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 3ken_1_A DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXX INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNKPEVN 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.483 175.510 -0.046 0.000 1.280 18 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 18 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 19 I N 0.035 120.579 120.570 -0.044 0.000 2.575 19 I HA 0.251 4.420 4.170 -0.002 0.000 0.285 19 I C 0.245 176.327 176.117 -0.058 0.000 1.085 19 I CA -0.264 61.005 61.300 -0.053 0.000 1.403 19 I CB 1.090 39.061 38.000 -0.048 0.000 1.409 19 I HN 0.473 nan 8.210 nan 0.000 0.557 20 Q N 4.874 124.636 119.800 -0.064 0.000 2.286 20 Q HA 0.449 4.788 4.340 -0.002 0.000 0.257 20 Q C -1.491 174.483 176.000 -0.044 0.000 0.941 20 Q CA -0.546 55.230 55.803 -0.045 0.000 0.912 20 Q CB 1.451 30.162 28.738 -0.045 0.000 1.192 20 Q HN 0.732 nan 8.270 nan 0.000 0.410 21 V N 5.151 125.075 119.914 0.016 0.000 2.577 21 V HA 0.495 4.614 4.120 -0.002 0.000 0.303 21 V C -0.419 175.739 176.094 0.107 0.000 1.042 21 V CA -0.662 61.669 62.300 0.051 0.000 0.872 21 V CB 1.725 33.628 31.823 0.133 0.000 0.998 21 V HN 0.681 nan 8.190 nan 0.000 0.423 22 V N 3.132 123.060 119.914 0.023 0.000 3.074 22 V HA 0.900 5.019 4.120 -0.002 0.000 0.314 22 V C -0.872 175.147 176.094 -0.125 0.000 1.117 22 V CA -0.797 61.515 62.300 0.021 0.000 1.014 22 V CB 2.259 34.189 31.823 0.178 0.000 1.057 22 V HN 0.475 nan 8.190 nan 0.000 0.438 23 V N 2.507 122.327 119.914 -0.156 0.000 2.604 23 V HA 0.679 4.798 4.120 -0.002 0.000 0.305 23 V C -0.183 175.947 176.094 0.061 0.000 1.043 23 V CA -0.614 61.563 62.300 -0.206 0.000 0.888 23 V CB 1.776 33.311 31.823 -0.480 0.000 0.995 23 V HN 1.051 nan 8.190 nan 0.000 0.429 24 R N 2.958 123.485 120.500 0.045 0.000 2.476 24 R HA 0.584 4.923 4.340 -0.002 0.000 0.305 24 R C -1.254 175.058 176.300 0.020 0.000 0.965 24 R CA -0.324 55.836 56.100 0.100 0.000 0.867 24 R CB 1.447 31.779 30.300 0.054 0.000 1.176 24 R HN 0.809 nan 8.270 nan 0.000 0.447 25 C N 6.148 125.458 119.300 0.017 0.000 2.295 25 C HA 0.531 4.990 4.460 -0.002 0.000 0.331 25 C C 0.424 175.377 174.990 -0.061 0.000 1.280 25 C CA -0.717 58.277 59.018 -0.040 0.000 1.746 25 C CB 0.150 27.860 27.740 -0.050 0.000 2.328 25 C HN 0.996 nan 8.230 nan 0.000 0.521 26 R N 7.033 127.469 120.500 -0.107 0.000 2.560 26 R HA 0.685 5.024 4.340 -0.002 0.000 0.270 26 R C -2.547 173.645 176.300 -0.180 0.000 1.074 26 R CA -0.950 55.063 56.100 -0.146 0.000 1.140 26 R CB 0.185 30.374 30.300 -0.184 0.000 1.073 26 R HN 0.534 nan 8.270 nan 0.000 0.527 27 P HA 0.087 nan 4.420 nan 0.000 0.278 27 P C -0.735 176.491 177.300 -0.123 0.000 1.258 27 P CA -0.482 62.540 63.100 -0.130 0.000 0.811 27 P CB 0.468 32.143 31.700 -0.041 0.000 1.063 28 F N 0.987 120.921 119.950 -0.027 0.000 2.553 28 F HA 0.015 4.541 4.527 -0.002 0.000 0.356 28 F C 1.652 177.432 175.800 -0.034 0.000 1.142 28 F CA 0.560 58.546 58.000 -0.022 0.000 1.322 28 F CB -0.016 38.982 39.000 -0.004 0.000 1.126 28 F HN 0.383 nan 8.300 nan 0.000 0.599 29 N N 1.397 120.207 118.700 0.185 0.000 2.502 29 N HA 0.228 4.967 4.740 -0.002 0.000 0.280 29 N C 0.331 175.890 175.510 0.081 0.000 1.223 29 N CA -0.754 52.345 53.050 0.082 0.000 0.966 29 N CB 0.503 39.011 38.487 0.034 0.000 1.203 29 N HN 0.384 nan 8.380 nan 0.000 0.565 30 L N -0.519 120.729 121.223 0.042 0.000 2.131 30 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 30 L C 2.144 179.024 176.870 0.018 0.000 1.092 30 L CA 1.948 56.803 54.840 0.025 0.000 0.759 30 L CB -1.806 40.263 42.059 0.016 0.000 0.903 30 L HN 0.877 nan 8.230 nan 0.000 0.435 31 A N -0.252 122.582 122.820 0.024 0.000 1.873 31 A HA -0.205 4.114 4.320 -0.002 0.000 0.215 31 A C 2.159 179.755 177.584 0.020 0.000 1.186 31 A CA 1.412 53.460 52.037 0.018 0.000 0.616 31 A CB -0.358 18.653 19.000 0.020 0.000 0.823 31 A HN 0.463 nan 8.150 nan 0.000 0.442 32 E N -0.374 119.857 120.200 0.052 0.000 2.077 32 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 32 E C 2.308 178.886 176.600 -0.037 0.000 0.989 32 E CA 1.291 57.731 56.400 0.067 0.000 0.800 32 E CB -0.191 29.656 29.700 0.246 0.000 0.746 32 E HN 0.544 nan 8.360 nan 0.000 0.452 33 R N 0.720 121.182 120.500 -0.063 0.000 2.096 33 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 33 R C 2.228 178.481 176.300 -0.079 0.000 1.127 33 R CA 0.806 56.828 56.100 -0.129 0.000 0.968 33 R CB -0.063 30.183 30.300 -0.090 0.000 0.861 33 R HN -0.043 nan 8.270 nan 0.000 0.440 34 K N 0.537 120.912 120.400 -0.042 0.000 2.147 34 K HA -0.066 4.253 4.320 -0.002 0.000 0.205 34 K C 1.676 178.254 176.600 -0.036 0.000 1.049 34 K CA 1.354 57.623 56.287 -0.031 0.000 0.936 34 K CB -0.102 32.389 32.500 -0.016 0.000 0.722 34 K HN 0.165 nan 8.250 nan 0.000 0.446 35 A N 0.412 123.209 122.820 -0.038 0.000 2.307 35 A HA 0.116 4.435 4.320 -0.002 0.000 0.218 35 A C 0.381 177.925 177.584 -0.067 0.000 1.228 35 A CA 0.261 52.273 52.037 -0.042 0.000 0.857 35 A CB -0.040 18.944 19.000 -0.026 0.000 0.897 35 A HN 0.173 nan 8.150 nan 0.000 0.495 36 S N -1.478 114.173 115.700 -0.082 0.000 3.641 36 S HA -0.175 4.294 4.470 -0.002 0.000 0.346 36 S C 0.582 175.115 174.600 -0.113 0.000 1.074 36 S CA 0.313 58.458 58.200 -0.092 0.000 1.026 36 S CB -2.304 60.854 63.200 -0.069 0.000 0.908 36 S HN 1.749 nan 8.310 nan 0.000 0.479 37 A N 1.064 123.801 122.820 -0.138 0.000 2.546 37 A HA 0.396 4.715 4.320 -0.002 0.000 0.243 37 A C 0.400 177.982 177.584 -0.004 0.000 1.063 37 A CA 0.542 52.538 52.037 -0.068 0.000 0.757 37 A CB 0.098 19.128 19.000 0.050 0.000 0.991 37 A HN 0.484 nan 8.150 nan 0.000 0.503 38 H N 0.797 119.885 119.070 0.030 0.000 2.488 38 H HA 0.523 5.078 4.556 -0.002 0.000 0.347 38 H C 0.469 175.981 175.328 0.306 0.000 1.174 38 H CA -0.345 55.754 56.048 0.084 0.000 1.307 38 H CB 1.512 31.311 29.762 0.063 0.000 1.517 38 H HN 0.632 nan 8.280 nan 0.000 0.554 39 S N 1.196 117.158 115.700 0.437 0.000 2.525 39 S HA 0.358 4.827 4.470 -0.002 0.000 0.278 39 S C 0.941 175.653 174.600 0.186 0.000 1.234 39 S CA -0.701 57.725 58.200 0.376 0.000 1.058 39 S CB -0.090 63.309 63.200 0.331 0.000 0.983 39 S HN 0.631 nan 8.310 nan 0.000 0.495 40 I N 1.929 122.572 120.570 0.122 0.000 3.966 40 I HA 0.512 4.681 4.170 -0.002 0.000 0.324 40 I C -1.081 175.073 176.117 0.062 0.000 1.517 40 I CA -0.477 60.877 61.300 0.090 0.000 1.117 40 I CB 0.719 38.773 38.000 0.089 0.000 1.190 40 I HN 0.236 nan 8.210 nan 0.000 0.466 41 V N 1.697 121.635 119.914 0.040 0.000 2.588 41 V HA 0.568 4.686 4.120 -0.002 0.000 0.304 41 V C -0.581 175.530 176.094 0.028 0.000 1.042 41 V CA -0.300 62.016 62.300 0.027 0.000 0.877 41 V CB 2.086 33.901 31.823 -0.014 0.000 0.996 41 V HN 0.163 nan 8.190 nan 0.000 0.425 42 E N 2.151 122.376 120.200 0.041 0.000 2.256 42 E HA 0.490 4.839 4.350 -0.002 0.000 0.268 42 E C -1.485 175.141 176.600 0.042 0.000 0.877 42 E CA -0.297 56.125 56.400 0.037 0.000 0.757 42 E CB 2.099 31.821 29.700 0.038 0.000 1.183 42 E HN 0.675 nan 8.360 nan 0.000 0.418 43 C N 1.849 121.167 119.300 0.031 0.000 2.379 43 C HA 0.428 4.887 4.460 -0.002 0.000 0.323 43 C C -0.077 174.924 174.990 0.018 0.000 1.262 43 C CA -0.738 58.297 59.018 0.029 0.000 1.581 43 C CB 0.893 28.643 27.740 0.018 0.000 2.221 43 C HN 0.563 nan 8.230 nan 0.000 0.497 44 D N 3.876 124.286 120.400 0.017 0.000 2.438 44 D HA 0.246 4.885 4.640 -0.002 0.000 0.257 44 D C -1.317 174.972 176.300 -0.019 0.000 1.148 44 D CA -1.639 52.364 54.000 0.004 0.000 0.902 44 D CB 1.551 42.359 40.800 0.014 0.000 1.062 44 D HN 0.248 nan 8.370 nan 0.000 0.518 45 P HA -0.168 nan 4.420 nan 0.000 0.215 45 P C 1.604 178.862 177.300 -0.069 0.000 1.153 45 P CA 0.602 63.645 63.100 -0.094 0.000 0.853 45 P CB 0.593 32.234 31.700 -0.098 0.000 0.788 46 V N 1.177 121.068 119.914 -0.039 0.000 2.233 46 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 46 V C 2.704 178.784 176.094 -0.022 0.000 1.050 46 V CA 2.077 64.360 62.300 -0.028 0.000 1.010 46 V CB -1.267 30.547 31.823 -0.016 0.000 0.637 46 V HN 0.073 nan 8.190 nan 0.000 0.444 47 R N -0.163 120.329 120.500 -0.013 0.000 2.307 47 R HA 0.054 4.393 4.340 -0.002 0.000 0.199 47 R C 0.445 176.746 176.300 0.002 0.000 1.000 47 R CA 0.037 56.134 56.100 -0.005 0.000 1.023 47 R CB -0.128 30.172 30.300 0.000 0.000 0.908 47 R HN 0.517 nan 8.270 nan 0.000 0.473 48 K N 1.228 121.625 120.400 -0.004 0.000 3.148 48 K HA -0.215 4.104 4.320 -0.002 0.000 0.267 48 K C -0.946 175.706 176.600 0.087 0.000 0.996 48 K CA 0.950 57.245 56.287 0.013 0.000 0.737 48 K CB -1.313 31.192 32.500 0.009 0.000 1.308 48 K HN 0.415 nan 8.250 nan 0.000 0.470 49 E N -0.299 119.954 120.200 0.088 0.000 2.359 49 E HA 0.616 4.965 4.350 -0.002 0.000 0.266 49 E C -0.706 175.998 176.600 0.173 0.000 0.920 49 E CA -1.251 55.237 56.400 0.146 0.000 0.788 49 E CB 2.513 32.260 29.700 0.079 0.000 1.279 49 E HN -0.029 nan 8.360 nan 0.000 0.438 50 V N 1.116 121.185 119.914 0.258 0.000 2.577 50 V HA 0.406 4.525 4.120 -0.002 0.000 0.303 50 V C -0.713 175.520 176.094 0.232 0.000 1.042 50 V CA -0.618 61.820 62.300 0.230 0.000 0.872 50 V CB 1.837 33.826 31.823 0.277 0.000 0.998 50 V HN 0.587 nan 8.190 nan 0.000 0.423 51 S N 3.441 119.229 115.700 0.148 0.000 2.502 51 S HA 0.792 5.261 4.470 -0.002 0.000 0.304 51 S C -0.958 173.710 174.600 0.113 0.000 1.097 51 S CA -0.431 57.840 58.200 0.118 0.000 1.045 51 S CB 1.596 64.833 63.200 0.061 0.000 1.019 51 S HN 0.491 nan 8.310 nan 0.000 0.481 52 V N 5.508 125.499 119.914 0.129 0.000 2.417 52 V HA 0.514 4.633 4.120 -0.002 0.000 0.291 52 V C 0.319 176.462 176.094 0.081 0.000 1.024 52 V CA -0.936 61.431 62.300 0.113 0.000 0.861 52 V CB 1.431 33.347 31.823 0.155 0.000 0.985 52 V HN 0.867 nan 8.190 nan 0.000 0.436 53 R N 2.528 123.070 120.500 0.070 0.000 2.296 53 R HA 0.272 4.611 4.340 -0.002 0.000 0.323 53 R C 0.965 177.302 176.300 0.063 0.000 1.067 53 R CA 0.632 56.767 56.100 0.059 0.000 0.946 53 R CB 0.745 31.082 30.300 0.062 0.000 0.991 53 R HN 0.951 nan 8.270 nan 0.000 0.448 54 T N -0.208 114.378 114.554 0.053 0.000 3.003 54 T HA 0.180 4.528 4.350 -0.002 0.000 0.261 54 T C 1.087 175.813 174.700 0.043 0.000 1.003 54 T CA 0.181 62.312 62.100 0.052 0.000 0.917 54 T CB 0.967 69.866 68.868 0.052 0.000 1.084 54 T HN 0.549 nan 8.240 nan 0.000 0.522 55 G N 0.124 108.947 108.800 0.039 0.000 3.453 55 G HA2 0.514 4.473 3.960 -0.002 0.000 0.263 55 G HA3 0.514 4.473 3.960 -0.002 0.000 0.263 55 G C 1.131 176.053 174.900 0.037 0.000 1.060 55 G CA 0.157 45.277 45.100 0.034 0.000 0.793 55 G HN 0.702 nan 8.290 nan 0.000 0.532 56 G N 1.301 110.130 108.800 0.048 0.000 2.684 56 G HA2 -0.428 3.531 3.960 -0.002 0.000 0.358 56 G HA3 -0.428 3.531 3.960 -0.002 0.000 0.358 56 G C 1.356 176.287 174.900 0.052 0.000 1.164 56 G CA 1.192 46.325 45.100 0.056 0.000 0.935 56 G HN 0.473 nan 8.290 nan 0.000 0.574 57 L N 0.923 122.171 121.223 0.041 0.000 2.354 57 L HA 0.314 4.653 4.340 -0.002 0.000 0.212 57 L C 3.314 180.200 176.870 0.026 0.000 1.091 57 L CA 1.136 55.997 54.840 0.035 0.000 0.828 57 L CB -0.407 41.669 42.059 0.029 0.000 0.973 57 L HN 0.605 nan 8.230 nan 0.000 0.461 58 A N -0.772 122.063 122.820 0.024 0.000 1.855 58 A HA -0.110 4.209 4.320 -0.002 0.000 0.213 58 A C 0.706 178.301 177.584 0.018 0.000 1.195 58 A CA 1.121 53.169 52.037 0.019 0.000 0.610 58 A CB -0.048 18.962 19.000 0.018 0.000 0.837 58 A HN 0.292 nan 8.150 nan 0.000 0.444 59 D N -1.154 119.258 120.400 0.020 0.000 2.421 59 D HA 0.303 4.941 4.640 -0.002 0.000 0.254 59 D C 0.384 176.696 176.300 0.021 0.000 1.238 59 D CA -0.453 53.557 54.000 0.017 0.000 0.919 59 D CB 0.835 41.643 40.800 0.015 0.000 1.152 59 D HN -0.093 nan 8.370 nan 0.000 0.552 60 K N 1.056 121.467 