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 2gy9_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 Q N -0.722 119.100 119.800 0.035 0.000 2.378 2 Q HA 0.693 5.033 4.340 -0.000 0.000 0.276 2 Q C -0.861 175.160 176.000 0.034 0.000 1.083 2 Q CA -1.058 54.775 55.803 0.050 0.000 0.856 2 Q CB 2.479 31.249 28.738 0.053 0.000 1.383 2 Q HN 0.389 nan 8.270 nan 0.000 0.458 3 K N 0.498 120.925 120.400 0.046 0.000 2.345 3 K HA 0.285 4.605 4.320 -0.000 0.000 0.255 3 K C -1.117 175.494 176.600 0.018 0.000 0.934 3 K CA -0.692 55.599 56.287 0.008 0.000 0.801 3 K CB 1.766 34.266 32.500 -0.001 0.000 1.137 3 K HN 0.427 nan 8.250 nan 0.000 0.424 4 V N 5.242 125.149 119.914 -0.012 0.000 2.726 4 V HA -0.089 4.031 4.120 -0.000 0.000 0.304 4 V C -0.177 175.931 176.094 0.023 0.000 1.115 4 V CA 0.504 62.810 62.300 0.010 0.000 1.264 4 V CB -0.393 31.420 31.823 -0.016 0.000 0.867 4 V HN 0.910 nan 8.190 nan 0.000 0.498 5 H N 10.277 129.312 119.070 -0.059 0.000 3.187 5 H HA 0.116 4.672 4.556 -0.000 0.000 0.286 5 H C -1.273 173.998 175.328 -0.096 0.000 0.944 5 H CA -0.520 55.459 56.048 -0.114 0.000 1.429 5 H CB 0.883 30.607 29.762 -0.064 0.000 1.483 5 H HN 0.554 nan 8.280 nan 0.000 0.555 6 P HA -0.245 nan 4.420 nan 0.000 0.215 6 P C 0.537 177.714 177.300 -0.206 0.000 1.157 6 P CA 1.850 64.821 63.100 -0.215 0.000 0.874 6 P CB 0.343 31.987 31.700 -0.094 0.000 0.790 7 N N -0.161 118.319 118.700 -0.366 0.000 2.084 7 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 7 N C 2.240 177.732 175.510 -0.029 0.000 1.030 7 N CA 1.110 54.079 53.050 -0.134 0.000 0.849 7 N CB -0.689 37.775 38.487 -0.038 0.000 1.012 7 N HN 0.204 nan 8.380 nan 0.000 0.423 8 G N 0.948 109.831 108.800 0.139 0.000 2.471 8 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 8 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 8 G C 1.405 176.320 174.900 0.025 0.000 1.125 8 G CA 0.160 45.326 45.100 0.111 0.000 0.775 8 G HN 0.202 nan 8.290 nan 0.000 0.548 9 I N 0.807 121.378 120.570 0.002 0.000 3.059 9 I HA 0.158 4.328 4.170 -0.000 0.000 0.270 9 I C 2.177 178.274 176.117 -0.035 0.000 1.238 9 I CA 0.149 61.442 61.300 -0.012 0.000 1.478 9 I CB 0.060 38.047 38.000 -0.022 0.000 1.097 9 I HN 0.290 nan 8.210 nan 0.000 0.455 10 R N -0.841 119.620 120.500 -0.064 0.000 2.577 10 R HA 0.294 4.634 4.340 -0.000 0.000 0.344 10 R C 1.095 177.298 176.300 -0.161 0.000 1.037 10 R CA -0.042 56.010 56.100 -0.079 0.000 1.102 10 R CB -0.658 29.610 30.300 -0.053 0.000 1.313 10 R HN 0.243 nan 8.270 nan 0.000 0.561 11 L N 0.499 121.582 121.223 -0.234 0.000 2.083 11 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 11 L C 2.443 179.021 176.870 -0.487 0.000 1.083 11 L CA 1.692 56.207 54.840 -0.541 0.000 0.752 11 L CB -0.502 41.185 42.059 -0.619 0.000 0.899 11 L HN 0.546 nan 8.230 nan 0.000 0.433 12 G N 0.462 109.175 108.800 -0.145 0.000 2.448 12 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 12 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 12 G C 0.867 175.769 174.900 0.004 0.000 1.127 12 G CA 1.019 46.134 45.100 0.025 0.000 0.766 12 G HN 0.408 nan 8.290 nan 0.000 0.552 13 I N -2.752 117.788 120.570 -0.050 0.000 4.317 13 I HA 0.496 4.666 4.170 -0.000 0.000 0.230 13 I C 0.535 176.619 176.117 -0.054 0.000 1.377 13 I CA -1.214 60.072 61.300 -0.024 0.000 1.268 13 I CB 0.126 38.121 38.000 -0.007 0.000 1.507 13 I HN -0.245 nan 8.210 nan 0.000 0.552 14 V N 2.032 121.930 119.914 -0.026 0.000 2.529 14 V HA 0.101 4.221 4.120 -0.000 0.000 0.249 14 V C -0.036 176.021 176.094 -0.062 0.000 1.021 14 V CA 0.912 63.195 62.300 -0.028 0.000 1.203 14 V CB -2.177 29.645 31.823 -0.002 0.000 1.136 14 V HN 0.712 nan 8.190 nan 0.000 0.474 15 K N 4.633 124.966 120.400 -0.113 0.000 2.173 15 K HA 0.243 4.563 4.320 -0.000 0.000 0.323 15 K C -3.033 173.392 176.600 -0.292 0.000 1.727 15 K CA -0.650 55.538 56.287 -0.164 0.000 0.943 15 K CB 0.594 32.990 32.500 -0.173 0.000 1.403 15 K HN 0.234 nan 8.250 nan 0.000 0.432 16 P HA 0.058 nan 4.420 nan 0.000 0.271 16 P C -0.103 177.120 177.300 -0.129 0.000 1.238 16 P CA -0.202 62.858 63.100 -0.067 0.000 0.794 16 P CB 0.391 32.140 31.700 0.082 0.000 0.959 17 W N 0.452 121.771 121.300 0.032 0.000 2.253 17 W HA 0.125 4.785 4.660 -0.000 0.000 0.348 17 W C 1.367 177.912 176.519 0.044 0.000 1.229 17 W CA -0.276 57.090 57.345 0.034 0.000 1.335 17 W CB 0.307 29.774 29.460 0.012 0.000 1.165 17 W HN 0.373 nan 8.180 nan 0.000 0.631 18 N N 0.463 119.323 118.700 0.267 0.000 2.354 18 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 18 N C -0.181 175.431 175.510 0.171 0.000 1.021 18 N CA 0.816 53.969 53.050 0.172 0.000 0.887 18 N CB 0.285 38.846 38.487 0.124 0.000 0.974 18 N HN 0.048 nan 8.380 nan 