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 3htk_1_C DATA FIRST_RESID 5 DATA SEQUENCE DNPIPKSVPL HPKSGKYFHN LHARDLSNIY QQCYKQIDET INQLVDSTSP DATA SEQUENCE STIGIEEQVA DITSTYKLLS TYESESNSFD EHIKDLKKNF KQSSDACPQI DATA SEQUENCE DLSTWDKYRT GELTAPKLSE LYLNMPTPEP ATMVNNTDTL KILKVLPYIW DATA SEQUENCE NDPTCVIPDL QNPADEDDLQ IEGGKIELTC PITCKPYEAP LISRKCNHVF DATA SEQUENCE DRDGIQNYLQ GYTTRDCPQA ACSQVVSMRD FVRDPIMELR CKIAKMKESQ DATA SEQUENCE EQDK 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.320 176.300 0.033 0.000 2.045 5 D CA 0.000 54.017 54.000 0.028 0.000 0.868 5 D CB 0.000 40.812 40.800 0.020 0.000 0.688 6 N N 2.345 121.062 118.700 0.027 0.000 2.686 6 N HA -0.131 4.621 4.740 0.019 0.000 0.261 6 N C -1.736 173.801 175.510 0.046 0.000 1.001 6 N CA 0.838 53.903 53.050 0.024 0.000 0.764 6 N CB -0.308 38.183 38.487 0.007 0.000 0.898 6 N HN 0.467 nan 8.380 nan 0.000 0.544 7 P HA -0.098 nan 4.420 nan 0.000 0.219 7 P C 0.858 178.270 177.300 0.188 0.000 1.146 7 P CA 1.082 64.258 63.100 0.128 0.000 0.808 7 P CB 0.705 32.470 31.700 0.108 0.000 0.779 8 I N 1.077 121.710 120.570 0.106 0.000 2.433 8 I HA 0.415 4.596 4.170 0.019 0.000 0.292 8 I C -2.470 173.593 176.117 -0.090 0.000 1.001 8 I CA -3.440 57.900 61.300 0.065 0.000 1.119 8 I CB 2.602 40.654 38.000 0.087 0.000 1.289 8 I HN -0.256 nan 8.210 nan 0.000 0.438 9 P HA 0.010 nan 4.420 nan 0.000 0.270 9 P C -0.157 177.058 177.300 -0.142 0.000 1.223 9 P CA -0.171 62.774 63.100 -0.259 0.000 0.785 9 P CB 0.834 32.267 31.700 -0.444 0.000 0.923 10 K N 0.756 121.105 120.400 -0.085 0.000 2.147 10 K HA -0.057 4.274 4.320 0.019 0.000 0.205 10 K C 0.367 176.939 176.600 -0.046 0.000 1.049 10 K CA 1.141 57.401 56.287 -0.044 0.000 0.936 10 K CB 0.043 32.531 32.500 -0.019 0.000 0.722 10 K HN 0.714 nan 8.250 nan 0.000 0.446 11 S N -1.534 114.119 115.700 -0.079 0.000 2.611 11 S HA 0.448 4.930 4.470 0.019 0.000 0.270 11 S C -0.827 173.637 174.600 -0.227 0.000 1.131 11 S CA -0.708 57.434 58.200 -0.095 0.000 0.826 11 S CB 1.652 64.834 63.200 -0.030 0.000 1.095 11 S HN 0.085 nan 8.310 nan 0.000 0.461 12 V N -2.374 117.375 119.914 -0.275 0.000 3.130 12 V HA 0.888 5.020 4.120 0.019 0.000 0.310 12 V C -2.872 173.007 176.094 -0.358 0.000 1.158 12 V CA -2.309 59.673 62.300 -0.530 0.000 1.029 12 V CB 1.249 32.841 31.823 -0.385 0.000 1.057 12 V HN 0.921 nan 8.190 nan 0.000 0.436 13 P HA 0.254 nan 4.420 nan 0.000 0.275 13 P C -0.544 176.688 177.300 -0.114 0.000 1.266 13 P CA -0.401 62.544 63.100 -0.259 0.000 0.793 13 P CB 0.725 32.288 31.700 -0.229 0.000 1.074 14 L N 1.196 122.355 121.223 -0.106 0.000 2.500 14 L HA 0.132 4.483 4.340 0.019 0.000 0.272 14 L C 0.359 177.242 176.870 0.021 0.000 1.149 14 L CA -0.085 54.755 54.840 0.000 0.000 0.897 14 L CB -1.146 40.874 42.059 -0.066 0.000 1.178 14 L HN 0.351 nan 8.230 nan 0.000 0.473 15 H N 6.660 125.733 119.070 0.005 0.000 2.652 15 H HA 0.259 4.826 4.556 0.019 0.000 0.349 15 H C -1.772 173.583 175.328 0.045 0.000 1.099 15 H CA -1.069 54.992 56.048 0.022 0.000 1.417 15 H CB 1.196 30.979 29.762 0.036 0.000 1.457 15 H HN 0.544 nan 8.280 nan 0.000 0.568 16 P HA -0.184 nan 4.420 nan 0.000 0.217 16 P C 0.545 177.940 177.300 0.159 0.000 1.148 16 P CA 1.783 64.866 63.100 -0.029 0.000 0.828 16 P CB 0.220 31.832 31.700 -0.147 0.000 0.783 17 K N -1.333 119.313 120.400 0.410 0.000 2.418 17 K HA 0.112 4.443 4.320 0.019 0.000 0.195 17 K C 1.338 178.120 176.600 0.304 0.000 1.035 17 K CA 0.676 57.152 56.287 0.315 0.000 1.003 17 K CB -0.018 32.658 32.500 0.293 0.000 0.793 17 K HN 0.041 nan 8.250 nan 0.000 0.494 18 S N 0.201 116.097 115.700 0.327 0.000 2.577 18 S HA 0.055 4.536 4.470 0.019 0.000 0.219 18 S C 1.609 176.421 174.600 0.354 0.000 0.962 18 S CA 0.049 58.476 58.200 0.377 0.000 0.921 18 S CB 0.718 64.069 63.200 0.251 0.000 0.789 18 S HN 0.480 nan 8.310 nan 0.000 0.497 19 G N 2.750 111.702 108.800 0.254 0.000 2.446 19 G HA2 -0.217 3.754 3.960 0.019 0.000 0.217 19 G HA3 -0.217 3.754 3.960 0.019 0.000 0.217 19 G C 1.441 176.489 174.900 0.247 0.000 1.168 19 G CA 0.689 45.928 45.100 0.233 0.000 0.771 19 G HN 0.414 nan 8.290 nan 0.000 0.551 20 K N -0.661 119.814 120.400 0.125 0.000 2.097 20 K HA -0.025 4.307 4.320 0.019 0.000 0.205 20 K C 2.228 178.871 176.600 0.071 0.000 1.050 20 K CA 0.942 57.247 56.287 0.029 0.000 0.938 20 K CB -0.255 32.162 32.500 -0.138 0.000 0.718 20 K HN 0.473 nan 8.250 nan 0.000 0.442 21 Y N -0.168 120.208 120.300 0.128 0.000 2.145 21 Y HA -0.248 4.314 4.550 0.020 0.000 0.286 21 Y C 2.228 178.196 175.900 0.114 0.000 1.145 21 Y CA 1.258 59.417 58.100 0.098 0.000 1.148 21 Y CB -0.417 38.095 38.460 0.086 0.000 0.981 21 Y HN 0.021 nan 8.280 nan 0.000 0.507 22 F N 0.258 120.332 119.950 0.208 0.000 2.095 22 F HA -0.259 4.277 4.527 0.016 0.000 0.298 22 F C 2.555 178.402 175.800 0.078 0.000 1.104 22 F CA 2.093 60.152 58.000 0.098 0.000 1.232 22 F CB -0.832 38.238 39.000 0.118 0.000 0.987 22 F HN 0.132 nan 8.300 nan 0.000 0.475 23 H N 0.139 119.188 119.070 -0.035 0.000 2.352 23 H HA -0.161 4.407 4.556 0.020 0.000 0.299 23 H C 1.828 177.028 175.328 -0.213 0.000 1.097 23 H CA 2.518 58.474 56.048 -0.154 0.000 1.311 23 H CB -0.649 29.108 29.762 -0.008 0.000 1.377 23 H HN 0.444 nan 8.280 nan 0.000 0.504 24 N N -0.215 118.434 118.700 -0.085 0.000 2.550 24 N HA -0.002 4.750 4.740 0.019 0.000 0.186 24 N C -0.404 175.016 175.510 -0.149 0.000 1.110 24 N CA -0.242 52.722 53.050 -0.143 0.000 0.912 24 N CB 0.173 38.636 38.487 -0.040 0.000 0.968 24 N HN 0.248 nan 8.380 nan 0.000 0.448 25 L N 2.704 123.818 121.223 -0.182 0.000 2.477 25 L HA 0.058 4.410 4.340 0.019 0.000 0.272 25 L C 0.019 176.845 176.870 -0.073 0.000 1.157 25 L CA 0.301 55.063 54.840 -0.130 0.000 0.889 25 L CB -0.091 41.823 42.059 -0.242 0.000 1.158 25 L HN 0.347 nan 8.230 nan 0.000 0.473 26 H N 2.359 121.316 119.070 -0.188 0.000 3.024 26 H HA 0.524 5.093 4.556 0.021 0.000 0.324 26 H C -1.509 173.749 175.328 -0.117 0.000 1.347 26 H CA -1.171 54.774 56.048 -0.172 0.000 1.182 26 H CB 0.898 30.569 29.762 -0.151 0.000 1.889 26 H HN 0.519 nan 8.280 nan 0.000 0.528 27 A N 2.468 125.084 122.820 -0.341 0.000 2.363 27 A HA 0.479 4.810 4.320 0.019 0.000 0.270 27 A C 0.442 177.734 177.584 -0.487 0.000 1.121 27 A CA -0.598 51.262 52.037 -0.295 0.000 0.800 27 A CB 0.097 19.041 19.000 -0.093 0.000 1.052 27 A HN 0.611 nan 8.150 nan 0.000 0.493 28 R N 1.536 121.801 120.500 -0.393 0.000 2.486 28 R HA 0.023 4.374 4.340 0.019 0.000 0.303 28 R C -0.225 176.004 176.300 -0.118 0.000 0.958 28 R CA 0.345 56.265 56.100 -0.301 0.000 1.077 28 R CB -0.116 30.098 30.300 -0.144 0.000 0.921 28 R HN 0.791 nan 8.270 nan 0.000 0.406 29 D N 3.076 123.449 120.400 -0.044 0.000 2.493 29 D HA -0.059 4.592 4.640 0.019 0.000 0.240 29 D C 0.294 176.608 176.300 0.023 0.000 1.142 29 D CA 0.544 54.565 54.000 0.035 0.000 0.872 29 D CB 0.617 41.462 40.800 0.076 0.000 1.173 29 D HN 0.507 nan 8.370 nan 0.000 0.467 30 L N 2.648 123.906 121.223 0.059 0.000 2.966 30 L HA 0.085 4.437 4.340 0.019 0.000 0.262 30 L C 2.018 178.943 176.870 0.092 0.000 1.165 30 L CA -0.211 54.618 54.840 -0.018 0.000 0.978 30 L CB 0.156 42.119 42.059 -0.160 0.000 1.337 30 L HN 0.306 nan 8.230 nan 0.000 0.563 31 S N 0.687 116.496 115.700 0.183 0.000 2.380 31 S HA -0.266 4.216 4.470 0.019 0.000 0.229 31 S C 1.708 176.410 174.600 0.170 0.000 1.043 31 S CA 2.217 60.548 58.200 0.218 0.000 1.038 31 S CB -0.341 62.943 63.200 0.141 0.000 0.872 31 S HN 0.586 nan 8.310 nan 0.000 0.456 32 N N 0.548 119.303 118.700 0.093 0.000 2.188 32 N HA -0.043 4.708 4.740 0.019 0.000 0.184 32 N C 1.730 177.268 175.510 0.046 0.000 1.018 32 N CA 0.970 54.060 53.050 0.067 0.000 0.858 32 N CB -0.080 38.430 38.487 0.038 0.000 0.989 32 N HN 0.380 nan 8.380 nan 0.000 0.426 33 I N -0.067 120.495 120.570 -0.013 0.000 2.286 33 I HA -0.225 3.956 4.170 0.019 0.000 0.245 33 I C 1.629 177.706 176.117 -0.067 0.000 1.104 33 I CA 0.836 62.085 61.300 -0.085 0.000 1.397 33 I CB -0.519 37.364 38.000 -0.196 0.000 1.072 33 I HN 0.192 nan 8.210 nan 0.000 0.417 34 Y N 1.087 121.387 120.300 0.001 0.000 2.165 34 Y HA -0.339 4.221 4.550 0.017 0.000 0.286 34 Y C 2.915 178.849 175.900 0.056 0.000 1.155 34 Y CA 1.587 59.666 58.100 -0.034 0.000 1.164 34 Y CB -0.227 38.275 38.460 0.070 0.000 0.978 34 Y HN 0.243 nan 8.280 nan 0.000 0.513 35 Q N 0.513 120.504 119.800 0.318 0.000 2.061 35 Q HA -0.301 4.051 4.340 0.019 0.000 0.204 35 Q C 2.002 178.129 176.000 0.211 0.000 0.984 35 Q CA 2.056 58.035 55.803 0.293 0.000 0.846 35 Q CB -0.167 28.682 28.738 0.184 0.000 0.902 35 Q HN 0.569 nan 8.270 nan 0.000 0.421 36 Q N -0.732 119.137 119.800 0.116 0.000 2.167 36 Q HA -0.137 4.215 4.340 0.019 0.000 0.202 36 Q C 2.333 178.364 176.000 0.053 0.000 0.970 36 Q CA 1.333 57.179 55.803 0.072 0.000 