120.400 0.020 0.000 2.365 60 K HA -0.036 4.283 4.320 -0.002 0.000 0.199 60 K C 1.562 178.172 176.600 0.017 0.000 1.045 60 K CA 0.622 56.922 56.287 0.022 0.000 0.962 60 K CB 0.020 32.532 32.500 0.019 0.000 0.759 60 K HN 0.475 nan 8.250 nan 0.000 0.469 61 S N -0.606 115.102 115.700 0.012 0.000 2.486 61 S HA 0.036 4.505 4.470 -0.002 0.000 0.220 61 S C 1.148 175.752 174.600 0.007 0.000 1.011 61 S CA -0.237 57.968 58.200 0.008 0.000 0.921 61 S CB 0.046 63.248 63.200 0.004 0.000 0.785 61 S HN 0.079 nan 8.310 nan 0.000 0.517 62 S N 1.491 117.196 115.700 0.010 0.000 2.558 62 S HA 0.374 4.843 4.470 -0.002 0.000 0.291 62 S C -0.088 174.519 174.600 0.012 0.000 1.306 62 S CA -0.126 58.079 58.200 0.008 0.000 1.056 62 S CB 0.050 63.257 63.200 0.012 0.000 0.836 62 S HN 0.615 nan 8.310 nan 0.000 0.504 63 R N 1.960 122.461 120.500 0.002 0.000 2.712 63 R HA 0.387 4.726 4.340 -0.002 0.000 0.272 63 R C -1.589 174.699 176.300 -0.020 0.000 1.032 63 R CA -0.884 55.220 56.100 0.006 0.000 0.874 63 R CB 1.548 31.852 30.300 0.006 0.000 1.256 63 R HN 0.550 nan 8.270 nan 0.000 0.468 64 K N 1.055 121.449 120.400 -0.010 0.000 2.545 64 K HA 0.372 4.691 4.320 -0.002 0.000 0.252 64 K C -1.379 175.139 176.600 -0.137 0.000 0.948 64 K CA -0.405 55.821 56.287 -0.101 0.000 0.827 64 K CB 2.410 34.915 32.500 0.008 0.000 1.128 64 K HN 0.432 nan 8.250 nan 0.000 0.429 65 T N 2.696 117.065 114.554 -0.309 0.000 2.794 65 T HA 0.468 4.817 4.350 -0.002 0.000 0.280 65 T C -1.043 173.374 174.700 -0.472 0.000 0.987 65 T CA -0.442 61.530 62.100 -0.214 0.000 0.993 65 T CB 0.395 69.195 68.868 -0.114 0.000 0.939 65 T HN 0.247 nan 8.240 nan 0.000 0.449 66 Y N 0.436 120.721 120.300 -0.024 0.000 2.536 66 Y HA 0.550 5.100 4.550 -0.001 0.000 0.347 66 Y C 0.608 176.430 175.900 -0.130 0.000 1.000 66 Y CA -1.100 56.907 58.100 -0.156 0.000 1.051 66 Y CB 1.857 40.249 38.460 -0.113 0.000 1.259 66 Y HN 0.451 nan 8.280 nan 0.000 0.468 67 T N 3.402 117.882 114.554 -0.124 0.000 2.779 67 T HA 0.642 4.991 4.350 -0.002 0.000 0.280 67 T C -1.032 173.444 174.700 -0.373 0.000 0.987 67 T CA -0.517 61.519 62.100 -0.106 0.000 0.966 67 T CB 0.189 69.031 68.868 -0.043 0.000 0.933 67 T HN 0.303 nan 8.240 nan 0.000 0.442 68 F N 0.361 120.365 119.950 0.090 0.000 2.654 68 F HA 0.399 4.925 4.527 -0.001 0.000 0.334 68 F C 1.413 177.204 175.800 -0.015 0.000 1.078 68 F CA -1.182 56.840 58.000 0.036 0.000 0.986 68 F CB 1.099 40.123 39.000 0.040 0.000 1.362 68 F HN 0.415 nan 8.300 nan 0.000 0.498 69 D N 0.355 120.864 120.400 0.180 0.000 2.178 69 D HA -0.037 4.602 4.640 -0.002 0.000 0.201 69 D C 0.208 176.526 176.300 0.030 0.000 0.980 69 D CA 1.818 55.858 54.000 0.066 0.000 0.842 69 D CB 0.233 41.059 40.800 0.043 0.000 0.948 69 D HN 0.273 nan 8.370 nan 0.000 0.472 70 M N -0.233 119.385 119.600 0.031 0.000 2.465 70 M HA 0.301 4.780 4.480 -0.002 0.000 0.284 70 M C -1.560 174.602 176.300 -0.229 0.000 1.212 70 M CA -0.571 54.637 55.300 -0.153 0.000 0.910 70 M CB 3.822 36.309 32.600 -0.188 0.000 1.725 70 M HN -0.430 nan 8.290 nan 0.000 0.477 71 V N 2.260 121.908 119.914 -0.443 0.000 2.638 71 V HA 0.601 4.720 4.120 -0.002 0.000 0.306 71 V C -1.572 174.176 176.094 -0.578 0.000 1.052 71 V CA -0.533 61.570 62.300 -0.329 0.000 0.885 71 V CB 2.147 33.912 31.823 -0.097 0.000 0.999 71 V HN 0.645 nan 8.190 nan 0.000 0.424 72 F N 2.556 122.499 119.950 -0.012 0.000 2.460 72 F HA 0.712 5.238 4.527 -0.001 0.000 0.341 72 F C 0.958 176.751 175.800 -0.012 0.000 1.130 72 F CA -0.473 57.524 58.000 -0.005 0.000 0.962 72 F CB 1.740 40.737 39.000 -0.004 0.000 1.171 72 F HN 0.608 nan 8.300 nan 0.000 0.436 73 G N 0.969 109.845 108.800 0.127 0.000 2.611 73 G HA2 0.379 4.337 3.960 -0.002 0.000 0.273 73 G HA3 0.379 4.337 3.960 -0.002 0.000 0.273 73 G C 0.996 175.932 174.900 0.061 0.000 1.305 73 G CA -0.125 45.017 45.100 0.069 0.000 1.010 73 G HN 0.829 nan 8.290 nan 0.000 0.509 74 A N -0.527 122.302 122.820 0.014 0.000 2.024 74 A HA -0.075 4.244 4.320 -0.002 0.000 0.220 74 A C 2.516 180.108 177.584 0.014 0.000 1.164 74 A CA 2.643 54.672 52.037 -0.015 0.000 0.643 74 A CB -0.610 18.361 19.000 -0.048 0.000 0.806 74 A HN 1.247 nan 8.150 nan 0.000 0.451 75 S N -1.258 114.466 115.700 0.040 0.000 2.593 75 S HA 0.062 4.531 4.470 -0.002 0.000 0.217 75 S C 0.666 175.307 174.600 0.068 0.000 0.966 75 S CA 0.467 58.697 58.200 0.050 0.000 0.914 75 S CB -0.776 62.454 63.200 0.050 0.000 0.776 75 S HN 0.338 nan 8.310 nan 0.000 0.523 76 T N 3.494 118.104 114.554 0.092 0.000 2.908 76 T HA 0.235 4.584 4.350 -0.002 0.000 0.301 76 T C -0.019 174.731 174.700 0.084 0.000 1.019 76 T CA 0.285 62.456 62.100 0.118 0.000 1.152 76 T CB 0.369 69.352 68.868 0.191 0.000 0.966 76 T HN 0.178 nan 8.240 nan 0.000 0.540 77 K N 2.415 122.858 120.400 0.072 0.000 2.095 77 K HA 0.296 4.615 4.320 -0.002 0.000 0.252 77 K C 1.512 178.131 176.600 0.031 0.000 0.977 77 K CA -0.680 55.646 56.287 0.065 0.000 0.900 77 K CB 0.727 33.255 32.500 0.046 0.000 1.060 77 K HN 0.351 nan 8.250 nan 0.000 0.449 78 Q N 1.034 120.850 119.800 0.028 0.000 2.118 78 Q HA -0.251 4.088 4.340 -0.002 0.000 0.211 78 Q C 1.795 177.781 176.000 -0.025 0.000 0.998 78 Q CA 1.777 57.556 55.803 -0.039 0.000 0.872 78 Q CB -0.405 28.261 28.738 -0.120 0.000 0.925 78 Q HN 0.706 nan 8.270 nan 0.000 0.414 79 I N 1.015 121.575 120.570 -0.017 0.000 2.361 79 I HA -0.264 3.905 4.170 -0.002 0.000 0.251 79 I C 1.205 177.359 176.117 0.061 0.000 1.133 79 I CA 1.208 62.519 61.300 0.019 0.000 1.413 79 I CB 0.001 37.995 38.000 -0.011 0.000 1.073 79 I HN 0.085 nan 8.210 nan 0.000 0.424 80 D N 0.214 120.635 120.400 0.034 0.000 2.117 80 D HA -0.146 4.493 4.640 -0.002 0.000 0.198 80 D C 2.335 178.623 176.300 -0.021 0.000 0.982 80 D CA 1.268 55.300 54.000 0.052 0.000 0.828 80 D CB -0.288 40.566 40.800 0.090 0.000 0.967 80 D HN 0.260 nan 8.370 nan 0.000 0.464 81 V N 0.722 120.530 119.914 -0.177 0.000 2.407 81 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 81 V C 2.217 178.206 176.094 -0.175 0.000 1.055 81 V CA 1.378 63.438 62.300 -0.400 0.000 1.049 81 V CB -0.625 30.963 31.823 -0.392 0.000 0.662 81 V HN 0.180 nan 8.190 nan 0.000 0.455 82 Y N 1.059 121.281 120.300 -0.129 0.000 2.163 82 Y HA -0.215 4.334 4.550 -0.002 0.000 0.288 82 Y C 2.754 178.635 175.900 -0.032 0.000 1.136 82 Y CA 1.830 59.886 58.100 -0.072 0.000 1.147 82 Y CB -0.148 38.279 38.460 -0.054 0.000 0.987 82 Y HN 0.073 nan 8.280 nan 0.000 0.509 83 R N -0.567 119.981 120.500 0.080 0.000 2.083 83 R HA -0.152 4.187 4.340 -0.002 0.000 0.237 83 R C 2.428 178.714 176.300 -0.024 0.000 1.137 83 R CA 1.841 57.965 56.100 0.041 0.000 0.951 83 R CB -0.480 29.879 30.300 0.098 0.000 0.851 83 R HN 0.252 nan 8.270 nan 0.000 0.434 84 S N -0.149 115.569 115.700 0.030 0.000 2.371 84 S HA -0.057 4.412 4.470 -0.002 0.000 0.224 84 S C 2.039 176.667 174.600 0.048 0.000 1.029 84 S CA 1.131 59.389 58.200 0.097 0.000 0.978 84 S CB 0.080 63.474 63.200 0.323 0.000 0.833 84 S HN 0.070 nan 8.310 nan 0.000 0.466 85 V N 0.926 120.824 119.914 -0.027 0.000 2.436 85 V HA 0.031 4.150 4.120 -0.002 0.000 0.240 85 V C 2.236 178.231 176.094 -0.166 0.000 1.040 85 V CA 0.833 63.096 62.300 -0.061 0.000 1.052 85 V CB -0.543 31.233 31.823 -0.077 0.000 0.707 85 V HN 0.302 nan 8.190 nan 0.000 0.469 86 V N -1.053 118.665 119.914 -0.327 0.000 2.323 86 V HA -0.221 3.898 4.120 -0.002 0.000 0.244 86 V C 2.571 178.409 176.094 -0.428 0.000 1.041 86 V CA 1.775 63.807 62.300 -0.447 0.000 1.025 86 V CB -0.863 30.485 31.823 -0.790 0.000 0.656 86 V HN 0.586 nan 8.190 nan 0.000 0.451 87 C N 0.453 119.450 119.300 -0.504 0.000 2.363 87 C HA -0.160 4.299 4.460 -0.002 0.000 0.274 87 C C 0.762 175.672 174.990 -0.134 0.000 1.183 87 C CA 2.160 61.026 59.018 -0.253 0.000 1.771 87 C CB -1.934 25.725 27.740 -0.135 0.000 2.059 87 C HN 0.458 nan 8.230 nan 0.000 0.455 88 P HA -0.080 nan 4.420 nan 0.000 0.215 88 P C 1.445 178.699 177.300 -0.078 0.000 1.153 88 P CA 1.455 64.509 63.100 -0.077 0.000 0.853 88 P CB -0.180 31.480 31.700 -0.066 0.000 0.788 89 I N -1.466 119.047 120.570 -0.095 0.000 2.226 89 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 89 I C 2.193 178.281 176.117 -0.049 0.000 1.100 89 I CA 1.055 62.309 61.300 -0.076 0.000 1.374 89 I CB -0.669 37.283 38.000 -0.080 0.000 1.057 89 I HN -0.071 nan 8.210 nan 0.000 0.413 90 L N 0.641 121.828 121.223 -0.059 0.000 2.131 90 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 90 L C 1.902 178.764 176.870 -0.012 0.000 1.092 90 L CA 1.930 56.757 54.840 -0.022 0.000 0.759 90 L CB -0.808 41.245 42.059 -0.009 0.000 0.903 90 L HN 0.195 nan 8.230 nan 0.000 0.435 91 D N -0.527 119.860 120.400 -0.021 0.000 2.117 91 D HA -0.153 4.486 4.640 -0.002 0.000 0.198 91 D C 2.016 178.331 176.300 0.025 0.000 0.982 91 D CA 0.991 54.987 54.000 -0.006 0.000 0.828 91 D CB 0.074 40.867 40.800 -0.013 0.000 0.967 91 D HN 0.389 nan 8.370 nan 0.000 0.464 92 E N 0.622 120.833 120.200 0.019 0.000 2.077 92 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 92 E C 2.489 179.194 176.600 0.175 0.000 0.989 92 E CA 0.335 56.780 56.400 0.076 0.000 0.800 92 E CB -0.417 29.245 29.700 -0.063 0.000 0.746 92 E HN 0.171 nan 8.360 nan 0.000 0.452 93 V N 1.741 121.708 119.914 0.087 0.000 2.295 93 V HA -0.237 3.881 4.120 -0.002 0.000 0.246 93 V C 2.463 178.583 176.094 0.043 0.000 1.049 93 V CA 1.538 63.883 62.300 0.075 0.000 1.024 93 V CB -0.489 31.358 31.823 0.040 0.000 0.648 93 V HN 0.204 nan 8.190 nan 0.000 0.447 94 I N -0.812 119.769 120.570 0.017 0.000 2.454 94 I HA -0.260 3.909 4.170 -0.002 0.000 0.254 94 I C 2.269 178.385 176.117 -0.003 0.000 1.156 94 I CA 1.539 62.830 61.300 -0.015 0.000 1.433 94 I CB -0.227 37.750 38.000 -0.038 0.000 1.082 94 I HN 0.300 nan 8.210 nan 0.000 0.432 95 M N -0.067 119.561 119.600 0.046 0.000 2.659 95 M HA 0.064 4.543 4.480 -0.002 0.000 0.243 95 M C 1.241 177.505 176.300 -0.060 0.000 1.111 95 M CA 0.776 56.101 55.300 0.042 0.000 1.070 95 M CB 0.182 32.879 32.600 0.162 0.000 1.525 95 M HN 0.476 nan 8.290 nan 0.000 0.517 96 G N -0.176 108.585 108.800 -0.066 0.000 2.134 96 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.209 96 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.209 96 G C -0.389 174.367 174.900 -0.239 0.000 0.993 96 G CA -0.536 44.463 45.100 -0.169 0.000 0.669 96 G HN 0.401 nan 8.290 nan 0.000 0.519 97 Y N 0.373 120.654 120.300 -0.033 0.000 2.458 97 Y HA 0.641 5.190 4.550 -0.002 0.000 0.322 97 Y C 0.648 176.534 175.900 -0.023 0.000 1.259 97 Y CA -1.009 57.075 58.100 -0.027 0.000 1.302 97 Y CB 0.950 39.397 38.460 -0.022 0.000 1.314 97 Y HN 0.050 nan 8.280 nan 0.000 0.509 98 N N 0.723 119.537 118.700 0.190 0.000 2.424 98 N HA 0.414 5.153 4.740 -0.002 0.000 0.271 98 N C -1.525 174.042 175.510 0.094 0.000 0.985 98 N CA -0.203 52.907 53.050 0.101 0.000 0.921 98 N CB 1.191 39.718 38.487 0.067 0.000 1.149 98 N HN 0.463 nan 8.380 nan 0.000 0.492 99 C N 0.644 119.987 119.300 0.071 0.000 2.707 99 C HA 0.721 5.180 4.460 -0.002 0.000 0.313 99 C C 0.184 175.210 174.990 0.060 0.000 1.209 99 C CA -0.560 58.486 59.018 0.046 0.000 1.635 99 C CB 1.833 29.587 27.740 0.022 0.000 2.206 99 C HN 0.572 nan 8.230 nan 0.000 0.485 100 T N 2.320 116.907 114.554 0.055 0.000 2.881 100 T HA 0.634 4.983 4.350 -0.002 0.000 0.290 100 T C -0.911 173.822 174.700 0.054 0.000 1.000 100 T CA -0.158 62.001 62.100 0.098 0.000 0.978 100 T CB 0.851 69.817 68.868 0.163 0.000 0.997 100 T HN 0.480 nan 8.240 nan 0.000 0.443 101 I N 4.496 125.116 120.570 0.084 0.000 2.447 101 I HA 0.579 4.748 4.170 -0.002 0.000 0.287 101 I C -1.038 175.166 176.117 0.145 0.000 1.023 101 I CA -1.042 60.266 61.300 0.013 0.000 1.083 101 I CB 1.293 39.297 38.000 0.007 0.000 1.245 101 I HN 0.611 nan 8.210 