122 D N 6.294 126.626 120.400 -0.114 0.000 2.411 122 D HA 0.245 5.505 4.640 1.033 0.000 0.251 122 D C -2.243 173.791 176.300 -0.443 0.000 1.201 122 D CA -2.243 51.451 54.000 -0.511 0.000 0.996 122 D CB 0.319 40.883 40.800 -0.393 0.000 1.101 122 D HN 0.156 nan 8.370 nan 0.000 0.504 123 P HA -0.045 nan 4.420 nan 0.000 0.236 123 P C 0.351 177.556 177.300 -0.158 0.000 1.172 123 P CA 0.995 63.913 63.100 -0.304 0.000 0.759 123 P CB 0.149 31.673 31.700 -0.294 0.000 0.843 124 Q N -1.795 117.914 119.800 -0.152 0.000 2.247 124 Q HA 0.370 5.330 4.340 1.033 0.000 0.211 124 Q C 1.285 177.254 176.000 -0.052 0.000 0.861 124 Q CA 0.514 56.269 55.803 -0.081 0.000 0.949 124 Q CB -0.251 28.444 28.738 -0.072 0.000 1.115 124 Q HN 0.146 nan 8.270 nan 0.000 0.507 125 G N 0.159 108.928 108.800 -0.052 0.000 2.132 125 G HA2 -0.209 4.371 3.960 1.033 0.000 0.234 125 G HA3 -0.209 4.371 3.960 1.033 0.000 0.234 125 G C -0.380 174.512 174.900 -0.014 0.000 0.989 125 G CA -0.248 44.841 45.100 -0.018 0.000 0.676 125 G HN 0.185 nan 8.290 nan 0.000 0.522 126 E N 0.192 120.376 120.200 -0.027 0.000 2.174 126 E HA 0.409 5.379 4.350 1.033 0.000 0.282 126 E C 0.746 177.352 176.600 0.010 0.000 0.992 126 E CA -0.682 55.711 56.400 -0.012 0.000 0.803 126 E CB 1.327 31.015 29.700 -0.020 0.000 1.090 126 E HN 0.413 nan 8.360 nan 0.000 0.396 127 I N 4.703 125.287 120.570 0.024 0.000 2.505 127 I HA -0.027 4.762 4.170 1.033 0.000 0.287 127 I C 1.581 177.720 176.117 0.037 0.000 1.104 127 I CA 0.327 61.654 61.300 0.044 0.000 1.387 127 I CB 0.162 38.187 38.000 0.042 0.000 1.404 127 I HN 0.523 nan 8.210 nan 0.000 0.528 128 I N 4.500 125.100 120.570 0.051 0.000 4.057 128 I HA 0.391 5.181 4.170 1.033 0.000 0.334 128 I C 0.031 176.175 176.117 0.046 0.000 1.308 128 I CA 0.125 61.454 61.300 0.048 0.000 1.125 128 I CB 0.614 38.655 38.000 0.067 0.000 1.034 128 I HN 0.410 nan 8.210 nan 0.000 0.401 129 L N 1.546 122.801 121.223 0.052 0.000 2.505 129 L HA 0.561 5.521 4.340 1.033 0.000 0.259 129 L C -1.476 175.430 176.870 0.059 0.000 0.952 129 L CA -0.474 54.396 54.840 0.051 0.000 0.840 129 L CB 2.206 44.292 42.059 0.046 0.000 1.358 129 L HN 0.068 nan 8.230 nan 0.000 0.409 130 K N 3.297 123.733 120.400 0.060 0.000 2.507 130 K HA 0.428 5.368 4.320 1.033 0.000 0.251 130 K C -2.308 174.351 176.600 0.098 0.000 0.943 130 K CA -0.578 55.743 56.287 0.056 0.000 0.794 130 K CB 1.908 34.414 32.500 0.011 0.000 1.188 130 K HN 0.568 nan 8.250 nan 0.000 0.428 131 Y N 2.924 123.194 120.300 -0.050 0.000 2.457 131 Y HA 0.464 5.633 4.550 1.032 0.000 0.343 131 Y C -1.457 174.390 175.900 -0.088 0.000 0.994 131 Y CA -0.784 57.281 58.100 -0.058 0.000 1.031 131 Y CB 1.664 40.108 38.460 -0.027 0.000 1.246 131 Y HN 0.537 nan 8.280 nan 0.000 0.449 132 R N 4.867 124.852 120.500 -0.859 0.000 2.310 132 R HA 0.270 5.230 4.340 1.033 0.000 0.324 132 R C -0.763 174.941 176.300 -0.993 0.000 0.955 132 R CA -1.078 54.570 56.100 -0.754 0.000 0.830 132 R CB 1.336 31.261 30.300 -0.624 0.000 1.154 132 R HN 0.640 nan 8.270 nan 0.000 0.458 133 K N 3.606 123.609 120.400 -0.663 0.000 2.362 133 K HA -0.161 4.779 4.320 1.033 0.000 0.261 133 K C 0.628 177.121 176.600 -0.179 0.000 1.195 133 K CA 0.237 56.353 56.287 -0.284 0.000 1.233 133 K CB 0.294 32.765 32.500 -0.049 0.000 0.795 133 K HN 0.610 nan 8.250 nan 0.000 0.498 134 L N 4.330 125.475 121.223 -0.130 0.000 2.217 134 L HA -0.040 4.920 4.340 1.033 0.000 0.211 134 L C 0.261 176.835 176.870 -0.493 0.000 1.107 134 L CA 0.712 55.361 54.840 -0.318 0.000 0.783 134 L CB -0.023 41.816 42.059 -0.366 0.000 0.919 134 L HN 0.500 nan 8.230 nan 0.000 0.442 135 F N -0.228 119.834 119.950 0.187 0.000 2.564 135 F HA 0.384 5.529 4.527 1.029 0.000 0.368 135 F C -2.361 173.653 175.800 0.357 0.000 1.127 135 F CA -2.590 55.571 58.000 0.269 0.000 1.170 135 F CB 0.337 39.526 39.000 0.315 0.000 1.397 135 F HN -0.286 nan 8.300 nan 0.000 0.493 136 P HA -0.112 nan 4.420 nan 0.000 0.271 136 P C -0.452 176.988 177.300 0.233 0.000 1.218 136 P CA -0.177 63.120 63.100 0.328 0.000 0.780 136 P CB 0.565 32.415 31.700 0.251 0.000 0.901 137 W N 4.877 126.175 121.300 -0.004 0.000 2.351 137 W HA 0.097 5.359 4.660 1.003 0.000 0.421 137 W C -0.485 175.946 176.519 -0.147 0.000 1.000 137 W CA -0.137 57.036 57.345 -0.287 0.000 1.610 137 W CB -1.194 28.208 29.460 -0.097 0.000 1.700 137 W HN 0.269 nan 8.180 nan 0.000 0.351 138 N N 5.734 124.342 118.700 -0.154 0.000 2.508 138 N HA 0.255 5.615 4.740 1.033 0.000 0.285 138 N C -1.382 173.998 175.510 -0.217 0.000 1.144 138 N CA -1.041 51.929 53.050 -0.134 0.000 0.978 138 N CB 0.855 39.328 38.487 -0.023 0.000 1.180 138 N HN 0.243 nan 8.380 nan 0.000 0.484 139 P HA 0.207 nan 4.420 nan 0.000 0.255 139 P C 1.116 178.393 177.300 -0.037 0.000 1.248 139 P CA 0.153 63.259 63.100 0.010 0.000 0.807 139 P CB 0.511 32.306 31.700 0.159 0.000 1.150 140 I N -0.001 120.344 120.570 -0.377 0.000 2.546 140 I HA -0.025 4.765 4.170 1.033 0.000 0.255 140 I C 0.415 176.564 176.117 0.055 0.000 1.163 140 I CA 0.682 61.650 61.300 -0.554 0.000 1.457 140 I CB 0.296 37.778 38.000 -0.863 0.000 1.092 140 I HN -0.079 nan 8.210 nan 0.000 0.434 141 E N 1.929 122.147 120.200 0.030 0.000 2.197 141 E HA 0.186 5.156 4.350 1.033 0.000 0.281 141 E C -1.905 174.463 176.600 -0.387 0.000 0.995 141 E CA -1.759 54.607 56.400 -0.057 0.000 0.808 141 E CB 1.065 30.899 29.700 0.222 0.000 1.093 141 E HN 0.123 nan 8.360 nan 0.000 0.394 142 P HA 0.055 nan 4.420 nan 0.000 0.268 142 P C -0.780 176.100 177.300 -0.699 0.000 1.329 142 P CA -0.212 62.365 63.100 -0.872 0.000 0.899 142 P CB 0.074 31.114 31.700 -1.099 0.000 1.378 143 W N 0.019 121.142 121.300 -0.294 0.000 2.158 143 W HA 0.211 5.341 4.660 0.782 0.000 0.339 143 W C 0.637 177.069 176.519 -0.144 0.000 1.294 143 W CA -0.759 56.451 57.345 -0.226 0.000 1.231 143 W CB -0.101 29.268 29.460 -0.153 0.000 1.143 143 W HN -0.057 nan 8.180 nan 0.000 0.571 144 Y N 5.078 125.357 120.300 -0.036 0.000 2.377 144 Y HA 0.160 5.326 4.550 1.027 0.000 0.330 144 Y C -1.465 174.482 175.900 0.078 0.000 1.108 144 Y CA -2.442 55.598 58.100 -0.099 0.000 1.308 144 Y CB 0.296 38.536 38.460 -0.367 0.000 1.216 144 Y HN 0.104 nan 8.280 nan 0.000 0.518 145 P HA 0.009 nan 4.420 nan 0.000 0.263 145 P C 0.107 177.478 177.300 0.118 0.000 1.195 145 P CA 0.175 63.227 63.100 -0.081 0.000 0.762 145 P CB 0.467 32.019 31.700 -0.248 0.000 0.799 146 G N 2.960 111.764 108.800 0.008 0.000 2.690 146 G HA2 0.098 4.678 3.960 1.033 0.000 0.239 146 G HA3 0.098 4.678 3.960 1.033 0.000 0.239 146 G C 0.439 175.282 174.900 -0.095 0.000 1.233 146 G CA -0.259 44.777 45.100 -0.106 0.000 0.847 146 G HN 0.635 nan 8.290 nan 0.000 0.588 147 D N -0.643 119.645 120.400 -0.186 0.000 2.538 147 D HA -0.017 5.243 4.640 1.033 0.000 0.241 147 D C 1.312 177.547 176.300 -0.109 0.000 1.297 147 D CA -0.125 53.817 54.000 -0.096 0.000 0.804 147 D CB -0.245 40.538 40.800 -0.029 0.000 1.122 147 D HN 0.349 nan 8.370 nan 0.000 0.519 148 L N 0.578 121.713 121.223 -0.146 0.000 2.628 148 L HA 0.393 5.353 4.340 1.033 0.000 0.229 148 L C 1.435 178.314 176.870 