0.855 36 Q CB 0.008 28.764 28.738 0.031 0.000 0.911 36 Q HN 0.487 nan 8.270 nan 0.000 0.438 37 C N -0.348 118.953 119.300 0.003 0.000 2.429 37 C HA -0.141 4.331 4.460 0.019 0.000 0.277 37 C C 2.309 177.281 174.990 -0.031 0.000 1.262 37 C CA 0.477 59.452 59.018 -0.072 0.000 1.733 37 C CB -0.896 26.730 27.740 -0.189 0.000 2.010 37 C HN 0.512 nan 8.230 nan 0.000 0.483 38 Y N 1.372 121.743 120.300 0.117 0.000 2.242 38 Y HA -0.117 4.445 4.550 0.019 0.000 0.291 38 Y C 2.451 178.415 175.900 0.106 0.000 1.137 38 Y CA 1.308 59.491 58.100 0.138 0.000 1.181 38 Y CB -0.567 37.976 38.460 0.140 0.000 0.989 38 Y HN 0.337 nan 8.280 nan 0.000 0.527 39 K N -0.334 120.204 120.400 0.231 0.000 2.057 39 K HA -0.189 4.143 4.320 0.019 0.000 0.207 39 K C 2.079 178.740 176.600 0.101 0.000 1.049 39 K CA 1.242 57.614 56.287 0.141 0.000 0.931 39 K CB -0.146 32.418 32.500 0.106 0.000 0.714 39 K HN 0.282 nan 8.250 nan 0.000 0.440 40 Q N 0.603 120.454 119.800 0.084 0.000 2.084 40 Q HA -0.128 4.223 4.340 0.019 0.000 0.202 40 Q C 2.191 178.229 176.000 0.063 0.000 0.978 40 Q CA 1.058 56.894 55.803 0.055 0.000 0.844 40 Q CB -0.143 28.615 28.738 0.032 0.000 0.898 40 Q HN 0.323 nan 8.270 nan 0.000 0.426 41 I N 1.505 122.133 120.570 0.097 0.000 2.127 41 I HA -0.273 3.909 4.170 0.019 0.000 0.241 41 I C 1.826 177.990 176.117 0.078 0.000 1.075 41 I CA 1.438 62.804 61.300 0.112 0.000 1.334 41 I CB -1.160 36.978 38.000 0.230 0.000 1.040 41 I HN 0.173 nan 8.210 nan 0.000 0.405 42 D N 0.927 121.382 120.400 0.091 0.000 2.103 42 D HA -0.200 4.452 4.640 0.019 0.000 0.190 42 D C 2.021 178.340 176.300 0.031 0.000 0.997 42 D CA 1.176 55.205 54.000 0.049 0.000 0.833 42 D CB -0.289 40.546 40.800 0.058 0.000 0.961 42 D HN 0.263 nan 8.370 nan 0.000 0.447 43 E N -0.077 120.146 120.200 0.038 0.000 2.333 43 E HA -0.119 4.243 4.350 0.019 0.000 0.200 43 E C 1.863 178.475 176.600 0.019 0.000 1.010 43 E CA 0.723 57.140 56.400 0.028 0.000 0.841 43 E CB -0.226 29.492 29.700 0.030 0.000 0.757 43 E HN 0.315 nan 8.360 nan 0.000 0.508 44 T N 0.859 115.423 114.554 0.017 0.000 3.009 44 T HA 0.014 4.376 4.350 0.019 0.000 0.258 44 T C 2.060 176.755 174.700 -0.009 0.000 1.063 44 T CA 0.676 62.779 62.100 0.005 0.000 1.139 44 T CB -0.025 68.846 68.868 0.005 0.000 0.890 44 T HN 0.377 nan 8.240 nan 0.000 0.471 45 I N 0.270 120.833 120.570 -0.012 0.000 2.353 45 I HA -0.066 4.116 4.170 0.019 0.000 0.248 45 I C 2.029 178.142 176.117 -0.006 0.000 1.119 45 I CA 1.164 62.448 61.300 -0.027 0.000 1.417 45 I CB -0.422 37.553 38.000 -0.041 0.000 1.078 45 I HN -0.009 nan 8.210 nan 0.000 0.421 46 N N 1.814 120.517 118.700 0.006 0.000 2.025 46 N HA -0.223 4.529 4.740 0.019 0.000 0.194 46 N C 1.921 177.447 175.510 0.026 0.000 1.044 46 N CA 1.886 54.948 53.050 0.019 0.000 0.851 46 N CB -0.627 37.871 38.487 0.019 0.000 1.036 46 N HN 0.587 nan 8.380 nan 0.000 0.422 47 Q N 0.210 120.021 119.800 0.019 0.000 2.226 47 Q HA -0.080 4.272 4.340 0.019 0.000 0.204 47 Q C 2.029 178.042 176.000 0.021 0.000 0.975 47 Q CA 0.481 56.297 55.803 0.022 0.000 0.866 47 Q CB -0.092 28.655 28.738 0.015 0.000 0.915 47 Q HN 0.322 nan 8.270 nan 0.000 0.440 48 L N 0.417 121.641 121.223 0.002 0.000 1.988 48 L HA -0.143 4.209 4.340 0.019 0.000 0.207 48 L C 2.256 179.131 176.870 0.008 0.000 1.071 48 L CA 1.473 56.296 54.840 -0.028 0.000 0.744 48 L CB -0.838 41.179 42.059 -0.071 0.000 0.893 48 L HN 0.060 nan 8.230 nan 0.000 0.433 49 V N 0.483 120.427 119.914 0.049 0.000 2.295 49 V HA -0.289 3.843 4.120 0.019 0.000 0.246 49 V C 2.441 178.669 176.094 0.223 0.000 1.049 49 V CA 2.173 64.582 62.300 0.183 0.000 1.024 49 V CB -0.623 31.289 31.823 0.148 0.000 0.648 49 V HN 0.542 nan 8.190 nan 0.000 0.447 50 D N -0.765 119.708 120.400 0.122 0.000 2.312 50 D HA -0.071 4.581 4.640 0.019 0.000 0.211 50 D C 1.525 177.881 176.300 0.093 0.000 0.964 50 D CA 1.145 55.202 54.000 0.096 0.000 0.877 50 D CB 0.329 41.164 40.800 0.059 0.000 0.924 50 D HN 0.487 nan 8.370 nan 0.000 0.515 51 S N -0.772 114.986 115.700 0.097 0.000 2.900 51 S HA 0.101 4.583 4.470 0.019 0.000 0.253 51 S C 0.028 174.687 174.600 0.098 0.000 1.029 51 S CA -0.430 57.819 58.200 0.082 0.000 1.096 51 S CB 1.383 64.612 63.200 0.048 0.000 1.067 51 S HN 0.046 nan 8.310 nan 0.000 0.610 52 T N 2.775 117.424 114.554 0.157 0.000 2.851 52 T HA 0.232 4.594 4.350 0.019 0.000 0.298 52 T C 0.385 175.228 174.700 0.238 0.000 0.977 52 T CA 0.265 62.457 62.100 0.154 0.000 1.126 52 T CB 1.084 69.983 68.868 0.052 0.000 0.916 52 T HN 0.196 nan 8.240 nan 0.000 0.529 53 S N 3.670 119.461 115.700 0.151 0.000 2.563 53 S HA 0.137 4.618 4.470 0.019 0.000 0.284 53 S C -2.071 172.651 174.600 0.204 0.000 1.331 53 S CA -1.199 57.083 58.200 0.136 0.000 1.047 53 S CB -0.202 63.048 63.200 0.083 0.000 0.859 53 S HN 0.435 nan 8.310 nan 0.000 0.514 54 P HA -0.087 nan 4.420 nan 0.000 0.264 54 P C -0.081 177.337 177.300 0.197 0.000 1.139 54 P CA 0.404 63.572 63.100 0.113 0.000 0.754 54 P CB 0.126 31.859 31.700 0.055 0.000 0.737 55 S N 1.949 117.769 115.700 0.199 0.000 2.632 55 S HA 0.244 4.726 4.470 0.019 0.000 0.254 55 S C 0.160 174.873 174.600 0.189 0.000 1.291 55 S CA 0.464 58.877 58.200 0.353 0.000 0.974 55 S CB -0.236 63.001 63.200 0.063 0.000 1.016 55 S HN 0.601 nan 8.310 nan 0.000 0.579 56 T N -0.451 114.221 114.554 0.196 0.000 4.630 56 T HA -0.096 4.266 4.350 0.019 0.000 0.323 56 T C -0.265 174.508 174.700 0.122 0.000 0.834 56 T CA 0.603 62.778 62.100 0.125 0.000 2.071 56 T CB -2.047 66.867 68.868 0.076 0.000 1.913 56 T HN 1.076 nan 8.240 nan 0.000 1.007 57 I N -1.220 119.444 120.570 0.157 0.000 4.032 57 I HA 0.452 4.634 4.170 0.019 0.000 0.366 57 I C 1.335 177.484 176.117 0.054 0.000 1.207 57 I CA 0.925 62.276 61.300 0.085 0.000 1.105 57 I CB -0.217 37.815 38.000 0.054 0.000 2.309 57 I HN 0.454 nan 8.210 nan 0.000 0.757 58 G N 2.729 111.605 108.800 0.125 0.000 2.901 58 G HA2 -0.279 3.692 3.960 0.019 0.000 1.000 58 G HA3 -0.279 3.692 3.960 0.019 0.000 1.000 58 G C 0.879 175.620 174.900 -0.264 0.000 1.121 58 G CA 1.576 46.743 45.100 0.112 0.000 0.808 58 G HN 0.799 nan 8.290 nan 0.000 0.911 59 I N -2.730 117.545 120.570 -0.492 0.000 3.491 59 I HA 0.404 4.585 4.170 0.019 0.000 0.332 59 I C 1.180 177.113 176.117 -0.306 0.000 1.565 59 I CA -0.019 60.967 61.300 -0.524 0.000 1.050 59 I CB 0.618 38.101 38.000 -0.862 0.000 1.348 59 I HN 0.453 nan 8.210 nan 0.000 0.506 60 E N 1.887 121.965 120.200 -0.203 0.000 2.153 60 E HA -0.238 4.124 4.350 0.019 0.000 0.194 60 E C 1.680 178.199 176.600 -0.135 0.000 0.988 60 E CA 1.478 57.784 56.400 -0.158 0.000 0.811 60 E CB 0.180 29.819 29.700 -0.102 0.000 0.746 60 E HN 0.691 nan 8.360 nan 0.000 0.466 61 E N 1.050 121.177 120.200 -0.122 0.000 2.001 61 E HA -0.254 4.108 4.350 0.019 0.000 0.193 61 E C 2.072 178.607 176.600 -0.108 0.000 0.994 61 E CA 1.314 57.656 56.400 -0.097 0.000 0.815 61 E CB 0.114 29.764 29.700 -0.082 0.000 0.770 61 E HN 0.064 nan 8.360 nan 0.000 0.453 62 Q N 0.020 119.739 119.800 -0.134 0.000 2.118 62 Q HA -0.218 4.134 4.340 0.019 0.000 0.211 62 Q C 2.227 178.151 176.000 -0.127 0.000 0.998 62 Q CA 2.197 57.920 55.803 -0.134 0.000 0.872 62 Q CB -0.505 28.124 28.738 -0.181 0.000 0.925 62 Q HN 0.225 nan 8.270 nan 0.000 0.414 63 V N 0.423 120.244 119.914 -0.155 0.000 2.407 63 V HA -0.283 3.849 4.120 0.019 0.000 0.248 63 V C 2.136 178.166 176.094 -0.106 0.000 1.055 63 V CA 1.679 63.894 62.300 -0.142 0.000 1.049 63 V CB -1.196 30.521 31.823 -0.176 0.000 0.662 63 V HN 0.476 nan 8.190 nan 0.000 0.455 64 A N 0.165 122.926 122.820 -0.099 0.000 1.877 64 A HA -0.291 4.041 4.320 0.019 0.000 0.216 64 A C 2.138 179.692 177.584 -0.051 0.000 1.186 64 A CA 2.084 54.079 52.037 -0.071 0.000 0.620 64 A CB -0.675 18.287 19.000 -0.065 0.000 0.822 64 A HN 0.568 nan 8.150 nan 0.000 0.443 65 D N 0.112 120.481 120.400 -0.052 0.000 2.084 65 D HA -0.152 4.500 4.640 0.019 0.000 0.194 65 D C 1.819 178.104 176.300 -0.024 0.000 0.990 65 D CA 1.373 55.350 54.000 -0.037 0.000 0.826 65 D CB -0.226 40.550 40.800 -0.041 0.000 0.971 65 D HN 0.257 nan 8.370 nan 0.000 0.453 66 I N 1.294 121.845 120.570 -0.031 0.000 2.208 66 I HA -0.238 3.944 4.170 0.019 0.000 0.245 66 I C 2.577 178.712 176.117 0.030 0.000 1.097 66 I CA 1.767 63.063 61.300 -0.008 0.000 1.363 66 I CB -1.832 36.147 38.000 -0.035 0.000 1.051 66 I HN 0.259 nan 8.210 nan 0.000 0.413 67 T N -2.262 112.294 114.554 0.003 0.000 2.915 67 T HA -0.142 4.220 4.350 0.019 0.000 0.269 67 T C 2.087 176.831 174.700 0.073 0.000 1.071 67 T CA 1.505 63.631 62.100 0.043 0.000 1.132 67 T CB -0.538 68.323 68.868 -0.012 0.000 0.878 67 T HN 0.271 nan 8.240 nan 0.000 0.479 68 S N 1.778 117.491 115.700 0.021 0.000 2.368 68 S HA -0.156 4.325 4.470 0.019 0.000 0.224 68 S C 2.386 176.979 174.600 -0.013 0.000 1.029 68 S CA 2.107 60.306 