nan 0.000 0.434 102 F N 4.408 124.399 119.950 0.069 0.000 2.588 102 F HA 0.931 5.457 4.527 -0.002 0.000 0.314 102 F C -0.476 175.382 175.800 0.097 0.000 1.069 102 F CA -1.292 56.761 58.000 0.088 0.000 0.931 102 F CB 1.264 40.328 39.000 0.105 0.000 1.260 102 F HN 0.360 nan 8.300 nan 0.000 0.465 103 A N 2.459 125.505 122.820 0.376 0.000 2.292 103 A HA 0.626 4.945 4.320 -0.002 0.000 0.319 103 A C -2.030 175.750 177.584 0.327 0.000 1.206 103 A CA -0.558 51.633 52.037 0.257 0.000 0.835 103 A CB 0.262 19.346 19.000 0.140 0.000 1.164 103 A HN 0.886 nan 8.150 nan 0.000 0.505 104 Y N 1.602 122.001 120.300 0.165 0.000 2.376 104 Y HA 0.621 5.170 4.550 -0.002 0.000 0.340 104 Y C 0.236 176.140 175.900 0.006 0.000 0.965 104 Y CA 0.309 58.471 58.100 0.103 0.000 1.078 104 Y CB 1.897 40.453 38.460 0.160 0.000 1.193 104 Y HN 1.219 nan 8.280 nan 0.000 0.452 105 G N 4.536 113.089 108.800 -0.412 0.000 2.340 105 G HA2 0.140 4.099 3.960 -0.002 0.000 0.298 105 G HA3 0.140 4.099 3.960 -0.002 0.000 0.298 105 G C -2.023 172.711 174.900 -0.276 0.000 1.498 105 G CA -1.187 43.777 45.100 -0.226 0.000 0.847 105 G HN 0.768 nan 8.290 nan 0.000 0.594 106 Q N 0.210 119.908 119.800 -0.170 0.000 2.361 106 Q HA 0.373 4.712 4.340 -0.002 0.000 0.276 106 Q C 0.305 176.238 176.000 -0.112 0.000 1.022 106 Q CA 0.168 55.888 55.803 -0.139 0.000 0.898 106 Q CB 0.329 29.017 28.738 -0.083 0.000 1.246 106 Q HN 0.493 nan 8.270 nan 0.000 0.410 107 T N 3.042 117.533 114.554 -0.106 0.000 2.905 107 T HA 0.210 4.559 4.350 -0.002 0.000 0.299 107 T C 0.975 175.641 174.700 -0.056 0.000 1.024 107 T CA 1.079 63.131 62.100 -0.079 0.000 1.151 107 T CB 0.120 68.947 68.868 -0.069 0.000 0.987 107 T HN 0.970 nan 8.240 nan 0.000 0.535 108 G N 2.526 111.300 108.800 -0.045 0.000 2.195 108 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.246 108 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.246 108 G C 0.992 175.862 174.900 -0.050 0.000 0.984 108 G CA 0.731 45.809 45.100 -0.038 0.000 0.633 108 G HN 1.002 nan 8.290 nan 0.000 0.525 109 T N -2.009 112.513 114.554 -0.053 0.000 3.100 109 T HA 0.456 4.805 4.350 -0.002 0.000 0.253 109 T C 2.046 176.716 174.700 -0.051 0.000 1.118 109 T CA 1.601 63.665 62.100 -0.060 0.000 1.058 109 T CB 0.470 69.303 68.868 -0.057 0.000 0.953 109 T HN 2.185 nan 8.240 nan 0.000 0.515 110 G N 1.111 109.899 108.800 -0.019 0.000 2.151 110 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.140 110 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.140 110 G C 0.660 175.618 174.900 0.097 0.000 1.020 110 G CA 0.098 45.223 45.100 0.042 0.000 0.688 110 G HN 0.463 nan 8.290 nan 0.000 0.500 111 K N -0.127 120.304 120.400 0.052 0.000 1.985 111 K HA -0.053 4.266 4.320 -0.002 0.000 0.210 111 K C 2.568 179.212 176.600 0.072 0.000 1.047 111 K CA 1.957 58.276 56.287 0.054 0.000 0.932 111 K CB -0.365 32.146 32.500 0.019 0.000 0.716 111 K HN 0.263 nan 8.250 nan 0.000 0.439 112 T N 1.298 115.894 114.554 0.070 0.000 2.746 112 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 112 T C 1.537 176.285 174.700 0.079 0.000 1.039 112 T CA 1.303 63.441 62.100 0.063 0.000 1.142 112 T CB -0.402 68.501 68.868 0.058 0.000 0.866 112 T HN 0.194 nan 8.240 nan 0.000 0.444 113 F N 1.854 121.795 119.950 -0.015 0.000 2.154 113 F HA -0.193 4.333 4.527 -0.002 0.000 0.301 113 F C 2.374 178.160 175.800 -0.024 0.000 1.087 113 F CA 1.389 59.379 58.000 -0.017 0.000 1.274 113 F CB -0.518 38.471 39.000 -0.018 0.000 1.009 113 F HN 0.074 nan 8.300 nan 0.000 0.485 114 T N 0.360 114.978 114.554 0.106 0.000 2.851 114 T HA -0.081 4.268 4.350 -0.002 0.000 0.262 114 T C 1.942 176.607 174.700 -0.058 0.000 1.043 114 T CA 1.304 63.408 62.100 0.007 0.000 1.140 114 T CB -0.024 68.878 68.868 0.058 0.000 0.872 114 T HN 0.102 nan 8.240 nan 0.000 0.446 115 M N 1.038 120.624 119.600 -0.024 0.000 2.236 115 M HA 0.124 4.603 4.480 -0.002 0.000 0.266 115 M C 1.837 178.086 176.300 -0.085 0.000 1.070 115 M CA 1.429 56.711 55.300 -0.030 0.000 1.137 115 M CB -0.773 31.836 32.600 0.015 0.000 1.378 115 M HN 0.335 nan 8.290 nan 0.000 0.426 116 E N -0.902 119.238 120.200 -0.101 0.000 2.306 116 E HA 0.365 4.714 4.350 -0.002 0.000 0.201 116 E C 0.998 177.491 176.600 -0.178 0.000 0.874 116 E CA 0.402 56.721 56.400 -0.135 0.000 0.972 116 E CB 0.603 30.246 29.700 -0.095 0.000 0.957 116 E HN 0.446 nan 8.360 nan 0.000 0.492 117 G N 1.482 110.133 108.800 -0.248 0.000 2.615 117 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 117 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 117 G C -0.726 174.035 174.900 -0.232 0.000 1.339 117 G CA -0.239 44.598 45.100 -0.439 0.000 0.884 117 G HN 0.172 nan 8.290 nan 0.000 0.559 118 E N -0.769 119.315 120.200 -0.193 0.000 2.446 118 E HA 0.616 4.965 4.350 -0.002 0.000 0.276 118 E C -0.560 176.049 176.600 0.014 0.000 0.969 118 E CA -1.193 55.191 56.400 -0.027 0.000 0.800 118 E CB 1.511 31.253 29.700 0.071 0.000 1.341 118 E HN 0.384 nan 8.360 nan 0.000 0.460 119 R N 0.687 121.228 120.500 0.067 0.000 2.312 119 R HA 0.412 4.751 4.340 -0.002 0.000 0.311 119 R C -0.586 175.782 176.300 0.113 0.000 1.004 119 R CA -0.408 55.758 56.100 0.110 0.000 0.902 119 R CB 1.518 31.905 30.300 0.146 0.000 1.073 119 R HN 0.434 nan 8.270 nan 0.000 0.457 120 S N 4.653 120.436 115.700 0.138 0.000 2.564 120 S HA 0.218 4.687 4.470 -0.002 0.000 0.278 120 S C -1.895 172.781 174.600 0.126 0.000 1.333 120 S CA -0.841 57.456 58.200 0.161 0.000 1.048 120 S CB 0.653 64.026 63.200 0.289 0.000 0.900 120 S HN 0.416 nan 8.310 nan 0.000 0.505 121 P HA 0.029 nan 4.420 nan 0.000 0.267 121 P C -0.066 177.259 177.300 0.042 0.000 1.200 121 P CA -0.097 63.041 63.100 0.064 0.000 0.772 121 P CB 0.232 31.963 31.700 0.053 0.000 0.855 122 N N 0.191 118.909 118.700 0.030 0.000 5.925 122 N HA -0.201 4.538 4.740 -0.002 0.000 0.361 122 N C 1.034 176.545 175.510 0.002 0.000 0.922 122 N CA 0.621 53.677 53.050 0.010 0.000 1.177 122 N CB -1.191 37.291 38.487 -0.008 0.000 0.806 122 N HN 0.475 nan 8.380 nan 0.000 0.456 123 E N 1.096 121.283 120.200 -0.021 0.000 1.992 123 E HA -0.167 4.182 4.350 -0.002 0.000 0.202 123 E C 1.396 177.957 176.600 -0.064 0.000 1.007 123 E CA 1.942 58.321 56.400 -0.034 0.000 0.857 123 E CB -0.363 29.308 29.700 -0.048 0.000 0.796 123 E HN 0.741 nan 8.360 nan 0.000 0.486 124 E N -2.079 118.036 120.200 -0.142 0.000 4.201 124 E HA -0.279 4.070 4.350 -0.002 0.000 0.197 124 E C -0.672 175.668 176.600 -0.434 0.000 1.283 124 E CA 2.224 58.425 56.400 -0.332 0.000 2.240 124 E CB -1.141 28.375 29.700 -0.307 0.000 1.878 124 E HN 0.311 nan 8.360 nan 0.000 0.315 125 Y N -0.287 119.997 120.300 -0.027 0.000 2.524 125 Y HA 0.557 5.106 4.550 -0.002 0.000 0.344 125 Y C 0.629 176.493 175.900 -0.061 0.000 1.012 125 Y CA -0.215 57.857 58.100 -0.047 0.000 1.068 125 Y CB 1.926 40.361 38.460 -0.041 0.000 1.249 125 Y HN 0.184 nan 8.280 nan 0.000 0.468 126 T N 2.386 116.985 114.554 0.075 0.000 2.849 126 T HA 0.032 4.381 4.350 -0.002 0.000 0.284 126 T C 1.108 175.778 174.700 -0.050 0.000 1.004 126 T CA -0.523 61.550 62.100 -0.045 0.000 1.021 126 T CB 0.415 69.198 68.868 -0.141 0.000 1.013 126 T HN 0.842 nan 8.240 nan 0.000 0.527 127 W N 2.699 123.895 121.300 -0.173 0.000 2.374 127 W HA -0.053 4.606 4.660 -0.002 0.000 0.288 127 W C 1.077 177.520 176.519 -0.127 0.000 1.218 127 W CA 1.139 58.416 57.345 -0.113 0.000 1.245 127 W CB -0.532 28.882 29.460 -0.077 0.000 1.126 127 W HN 0.806 nan 8.180 nan 0.000 0.545 128 E N 0.472 120.044 120.200 -1.047 0.000 2.347 128 E HA -0.125 4.224 4.350 -0.002 0.000 0.196 128 E C 1.531 177.744 176.600 -0.645 0.000 1.008 128 E CA 0.888 56.568 56.400 -1.200 0.000 0.852 128 E CB 0.019 28.896 29.700 -1.371 0.000 0.783 128 E HN 0.262 nan 8.360 nan 0.000 0.505 129 E N 0.567 120.530 120.200 -0.394 0.000 2.526 129 E HA 0.027 4.376 4.350 -0.002 0.000 0.208 129 E C -0.163 176.246 176.600 -0.318 0.000 0.997 129 E CA -0.007 56.227 56.400 -0.277 0.000 0.961 129 E CB 0.296 29.915 29.700 -0.134 0.000 1.030 129 E HN 0.092 nan 8.360 nan 0.000 0.483 130 D N 2.376 122.632 120.400 -0.241 0.000 2.487 130 D HA -0.018 4.620 4.640 -0.002 0.000 0.243 130 D C -1.571 174.513 176.300 -0.359 0.000 1.154 130 D CA -1.373 52.456 54.000 -0.283 0.000 0.876 130 D CB 1.602 42.371 40.800 -0.051 0.000 1.161 130 D HN -0.100 nan 8.370 nan 0.000 0.478 131 P HA -0.036 nan 4.420 nan 0.000 0.219 131 P C 1.399 178.586 177.300 -0.187 0.000 1.150 131 P CA 0.688 63.592 63.100 -0.327 0.000 0.814 131 P CB 0.219 31.718 31.700 -0.334 0.000 0.787 132 L N -1.640 119.492 121.223 -0.152 0.000 2.610 132 L HA 0.125 4.464 4.340 -0.002 0.000 0.232 132 L C 1.146 177.856 176.870 -0.266 0.000 1.149 132 L CA -0.422 54.330 54.840 -0.148 0.000 0.872 132 L CB -0.892 41.153 42.059 -0.023 0.000 0.992 132 L HN -0.112 nan 8.230 nan 0.000 0.447 133 A N 0.573 123.280 122.820 -0.189 0.000 2.511 133 A HA 0.457 4.776 4.320 -0.002 0.000 0.242 133 A C 0.803 178.255 177.584 -0.220 0.000 1.069 133 A CA 0.401 52.343 52.037 -0.158 0.000 0.763 133 A CB 0.135 19.093 19.000 -0.070 0.000 1.001 133 A HN 0.271 nan 8.150 nan 0.000 0.498 134 G N 0.219 108.889 108.800 -0.216 0.000 2.543 134 G HA2 0.424 4.383 3.960 -0.002 0.000 0.267 134 G HA3 0.424 4.383 3.960 -0.002 0.000 0.267 134 G C 0.948 175.793 174.900 -0.093 0.000 1.406 134 G CA -0.355 44.624 45.100 -0.202 0.000 1.048 134 G HN 0.633 nan 8.290 nan 0.000 0.548 135 I N -0.215 120.330 120.570 -0.043 0.000 2.208 135 I HA -0.171 3.998 4.170 -0.002 0.000 0.245 135 I C 2.608 178.737 176.117 0.020 0.000 1.097 135 I CA 1.024 62.362 61.300 0.062 0.000 1.363 135 I CB -0.222 37.802 38.000 0.040 0.000 1.051 135 I HN 0.347 nan 8.210 nan 0.000 0.413 136 I N 1.071 121.571 120.570 -0.116 0.000 2.113 136 I HA -0.188 3.981 4.170 -0.002 0.000 0.238 136 I C -0.181 175.854 176.117 -0.135 0.000 1.070 136 I CA 1.544 62.688 61.300 -0.260 0.000 1.332 136 I CB -1.855 35.791 38.000 -0.590 0.000 1.044 136 I HN 0.169 nan 8.210 nan 0.000 0.402 137 P HA -0.176 nan 4.420 nan 0.000 0.215 137 P C 1.455 178.876 177.300 0.201 0.000 1.153 137 P CA 1.683 64.841 63.100 0.098 0.000 0.853 137 P CB -0.217 31.569 31.700 0.142 0.000 0.788 138 R N -0.585 119.925 120.500 0.017 0.000 2.096 138 R HA -0.054 4.285 4.340 -0.002 0.000 0.235 138 R C 2.484 178.725 176.300 -0.098 0.000 1.127 138 R CA 1.918 57.907 56.100 -0.185 0.000 0.968 138 R CB -1.201 28.751 30.300 -0.580 0.000 0.861 138 R HN 0.241 nan 8.270 nan 0.000 0.440 139 T N 1.592 116.216 114.554 0.118 0.000 2.737 139 T HA -0.061 4.288 4.350 -0.002 0.000 0.265 139 T C 1.896 176.721 174.700 0.209 0.000 1.038 139 T CA 0.975 63.229 62.100 0.256 0.000 1.144 139 T CB -0.145 68.870 68.868 0.245 0.000 0.866 139 T HN 0.120 nan 8.240 nan 0.000 0.434 140 L N 0.296 121.659 121.223 0.233 0.000 2.131 140 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 140 L C 2.659 179.809 176.870 0.467 0.000 1.092 140 L CA 1.382 56.415 54.840 0.322 0.000 0.759 140 L CB -0.671 41.593 42.059 0.343 0.000 0.903 140 L HN 0.469 nan 8.230 nan 0.000 0.435 141 H N -0.194 119.088 119.070 0.352 0.000 2.326 141 H HA -0.142 4.413 4.556 -0.002 0.000 0.301 141 H C 2.165 177.611 175.328 0.196 0.000 1.081 141 H CA 1.328 57.562 56.048 0.309 0.000 1.334 141 H CB 0.384 30.204 29.762 0.097 0.000 1.385 141 H HN 0.304 nan 8.280 nan 0.000 0.504 142 Q N 0.831 120.668 119.800 0.062 0.000 2.084 142 Q HA -0.099 4.240 4.340 -0.002 0.000 0.202 142 Q C 2.745 178.721 176.000 -0.041 0.000 0.978 142 Q CA 0.879 56.671 55.803 -0.018 0.000 0.844 142 Q CB -0.279 28.528 28.738 0.116 0.000 0.898 142 Q HN 0.597 nan 8.270 nan 0.000 0.426 143 I N -0.081 120.471 120.570 -0.029 0.000 2.151 143 I HA -0.302 3.867 4.170 -0.002 0.000 0.243 143 I C 1.914 177.825 176.117 -0.344 0.000 