0.015 0.000 1.137 148 L CA 0.207 55.002 54.840 -0.076 0.000 0.909 148 L CB -0.103 41.894 42.059 -0.103 0.000 1.137 148 L HN 0.231 nan 8.230 nan 0.000 0.470 149 G N 1.568 110.383 108.800 0.026 0.000 2.575 149 G HA2 -0.375 4.205 3.960 1.033 0.000 0.267 149 G HA3 -0.375 4.205 3.960 1.033 0.000 0.267 149 G C -0.278 174.758 174.900 0.227 0.000 1.264 149 G CA 0.224 45.380 45.100 0.093 0.000 0.935 149 G HN 0.131 nan 8.290 nan 0.000 0.568 150 M N 3.070 122.780 119.600 0.184 0.000 2.131 150 M HA 0.536 5.636 4.480 1.033 0.000 0.345 150 M C -2.096 174.262 176.300 0.096 0.000 1.060 150 M CA -3.028 52.367 55.300 0.159 0.000 1.011 150 M CB 1.305 33.972 32.600 0.113 0.000 1.328 150 M HN 0.471 nan 8.290 nan 0.000 0.396 151 P HA 0.427 nan 4.420 nan 0.000 0.279 151 P C -1.265 176.056 177.300 0.035 0.000 1.252 151 P CA -0.429 62.711 63.100 0.066 0.000 0.811 151 P CB 1.429 33.177 31.700 0.080 0.000 1.035 152 V N 1.230 121.160 119.914 0.027 0.000 2.709 152 V HA 0.408 5.148 4.120 1.033 0.000 0.308 152 V C 0.429 176.527 176.094 0.006 0.000 1.062 152 V CA -0.396 61.911 62.300 0.013 0.000 0.901 152 V CB 1.713 33.541 31.823 0.008 0.000 1.003 152 V HN 0.988 nan 8.190 nan 0.000 0.425 153 C N 2.114 121.412 119.300 -0.003 0.000 2.913 153 C HA 0.785 5.865 4.460 1.033 0.000 0.322 153 C C -0.368 174.604 174.990 -0.030 0.000 1.292 153 C CA -0.839 58.176 59.018 -0.004 0.000 1.649 153 C CB 1.842 29.590 27.740 0.015 0.000 2.139 153 C HN 0.791 nan 8.230 nan 0.000 0.475 154 E N 0.868 121.055 120.200 -0.022 0.000 2.259 154 E HA 0.507 5.476 4.350 1.033 0.000 0.281 154 E C 0.426 176.967 176.600 -0.099 0.000 1.027 154 E CA 0.407 56.776 56.400 -0.052 0.000 0.838 154 E CB 1.658 31.346 29.700 -0.020 0.000 1.066 154 E HN 0.975 nan 8.360 nan 0.000 0.401 155 G N 3.249 111.888 108.800 -0.268 0.000 3.119 155 G HA2 0.545 5.125 3.960 1.033 0.000 0.206 155 G HA3 0.545 5.125 3.960 1.033 0.000 0.206 155 G C -2.538 171.917 174.900 -0.742 0.000 1.313 155 G CA -0.948 43.744 45.100 -0.680 0.000 1.010 155 G HN 0.299 nan 8.290 nan 0.000 0.578 156 P HA 0.286 nan 4.420 nan 0.000 0.276 156 P C 0.594 177.505 177.300 -0.649 0.000 1.244 156 P CA 0.907 63.536 63.100 -0.786 0.000 0.801 156 P CB 1.151 32.301 31.700 -0.916 0.000 1.006 157 G N 0.716 109.376 108.800 -0.233 0.000 2.225 157 G HA2 -0.121 4.459 3.960 1.033 0.000 0.267 157 G HA3 -0.121 4.459 3.960 1.033 0.000 0.267 157 G C 0.833 175.738 174.900 0.007 0.000 1.024 157 G CA 0.721 45.820 45.100 -0.003 0.000 0.784 157 G HN 1.108 nan 8.290 nan 0.000 0.507 158 G N -1.716 107.044 108.800 -0.066 0.000 2.143 158 G HA2 0.082 4.662 3.960 1.033 0.000 0.248 158 G HA3 0.082 4.662 3.960 1.033 0.000 0.248 158 G C 0.668 175.541 174.900 -0.045 0.000 0.991 158 G CA 1.231 46.307 45.100 -0.040 0.000 0.689 158 G HN 2.420 nan 8.290 nan 0.000 0.522 159 S N -0.358 115.277 115.700 -0.108 0.000 2.565 159 S HA 0.665 5.755 4.470 1.033 0.000 0.274 159 S C 0.051 174.586 174.600 -0.108 0.000 1.309 159 S CA -0.493 57.659 58.200 -0.079 0.000 1.043 159 S CB 1.906 65.034 63.200 -0.121 0.000 0.939 159 S HN 0.253 nan 8.310 nan 0.000 0.504 160 K N 2.963 123.333 120.400 -0.050 0.000 2.334 160 K HA 0.388 5.328 4.320 1.033 0.000 0.265 160 K C -0.806 175.776 176.600 -0.030 0.000 1.039 160 K CA -0.200 56.058 56.287 -0.048 0.000 0.920 160 K CB 1.102 33.583 32.500 -0.032 0.000 1.160 160 K HN 0.643 nan 8.250 nan 0.000 0.451 161 L N 1.961 123.151 121.223 -0.056 0.000 2.334 161 L HA 0.602 5.562 4.340 1.033 0.000 0.277 161 L C 0.138 177.005 176.870 -0.004 0.000 1.075 161 L CA -0.669 54.147 54.840 -0.040 0.000 0.804 161 L CB 1.528 43.524 42.059 -0.104 0.000 1.174 161 L HN 0.597 nan 8.230 nan 0.000 0.438 162 A N 2.818 125.657 122.820 0.032 0.000 2.515 162 A HA 0.762 5.702 4.320 1.033 0.000 0.298 162 A C -1.528 176.021 177.584 -0.059 0.000 1.059 162 A CA -0.520 51.534 52.037 0.029 0.000 0.698 162 A CB 2.231 21.306 19.000 0.125 0.000 1.289 162 A HN 0.409 nan 8.150 nan 0.000 0.404 163 V N 1.648 121.448 119.914 -0.190 0.000 2.588 163 V HA 0.664 5.404 4.120 1.033 0.000 0.304 163 V C -0.182 175.573 176.094 -0.565 0.000 1.042 163 V CA -0.240 61.872 62.300 -0.315 0.000 0.877 163 V CB 1.101 32.826 31.823 -0.163 0.000 0.996 163 V HN 1.721 nan 8.190 nan 0.000 0.425 164 C N 5.622 124.601 119.300 -0.535 0.000 2.771 164 C HA 0.811 5.891 4.460 1.033 0.000 0.333 164 C C -0.441 174.500 174.990 -0.081 0.000 1.267 164 C CA -1.005 57.793 59.018 -0.368 0.000 1.721 164 C CB 1.022 28.593 27.740 -0.282 0.000 2.222 164 C HN 0.777 nan 8.230 nan 0.000 0.485 165 I N 2.879 123.534 120.570 0.142 0.000 2.411 165 I HA 0.374 5.164 4.170 1.033 0.000 0.284 165 I C 1.210 177.409 176.117 0.137 0.000 1.012 165 I CA 0.588 61.965 61.300 0.128 0.000 1.119 165 I CB 1.652 39.736 38.000 0.141 0.000 1.261 165 I HN 1.215 nan 8.210 nan 0.000 0.448 166 S N 3.989 119.756 115.700 0.112 0.000 4.155 166 S HA -0.504 4.586 4.470 1.033 0.000 0.538 166 S C 1.700 176.352 174.600 0.088 0.000 1.284 166 S CA 2.168 60.440 58.200 0.121 0.000 3.676 166 S CB -1.068 62.192 63.200 0.100 0.000 1.966 166 S HN 0.889 nan 8.310 nan 0.000 0.455 167 H N 2.723 121.782 119.070 -0.019 0.000 2.457 167 H HA 0.011 5.188 4.556 1.035 0.000 0.297 167 H C 1.682 177.060 175.328 0.082 0.000 1.092 167 H CA 2.128 58.162 56.048 -0.024 0.000 1.309 167 H CB -0.775 29.034 29.762 0.078 0.000 1.382 167 H HN 0.593 nan 8.280 nan 0.000 0.535 168 D N -0.445 120.037 120.400 0.137 0.000 2.158 168 D HA -0.134 5.126 4.640 1.033 0.000 0.197 168 D C 2.265 178.560 176.300 -0.008 0.000 0.995 168 D CA 1.443 55.531 54.000 0.146 0.000 0.846 168 D CB -0.846 40.138 40.800 0.307 0.000 0.941 168 D HN 0.634 nan 8.370 nan 0.000 0.456 169 G N -0.055 108.735 108.800 -0.016 0.000 2.559 169 G HA2 -0.164 4.416 3.960 1.033 0.000 0.216 169 G HA3 -0.164 4.416 3.960 1.033 0.000 0.216 169 G C 1.381 176.243 174.900 -0.063 0.000 1.126 169 G CA 0.180 45.272 45.100 -0.014 0.000 0.778 169 G HN 0.135 nan 8.290 nan 0.000 0.543 170 M N 0.444 119.945 119.600 -0.165 0.000 2.506 170 M HA 0.250 5.350 4.480 1.033 0.000 0.260 170 M C 0.356 176.538 176.300 -0.196 0.000 1.104 170 M CA 0.266 55.461 55.300 -0.175 0.000 1.112 170 M CB -0.109 32.346 32.600 -0.241 0.000 1.401 170 M HN -0.007 nan 8.290 nan 0.000 0.473 171 I N 3.075 123.482 120.570 -0.272 0.000 2.291 171 I HA 0.142 4.932 4.170 1.033 0.000 0.290 171 I C -1.335 174.690 176.117 -0.154 0.000 1.050 171 I CA -1.957 59.159 61.300 -0.307 0.000 1.245 171 I CB 0.411 38.014 38.000 -0.662 0.000 1.405 171 I HN -0.054 nan 8.210 nan 0.000 0.478 172 P HA -0.117 nan 4.420 nan 0.000 0.220 172 P C 1.013 178.269 177.300 -0.074 0.000 1.148 172 P CA 1.172 64.239 63.100 -0.055 0.000 0.803 172 P CB 0.597 32.258 31.700 -0.064 0.000 0.782 173 E N -0.245 119.913 120.200 -0.069 0.000 2.110 173 E HA -0.143 4.827 4.350 1.033 0.000 0.193 173 E C 1.939 178.525 176.600 -0.023 0.000 0.988 173 E CA 0.681 57.062 56.400 -0.033 0.000 0.804 173 E CB -1.002 28.706 29.700 0.014 0.000 0.745 173 E HN 0.118 nan 8.360 nan 0.000 0.458 174 L N 0.216 121.434 121.223 -0.009 0.000 2.093 174 L HA -0.009 