58.200 -0.002 0.000 0.988 68 S CB -1.107 62.082 63.200 -0.017 0.000 0.838 68 S HN 0.859 nan 8.310 nan 0.000 0.462 69 T N -1.672 112.885 114.554 0.005 0.000 2.942 69 T HA -0.053 4.309 4.350 0.019 0.000 0.265 69 T C 1.723 176.413 174.700 -0.016 0.000 1.062 69 T CA 1.077 63.163 62.100 -0.023 0.000 1.139 69 T CB -0.811 68.054 68.868 -0.004 0.000 0.883 69 T HN 0.518 nan 8.240 nan 0.000 0.468 70 Y N 2.286 122.559 120.300 -0.045 0.000 2.128 70 Y HA -0.021 4.542 4.550 0.022 0.000 0.284 70 Y C 2.382 178.271 175.900 -0.018 0.000 1.154 70 Y CA 1.675 59.772 58.100 -0.004 0.000 1.149 70 Y CB -0.264 38.212 38.460 0.027 0.000 0.976 70 Y HN 0.127 nan 8.280 nan 0.000 0.505 71 K N -0.548 119.845 120.400 -0.011 0.000 2.147 71 K HA -0.167 4.165 4.320 0.019 0.000 0.205 71 K C 1.915 178.365 176.600 -0.249 0.000 1.049 71 K CA 1.231 57.448 56.287 -0.117 0.000 0.936 71 K CB -0.368 32.123 32.500 -0.014 0.000 0.722 71 K HN 0.258 nan 8.250 nan 0.000 0.446 72 L N 1.196 122.249 121.223 -0.283 0.000 1.961 72 L HA -0.176 4.175 4.340 0.019 0.000 0.210 72 L C 2.140 178.562 176.870 -0.746 0.000 1.072 72 L CA 1.392 55.925 54.840 -0.512 0.000 0.749 72 L CB -0.684 41.121 42.059 -0.423 0.000 0.889 72 L HN 0.092 nan 8.230 nan 0.000 0.432 73 L N -1.213 119.709 121.223 -0.502 0.000 2.051 73 L HA -0.281 4.071 4.340 0.019 0.000 0.214 73 L C 2.715 179.418 176.870 -0.279 0.000 1.076 73 L CA 2.194 56.837 54.840 -0.328 0.000 0.758 73 L CB -0.720 41.140 42.059 -0.332 0.000 0.890 73 L HN 0.427 nan 8.230 nan 0.000 0.433 74 S N -2.053 113.443 115.700 -0.339 0.000 2.402 74 S HA -0.176 4.305 4.470 0.019 0.000 0.229 74 S C 1.863 176.352 174.600 -0.184 0.000 1.021 74 S CA 1.659 59.720 58.200 -0.232 0.000 0.974 74 S CB -0.342 62.661 63.200 -0.328 0.000 0.800 74 S HN 0.662 nan 8.310 nan 0.000 0.484 75 T N 0.713 115.134 114.554 -0.223 0.000 2.777 75 T HA -0.031 4.330 4.350 0.019 0.000 0.266 75 T C 1.370 176.065 174.700 -0.008 0.000 1.040 75 T CA 1.408 63.424 62.100 -0.139 0.000 1.141 75 T CB -0.510 68.245 68.868 -0.188 0.000 0.868 75 T HN 0.599 nan 8.240 nan 0.000 0.444 76 Y N 1.236 121.501 120.300 -0.059 0.000 2.145 76 Y HA -0.165 4.399 4.550 0.023 0.000 0.286 76 Y C 2.879 178.748 175.900 -0.053 0.000 1.145 76 Y CA 0.966 59.065 58.100 -0.002 0.000 1.148 76 Y CB -0.103 38.418 38.460 0.102 0.000 0.981 76 Y HN 0.286 nan 8.280 nan 0.000 0.507 77 E N 0.368 120.492 120.200 -0.127 0.000 2.058 77 E HA -0.209 4.152 4.350 0.019 0.000 0.194 77 E C 2.187 178.647 176.600 -0.234 0.000 0.997 77 E CA 1.632 57.675 56.400 -0.595 0.000 0.801 77 E CB -0.086 29.168 29.700 -0.742 0.000 0.746 77 E HN 0.282 nan 8.360 nan 0.000 0.450 78 S N 0.485 116.107 115.700 -0.130 0.000 2.383 78 S HA -0.223 4.258 4.470 0.019 0.000 0.229 78 S C 1.828 176.405 174.600 -0.037 0.000 1.030 78 S CA 1.437 59.592 58.200 -0.076 0.000 1.002 78 S CB -0.287 62.878 63.200 -0.058 0.000 0.829 78 S HN 0.401 nan 8.310 nan 0.000 0.467 79 E N 0.990 121.188 120.200 -0.003 0.000 2.072 79 E HA -0.112 4.250 4.350 0.019 0.000 0.191 79 E C 1.969 178.589 176.600 0.033 0.000 0.985 79 E CA 1.221 57.627 56.400 0.010 0.000 0.801 79 E CB -0.108 29.604 29.700 0.021 0.000 0.750 79 E HN 0.354 nan 8.360 nan 0.000 0.452 80 S N 0.868 116.608 115.700 0.067 0.000 2.356 80 S HA -0.120 4.361 4.470 0.019 0.000 0.223 80 S C 1.702 176.377 174.600 0.126 0.000 1.032 80 S CA 1.105 59.397 58.200 0.152 0.000 1.005 80 S CB -0.332 63.026 63.200 0.263 0.000 0.867 80 S HN 0.351 nan 8.310 nan 0.000 0.449 81 N N 1.115 119.835 118.700 0.033 0.000 2.149 81 N HA -0.062 4.690 4.740 0.019 0.000 0.188 81 N C 1.889 177.379 175.510 -0.033 0.000 1.019 81 N CA 0.997 54.048 53.050 0.002 0.000 0.857 81 N CB -0.635 37.831 38.487 -0.036 0.000 0.997 81 N HN 0.285 nan 8.380 nan 0.000 0.426 82 S N 0.114 115.775 115.700 -0.066 0.000 2.383 82 S HA -0.077 4.404 4.470 0.019 0.000 0.227 82 S C 1.726 176.153 174.600 -0.288 0.000 1.026 82 S CA 0.467 58.532 58.200 -0.225 0.000 0.981 82 S CB -0.336 62.744 63.200 -0.201 0.000 0.818 82 S HN 0.257 nan 8.310 nan 0.000 0.472 83 F N 2.795 122.619 119.950 -0.209 0.000 2.095 83 F HA -0.095 4.440 4.527 0.013 0.000 0.298 83 F C 2.009 177.781 175.800 -0.046 0.000 1.104 83 F CA 1.795 59.738 58.000 -0.095 0.000 1.232 83 F CB -0.867 38.122 39.000 -0.018 0.000 0.987 83 F HN 0.215 nan 8.300 nan 0.000 0.475 84 D N 0.013 120.398 120.400 -0.025 0.000 2.092 84 D HA -0.210 4.442 4.640 0.019 0.000 0.193 84 D C 2.171 178.420 176.300 -0.084 0.000 0.994 84 D CA 1.594 55.536 54.000 -0.096 0.000 0.828 84 D CB -0.538 40.250 40.800 -0.020 0.000 0.963 84 D HN 0.327 nan 8.370 nan 0.000 0.450 85 E N 0.483 120.639 120.200 -0.074 0.000 2.070 85 E HA -0.218 4.144 4.350 0.019 0.000 0.197 85 E C 1.927 178.560 176.600 0.055 0.000 1.004 85 E CA 1.580 57.960 56.400 -0.033 0.000 0.805 85 E CB -0.341 29.319 29.700 -0.067 0.000 0.744 85 E HN 0.567 nan 8.360 nan 0.000 0.451 86 H N -0.910 118.153 119.070 -0.011 0.000 2.357 86 H HA -0.087 4.479 4.556 0.016 0.000 0.301 86 H C 1.909 177.207 175.328 -0.051 0.000 1.082 86 H CA 0.775 56.815 56.048 -0.013 0.000 1.342 86 H CB 0.089 29.862 29.762 0.018 0.000 1.389 86 H HN 0.177 nan 8.280 nan 0.000 0.511 87 I N 1.629 122.186 120.570 -0.022 0.000 2.127 87 I HA -0.253 3.929 4.170 0.019 0.000 0.241 87 I C 2.124 178.217 176.117 -0.040 0.000 1.075 87 I CA 1.476 62.719 61.300 -0.094 0.000 1.334 87 I CB -0.862 36.977 38.000 -0.268 0.000 1.040 87 I HN 0.248 nan 8.210 nan 0.000 0.405 88 K N 0.476 120.851 120.400 -0.042 0.000 2.044 88 K HA -0.222 4.109 4.320 0.019 0.000 0.210 88 K C 1.767 178.386 176.600 0.030 0.000 1.049 88 K CA 1.842 58.115 56.287 -0.023 0.000 0.927 88 K CB -0.218 32.270 32.500 -0.020 0.000 0.713 88 K HN 0.296 nan 8.250 nan 0.000 0.443 89 D N 1.035 121.470 120.400 0.058 0.000 2.084 89 D HA -0.170 4.482 4.640 0.019 0.000 0.194 89 D C 1.879 178.239 176.300 0.100 0.000 0.990 89 D CA 0.943 54.991 54.000 0.079 0.000 0.826 89 D CB -0.391 40.462 40.800 0.088 0.000 0.971 89 D HN 0.189 nan 8.370 nan 0.000 0.453 90 L N 0.161 121.444 121.223 0.099 0.000 2.081 90 L HA -0.217 4.134 4.340 0.019 0.000 0.212 90 L C 1.849 178.839 176.870 0.200 0.000 1.080 90 L CA 1.655 56.573 54.840 0.130 0.000 0.754 90 L CB -0.132 41.995 42.059 0.114 0.000 0.893 90 L HN -0.088 nan 8.230 nan 0.000 0.433 91 K N 0.350 120.850 120.400 0.167 0.000 2.031 91 K HA -0.178 4.153 4.320 0.019 0.000 0.205 91 K C 2.253 179.098 176.600 0.409 0.000 1.049 91 K CA 1.689 58.144 56.287 0.279 0.000 0.939 91 K CB -0.161 32.337 32.500 -0.002 0.000 0.717 91 K HN 0.312 nan 8.250 nan 0.000 0.438 92 K N 1.019 121.559 120.400 0.233 0.000 2.063 92 K HA -0.172 4.160 4.320 0.019 0.000 0.208 92 K C 1.651 178.368 176.600 0.196 0.000 1.048 92 K CA 1.575 57.985 56.287 0.205 0.000 0.928 92 K CB 0.029 32.602 32.500 0.122 0.000 0.713 92 K HN 0.051 nan 8.250 nan 0.000 0.442 93 N N 0.242 119.051 118.700 0.181 0.000 2.188 93 N HA -0.153 4.599 4.740 0.019 0.000 0.184 93 N C 1.554 177.153 175.510 0.149 0.000 1.018 93 N CA 1.038 54.171 53.050 0.137 0.000 0.858 93 N CB -0.379 38.178 38.487 0.118 0.000 0.989 93 N HN 0.215 nan 8.380 nan 0.000 0.426 94 F N 2.184 122.188 119.950 0.090 0.000 2.075 94 F HA -0.178 4.362 4.527 0.022 0.000 0.297 94 F C 2.366 178.144 175.800 -0.036 0.000 1.113 94 F CA 1.500 59.527 58.000 0.045 0.000 1.218 94 F CB -0.157 38.909 39.000 0.111 0.000 0.984 94 F HN -0.150 nan 8.300 nan 0.000 0.472 95 K N 0.621 121.145 120.400 0.206 0.000 2.063 95 K HA -0.229 4.103 4.320 0.019 0.000 0.208 95 K C 2.084 178.637 176.600 -0.078 0.000 1.048 95 K CA 2.058 58.348 56.287 0.005 0.000 0.928 95 K CB -0.507 32.136 32.500 0.239 0.000 0.713 95 K HN 0.486 nan 8.250 nan 0.000 0.442 96 Q N -0.778 119.015 119.800 -0.011 0.000 2.119 96 Q HA -0.091 4.260 4.340 0.019 0.000 0.201 96 Q C 2.235 178.183 176.000 -0.087 0.000 0.972 96 Q CA 1.588 57.374 55.803 -0.029 0.000 0.847 96 Q CB -0.119 28.625 28.738 0.010 0.000 0.903 96 Q HN 0.310 nan 8.270 nan 0.000 0.433 97 S N -0.178 115.443 115.700 -0.132 0.000 2.371 97 S HA -0.140 4.342 4.470 0.019 0.000 0.224 97 S C 2.029 176.478 174.600 -0.251 0.000 1.029 97 S CA 1.295 59.396 58.200 -0.166 0.000 0.978 97 S CB -0.221 62.878 63.200 -0.168 0.000 0.833 97 S HN 0.357 nan 8.310 nan 0.000 0.466 98 S N 0.896 116.335 115.700 -0.434 0.000 2.382 98 S HA -0.114 4.367 4.470 0.019 0.000 0.228 98 S C 1.427 175.884 174.600 -0.238 0.000 1.027 98 S CA 1.475 59.399 58.200 -0.460 0.000 0.991 98 S CB -0.626 62.129 63.200 -0.741 0.000 0.823 98 S HN 0.536 nan 8.310 nan 0.000 0.469 99 D N 1.026 121.319 120.400 -0.178 0.000 2.310 99 D HA 0.072 4.723 4.640 0.019 0.000 0.212 99 D C 1.627 177.887 176.300 -0.067 0.000 0.965 99 D CA 0.938 54.878 54.000 -0.100 0.000 0.879 99 D CB -0.165 40.597 40.800 -0.064 0.000 0.921 99 D HN 0.518 nan 8.370 nan 0.000 