0.000 0.437 19 S N -0.540 115.289 115.700 0.215 0.000 2.677 19 S HA 0.250 4.720 4.470 -0.000 0.000 0.283 19 S C -0.627 174.081 174.600 0.180 0.000 1.159 19 S CA -0.714 57.632 58.200 0.243 0.000 1.001 19 S CB 2.798 66.190 63.200 0.320 0.000 1.032 19 S HN 0.024 nan 8.310 nan 0.000 0.487 20 T N 5.385 120.066 114.554 0.212 0.000 2.892 20 T HA 0.685 5.035 4.350 -0.000 0.000 0.311 20 T C -1.557 173.213 174.700 0.118 0.000 1.033 20 T CA -0.435 61.672 62.100 0.012 0.000 0.991 20 T CB 0.139 69.031 68.868 0.040 0.000 0.981 20 T HN 0.655 nan 8.240 nan 0.000 0.457 21 W N 4.822 126.019 121.300 -0.171 0.000 3.213 21 W HA 0.493 5.153 4.660 -0.000 0.000 0.318 21 W C -0.814 175.546 176.519 -0.266 0.000 1.248 21 W CA -2.486 54.678 57.345 -0.302 0.000 1.187 21 W CB -0.228 28.951 29.460 -0.468 0.000 1.403 21 W HN 0.615 nan 8.180 nan 0.000 0.556 22 F N 1.788 121.848 119.950 0.183 0.000 2.668 22 F HA 0.423 4.950 4.527 -0.000 0.000 0.338 22 F C 0.603 176.442 175.800 0.064 0.000 1.194 22 F CA -0.436 57.605 58.000 0.069 0.000 1.385 22 F CB -0.612 38.444 39.000 0.093 0.000 1.088 22 F HN 0.514 nan 8.300 nan 0.000 0.624 23 A N 1.845 124.837 122.820 0.286 0.000 2.366 23 A HA 0.463 4.783 4.320 -0.000 0.000 0.250 23 A C -0.044 177.756 177.584 0.361 0.000 1.099 23 A CA -0.165 51.948 52.037 0.126 0.000 0.794 23 A CB -0.179 18.802 19.000 -0.033 0.000 1.056 23 A HN 1.217 nan 8.150 nan 0.000 0.499 24 N N -0.541 118.301 118.700 0.236 0.000 3.570 24 N HA -0.007 4.733 4.740 -0.000 0.000 0.193 24 N C -0.039 175.607 175.510 0.226 0.000 1.465 24 N CA 0.228 53.460 53.050 0.304 0.000 0.791 24 N CB -0.799 37.991 38.487 0.505 0.000 1.677 24 N HN 0.329 nan 8.380 nan 0.000 0.678 25 T N 1.265 115.881 114.554 0.103 0.000 2.653 25 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 25 T C 1.504 176.285 174.700 0.135 0.000 1.035 25 T CA 2.627 64.770 62.100 0.072 0.000 1.154 25 T CB -0.009 68.878 68.868 0.032 0.000 0.862 25 T HN 0.678 nan 8.240 nan 0.000 0.441 26 K N 0.878 121.360 120.400 0.137 0.000 2.356 26 K HA 0.238 4.558 4.320 -0.000 0.000 0.195 26 K C 1.637 178.333 176.600 0.160 0.000 1.037 26 K CA 0.688 57.053 56.287 0.130 0.000 1.014 26 K CB 0.143 32.697 32.500 0.090 0.000 0.815 26 K HN 0.165 nan 8.250 nan 0.000 0.507 27 E N -0.464 119.865 120.200 0.215 0.000 2.473 27 E HA 0.189 4.539 4.350 -0.000 0.000 0.204 27 E C 0.926 177.702 176.600 0.295 0.000 0.994 27 E CA -0.252 56.275 56.400 0.211 0.000 0.945 27 E CB -0.221 29.602 29.700 0.205 0.000 0.990 27 E HN 0.197 nan 8.360 nan 0.000 0.493 28 F N 0.968 121.054 119.950 0.227 0.000 2.154 28 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 28 F C 1.894 177.855 175.800 0.269 0.000 1.087 28 F CA 1.671 59.862 58.000 0.318 0.000 1.274 28 F CB -0.511 38.599 39.000 0.185 0.000 1.009 28 F HN 0.147 nan 8.300 nan 0.000 0.485 29 A N -0.155 122.795 122.820 0.216 0.000 1.873 29 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 29 A C 2.111 179.721 177.584 0.043 0.000 1.186 29 A CA 1.809 53.906 52.037 0.100 0.000 0.616 29 A CB -0.961 18.113 19.000 0.124 0.000 0.823 29 A HN 0.422 nan 8.150 nan 0.000 0.442 30 D N 0.143 120.570 120.400 0.045 0.000 2.084 30 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 30 D C 1.633 177.889 176.300 -0.074 0.000 0.990 30 D CA 1.595 55.595 54.000 0.001 0.000 0.826 30 D CB -0.520 40.284 40.800 0.007 0.000 0.971 30 D HN 0.377 nan 8.370 nan 0.000 0.453 31 N N 0.862 119.475 118.700 -0.144 0.000 2.061 31 N HA -0.115 4.625 4.740 -0.000 0.000 0.193 31 N C 2.104 177.396 175.510 -0.364 0.000 1.030 31 N CA 0.608 53.416 53.050 -0.403 0.000 0.856 31 N CB -0.570 37.422 38.487 -0.824 0.000 1.023 31 N HN 0.188 nan 8.380 nan 0.000 0.424 32 L N 0.219 121.325 121.223 -0.194 0.000 1.989 32 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 32 L C 1.990 178.865 176.870 0.009 0.000 1.071 32 L CA 1.563 56.320 54.840 -0.138 0.000 0.749 32 L CB -0.576 41.433 42.059 -0.083 0.000 0.890 32 L HN 0.181 nan 8.230 nan 0.000 0.431 33 D N -0.844 119.627 120.400 0.118 0.000 2.228 33 D HA -0.216 4.424 4.640 -0.000 0.000 0.203 33 D C 2.273 178.627 176.300 0.090 0.000 0.988 33 D CA 1.361 55.469 54.000 0.179 0.000 0.864 33 D CB 0.142 40.992 40.800 0.083 0.000 0.928 33 D HN 0.142 nan 8.370 nan 0.000 0.469 34 S N -0.826 114.854 115.700 -0.032 0.000 2.377 34 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 34 S C 1.489 176.027 174.600 -0.103 0.000 1.030 34 S CA 1.031 59.187 58.200 -0.073 0.000 0.970 34 S CB -0.244 62.870 63.200 -0.144 0.000 0.830 34 S HN 0.234 nan 8.310 nan 0.000 0.473 35 D N 0.331 120.604 120.400 -0.212 0.000 2.178 35 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 35 D C 1.409 177.574 176.300 -0.224 0.000 0.980 35 D