4.951 4.340 1.033 0.000 0.208 174 L C 2.015 178.861 176.870 -0.041 0.000 1.085 174 L CA 1.843 56.724 54.840 0.069 0.000 0.755 174 L CB -0.768 41.398 42.059 0.177 0.000 0.904 174 L HN 0.113 nan 8.230 nan 0.000 0.435 175 A N -0.631 122.108 122.820 -0.134 0.000 1.933 175 A HA -0.231 4.709 4.320 1.033 0.000 0.218 175 A C 2.418 179.799 177.584 -0.337 0.000 1.175 175 A CA 1.612 53.377 52.037 -0.454 0.000 0.628 175 A CB -0.534 18.295 19.000 -0.285 0.000 0.814 175 A HN 0.431 nan 8.150 nan 0.000 0.444 176 R N 0.242 120.644 120.500 -0.165 0.000 2.081 176 R HA -0.154 4.806 4.340 1.033 0.000 0.235 176 R C 2.017 178.283 176.300 -0.057 0.000 1.131 176 R CA 2.002 58.040 56.100 -0.103 0.000 0.960 176 R CB -0.478 29.771 30.300 -0.086 0.000 0.856 176 R HN 0.542 nan 8.270 nan 0.000 0.436 177 E N -0.034 120.133 120.200 -0.056 0.000 2.051 177 E HA -0.126 4.844 4.350 1.033 0.000 0.192 177 E C 1.736 178.357 176.600 0.036 0.000 0.991 177 E CA 1.843 58.248 56.400 0.008 0.000 0.799 177 E CB -0.467 29.247 29.700 0.023 0.000 0.748 177 E HN 0.383 nan 8.360 nan 0.000 0.449 178 A N 0.895 123.679 122.820 -0.060 0.000 1.883 178 A HA -0.115 4.825 4.320 1.033 0.000 0.217 178 A C 2.493 180.043 177.584 -0.057 0.000 1.186 178 A CA 2.478 54.475 52.037 -0.065 0.000 0.624 178 A CB -1.238 17.661 19.000 -0.167 0.000 0.822 178 A HN 0.423 nan 8.150 nan 0.000 0.444 179 A N -1.886 120.869 122.820 -0.108 0.000 1.902 179 A HA -0.133 4.807 4.320 1.033 0.000 0.217 179 A C 2.130 179.718 177.584 0.005 0.000 1.181 179 A CA 1.645 53.642 52.037 -0.067 0.000 0.623 179 A CB -0.834 18.108 19.000 -0.097 0.000 0.818 179 A HN 0.713 nan 8.150 nan 0.000 0.443 180 Y N 0.541 120.797 120.300 -0.073 0.000 2.315 180 Y HA -0.139 5.030 4.550 1.033 0.000 0.288 180 Y C 1.614 177.496 175.900 -0.029 0.000 1.154 180 Y CA 2.032 60.107 58.100 -0.042 0.000 1.229 180 Y CB -0.035 38.404 38.460 -0.035 0.000 0.980 180 Y HN 0.276 nan 8.280 nan 0.000 0.540 181 K N -1.057 119.367 120.400 0.039 0.000 2.397 181 K HA 0.306 5.246 4.320 1.033 0.000 0.202 181 K C 1.022 177.596 176.600 -0.043 0.000 1.022 181 K CA 0.520 56.800 56.287 -0.012 0.000 1.141 181 K CB 0.456 32.988 32.500 0.052 0.000 0.857 181 K HN 0.381 nan 8.250 nan 0.000 0.514 182 G N 0.996 109.760 108.800 -0.059 0.000 2.231 182 G HA2 -0.252 4.328 3.960 1.033 0.000 0.206 182 G HA3 -0.252 4.328 3.960 1.033 0.000 0.206 182 G C 0.270 175.144 174.900 -0.042 0.000 0.996 182 G CA -0.275 44.789 45.100 -0.061 0.000 0.645 182 G HN 0.370 nan 8.290 nan 0.000 0.498 183 C N 2.613 121.896 119.300 -0.027 0.000 2.596 183 C HA 0.517 5.597 4.460 1.033 0.000 0.414 183 C C 1.614 176.600 174.990 -0.006 0.000 1.396 183 C CA 0.998 60.013 59.018 -0.005 0.000 1.698 183 C CB -0.301 27.448 27.740 0.016 0.000 2.572 183 C HN 0.682 nan 8.230 nan 0.000 0.604 184 N N 3.145 121.863 118.700 0.030 0.000 2.166 184 N HA 0.148 5.508 4.740 1.033 0.000 0.213 184 N C -0.826 174.791 175.510 0.179 0.000 1.222 184 N CA 0.028 53.117 53.050 0.066 0.000 0.900 184 N CB 0.352 38.866 38.487 0.046 0.000 1.055 184 N HN 0.383 nan 8.380 nan 0.000 0.515 185 V N 1.900 121.910 119.914 0.160 0.000 2.398 185 V HA 0.273 5.013 4.120 1.033 0.000 0.282 185 V C -1.615 174.592 176.094 0.188 0.000 1.014 185 V CA -0.869 61.549 62.300 0.196 0.000 0.838 185 V CB 0.719 32.641 31.823 0.164 0.000 1.018 185 V HN 0.122 nan 8.190 nan 0.000 0.432 186 Y N 5.899 126.220 120.300 0.034 0.000 2.404 186 Y HA 0.590 5.762 4.550 1.037 0.000 0.344 186 Y C 0.074 175.956 175.900 -0.030 0.000 0.970 186 Y CA -1.298 56.792 58.100 -0.016 0.000 1.180 186 Y CB 0.825 39.272 38.460 -0.022 0.000 1.138 186 Y HN 0.544 nan 8.280 nan 0.000 0.510 187 I N 6.973 127.404 120.570 -0.231 0.000 2.342 187 I HA 0.368 5.158 4.170 1.033 0.000 0.291 187 I C 0.105 175.981 176.117 -0.401 0.000 1.010 187 I CA -0.472 60.681 61.300 -0.244 0.000 1.308 187 I CB 1.007 38.915 38.000 -0.153 0.000 1.400 187 I HN 0.423 nan 8.210 nan 0.000 0.488 188 R N 8.027 128.363 120.500 -0.273 0.000 2.358 188 R HA 0.454 5.414 4.340 1.033 0.000 0.309 188 R C -0.748 175.536 176.300 -0.025 0.000 1.026 188 R CA -0.639 55.335 56.100 -0.209 0.000 0.909 188 R CB 0.838 31.011 30.300 -0.212 0.000 1.153 188 R HN 0.734 nan 8.270 nan 0.000 0.515 189 I N 0.197 120.751 120.570 -0.026 0.000 2.428 189 I HA 0.452 5.241 4.170 1.033 0.000 0.289 189 I C -0.406 175.758 176.117 0.078 0.000 1.019 189 I CA -0.100 61.217 61.300 0.027 0.000 1.351 189 I CB 1.889 39.880 38.000 -0.015 0.000 1.412 189 I HN 0.318 nan 8.210 nan 0.000 0.513 190 S N 3.032 118.800 115.700 0.114 0.000 2.548 190 S HA 0.677 5.767 4.470 1.033 0.000 0.276 190 S C 0.465 175.149 174.600 0.139 0.000 1.129 190 S CA -0.150 58.130 58.200 0.133 0.000 0.931 190 S CB 1.686 64.993 63.200 0.180 0.000 1.068 190 S HN 0.948 nan 8.310 nan 0.000 0.480 191 G N 2.276 111.233 108.800 0.261 0.000 2.497 191 G HA2 0.254 4.834 3.960 1.033 0.000 0.210 191 G HA3 0.254 4.834 3.960 1.033 0.000 0.210 191 G C -0.231 174.909 174.900 0.400 0.000 1.177 191 G CA 0.152 45.506 45.100 0.424 0.000 0.822 191 G HN 0.839 nan 8.290 nan 0.000 0.550 192 Y N -0.406 119.938 120.300 0.074 0.000 2.307 192 Y HA 0.568 5.780 4.550 1.102 0.000 0.323 192 Y C -0.114 175.653 175.900 -0.222 0.000 1.100 192 Y CA -0.920 57.151 58.100 -0.048 0.000 1.140 192 Y CB 1.438 39.910 38.460 0.021 0.000 1.159 192 Y HN 0.020 nan 8.280 nan 0.000 0.436 193 S N 1.344 116.937 115.700 -0.177 0.000 2.481 193 S HA 0.086 5.176 4.470 1.033 0.000 0.243 193 S C -0.008 174.535 174.600 -0.095 0.000 1.152 193 S CA -0.434 57.602 58.200 -0.272 0.000 1.168 193 S CB 0.253 63.115 63.200 -0.563 0.000 0.835 193 S HN 0.710 nan 8.310 nan 0.000 0.474 194 T N 2.345 116.908 114.554 0.016 0.000 2.832 194 T HA 0.230 5.200 4.350 1.033 0.000 0.296 194 T C 0.615 175.405 174.700 0.150 0.000 0.968 194 T CA 0.107 62.285 62.100 0.129 0.000 1.107 194 T CB 0.171 69.139 68.868 0.167 0.000 0.916 194 T HN 0.491 nan 8.240 nan 0.000 0.517 195 Q N 1.745 121.635 119.800 0.150 0.000 2.217 195 Q HA -0.149 4.811 4.340 1.033 0.000 0.170 195 Q C 0.704 176.786 176.000 0.138 0.000 0.597 195 Q CA 1.554 57.443 55.803 0.144 0.000 1.426 195 Q CB -2.396 26.438 28.738 0.159 0.000 1.504 195 Q HN 0.624 nan 8.270 nan 0.000 0.860 196 V N 0.596 120.583 119.914 0.122 0.000 2.955 196 V HA 0.173 4.913 4.120 1.033 0.000 0.379 196 V C 1.519 177.684 176.094 0.119 0.000 1.288 196 V CA 0.551 62.921 62.300 0.116 0.000 1.358 196 V CB -0.149 31.726 31.823 0.087 0.000 1.406 196 V HN 0.268 nan 8.190 nan 0.000 0.569 197 N N 1.251 120.019 118.700 0.114 0.000 2.135 197 N HA -0.144 5.216 4.740 1.033 0.000 0.186 197 N C 1.524 177.138 175.510 0.173 0.000 1.027 197 N CA 1.666 54.791 53.050 0.125 0.000 0.849 197 N CB 0.214 38.758 38.487 0.094 0.000 1.002 197 N HN 0.438 nan 8.380 nan 0.000 0.425 198 D N 0.023 120.501 120.400 0.130 0.000 2.117 198 D HA -0.120 5.140 4.640 1.033 0.000 0.198 198 D C 1.772 178.144 176.300 0.119 0.000 0.982 198 D CA 1.048 55.114 54.000 0.110 0.000 0.828 198 D CB -0.268 40.579 40.800 0.077 0.000 0.967 198 D HN 0.377 nan 8.370 nan 0.000 0.464 199 Q N -0.765 119.113 