0.510 100 A N -0.277 122.501 122.820 -0.070 0.000 2.275 100 A HA 0.095 4.427 4.320 0.019 0.000 0.212 100 A C 0.999 178.568 177.584 -0.025 0.000 1.201 100 A CA -0.194 51.818 52.037 -0.042 0.000 0.843 100 A CB 0.127 19.103 19.000 -0.041 0.000 0.873 100 A HN 0.172 nan 8.150 nan 0.000 0.492 101 C N 1.076 120.362 119.300 -0.024 0.000 2.401 101 C HA 0.508 4.979 4.460 0.019 0.000 0.365 101 C C -2.174 172.862 174.990 0.077 0.000 1.250 101 C CA -1.098 57.950 59.018 0.050 0.000 2.131 101 C CB 0.571 28.354 27.740 0.072 0.000 2.445 101 C HN 0.365 nan 8.230 nan 0.000 0.550 102 P HA 0.175 nan 4.420 nan 0.000 0.271 102 P C -0.409 176.994 177.300 0.172 0.000 1.216 102 P CA 0.042 63.208 63.100 0.112 0.000 0.776 102 P CB 0.407 32.151 31.700 0.072 0.000 0.881 103 Q N 0.878 120.734 119.800 0.093 0.000 2.584 103 Q HA 0.168 4.520 4.340 0.019 0.000 0.235 103 Q C 0.077 176.174 176.000 0.161 0.000 1.079 103 Q CA -0.284 55.562 55.803 0.072 0.000 0.977 103 Q CB 0.244 28.992 28.738 0.017 0.000 1.293 103 Q HN 0.347 nan 8.270 nan 0.000 0.553 104 I N 2.113 122.776 120.570 0.155 0.000 2.441 104 I HA 0.075 4.257 4.170 0.019 0.000 0.287 104 I C -0.638 175.608 176.117 0.214 0.000 1.049 104 I CA 0.606 62.055 61.300 0.249 0.000 1.381 104 I CB 0.428 38.597 38.000 0.282 0.000 1.409 104 I HN 0.661 nan 8.210 nan 0.000 0.523 105 D N 4.526 125.067 120.400 0.234 0.000 2.692 105 D HA 0.150 4.801 4.640 0.019 0.000 0.303 105 D C 0.512 176.915 176.300 0.171 0.000 1.278 105 D CA -0.650 53.444 54.000 0.157 0.000 0.852 105 D CB 0.255 41.118 40.800 0.104 0.000 1.375 105 D HN 0.317 nan 8.370 nan 0.000 0.453 106 L N -0.049 121.234 121.223 0.099 0.000 2.089 106 L HA -0.231 4.120 4.340 0.019 0.000 0.213 106 L C 2.303 179.247 176.870 0.124 0.000 1.079 106 L CA 2.397 57.288 54.840 0.085 0.000 0.758 106 L CB -0.598 41.484 42.059 0.038 0.000 0.891 106 L HN 0.604 nan 8.230 nan 0.000 0.433 107 S N -2.525 113.240 115.700 0.108 0.000 2.371 107 S HA -0.118 4.364 4.470 0.019 0.000 0.219 107 S C 1.943 176.608 174.600 0.109 0.000 1.040 107 S CA 1.006 59.260 58.200 0.090 0.000 0.958 107 S CB -0.528 62.701 63.200 0.049 0.000 0.860 107 S HN 0.236 nan 8.310 nan 0.000 0.487 108 T N 1.562 116.190 114.554 0.123 0.000 2.699 108 T HA -0.140 4.221 4.350 0.019 0.000 0.268 108 T C 1.313 176.156 174.700 0.239 0.000 1.036 108 T CA 1.572 63.746 62.100 0.124 0.000 1.147 108 T CB -0.637 68.355 68.868 0.206 0.000 0.862 108 T HN 0.625 nan 8.240 nan 0.000 0.446 109 W N 2.134 123.524 121.300 0.149 0.000 2.342 109 W HA -0.168 4.504 4.660 0.020 0.000 0.297 109 W C 1.257 177.846 176.519 0.118 0.000 1.213 109 W CA 1.660 59.104 57.345 0.165 0.000 1.251 109 W CB -0.495 29.024 29.460 0.098 0.000 1.136 109 W HN 0.372 nan 8.180 nan 0.000 0.526 110 D N -0.160 120.394 120.400 0.256 0.000 2.149 110 D HA -0.150 4.502 4.640 0.019 0.000 0.201 110 D C 2.197 178.485 176.300 -0.019 0.000 0.972 110 D CA 1.620 55.696 54.000 0.126 0.000 0.835 110 D CB -0.119 40.764 40.800 0.138 0.000 0.966 110 D HN 0.095 nan 8.370 nan 0.000 0.476 111 K N -0.353 120.011 120.400 -0.059 0.000 2.057 111 K HA -0.143 4.189 4.320 0.019 0.000 0.207 111 K C 1.794 178.256 176.600 -0.230 0.000 1.049 111 K CA 0.920 57.107 56.287 -0.167 0.000 0.931 111 K CB -0.194 32.154 32.500 -0.252 0.000 0.714 111 K HN 0.227 nan 8.250 nan 0.000 0.440 112 Y N 0.911 121.118 120.300 -0.156 0.000 2.333 112 Y HA -0.136 4.425 4.550 0.020 0.000 0.290 112 Y C 2.478 178.224 175.900 -0.258 0.000 1.144 112 Y CA 1.142 59.116 58.100 -0.211 0.000 1.228 112 Y CB -0.169 38.129 38.460 -0.270 0.000 0.985 112 Y HN 0.027 nan 8.280 nan 0.000 0.542 113 R N -0.839 119.553 120.500 -0.180 0.000 2.075 113 R HA -0.120 4.231 4.340 0.019 0.000 0.226 113 R C 2.393 178.642 176.300 -0.086 0.000 1.114 113 R CA 1.655 57.644 56.100 -0.186 0.000 0.972 113 R CB -0.439 29.733 30.300 -0.215 0.000 0.869 113 R HN 0.166 nan 8.270 nan 0.000 0.437 114 T N -1.854 112.658 114.554 -0.070 0.000 2.985 114 T HA 0.078 4.439 4.350 0.019 0.000 0.266 114 T C 1.113 175.784 174.700 -0.049 0.000 1.076 114 T CA 1.527 63.599 62.100 -0.046 0.000 1.135 114 T CB -0.019 68.825 68.868 -0.039 0.000 0.890 114 T HN 0.624 nan 8.240 nan 0.000 0.480 115 G N 0.332 109.093 108.800 -0.065 0.000 2.231 115 G HA2 -0.193 3.779 3.960 0.019 0.000 0.206 115 G HA3 -0.193 3.779 3.960 0.019 0.000 0.206 115 G C 0.745 175.596 174.900 -0.082 0.000 0.996 115 G CA 0.497 45.563 45.100 -0.056 0.000 0.645 115 G HN 0.529 nan 8.290 nan 0.000 0.498 116 E N -0.126 120.010 120.200 -0.106 0.000 2.065 116 E HA -0.053 4.309 4.350 0.019 0.000 0.201 116 E C 1.005 177.503 176.600 -0.170 0.000 1.016 116 E CA 0.955 57.282 56.400 -0.121 0.000 0.818 116 E CB -0.004 29.621 29.700 -0.125 0.000 0.749 116 E HN 0.532 nan 8.360 nan 0.000 0.453 117 L N 0.889 121.937 121.223 -0.293 0.000 2.322 117 L HA 0.299 4.650 4.340 0.019 0.000 0.279 117 L C -0.102 176.643 176.870 -0.207 0.000 1.036 117 L CA -0.664 53.930 54.840 -0.410 0.000 0.807 117 L CB 1.808 43.260 42.059 -1.012 0.000 1.226 117 L HN 0.027 nan 8.230 nan 0.000 0.433 118 T N -0.288 114.256 114.554 -0.017 0.000 2.881 118 T HA 0.797 5.158 4.350 0.019 0.000 0.290 118 T C -0.557 174.246 174.700 0.171 0.000 1.000 118 T CA -0.724 61.441 62.100 0.109 0.000 0.978 118 T CB 1.949 70.835 68.868 0.030 0.000 0.997 118 T HN 0.654 nan 8.240 nan 0.000 0.443 119 A N 4.208 127.128 122.820 0.167 0.000 2.311 119 A HA 0.940 5.272 4.320 0.019 0.000 0.334 119 A C -2.568 174.990 177.584 -0.044 0.000 1.139 119 A CA -2.119 49.925 52.037 0.013 0.000 0.830 119 A CB 0.562 19.464 19.000 -0.164 0.000 1.234 119 A HN 0.749 nan 8.150 nan 0.000 0.483 120 P HA 0.218 nan 4.420 nan 0.000 0.276 120 P C -1.058 176.318 177.300 0.126 0.000 1.230 120 P CA -0.184 62.880 63.100 -0.058 0.000 0.776 120 P CB 0.819 32.393 31.700 -0.210 0.000 0.888 121 K N 3.005 123.518 120.400 0.189 0.000 2.347 121 K HA 0.146 4.478 4.320 0.019 0.000 0.262 121 K C 1.099 177.849 176.600 0.250 0.000 1.052 121 K CA -0.624 55.793 56.287 0.216 0.000 0.946 121 K CB 0.384 32.948 32.500 0.106 0.000 1.220 121 K HN 0.185 nan 8.250 nan 0.000 0.450 122 L N 3.810 125.187 121.223 0.257 0.000 2.079 122 L HA -0.234 4.117 4.340 0.019 0.000 0.210 122 L C 2.011 178.913 176.870 0.053 0.000 1.081 122 L CA 2.373 57.220 54.840 0.012 0.000 0.752 122 L CB -0.475 41.275 42.059 -0.514 0.000 0.896 122 L HN 0.801 nan 8.230 nan 0.000 0.433 123 S N -1.426 114.298 115.700 0.040 0.000 2.383 123 S HA -0.228 4.254 4.470 0.019 0.000 0.229 123 S C 1.786 176.479 174.600 0.156 0.000 1.030 123 S CA 1.407 59.651 58.200 0.074 0.000 1.002 123 S CB -0.699 62.523 63.200 0.037 0.000 0.829 123 S HN 0.666 nan 8.310 nan 0.000 0.467 124 E N 1.331 121.604 120.200 0.121 0.000 2.072 124 E HA 0.050 4.412 4.350 0.019 0.000 0.190 124 E C 2.130 178.798 176.600 0.113 0.000 0.982 124 E CA 1.098 57.562 56.400 0.107 0.000 0.803 124 E CB -0.379 29.369 29.700 0.080 0.000 0.755 124 E HN 0.512 nan 8.360 nan 0.000 0.453 125 L N 0.271 121.576 121.223 0.136 0.000 2.131 125 L HA -0.194 4.158 4.340 0.019 0.000 0.210 125 L C 2.511 179.462 176.870 0.136 0.000 1.092 125 L CA 1.052 55.969 54.840 0.129 0.000 0.759 125 L CB -0.469 41.694 42.059 0.174 0.000 0.903 125 L HN 0.188 nan 8.230 nan 0.000 0.435 126 Y N 0.653 120.974 120.300 0.035 0.000 2.184 126 Y HA -0.150 4.400 4.550 0.001 0.000 0.290 126 Y C 2.267 178.198 175.900 0.052 0.000 1.129 126 Y CA 1.327 59.447 58.100 0.032 0.000 1.144 126 Y CB -0.110 38.360 38.460 0.017 0.000 0.995 126 Y HN -0.033 nan 8.280 nan 0.000 0.513 127 L N 0.402 121.652 121.223 0.044 0.000 2.141 127 L HA -0.185 4.167 4.340 0.019 0.000 0.209 127 L C 0.486 177.307 176.870 -0.081 0.000 1.094 127 L CA 1.016 55.818 54.840 -0.062 0.000 0.763 127 L CB -0.481 41.610 42.059 0.052 0.000 0.908 127 L HN 0.228 nan 8.230 nan 0.000 0.437 128 N N 0.433 119.112 118.700 -0.036 0.000 2.920 128 N HA 0.253 5.005 4.740 0.019 0.000 0.310 128 N C -0.193 175.280 175.510 -0.062 0.000 1.384 128 N CA 0.214 53.242 53.050 -0.037 0.000 1.083 128 N CB 0.419 38.903 38.487 -0.005 0.000 1.389 128 N HN 0.273 nan 8.380 nan 0.000 0.521 129 M N -0.069 119.467 119.600 -0.107 0.000 2.368 129 M HA 0.274 4.765 4.480 0.019 0.000 0.311 129 M C -0.976 175.218 176.300 -0.176 0.000 1.168 129 M CA -1.636 53.570 55.300 -0.156 0.000 1.044 129 M CB 0.587 33.092 32.600 -0.157 0.000 1.506 129 M HN -0.125 nan 8.290 nan 0.000 0.475 130 P HA -0.197 nan 4.420 nan 0.000 0.210 130 P C -0.057 177.198 177.300 -0.075 0.000 1.151 130 P CA 2.003 64.976 63.100 -0.211 0.000 0.949 130 P CB -0.066 31.412 31.700 -0.371 0.000 0.786 131 T N -2.829 111.733 114.554 0.013 0.000 4.393 131 T HA -0.071 4.290 4.350 0.019 0.000 0.334 131 T C -1.885 172.859 174.700 0.072 0.000 0.761 131 T CA 0.333 62.480 62.100 0.079 0.000 1.979 131 T CB -2.398 66.477 68.868 0.012 0.000 