CA 0.973 54.808 54.000 -0.274 0.000 0.842 35 D CB -0.253 40.308 40.800 -0.398 0.000 0.948 35 D HN 0.440 nan 8.370 nan 0.000 0.472 36 F N 1.161 121.089 119.950 -0.036 0.000 2.234 36 F HA 0.036 4.563 4.527 0.000 0.000 0.296 36 F C 2.416 178.192 175.800 -0.039 0.000 1.089 36 F CA 0.536 58.519 58.000 -0.029 0.000 1.343 36 F CB -0.224 38.756 39.000 -0.032 0.000 1.040 36 F HN -0.188 nan 8.300 nan 0.000 0.498 37 K N 0.780 121.265 120.400 0.142 0.000 2.148 37 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 37 K C 1.967 178.615 176.600 0.079 0.000 1.050 37 K CA 1.375 57.705 56.287 0.072 0.000 0.942 37 K CB -0.021 32.520 32.500 0.069 0.000 0.724 37 K HN 0.243 nan 8.250 nan 0.000 0.446 38 V N -1.669 118.283 119.914 0.064 0.000 2.591 38 V HA -0.071 4.049 4.120 -0.000 0.000 0.249 38 V C 1.991 178.129 176.094 0.075 0.000 1.053 38 V CA 0.956 63.304 62.300 0.079 0.000 1.068 38 V CB -0.562 31.265 31.823 0.007 0.000 0.689 38 V HN 0.200 nan 8.190 nan 0.000 0.462 39 R N 0.256 120.784 120.500 0.046 0.000 2.092 39 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 39 R C 2.533 178.849 176.300 0.026 0.000 1.119 39 R CA 1.810 57.937 56.100 0.045 0.000 0.970 39 R CB -0.467 29.875 30.300 0.069 0.000 0.864 39 R HN 0.638 nan 8.270 nan 0.000 0.440 40 Q N -0.259 119.530 119.800 -0.019 0.000 2.082 40 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 40 Q C 1.760 177.650 176.000 -0.183 0.000 1.002 40 Q CA 2.104 57.817 55.803 -0.150 0.000 0.868 40 Q CB -0.333 28.223 28.738 -0.302 0.000 0.931 40 Q HN 0.419 nan 8.270 nan 0.000 0.414 41 Y N 0.145 120.446 120.300 0.002 0.000 2.286 41 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 41 Y C 1.996 177.892 175.900 -0.007 0.000 1.124 41 Y CA 0.668 58.764 58.100 -0.006 0.000 1.178 41 Y CB -0.101 38.353 38.460 -0.011 0.000 1.010 41 Y HN 0.056 nan 8.280 nan 0.000 0.536 42 L N -0.904 120.403 121.223 0.139 0.000 2.456 42 L HA -0.136 4.204 4.340 -0.000 0.000 0.224 42 L C 1.594 178.492 176.870 0.047 0.000 1.148 42 L CA 1.191 56.077 54.840 0.076 0.000 0.825 42 L CB -0.541 41.548 42.059 0.051 0.000 0.937 42 L HN 0.183 nan 8.230 nan 0.000 0.450 43 T N -1.414 113.161 114.554 0.035 0.000 3.065 43 T HA 0.030 4.380 4.350 -0.000 0.000 0.252 43 T C 1.680 176.385 174.700 0.007 0.000 1.099 43 T CA 0.551 62.659 62.100 0.014 0.000 1.063 43 T CB 0.380 69.247 68.868 -0.002 0.000 0.948 43 T HN 0.296 nan 8.240 nan 0.000 0.506 44 K N 0.445 120.859 120.400 0.022 0.000 2.313 44 K HA 0.184 4.504 4.320 -0.000 0.000 0.215 44 K C 1.842 178.466 176.600 0.040 0.000 1.109 44 K CA -0.030 56.270 56.287 0.022 0.000 0.895 44 K CB 0.247 32.758 32.500 0.018 0.000 1.234 44 K HN -0.085 nan 8.250 nan 0.000 0.463 45 E N 1.207 121.452 120.200 0.076 0.000 2.396 45 E HA -0.102 4.248 4.350 -0.000 0.000 0.200 45 E C 0.988 177.608 176.600 0.034 0.000 1.023 45 E CA 0.824 57.260 56.400 0.058 0.000 0.857 45 E CB 0.222 29.965 29.700 0.072 0.000 0.775 45 E HN 0.176 nan 8.360 nan 0.000 0.525 46 L N -0.542 120.701 121.223 0.034 0.000 3.014 46 L HA 0.301 4.641 4.340 -0.000 0.000 0.263 46 L C 1.597 178.477 176.870 0.017 0.000 1.207 46 L CA -0.005 54.848 54.840 0.022 0.000 1.017 46 L CB -0.722 41.350 42.059 0.022 0.000 1.360 46 L HN -0.099 nan 8.230 nan 0.000 0.560 47 A N 0.992 123.822 122.820 0.016 0.000 1.829 47 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 47 A C 1.193 178.783 177.584 0.010 0.000 1.207 47 A CA 1.289 53.332 52.037 0.010 0.000 0.622 47 A CB -0.336 18.668 19.000 0.005 0.000 0.846 47 A HN 0.232 nan 8.150 nan 0.000 0.447 48 K N 0.218 120.623 120.400 0.010 0.000 2.034 48 K HA 0.433 4.753 4.320 -0.000 0.000 0.225 48 K C 0.195 176.801 176.600 0.010 0.000 1.190 48 K CA 0.834 57.127 56.287 0.010 0.000 1.152 48 K CB -0.164 32.341 32.500 0.009 0.000 1.300 48 K HN 0.559 nan 8.250 nan 0.000 0.268 49 A N -0.046 122.781 122.820 0.011 0.000 2.509 49 A HA 0.102 4.422 4.320 -0.000 0.000 0.157 49 A C -0.095 177.498 177.584 0.015 0.000 1.886 49 A CA 0.011 52.055 52.037 0.012 0.000 1.223 49 A CB 0.026 19.033 19.000 0.011 0.000 1.330 49 A HN 0.245 nan 8.150 nan 0.000 0.381 50 S N -0.670 115.038 115.700 0.014 0.000 4.064 50 S HA -0.139 4.331 4.470 -0.000 0.000 0.405 50 S C -0.123 174.489 174.600 0.021 0.000 0.923 50 S CA 0.514 58.722 58.200 0.014 0.000 1.172 50 S CB -2.073 61.135 63.200 0.013 0.000 0.833 50 S HN 1.939 nan 8.310 nan 0.000 0.528 51 V N 2.322 122.249 119.914 0.021 0.000 2.400 51 V HA 0.171 4.291 4.120 -0.000 0.000 0.263 51 V C 1.324 177.438 176.094 0.033 0.000 1.026 51 V CA 1.216 63.534 62.300 0.031 0.000 1.077 51 V CB 0.605 32.443 31.823 0.026 0.000 1.054 51 V HN 0.730 nan 8.190 nan 0.000 0.477 52 S N 6.911 122.641 115.700 0.050 0.000 2.362 52 S HA 0.104 