119.800 0.130 0.000 2.230 199 Q HA -0.058 4.902 4.340 1.033 0.000 0.202 199 Q C 1.721 177.802 176.000 0.134 0.000 0.963 199 Q CA 0.476 56.345 55.803 0.111 0.000 0.866 199 Q CB -0.298 28.503 28.738 0.105 0.000 0.931 199 Q HN 0.402 nan 8.270 nan 0.000 0.452 200 W N 0.555 121.853 121.300 -0.004 0.000 2.381 200 W HA -0.080 5.203 4.660 1.038 0.000 0.301 200 W C 1.351 177.868 176.519 -0.003 0.000 1.205 200 W CA 1.223 58.560 57.345 -0.013 0.000 1.285 200 W CB -0.063 29.389 29.460 -0.013 0.000 1.133 200 W HN 0.067 nan 8.180 nan 0.000 0.521 201 I N -0.128 120.521 120.570 0.132 0.000 2.252 201 I HA -0.272 4.518 4.170 1.033 0.000 0.245 201 I C 2.344 178.409 176.117 -0.087 0.000 1.102 201 I CA 0.990 62.275 61.300 -0.025 0.000 1.385 201 I CB -0.878 37.172 38.000 0.083 0.000 1.064 201 I HN 0.016 nan 8.210 nan 0.000 0.414 202 L N 0.883 122.090 121.223 -0.027 0.000 1.989 202 L HA -0.234 4.726 4.340 1.033 0.000 0.211 202 L C 2.731 179.567 176.870 -0.057 0.000 1.071 202 L CA 2.730 57.551 54.840 -0.031 0.000 0.749 202 L CB -1.125 40.938 42.059 0.006 0.000 0.890 202 L HN 0.442 nan 8.230 nan 0.000 0.431 203 T N -3.249 111.265 114.554 -0.066 0.000 2.867 203 T HA -0.116 4.854 4.350 1.033 0.000 0.268 203 T C 1.821 176.456 174.700 -0.108 0.000 1.057 203 T CA 1.158 63.221 62.100 -0.063 0.000 1.136 203 T CB -0.708 68.128 68.868 -0.054 0.000 0.874 203 T HN 0.341 nan 8.240 nan 0.000 0.466 204 N N 1.586 120.145 118.700 -0.236 0.000 2.166 204 N HA -0.015 5.345 4.740 1.033 0.000 0.186 204 N C 2.102 177.531 175.510 -0.135 0.000 1.019 204 N CA 1.070 53.963 53.050 -0.263 0.000 0.856 204 N CB -0.293 37.891 38.487 -0.505 0.000 0.993 204 N HN 0.536 nan 8.380 nan 0.000 0.426 205 R N 0.324 120.752 120.500 -0.120 0.000 2.073 205 R HA 0.003 4.963 4.340 1.033 0.000 0.229 205 R C 2.452 178.727 176.300 -0.042 0.000 1.120 205 R CA 1.381 57.435 56.100 -0.078 0.000 0.967 205 R CB -0.223 30.025 30.300 -0.088 0.000 0.862 205 R HN 0.325 nan 8.270 nan 0.000 0.436 206 S N 1.000 116.667 115.700 -0.054 0.000 2.368 206 S HA -0.089 5.001 4.470 1.033 0.000 0.224 206 S C 1.663 176.234 174.600 -0.049 0.000 1.029 206 S CA 1.021 59.158 58.200 -0.105 0.000 0.988 206 S CB -0.298 62.874 63.200 -0.047 0.000 0.838 206 S HN 0.211 nan 8.310 nan 0.000 0.462 207 N N 2.708 121.434 118.700 0.045 0.000 2.205 207 N HA 0.037 5.397 4.740 1.033 0.000 0.186 207 N C 1.884 177.414 175.510 0.033 0.000 1.015 207 N CA 1.463 54.557 53.050 0.074 0.000 0.862 207 N CB -0.894 37.666 38.487 0.121 0.000 0.986 207 N HN 0.659 nan 8.380 nan 0.000 0.429 208 A N 0.789 123.630 122.820 0.035 0.000 1.854 208 A HA -0.123 4.817 4.320 1.033 0.000 0.214 208 A C 2.120 179.733 177.584 0.048 0.000 1.192 208 A CA 1.011 53.067 52.037 0.032 0.000 0.611 208 A CB -1.120 17.891 19.000 0.017 0.000 0.832 208 A HN 0.585 nan 8.150 nan 0.000 0.442 209 W N 0.285 121.510 121.300 -0.126 0.000 2.355 209 W HA -0.203 5.076 4.660 1.032 0.000 0.309 209 W C 1.982 178.471 176.519 -0.049 0.000 1.206 209 W CA 1.932 59.207 57.345 -0.117 0.000 1.284 209 W CB -0.570 28.781 29.460 -0.182 0.000 1.145 209 W HN 0.524 nan 8.180 nan 0.000 0.502 210 H N 0.457 119.397 119.070 -0.216 0.000 2.426 210 H HA -0.123 5.053 4.556 1.032 0.000 0.298 210 H C 1.298 176.434 175.328 -0.320 0.000 1.107 210 H CA 1.657 57.514 56.048 -0.317 0.000 1.298 210 H CB -0.452 29.247 29.762 -0.105 0.000 1.377 210 H HN 0.295 nan 8.280 nan 0.000 0.519 211 N N -0.191 118.434 118.700 -0.124 0.000 2.177 211 N HA 0.074 5.434 4.740 1.033 0.000 0.218 211 N C 0.216 175.624 175.510 -0.169 0.000 1.182 211 N CA -0.051 52.920 53.050 -0.131 0.000 0.882 211 N CB 1.389 39.807 38.487 -0.115 0.000 1.052 211 N HN 0.159 nan 8.380 nan 0.000 0.519 212 L N 1.010 122.105 121.223 -0.212 0.000 3.677 212 L HA -0.225 4.735 4.340 1.033 0.000 0.464 212 L C -0.144 176.631 176.870 -0.158 0.000 1.278 212 L CA 0.582 55.294 54.840 -0.214 0.000 0.806 212 L CB -1.654 40.178 42.059 -0.378 0.000 1.610 212 L HN 0.322 nan 8.230 nan 0.000 0.867 213 M N -2.815 116.745 119.600 -0.066 0.000 2.593 213 M HA 0.601 5.701 4.480 1.033 0.000 0.290 213 M C -0.560 175.755 176.300 0.025 0.000 1.244 213 M CA -1.004 54.288 55.300 -0.013 0.000 0.857 213 M CB 1.660 34.258 32.600 -0.003 0.000 1.738 213 M HN -0.087 nan 8.290 nan 0.000 0.461 214 Y N 0.878 121.241 120.300 0.106 0.000 2.397 214 Y HA 0.442 5.611 4.550 1.032 0.000 0.335 214 Y C 0.746 176.692 175.900 0.077 0.000 1.213 214 Y CA 0.537 58.688 58.100 0.086 0.000 1.391 214 Y CB 1.030 39.528 38.460 0.062 0.000 1.293 214 Y HN 0.708 nan 8.280 nan 0.000 0.557 215 T N -0.417 114.260 114.554 0.205 0.000 2.848 215 T HA 0.707 5.677 4.350 1.033 0.000 0.285 215 T C -1.249 173.478 174.700 0.045 0.000 0.995 215 T CA -0.889 61.282 62.100 0.118 0.000 0.970 215 T CB 0.951 69.855 68.868 0.060 0.000 0.976 215 T HN 0.310 nan 8.240 nan 0.000 0.441 216 V N 2.946 122.859 119.914 -0.003 0.000 2.407 216 V HA 0.669 5.409 4.120 1.033 0.000 0.291 216 V C -0.234 175.821 176.094 -0.065 0.000 1.018 216 V CA -0.659 61.618 62.300 -0.038 0.000 0.842 216 V CB 1.343 33.142 31.823 -0.041 0.000 0.996 216 V HN 1.108 nan 8.190 nan 0.000 0.426 217 S N 3.281 118.950 115.700 -0.052 0.000 2.536 217 S HA 0.822 5.912 4.470 1.033 0.000 0.287 217 S C -0.894 173.879 174.600 0.288 0.000 1.101 217 S CA -0.706 57.508 58.200 0.023 0.000 0.950 217 S CB 2.328 65.367 63.200 -0.267 0.000 1.056 217 S HN 0.645 nan 8.310 nan 0.000 0.481 218 V N 2.718 122.863 119.914 0.385 0.000 2.777 218 V HA 0.545 5.285 4.120 1.033 0.000 0.306 218 V C -1.367 174.841 176.094 0.190 0.000 1.112 218 V CA -0.629 61.855 62.300 0.307 0.000 0.917 218 V CB 2.113 33.999 31.823 0.106 0.000 1.018 218 V HN 0.937 nan 8.190 nan 0.000 0.426 219 N N 3.978 122.649 118.700 -0.047 0.000 2.456 219 N HA 0.601 5.961 4.740 1.033 0.000 0.296 219 N C -0.719 174.769 175.510 -0.038 0.000 1.102 219 N CA -0.635 52.318 53.050 -0.161 0.000 0.924 219 N CB 1.435 39.596 38.487 -0.544 0.000 1.186 219 N HN 0.679 nan 8.380 nan 0.000 0.492 220 L N 2.414 123.661 121.223 0.041 0.000 2.525 220 L HA 0.147 5.107 4.340 1.033 0.000 0.278 220 L C 0.683 177.588 176.870 0.058 0.000 1.218 220 L CA 0.672 55.564 54.840 0.087 0.000 0.878 220 L CB 0.485 42.633 42.059 0.148 0.000 1.127 220 L HN 0.813 nan 8.230 nan 0.000 0.492 221 A N 3.493 126.314 122.820 0.002 0.000 2.430 221 A HA 0.607 5.547 4.320 1.033 0.000 0.243 221 A C 0.655 178.224 177.584 -0.025 0.000 1.254 221 A CA 0.424 52.460 52.037 -0.003 0.000 0.914 221 A CB -0.412 18.552 19.000 -0.059 0.000 0.998 221 A HN 0.761 nan 8.150 nan 0.000 0.515 229 Y N 1.483 121.637 120.300 -0.243 0.000 2.517 229 Y HA 0.485 5.657 4.550 1.037 0.000 0.328 229 Y C -0.602 175.004 175.900 -0.489 0.000 1.130 229 Y CA -1.001 56.923 58.100 -0.293 0.000 1.280 229 Y CB -0.012 38.289 38.460 -0.266 0.000 1.101 229 Y HN 0.357 nan 8.280 nan 0.000 0.610 230 F N -0.693 119.320 119.950 0.105 0.000 2.925 230 F HA 0.502 5.657 4.527 1.047 0.000 0.355 230 F C 1.261 177.058 175.800 -0.004 0.000 1.073 230 F CA -0.535 57.507 58.000 0.070 0.000 1.127 230 F CB 0.984 40.032 39.000 0.080 0.000 