1.080 143 I CA 1.352 62.531 61.300 -0.202 0.000 1.339 143 I CB -0.321 37.529 38.000 -0.250 0.000 1.039 143 I HN 0.083 nan 8.210 nan 0.000 0.409 144 F N 0.620 120.555 119.950 -0.026 0.000 2.206 144 F HA -0.149 4.377 4.527 -0.002 0.000 0.298 144 F C 2.579 178.338 175.800 -0.069 0.000 1.090 144 F CA 1.391 59.406 58.000 0.025 0.000 1.323 144 F CB -0.478 38.606 39.000 0.140 0.000 1.028 144 F HN 0.086 nan 8.300 nan 0.000 0.492 145 E N 0.711 120.910 120.200 -0.003 0.000 2.015 145 E HA -0.208 4.141 4.350 -0.002 0.000 0.191 145 E C 2.103 178.660 176.600 -0.073 0.000 0.991 145 E CA 1.316 57.670 56.400 -0.076 0.000 0.802 145 E CB 0.009 29.583 29.700 -0.210 0.000 0.759 145 E HN 0.302 nan 8.360 nan 0.000 0.447 146 K N 0.258 120.595 120.400 -0.106 0.000 2.032 146 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 146 K C 2.279 178.780 176.600 -0.164 0.000 1.048 146 K CA 1.410 57.632 56.287 -0.109 0.000 0.927 146 K CB -0.154 32.286 32.500 -0.100 0.000 0.712 146 K HN 0.221 nan 8.250 nan 0.000 0.441 147 L N 0.465 121.493 121.223 -0.325 0.000 2.240 147 L HA -0.102 4.237 4.340 -0.002 0.000 0.211 147 L C 2.231 178.945 176.870 -0.259 0.000 1.106 147 L CA 0.898 55.436 54.840 -0.504 0.000 0.793 147 L CB -0.468 40.825 42.059 -1.276 0.000 0.927 147 L HN 0.240 nan 8.230 nan 0.000 0.446 148 T N -1.224 113.295 114.554 -0.058 0.000 2.770 148 T HA -0.088 4.261 4.350 -0.002 0.000 0.258 148 T C 0.637 175.397 174.700 0.101 0.000 1.039 148 T CA 0.855 63.069 62.100 0.191 0.000 1.143 148 T CB -0.167 68.857 68.868 0.261 0.000 0.866 148 T HN 0.232 nan 8.240 nan 0.000 0.428 149 D N 2.287 122.714 120.400 0.045 0.000 2.982 149 D HA 0.107 4.746 4.640 -0.002 0.000 0.238 149 D C 0.780 177.089 176.300 0.014 0.000 1.168 149 D CA 0.156 54.175 54.000 0.030 0.000 0.947 149 D CB -0.354 40.455 40.800 0.014 0.000 1.147 149 D HN 0.409 nan 8.370 nan 0.000 0.450 150 N N -0.203 118.511 118.700 0.024 0.000 1.856 150 N HA -0.047 4.692 4.740 -0.002 0.000 0.223 150 N C 0.887 176.418 175.510 0.034 0.000 1.438 150 N CA 0.703 53.759 53.050 0.011 0.000 0.693 150 N CB 0.552 39.023 38.487 -0.027 0.000 1.051 150 N HN 0.287 nan 8.380 nan 0.000 0.563 151 G N 1.221 110.063 108.800 0.069 0.000 2.509 151 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.256 151 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.256 151 G C -0.503 174.478 174.900 0.135 0.000 1.152 151 G CA 0.511 45.667 45.100 0.093 0.000 0.951 151 G HN 0.894 nan 8.290 nan 0.000 0.559 152 T N 0.358 114.982 114.554 0.116 0.000 0.559 152 T HA -0.069 4.280 4.350 -0.002 0.000 0.772 152 T C -0.081 174.783 174.700 0.273 0.000 0.992 152 T CA 1.501 63.691 62.100 0.149 0.000 4.066 152 T CB -0.527 68.401 68.868 0.100 0.000 2.296 152 T HN 0.896 nan 8.240 nan 0.000 0.396 153 E N 1.870 122.188 120.200 0.197 0.000 2.259 153 E HA 0.545 4.893 4.350 -0.002 0.000 0.281 153 E C 0.177 176.932 176.600 0.258 0.000 1.037 153 E CA -0.390 56.111 56.400 0.167 0.000 0.854 153 E CB 0.548 30.297 29.700 0.082 0.000 1.051 153 E HN 0.543 nan 8.360 nan 0.000 0.409 154 F N -0.347 119.633 119.950 0.049 0.000 2.668 154 F HA 0.597 5.123 4.527 -0.002 0.000 0.309 154 F C -0.970 174.862 175.800 0.053 0.000 1.117 154 F CA -1.052 56.974 58.000 0.044 0.000 0.951 154 F CB 1.362 40.367 39.000 0.009 0.000 1.323 154 F HN 0.222 nan 8.300 nan 0.000 0.451 155 S N 1.437 117.201 115.700 0.108 0.000 2.547 155 S HA 0.836 5.305 4.470 -0.002 0.000 0.281 155 S C -1.698 172.975 174.600 0.122 0.000 1.118 155 S CA -0.679 57.524 58.200 0.006 0.000 0.947 155 S CB 1.492 64.666 63.200 -0.044 0.000 1.053 155 S HN 0.820 nan 8.310 nan 0.000 0.482 156 V N 2.792 122.764 119.914 0.097 0.000 2.513 156 V HA 0.657 4.776 4.120 -0.002 0.000 0.299 156 V C -0.168 175.961 176.094 0.057 0.000 1.035 156 V CA -0.608 61.748 62.300 0.094 0.000 0.889 156 V CB 1.666 33.520 31.823 0.052 0.000 0.988 156 V HN 0.997 nan 8.190 nan 0.000 0.440 157 K N 3.351 123.780 120.400 0.049 0.000 2.443 157 K HA 0.803 5.122 4.320 -0.002 0.000 0.252 157 K C -1.244 175.353 176.600 -0.006 0.000 0.933 157 K CA -0.546 55.745 56.287 0.006 0.000 0.792 157 K CB 2.242 34.736 32.500 -0.010 0.000 1.185 157 K HN 0.640 nan 8.250 nan 0.000 0.425 158 V N -0.206 119.679 119.914 -0.049 0.000 3.001 158 V HA 0.860 4.979 4.120 -0.002 0.000 0.314 158 V C -0.910 175.029 176.094 -0.258 0.000 1.099 158 V CA -0.578 61.618 62.300 -0.173 0.000 0.989 158 V CB 1.635 33.377 31.823 -0.136 0.000 1.040 158 V HN 0.876 nan 8.190 nan 0.000 0.434 159 S N 2.751 118.176 115.700 -0.458 0.000 2.556 159 S HA 0.855 5.324 4.470 -0.002 0.000 0.271 159 S C -1.488 172.824 174.600 -0.479 0.000 1.135 159 S CA -0.710 57.285 58.200 -0.340 0.000 0.858 159 S CB 1.839 64.928 63.200 -0.185 0.000 1.114 159 S HN 1.896 nan 8.310 nan 0.000 0.468 160 L N 2.615 123.701 121.223 -0.229 0.000 2.504 160 L HA 0.730 5.068 4.340 -0.002 0.000 0.265 160 L C -1.598 175.285 176.870 0.023 0.000 0.975 160 L CA -0.557 54.232 54.840 -0.085 0.000 0.864 160 L CB 1.221 43.311 42.059 0.052 0.000 1.212 160 L HN 0.955 nan 8.230 nan 0.000 0.416 161 L N 1.427 122.679 121.223 0.049 0.000 2.303 161 L HA 0.884 5.223 4.340 -0.002 0.000 0.266 161 L C -0.671 176.284 176.870 0.143 0.000 1.011 161 L CA -0.307 54.587 54.840 0.090 0.000 0.818 161 L CB 1.935 44.022 42.059 0.047 0.000 1.326 161 L HN 0.530 nan 8.230 nan 0.000 0.435 162 E N 1.684 122.009 120.200 0.208 0.000 2.317 162 E HA 0.592 4.941 4.350 -0.002 0.000 0.270 162 E C -1.361 175.408 176.600 0.281 0.000 0.885 162 E CA -0.593 55.959 56.400 0.253 0.000 0.760 162 E CB 3.017 32.915 29.700 0.330 0.000 1.227 162 E HN 0.557 nan 8.360 nan 0.000 0.434 163 I N 2.393 123.103 120.570 0.234 0.000 2.362 163 I HA 0.330 4.499 4.170 -0.002 0.000 0.289 163 I C -1.185 175.093 176.117 0.268 0.000 0.994 163 I CA -0.858 60.572 61.300 0.215 0.000 1.158 163 I CB 0.870 38.965 38.000 0.158 0.000 1.315 163 I HN 0.480 nan 8.210 nan 0.000 0.451 164 Y N 6.805 127.223 120.300 0.196 0.000 2.332 164 Y HA 0.264 4.813 4.550 -0.002 0.000 0.325 164 Y C 0.375 176.379 175.900 0.174 0.000 1.054 164 Y CA -0.888 57.306 58.100 0.158 0.000 1.119 164 Y CB 1.054 39.667 38.460 0.255 0.000 1.168 164 Y HN 0.712 nan 8.280 nan 0.000 0.439 165 N N 3.853 122.356 118.700 -0.329 0.000 2.735 165 N HA -0.223 4.516 4.740 -0.002 0.000 0.248 165 N C -0.372 175.123 175.510 -0.025 0.000 1.083 165 N CA 1.664 54.595 53.050 -0.198 0.000 0.703 165 N CB -0.620 37.781 38.487 -0.142 0.000 1.005 165 N HN 0.828 nan 8.380 nan 0.000 0.550 166 E N -2.561 117.631 120.200 -0.014 0.000 2.971 166 E HA -0.251 4.098 4.350 -0.002 0.000 0.278 166 E C -0.717 175.858 176.600 -0.041 0.000 1.009 166 E CA 1.459 57.847 56.400 -0.020 0.000 0.862 166 E CB -1.580 28.101 29.700 -0.031 0.000 1.436 166 E HN 0.832 nan 8.360 nan 0.000 0.434 167 E N -0.271 119.912 120.200 -0.028 0.000 2.207 167 E HA 0.546 4.895 4.350 -0.002 0.000 0.270 167 E C -0.411 175.965 176.600 -0.373 0.000 0.927 167 E CA -0.959 55.319 56.400 -0.203 0.000 0.799 167 E CB 1.220 30.805 29.700 -0.192 0.000 1.172 167 E HN -0.133 nan 8.360 nan 0.000 0.404 168 L N 2.952 123.874 121.223 -0.502 0.000 2.305 168 L HA 0.434 4.773 4.340 -0.002 0.000 0.284 168 L C -1.093 175.437 176.870 -0.566 0.000 1.013 168 L CA -0.071 54.534 54.840 -0.392 0.000 0.819 168 L CB 0.369 42.318 42.059 -0.184 0.000 1.227 168 L HN 0.442 nan 8.230 nan 0.000 0.417 169 F N 1.052 121.053 119.950 0.085 0.000 2.480 169 F HA 0.414 4.940 4.527 -0.002 0.000 0.329 169 F C 0.352 176.183 175.800 0.053 0.000 1.091 169 F CA -0.806 57.236 58.000 0.069 0.000 0.972 169 F CB 1.571 40.627 39.000 0.094 0.000 1.150 169 F HN 0.339 nan 8.300 nan 0.000 0.467 170 D N 3.198 123.716 120.400 0.198 0.000 2.427 170 D HA 0.252 4.891 4.640 -0.002 0.000 0.226 170 D C 0.653 177.011 176.300 0.095 0.000 1.076 170 D CA -0.070 53.995 54.000 0.108 0.000 0.849 170 D CB 1.033 41.869 40.800 0.059 0.000 1.052 170 D HN 0.532 nan 8.370 nan 0.000 0.515 171 L N 3.003 124.279 121.223 0.088 0.000 2.376 171 L HA -0.010 4.329 4.340 -0.002 0.000 0.219 171 L C 1.649 178.535 176.870 0.027 0.000 1.133 171 L CA 0.641 55.516 54.840 0.058 0.000 0.816 171 L CB 0.046 42.150 42.059 0.074 0.000 0.933 171 L HN 0.427 nan 8.230 nan 0.000 0.449 172 L N -1.218 120.015 121.223 0.017 0.000 2.667 172 L HA 0.147 4.486 4.340 -0.002 0.000 0.232 172 L C 0.787 177.657 176.870 0.000 0.000 1.138 172 L CA -0.277 54.563 54.840 -0.000 0.000 0.921 172 L CB -0.347 41.701 42.059 -0.019 0.000 1.180 172 L HN 0.208 nan 8.230 nan 0.000 0.487 173 N N 1.710 120.416 118.700 0.010 0.000 2.479 173 N HA 0.057 4.796 4.740 -0.002 0.000 0.257 173 N C -1.692 173.822 175.510 0.007 0.000 1.232 173 N CA -0.955 52.101 53.050 0.011 0.000 0.920 173 N CB 1.832 40.333 38.487 0.023 0.000 1.105 173 N HN -0.150 nan 8.380 nan 0.000 0.444 174 P HA -0.064 nan 4.420 nan 0.000 0.219 174 P C -0.016 177.286 177.300 0.004 0.000 1.150 174 P CA 0.744 63.846 63.100 0.004 0.000 0.814 174 P CB 0.041 31.744 31.700 0.005 0.000 0.787 175 S N -0.453 115.252 115.700 0.008 0.000 2.549 175 S HA 0.067 4.536 4.470 -0.002 0.000 0.283 175 S C 1.407 176.009 174.600 0.003 0.000 1.320 175 S CA 0.083 58.288 58.200 0.008 0.000 1.058 175 S CB 0.528 63.737 63.200 0.015 0.000 0.882 175 S HN 0.178 nan 8.310 nan 0.000 0.498 176 S N 0.287 115.986 115.700 -0.002 0.000 2.474 176 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 176 S C 0.303 174.894 174.600 -0.016 0.000 0.997 176 S CA 0.505 58.699 58.200 -0.010 0.000 0.949 176 S CB -0.458 62.736 63.200 -0.012 0.000 0.766 176 S HN 0.839 nan 8.310 nan 0.000 0.517 177 D N 1.931 122.328 120.400 -0.006 0.000 2.373 177 D HA 0.286 4.925 4.640 -0.002 0.000 0.227 177 D C 1.298 177.601 176.300 0.004 0.000 1.091 177 D CA -0.453 53.541 54.000 -0.010 0.000 0.840 177 D CB 1.820 42.621 40.800 0.002 0.000 1.060 177 D HN 0.050 nan 8.370 nan 0.000 0.502 178 V N 2.233 122.128 119.914 -0.031 0.000 2.759 178 V HA -0.132 3.987 4.120 -0.002 0.000 0.256 178 V C 1.729 177.865 176.094 0.070 0.000 1.080 178 V CA 1.789 64.075 62.300 -0.023 0.000 1.101 178 V CB -1.025 30.707 31.823 -0.152 0.000 0.698 178 V HN 0.536 nan 8.190 nan 0.000 0.477 179 S N -0.590 115.140 115.700 0.048 0.000 2.607 179 S HA 0.038 4.507 4.470 -0.002 0.000 0.224 179 S C 0.717 175.497 174.600 0.299 0.000 0.969 179 S CA -0.054 58.274 58.200 0.213 0.000 0.927 179 S CB -0.738 62.514 63.200 0.086 0.000 0.772 179 S HN 0.700 nan 8.310 nan 0.000 0.533 180 E N 2.441 122.751 120.200 0.183 0.000 2.351 180 E HA 0.169 4.518 4.350 -0.002 0.000 0.266 180 E C -0.194 176.466 176.600 0.099 0.000 1.031 180 E CA 0.202 56.670 56.400 0.114 0.000 0.911 180 E CB 0.569 30.311 29.700 0.070 0.000 0.986 180 E HN 0.525 nan 8.360 nan 0.000 0.446 181 R N 2.477 122.988 120.500 0.017 0.000 2.410 181 R HA 0.403 4.742 4.340 -0.002 0.000 0.288 181 R C 0.363 176.609 176.300 -0.090 0.000 1.051 181 R CA -0.559 55.472 56.100 -0.115 0.000 1.021 181 R CB 0.869 31.063 30.300 -0.176 0.000 1.032 181 R HN 0.303 nan 8.270 nan 0.000 0.481 182 L N 1.526 122.670 121.223 -0.133 0.000 2.454 182 L HA 0.317 4.656 4.340 -0.002 0.000 0.256 182 L C 0.334 177.136 176.870 -0.112 0.000 1.136 182 L CA -0.388 54.401 54.840 -0.085 0.000 0.804 182 L CB 0.796 42.809 42.059 -0.076 0.000 1.181 182 L HN 0.467 nan 8.230 nan 0.000 0.469 183 Q N 0.699 120.443 119.800 -0.092 0.000 2.484 183 Q HA 0.609 4.947 4.340 -0.002 0.000 0.285 183 Q C -1.282 174.565 176.000 -0.254 0.000 1.097 183 Q CA -0.709 54.981 55.803 -0.190 0.000 0.802 183 Q CB 3.180 31.835 28.738 -0.138 0.000 1.444 183 Q HN 0.478 nan 8.270 nan 0.000 0.429 184 M N 1.666 120.970 119.600 -0.492 0.000 2.464 184 M HA 0.633 5.112 4.480 -0.002 0.000 0.308 184 M C -1.929 173.933 176.300 -0.730 0.000 1.127 184 M CA -0.440 54.619 55.300 -0.402 0.000 0.913 184 M CB 1.212 33.662 32.600 -0.249 0.000 1.689 184 M HN 0.612 nan 8.290 nan 0.000 0.445 185 F N 0.712 120.652 119.950 -0.017 0.000 2.631 185 F HA 0.393 4.919 4.527 -0.002 0.000 0.308 185 F C -0.337 175.455 175.800 -0.014 0.000 1.097 185 F CA -0.881 57.111 58.000 -0.013 0.000 0.952 185 F CB 1.429 40.422 39.000 -0.012 0.000 1.307 185 F HN 0.450 nan 8.300 nan 0.000 0.450 186 D N 1.285 121.801 120.400 0.194 0.000 2.455 186 D HA -0.008 4.631 4.640 -0.002 0.000 0.241 186 D C -0.543 175.809 176.300 0.087 0.000 1.138 186 D CA 0.412 54.470 54.000 0.097 0.000 0.877 186 D CB 0.852 41.696 40.800 0.072 0.000 1.187 186 D HN 0.378 nan 8.370 nan 0.000 0.451 187 D N 2.558 122.988 120.400 0.049 0.000 2.338 187 D HA 0.087 4.725 4.640 -0.002 0.000 0.255 187 D C -1.638 174.674 176.300 0.019 0.000 1.237 187 D CA -1.932 52.088 54.000 0.034 0.000 0.883 187 D CB 1.386 42.197 40.800 0.018 0.000 1.087 187 D HN -0.000 nan 8.370 nan 0.000 0.485 188 P HA -0.141 nan 4.420 nan 0.000 0.216 188 P C 0.200 177.502 177.300 0.002 0.000 1.150 188 P CA 1.196 64.299 63.100 0.005 0.000 0.843 188 P CB 0.085 31.783 31.700 -0.003 0.000 0.787 189 R N -0.822 119.680 120.500 0.002 0.000 3.863 189 R HA 0.355 4.694 4.340 -0.002 0.000 0.304 189 R C -0.259 176.038 176.300 -0.004 0.000 1.485 189 R CA -0.285 55.815 56.100 -0.001 0.000 1.355 189 R CB -0.686 29.614 30.300 -0.001 0.000 1.457 189 R HN -0.028 nan 8.270 nan 0.000 0.669 190 N N 1.849 120.546 118.700 -0.006 0.000 5.121 190 N HA -0.061 4.678 4.740 -0.002 0.000 0.158 190 N C -0.010 175.491 175.510 -0.017 0.000 1.033 190 N CA -0.344 52.698 53.050 -0.013 0.000 1.122 190 N CB 1.186 39.664 38.487 -0.015 0.000 1.541 190 N HN 0.413 nan 8.380 nan 0.000 0.993 191 K N 1.918 122.306 120.400 -0.021 0.000 2.209 191 K HA -0.073 4.246 4.320 -0.002 0.000 0.204 191 K C 0.959 177.531 176.600 -0.048 0.000 1.048 191 K CA 1.104 57.377 56.287 -0.023 0.000 0.940 191 K CB 0.150 32.639 32.500 -0.019 0.000 0.729 191 K HN 0.534 nan 8.250 nan 0.000 0.451 192 R N 0.486 120.944 120.500 -0.071 0.000 2.700 192 R HA 0.326 4.665 4.340 -0.002 0.000 0.399 192 R C -0.351 175.884 176.300 -0.109 0.000 1.115 192 R CA -0.478 55.545 56.100 -0.127 0.000 1.058 192 R CB 0.975 31.161 30.300 -0.191 0.000 1.389 192 R HN 0.116 nan 8.270 nan 0.000 0.582 193 G N 0.568 109.332 108.800 -0.061 0.000 2.569 193 G HA2 0.587 4.546 3.960 -0.002 0.000 0.300 193 G HA3 0.587 4.546 3.960 -0.002 0.000 0.300 193 G C -0.788 174.100 174.900 -0.020 0.000 1.269 193 G CA -0.568 44.508 45.100 -0.041 0.000 0.959 193 G HN 0.156 nan 8.290 nan 0.000 0.478 194 V N -1.658 118.250 119.914 -0.011 0.000 3.102 194 V HA 0.772 4.891 4.120 -0.002 0.000 0.312 194 V C -0.541 175.568 176.094 0.025 0.000 1.135 194 V CA -1.260 61.045 62.300 0.010 0.000 1.022 194 V CB 1.849 33.666 31.823 -0.010 0.000 1.056 194 V HN 0.680 nan 8.190 nan 0.000 0.436 195 I N 2.747 123.353 120.570 0.060 0.000 2.441 195 I HA 0.458 4.627 4.170 -0.002 0.000 0.295 195 I C -0.874 175.288 176.117 0.075 0.000 0.994 195 I CA -0.725 60.619 61.300 0.072 0.000 1.144 195 I CB 2.016 40.078 38.000 0.103 0.000 1.314 195 I HN 0.452 nan 8.210 nan 0.000 0.445 196 I N 6.261 126.857 120.570 0.045 0.000 2.310 196 I HA 0.220 4.389 4.170 -0.002 0.000 0.287 196 I C 0.377 176.526 176.117 0.055 0.000 1.073 196 I CA -0.480 60.835 61.300 0.025 0.000 1.216 196 I CB 0.308 38.306 38.000 -0.003 0.000 1.415 196 I HN 0.547 nan 8.210 nan 0.000 0.480 197 K N 4.184 124.650 120.400 0.109 0.000 2.416 197 K HA 0.318 4.637 4.320 -0.002 0.000 0.283 197 K C 1.144 177.783 176.600 0.065 0.000 1.037 197 K CA 0.929 57.289 56.287 0.122 0.000 0.995 197 K CB 0.495 33.139 32.500 0.240 0.000 0.938 197 K HN 0.888 nan 8.250 nan 0.000 0.475 198 G N 3.001 111.829 108.800 0.045 0.000 2.194 198 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.236 198 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.236 198 G C -0.175 174.735 174.900 0.016 0.000 0.987 198 G CA 0.014 45.131 45.100 0.028 0.000 0.635 198 G HN 0.564 nan 8.290 nan 0.000 0.520 199 L N 1.539 122.769 121.223 0.012 0.000 2.490 199 L HA 0.620 4.959 4.340 -0.002 0.000 0.274 199 L C 0.505 177.372 176.870 -0.004 0.000 1.201 199 L CA -0.230 54.611 54.840 0.001 0.000 0.869 199 L CB 0.950 43.006 42.059 -0.006 0.000 1.123 199 L HN 0.290 nan 8.230 nan 0.000 0.484 200 E N 4.106 124.300 120.200 -0.010 0.000 2.089 200 E HA 0.208 4.557 4.350 -0.002 0.000 0.284 200 E C -1.133 175.448 176.600 -0.033 0.000 1.023 200 E CA 0.076 56.468 56.400 -0.015 0.000 0.819 200 E CB 0.419 30.114 29.700 -0.009 0.000 1.076 200 E HN 0.583 nan 8.360 nan 0.000 0.396 201 E N 5.125 125.306 120.200 -0.033 0.000 2.073 201 E HA 0.270 4.619 4.350 -0.002 0.000 0.269 201 E C -0.282 176.293 176.600 -0.042 0.000 0.917 201 E CA -0.397 55.975 56.400 -0.048 0.000 0.757 201 E CB 1.041 30.718 29.700 -0.039 0.000 1.111 201 E HN 0.543 nan 8.360 nan 0.000 0.410 202 I N 2.525 123.067 120.570 -0.047 0.000 2.395 202 I HA 0.083 4.252 4.170 -0.002 0.000 0.289 202 I C 0.436 176.523 176.117 -0.050 0.000 1.023 202 I CA -0.250 61.028 61.300 -0.036 0.000 1.350 202 I CB 1.149 39.136 38.000 -0.021 0.000 1.409 202 I HN 0.316 nan 8.210 nan 0.000 0.507 203 T N 6.201 120.704 114.554 -0.085 0.000 2.761 203 T HA 0.228 4.577 4.350 -0.002 0.000 0.296 203 T C 0.040 174.588 174.700 -0.254 0.000 0.934 203 T CA -0.362 61.630 62.100 -0.179 0.000 1.091 203 T CB 0.775 69.481 68.868 -0.271 0.000 0.896 203 T HN 0.225 nan 8.240 nan 0.000 0.515 204 V N 5.254 125.104 119.914 -0.108 0.000 2.318 204 V HA 0.170 4.289 4.120 -0.002 0.000 0.271 204 V C 0.695 176.819 176.094 0.050 0.000 1.030 204 V CA -0.527 61.792 62.300 0.032 0.000 0.844 204 V CB 0.353 32.345 31.823 0.282 0.000 1.015 204 V HN 0.941 nan 8.190 nan 0.000 0.460 205 H N 3.050 122.184 119.070 0.107 0.000 2.462 205 H HA 0.034 4.589 4.556 -0.002 0.000 0.292 205 H C 0.821 176.142 175.328 -0.011 0.000 1.049 205 H CA 1.293 57.376 56.048 0.058 0.000 1.334 205 H CB 0.149 29.911 29.762 -0.000 0.000 1.404 205 H HN 0.846 nan 8.280 nan 0.000 0.544 206 N N -1.690 116.901 118.700 -0.181 0.000 3.116 206 N HA 0.033 4.772 4.740 -0.002 0.000 0.244 206 N C 0.068 174.986 175.510 -0.987 0.000 1.485 206 N CA -0.832 51.815 53.050 -0.672 0.000 0.884 206 N CB 1.017 39.373 38.487 -0.218 0.000 1.415 206 N HN 0.034 nan 8.380 nan 0.000 0.524 207 K N -1.354 118.486 120.400 -0.934 0.000 2.280 207 K HA -0.048 4.271 4.320 -0.002 0.000 0.202 207 K C -0.173 176.476 176.600 0.082 0.000 1.047 207 K CA 1.303 57.407 56.287 -0.305 0.000 0.942 207 K CB -0.207 32.334 32.500 0.069 0.000 0.739 207 K HN 0.431 nan 8.250 nan 0.000 0.457 208 D N 1.618 122.027 120.400 0.015 0.000 2.371 208 D HA -0.065 4.574 4.640 -0.002 0.000 0.221 208 D C 0.905 177.253 176.300 0.080 0.000 0.986 208 D CA 0.772 54.838 54.000 0.110 0.000 0.899 208 D CB 0.265 41.102 40.800 0.062 0.000 0.902 208 D HN 0.514 nan 8.370 nan 0.000 0.530 209 E N -0.287 119.927 120.200 0.023 0.000 2.460 209 E HA 0.025 4.374 4.350 -0.002 0.000 0.200 209 E C 2.000 178.604 176.600 0.006 0.000 1.011 209 E CA -0.102 56.316 56.400 0.030 0.000 0.912 209 E CB 0.882 30.612 29.700 0.050 0.000 0.953 209 E HN 0.023 nan 8.360 nan 0.000 0.494 210 V N 1.078 120.983 119.914 -0.015 0.000 2.223 210 V HA -0.315 3.804 4.120 -0.002 0.000 0.244 210 V C 2.067 177.989 176.094 -0.286 0.000 1.045 210 V CA 2.060 64.294 62.300 -0.109 0.000 1.000 210 V CB -0.642 31.104 31.823 -0.129 0.000 0.635 210 V HN 0.315 nan 8.190 nan 0.000 0.445 211 Y N 0.791 120.686 120.300 -0.675 0.000 2.181 211 Y HA -0.355 4.194 4.550 -0.002 0.000 0.284 211 Y C 2.691 178.409 175.900 -0.304 0.000 1.179 211 Y CA 2.260 59.946 58.100 -0.690 0.000 1.179 211 Y CB -0.198 37.745 38.460 -0.862 0.000 0.973 211 Y HN 0.377 nan 8.280 nan 0.000 0.519 212 Q N -0.302 119.444 119.800 -0.090 0.000 2.084 212 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 212 Q C 2.272 178.196 176.000 -0.128 0.000 0.978 212 Q CA 1.996 57.757 55.803 -0.071 0.000 0.844 212 Q CB -0.187 28.555 28.738 0.006 0.000 0.898 212 Q HN 0.569 nan 8.270 nan 0.000 0.426 213 I N 0.534 121.038 120.570 -0.110 0.000 2.252 213 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 213 I C 2.096 178.151 176.117 -0.104 0.000 1.102 213 I CA 1.040 62.298 61.300 -0.071 0.000 1.385 213 I CB -0.248 37.743 38.000 -0.014 0.000 1.064 213 I HN 0.209 nan 8.210 nan 0.000 0.414 214 L N 0.242 121.344 121.223 -0.201 0.000 2.093 214 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 214 L C 2.567 179.262 176.870 -0.293 0.000 1.085 214 L CA 1.386 56.089 54.840 -0.229 0.000 0.755 214 L CB -0.685 41.162 42.059 -0.352 0.000 0.904 214 L HN 0.311 nan 8.230 nan 0.000 0.435 215 E N 0.845 120.779 120.200 -0.444 0.000 2.077 215 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 215 E C 2.184 178.679 176.600 -0.175 0.000 0.989 215 E CA 1.214 57.395 56.400 -0.366 0.000 0.800 215 E CB 0.169 29.628 29.700 -0.402 0.000 0.746 215 E HN 0.340 nan 8.360 nan 0.000 0.452 216 K N -0.358 119.963 120.400 -0.131 0.000 2.057 216 K HA -0.100 4.218 4.320 -0.002 0.000 0.207 216 K C 2.150 178.715 176.600 -0.059 0.000 1.049 216 K CA 1.043 57.286 56.287 -0.073 0.000 0.931 216 K CB -0.309 32.161 32.500 -0.051 0.000 0.714 216 K HN 0.233 nan 8.250 nan 0.000 0.440 217 G N 1.223 109.990 108.800 -0.055 0.000 2.459 217 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.217 217 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.217 217 G C 1.622 176.505 174.900 -0.027 0.000 1.183 217 G CA 1.133 46.222 45.100 -0.018 0.000 0.776 217 G HN 0.374 nan 8.290 nan 0.000 0.552 218 A N 1.054 123.841 122.820 -0.055 0.000 1.940 218 A HA 0.215 4.534 4.320 -0.002 0.000 0.219 218 A C 2.808 180.361 177.584 -0.052 0.000 1.176 218 A CA 2.363 54.370 52.037 -0.049 0.000 0.631 218 A CB -0.750 18.206 19.000 -0.073 0.000 0.814 218 A HN 0.855 nan 8.150 nan 0.000 0.446 219 A N -0.252 122.531 122.820 -0.061 0.000 1.877 219 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 219 A C 2.122 179.665 177.584 -0.070 0.000 1.186 219 A CA 1.810 53.812 52.037 -0.059 0.000 0.620 219 A CB -0.425 18.543 19.000 -0.053 0.000 0.822 219 A HN 0.523 nan 8.150 nan 0.000 0.443 220 K N -1.011 119.350 120.400 -0.066 0.000 2.148 220 K HA -0.066 4.253 4.320 -0.002 0.000 0.204 220 K C 2.360 178.882 176.600 -0.130 0.000 1.050 220 K CA 0.885 57.122 56.287 -0.084 0.000 0.942 220 K CB -0.124 32.343 32.500 -0.054 0.000 0.724 220 K HN 0.339 nan 8.250 nan 0.000 0.446 221 R N 0.464 120.906 120.500 -0.096 0.000 2.066 221 R HA -0.089 4.250 4.340 -0.002 0.000 0.232 221 R C 1.973 178.164 176.300 -0.181 0.000 1.131 221 R CA 1.612 57.643 56.100 -0.116 0.000 0.955 221 R CB -0.282 30.019 30.300 0.001 0.000 0.851 221 R HN 0.132 nan 8.270 nan 0.000 0.432 222 T N 0.149 114.632 114.554 -0.118 0.000 2.699 222 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 222 T C 1.697 176.298 174.700 -0.166 0.000 1.036 222 T CA 2.008 64.040 62.100 -0.113 0.000 1.147 222 T CB -0.285 68.539 68.868 -0.073 0.000 0.862 222 T HN 0.358 nan 8.240 nan 0.000 0.446 223 T N 1.703 116.150 114.554 -0.179 0.000 2.821 223 T HA 0.033 4.382 4.350 -0.002 0.000 0.267 223 T C 2.389 176.902 174.700 -0.311 0.000 1.046 223 T CA 1.054 63.035 62.100 -0.197 0.000 1.139 223 T CB -0.467 68.303 68.868 -0.163 0.000 0.871 223 T HN 0.437 nan 8.240 nan 0.000 0.454 224 A N 1.422 123.967 122.820 -0.459 0.000 1.933 224 A HA 0.175 4.494 4.320 -0.002 0.000 0.218 224 A C 2.589 179.647 177.584 -0.876 0.000 1.175 224 A CA 1.690 53.253 52.037 -0.790 0.000 0.628 224 A CB -0.962 17.339 19.000 -1.165 0.000 0.814 224 A HN 0.498 nan 8.150 nan 0.000 0.444 225 A N -0.370 122.062 122.820 -0.646 0.000 2.067 225 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 