1.898 131 T HN 0.374 nan 8.240 nan 0.000 0.941 132 P HA 0.814 nan 4.420 nan 0.000 0.284 132 P C -0.769 176.568 177.300 0.062 0.000 1.287 132 P CA -0.351 62.790 63.100 0.068 0.000 0.824 132 P CB 1.489 33.231 31.700 0.071 0.000 1.180 133 E N 0.358 120.580 120.200 0.037 0.000 2.381 133 E HA 0.181 4.542 4.350 0.019 0.000 0.286 133 E C -1.926 174.683 176.600 0.015 0.000 0.960 133 E CA -1.098 55.317 56.400 0.025 0.000 0.793 133 E CB 2.005 31.716 29.700 0.019 0.000 1.225 133 E HN 0.343 nan 8.360 nan 0.000 0.420 134 P HA 0.174 nan 4.420 nan 0.000 0.221 134 P C 0.604 177.909 177.300 0.007 0.000 1.155 134 P CA 1.125 64.227 63.100 0.003 0.000 0.812 134 P CB 0.323 32.018 31.700 -0.008 0.000 0.801 135 A N -1.225 121.603 122.820 0.013 0.000 3.383 135 A HA -0.156 4.176 4.320 0.019 0.000 0.264 135 A C 0.773 178.361 177.584 0.007 0.000 1.154 135 A CA 1.657 53.706 52.037 0.021 0.000 1.179 135 A CB -2.592 16.433 19.000 0.040 0.000 1.133 135 A HN 0.547 nan 8.150 nan 0.000 0.933 136 T N -1.636 112.915 114.554 -0.004 0.000 2.678 136 T HA 0.736 5.098 4.350 0.019 0.000 0.260 136 T C 0.057 174.751 174.700 -0.010 0.000 0.932 136 T CA 0.219 62.312 62.100 -0.012 0.000 1.043 136 T CB 0.908 69.761 68.868 -0.025 0.000 1.413 136 T HN 0.887 nan 8.240 nan 0.000 0.568 137 M N 1.600 121.191 119.600 -0.015 0.000 2.472 137 M HA 0.547 5.039 4.480 0.019 0.000 0.331 137 M C -0.338 175.953 176.300 -0.015 0.000 1.170 137 M CA -0.758 54.534 55.300 -0.013 0.000 1.009 137 M CB 1.716 34.309 32.600 -0.012 0.000 1.672 137 M HN 0.388 nan 8.290 nan 0.000 0.453 138 V N 6.647 126.555 119.914 -0.010 0.000 1.935 138 V HA 0.077 4.209 4.120 0.019 0.000 0.262 138 V C -0.070 176.021 176.094 -0.004 0.000 1.726 138 V CA -0.161 62.135 62.300 -0.006 0.000 1.656 138 V CB -1.483 30.340 31.823 -0.000 0.000 1.532 138 V HN 0.823 nan 8.190 nan 0.000 0.509 139 N N 3.324 122.017 118.700 -0.012 0.000 2.219 139 N HA -0.162 4.590 4.740 0.019 0.000 0.263 139 N C 0.338 175.847 175.510 -0.002 0.000 1.269 139 N CA 0.655 53.696 53.050 -0.015 0.000 0.831 139 N CB 0.025 38.494 38.487 -0.031 0.000 1.059 139 N HN 0.698 nan 8.380 nan 0.000 0.475 140 N N 1.275 119.970 118.700 -0.008 0.000 3.124 140 N HA -0.017 4.734 4.740 0.019 0.000 0.284 140 N C -0.645 174.858 175.510 -0.012 0.000 1.209 140 N CA -0.459 52.587 53.050 -0.006 0.000 1.149 140 N CB -0.006 38.474 38.487 -0.012 0.000 1.434 140 N HN 0.374 nan 8.380 nan 0.000 0.529 141 T N -0.709 113.846 114.554 0.002 0.000 2.853 141 T HA 0.024 4.386 4.350 0.019 0.000 0.298 141 T C 1.037 175.713 174.700 -0.039 0.000 0.978 141 T CA -0.564 61.531 62.100 -0.009 0.000 1.152 141 T CB 1.137 70.041 68.868 0.060 0.000 0.914 141 T HN 0.322 nan 8.240 nan 0.000 0.539 142 D N 2.290 122.661 120.400 -0.049 0.000 2.170 142 D HA -0.205 4.446 4.640 0.019 0.000 0.193 142 D C 2.133 178.379 176.300 -0.090 0.000 1.004 142 D CA 2.173 56.139 54.000 -0.057 0.000 0.860 142 D CB -0.268 40.506 40.800 -0.044 0.000 0.931 142 D HN 0.806 nan 8.370 nan 0.000 0.448 143 T N -1.291 113.189 114.554 -0.123 0.000 3.007 143 T HA -0.061 4.301 4.350 0.019 0.000 0.270 143 T C 1.941 176.421 174.700 -0.366 0.000 1.107 143 T CA 0.520 62.489 62.100 -0.218 0.000 1.118 143 T CB -0.316 68.422 68.868 -0.217 0.000 0.889 143 T HN 0.190 nan 8.240 nan 0.000 0.506 144 L N -0.320 120.718 121.223 -0.309 0.000 2.209 144 L HA 0.115 4.467 4.340 0.019 0.000 0.207 144 L C 2.630 179.409 176.870 -0.151 0.000 1.094 144 L CA 1.086 55.760 54.840 -0.277 0.000 0.790 144 L CB -0.195 41.816 42.059 -0.079 0.000 0.932 144 L HN 0.274 nan 8.230 nan 0.000 0.447 145 K N 0.124 120.462 120.400 -0.104 0.000 2.057 145 K HA -0.144 4.187 4.320 0.019 0.000 0.206 145 K C 1.951 178.509 176.600 -0.070 0.000 1.050 145 K CA 1.276 57.524 56.287 -0.065 0.000 0.935 145 K CB -0.131 32.341 32.500 -0.047 0.000 0.715 145 K HN 0.283 nan 8.250 nan 0.000 0.439 146 I N 1.375 121.891 120.570 -0.089 0.000 2.208 146 I HA -0.294 3.887 4.170 0.019 0.000 0.245 146 I C 2.254 178.314 176.117 -0.095 0.000 1.097 146 I CA 1.259 62.512 61.300 -0.078 0.000 1.363 146 I CB -0.329 37.621 38.000 -0.083 0.000 1.051 146 I HN 0.119 nan 8.210 nan 0.000 0.413 147 L N 0.354 121.493 121.223 -0.139 0.000 2.027 147 L HA -0.205 4.147 4.340 0.019 0.000 0.206 147 L C 2.635 179.423 176.870 -0.137 0.000 1.074 147 L CA 1.142 55.893 54.840 -0.149 0.000 0.745 147 L CB -0.521 41.426 42.059 -0.188 0.000 0.898 147 L HN 0.141 nan 8.230 nan 0.000 0.433 148 K N 0.248 120.581 120.400 -0.112 0.000 2.032 148 K HA -0.147 4.185 4.320 0.019 0.000 0.209 148 K C 1.789 178.321 176.600 -0.114 0.000 1.048 148 K CA 1.763 57.992 56.287 -0.097 0.000 0.927 148 K CB -0.487 31.991 32.500 -0.037 0.000 0.712 148 K HN 0.067 nan 8.250 nan 0.000 0.441 149 V N 0.763 120.650 119.914 -0.044 0.000 2.346 149 V HA -0.146 3.986 4.120 0.019 0.000 0.244 149 V C 2.206 178.293 176.094 -0.013 0.000 1.037 149 V CA 1.291 63.608 62.300 0.029 0.000 1.029 149 V CB -0.584 31.269 31.823 0.050 0.000 0.663 149 V HN 0.315 nan 8.190 nan 0.000 0.454 150 L N 1.978 123.177 121.223 -0.041 0.000 2.058 150 L HA -0.212 4.140 4.340 0.019 0.000 0.226 150 L C 0.239 177.105 176.870 -0.007 0.000 1.089 150 L CA 3.043 57.875 54.840 -0.015 0.000 0.799 150 L CB -1.849 40.175 42.059 -0.058 0.000 0.900 150 L HN 0.295 nan 8.230 nan 0.000 0.442 151 P HA -0.227 nan 4.420 nan 0.000 0.218 151 P C 1.579 178.896 177.300 0.029 0.000 1.148 151 P CA 1.802 64.813 63.100 -0.148 0.000 0.822 151 P CB -0.276 31.229 31.700 -0.325 0.000 0.784 152 Y N -0.277 120.063 120.300 0.068 0.000 2.220 152 Y HA -0.046 4.516 4.550 0.020 0.000 0.291 152 Y C 2.723 178.673 175.900 0.084 0.000 1.129 152 Y CA 0.276 58.415 58.100 0.065 0.000 1.161 152 Y CB -0.559 37.920 38.460 0.032 0.000 0.997 152 Y HN -0.208 nan 8.280 nan 0.000 0.522 153 I N -0.812 119.904 120.570 0.244 0.000 2.546 153 I HA -0.286 3.896 4.170 0.019 0.000 0.255 153 I C 2.364 178.585 176.117 0.174 0.000 1.163 153 I CA 0.640 62.037 61.300 0.162 0.000 1.457 153 I CB -0.337 37.732 38.000 0.115 0.000 1.092 153 I HN 0.518 nan 8.210 nan 0.000 0.434 154 W N 3.640 124.956 121.300 0.027 0.000 2.354 154 W HA -0.255 4.417 4.660 0.020 0.000 0.315 154 W C 2.217 178.749 176.519 0.022 0.000 1.206 154 W CA 2.193 59.546 57.345 0.012 0.000 1.290 154 W CB -0.491 28.967 29.460 -0.004 0.000 1.152 154 W HN 0.332 nan 8.180 nan 0.000 0.489 155 N N 0.446 119.307 118.700 0.268 0.000 2.459 155 N HA -0.145 4.607 4.740 0.019 0.000 0.181 155 N C -0.543 174.990 175.510 0.037 0.000 1.046 155 N CA 1.303 54.431 53.050 0.129 0.000 0.904 155 N CB -0.504 38.108 38.487 0.209 0.000 0.964 155 N HN 0.042 nan 8.380 nan 0.000 0.444 156 D N 0.051 120.484 120.400 0.054 0.000 2.584 156 D HA 0.196 4.847 4.640 0.019 0.000 0.238 156 D C -2.185 174.129 176.300 0.022 0.000 1.302 156 D CA -1.512 52.500 54.000 0.021 0.000 0.884 156 D CB 1.164 41.982 40.800 0.030 0.000 1.456 156 D HN -0.112 nan 8.370 nan 0.000 0.528 157 P HA -0.156 nan 4.420 nan 0.000 0.225 157 P C 0.926 178.230 177.300 0.006 0.000 1.141 157 P CA 1.207 64.307 63.100 -0.000 0.000 0.774 157 P CB 0.070 31.752 31.700 -0.030 0.000 0.760 158 T N -4.043 110.514 114.554 0.004 0.000 2.990 158 T HA 0.042 4.404 4.350 0.019 0.000 0.250 158 T C 1.097 175.798 174.700 0.002 0.000 1.041 158 T CA 0.005 62.108 62.100 0.003 0.000 1.010 158 T CB -1.496 67.372 68.868 -0.001 0.000 1.003 158 T HN 0.247 nan 8.240 nan 0.000 0.499 159 C N 3.039 122.342 119.300 0.004 0.000 2.211 159 C HA 0.326 4.798 4.460 0.019 0.000 0.393 159 C C 0.729 175.711 174.990 -0.014 0.000 1.531 159 C CA -1.685 57.327 59.018 -0.009 0.000 1.465 159 C CB -1.574 26.162 27.740 -0.008 0.000 2.534 159 C HN 0.380 nan 8.230 nan 0.000 0.592 160 V N 6.831 126.729 119.914 -0.026 0.000 2.390 160 V HA 0.142 4.273 4.120 0.019 0.000 0.260 160 V C 0.843 176.915 176.094 -0.036 0.000 1.043 160 V CA 0.142 62.427 62.300 -0.025 0.000 1.047 160 V CB -0.667 31.142 31.823 -0.025 0.000 1.066 160 V HN 0.716 nan 8.190 nan 0.000 0.481 161 I N 8.638 129.195 120.570 -0.022 0.000 2.441 161 I HA 0.371 4.552 4.170 0.019 0.000 0.287 161 I C -1.273 174.832 176.117 -0.020 0.000 1.049 161 I CA -1.811 59.477 61.300 -0.020 0.000 1.381 161 I CB 1.175 39.183 38.000 0.013 0.000 1.409 161 I HN 0.462 nan 8.210 nan 0.000 0.523 162 P HA 0.281 nan 4.420 nan 0.000 0.314 162 P C -1.313 175.979 177.300 -0.013 0.000 1.306 162 P CA -0.592 62.495 63.100 -0.021 0.000 0.782 162 P CB 0.619 32.304 31.700 -0.025 0.000 1.337 163 D N 0.511 120.903 120.400 -0.013 0.000 2.417 163 D HA 0.270 4.922 4.640 0.019 0.000 0.250 163 D C -0.114 176.182 176.300 -0.006 0.000 1.166 163 D CA -0.166 53.826 54.000 -0.013 0.000 0.881 163 D CB -0.210 40.581 40.800 -0.015 0.000 1.164 163 D HN 0.129 nan 8.370 nan 0.000 0.467 164 L N 0.711 121.931 121.223 -0.006 0.000 2.504 164 L HA 0.366 4.717 