4.574 4.470 -0.000 0.000 0.221 52 S C 0.714 175.344 174.600 0.050 0.000 1.032 52 S CA 1.226 59.448 58.200 0.038 0.000 0.973 52 S CB -0.039 63.182 63.200 0.036 0.000 0.849 52 S HN 0.962 nan 8.310 nan 0.000 0.465 53 R N 0.156 120.714 120.500 0.097 0.000 2.747 53 R HA 0.513 4.853 4.340 -0.000 0.000 0.272 53 R C -1.852 174.522 176.300 0.123 0.000 1.032 53 R CA -0.901 55.263 56.100 0.107 0.000 0.896 53 R CB 0.697 31.067 30.300 0.117 0.000 1.253 53 R HN 0.130 nan 8.270 nan 0.000 0.461 54 I N -0.208 120.422 120.570 0.101 0.000 2.796 54 I HA 0.286 4.456 4.170 -0.000 0.000 0.277 54 I C -0.468 175.686 176.117 0.063 0.000 1.331 54 I CA -0.907 60.429 61.300 0.061 0.000 0.983 54 I CB 0.710 38.730 38.000 0.033 0.000 1.410 54 I HN 0.344 nan 8.210 nan 0.000 0.561 55 V N 4.831 124.803 119.914 0.096 0.000 3.032 55 V HA 0.232 4.352 4.120 -0.000 0.000 0.307 55 V C 0.614 176.738 176.094 0.049 0.000 1.097 55 V CA 0.393 62.752 62.300 0.099 0.000 1.191 55 V CB 1.203 33.109 31.823 0.139 0.000 0.964 55 V HN 0.559 nan 8.190 nan 0.000 0.494 56 I N 2.982 123.591 120.570 0.066 0.000 2.571 56 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 56 I C -0.523 175.636 176.117 0.070 0.000 1.115 56 I CA -0.375 60.938 61.300 0.022 0.000 1.045 56 I CB 2.129 40.111 38.000 -0.031 0.000 1.238 56 I HN 0.653 nan 8.210 nan 0.000 0.424 57 E N 5.752 125.957 120.200 0.007 0.000 2.288 57 E HA 0.636 4.986 4.350 -0.000 0.000 0.268 57 E C -1.144 175.397 176.600 -0.099 0.000 0.885 57 E CA -1.067 55.350 56.400 0.029 0.000 0.767 57 E CB 2.947 32.675 29.700 0.046 0.000 1.220 57 E HN 0.407 nan 8.360 nan 0.000 0.427 58 R N 2.686 123.100 120.500 -0.145 0.000 2.500 58 R HA 0.306 4.646 4.340 -0.000 0.000 0.299 58 R C -2.435 173.770 176.300 -0.157 0.000 1.038 58 R CA -1.523 54.422 56.100 -0.259 0.000 0.903 58 R CB 1.727 31.671 30.300 -0.593 0.000 1.177 58 R HN 0.332 nan 8.270 nan 0.000 0.455 59 P HA 0.153 nan 4.420 nan 0.000 0.331 59 P C 0.395 177.906 177.300 0.352 0.000 1.426 59 P CA 0.011 63.246 63.100 0.225 0.000 0.880 59 P CB 0.384 32.157 31.700 0.122 0.000 2.175 60 A N 0.004 122.968 122.820 0.240 0.000 1.832 60 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 60 A C 0.853 178.510 177.584 0.121 0.000 1.242 60 A CA 1.589 53.747 52.037 0.202 0.000 0.603 60 A CB -1.045 18.011 19.000 0.094 0.000 0.902 60 A HN 0.523 nan 8.150 nan 0.000 0.455 61 K N -0.811 119.623 120.400 0.057 0.000 3.022 61 K HA 0.584 4.904 4.320 -0.000 0.000 0.178 61 K C -0.594 176.001 176.600 -0.009 0.000 1.089 61 K CA -0.035 56.261 56.287 0.014 0.000 0.916 61 K CB 0.638 33.145 32.500 0.011 0.000 1.159 61 K HN 0.214 nan 8.250 nan 0.000 0.592 62 S N 1.469 117.153 115.700 -0.026 0.000 2.611 62 S HA 0.632 5.102 4.470 -0.000 0.000 0.268 62 S C -2.102 172.449 174.600 -0.081 0.000 1.156 62 S CA -0.732 57.444 58.200 -0.041 0.000 0.817 62 S CB 1.577 64.768 63.200 -0.015 0.000 1.122 62 S HN 0.406 nan 8.310 nan 0.000 0.466 63 I N 2.134 122.656 120.570 -0.080 0.000 2.743 63 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 63 I C 0.403 176.478 176.117 -0.070 0.000 1.343 63 I CA -0.633 60.604 61.300 -0.106 0.000 1.038 63 I CB 2.093 40.004 38.000 -0.148 0.000 1.311 63 I HN 0.953 nan 8.210 nan 0.000 0.426 64 R N 3.739 124.204 120.500 -0.059 0.000 2.052 64 R HA 0.238 4.578 4.340 -0.000 0.000 0.224 64 R C -0.076 176.195 176.300 -0.048 0.000 1.149 64 R CA 0.646 56.722 56.100 -0.041 0.000 0.962 64 R CB 0.011 30.298 30.300 -0.021 0.000 0.856 64 R HN 0.476 nan 8.270 nan 0.000 0.433 65 V N 2.090 121.974 119.914 -0.051 0.000 3.865 65 V HA -0.172 3.948 4.120 -0.000 0.000 0.463 65 V C -0.467 175.587 176.094 -0.067 0.000 0.682 65 V CA 1.229 63.497 62.300 -0.053 0.000 1.913 65 V CB -1.450 30.341 31.823 -0.054 0.000 2.326 65 V HN 0.666 nan 8.190 nan 0.000 0.496 66 T N 4.094 118.598 114.554 -0.084 0.000 3.042 66 T HA 0.592 4.942 4.350 -0.000 0.000 0.356 66 T C -0.165 174.373 174.700 -0.270 0.000 1.233 66 T CA -0.614 61.377 62.100 -0.183 0.000 1.038 66 T CB 1.247 69.996 68.868 -0.197 0.000 1.089 66 T HN 0.709 nan 8.240 nan 0.000 0.531 67 I N 4.856 125.307 120.570 -0.199 0.000 2.379 67 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 67 I C -0.359 175.641 176.117 -0.195 0.000 1.063 67 I CA -0.302 60.917 61.300 -0.135 0.000 1.351 67 I CB -0.079 37.887 38.000 -0.057 0.000 1.410 67 I HN 0.688 nan 8.210 nan 0.000 0.505 68 H N 5.644 124.719 119.070 0.009 0.000 2.705 68 H HA 0.215 4.771 4.556 -0.000 0.000 0.291 68 H C 0.038 175.369 175.328 0.005 0.000 1.085 68 H CA -0.061 55.992 56.048 0.007 0.000 1.357 68 H CB 1.067 30.834 29.762 0.009 0.000 1.419 68 H HN 0.532 nan 8.280 nan 0.000 0.462 69 T N 0.863 115.475 114.554 0.095 0.000 2.924 69 T HA 0.499 4.849 