1.123 230 F HN 0.434 nan 8.300 nan 0.000 0.551 231 G N -0.306 108.561 108.800 0.111 0.000 2.932 231 G HA2 0.739 5.319 3.960 1.033 0.000 0.283 231 G HA3 0.739 5.319 3.960 1.033 0.000 0.283 231 G C -1.080 173.763 174.900 -0.095 0.000 1.336 231 G CA -0.252 44.819 45.100 -0.049 0.000 1.056 231 G HN 0.059 nan 8.290 nan 0.000 0.522 232 E N -2.407 117.653 120.200 -0.234 0.000 2.454 232 E HA 0.585 5.555 4.350 1.033 0.000 0.279 232 E C -0.990 175.606 176.600 -0.005 0.000 1.029 232 E CA -0.967 55.370 56.400 -0.105 0.000 0.831 232 E CB 2.545 32.199 29.700 -0.076 0.000 1.405 232 E HN 0.814 nan 8.360 nan 0.000 0.463 233 G N 0.741 109.695 108.800 0.257 0.000 2.740 233 G HA2 0.504 5.084 3.960 1.033 0.000 0.296 233 G HA3 0.504 5.084 3.960 1.033 0.000 0.296 233 G C -1.763 173.321 174.900 0.307 0.000 1.439 233 G CA -0.244 45.064 45.100 0.346 0.000 1.066 233 G HN 0.213 nan 8.290 nan 0.000 0.527 234 Q N 1.544 121.485 119.800 0.236 0.000 2.284 234 Q HA 0.568 5.528 4.340 1.033 0.000 0.269 234 Q C -1.549 174.439 176.000 -0.021 0.000 1.026 234 Q CA -0.709 55.127 55.803 0.054 0.000 0.831 234 Q CB 2.277 30.961 28.738 -0.090 0.000 1.322 234 Q HN 0.547 nan 8.270 nan 0.000 0.419 235 I N 2.945 123.507 120.570 -0.013 0.000 2.389 235 I HA 0.453 5.243 4.170 1.033 0.000 0.288 235 I C -0.765 175.357 176.117 0.009 0.000 0.999 235 I CA -0.739 60.557 61.300 -0.008 0.000 1.129 235 I CB 1.562 39.552 38.000 -0.017 0.000 1.288 235 I HN 0.580 nan 8.210 nan 0.000 0.444 236 C N 4.642 123.958 119.300 0.026 0.000 2.382 236 C HA 0.413 5.493 4.460 1.033 0.000 0.327 236 C C 0.581 175.591 174.990 0.034 0.000 1.250 236 C CA -0.742 58.278 59.018 0.004 0.000 1.707 236 C CB 0.941 28.656 27.740 -0.043 0.000 2.272 236 C HN 0.706 nan 8.230 nan 0.000 0.506 237 N N 0.910 119.562 118.700 -0.079 0.000 2.371 237 N HA 0.086 5.446 4.740 1.033 0.000 0.243 237 N C 0.722 175.950 175.510 -0.471 0.000 1.287 237 N CA -0.608 52.237 53.050 -0.341 0.000 0.911 237 N CB 0.235 38.503 38.487 -0.366 0.000 1.142 237 N HN 0.621 nan 8.380 nan 0.000 0.451 238 F N -0.304 119.261 119.950 -0.643 0.000 2.583 238 F HA 0.077 5.223 4.527 1.032 0.000 0.297 238 F C 1.205 176.908 175.800 -0.161 0.000 1.131 238 F CA 0.324 58.053 58.000 -0.452 0.000 1.467 238 F CB -0.427 38.238 39.000 -0.557 0.000 1.097 238 F HN 0.426 nan 8.300 nan 0.000 0.586 239 D N -0.713 119.509 120.400 -0.297 0.000 2.369 239 D HA 0.207 5.467 4.640 1.033 0.000 0.211 239 D C 1.803 178.179 176.300 0.127 0.000 1.077 239 D CA 0.407 54.491 54.000 0.140 0.000 0.842 239 D CB -0.053 40.751 40.800 0.006 0.000 0.947 239 D HN 0.402 nan 8.370 nan 0.000 0.509 240 G N -0.063 108.743 108.800 0.011 0.000 2.157 240 G HA2 -0.246 4.334 3.960 1.033 0.000 0.248 240 G HA3 -0.246 4.334 3.960 1.033 0.000 0.248 240 G C 0.261 175.101 174.900 -0.100 0.000 0.979 240 G CA 0.275 45.364 45.100 -0.019 0.000 0.650 240 G HN 0.420 nan 8.290 nan 0.000 0.529 241 T N 2.359 116.834 114.554 -0.131 0.000 2.794 241 T HA 0.474 5.444 4.350 1.033 0.000 0.296 241 T C 0.692 175.340 174.700 -0.087 0.000 0.949 241 T CA 0.530 62.559 62.100 -0.119 0.000 1.101 241 T CB 1.203 69.993 68.868 -0.131 0.000 0.905 241 T HN 0.242 nan 8.240 nan 0.000 0.516 242 T N 4.937 119.450 114.554 -0.068 0.000 2.817 242 T HA 0.133 5.103 4.350 1.033 0.000 0.295 242 T C 1.462 176.145 174.700 -0.027 0.000 0.958 242 T CA -0.159 61.914 62.100 -0.045 0.000 1.157 242 T CB 0.202 69.048 68.868 -0.037 0.000 0.898 242 T HN 0.420 nan 8.240 nan 0.000 0.536 243 L N 3.507 124.725 121.223 -0.010 0.000 2.200 243 L HA 0.226 5.185 4.340 1.033 0.000 0.200 243 L C 0.330 177.207 176.870 0.012 0.000 1.072 243 L CA 0.372 55.216 54.840 0.006 0.000 0.787 243 L CB 0.224 42.301 42.059 0.030 0.000 0.957 243 L HN 0.384 nan 8.230 nan 0.000 0.459 244 V N -0.582 119.340 119.914 0.014 0.000 2.789 244 V HA 0.507 5.247 4.120 1.033 0.000 0.311 244 V C -1.160 174.960 176.094 0.044 0.000 1.073 244 V CA -0.621 61.694 62.300 0.026 0.000 0.921 244 V CB 1.898 33.727 31.823 0.010 0.000 1.009 244 V HN 0.089 nan 8.190 nan 0.000 0.426 245 Q N 1.790 121.632 119.800 0.071 0.000 2.263 245 Q HA 0.666 5.626 4.340 1.033 0.000 0.266 245 Q C -0.283 175.808 176.000 0.152 0.000 1.002 245 Q CA 0.057 55.920 55.803 0.100 0.000 0.790 245 Q CB 1.969 30.747 28.738 0.068 0.000 1.272 245 Q HN 1.049 nan 8.270 nan 0.000 0.435 246 G N 2.286 111.189 108.800 0.172 0.000 2.504 246 G HA2 0.330 4.910 3.960 1.033 0.000 0.288 246 G HA3 0.330 4.910 3.960 1.033 0.000 0.288 246 G C -0.529 174.512 174.900 0.235 0.000 1.182 246 G CA -0.228 45.000 45.100 0.214 0.000 0.894 246 G HN 0.692 nan 8.290 nan 0.000 0.521 250 P HA 0.092 nan 4.420 nan 0.000 0.275 250 P C -0.301 176.983 177.300 -0.026 0.000 1.228 250 P CA 0.557 63.537 63.100 -0.199 0.000 0.786 250 P CB 0.477 31.944 31.700 -0.389 0.000 0.927 251 W N -1.410 119.876 121.300 -0.023 0.000 1.828 251 W HA -0.168 5.119 4.660 1.046 0.000 0.253 251 W C 0.245 176.790 176.519 0.043 0.000 1.019 251 W CA 0.105 57.458 57.345 0.013 0.000 0.447 251 W CB -2.001 27.461 29.460 0.003 0.000 2.033 251 W HN 0.392 nan 8.180 nan 0.000 1.268 252 E N 1.554 121.880 120.200 0.209 0.000 2.415 252 E HA 0.065 5.035 4.350 1.033 0.000 0.260 252 E C 0.499 177.179 176.600 0.133 0.000 1.016 252 E CA 0.035 56.529 56.400 0.157 0.000 0.924 252 E CB 0.342 30.114 29.700 0.120 0.000 0.961 252 E HN -0.049 nan 8.360 nan 0.000 0.459 253 I N 4.558 125.205 120.570 0.127 0.000 2.291 253 I HA 0.113 4.903 4.170 1.033 0.000 0.290 253 I C 0.009 176.131 176.117 0.009 0.000 1.050 253 I CA -0.530 60.809 61.300 0.064 0.000 1.245 253 I CB 0.646 38.707 38.000 0.101 0.000 1.405 253 I HN 0.160 nan 8.210 nan 0.000 0.478 254 V N 6.685 126.589 119.914 -0.016 0.000 2.372 254 V HA 0.248 4.988 4.120 1.033 0.000 0.261 254 V C 0.839 176.868 176.094 -0.107 0.000 1.055 254 V CA -0.180 62.105 62.300 -0.025 0.000 0.930 254 V CB 0.800 32.635 31.823 0.020 0.000 1.031 254 V HN 0.899 nan 8.190 nan 0.000 0.479 255 T N 1.992 116.460 114.554 -0.143 0.000 2.912 255 T HA 0.916 5.886 4.350 1.033 0.000 0.288 255 T C -0.120 174.486 174.700 -0.156 0.000 1.030 255 T CA -0.346 61.619 62.100 -0.224 0.000 1.020 255 T CB 2.202 70.820 68.868 -0.416 0.000 1.056 255 T HN 0.982 nan 8.240 nan 0.000 0.480 256 G N 0.423 109.109 108.800 -0.190 0.000 2.667 256 G HA2 0.485 5.065 3.960 1.033 0.000 0.294 256 G HA3 0.485 5.065 3.960 1.033 0.000 0.294 256 G C -1.816 172.919 174.900 -0.275 0.000 1.467 256 G CA -0.837 44.160 45.100 -0.173 0.000 0.852 256 G HN 0.806 nan 8.290 nan 0.000 0.521 257 E N 0.577 120.626 120.200 -0.251 0.000 2.167 257 E HA 0.482 5.452 4.350 1.033 0.000 0.284 257 E C 0.092 176.326 176.600 -0.609 0.000 1.016 257 E CA -0.500 55.651 56.400 -0.415 0.000 0.817 257 E CB 0.604 30.155 29.700 -0.247 0.000 1.080 257 E HN 0.267 nan 8.360 nan 0.000 0.397 258 I N 5.056 125.021 120.570 -1.007 0.000 2.412 258 I HA 0.211 5.001 4.170 1.033 0.000 0.296 258 I C -0.604 174.869 176.117 -1.073 0.000 0.987 258 I CA -0.755 59.827 61.300 -1.196 0.000 1.180 258 I CB 0.834 37.880 38.000 -1.589 0.000 1.340 258 I HN 0.571 nan 8.210 nan 0.000 0.455 