4.340 0.019 0.000 0.265 164 L C -0.643 176.223 176.870 -0.006 0.000 0.975 164 L CA -0.646 54.194 54.840 0.000 0.000 0.864 164 L CB 1.210 43.275 42.059 0.010 0.000 1.212 164 L HN 0.420 nan 8.230 nan 0.000 0.416 165 Q N 2.150 121.946 119.800 -0.006 0.000 2.214 165 Q HA 0.232 4.584 4.340 0.019 0.000 0.229 165 Q C -0.069 175.927 176.000 -0.006 0.000 0.835 165 Q CA 0.324 56.122 55.803 -0.009 0.000 0.953 165 Q CB 1.077 29.808 28.738 -0.011 0.000 1.131 165 Q HN 0.915 nan 8.270 nan 0.000 0.501 166 N N 0.532 119.232 118.700 -0.001 0.000 2.703 166 N HA 0.195 4.946 4.740 0.019 0.000 0.283 166 N C -2.641 172.873 175.510 0.007 0.000 1.851 166 N CA -1.076 51.975 53.050 0.002 0.000 0.826 166 N CB 1.365 39.853 38.487 0.002 0.000 1.239 166 N HN -0.107 nan 8.380 nan 0.000 0.495 167 P HA 0.086 nan 4.420 nan 0.000 0.278 167 P C 0.673 177.981 177.300 0.013 0.000 1.270 167 P CA 0.736 63.840 63.100 0.007 0.000 0.800 167 P CB 0.627 32.324 31.700 -0.005 0.000 1.142 168 A N -2.107 120.721 122.820 0.012 0.000 3.661 168 A HA -0.191 4.141 4.320 0.019 0.000 0.269 168 A C 0.766 178.359 177.584 0.015 0.000 1.056 168 A CA 1.296 53.346 52.037 0.022 0.000 1.159 168 A CB -2.766 16.259 19.000 0.042 0.000 1.105 168 A HN 0.670 nan 8.150 nan 0.000 0.907 169 D N 1.513 121.921 120.400 0.014 0.000 2.383 169 D HA 0.257 4.909 4.640 0.019 0.000 0.245 169 D C 0.113 176.422 176.300 0.015 0.000 1.263 169 D CA 0.020 54.028 54.000 0.013 0.000 0.936 169 D CB -0.006 40.803 40.800 0.014 0.000 1.053 169 D HN 0.624 nan 8.370 nan 0.000 0.507 170 E N 3.536 123.742 120.200 0.011 0.000 2.614 170 E HA 0.022 4.384 4.350 0.019 0.000 0.245 170 E C -0.382 176.229 176.600 0.018 0.000 1.039 170 E CA 0.525 56.931 56.400 0.010 0.000 0.948 170 E CB 0.570 30.273 29.700 0.004 0.000 0.937 170 E HN 0.398 nan 8.360 nan 0.000 0.498 171 D N 2.218 122.636 120.400 0.030 0.000 2.766 171 D HA 0.060 4.712 4.640 0.019 0.000 0.244 171 D C -1.196 175.147 176.300 0.071 0.000 1.198 171 D CA -0.651 53.373 54.000 0.039 0.000 0.739 171 D CB 1.539 42.356 40.800 0.029 0.000 1.379 171 D HN 0.178 nan 8.370 nan 0.000 0.437 172 D N 0.773 121.223 120.400 0.084 0.000 2.382 172 D HA 0.239 4.891 4.640 0.019 0.000 0.240 172 D C 0.317 176.678 176.300 0.101 0.000 1.146 172 D CA 0.137 54.221 54.000 0.139 0.000 0.897 172 D CB 0.850 41.708 40.800 0.098 0.000 1.197 172 D HN 0.183 nan 8.370 nan 0.000 0.432 173 L N 1.323 122.613 121.223 0.111 0.000 2.350 173 L HA 0.124 4.476 4.340 0.019 0.000 0.275 173 L C 0.541 177.347 176.870 -0.107 0.000 1.099 173 L CA -0.636 54.206 54.840 0.003 0.000 0.808 173 L CB 0.676 42.751 42.059 0.026 0.000 1.149 173 L HN 0.153 nan 8.230 nan 0.000 0.442 174 Q N 3.141 122.902 119.800 -0.065 0.000 3.223 174 Q HA 0.196 4.548 4.340 0.019 0.000 0.299 174 Q C -0.476 175.467 176.000 -0.095 0.000 1.385 174 Q CA 0.151 55.913 55.803 -0.069 0.000 0.942 174 Q CB -0.679 28.037 28.738 -0.038 0.000 1.748 174 Q HN 0.302 nan 8.270 nan 0.000 0.523 175 I N 2.094 122.568 120.570 -0.160 0.000 2.792 175 I HA -0.099 4.082 4.170 0.019 0.000 0.284 175 I C 0.997 177.055 176.117 -0.099 0.000 1.166 175 I CA 0.495 61.696 61.300 -0.164 0.000 1.375 175 I CB -0.810 37.038 38.000 -0.254 0.000 1.421 175 I HN 0.505 nan 8.210 nan 0.000 0.544 176 E N 4.152 124.311 120.200 -0.070 0.000 2.585 176 E HA 0.351 4.713 4.350 0.019 0.000 0.256 176 E C 0.743 177.317 176.600 -0.044 0.000 1.383 176 E CA -0.323 56.048 56.400 -0.047 0.000 1.029 176 E CB 0.529 30.209 29.700 -0.034 0.000 1.044 176 E HN 0.711 nan 8.360 nan 0.000 0.595 177 G N -1.626 107.155 108.800 -0.031 0.000 2.462 177 G HA2 0.527 4.499 3.960 0.019 0.000 0.319 177 G HA3 0.527 4.499 3.960 0.019 0.000 0.319 177 G C 0.120 175.007 174.900 -0.021 0.000 1.171 177 G CA 0.024 45.108 45.100 -0.026 0.000 0.920 177 G HN 0.682 nan 8.290 nan 0.000 0.499 178 G N -0.283 108.506 108.800 -0.018 0.000 2.527 178 G HA2 0.188 4.159 3.960 0.019 0.000 0.227 178 G HA3 0.188 4.159 3.960 0.019 0.000 0.227 178 G C -0.311 174.581 174.900 -0.014 0.000 1.291 178 G CA 0.275 45.366 45.100 -0.014 0.000 0.904 178 G HN 1.605 nan 8.290 nan 0.000 0.577 179 K N -1.034 119.360 120.400 -0.010 0.000 2.569 179 K HA 0.581 4.912 4.320 0.019 0.000 0.259 179 K C -0.426 176.172 176.600 -0.002 0.000 0.932 179 K CA -0.775 55.508 56.287 -0.007 0.000 0.833 179 K CB 1.575 34.071 32.500 -0.007 0.000 1.340 179 K HN 1.401 nan 8.250 nan 0.000 0.429 180 I N -1.342 119.229 120.570 0.002 0.000 2.945 180 I HA 0.294 4.476 4.170 0.019 0.000 0.292 180 I C -0.280 175.850 176.117 0.021 0.000 1.093 180 I CA -0.166 61.140 61.300 0.010 0.000 1.336 180 I CB 0.289 38.295 38.000 0.009 0.000 1.435 180 I HN 0.569 nan 8.210 nan 0.000 0.593 181 E N 2.692 122.913 120.200 0.035 0.000 2.197 181 E HA 0.367 4.729 4.350 0.019 0.000 0.281 181 E C -0.844 175.832 176.600 0.127 0.000 0.995 181 E CA -0.624 55.805 56.400 0.048 0.000 0.808 181 E CB 1.398 31.108 29.700 0.017 0.000 1.093 181 E HN 0.439 nan 8.360 nan 0.000 0.394 182 L N 3.031 124.327 121.223 0.121 0.000 2.998 182 L HA 0.167 4.518 4.340 0.019 0.000 0.234 182 L C 0.225 177.200 176.870 0.175 0.000 1.350 182 L CA 0.436 55.419 54.840 0.238 0.000 1.202 182 L CB -0.087 42.052 42.059 0.133 0.000 1.583 182 L HN 0.359 nan 8.230 nan 0.000 0.456 183 T N -1.184 113.351 114.554 -0.032 0.000 2.971 183 T HA 0.232 4.594 4.350 0.019 0.000 0.304 183 T C -0.588 173.667 174.700 -0.742 0.000 1.038 183 T CA -0.588 61.275 62.100 -0.395 0.000 1.007 183 T CB 0.954 69.712 68.868 -0.182 0.000 1.055 183 T HN 0.125 nan 8.240 nan 0.000 0.451 184 C N 8.699 127.352 119.300 -1.079 0.000 2.648 184 C HA 0.401 4.873 4.460 0.019 0.000 0.415 184 C C -0.718 174.106 174.990 -0.276 0.000 1.366 184 C CA -1.552 57.012 59.018 -0.757 0.000 1.756 184 C CB 0.218 27.644 27.740 -0.523 0.000 2.549 184 C HN 0.725 nan 8.230 nan 0.000 0.597 185 P HA -0.006 nan 4.420 nan 0.000 0.239 185 P C 0.441 177.735 177.300 -0.011 0.000 1.184 185 P CA 1.369 64.450 63.100 -0.033 0.000 0.760 185 P CB -0.142 31.572 31.700 0.023 0.000 0.884 186 I N -0.631 119.926 120.570 -0.022 0.000 3.813 186 I HA 0.107 4.289 4.170 0.019 0.000 0.323 186 I C 1.012 177.095 176.117 -0.057 0.000 1.536 186 I CA 0.289 61.559 61.300 -0.050 0.000 1.083 186 I CB 0.344 38.291 38.000 -0.087 0.000 1.265 186 I HN -0.023 nan 8.210 nan 0.000 0.507 187 T N -5.264 109.243 114.554 -0.078 0.000 3.172 187 T HA 0.020 4.382 4.350 0.019 0.000 0.261 187 T C 0.943 175.591 174.700 -0.087 0.000 0.854 187 T CA 0.517 62.571 62.100 -0.078 0.000 0.848 187 T CB 0.148 68.961 68.868 -0.091 0.000 1.267 187 T HN 0.112 nan 8.240 nan 0.000 0.581 188 C N 2.114 121.347 119.300 -0.111 0.000 4.297 188 C HA -0.106 4.366 4.460 0.019 0.000 0.290 188 C C 0.279 175.206 174.990 -0.105 0.000 1.444 188 C CA 0.786 59.743 59.018 -0.102 0.000 1.982 188 C CB -2.667 25.033 27.740 -0.066 0.000 1.276 188 C HN 0.694 nan 8.230 nan 0.000 0.797 189 K N 1.010 121.331 120.400 -0.133 0.000 2.318 189 K HA 0.512 4.844 4.320 0.019 0.000 0.249 189 K C -2.308 174.193 176.600 -0.166 0.000 0.942 189 K CA -1.665 54.554 56.287 -0.112 0.000 0.808 189 K CB 1.664 34.116 32.500 -0.080 0.000 1.189 189 K HN -0.005 nan 8.250 nan 0.000 0.428 190 P HA -0.118 nan 4.420 nan 0.000 0.265 190 P C -0.664 176.595 177.300 -0.068 0.000 1.187 190 P CA 0.400 63.448 63.100 -0.086 0.000 0.766 190 P CB 0.275 31.968 31.700 -0.012 0.000 0.820 191 Y N 1.242 121.532 120.300 -0.017 0.000 2.452 191 Y HA -0.041 4.521 4.550 0.020 0.000 0.355 191 Y C 2.054 177.949 175.900 -0.009 0.000 1.266 191 Y CA 0.968 59.059 58.100 -0.014 0.000 1.514 191 Y CB 0.161 38.610 38.460 -0.018 0.000 1.363 191 Y HN 0.437 nan 8.280 nan 0.000 0.677 192 E N -0.772 119.549 120.200 0.201 0.000 2.490 192 E HA 0.255 4.617 4.350 0.019 0.000 0.184 192 E C -0.753 175.899 176.600 0.087 0.000 0.927 192 E CA 0.523 56.985 56.400 0.104 0.000 1.387 192 E CB 0.733 30.471 29.700 0.063 0.000 1.570 192 E HN 0.507 nan 8.360 nan 0.000 0.762 193 A N 2.081 124.970 122.820 0.115 0.000 3.411 193 A HA 0.322 4.653 4.320 0.019 0.000 0.238 193 A C -2.777 174.858 177.584 0.085 0.000 1.140 193 A CA -0.783 51.300 52.037 0.076 0.000 0.980 193 A CB 0.177 19.215 19.000 0.063 0.000 1.371 193 A HN -0.155 nan 8.150 nan 0.000 0.700 194 P HA 0.302 nan 4.420 nan 0.000 0.266 194 P C -0.596 176.688 177.300 -0.027 0.000 1.195 194 P CA 0.569 63.617 63.100 -0.088 0.000 0.768 194 P CB 0.891 32.353 31.700 -0.397 0.000 0.838 195 L N 3.638 124.870 121.223 0.016 0.000 2.436 195 L HA 0.551 4.902 4.340 0.019 0.000 0.268 195 L C 0.178 177.151 176.870 0.172 0.000 0.974 195 L CA -0.937 53.962 54.840 0.099 0.000 0.826 195 L CB 2.501 44.622 42.059 0.104 0.000 1.291 195 L HN 0.347 nan 8.230 nan 0.000 0.406 196 I N 1.192 121.889 120.570 0.212 0.000 2.493 196 I HA 0.427 4.609 4.170 0.019 0.000 0.298 196 I C 0.240 176.564 176.117 