4.350 -0.000 0.000 0.291 69 T C 1.077 175.808 174.700 0.051 0.000 1.045 69 T CA -0.051 62.083 62.100 0.057 0.000 1.015 69 T CB 1.394 70.278 68.868 0.028 0.000 1.103 69 T HN 0.587 nan 8.240 nan 0.000 0.496 70 A N 2.965 125.806 122.820 0.035 0.000 1.930 70 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 70 A C 1.193 178.789 177.584 0.021 0.000 1.176 70 A CA 0.639 52.691 52.037 0.026 0.000 0.632 70 A CB -0.170 18.840 19.000 0.017 0.000 0.819 70 A HN 0.806 nan 8.150 nan 0.000 0.445 71 R N -0.399 120.111 120.500 0.017 0.000 2.477 71 R HA 0.317 4.657 4.340 -0.000 0.000 0.285 71 R C -2.549 173.757 176.300 0.011 0.000 1.415 71 R CA -1.539 54.569 56.100 0.013 0.000 1.446 71 R CB 0.712 31.018 30.300 0.010 0.000 1.110 71 R HN 0.103 nan 8.270 nan 0.000 0.590 72 P HA -0.128 nan 4.420 nan 0.000 0.225 72 P C 1.203 178.504 177.300 0.002 0.000 1.148 72 P CA 1.306 64.409 63.100 0.005 0.000 0.779 72 P CB 0.268 31.972 31.700 0.006 0.000 0.780 73 G N 0.983 109.785 108.800 0.003 0.000 2.440 73 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 73 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 73 G C 1.454 176.354 174.900 0.000 0.000 1.154 73 G CA 0.595 45.696 45.100 0.001 0.000 0.767 73 G HN 0.279 nan 8.290 nan 0.000 0.552 74 I N 0.641 121.212 120.570 0.001 0.000 2.394 74 I HA -0.043 4.127 4.170 -0.000 0.000 0.251 74 I C 2.603 178.719 176.117 -0.001 0.000 1.136 74 I CA 0.747 62.047 61.300 0.001 0.000 1.425 74 I CB 0.007 38.010 38.000 0.003 0.000 1.079 74 I HN 0.041 nan 8.210 nan 0.000 0.425 75 V N 0.706 120.619 119.914 -0.002 0.000 2.379 75 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 75 V C 2.426 178.515 176.094 -0.009 0.000 1.044 75 V CA 2.012 64.309 62.300 -0.005 0.000 1.036 75 V CB -0.527 31.291 31.823 -0.007 0.000 0.664 75 V HN 0.348 nan 8.190 nan 0.000 0.453 76 I N -0.114 120.451 120.570 -0.008 0.000 2.252 76 I HA 0.147 4.317 4.170 -0.000 0.000 0.245 76 I C 1.424 177.535 176.117 -0.010 0.000 1.102 76 I CA 1.133 62.427 61.300 -0.010 0.000 1.385 76 I CB -0.739 37.256 38.000 -0.008 0.000 1.064 76 I HN 0.525 nan 8.210 nan 0.000 0.414 77 G N 1.148 109.944 108.800 -0.007 0.000 2.728 77 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.294 77 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.294 77 G C -0.453 174.444 174.900 -0.006 0.000 1.342 77 G CA -0.764 44.332 45.100 -0.007 0.000 0.866 77 G HN 0.269 nan 8.290 nan 0.000 0.534 78 K N 1.231 121.628 120.400 -0.006 0.000 2.453 78 K HA 0.228 4.548 4.320 -0.000 0.000 0.280 78 K C 1.251 177.848 176.600 -0.006 0.000 1.045 78 K CA 0.739 57.022 56.287 -0.005 0.000 1.059 78 K CB 0.244 32.741 32.500 -0.005 0.000 0.901 78 K HN 1.070 nan 8.250 nan 0.000 0.475 79 K N 0.957 121.354 120.400 -0.005 0.000 3.003 79 K HA -0.273 4.047 4.320 -0.000 0.000 0.257 79 K C 0.210 176.806 176.600 -0.007 0.000 0.958 79 K CA 0.777 57.061 56.287 -0.006 0.000 0.707 79 K CB -2.462 30.035 32.500 -0.005 0.000 1.279 79 K HN 1.017 nan 8.250 nan 0.000 0.479 80 G N 0.215 109.011 108.800 -0.008 0.000 2.473 80 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.289 80 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.289 80 G C 0.238 175.131 174.900 -0.012 0.000 1.084 80 G CA 0.242 45.336 45.100 -0.010 0.000 1.215 80 G HN 0.583 nan 8.290 nan 0.000 0.527 81 E N -0.126 120.066 120.200 -0.012 0.000 2.354 81 E HA 0.014 4.364 4.350 -0.000 0.000 0.203 81 E C 1.646 178.236 176.600 -0.017 0.000 0.841 81 E CA 0.912 57.304 56.400 -0.014 0.000 1.046 81 E CB 0.317 30.009 29.700 -0.012 0.000 1.040 81 E HN 0.401 nan 8.360 nan 0.000 0.504 82 D N 0.540 120.931 120.400 -0.016 0.000 2.097 82 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 82 D C 2.099 178.386 176.300 -0.022 0.000 0.989 82 D CA 2.430 56.419 54.000 -0.018 0.000 0.827 82 D CB 0.034 40.825 40.800 -0.014 0.000 0.966 82 D HN 0.119 nan 8.370 nan 0.000 0.456 83 V N -0.654 119.247 119.914 -0.021 0.000 2.453 83 V HA -0.239 3.881 4.120 -0.000 0.000 0.252 83 V C 2.212 178.290 176.094 -0.027 0.000 1.068 83 V CA 2.259 64.544 62.300 -0.024 0.000 1.070 83 V CB -1.011 30.799 31.823 -0.022 0.000 0.664 83 V HN 0.269 nan 8.190 nan 0.000 0.461 84 E N 0.889 121.074 120.200 -0.025 0.000 2.072 84 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 84 E C 2.189 178.769 176.600 -0.033 0.000 0.985 84 E CA 1.387 57.771 56.400 -0.027 0.000 0.801 84 E CB -0.074 29.612 29.700 -0.023 0.000 0.750 84 E HN 0.620 nan 8.360 nan 0.000 0.452 85 K N 0.837 121.216 120.400 -0.034 0.000 2.026 85 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 85 K C 2.055 178.622 176.600 -0.055 0.000 1.048 85 K CA 1.326 57.588 56.287 -0.042 0.000 0.929 85 K CB -0.448 32.029 32.500 -0.038 0.000 0.713 85 K HN 