259 Y N 6.018 126.040 120.300 -0.463 0.000 2.787 259 Y HA 0.320 5.490 4.550 1.034 0.000 0.352 259 Y C -1.772 174.197 175.900 0.115 0.000 1.027 259 Y CA -1.701 56.364 58.100 -0.060 0.000 1.219 259 Y CB 0.833 39.350 38.460 0.096 0.000 1.110 259 Y HN 0.424 nan 8.280 nan 0.000 0.614 260 P HA -0.197 nan 4.420 nan 0.000 0.218 260 P C 1.632 179.008 177.300 0.127 0.000 1.148 260 P CA 1.267 64.481 63.100 0.190 0.000 0.822 260 P CB 0.518 32.301 31.700 0.138 0.000 0.784 261 K N -0.650 119.819 120.400 0.115 0.000 2.147 261 K HA -0.057 4.883 4.320 1.033 0.000 0.205 261 K C 2.036 178.625 176.600 -0.019 0.000 1.049 261 K CA 1.416 57.729 56.287 0.043 0.000 0.936 261 K CB -0.840 31.699 32.500 0.064 0.000 0.722 261 K HN 0.011 nan 8.250 nan 0.000 0.446 262 M N -0.682 118.941 119.600 0.037 0.000 2.159 262 M HA -0.107 4.993 4.480 1.033 0.000 0.263 262 M C 1.968 177.893 176.300 -0.624 0.000 1.063 262 M CA 1.677 56.915 55.300 -0.103 0.000 1.110 262 M CB -0.117 32.602 32.600 0.198 0.000 1.374 262 M HN 0.278 nan 8.290 nan 0.000 0.411 263 A N 0.010 122.517 122.820 -0.522 0.000 1.930 263 A HA -0.170 4.770 4.320 1.033 0.000 0.217 263 A C 1.689 178.964 177.584 -0.514 0.000 1.175 263 A CA 1.869 53.452 52.037 -0.756 0.000 0.627 263 A CB -0.666 18.190 19.000 -0.241 0.000 0.815 263 A HN 0.404 nan 8.150 nan 0.000 0.443 264 D N 0.226 120.456 120.400 -0.283 0.000 2.144 264 D HA -0.114 5.146 4.640 1.033 0.000 0.200 264 D C 1.535 177.693 176.300 -0.237 0.000 0.978 264 D CA 1.093 54.968 54.000 -0.210 0.000 0.833 264 D CB -0.381 40.350 40.800 -0.115 0.000 0.961 264 D HN 0.335 nan 8.370 nan 0.000 0.470 265 N N 0.797 119.347 118.700 -0.250 0.000 2.188 265 N HA -0.068 5.292 4.740 1.033 0.000 0.184 265 N C 1.742 177.095 175.510 -0.262 0.000 1.018 265 N CA 1.127 54.058 53.050 -0.197 0.000 0.858 265 N CB -0.326 38.085 38.487 -0.127 0.000 0.989 265 N HN 0.113 nan 8.380 nan 0.000 0.426 266 A N 1.387 123.883 122.820 -0.541 0.000 1.902 266 A HA -0.097 4.843 4.320 1.033 0.000 0.217 266 A C 2.212 179.448 177.584 -0.581 0.000 1.181 266 A CA 1.207 52.718 52.037 -0.875 0.000 0.623 266 A CB -0.414 17.674 19.000 -1.521 0.000 0.818 266 A HN 0.232 nan 8.150 nan 0.000 0.443 267 R N -0.739 119.492 120.500 -0.449 0.000 2.148 267 R HA 0.060 5.020 4.340 1.033 0.000 0.227 267 R C 1.811 178.002 176.300 -0.182 0.000 1.103 267 R CA 1.140 57.078 56.100 -0.270 0.000 0.983 267 R CB -0.297 29.861 30.300 -0.236 0.000 0.874 267 R HN 0.503 nan 8.270 nan 0.000 0.451 268 L N -1.015 120.108 121.223 -0.167 0.000 2.253 268 L HA 0.035 4.995 4.340 1.033 0.000 0.205 268 L C 1.630 178.449 176.870 -0.085 0.000 1.078 268 L CA 0.876 55.637 54.840 -0.132 0.000 0.805 268 L CB 0.150 42.141 42.059 -0.113 0.000 0.963 268 L HN 0.061 nan 8.230 nan 0.000 0.459 269 S N -2.160 113.533 115.700 -0.011 0.000 2.505 269 S HA 0.064 5.154 4.470 1.033 0.000 0.216 269 S C 0.012 174.732 174.600 0.200 0.000 1.018 269 S CA -0.425 57.818 58.200 0.071 0.000 0.911 269 S CB 0.116 63.369 63.200 0.088 0.000 0.818 269 S HN 0.183 nan 8.310 nan 0.000 0.497 270 W N 1.940 123.197 121.300 -0.073 0.000 2.170 270 W HA 0.563 5.843 4.660 1.034 0.000 0.336 270 W C 1.327 177.823 176.519 -0.038 0.000 1.283 270 W CA -0.299 57.026 57.345 -0.032 0.000 1.224 270 W CB 0.226 29.678 29.460 -0.013 0.000 1.132 270 W HN 0.184 nan 8.180 nan 0.000 0.571 271 G N 0.759 109.642 108.800 0.137 0.000 2.766 271 G HA2 -0.035 4.545 3.960 1.033 0.000 0.201 271 G HA3 -0.035 4.545 3.960 1.033 0.000 0.201 271 G C 1.144 176.124 174.900 0.133 0.000 1.177 271 G CA -0.101 45.068 45.100 0.115 0.000 0.773 271 G HN 0.401 nan 8.290 nan 0.000 0.648 272 L N 0.752 121.999 121.223 0.039 0.000 2.012 272 L HA -0.014 4.946 4.340 1.033 0.000 0.210 272 L C 1.744 178.679 176.870 0.109 0.000 1.073 272 L CA 1.402 56.263 54.840 0.036 0.000 0.748 272 L CB -0.159 41.873 42.059 -0.044 0.000 0.891 272 L HN 0.242 nan 8.230 nan 0.000 0.431 273 E N -1.236 119.058 120.200 0.157 0.000 2.585 273 E HA 0.071 5.041 4.350 1.033 0.000 0.206 273 E C -0.044 176.755 176.600 0.332 0.000 1.007 273 E CA -0.109 56.475 56.400 0.307 0.000 1.028 273 E CB -0.190 29.816 29.700 0.510 0.000 1.087 273 E HN 0.082 nan 8.360 nan 0.000 0.455 274 N N 1.298 120.169 118.700 0.284 0.000 3.245 274 N HA 0.096 5.456 4.740 1.033 0.000 0.296 274 N C -0.155 175.445 175.510 0.151 0.000 1.254 274 N CA 0.048 53.224 53.050 0.209 0.000 1.190 274 N CB -0.111 38.500 38.487 0.207 0.000 1.460 274 N HN 0.251 nan 8.380 nan 0.000 0.538 275 N N 0.754 119.471 118.700 0.029 0.000 2.166 275 N HA -0.093 5.267 4.740 1.033 0.000 0.186 275 N C 1.747 177.280 175.510 0.037 0.000 1.019 275 N CA 0.699 53.760 53.050 0.017 0.000 0.856 275 N CB 0.276 38.710 38.487 -0.088 0.000 0.993 275 N HN 0.440 nan 8.380 nan 0.000 0.426 276 I N -0.235 120.342 120.570 0.011 0.000 2.454 276 I HA -0.294 4.496 4.170 1.033 0.000 0.254 276 I C 1.779 177.980 176.117 0.139 0.000 1.156 276 I CA 1.160 62.485 61.300 0.043 0.000 1.433 276 I CB 0.045 38.046 38.000 0.002 0.000 1.082 276 I HN 0.232 nan 8.210 nan 0.000 0.432 277 Y N 1.402 121.734 120.300 0.053 0.000 2.314 277 Y HA -0.107 5.062 4.550 1.033 0.000 0.294 277 Y C 2.251 178.276 175.900 0.208 0.000 1.119 277 Y CA 1.265 59.427 58.100 0.103 0.000 1.179 277 Y CB -0.261 38.203 38.460 0.007 0.000 1.025 277 Y HN 0.180 nan 8.280 nan 0.000 0.541 278 N N 0.735 119.564 118.700 0.215 0.000 2.289 278 N HA -0.174 5.186 4.740 1.033 0.000 0.184 278 N C 1.839 177.374 175.510 0.042 0.000 1.016 278 N CA 1.270 54.411 53.050 0.153 0.000 0.872 278 N CB -0.505 38.080 38.487 0.164 0.000 0.973 278 N HN 0.406 nan 8.380 nan 0.000 0.433 279 L N 0.745 121.984 121.223 0.027 0.000 2.042 279 L HA -0.027 4.933 4.340 1.033 0.000 0.210 279 L C 1.799 178.627 176.870 -0.070 0.000 1.076 279 L CA 1.816 56.648 54.840 -0.014 0.000 0.749 279 L CB -0.809 41.245 42.059 -0.008 0.000 0.893 279 L HN 0.131 nan 8.230 nan 0.000 0.432 280 G N -3.340 105.391 108.800 -0.115 0.000 3.126 280 G HA2 0.017 4.597 3.960 1.033 0.000 0.224 280 G HA3 0.017 4.597 3.960 1.033 0.000 0.224 280 G C -0.234 174.266 174.900 -0.665 0.000 1.142 280 G CA 0.073 44.991 45.100 -0.304 0.000 0.759 280 G HN 0.598 nan 8.290 nan 0.000 0.550 281 H N 0.100 118.988 119.070 -0.303 0.000 2.716 281 H HA 0.313 5.489 4.556 1.033 0.000 0.230 281 H C 0.016 175.286 175.328 -0.096 0.000 1.401 281 H CA -0.831 55.020 56.048 -0.330 0.000 1.168 281 H CB 0.182 29.582 29.762 -0.603 0.000 1.935 281 H HN 0.098 nan 8.280 nan 0.000 0.538 282 R N 0.575 121.047 120.500 -0.046 0.000 2.538 282 R HA 0.286 5.246 4.340 1.033 0.000 0.282 282 R C 0.819 177.107 176.300 -0.021 0.000 1.009 282 R CA 0.611 56.700 56.100 -0.020 0.000 1.063 282 R CB 0.239 30.514 30.300 -0.042 0.000 0.945 282 R HN 0.635 nan 8.270 nan 0.000 0.414 283 G N 3.052 111.808 108.800 -0.073 0.000 2.372 283 G HA2 -0.291 4.289 3.960 1.033 0.000 0.297 283 G HA3 -0.291 4.289 3.960 1.033 0.000 0.297 283 G C 0.246 175.098 174.900 -0.080 0.000 1.005 283 G CA 0.754 45.778 45.100 -0.127 0.000 1.173 283 G HN 0.915 nan 8.290 nan 0.000 0.511 284 Y N -2.114 118.204 120.300 0.031 