225 A C 2.257 179.714 177.584 -0.211 0.000 1.158 225 A CA 2.167 54.002 52.037 -0.336 0.000 0.661 225 A CB -1.049 17.883 19.000 -0.115 0.000 0.801 225 A HN 0.786 nan 8.150 nan 0.000 0.452 226 T N -3.944 110.478 114.554 -0.219 0.000 3.100 226 T HA 0.182 4.531 4.350 -0.002 0.000 0.253 226 T C 1.309 175.915 174.700 -0.158 0.000 1.118 226 T CA 0.705 62.717 62.100 -0.147 0.000 1.058 226 T CB -0.060 68.736 68.868 -0.121 0.000 0.953 226 T HN 0.070 nan 8.240 nan 0.000 0.515 227 L N -0.242 120.838 121.223 -0.238 0.000 2.357 227 L HA 0.594 4.933 4.340 -0.002 0.000 0.211 227 L C 0.671 177.420 176.870 -0.202 0.000 1.075 227 L CA 0.895 55.603 54.840 -0.221 0.000 0.830 227 L CB -0.118 41.767 42.059 -0.291 0.000 0.996 227 L HN 0.351 nan 8.230 nan 0.000 0.467 228 M N -0.787 118.656 119.600 -0.262 0.000 2.530 228 M HA 0.281 4.760 4.480 -0.002 0.000 0.307 228 M C -0.338 175.928 176.300 -0.056 0.000 1.161 228 M CA -0.511 54.666 55.300 -0.206 0.000 0.903 228 M CB 1.765 34.036 32.600 -0.548 0.000 1.711 228 M HN -0.136 nan 8.290 nan 0.000 0.451 229 N N 1.747 120.496 118.700 0.081 0.000 2.447 229 N HA 0.154 4.893 4.740 -0.002 0.000 0.263 229 N C 0.153 175.781 175.510 0.196 0.000 1.226 229 N CA 0.915 54.041 53.050 0.125 0.000 0.906 229 N CB 0.795 39.360 38.487 0.130 0.000 1.060 229 N HN 0.912 nan 8.380 nan 0.000 0.468 230 A N 3.791 126.686 122.820 0.125 0.000 2.704 230 A HA -0.268 4.051 4.320 -0.002 0.000 0.299 230 A C 1.042 178.736 177.584 0.184 0.000 1.507 230 A CA 1.171 53.279 52.037 0.118 0.000 0.776 230 A CB -2.434 16.614 19.000 0.081 0.000 1.027 230 A HN 0.882 nan 8.150 nan 0.000 0.475 231 Y N 0.732 121.056 120.300 0.039 0.000 2.097 231 Y HA -0.203 4.346 4.550 -0.002 0.000 0.282 231 Y C 2.665 178.589 175.900 0.040 0.000 1.152 231 Y CA 2.956 61.052 58.100 -0.007 0.000 1.136 231 Y CB -0.441 37.863 38.460 -0.260 0.000 0.975 231 Y HN 0.690 nan 8.280 nan 0.000 0.498 232 S N -0.846 114.926 115.700 0.120 0.000 2.370 232 S HA -0.211 4.258 4.470 -0.002 0.000 0.226 232 S C 2.099 176.663 174.600 -0.061 0.000 1.033 232 S CA 2.024 60.248 58.200 0.039 0.000 1.011 232 S CB -0.756 62.485 63.200 0.069 0.000 0.852 232 S HN 0.692 nan 8.310 nan 0.000 0.457 233 S N -0.161 115.507 115.700 -0.053 0.000 2.503 233 S HA 0.263 4.732 4.470 -0.002 0.000 0.217 233 S C 1.645 176.153 174.600 -0.153 0.000 0.999 233 S CA -0.299 57.845 58.200 -0.093 0.000 0.914 233 S CB -0.167 62.996 63.200 -0.062 0.000 0.782 233 S HN 0.521 nan 8.310 nan 0.000 0.520 234 R N 1.859 122.276 120.500 -0.138 0.000 2.290 234 R HA 0.244 4.583 4.340 -0.002 0.000 0.197 234 R C 0.550 176.654 176.300 -0.326 0.000 0.913 234 R CA 0.464 56.440 56.100 -0.207 0.000 1.040 234 R CB 0.313 30.526 30.300 -0.144 0.000 0.992 234 R HN 0.555 nan 8.270 nan 0.000 0.500 235 S N 0.018 115.523 115.700 -0.325 0.000 2.652 235 S HA 0.270 4.739 4.470 -0.002 0.000 0.270 235 S C -0.291 174.059 174.600 -0.417 0.000 1.243 235 S CA -0.700 57.289 58.200 -0.352 0.000 0.999 235 S CB 1.220 64.080 63.200 -0.567 0.000 0.973 235 S HN 0.107 nan 8.310 nan 0.000 0.544 236 H N 0.242 119.275 119.070 -0.062 0.000 2.489 236 H HA 0.560 5.115 4.556 -0.002 0.000 0.343 236 H C -0.810 174.528 175.328 0.015 0.000 1.086 236 H CA -0.405 55.624 56.048 -0.033 0.000 1.198 236 H CB 1.853 31.592 29.762 -0.038 0.000 1.490 236 H HN 0.644 nan 8.280 nan 0.000 0.504 237 S N 2.433 118.219 115.700 0.143 0.000 2.454 237 S HA 0.442 4.911 4.470 -0.002 0.000 0.306 237 S C -0.637 174.057 174.600 0.157 0.000 1.100 237 S CA -0.635 57.651 58.200 0.145 0.000 1.087 237 S CB 0.459 63.735 63.200 0.127 0.000 1.019 237 S HN 0.342 nan 8.310 nan 0.000 0.480 238 V N 6.174 126.180 119.914 0.153 0.000 2.349 238 V HA 0.474 4.593 4.120 -0.002 0.000 0.284 238 V C -0.837 175.356 176.094 0.165 0.000 1.014 238 V CA -0.684 61.702 62.300 0.144 0.000 0.826 238 V CB 0.820 32.692 31.823 0.083 0.000 1.009 238 V HN 0.853 nan 8.190 nan 0.000 0.431 239 F N 3.724 123.711 119.950 0.063 0.000 2.427 239 F HA 0.719 5.244 4.527 -0.002 0.000 0.346 239 F C 0.406 176.240 175.800 0.056 0.000 1.120 239 F CA 0.141 58.174 58.000 0.055 0.000 1.033 239 F CB 1.703 40.733 39.000 0.051 0.000 1.126 239 F HN 0.424 nan 8.300 nan 0.000 0.462 240 S N 4.077 119.631 115.700 -0.243 0.000 2.513 240 S HA 0.780 5.249 4.470 -0.002 0.000 0.299 240 S C -1.260 173.271 174.600 -0.115 0.000 1.087 240 S CA -0.728 57.432 58.200 -0.065 0.000 1.012 240 S CB 1.981 65.143 63.200 -0.062 0.000 1.044 240 S HN 0.414 nan 8.310 nan 0.000 0.485 241 V N 2.339 122.292 119.914 0.067 0.000 2.531 241 V HA 0.589 4.708 4.120 -0.002 0.000 0.301 241 V C -0.366 175.768 176.094 0.066 0.000 1.034 241 V CA -0.598 61.756 62.300 0.091 0.000 0.865 241 V CB 1.916 33.855 31.823 0.194 0.000 0.995 241 V HN 0.891 nan 8.190 nan 0.000 0.424 242 T N 6.041 120.632 114.554 0.061 0.000 2.812 242 T HA 0.700 5.049 4.350 -0.002 0.000 0.282 242 T C -0.438 174.337 174.700 0.125 0.000 0.990 242 T CA -0.173 61.978 62.100 0.085 0.000 0.960 242 T CB 1.053 69.987 68.868 0.110 0.000 0.948 242 T HN 0.430 nan 8.240 nan 0.000 0.438 243 I N 3.091 123.720 120.570 0.098 0.000 2.406 243 I HA 0.385 4.554 4.170 -0.002 0.000 0.290 243 I C -0.634 175.547 176.117 0.106 0.000 0.999 243 I CA -0.894 60.477 61.300 0.118 0.000 1.124 243 I CB 1.524 39.544 38.000 0.033 0.000 1.289 243 I HN 0.582 nan 8.210 nan 0.000 0.441 244 H N 6.445 125.548 119.070 0.056 0.000 2.511 244 H HA 0.634 5.189 4.556 -0.002 0.000 0.328 244 H C -0.798 174.582 175.328 0.086 0.000 1.044 244 H CA -0.285 55.792 56.048 0.048 0.000 1.212 244 H CB 1.495 31.279 29.762 0.035 0.000 1.428 244 H HN 0.421 nan 8.280 nan 0.000 0.483 245 M N 2.377 122.050 119.600 0.122 0.000 2.464 245 M HA 0.392 4.871 4.480 -0.002 0.000 0.308 245 M C -0.566 175.783 176.300 0.082 0.000 1.127 245 M CA -0.825 54.548 55.300 0.120 0.000 0.913 245 M CB 2.374 35.010 32.600 0.060 0.000 1.689 245 M HN 0.268 nan 8.290 nan 0.000 0.445 246 K N 2.382 122.837 120.400 0.093 0.000 2.172 246 K HA 0.447 4.766 4.320 -0.002 0.000 0.276 246 K C -0.764 175.861 176.600 0.042 0.000 1.013 246 K CA -0.354 55.971 56.287 0.063 0.000 0.913 246 K CB 1.310 33.849 32.500 0.066 0.000 1.055 246 K HN 0.642 nan 8.250 nan 0.000 0.461 247 E N 1.135 121.350 120.200 0.025 0.000 2.293 247 E HA 0.271 4.620 4.350 -0.002 0.000 0.270 247 E C -1.130 175.478 176.600 0.013 0.000 0.879 247 E CA -0.686 55.723 56.400 0.015 0.000 0.756 247 E CB 2.484 32.185 29.700 0.001 0.000 1.208 247 E HN 0.349 nan 8.360 nan 0.000 0.428 248 T N 1.859 116.421 114.554 0.012 0.000 2.815 248 T HA 0.240 4.589 4.350 -0.002 0.000 0.289 248 T C 0.200 174.904 174.700 0.006 0.000 1.000 248 T CA -0.726 61.380 62.100 0.011 0.000 0.958 248 T CB 1.096 69.972 68.868 0.014 0.000 0.944 248 T HN 0.586 nan 8.240 nan 0.000 0.442 249 T N 0.836 115.392 114.554 0.003 0.000 2.680 249 T HA 0.158 4.507 4.350 -0.002 0.000 0.314 249 T C 1.516 176.218 174.700 0.003 0.000 1.045 249 T CA -0.555 61.545 62.100 0.001 0.000 1.025 249 T CB 0.301 69.168 68.868 -0.001 0.000 1.000 249 T HN 0.316 nan 8.240 nan 0.000 0.535 250 I N 0.301 120.872 120.570 0.002 0.000 2.614 250 I HA -0.055 4.114 4.170 -0.002 0.000 0.258 250 I C 1.328 177.447 176.117 0.003 0.000 1.189 250 I CA 1.324 62.626 61.300 0.003 0.000 1.462 250 I CB -0.545 37.457 38.000 0.002 0.000 1.092 250 I HN 0.579 nan 8.210 nan 0.000 0.442 251 D N 0.546 120.947 120.400 0.002 0.000 2.340 251 D HA 0.191 4.830 4.640 -0.002 0.000 0.220 251 D C 1.661 177.964 176.300 0.004 0.000 1.039 251 D CA 0.962 54.963 54.000 0.003 0.000 0.866 251 D CB 0.209 41.010 40.800 0.001 0.000 0.913 251 D HN 0.445 nan 8.370 nan 0.000 0.523 252 G N 1.987 110.790 108.800 0.005 0.000 2.131 252 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.223 252 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.223 252 G C 0.099 175.003 174.900 0.006 0.000 0.990 252 G CA 0.019 45.122 45.100 0.006 0.000 0.671 252 G HN 0.394 nan 8.290 nan 0.000 0.521 253 E N 0.787 120.990 120.200 0.005 0.000 2.229 253 E HA 0.439 4.788 4.350 -0.002 0.000 0.283 253 E C 0.026 176.629 176.600 0.006 0.000 1.030 253 E CA -0.468 55.935 56.400 0.004 0.000 0.836 253 E CB 0.416 30.117 29.700 0.002 0.000 1.068 253 E HN 0.472 nan 8.360 nan 0.000 0.401 254 E N 5.006 125.211 120.200 0.008 0.000 2.200 254 E HA 0.331 4.680 4.350 -0.002 0.000 0.283 254 E C -0.438 176.168 176.600 0.011 0.000 1.015 254 E CA -0.382 56.025 56.400 0.012 0.000 0.819 254 E CB 0.966 30.675 29.700 0.016 0.000 1.081 254 E HN 0.404 nan 8.360 nan 0.000 0.397 255 L N -1.004 120.225 121.223 0.010 0.000 2.341 255 L HA 0.793 5.132 4.340 -0.002 0.000 0.254 255 L C -0.810 176.067 176.870 0.012 0.000 1.040 255 L CA -1.380 53.464 54.840 0.007 0.000 0.837 255 L CB 1.425 43.481 42.059 -0.005 0.000 1.425 255 L HN 0.106 nan 8.230 nan 0.000 0.414 256 V N 1.113 121.033 119.914 0.009 0.000 2.407 256 V HA 0.400 4.519 4.120 -0.002 0.000 0.291 256 V C -0.246 175.827 176.094 -0.034 0.000 1.018 256 V CA -0.574 61.735 62.300 0.014 0.000 0.842 256 V CB 1.439 33.299 31.823 0.061 0.000 0.996 256 V HN 0.853 nan 8.190 nan 0.000 0.426 257 K N 5.640 126.011 120.400 -0.048 0.000 2.130 257 K HA 0.801 5.120 4.320 -0.002 0.000 0.268 257 K C -1.109 175.404 176.600 -0.145 0.000 0.983 257 K CA -0.587 55.644 56.287 -0.094 0.000 0.893 257 K CB 1.983 34.434 32.500 -0.082 0.000 1.066 257 K HN 0.528 nan 8.250 nan 0.000 0.450 258 I N 1.730 122.182 120.570 -0.197 0.000 2.474 258 I HA 0.398 4.567 4.170 -0.002 0.000 0.294 258 I C -0.065 175.958 176.117 -0.156 0.000 1.005 258 I CA -0.997 60.141 61.300 -0.271 0.000 1.113 258 I CB 2.234 40.005 38.000 -0.383 0.000 1.289 258 I HN 0.903 nan 8.210 nan 0.000 0.436 259 G N 4.406 113.141 108.800 -0.108 0.000 2.495 259 G HA2 0.624 4.583 3.960 -0.002 0.000 0.318 259 G HA3 0.624 4.583 3.960 -0.002 0.000 0.318 259 G C -1.468 173.425 174.900 -0.012 0.000 1.257 259 G CA -0.522 44.555 45.100 -0.039 0.000 0.962 259 G HN 0.549 nan 8.290 nan 0.000 0.483 260 K N 1.255 121.665 120.400 0.018 0.000 2.468 260 K HA 0.608 4.927 4.320 -0.002 0.000 0.252 260 K C -1.878 174.757 176.600 0.058 0.000 0.932 260 K CA -0.841 55.467 56.287 0.035 0.000 0.794 260 K CB 2.280 34.796 32.500 0.026 0.000 1.241 260 K HN 0.356 nan 8.250 nan 0.000 0.428 261 L N 3.683 124.952 121.223 0.076 0.000 2.349 261 L HA 0.472 4.811 4.340 -0.002 0.000 0.278 261 L C -1.663 175.284 176.870 0.128 0.000 0.996 261 L CA -0.117 54.781 54.840 0.096 0.000 0.825 261 L CB 1.526 43.646 42.059 0.101 0.000 1.243 261 L HN 0.639 nan 8.230 nan 0.000 0.412 262 N N 5.770 124.545 118.700 0.125 0.000 2.424 262 N HA 0.583 5.322 4.740 -0.002 0.000 0.271 262 N C -1.340 174.278 175.510 0.180 0.000 0.985 262 N CA -0.493 52.648 53.050 0.151 0.000 0.921 262 N CB 1.425 39.987 38.487 0.127 0.000 1.149 262 N HN 0.494 nan 8.380 nan 0.000 0.492 263 L N 2.929 124.287 121.223 0.226 0.000 2.295 263 L HA 0.496 4.835 4.340 -0.002 0.000 0.281 263 L C -0.838 176.159 176.870 0.212 0.000 1.018 263 L CA -0.929 54.029 54.840 0.198 0.000 0.841 263 L CB 1.026 43.181 42.059 0.160 0.000 1.218 263 L HN 0.226 nan 8.230 nan 0.000 0.424 264 V N 1.461 121.509 119.914 0.223 0.000 2.417 264 V HA 0.302 4.421 4.120 -0.002 0.000 0.291 264 V C -0.454 175.763 176.094 0.206 0.000 1.024 264 V CA -0.503 61.923 62.300 0.211 0.000 0.861 264 V CB 2.082 34.024 31.823 0.198 0.000 0.985 264 V HN 0.567 nan 8.190 nan 0.000 0.436 265 D N 4.890 125.383 120.400 0.155 0.000 2.460 265 D HA 0.401 5.040 4.640 -0.002 0.000 0.232 265 D C -0.177 176.186 176.300 0.105 0.000 1.079 265 D CA -0.230 53.841 54.000 0.118 0.000 0.864 265 D CB 0.783 41.632 40.800 0.082 0.000 1.048 265 D HN 0.382 nan 8.370 nan 0.000 0.523 266 L N 1.712 123.005 121.223 0.116 0.000 2.472 266 L HA 0.445 4.784 4.340 -0.002 