0.160 nan 8.250 nan 0.000 0.439 86 L N 0.365 121.558 121.223 -0.050 0.000 1.955 86 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 86 L C 2.783 179.615 176.870 -0.064 0.000 1.072 86 L CA 1.995 56.800 54.840 -0.059 0.000 0.755 86 L CB -0.667 41.367 42.059 -0.041 0.000 0.888 86 L HN 0.277 nan 8.230 nan 0.000 0.432 87 R N 0.582 121.051 120.500 -0.050 0.000 2.133 87 R HA -0.270 4.070 4.340 -0.000 0.000 0.247 87 R C 2.336 178.603 176.300 -0.055 0.000 1.151 87 R CA 2.203 58.275 56.100 -0.048 0.000 0.971 87 R CB -0.148 30.129 30.300 -0.039 0.000 0.866 87 R HN 0.296 nan 8.270 nan 0.000 0.447 88 K N 0.112 120.479 120.400 -0.056 0.000 1.991 88 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 88 K C 2.044 178.598 176.600 -0.078 0.000 1.045 88 K CA 1.555 57.807 56.287 -0.058 0.000 0.937 88 K CB -0.099 32.371 32.500 -0.051 0.000 0.720 88 K HN 0.196 nan 8.250 nan 0.000 0.438 89 V N -0.648 119.207 119.914 -0.100 0.000 2.469 89 V HA -0.161 3.959 4.120 -0.000 0.000 0.251 89 V C 2.054 178.039 176.094 -0.181 0.000 1.064 89 V CA 1.641 63.852 62.300 -0.148 0.000 1.066 89 V CB -0.630 31.082 31.823 -0.186 0.000 0.667 89 V HN 0.114 nan 8.190 nan 0.000 0.461 90 V N 0.948 120.776 119.914 -0.143 0.000 2.548 90 V HA -0.056 4.064 4.120 -0.000 0.000 0.249 90 V C 3.078 179.124 176.094 -0.081 0.000 1.055 90 V CA 1.772 64.002 62.300 -0.118 0.000 1.065 90 V CB -1.084 30.695 31.823 -0.073 0.000 0.681 90 V HN 0.656 nan 8.190 nan 0.000 0.462 91 A N 0.356 123.133 122.820 -0.072 0.000 1.972 91 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 91 A C 1.863 179.416 177.584 -0.051 0.000 1.169 91 A CA 2.076 54.081 52.037 -0.055 0.000 0.635 91 A CB -0.631 18.340 19.000 -0.048 0.000 0.810 91 A HN 0.554 nan 8.150 nan 0.000 0.446 92 D N -0.018 120.343 120.400 -0.065 0.000 2.182 92 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 92 D C 1.679 177.956 176.300 -0.038 0.000 0.986 92 D CA 0.955 54.922 54.000 -0.055 0.000 0.847 92 D CB -0.117 40.639 40.800 -0.074 0.000 0.942 92 D HN 0.369 nan 8.370 nan 0.000 0.467 93 I N 0.486 121.032 120.570 -0.040 0.000 2.202 93 I HA -0.033 4.137 4.170 -0.000 0.000 0.242 93 I C 0.966 177.081 176.117 -0.002 0.000 1.091 93 I CA 0.755 62.057 61.300 0.004 0.000 1.368 93 I CB -1.095 36.928 38.000 0.038 0.000 1.058 93 I HN -0.091 nan 8.210 nan 0.000 0.410 94 A N -0.231 122.576 122.820 -0.020 0.000 2.411 94 A HA 0.602 4.922 4.320 -0.000 0.000 0.285 94 A C 1.098 178.662 177.584 -0.033 0.000 1.129 94 A CA 0.015 52.035 52.037 -0.028 0.000 0.736 94 A CB 0.954 19.929 19.000 -0.042 0.000 1.186 94 A HN 0.338 nan 8.150 nan 0.000 0.445 95 G N 1.271 110.055 108.800 -0.027 0.000 2.505 95 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.220 95 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.220 95 G C 0.829 175.711 174.900 -0.029 0.000 1.145 95 G CA 1.240 46.324 45.100 -0.026 0.000 0.761 95 G HN 1.003 nan 8.290 nan 0.000 0.571 96 V N 4.003 123.897 119.914 -0.033 0.000 2.621 96 V HA 0.023 4.143 4.120 -0.000 0.000 0.300 96 V C -1.365 174.706 176.094 -0.039 0.000 1.031 96 V CA -0.698 61.580 62.300 -0.036 0.000 1.210 96 V CB 0.109 31.901 31.823 -0.050 0.000 0.864 96 V HN 0.294 nan 8.190 nan 0.000 0.477 97 P HA 0.160 nan 4.420 nan 0.000 0.256 97 P C -0.300 176.978 177.300 -0.036 0.000 1.189 97 P CA 0.313 63.395 63.100 -0.030 0.000 0.808 97 P CB 0.514 32.201 31.700 -0.022 0.000 0.793 98 A N 3.543 126.338 122.820 -0.042 0.000 2.306 98 A HA 0.469 4.789 4.320 -0.000 0.000 0.330 98 A C 0.352 177.911 177.584 -0.041 0.000 1.146 98 A CA -0.434 51.574 52.037 -0.048 0.000 0.827 98 A CB 0.852 19.819 19.000 -0.056 0.000 1.178 98 A HN 0.471 nan 8.150 nan 0.000 0.490 99 Q N -0.206 119.570 119.800 -0.041 0.000 2.204 99 Q HA 0.798 5.138 4.340 -0.000 0.000 0.175 99 Q C -1.114 174.863 176.000 -0.040 0.000 1.020 99 Q CA -0.106 55.676 55.803 -0.035 0.000 1.078 99 Q CB 0.947 29.667 28.738 -0.030 0.000 1.228 99 Q HN 0.865 nan 8.270 nan 0.000 0.550 100 I N 0.419 120.966 120.570 -0.038 0.000 2.800 100 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 100 I C -2.198 173.891 176.117 -0.047 0.000 1.538 100 I CA -0.240 61.034 61.300 -0.044 0.000 1.010 100 I CB 1.957 39.933 38.000 -0.040 0.000 1.381 100 I HN 0.771 nan 8.210 nan 0.000 0.462 101 N N 6.401 125.063 118.700 -0.063 0.000 2.525 101 N HA 0.621 5.361 4.740 -0.000 0.000 0.270 101 N C -1.342 174.113 175.510 -0.091 0.000 1.321 101 N CA -0.352 52.654 53.050 -0.073 0.000 0.797 101 N CB 2.713 41.148 38.487 -0.088 0.000 1.529 101 N HN 0.571 nan 8.380 nan 0.000 0.491 102 I N -1.540 118.983 120.570 -0.078 0.000 2.926 102 I HA 0.458 4.628 4.170 -0.000 0.000 0.295 102 I C -0.448 175.639 176.117 -0.050 0.000 1.463 102 I CA -0.873 