0.000 2.516 284 Y HA 0.278 5.448 4.550 1.033 0.000 0.291 284 Y C 2.062 177.985 175.900 0.039 0.000 1.131 284 Y CA 0.779 58.903 58.100 0.040 0.000 1.281 284 Y CB -0.461 38.053 38.460 0.090 0.000 1.013 284 Y HN 0.183 nan 8.280 nan 0.000 0.554 285 V N 1.005 120.899 119.914 -0.033 0.000 2.379 285 V HA -0.204 4.536 4.120 1.033 0.000 0.245 285 V C 2.713 178.826 176.094 0.032 0.000 1.044 285 V CA 1.825 64.144 62.300 0.032 0.000 1.036 285 V CB -1.168 30.613 31.823 -0.070 0.000 0.664 285 V HN 0.580 nan 8.190 nan 0.000 0.453 286 A N -0.685 122.133 122.820 -0.003 0.000 1.970 286 A HA -0.019 4.921 4.320 1.033 0.000 0.216 286 A C 1.509 179.109 177.584 0.027 0.000 1.170 286 A CA 0.856 52.897 52.037 0.007 0.000 0.645 286 A CB -0.022 18.972 19.000 -0.011 0.000 0.816 286 A HN 0.432 nan 8.150 nan 0.000 0.447 287 K N 0.717 121.142 120.400 0.041 0.000 2.572 287 K HA 0.379 5.319 4.320 1.033 0.000 0.244 287 K C -3.164 173.490 176.600 0.090 0.000 0.965 287 K CA -2.422 53.896 56.287 0.052 0.000 0.943 287 K CB 1.435 33.954 32.500 0.031 0.000 1.154 287 K HN -0.060 nan 8.250 nan 0.000 0.447 288 P HA -0.017 nan 4.420 nan 0.000 0.262 288 P C 0.548 177.916 177.300 0.114 0.000 1.182 288 P CA 1.183 64.351 63.100 0.113 0.000 0.761 288 P CB 0.785 32.535 31.700 0.083 0.000 0.795 289 G N 2.249 111.129 108.800 0.132 0.000 2.268 289 G HA2 -0.006 4.574 3.960 1.033 0.000 0.240 289 G HA3 -0.006 4.574 3.960 1.033 0.000 0.240 289 G C 0.504 175.436 174.900 0.053 0.000 1.010 289 G CA 0.235 45.414 45.100 0.131 0.000 0.618 289 G HN 1.058 nan 8.290 nan 0.000 0.516 290 G N -0.612 108.219 108.800 0.052 0.000 2.733 290 G HA2 0.328 4.908 3.960 1.033 0.000 0.686 290 G HA3 0.328 4.908 3.960 1.033 0.000 0.686 290 G C -0.435 174.312 174.900 -0.255 0.000 1.373 290 G CA 0.757 45.841 45.100 -0.026 0.000 0.838 290 G HN 1.707 nan 8.290 nan 0.000 0.588 291 E N 0.439 120.545 120.200 -0.157 0.000 2.220 291 E HA 0.448 5.418 4.350 1.033 0.000 0.272 291 E C 1.267 177.741 176.600 -0.210 0.000 1.099 291 E CA 0.146 56.466 56.400 -0.134 0.000 0.907 291 E CB 0.107 29.775 29.700 -0.054 0.000 1.022 291 E HN 0.558 nan 8.360 nan 0.000 0.428 292 H N 2.030 121.044 119.070 -0.093 0.000 2.395 292 H HA -0.010 5.166 4.556 1.033 0.000 0.299 292 H C 0.112 175.367 175.328 -0.122 0.000 1.070 292 H CA 1.372 57.327 56.048 -0.155 0.000 1.356 292 H CB 0.107 29.787 29.762 -0.137 0.000 1.401 292 H HN 0.482 nan 8.280 nan 0.000 0.524 293 D N 0.373 120.793 120.400 0.033 0.000 2.346 293 D HA 0.112 5.371 4.640 1.033 0.000 0.260 293 D C 0.982 177.263 176.300 -0.031 0.000 1.252 293 D CA 0.276 54.271 54.000 -0.008 0.000 0.895 293 D CB 0.764 41.563 40.800 -0.002 0.000 1.097 293 D HN 0.331 nan 8.370 nan 0.000 0.489 294 A N 3.574 126.366 122.820 -0.047 0.000 2.121 294 A HA 0.217 5.157 4.320 1.033 0.000 0.218 294 A C 1.858 179.426 177.584 -0.027 0.000 1.154 294 A CA 0.857 52.867 52.037 -0.046 0.000 0.679 294 A CB -0.723 18.240 19.000 -0.062 0.000 0.795 294 A HN 1.170 nan 8.150 nan 0.000 0.458 295 G N -1.304 107.480 108.800 -0.026 0.000 2.198 295 G HA2 -0.218 4.362 3.960 1.033 0.000 0.260 295 G HA3 -0.218 4.362 3.960 1.033 0.000 0.260 295 G C -0.102 174.797 174.900 -0.000 0.000 1.025 295 G CA 0.489 45.582 45.100 -0.011 0.000 0.769 295 G HN 0.594 nan 8.290 nan 0.000 0.507 296 L N 0.479 121.693 121.223 -0.015 0.000 2.305 296 L HA 0.467 5.427 4.340 1.033 0.000 0.284 296 L C 1.859 178.718 176.870 -0.018 0.000 1.013 296 L CA -0.357 54.491 54.840 0.015 0.000 0.819 296 L CB 1.488 43.561 42.059 0.024 0.000 1.227 296 L HN 0.301 nan 8.230 nan 0.000 0.417 297 T N -1.356 113.217 114.554 0.032 0.000 2.867 297 T HA -0.235 4.734 4.350 1.033 0.000 0.268 297 T C 1.656 176.369 174.700 0.021 0.000 1.057 297 T CA 1.461 63.570 62.100 0.014 0.000 1.136 297 T CB -0.411 68.468 68.868 0.019 0.000 0.874 297 T HN 0.671 nan 8.240 nan 0.000 0.466 298 Y N 1.803 122.094 120.300 -0.016 0.000 2.293 298 Y HA 0.153 5.322 4.550 1.033 0.000 0.291 298 Y C 2.034 177.981 175.900 0.079 0.000 1.137 298 Y CA 0.171 58.276 58.100 0.009 0.000 1.202 298 Y CB -0.530 37.948 38.460 0.030 0.000 0.990 298 Y HN 0.081 nan 8.280 nan 0.000 0.537 299 I N 1.442 121.562 120.570 -0.750 0.000 2.179 299 I HA -0.245 4.544 4.170 1.033 0.000 0.242 299 I C 2.166 178.139 176.117 -0.239 0.000 1.088 299 I CA 1.615 62.548 61.300 -0.612 0.000 1.357 299 I CB -1.033 36.662 38.000 -0.509 0.000 1.051 299 I HN 0.346 nan 8.210 nan 0.000 0.409 300 K N 0.433 120.740 120.400 -0.156 0.000 2.097 300 K HA -0.162 4.778 4.320 1.033 0.000 0.205 300 K C 1.692 178.270 176.600 -0.037 0.000 1.050 300 K CA 1.257 57.496 56.287 -0.080 0.000 0.938 300 K CB -0.087 32.377 32.500 -0.059 0.000 0.718 300 K HN 0.266 nan 8.250 nan 0.000 0.442 301 D N 0.956 121.348 120.400 -0.013 0.000 2.144 301 D HA -0.122 5.138 4.640 1.033 0.000 0.200 301 D C 1.805 178.154 176.300 0.081 0.000 0.978 301 D CA 0.749 54.766 54.000 0.028 0.000 0.833 301 D CB -0.061 40.753 40.800 0.023 0.000 0.961 301 D HN 0.012 nan 8.370 nan 0.000 0.470 302 L N 0.624 121.917 121.223 0.117 0.000 2.109 302 L HA 0.046 5.006 4.340 1.033 0.000 0.207 302 L C 2.065 178.963 176.870 0.047 0.000 1.086 302 L CA 1.279 56.205 54.840 0.143 0.000 0.760 302 L CB -0.483 41.683 42.059 0.177 0.000 0.910 302 L HN -0.059 nan 8.230 nan 0.000 0.437 303 A N -0.508 122.310 122.820 -0.004 0.000 1.898 303 A HA -0.067 4.873 4.320 1.033 0.000 0.216 303 A C 2.395 179.977 177.584 -0.004 0.000 1.181 303 A CA 1.584 53.608 52.037 -0.020 0.000 0.620 303 A CB -1.012 17.959 19.000 -0.049 0.000 0.819 303 A HN 0.515 nan 8.150 nan 0.000 0.442 304 A N -1.972 120.849 122.820 0.002 0.000 2.014 304 A HA 0.370 5.310 4.320 1.033 0.000 0.218 304 A C 1.870 179.466 177.584 0.021 0.000 1.163 304 A CA 1.563 53.605 52.037 0.007 0.000 0.652 304 A CB -0.760 18.242 19.000 0.004 0.000 0.808 304 A HN 1.947 nan 8.150 nan 0.000 0.449 305 G N -0.495 108.328 108.800 0.039 0.000 2.131 305 G HA2 -0.190 4.389 3.960 1.033 0.000 0.201 305 G HA3 -0.190 4.389 3.960 1.033 0.000 0.201 305 G C 0.201 175.141 174.900 0.066 0.000 1.000 305 G CA 0.366 45.498 45.100 0.053 0.000 0.680 305 G HN 0.978 nan 8.290 nan 0.000 0.514 306 K N -0.395 120.049 120.400 0.073 0.000 3.010 306 K HA 0.439 5.379 4.320 1.033 0.000 0.211 306 K C 0.146 176.795 176.600 0.082 0.000 1.146 306 K CA -1.074 55.250 56.287 0.061 0.000 1.070 306 K CB 0.435 32.948 32.500 0.022 0.000 0.908 306 K HN 0.271 nan 8.250 nan 0.000 0.463 307 Y N 2.794 123.101 120.300 0.012 0.000 2.713 307 Y HA -0.012 5.159 4.550 1.035 0.000 0.341 307 Y C -0.574 175.313 175.900 -0.022 0.000 1.167 307 Y CA 0.590 58.702 58.100 0.020 0.000 1.503 307 Y CB 0.379 38.875 38.460 0.060 0.000 1.199 307 Y HN 0.205 nan 8.280 nan 0.000 0.525 308 K N 7.489 127.726 120.400 -0.271 0.000 2.541 308 K HA 0.384 5.324 4.320 1.033 0.000 0.250 308 K C -1.575 174.755 176.600 -0.451 0.000 0.950 308 K CA -0.670 55.468 56.287 -0.248 0.000 0.805 308 K CB 0.941 33.358 32.500 -0.138 0.000 1.166 308 K HN 0.697 nan 8.250 nan 0.000 0.430 309 L N 5.545 126.447 121.223 -0.535 0.000 2.417 309 L HA 0.265 5.225 4.340 1.033 0.000 