0.346 0.000 0.998 196 I CA -0.044 61.385 61.300 0.215 0.000 1.137 196 I CB 2.161 40.197 38.000 0.059 0.000 1.310 196 I HN 0.665 nan 8.210 nan 0.000 0.445 197 S N 5.218 121.111 115.700 0.322 0.000 2.601 197 S HA 0.371 4.853 4.470 0.019 0.000 0.271 197 S C 0.977 175.552 174.600 -0.043 0.000 1.305 197 S CA -0.305 57.914 58.200 0.032 0.000 1.022 197 S CB 1.139 64.389 63.200 0.083 0.000 0.940 197 S HN 0.766 nan 8.310 nan 0.000 0.525 198 R N 1.599 122.026 120.500 -0.122 0.000 2.112 198 R HA 0.101 4.452 4.340 0.019 0.000 0.216 198 R C 1.792 178.048 176.300 -0.074 0.000 1.080 198 R CA 0.795 56.847 56.100 -0.080 0.000 0.996 198 R CB -0.082 30.171 30.300 -0.080 0.000 0.902 198 R HN 0.687 nan 8.270 nan 0.000 0.449 199 K N 0.255 120.602 120.400 -0.087 0.000 2.459 199 K HA 0.070 4.402 4.320 0.019 0.000 0.193 199 K C 0.570 177.137 176.600 -0.056 0.000 1.030 199 K CA 0.368 56.618 56.287 -0.061 0.000 1.026 199 K CB 0.111 32.579 32.500 -0.054 0.000 0.809 199 K HN 0.236 nan 8.250 nan 0.000 0.504 200 C N -0.817 118.438 119.300 -0.074 0.000 3.170 200 C HA 0.431 4.903 4.460 0.019 0.000 0.319 200 C C -0.462 174.410 174.990 -0.198 0.000 1.260 200 C CA -1.162 57.766 59.018 -0.151 0.000 1.374 200 C CB 1.266 28.949 27.740 -0.095 0.000 1.739 200 C HN 0.185 nan 8.230 nan 0.000 0.479 201 N N 0.446 118.944 118.700 -0.336 0.000 2.455 201 N HA 0.136 4.887 4.740 0.019 0.000 0.258 201 N C -0.514 174.871 175.510 -0.210 0.000 1.158 201 N CA 0.204 53.124 53.050 -0.217 0.000 0.893 201 N CB -0.254 38.137 38.487 -0.160 0.000 1.173 201 N HN 0.766 nan 8.380 nan 0.000 0.503 202 H N -0.580 118.503 119.070 0.022 0.000 2.548 202 H HA 0.304 4.872 4.556 0.020 0.000 0.331 202 H C -0.076 175.086 175.328 -0.277 0.000 1.093 202 H CA -0.463 55.507 56.048 -0.130 0.000 1.367 202 H CB 1.330 31.113 29.762 0.034 0.000 1.455 202 H HN -0.180 nan 8.280 nan 0.000 0.519 203 V N 5.057 124.712 119.914 -0.432 0.000 2.409 203 V HA 0.312 4.443 4.120 0.019 0.000 0.291 203 V C -0.663 175.092 176.094 -0.566 0.000 1.020 203 V CA -0.691 61.391 62.300 -0.362 0.000 0.848 203 V CB 0.249 31.930 31.823 -0.237 0.000 0.990 203 V HN 0.529 nan 8.190 nan 0.000 0.430 204 F N 1.036 121.056 119.950 0.116 0.000 2.593 204 F HA 0.501 5.039 4.527 0.019 0.000 0.320 204 F C 0.382 176.267 175.800 0.142 0.000 1.060 204 F CA -0.971 57.085 58.000 0.093 0.000 0.940 204 F CB 1.125 40.025 39.000 -0.168 0.000 1.268 204 F HN 0.403 nan 8.300 nan 0.000 0.475 205 D N 0.948 121.535 120.400 0.311 0.000 2.362 205 D HA 0.082 4.734 4.640 0.019 0.000 0.242 205 D C 1.255 177.611 176.300 0.094 0.000 1.132 205 D CA 0.033 54.174 54.000 0.236 0.000 0.907 205 D CB 1.075 41.944 40.800 0.114 0.000 1.195 205 D HN 0.650 nan 8.370 nan 0.000 0.429 206 R N 1.658 122.200 120.500 0.069 0.000 2.094 206 R HA -0.175 4.176 4.340 0.019 0.000 0.239 206 R C 1.189 177.490 176.300 0.002 0.000 1.137 206 R CA 1.870 57.984 56.100 0.022 0.000 0.943 206 R CB -0.018 30.305 30.300 0.037 0.000 0.850 206 R HN 0.515 nan 8.270 nan 0.000 0.433 207 D N -0.700 119.709 120.400 0.015 0.000 2.351 207 D HA -0.083 4.569 4.640 0.019 0.000 0.216 207 D C 1.463 177.760 176.300 -0.005 0.000 0.968 207 D CA 1.132 55.137 54.000 0.008 0.000 0.899 207 D CB -0.106 40.701 40.800 0.011 0.000 0.907 207 D HN 0.545 nan 8.370 nan 0.000 0.514 208 G N 1.941 110.731 108.800 -0.017 0.000 2.556 208 G HA2 -0.190 3.782 3.960 0.019 0.000 0.215 208 G HA3 -0.190 3.782 3.960 0.019 0.000 0.215 208 G C 1.516 176.365 174.900 -0.084 0.000 1.258 208 G CA 0.852 45.924 45.100 -0.045 0.000 0.811 208 G HN 0.274 nan 8.290 nan 0.000 0.557 209 I N -0.055 120.402 120.570 -0.189 0.000 2.756 209 I HA 0.051 4.232 4.170 0.019 0.000 0.262 209 I C 2.310 178.408 176.117 -0.031 0.000 1.225 209 I CA 0.847 62.028 61.300 -0.200 0.000 1.472 209 I CB -0.895 36.756 38.000 -0.582 0.000 1.094 209 I HN 0.169 nan 8.210 nan 0.000 0.454 210 Q N 1.712 121.496 119.800 -0.027 0.000 2.084 210 Q HA -0.155 4.197 4.340 0.019 0.000 0.202 210 Q C 1.865 177.891 176.000 0.043 0.000 0.978 210 Q CA 1.942 57.757 55.803 0.021 0.000 0.844 210 Q CB -0.205 28.544 28.738 0.018 0.000 0.898 210 Q HN 0.609 nan 8.270 nan 0.000 0.426 211 N N -1.378 117.347 118.700 0.042 0.000 2.405 211 N HA -0.067 4.684 4.740 0.019 0.000 0.175 211 N C 1.099 176.650 175.510 0.069 0.000 1.051 211 N CA 0.428 53.511 53.050 0.055 0.000 0.899 211 N CB -0.065 38.448 38.487 0.043 0.000 1.000 211 N HN 0.307 nan 8.380 nan 0.000 0.451 212 Y N 1.517 121.766 120.300 -0.085 0.000 2.220 212 Y HA 0.031 4.593 4.550 0.019 0.000 0.291 212 Y C 1.638 177.436 175.900 -0.170 0.000 1.129 212 Y CA 1.128 59.136 58.100 -0.153 0.000 1.161 212 Y CB 0.010 38.332 38.460 -0.229 0.000 0.997 212 Y HN -0.121 nan 8.280 nan 0.000 0.522 213 L N 0.774 121.959 121.223 -0.062 0.000 2.567 213 L HA 0.088 4.440 4.340 0.019 0.000 0.225 213 L C 0.628 177.574 176.870 0.127 0.000 1.119 213 L CA 0.582 55.389 54.840 -0.055 0.000 0.871 213 L CB -1.492 40.619 42.059 0.086 0.000 1.036 213 L HN 0.297 nan 8.230 nan 0.000 0.459 214 Q N 0.737 120.611 119.800 0.123 0.000 2.242 214 Q HA 0.248 4.599 4.340 0.019 0.000 0.284 214 Q C 1.086 177.199 176.000 0.189 0.000 1.130 214 Q CA 0.966 56.848 55.803 0.132 0.000 0.940 214 Q CB 0.161 28.950 28.738 0.086 0.000 1.146 214 Q HN 0.503 nan 8.270 nan 0.000 0.388 215 G N 3.169 112.018 108.800 0.082 0.000 2.176 215 G HA2 -0.261 3.710 3.960 0.019 0.000 0.232 215 G HA3 -0.261 3.710 3.960 0.019 0.000 0.232 215 G C -0.872 173.872 174.900 -0.260 0.000 0.986 215 G CA 0.024 45.059 45.100 -0.108 0.000 0.643 215 G HN 0.589 nan 8.290 nan 0.000 0.522 216 Y N -0.093 120.171 120.300 -0.060 0.000 2.524 216 Y HA 0.582 5.144 4.550 0.019 0.000 0.344 216 Y C 1.675 177.553 175.900 -0.037 0.000 1.012 216 Y CA -0.212 57.849 58.100 -0.065 0.000 1.068 216 Y CB 1.550 39.940 38.460 -0.116 0.000 1.249 216 Y HN 0.170 nan 8.280 nan 0.000 0.468 217 T N -3.088 111.545 114.554 0.132 0.000 2.755 217 T HA 0.072 4.434 4.350 0.019 0.000 0.251 217 T C 0.353 175.099 174.700 0.077 0.000 1.044 217 T CA 1.001 63.148 62.100 0.078 0.000 1.154 217 T CB -0.266 68.630 68.868 0.047 0.000 0.866 217 T HN 0.517 nan 8.240 nan 0.000 0.416 218 T N 2.208 116.805 114.554 0.073 0.000 3.160 218 T HA 0.443 4.804 4.350 0.019 0.000 0.344 218 T C -0.821 173.898 174.700 0.032 0.000 0.981 218 T CA -0.645 61.486 62.100 0.051 0.000 1.170 218 T CB 1.169 70.060 68.868 0.038 0.000 1.016 218 T HN 0.241 nan 8.240 nan 0.000 0.492 219 R N 1.770 122.266 120.500 -0.006 0.000 2.457 219 R HA 0.387 4.738 4.340 0.019 0.000 0.284 219 R C -0.139 176.193 176.300 0.054 0.000 1.024 219 R CA -0.964 55.096 56.100 -0.068 0.000 1.025 219 R CB 0.832 30.907 30.300 -0.375 0.000 1.063 219 R HN 0.506 nan 8.270 nan 0.000 0.493 220 D N 0.759 121.196 120.400 0.061 0.000 2.390 220 D HA -0.080 4.572 4.640 0.019 0.000 0.236 220 D C 0.152 176.546 176.300 0.157 0.000 1.189 220 D CA 0.143 54.200 54.000 0.095 0.000 0.887 220 D CB 0.746 41.588 40.800 0.070 0.000 1.198 220 D HN 0.420 nan 8.370 nan 0.000 0.444 221 C N 2.741 122.115 119.300 0.124 0.000 2.634 221 C HA 0.023 4.495 4.460 0.019 0.000 0.418 221 C C -0.942 174.020 174.990 -0.047 0.000 1.373 221 C CA -1.311 57.765 59.018 0.096 0.000 1.756 221 C CB -0.190 27.673 27.740 0.206 0.000 2.589 221 C HN 0.460 nan 8.230 nan 0.000 0.602 222 P HA -0.161 nan 4.420 nan 0.000 0.214 222 P C 0.113 177.300 177.300 -0.187 0.000 1.163 222 P CA 1.179 63.972 63.100 -0.512 0.000 0.889 222 P CB -0.117 30.948 31.700 -1.059 0.000 0.790 223 Q N 0.124 119.885 119.800 -0.065 0.000 2.292 223 Q HA 0.193 4.545 4.340 0.019 0.000 0.290 223 Q C 0.490 176.414 176.000 -0.126 0.000 1.161 223 Q CA 0.712 56.441 55.803 -0.124 0.000 0.974 223 Q CB -1.348 27.107 28.738 -0.472 0.000 1.136 223 Q HN 0.309 nan 8.270 nan 0.000 0.398 224 A N 3.928 126.704 122.820 -0.073 0.000 2.774 224 A HA -0.142 4.189 4.320 0.019 0.000 0.290 224 A C 1.152 178.727 177.584 -0.016 0.000 1.484 224 A CA 1.377 53.393 52.037 -0.035 0.000 0.863 224 A CB -2.342 16.643 19.000 -0.024 0.000 0.989 224 A HN 2.260 nan 8.150 nan 0.000 0.554 225 A N -3.299 119.508 122.820 -0.022 0.000 2.798 225 A HA -0.170 4.161 4.320 0.019 0.000 0.282 225 A C 1.728 179.332 177.584 0.034 0.000 1.464 225 A CA 1.475 53.518 52.037 0.011 0.000 0.844 225 A CB -2.903 16.111 19.000 0.023 0.000 1.006 225 A HN 2.563 nan 8.150 nan 0.000 0.577 226 C N 0.843 120.163 119.300 0.033 0.000 1.791 226 C HA 0.156 4.628 4.460 0.019 0.000 0.420 226 C C 2.124 177.172 174.990 0.096 0.000 1.537 226 C CA 0.691 59.764 59.018 0.092 0.000 1.508 226 C CB -1.755 26.100 27.740 0.192 0.000 2.765 226 C HN 1.188 nan 8.230 nan 0.000 0.582 227 S N 3.182 118.928 115.700 0.077 0.000 2.429 227 S HA -0.231 4.251 4.470 0.019 0.000 0.251 227 S C 0.902 175.541 174.600 0.064 0.000 1.104 227 S CA 1.465 59.702 58.200 0.061 