0.000 0.260 266 L C 1.257 178.064 176.870 -0.106 0.000 1.209 266 L CA -0.901 54.022 54.840 0.138 0.000 0.817 266 L CB 0.569 42.699 42.059 0.119 0.000 1.106 266 L HN 0.360 nan 8.230 nan 0.000 0.479 267 A N 0.917 123.512 122.820 -0.375 0.000 2.406 267 A HA 0.411 4.730 4.320 -0.002 0.000 0.243 267 A C 0.619 178.024 177.584 -0.299 0.000 1.082 267 A CA 0.122 51.883 52.037 -0.460 0.000 0.786 267 A CB -0.068 18.515 19.000 -0.694 0.000 1.029 267 A HN 0.818 nan 8.150 nan 0.000 0.495 268 G N 0.160 108.808 108.800 -0.253 0.000 2.305 268 G HA2 0.320 4.279 3.960 -0.002 0.000 0.243 268 G HA3 0.320 4.279 3.960 -0.002 0.000 0.243 268 G C 1.109 175.837 174.900 -0.287 0.000 1.288 268 G CA 0.399 45.353 45.100 -0.244 0.000 0.901 268 G HN 1.433 nan 8.290 nan 0.000 0.516 269 S N 1.315 116.769 115.700 -0.410 0.000 2.419 269 S HA -0.171 4.298 4.470 -0.002 0.000 0.233 269 S C 1.919 176.404 174.600 -0.191 0.000 1.016 269 S CA 1.335 59.279 58.200 -0.427 0.000 0.974 269 S CB -0.127 62.692 63.200 -0.634 0.000 0.786 269 S HN 0.818 nan 8.310 nan 0.000 0.492 270 E N 2.613 122.724 120.200 -0.147 0.000 2.219 270 E HA -0.187 4.162 4.350 -0.002 0.000 0.198 270 E C 0.314 176.876 176.600 -0.063 0.000 0.998 270 E CA 0.729 57.080 56.400 -0.081 0.000 0.818 270 E CB -0.877 28.782 29.700 -0.068 0.000 0.741 270 E HN 0.517 nan 8.360 nan 0.000 0.477 289 N N 1.137 119.791 118.700 -0.076 0.000 2.177 289 N HA 0.110 4.849 4.740 -0.002 0.000 0.218 289 N C 1.358 176.867 175.510 -0.001 0.000 1.182 289 N CA 0.064 53.094 53.050 -0.035 0.000 0.882 289 N CB 0.406 38.873 38.487 -0.032 0.000 1.052 289 N HN 0.297 nan 8.380 nan 0.000 0.519 290 Q N 0.654 120.447 119.800 -0.012 0.000 2.045 290 Q HA -0.022 4.317 4.340 -0.002 0.000 0.206 290 Q C 1.590 177.590 176.000 -0.000 0.000 0.991 290 Q CA 1.871 57.671 55.803 -0.006 0.000 0.851 290 Q CB -0.470 28.258 28.738 -0.017 0.000 0.911 290 Q HN 0.184 nan 8.270 nan 0.000 0.418 291 S N -0.229 115.472 115.700 0.002 0.000 2.356 291 S HA -0.123 4.346 4.470 -0.002 0.000 0.223 291 S C 1.645 176.226 174.600 -0.032 0.000 1.032 291 S CA 1.155 59.323 58.200 -0.053 0.000 1.005 291 S CB -0.476 62.634 63.200 -0.149 0.000 0.867 291 S HN 0.401 nan 8.310 nan 0.000 0.449 292 L N 1.221 122.500 121.223 0.093 0.000 2.093 292 L HA 0.052 4.391 4.340 -0.002 0.000 0.208 292 L C 2.018 178.942 176.870 0.091 0.000 1.085 292 L CA 1.355 56.263 54.840 0.112 0.000 0.755 292 L CB -0.687 41.442 42.059 0.117 0.000 0.904 292 L HN 0.248 nan 8.230 nan 0.000 0.435 293 L N -1.167 120.093 121.223 0.061 0.000 2.027 293 L HA -0.177 4.162 4.340 -0.002 0.000 0.206 293 L C 2.301 179.202 176.870 0.051 0.000 1.074 293 L CA 2.246 57.122 54.840 0.059 0.000 0.745 293 L CB -0.806 41.273 42.059 0.034 0.000 0.898 293 L HN 0.275 nan 8.230 nan 0.000 0.433 294 T N -0.503 114.066 114.554 0.025 0.000 2.904 294 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 294 T C 1.751 176.456 174.700 0.009 0.000 1.059 294 T CA 1.227 63.331 62.100 0.007 0.000 1.137 294 T CB -0.271 68.593 68.868 -0.007 0.000 0.879 294 T HN 0.229 nan 8.240 nan 0.000 0.467 295 L N 1.726 122.964 121.223 0.026 0.000 2.012 295 L HA 0.069 4.408 4.340 -0.002 0.000 0.210 295 L C 2.536 179.468 176.870 0.103 0.000 1.073 295 L CA 2.046 56.915 54.840 0.048 0.000 0.748 295 L CB -1.151 40.942 42.059 0.058 0.000 0.891 295 L HN 0.270 nan 8.230 nan 0.000 0.431 296 G N -1.236 107.670 108.800 0.176 0.000 2.408 296 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 296 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 296 G C 1.828 176.741 174.900 0.023 0.000 1.150 296 G CA 0.740 45.942 45.100 0.170 0.000 0.776 296 G HN 0.377 nan 8.290 nan 0.000 0.542 297 R N -0.411 120.100 120.500 0.019 0.000 2.075 297 R HA 0.013 4.352 4.340 -0.002 0.000 0.232 297 R C 2.688 178.944 176.300 -0.073 0.000 1.126 297 R CA 1.054 57.141 56.100 -0.022 0.000 0.963 297 R CB -0.291 30.002 30.300 -0.013 0.000 0.858 297 R HN 0.257 nan 8.270 nan 0.000 0.435 298 V N 0.841 120.701 119.914 -0.089 0.000 2.343 298 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 298 V C 2.200 178.216 176.094 -0.130 0.000 1.051 298 V CA 1.774 63.973 62.300 -0.169 0.000 1.036 298 V CB -0.322 31.416 31.823 -0.143 0.000 0.654 298 V HN 0.323 nan 8.190 nan 0.000 0.451 299 I N -0.185 120.334 120.570 -0.085 0.000 2.179 299 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 299 I C 2.584 178.630 176.117 -0.118 0.000 1.088 299 I CA 1.922 63.162 61.300 -0.101 0.000 1.357 299 I CB -0.621 37.275 38.000 -0.172 0.000 1.051 299 I HN 0.304 nan 8.210 nan 0.000 0.409 300 T N 0.764 115.246 114.554 -0.120 0.000 2.684 300 T HA -0.229 4.120 4.350 -0.002 0.000 0.267 300 T C 2.015 176.667 174.700 -0.079 0.000 1.036 300 T CA 1.618 63.661 62.100 -0.096 0.000 1.148 300 T CB -0.375 68.450 68.868 -0.071 0.000 0.863 300 T HN 0.501 nan 8.240 nan 0.000 0.436 301 A N 0.890 123.656 122.820 -0.091 0.000 1.940 301 A HA -0.006 4.313 4.320 -0.002 0.000 0.219 301 A C 2.299 179.832 177.584 -0.085 0.000 1.176 301 A CA 1.256 53.238 52.037 -0.092 0.000 0.631 301 A CB -0.758 18.158 19.000 -0.139 0.000 0.814 301 A HN 0.492 nan 8.150 nan 0.000 0.446 302 L N -0.172 120.997 121.223 -0.090 0.000 2.072 302 L HA -0.123 4.216 4.340 -0.002 0.000 0.205 302 L C 2.658 179.502 176.870 -0.045 0.000 1.079 302 L CA 1.379 56.185 54.840 -0.058 0.000 0.752 302 L CB -0.584 41.452 42.059 -0.038 0.000 0.906 302 L HN 0.430 nan 8.230 nan 0.000 0.436 303 V N -3.203 116.678 119.914 -0.054 0.000 2.548 303 V HA -0.151 3.968 4.120 -0.002 0.000 0.249 303 V C 1.652 177.723 176.094 -0.038 0.000 1.055 303 V CA 1.410 63.681 62.300 -0.048 0.000 1.065 303 V CB -0.585 31.202 31.823 -0.061 0.000 0.681 303 V HN 0.427 nan 8.190 nan 0.000 0.462 304 E N -0.158 120.018 120.200 -0.040 0.000 2.479 304 E HA 0.239 4.588 4.350 -0.002 0.000 0.193 304 E C 0.240 176.826 176.600 -0.024 0.000 1.049 304 E CA -0.272 56.110 56.400 -0.029 0.000 0.870 304 E CB 0.062 29.745 29.700 -0.029 0.000 0.944 304 E HN 0.535 nan 8.360 nan 0.000 0.492 305 R N 0.582 121.066 120.500 -0.027 0.000 3.516 305 R HA -0.127 4.211 4.340 -0.002 0.000 0.271 305 R C -0.516 175.774 176.300 -0.016 0.000 1.098 305 R CA 0.549 56.637 56.100 -0.020 0.000 0.732 305 R CB -2.663 27.629 30.300 -0.013 0.000 1.152 305 R HN 0.052 nan 8.270 nan 0.000 0.455 306 T N 0.833 115.372 114.554 -0.024 0.000 2.930 306 T HA 0.116 4.465 4.350 -0.002 0.000 0.306 306 T C -0.825 173.871 174.700 -0.006 0.000 1.045 306 T CA -1.149 60.943 62.100 -0.013 0.000 1.134 306 T CB 1.159 70.016 68.868 -0.018 0.000 0.961 306 T HN 0.043 nan 8.240 nan 0.000 0.545 307 P HA -0.156 nan 4.420 nan 0.000 0.213 307 P C 0.402 177.737 177.300 0.058 0.000 1.176 307 P CA 1.203 64.326 63.100 0.038 0.000 0.919 307 P CB 0.045 31.774 31.700 0.048 0.000 0.791 308 H N -0.128 118.925 119.070 -0.028 0.000 2.552 308 H HA 0.274 4.829 4.556 -0.002 0.000 0.311 308 H C -1.066 174.208 175.328 -0.090 0.000 1.071 308 H CA -0.613 55.413 56.048 -0.036 0.000 1.307 308 H CB 0.581 30.329 29.762 -0.023 0.000 1.416 308 H HN -0.238 nan 8.280 nan 0.000 0.464 309 V N 8.941 128.505 119.914 -0.585 0.000 2.364 309 V HA 0.158 4.277 4.120 -0.002 0.000 0.272 309 V C -1.568 174.013 176.094 -0.854 0.000 1.036 309 V CA -1.486 60.421 62.300 -0.656 0.000 0.880 309 V CB 1.331 32.657 31.823 -0.828 0.000 0.991 309 V HN 0.760 nan 8.190 nan 0.000 0.460 310 P HA -0.037 nan 4.420 nan 0.000 0.277 310 P C 0.508 177.728 177.300 -0.134 0.000 1.617 310 P CA 0.211 63.206 63.100 -0.175 0.000 0.829 310 P CB -0.141 31.553 31.700 -0.010 0.000 1.774 311 Y N 0.827 121.062 120.300 -0.108 0.000 2.114 311 Y HA -0.202 4.347 4.550 -0.002 0.000 0.282 311 Y C 2.731 178.607 175.900 -0.040 0.000 1.165 311 Y CA 1.569 59.628 58.100 -0.069 0.000 1.148 311 Y CB -1.115 37.300 38.460 -0.075 0.000 0.972 311 Y HN 0.031 nan 8.280 nan 0.000 0.504 312 R N 0.994 121.587 120.500 0.155 0.000 2.293 312 R HA -0.099 4.240 4.340 -0.002 0.000 0.219 312 R C 1.320 177.655 176.300 0.058 0.000 1.091 312 R CA 0.946 57.103 56.100 0.095 0.000 1.004 312 R CB -0.358 30.006 30.300 0.106 0.000 0.865 312 R HN 0.408 nan 8.270 nan 0.000 0.469 313 E N -0.403 119.829 120.200 0.054 0.000 2.511 313 E HA 0.003 4.352 4.350 -0.002 0.000 0.196 313 E C -0.429 176.175 176.600 0.006 0.000 1.066 313 E CA 0.431 56.849 56.400 0.030 0.000 0.871 313 E CB 0.263 29.983 29.700 0.033 0.000 0.863 313 E HN 0.307 nan 8.360 nan 0.000 0.520 314 S N -1.383 114.317 115.700 -0.001 0.000 2.547 314 S HA 0.259 4.728 4.470 -0.002 0.000 0.270 314 S C 0.339 174.915 174.600 -0.040 0.000 1.150 314 S CA -1.004 57.181 58.200 -0.026 0.000 0.850 314 S CB 1.632 64.810 63.200 -0.037 0.000 1.118 314 S HN -0.230 nan 8.310 nan 0.000 0.461 315 K N 0.610 120.975 120.400 -0.058 0.000 2.097 315 K HA -0.015 4.304 4.320 -0.002 0.000 0.206 315 K C 1.780 178.330 176.600 -0.084 0.000 1.049 315 K CA 1.275 57.520 56.287 -0.070 0.000 0.933 315 K CB -0.878 31.580 32.500 -0.071 0.000 0.717 315 K HN 0.610 nan 8.250 nan 0.000 0.442 316 L N 1.508 122.656 121.223 -0.126 0.000 2.027 316 L HA -0.133 4.206 4.340 -0.002 0.000 0.206 316 L C 2.118 178.915 176.870 -0.122 0.000 1.074 316 L CA 2.223 56.951 54.840 -0.186 0.000 0.745 316 L CB -1.043 40.786 42.059 -0.384 0.000 0.898 316 L HN 0.316 nan 8.230 nan 0.000 0.433 317 T N -3.668 110.844 114.554 -0.069 0.000 3.072 317 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 317 T C 1.936 176.664 174.700 0.046 0.000 1.127 317 T CA 0.778 62.890 62.100 0.020 0.000 1.107 317 T CB -0.394 68.519 68.868 0.075 0.000 0.910 317 T HN 0.373 nan 8.240 nan 0.000 0.513 318 R N 0.293 120.791 120.500 -0.004 0.000 2.100 318 R HA 0.319 4.658 4.340 -0.002 0.000 0.220 318 R C 2.337 178.606 176.300 -0.052 0.000 1.091 318 R CA 0.889 56.974 56.100 -0.024 0.000 0.986 318 R CB -0.297 29.986 30.300 -0.028 0.000 0.888 318 R HN 0.402 nan 8.270 nan 0.000 0.444 319 I N 0.773 121.313 120.570 -0.050 0.000 2.353 319 I HA -0.201 3.967 4.170 -0.002 0.000 0.248 319 I C 1.652 177.746 176.117 -0.037 0.000 1.119 319 I CA 1.187 62.461 61.300 -0.044 0.000 1.417 319 I CB 0.063 38.038 38.000 -0.041 0.000 1.078 319 I HN 0.121 nan 8.210 nan 0.000 0.421 320 L N 0.293 121.493 121.223 -0.039 0.000 2.628 320 L HA 0.062 4.401 4.340 -0.002 0.000 0.229 320 L C 2.178 179.036 176.870 -0.020 0.000 1.137 320 L CA 0.062 54.895 54.840 -0.012 0.000 0.909 320 L CB -0.257 41.789 42.059 -0.021 0.000 1.137 320 L HN 0.315 nan 8.230 nan 0.000 0.470 321 Q N 1.146 120.882 119.800 -0.106 0.000 2.096 321 Q HA -0.320 4.019 4.340 -0.002 0.000 0.208 321 Q C 1.563 177.393 176.000 -0.284 0.000 0.993 321 Q CA 2.567 58.166 55.803 -0.341 0.000 0.862 321 Q CB 0.043 28.428 28.738 -0.587 0.000 0.915 321 Q HN 0.413 nan 8.270 nan 0.000 0.416 322 D N -1.013 119.287 120.400 -0.167 0.000 2.310 322 D HA -0.048 4.591 4.640 -0.002 0.000 0.212 322 D C 1.368 177.660 176.300 -0.014 0.000 0.965 322 D CA 1.041 54.985 54.000 -0.093 0.000 0.879 322 D CB 0.057 40.822 40.800 -0.059 0.000 0.921 322 D HN 0.203 nan 8.370 nan 0.000 0.510 323 S N -0.880 114.836 115.700 0.026 0.000 2.470 323 S HA 0.128 4.597 4.470 -0.002 0.000 0.225 323 S C 0.786 175.462 174.600 0.125 0.000 1.006 323 S CA 0.115 58.371 58.200 0.093 0.000 0.934 323 S CB 0.315 63.610 63.200 0.159 0.000 0.778 323 S HN 0.229 nan 8.310 nan 0.000 0.517 324 L N 1.622 122.923 121.223 0.130 0.000 2.426 324 L HA 0.523 4.862 4.340 -0.002 0.000 0.255 324 L C 0.994 177.969 176.870 0.175 0.000 1.080 324 L CA -0.377 54.570 54.840 0.178 0.000 0.960 324 L CB 0.576 42.782 42.059 0.246 0.000 1.326 324 L HN 0.308 nan 8.230 nan 0.000 0.441 325 G N 0.920 109.783 108.800 0.106 0.000 2.157 325 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.239 325 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.239 