0.268 309 L C -1.544 174.917 176.870 -0.682 0.000 1.158 309 L CA -1.872 52.461 54.840 -0.845 0.000 0.819 309 L CB 0.729 41.997 42.059 -1.318 0.000 1.112 309 L HN 0.545 nan 8.230 nan 0.000 0.458 310 P HA -0.128 nan 4.420 nan 0.000 0.225 310 P C 0.467 177.776 177.300 0.015 0.000 1.148 310 P CA 1.012 64.012 63.100 -0.166 0.000 0.779 310 P CB 0.008 31.719 31.700 0.018 0.000 0.780 311 W N -1.589 119.743 121.300 0.055 0.000 3.132 311 W HA 0.431 5.710 4.660 1.031 0.000 0.364 311 W C 1.105 177.682 176.519 0.096 0.000 1.129 311 W CA -0.414 57.000 57.345 0.115 0.000 1.815 311 W CB -0.996 28.522 29.460 0.097 0.000 1.099 311 W HN -0.156 nan 8.180 nan 0.000 0.605 312 E N 1.381 121.525 120.200 -0.093 0.000 2.160 312 E HA -0.213 4.757 4.350 1.033 0.000 0.195 312 E C 0.892 177.489 176.600 -0.006 0.000 0.991 312 E CA 1.744 58.113 56.400 -0.051 0.000 0.810 312 E CB -0.055 29.569 29.700 -0.127 0.000 0.742 312 E HN 0.268 nan 8.360 nan 0.000 0.466 313 D N -0.464 119.879 120.400 -0.095 0.000 2.310 313 D HA -0.091 5.169 4.640 1.033 0.000 0.212 313 D C 1.128 177.251 176.300 -0.295 0.000 0.965 313 D CA 0.913 54.774 54.000 -0.232 0.000 0.879 313 D CB -0.026 40.561 40.800 -0.354 0.000 0.921 313 D HN 0.331 nan 8.370 nan 0.000 0.510 314 H N -1.045 118.085 119.070 0.101 0.000 2.594 314 H HA 0.250 5.426 4.556 1.033 0.000 0.279 314 H C 0.588 175.980 175.328 0.108 0.000 1.042 314 H CA -0.144 55.962 56.048 0.096 0.000 1.177 314 H CB 0.278 30.101 29.762 0.101 0.000 1.524 314 H HN 0.147 nan 8.280 nan 0.000 0.537 315 M N 0.713 120.429 119.600 0.193 0.000 2.242 315 M HA 0.066 5.166 4.480 1.033 0.000 0.344 315 M C 1.182 177.550 176.300 0.113 0.000 1.140 315 M CA 0.424 55.829 55.300 0.175 0.000 1.160 315 M CB 1.420 34.132 32.600 0.186 0.000 1.491 315 M HN 0.005 nan 8.290 nan 0.000 0.459 316 K N 1.778 122.237 120.400 0.099 0.000 2.276 316 K HA 0.293 5.233 4.320 1.033 0.000 0.198 316 K C -0.039 176.595 176.600 0.056 0.000 1.052 316 K CA 0.741 57.068 56.287 0.067 0.000 0.984 316 K CB 0.485 33.018 32.500 0.054 0.000 0.836 316 K HN 0.543 nan 8.250 nan 0.000 0.490 317 I N 1.716 122.327 120.570 0.068 0.000 2.428 317 I HA 0.164 4.954 4.170 1.033 0.000 0.279 317 I C 0.147 176.308 176.117 0.072 0.000 1.040 317 I CA -0.155 61.182 61.300 0.062 0.000 1.171 317 I CB 1.321 39.357 38.000 0.060 0.000 1.312 317 I HN -0.068 nan 8.210 nan 0.000 0.470 318 K N 3.234 123.670 120.400 0.060 0.000 2.402 318 K HA 0.176 5.116 4.320 1.033 0.000 0.204 318 K C -0.785 175.845 176.600 0.049 0.000 1.056 318 K CA -0.043 56.279 56.287 0.059 0.000 1.069 318 K CB 0.605 33.136 32.500 0.051 0.000 0.888 318 K HN 0.689 nan 8.250 nan 0.000 0.546 319 D N -2.302 118.127 120.400 0.049 0.000 2.583 319 D HA 0.169 5.429 4.640 1.033 0.000 0.248 319 D C 0.163 176.506 176.300 0.071 0.000 1.209 319 D CA -0.880 53.148 54.000 0.048 0.000 0.848 319 D CB 0.809 41.627 40.800 0.030 0.000 1.431 319 D HN -0.111 nan 8.370 nan 0.000 0.436 320 G N -0.718 108.140 108.800 0.097 0.000 3.474 320 G HA2 0.185 4.765 3.960 1.033 0.000 0.269 320 G HA3 0.185 4.765 3.960 1.033 0.000 0.269 320 G C 0.905 175.917 174.900 0.187 0.000 1.339 320 G CA 0.262 45.477 45.100 0.192 0.000 1.258 320 G HN 0.478 nan 8.290 nan 0.000 0.560 321 S N -0.007 115.741 115.700 0.079 0.000 2.402 321 S HA -0.064 5.026 4.470 1.033 0.000 0.229 321 S C 2.120 176.706 174.600 -0.024 0.000 1.021 321 S CA 0.450 58.658 58.200 0.015 0.000 0.974 321 S CB -0.191 63.003 63.200 -0.010 0.000 0.800 321 S HN 0.326 nan 8.310 nan 0.000 0.484 322 I N -0.358 120.198 120.570 -0.023 0.000 2.916 322 I HA -0.011 4.779 4.170 1.033 0.000 0.267 322 I C 0.711 176.644 176.117 -0.308 0.000 1.263 322 I CA 0.940 62.149 61.300 -0.151 0.000 1.471 322 I CB 0.057 37.959 38.000 -0.163 0.000 1.089 322 I HN 0.257 nan 8.210 nan 0.000 0.468 323 Y N 0.173 120.402 120.300 -0.119 0.000 2.658 323 Y HA 0.359 5.540 4.550 1.050 0.000 0.276 323 Y C 1.431 177.040 175.900 -0.486 0.000 1.167 323 Y CA 0.195 58.150 58.100 -0.240 0.000 1.230 323 Y CB 0.560 38.927 38.460 -0.155 0.000 1.144 323 Y HN 0.175 nan 8.280 nan 0.000 0.529 324 G N -0.597 108.055 108.800 -0.248 0.000 2.143 324 G HA2 -0.320 4.260 3.960 1.033 0.000 0.248 324 G HA3 -0.320 4.260 3.960 1.033 0.000 0.248 324 G C -0.485 174.234 174.900 -0.303 0.000 0.991 324 G CA -0.265 44.672 45.100 -0.273 0.000 0.689 324 G HN 0.255 nan 8.290 nan 0.000 0.522 325 Y N 1.047 121.305 120.300 -0.070 0.000 2.323 325 Y HA 0.532 5.688 4.550 1.010 0.000 0.331 325 Y C -1.349 174.341 175.900 -0.349 0.000 1.092 325 Y CA -2.784 55.170 58.100 -0.244 0.000 1.150 325 Y CB 1.153 39.517 38.460 -0.160 0.000 1.200 325 Y HN 0.010 nan 8.280 nan 0.000 0.472 326 P HA 0.034 nan 4.420 nan 0.000 0.269 326 P C 0.426 177.559 177.300 -0.280 0.000 1.215 326 P CA -0.118 62.788 63.100 -0.323 0.000 0.780 326 P CB 0.967 32.443 31.700 -0.373 0.000 0.898 327 T N -3.763 110.712 114.554 -0.132 0.000 3.134 327 T HA 0.042 5.012 4.350 1.033 0.000 0.260 327 T C 1.211 175.892 174.700 -0.030 0.000 1.027 327 T CA 0.482 62.544 62.100 -0.063 0.000 0.913 327 T CB -1.055 67.795 68.868 -0.030 0.000 1.046 327 T HN 0.461 nan 8.240 nan 0.000 0.553 328 T N -1.412 113.119 114.554 -0.038 0.000 2.896 328 T HA 0.497 5.467 4.350 1.033 0.000 0.263 328 T C 1.514 176.245 174.700 0.051 0.000 1.050 328 T CA 0.621 62.724 62.100 0.006 0.000 1.140 328 T CB -0.585 68.286 68.868 0.006 0.000 0.877 328 T HN 1.186 nan 8.240 nan 0.000 0.457 329 G N -0.003 108.857 108.800 0.099 0.000 2.396 329 G HA2 0.405 4.985 3.960 1.033 0.000 0.254 329 G HA3 0.405 4.985 3.960 1.033 0.000 0.254 329 G C 0.360 175.406 174.900 0.244 0.000 1.248 329 G CA -0.134 45.076 45.100 0.182 0.000 1.033 329 G HN 1.690 nan 8.290 nan 0.000 0.502 330 G N -0.355 108.556 108.800 0.185 0.000 2.569 330 G HA2 0.168 4.748 3.960 1.033 0.000 0.259 330 G HA3 0.168 4.748 3.960 1.033 0.000 0.259 330 G C 0.202 175.147 174.900 0.075 0.000 1.263 330 G CA 1.389 46.559 45.100 0.118 0.000 0.928 330 G HN 2.051 nan 8.290 nan 0.000 0.572 331 R N 0.424 120.937 120.500 0.022 0.000 2.297 331 R HA 0.686 5.646 4.340 1.033 0.000 0.308 331 R C -0.298 176.031 176.300 0.049 0.000 1.029 331 R CA -0.236 55.810 56.100 -0.090 0.000 0.929 331 R CB 0.074 30.324 30.300 -0.083 0.000 1.046 331 R HN 1.053 nan 8.270 nan 0.000 0.461 332 F N 0.756 120.694 119.950 -0.021 0.000 2.619 332 F HA 0.648 5.793 4.527 1.030 0.000 0.308 332 F C 0.712 176.519 175.800 0.011 0.000 1.097 332 F CA -0.849 57.154 58.000 0.005 0.000 0.953 332 F CB 1.597 40.613 39.000 0.027 0.000 1.287 332 F HN 0.596 nan 8.300 nan 0.000 0.446 333 G N 1.075 110.023 108.800 0.245 0.000 2.143 333 G HA2 -0.245 4.335 3.960 1.033 0.000 0.249 333 G HA3 -0.245 4.335 3.960 1.033 0.000 0.249 333 G C 0.293 175.236 174.900 0.071 0.000 0.981 333 G CA 0.047 45.247 45.100 0.167 0.000 0.665 333 G HN 1.001 nan 8.290 nan 0.000 0.528 334 K N 0.000 120.426 120.400 0.044 0.000 2.780 334 K HA 0.000 4.940 4.320 1.033 0.000 0.191 334 K CA 0.000 56.302 56.287 0.025 0.000 0.838 334 K CB 0.000 32.508 32.500 0.013 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543