0.000 1.130 227 S CB -0.382 62.848 63.200 0.050 0.000 1.000 227 S HN 0.947 nan 8.310 nan 0.000 0.449 228 Q N 1.853 121.700 119.800 0.078 0.000 2.520 228 Q HA 0.007 4.359 4.340 0.019 0.000 0.320 228 Q C -0.056 175.980 176.000 0.061 0.000 1.104 228 Q CA 0.264 56.106 55.803 0.064 0.000 1.062 228 Q CB -0.557 28.226 28.738 0.076 0.000 1.005 228 Q HN 0.491 nan 8.270 nan 0.000 0.390 229 V N 1.567 121.505 119.914 0.039 0.000 2.521 229 V HA 0.424 4.556 4.120 0.019 0.000 0.286 229 V C 0.466 176.574 176.094 0.023 0.000 1.034 229 V CA -0.497 61.826 62.300 0.038 0.000 1.045 229 V CB 0.826 32.665 31.823 0.027 0.000 0.974 229 V HN 0.373 nan 8.190 nan 0.000 0.480 230 V N 3.602 123.542 119.914 0.045 0.000 3.158 230 V HA 0.946 5.077 4.120 0.019 0.000 0.315 230 V C 0.204 176.328 176.094 0.050 0.000 1.148 230 V CA 0.059 62.363 62.300 0.006 0.000 1.042 230 V CB 2.002 33.836 31.823 0.018 0.000 1.101 230 V HN 1.322 nan 8.190 nan 0.000 0.448 231 S N 0.215 115.926 115.700 0.019 0.000 2.625 231 S HA 0.491 4.973 4.470 0.019 0.000 0.271 231 S C 0.300 174.992 174.600 0.153 0.000 1.161 231 S CA -0.798 57.457 58.200 0.093 0.000 0.820 231 S CB 1.559 64.786 63.200 0.045 0.000 1.137 231 S HN 0.360 nan 8.310 nan 0.000 0.470 232 M N 1.465 121.196 119.600 0.218 0.000 2.202 232 M HA -0.102 4.389 4.480 0.019 0.000 0.262 232 M C 2.306 178.729 176.300 0.205 0.000 1.063 232 M CA 1.945 57.423 55.300 0.296 0.000 1.097 232 M CB -1.628 31.085 32.600 0.189 0.000 1.382 232 M HN 0.954 nan 8.290 nan 0.000 0.413 233 R N -0.030 120.524 120.500 0.089 0.000 2.152 233 R HA -0.128 4.224 4.340 0.019 0.000 0.232 233 R C 0.905 177.194 176.300 -0.018 0.000 1.117 233 R CA 1.564 57.689 56.100 0.041 0.000 0.981 233 R CB -0.687 29.625 30.300 0.019 0.000 0.870 233 R HN 0.341 nan 8.270 nan 0.000 0.451 234 D N 0.284 120.605 120.400 -0.131 0.000 2.363 234 D HA -0.022 4.630 4.640 0.019 0.000 0.220 234 D C -0.338 175.730 176.300 -0.387 0.000 0.994 234 D CA 0.679 54.502 54.000 -0.295 0.000 0.890 234 D CB 0.023 40.554 40.800 -0.447 0.000 0.906 234 D HN 0.217 nan 8.370 nan 0.000 0.530 235 F N 1.200 121.192 119.950 0.070 0.000 2.361 235 F HA 0.202 4.740 4.527 0.019 0.000 0.364 235 F C 0.651 176.486 175.800 0.058 0.000 1.120 235 F CA -0.886 57.164 58.000 0.082 0.000 1.102 235 F CB 1.170 40.237 39.000 0.111 0.000 1.183 235 F HN -0.373 nan 8.300 nan 0.000 0.476 236 V N 2.959 122.993 119.914 0.200 0.000 3.513 236 V HA 0.434 4.566 4.120 0.019 0.000 0.297 236 V C 0.129 176.294 176.094 0.119 0.000 1.058 236 V CA -1.164 61.207 62.300 0.118 0.000 1.003 236 V CB 1.465 33.325 31.823 0.062 0.000 1.236 236 V HN 0.720 nan 8.190 nan 0.000 0.436 237 R N 0.617 121.158 120.500 0.068 0.000 2.349 237 R HA 0.325 4.677 4.340 0.019 0.000 0.299 237 R C -0.770 175.539 176.300 0.016 0.000 1.027 237 R CA -0.471 55.655 56.100 0.043 0.000 0.958 237 R CB 0.916 31.234 30.300 0.030 0.000 1.047 237 R HN 0.667 nan 8.270 nan 0.000 0.468 238 D N 5.307 125.698 120.400 -0.014 0.000 2.428 238 D HA 0.145 4.797 4.640 0.019 0.000 0.221 238 D C -1.519 174.745 176.300 -0.059 0.000 1.123 238 D CA -2.409 51.561 54.000 -0.049 0.000 0.869 238 D CB 1.759 42.495 40.800 -0.106 0.000 1.032 238 D HN 0.456 nan 8.370 nan 0.000 0.506 239 P HA -0.114 nan 4.420 nan 0.000 0.216 239 P C 1.852 179.125 177.300 -0.044 0.000 1.153 239 P CA 0.268 63.347 63.100 -0.036 0.000 0.844 239 P CB 0.814 32.497 31.700 -0.030 0.000 0.787 240 I N -0.554 119.986 120.570 -0.050 0.000 2.179 240 I HA -0.199 3.982 4.170 0.019 0.000 0.242 240 I C 2.546 178.622 176.117 -0.068 0.000 1.088 240 I CA 1.624 62.896 61.300 -0.046 0.000 1.357 240 I CB -1.261 36.713 38.000 -0.043 0.000 1.051 240 I HN 0.010 nan 8.210 nan 0.000 0.409 241 M N 0.842 120.372 119.600 -0.118 0.000 2.175 241 M HA -0.184 4.307 4.480 0.019 0.000 0.264 241 M C 2.127 178.326 176.300 -0.168 0.000 1.063 241 M CA 1.684 56.868 55.300 -0.193 0.000 1.119 241 M CB -0.638 31.750 32.600 -0.353 0.000 1.377 241 M HN 0.198 nan 8.290 nan 0.000 0.415 242 E N -0.356 119.769 120.200 -0.126 0.000 2.150 242 E HA -0.191 4.171 4.350 0.019 0.000 0.193 242 E C 2.070 178.648 176.600 -0.037 0.000 0.985 242 E CA 1.053 57.408 56.400 -0.075 0.000 0.814 242 E CB -0.225 29.446 29.700 -0.048 0.000 0.752 242 E HN 0.638 nan 8.360 nan 0.000 0.466 243 L N 0.444 121.649 121.223 -0.030 0.000 2.027 243 L HA -0.172 4.180 4.340 0.019 0.000 0.206 243 L C 2.571 179.442 176.870 0.003 0.000 1.074 243 L CA 1.160 56.001 54.840 0.002 0.000 0.745 243 L CB -0.144 41.921 42.059 0.010 0.000 0.898 243 L HN 0.115 nan 8.230 nan 0.000 0.433 244 R N -0.955 119.536 120.500 -0.015 0.000 2.082 244 R HA -0.221 4.131 4.340 0.019 0.000 0.234 244 R C 2.328 178.622 176.300 -0.010 0.000 1.136 244 R CA 2.061 58.155 56.100 -0.011 0.000 0.935 244 R CB -0.896 29.389 30.300 -0.026 0.000 0.842 244 R HN 0.465 nan 8.270 nan 0.000 0.430 245 C N 0.882 120.176 119.300 -0.011 0.000 2.413 245 C HA -0.066 4.405 4.460 0.019 0.000 0.276 245 C C 2.624 177.616 174.990 0.005 0.000 1.248 245 C CA 0.395 59.422 59.018 0.016 0.000 1.742 245 C CB -0.636 27.130 27.740 0.043 0.000 2.017 245 C HN 0.409 nan 8.230 nan 0.000 0.481 246 K N 1.191 121.591 120.400 0.000 0.000 2.032 246 K HA -0.111 4.221 4.320 0.019 0.000 0.209 246 K C 1.823 178.414 176.600 -0.015 0.000 1.048 246 K CA 1.636 57.925 56.287 0.002 0.000 0.927 246 K CB -0.527 31.981 32.500 0.013 0.000 0.712 246 K HN 0.342 nan 8.250 nan 0.000 0.441 247 I N 1.008 121.564 120.570 -0.024 0.000 2.252 247 I HA -0.192 3.990 4.170 0.019 0.000 0.245 247 I C 2.463 178.519 176.117 -0.101 0.000 1.102 247 I CA 1.252 62.505 61.300 -0.079 0.000 1.385 247 I CB -1.479 36.479 38.000 -0.071 0.000 1.064 247 I HN 0.086 nan 8.210 nan 0.000 0.414 248 A N 0.796 123.579 122.820 -0.060 0.000 1.883 248 A HA -0.242 4.089 4.320 0.019 0.000 0.217 248 A C 2.274 179.828 177.584 -0.051 0.000 1.186 248 A CA 1.805 53.810 52.037 -0.054 0.000 0.624 248 A CB -0.529 18.458 19.000 -0.022 0.000 0.822 248 A HN 0.219 nan 8.150 nan 0.000 0.444 249 K N -0.623 119.757 120.400 -0.033 0.000 2.152 249 K HA -0.014 4.317 4.320 0.019 0.000 0.206 249 K C 1.895 178.470 176.600 -0.041 0.000 1.048 249 K CA 1.630 57.902 56.287 -0.026 0.000 0.933 249 K CB -0.331 32.164 32.500 -0.009 0.000 0.721 249 K HN 0.603 nan 8.250 nan 0.000 0.447 250 M N -0.016 119.547 119.600 -0.062 0.000 2.288 250 M HA -0.069 4.423 4.480 0.019 0.000 0.266 250 M C 1.466 177.702 176.300 -0.106 0.000 1.072 250 M CA 1.072 56.324 55.300 -0.080 0.000 1.132 250 M CB 0.049 32.587 32.600 -0.103 0.000 1.386 250 M HN -0.092 nan 8.290 nan 0.000 0.432 251 K N 0.835 121.159 120.400 -0.126 0.000 2.062 251 K HA -0.075 4.257 4.320 0.019 0.000 0.205 251 K C 1.662 178.214 176.600 -0.081 0.000 1.051 251 K CA 1.321 57.530 56.287 -0.129 0.000 0.941 251 K CB -0.511 31.906 32.500 -0.138 0.000 0.719 251 K HN 0.475 nan 8.250 nan 0.000 0.440 252 E N 0.794 120.957 120.200 -0.061 0.000 2.110 252 E HA -0.131 4.231 4.350 0.019 0.000 0.193 252 E C 2.080 178.658 176.600 -0.037 0.000 0.988 252 E CA 1.113 57.488 56.400 -0.042 0.000 0.804 252 E CB -0.055 29.626 29.700 -0.032 0.000 0.745 252 E HN 0.167 nan 8.360 nan 0.000 0.458 253 S N 0.570 116.246 115.700 -0.039 0.000 2.383 253 S HA -0.170 4.312 4.470 0.019 0.000 0.227 253 S C 1.892 176.473 174.600 -0.031 0.000 1.026 253 S CA 1.122 59.304 58.200 -0.030 0.000 0.981 253 S CB 0.011 63.195 63.200 -0.027 0.000 0.818 253 S HN 0.214 nan 8.310 nan 0.000 0.472 254 Q N -0.036 119.737 119.800 -0.045 0.000 2.378 254 Q HA 0.071 4.422 4.340 0.019 0.000 0.205 254 Q C 1.961 177.939 176.000 -0.037 0.000 0.954 254 Q CA 0.551 56.328 55.803 -0.043 0.000 0.901 254 Q CB -0.012 28.688 28.738 -0.064 0.000 0.981 254 Q HN 0.452 nan 8.270 nan 0.000 0.483 255 E N 1.116 121.293 120.200 -0.038 0.000 2.107 255 E HA -0.178 4.184 4.350 0.019 0.000 0.191 255 E C 1.696 178.283 176.600 -0.022 0.000 0.982 255 E CA 1.044 57.425 56.400 -0.031 0.000 0.809 255 E CB 0.294 29.974 29.700 -0.033 0.000 0.756 255 E HN 0.371 nan 8.360 nan 0.000 0.459 256 Q N 0.093 119.881 119.800 -0.020 0.000 2.061 256 Q HA -0.088 4.264 4.340 0.019 0.000 0.195 256 Q C -0.077 175.915 176.000 -0.012 0.000 0.967 256 Q CA 1.001 56.795 55.803 -0.015 0.000 0.829 256 Q CB 0.296 29.026 28.738 -0.013 0.000 0.900 256 Q HN -0.065 nan 8.270 nan 0.000 0.450 257 D N 0.359 120.752 120.400 -0.012 0.000 2.414 257 D HA 0.414 5.065 4.640 0.019 0.000 0.232 257 D C -1.120 175.174 176.300 -0.009 0.000 1.070 257 D CA -0.028 53.967 54.000 -0.008 0.000 0.839 257 D CB 1.056 41.853 40.800 -0.006 0.000 1.079 257 D HN 0.188 nan 8.370 nan 0.000 0.521 258 K N 0.000 120.396 120.400 -0.006 0.000 2.780 258 K HA 0.000 4.332 4.320 0.019 0.000 0.191 258 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 258 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543