325 G C 0.377 175.310 174.900 0.055 0.000 0.982 325 G CA -0.148 45.006 45.100 0.091 0.000 0.650 325 G HN 0.757 nan 8.290 nan 0.000 0.527 326 G N -0.745 108.071 108.800 0.027 0.000 2.940 326 G HA2 0.575 4.534 3.960 -0.002 0.000 0.164 326 G HA3 0.575 4.534 3.960 -0.002 0.000 0.164 326 G C 0.669 175.576 174.900 0.012 0.000 1.326 326 G CA -0.256 44.843 45.100 -0.003 0.000 1.020 326 G HN 0.326 nan 8.290 nan 0.000 0.586 327 R N -0.390 120.117 120.500 0.012 0.000 2.426 327 R HA 0.222 4.561 4.340 -0.002 0.000 0.263 327 R C -0.163 176.171 176.300 0.057 0.000 0.961 327 R CA 0.039 56.161 56.100 0.036 0.000 1.086 327 R CB 0.322 30.643 30.300 0.035 0.000 1.186 327 R HN 0.214 nan 8.270 nan 0.000 0.537 328 T N 1.145 115.723 114.554 0.041 0.000 2.829 328 T HA 0.291 4.640 4.350 -0.002 0.000 0.282 328 T C 0.141 174.852 174.700 0.020 0.000 0.990 328 T CA -0.594 61.535 62.100 0.048 0.000 1.028 328 T CB 1.695 70.591 68.868 0.047 0.000 0.951 328 T HN 0.072 nan 8.240 nan 0.000 0.460 329 R N 2.025 122.523 120.500 -0.005 0.000 2.316 329 R HA 0.382 4.721 4.340 -0.002 0.000 0.314 329 R C -0.177 176.104 176.300 -0.032 0.000 1.069 329 R CA -0.002 56.064 56.100 -0.056 0.000 0.959 329 R CB 0.416 30.642 30.300 -0.123 0.000 0.987 329 R HN 0.536 nan 8.270 nan 0.000 0.446 330 T N 1.326 115.855 114.554 -0.041 0.000 2.863 330 T HA 0.403 4.752 4.350 -0.002 0.000 0.285 330 T C -0.624 174.006 174.700 -0.117 0.000 1.009 330 T CA -0.596 61.471 62.100 -0.056 0.000 0.989 330 T CB 1.895 70.755 68.868 -0.013 0.000 1.004 330 T HN 0.372 nan 8.240 nan 0.000 0.455 331 S N 1.916 117.509 115.700 -0.178 0.000 2.536 331 S HA 0.680 5.149 4.470 -0.002 0.000 0.287 331 S C -0.831 173.545 174.600 -0.375 0.000 1.101 331 S CA -0.692 57.388 58.200 -0.200 0.000 0.950 331 S CB 1.062 64.189 63.200 -0.122 0.000 1.056 331 S HN 0.554 nan 8.310 nan 0.000 0.481 332 I N 2.624 122.995 120.570 -0.333 0.000 2.509 332 I HA 0.483 4.652 4.170 -0.002 0.000 0.293 332 I C -0.977 175.051 176.117 -0.148 0.000 1.020 332 I CA -0.630 60.426 61.300 -0.406 0.000 1.088 332 I CB 1.608 39.385 38.000 -0.373 0.000 1.267 332 I HN 0.459 nan 8.210 nan 0.000 0.430 333 I N 5.550 126.076 120.570 -0.074 0.000 2.354 333 I HA 0.422 4.591 4.170 -0.002 0.000 0.286 333 I C 0.193 176.334 176.117 0.039 0.000 1.007 333 I CA -0.454 60.840 61.300 -0.010 0.000 1.167 333 I CB 1.593 39.590 38.000 -0.004 0.000 1.320 333 I HN 0.578 nan 8.210 nan 0.000 0.458 334 A N 4.963 127.780 122.820 -0.005 0.000 2.269 334 A HA 0.589 4.908 4.320 -0.002 0.000 0.302 334 A C 0.334 177.911 177.584 -0.012 0.000 1.266 334 A CA -0.412 51.637 52.037 0.020 0.000 0.894 334 A CB 0.187 19.135 19.000 -0.086 0.000 1.147 334 A HN 0.707 nan 8.150 nan 0.000 0.537 335 T N 0.874 115.443 114.554 0.025 0.000 2.837 335 T HA 0.699 5.048 4.350 -0.002 0.000 0.285 335 T C -0.056 174.629 174.700 -0.025 0.000 0.984 335 T CA -0.420 61.677 62.100 -0.005 0.000 1.049 335 T CB 0.569 69.438 68.868 0.002 0.000 0.947 335 T HN 1.001 nan 8.240 nan 0.000 0.472 336 I N -1.124 119.420 120.570 -0.045 0.000 2.994 336 I HA 0.776 4.945 4.170 -0.002 0.000 0.306 336 I C -0.417 175.653 176.117 -0.078 0.000 1.195 336 I CA -1.192 60.075 61.300 -0.054 0.000 1.001 336 I CB 2.242 40.209 38.000 -0.055 0.000 1.244 336 I HN 0.689 nan 8.210 nan 0.000 0.437 337 S N 2.661 118.312 115.700 -0.082 0.000 2.654 337 S HA 0.631 5.100 4.470 -0.002 0.000 0.283 337 S C -1.892 172.616 174.600 -0.153 0.000 1.180 337 S CA -1.443 56.684 58.200 -0.121 0.000 1.021 337 S CB 1.366 64.516 63.200 -0.084 0.000 1.018 337 S HN 0.716 nan 8.310 nan 0.000 0.532 338 P HA 0.256 nan 4.420 nan 0.000 0.257 338 P C 0.082 177.260 177.300 -0.203 0.000 1.241 338 P CA 0.040 62.944 63.100 -0.326 0.000 0.816 338 P CB -0.014 31.294 31.700 -0.653 0.000 1.150 339 A N 0.708 123.461 122.820 -0.112 0.000 2.425 339 A HA 0.261 4.580 4.320 -0.002 0.000 0.249 339 A C 1.843 179.493 177.584 0.109 0.000 1.084 339 A CA 0.182 52.301 52.037 0.137 0.000 0.781 339 A CB 0.156 19.276 19.000 0.200 0.000 1.019 339 A HN 0.113 nan 8.150 nan 0.000 0.490 340 S N 2.026 117.817 115.700 0.152 0.000 2.402 340 S HA -0.157 4.312 4.470 -0.002 0.000 0.233 340 S C 1.760 176.400 174.600 0.066 0.000 1.030 340 S CA 1.603 59.866 58.200 0.106 0.000 1.003 340 S CB -0.408 62.858 63.200 0.111 0.000 0.813 340 S HN 0.771 nan 8.310 nan 0.000 0.477 341 L N 1.752 123.012 121.223 0.063 0.000 2.131 341 L HA -0.054 4.285 4.340 -0.002 0.000 0.210 341 L C 0.764 177.653 176.870 0.031 0.000 1.092 341 L CA 2.100 56.964 54.840 0.039 0.000 0.759 341 L CB -1.431 40.651 42.059 0.038 0.000 0.903 341 L HN 0.444 nan 8.230 nan 0.000 0.435 342 N N -0.356 118.363 118.700 0.032 0.000 2.268 342 N HA -0.030 4.709 4.740 -0.002 0.000 0.204 342 N C 1.445 176.968 175.510 0.022 0.000 1.124 342 N CA -0.086 52.975 53.050 0.018 0.000 0.838 342 N CB 0.265 38.754 38.487 0.003 0.000 0.994 342 N HN 0.149 nan 8.380 nan 0.000 0.489 343 L N 1.420 122.663 121.223 0.033 0.000 2.011 343 L HA -0.309 4.030 4.340 -0.002 0.000 0.225 343 L C 2.122 179.016 176.870 0.040 0.000 1.084 343 L CA 1.973 56.837 54.840 0.041 0.000 0.791 343 L CB -0.484 41.603 42.059 0.047 0.000 0.898 343 L HN 0.277 nan 8.230 nan 0.000 0.440 344 E N -1.017 119.204 120.200 0.036 0.000 2.038 344 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 344 E C 2.073 178.695 176.600 0.036 0.000 1.000 344 E CA 1.546 57.968 56.400 0.038 0.000 0.803 344 E CB -0.084 29.635 29.700 0.032 0.000 0.750 344 E HN 0.558 nan 8.360 nan 0.000 0.448 345 E N -0.133 120.082 120.200 0.024 0.000 2.077 345 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 345 E C 2.182 178.794 176.600 0.021 0.000 0.989 345 E CA 1.316 57.727 56.400 0.018 0.000 0.800 345 E CB -0.535 29.163 29.700 -0.002 0.000 0.746 345 E HN 0.269 nan 8.360 nan 0.000 0.452 346 T N 1.862 116.425 114.554 0.015 0.000 2.720 346 T HA -0.109 4.240 4.350 -0.002 0.000 0.268 346 T C 2.107 176.812 174.700 0.008 0.000 1.037 346 T CA 0.857 62.962 62.100 0.007 0.000 1.144 346 T CB -0.225 68.647 68.868 0.007 0.000 0.864 346 T HN 0.096 nan 8.240 nan 0.000 0.444 347 L N 0.639 121.881 121.223 0.032 0.000 2.083 347 L HA -0.098 4.241 4.340 -0.002 0.000 0.209 347 L C 2.875 179.763 176.870 0.030 0.000 1.083 347 L CA 1.046 55.910 54.840 0.041 0.000 0.752 347 L CB -0.557 41.556 42.059 0.089 0.000 0.899 347 L HN 0.285 nan 8.230 nan 0.000 0.433 348 S N -0.832 114.902 115.700 0.057 0.000 2.356 348 S HA -0.203 4.266 4.470 -0.002 0.000 0.223 348 S C 2.008 176.680 174.600 0.120 0.000 1.032 348 S CA 2.102 60.357 58.200 0.092 0.000 1.005 348 S CB -0.177 63.076 63.200 0.087 0.000 0.867 348 S HN 0.408 nan 8.310 nan 0.000 0.449 349 T N 2.900 117.514 114.554 0.100 0.000 2.708 349 T HA -0.003 4.346 4.350 -0.002 0.000 0.266 349 T C 1.749 176.496 174.700 0.078 0.000 1.037 349 T CA 1.573 63.762 62.100 0.148 0.000 1.146 349 T CB -0.453 68.483 68.868 0.113 0.000 0.865 349 T HN 0.325 nan 8.240 nan 0.000 0.435 350 L N 0.463 121.661 121.223 -0.043 0.000 2.012 350 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 350 L C 2.776 179.584 176.870 -0.103 0.000 1.073 350 L CA 1.409 56.155 54.840 -0.156 0.000 0.748 350 L CB -0.517 41.230 42.059 -0.520 0.000 0.891 350 L HN 0.204 nan 8.230 nan 0.000 0.431 351 E N -0.509 119.627 120.200 -0.107 0.000 2.058 351 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 351 E C 2.018 178.701 176.600 0.137 0.000 0.997 351 E CA 1.438 57.864 56.400 0.043 0.000 0.801 351 E CB -0.298 29.459 29.700 0.094 0.000 0.746 351 E HN 0.392 nan 8.360 nan 0.000 0.450 352 Y N 0.118 120.417 120.300 -0.002 0.000 2.145 352 Y HA -0.192 4.357 4.550 -0.002 0.000 0.286 352 Y C 2.030 177.880 175.900 -0.084 0.000 1.145 352 Y CA 1.854 59.914 58.100 -0.065 0.000 1.148 352 Y CB -0.582 37.787 38.460 -0.151 0.000 0.981 352 Y HN 0.100 nan 8.280 nan 0.000 0.507 353 A N -0.975 121.975 122.820 0.216 0.000 1.969 353 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 353 A C 2.240 179.982 177.584 0.263 0.000 1.169 353 A CA 1.611 53.761 52.037 0.189 0.000 0.635 353 A CB -1.158 17.933 19.000 0.153 0.000 0.810 353 A HN 0.714 nan 8.150 nan 0.000 0.445 354 H N 0.044 119.248 119.070 0.224 0.000 2.389 354 H HA 0.005 4.560 4.556 -0.002 0.000 0.299 354 H C 2.175 177.504 175.328 0.001 0.000 1.081 354 H CA 1.462 57.565 56.048 0.091 0.000 1.345 354 H CB 0.032 29.800 29.762 0.009 0.000 1.393 354 H HN 0.473 nan 8.280 nan 0.000 0.520 355 R N 0.137 120.682 120.500 0.076 0.000 2.096 355 R HA -0.047 4.292 4.340 -0.002 0.000 0.235 355 R C 2.531 178.775 176.300 -0.094 0.000 1.127 355 R CA 0.911 56.996 56.100 -0.024 0.000 0.968 355 R CB -0.245 30.002 30.300 -0.087 0.000 0.861 355 R HN 0.231 nan 8.270 nan 0.000 0.440 356 A N 1.695 124.454 122.820 -0.101 0.000 2.076 356 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 356 A C 1.774 179.315 177.584 -0.072 0.000 1.160 356 A CA 1.356 53.343 52.037 -0.083 0.000 0.653 356 A CB -0.298 18.675 19.000 -0.043 0.000 0.801 356 A HN 0.243 nan 8.150 nan 0.000 0.455 357 K N -0.038 120.297 120.400 -0.107 0.000 2.280 357 K HA -0.087 4.232 4.320 -0.002 0.000 0.202 357 K C 0.919 177.453 176.600 -0.111 0.000 1.047 357 K CA 1.086 57.296 56.287 -0.129 0.000 0.942 357 K CB -0.136 32.215 32.500 -0.249 0.000 0.739 357 K HN 0.448 nan 8.250 nan 0.000 0.457 358 N N 0.771 119.409 118.700 -0.103 0.000 2.467 358 N HA 0.017 4.756 4.740 -0.002 0.000 0.184 358 N C 0.385 175.864 175.510 -0.051 0.000 1.106 358 N CA 0.471 53.476 53.050 -0.075 0.000 0.892 358 N CB 0.205 38.652 38.487 -0.067 0.000 0.969 358 N HN 0.173 nan 8.380 nan 0.000 0.454 359 I N 1.982 122.525 120.570 -0.045 0.000 2.556 359 I HA 0.027 4.196 4.170 -0.002 0.000 0.284 359 I C 0.099 176.205 176.117 -0.017 0.000 1.114 359 I CA 0.045 61.331 61.300 -0.022 0.000 1.418 359 I CB 0.525 38.523 38.000 -0.003 0.000 1.394 359 I HN -0.223 nan 8.210 nan 0.000 0.552 360 L N 7.035 128.253 121.223 -0.008 0.000 2.329 360 L HA 0.495 4.834 4.340 -0.002 0.000 0.279 360 L C -0.345 176.528 176.870 0.005 0.000 1.014 360 L CA -0.725 54.110 54.840 -0.008 0.000 0.814 360 L CB 1.285 43.337 42.059 -0.010 0.000 1.257 360 L HN 0.567 nan 8.230 nan 0.000 0.424 361 N N 1.420 120.120 118.700 -0.001 0.000 2.381 361 N HA 0.449 5.188 4.740 -0.002 0.000 0.294 361 N C -0.963 174.548 175.510 0.001 0.000 1.216 361 N CA -0.769 52.285 53.050 0.006 0.000 0.803 361 N CB 2.084 40.574 38.487 0.004 0.000 1.372 361 N HN 0.404 nan 8.380 nan 0.000 0.500 362 K N 1.092 121.498 120.400 0.011 0.000 2.606 362 K HA 0.364 4.683 4.320 -0.002 0.000 0.196 362 K C -2.545 174.077 176.600 0.036 0.000 1.048 362 K CA -1.397 54.900 56.287 0.017 0.000 1.017 362 K CB 1.114 33.626 32.500 0.019 0.000 1.413 362 K HN 0.262 nan 8.250 nan 0.000 0.568 363 P HA -0.083 nan 4.420 nan 0.000 0.262 363 P C -0.919 176.517 177.300 0.226 0.000 1.182 363 P CA 0.414 63.558 63.100 0.074 0.000 0.761 363 P CB 0.535 32.174 31.700 -0.102 0.000 0.795 364 E N 2.030 122.414 120.200 0.307 0.000 2.304 364 E HA 0.310 4.659 4.350 -0.002 0.000 0.277 364 E C -0.631 175.983 176.600 0.023 0.000 0.898 364 E CA -1.062 55.462 56.400 0.205 0.000 0.764 364 E CB 1.849 31.593 29.700 0.074 0.000 1.216 364 E HN 0.243 nan 8.360 nan 0.000 0.419 365 V N 2.184 121.884 119.914 -0.355 0.000 2.999 365 V HA 0.254 4.373 4.120 -0.002 0.000 0.307 365 V C 0.424 176.368 176.094 -0.250 0.000 1.084 365 V CA -0.498 61.441 62.300 -0.601 0.000 1.155 365 V CB 0.661 32.089 31.823 -0.658 0.000 0.975 365 V HN 0.628 nan 8.190 nan 0.000 0.490 366 N N 0.000 118.574 118.700 -0.210 0.000 1.763 366 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 366 N CA 0.000 52.974 53.050 -0.127 0.000 0.885 366 N CB 0.000 38.418 38.487 -0.116 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667