60.386 61.300 -0.068 0.000 0.892 102 I CB -0.015 37.964 38.000 -0.035 0.000 1.874 102 I HN 0.320 nan 8.210 nan 0.000 0.620 103 A N 4.879 127.644 122.820 -0.091 0.000 2.396 103 A HA 0.450 4.770 4.320 -0.000 0.000 0.279 103 A C 0.754 178.411 177.584 0.121 0.000 1.165 103 A CA -0.299 51.755 52.037 0.028 0.000 0.824 103 A CB 0.120 19.169 19.000 0.082 0.000 1.100 103 A HN 0.768 nan 8.150 nan 0.000 0.516 104 E N 1.649 121.902 120.200 0.087 0.000 2.392 104 E HA 0.398 4.748 4.350 -0.000 0.000 0.256 104 E C -0.956 175.699 176.600 0.091 0.000 1.145 104 E CA -0.671 55.774 56.400 0.076 0.000 0.929 104 E CB 0.690 30.415 29.700 0.042 0.000 0.998 104 E HN 0.203 nan 8.360 nan 0.000 0.442 105 V N 2.102 122.052 119.914 0.060 0.000 2.347 105 V HA 0.215 4.335 4.120 -0.000 0.000 0.280 105 V C 0.342 176.444 176.094 0.014 0.000 1.021 105 V CA -0.689 61.630 62.300 0.032 0.000 0.847 105 V CB 1.080 32.917 31.823 0.024 0.000 0.990 105 V HN 0.621 nan 8.190 nan 0.000 0.444 106 R N 4.129 124.631 120.500 0.004 0.000 2.343 106 R HA 0.200 4.540 4.340 -0.000 0.000 0.326 106 R C -0.482 175.815 176.300 -0.005 0.000 1.055 106 R CA -0.341 55.759 56.100 0.000 0.000 0.961 106 R CB -0.086 30.212 30.300 -0.004 0.000 0.978 106 R HN 0.626 nan 8.270 nan 0.000 0.443 107 K N 3.434 123.833 120.400 -0.002 0.000 6.098 107 K HA -0.128 4.192 4.320 -0.000 0.000 0.538 107 K C -2.342 174.255 176.600 -0.005 0.000 1.338 107 K CA 0.136 56.421 56.287 -0.003 0.000 1.473 107 K CB -0.593 31.904 32.500 -0.006 0.000 1.815 107 K HN 0.514 nan 8.250 nan 0.000 0.359 108 P HA -0.193 nan 4.420 nan 0.000 0.219 108 P C 0.615 177.912 177.300 -0.005 0.000 1.146 108 P CA 1.065 64.163 63.100 -0.002 0.000 0.808 108 P CB 0.210 31.911 31.700 0.002 0.000 0.779 109 E N -0.675 119.524 120.200 -0.002 0.000 2.273 109 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 109 E C 1.602 178.201 176.600 -0.003 0.000 1.002 109 E CA 0.790 57.191 56.400 0.000 0.000 0.828 109 E CB -0.513 29.188 29.700 0.002 0.000 0.747 109 E HN 0.348 nan 8.360 nan 0.000 0.491 110 L N 0.641 121.858 121.223 -0.010 0.000 2.446 110 L HA 0.017 4.357 4.340 -0.000 0.000 0.219 110 L C -0.023 176.837 176.870 -0.016 0.000 1.116 110 L CA 0.098 54.930 54.840 -0.015 0.000 0.844 110 L CB 0.102 42.146 42.059 -0.025 0.000 0.970 110 L HN -0.065 nan 8.230 nan 0.000 0.457 111 D N 0.277 120.666 120.400 -0.018 0.000 2.316 111 D HA 0.264 4.904 4.640 -0.000 0.000 0.245 111 D C 0.909 177.191 176.300 -0.031 0.000 1.171 111 D CA 0.155 54.140 54.000 -0.025 0.000 0.856 111 D CB 1.779 42.565 40.800 -0.024 0.000 1.090 111 D HN 0.022 nan 8.370 nan 0.000 0.476 112 A N 4.002 126.796 122.820 -0.042 0.000 1.851 112 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 112 A C 1.982 179.499 177.584 -0.113 0.000 1.195 112 A CA 1.113 53.102 52.037 -0.079 0.000 0.622 112 A CB -0.220 18.715 19.000 -0.107 0.000 0.831 112 A HN 0.367 nan 8.150 nan 0.000 0.444 113 K N -0.098 120.238 120.400 -0.108 0.000 2.189 113 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 113 K C 1.789 178.348 176.600 -0.069 0.000 1.046 113 K CA 1.443 57.669 56.287 -0.101 0.000 0.928 113 K CB -0.731 31.735 32.500 -0.058 0.000 0.720 113 K HN 0.628 nan 8.250 nan 0.000 0.458 114 L N -0.078 121.118 121.223 -0.046 0.000 2.127 114 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 114 L C 2.357 179.213 176.870 -0.023 0.000 1.080 114 L CA 0.288 55.112 54.840 -0.025 0.000 0.768 114 L CB -0.527 41.525 42.059 -0.012 0.000 0.924 114 L HN -0.176 nan 8.230 nan 0.000 0.444 115 V N 0.756 120.654 119.914 -0.027 0.000 2.469 115 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 115 V C 2.808 178.896 176.094 -0.010 0.000 1.064 115 V CA 1.886 64.180 62.300 -0.011 0.000 1.066 115 V CB -0.999 30.820 31.823 -0.008 0.000 0.667 115 V HN 0.476 nan 8.190 nan 0.000 0.461 116 A N -0.139 122.651 122.820 -0.050 0.000 1.873 116 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 116 A C 2.060 179.629 177.584 -0.024 0.000 1.186 116 A CA 1.825 53.828 52.037 -0.057 0.000 0.616 116 A CB -0.550 18.370 19.000 -0.133 0.000 0.823 116 A HN 0.548 nan 8.150 nan 0.000 0.442 117 D N 0.392 120.777 120.400 -0.025 0.000 2.117 117 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 117 D C 2.474 178.780 176.300 0.011 0.000 0.987 117 D CA 1.906 55.902 54.000 -0.007 0.000 0.829 117 D CB -0.423 40.372 40.800 -0.007 0.000 0.961 117 D HN 0.593 nan 8.370 nan 0.000 0.460 118 S N 0.750 116.459 115.700 0.014 0.000 2.382 118 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 118 S C 2.293 176.920 174.600 0.045 0.000 1.027 118 S CA 0.596 58.811 58.200 0.025 0.000 0.991 118 S CB -0.631 62.582 63.200 0.022 0.000 0.823 118 S HN 0.250 nan 8.310 nan 0.000 0.469 119 I N 1.508 122.115 120.570 0.063 0.000 2.193 119 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 119 I C 3.105 179.280 176.117 0.096 0.000 1.084 119 I CA 1.632 63.004 61.300 0.121 0.000 1.365 119 I CB -0.883 37.227 38.000 0.183 0.000 1.064 119 I HN 0.403 nan 8.210 nan 0.000 0.410 120 T N -0.188 114.391 114.554 0.042 0.000 2.746 120 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 120 T C 2.113 176.821 174.700 0.013 0.000 1.039 120 T CA 2.106 64.211 62.100 0.009 0.000 1.142 120 T CB -0.128 68.737 68.868 -0.005 0.000 0.866 120 T HN 0.279 nan 8.240 nan 0.000 0.444 121 S N 1.258 116.972 115.700 0.024 0.000 2.359 121 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 121 S C 2.168 176.778 174.600 0.017 0.000 1.039 121 S CA 1.676 59.889 58.200 0.022 0.000 1.042 121 S CB -0.467 62.748 63.200 0.025 0.000 0.915 121 S HN 0.670 nan 8.310 nan 0.000 0.439 122 Q N 0.026 119.847 119.800 0.035 0.000 2.084 122 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 122 Q C 2.285 178.310 176.000 0.041 0.000 0.978 122 Q CA 1.071 56.899 55.803 0.041 0.000 0.844 122 Q CB -0.345 28.431 28.738 0.063 0.000 0.898 122 Q HN 0.359 nan 8.270 nan 0.000 0.426 123 L N 1.385 122.639 121.223 0.050 0.000 2.056 123 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 123 L C 1.851 178.702 176.870 -0.033 0.000 1.078 123 L CA 1.773 56.636 54.840 0.038 0.000 0.749 123 L CB -0.330 41.740 42.059 0.018 0.000 0.901 123 L HN 0.139 nan 8.230 nan 0.000 0.433 124 E N -0.670 119.483 120.200 -0.080 0.000 2.097 124 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 124 E C 2.132 178.640 176.600 -0.153 0.000 1.000 124 E CA 1.447 57.732 56.400 -0.191 0.000 0.804 124 E CB -0.121 29.468 29.700 -0.185 0.000 0.740 124 E HN 0.540 nan 8.360 nan 0.000 0.454 125 R N 0.416 120.875 120.500 -0.069 0.000 2.127 125 R HA -0.024 4.316 4.340 -0.000 0.000 0.219 125 R C 0.682 176.965 176.300 -0.029 0.000 1.133 125 R CA 1.555 57.631 56.100 -0.041 0.000 0.890 125 R CB -0.161 30.133 30.300 -0.009 0.000 0.804 125 R HN 0.120 nan 8.270 nan 0.000 0.443 126 R N -1.253 119.250 120.500 0.006 0.000 2.360 126 R HA 0.153 4.493 4.340 -0.000 0.000 0.233 126 R C -1.811 174.516 176.300 0.045 0.000 0.778 126 R CA -0.363 55.758 56.100 0.034 0.000 0.780 126 R CB -0.839 29.478 30.300 0.029 0.000 1.482 126 R HN 0.170 nan 8.270 nan 0.000 0.312 127 V N 3.699 123.651 119.914 0.063 0.000 2.925 127 V HA 0.520 4.640 4.120 -0.000 0.000 0.311 127 V C 0.081 176.227 176.094 0.086 0.000 1.104 127 V CA -1.252 61.084 62.300 0.059 0.000 0.954 127 V CB 2.280 34.132 31.823 0.048 0.000 1.022 127 V HN 0.668 nan 8.190 nan 0.000 0.427 128 M N 5.967 125.602 119.600 0.059 0.000 2.611 128 M HA 0.044 4.524 4.480 -0.000 0.000 0.361 128 M C 0.784 177.131 176.300 0.079 0.000 1.761 128 M CA 0.481 55.819 55.300 0.062 0.000 1.145 128 M CB -0.221 32.388 32.600 0.013 0.000 2.121 128 M HN 0.830 nan 8.290 nan 0.000 0.465 129 F N 3.826 123.778 119.950 0.003 0.000 2.161 129 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 129 F C 2.296 178.082 175.800 -0.023 0.000 1.089 129 F CA 1.894 59.895 58.000 0.003 0.000 1.282 129 F CB -0.286 38.729 39.000 0.025 0.000 1.010 129 F HN 0.561 nan 8.300 nan 0.000 0.485 130 R N 0.281 120.653 120.500 -0.214 0.000 2.185 130 R HA -0.211 4.129 4.340 -0.000 0.000 0.247 130 R C 2.247 178.301 176.300 -0.409 0.000 1.159 130 R CA 1.873 57.770 56.100 -0.339 0.000 0.988 130 R CB -0.157 30.061 30.300 -0.137 0.000 0.871 130 R HN 0.354 nan 8.270 nan 0.000 0.458 131 R N -0.771 119.560 120.500 -0.281 0.000 2.090 131 R HA 0.107 4.447 4.340 -0.000 0.000 0.219 131 R C 2.391 178.540 176.300 -0.250 0.000 1.100 131 R CA 0.815 56.778 56.100 -0.229 0.000 0.991 131 R CB -0.224 30.005 30.300 -0.118 0.000 0.893 131 R HN 0.178 nan 8.270 nan 0.000 0.443 132 A N 2.547 125.229 122.820 -0.231 0.000 1.859 132 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 132 A C 2.366 179.800 177.584 -0.251 0.000 1.198 132 A CA 2.162 54.112 52.037 -0.146 0.000 0.629 132 A CB -0.705 18.336 19.000 0.067 0.000 0.830 132 A HN 0.381 nan 8.150 nan 0.000 0.446 133 M N -1.079 118.140 119.600 -0.634 0.000 2.065 133 M HA -0.132 4.348 4.480 -0.000 0.000 0.259 133 M C 2.101 178.229 176.300 -0.288 0.000 1.069 133 M CA 2.526 57.539 55.300 -0.478 0.000 1.110 133 M CB -0.668 31.421 32.600 -0.852 0.000 1.328 133 M HN 0.261 nan 8.290 nan 0.000 0.405 134 K N 0.132 120.199 120.400 -0.554 0.000 2.113 134 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 134 K C 2.286 178.780 176.600 -0.177 0.000 1.047 134 K CA 1.533 57.416 56.287 -0.673 0.000 0.928 134 K CB 0.051 32.119 32.500 -0.720 0.000 0.716 134 K HN 0.318 nan 8.250 nan 0.000 0.446 135 R N -0.150 120.262 120.500 -0.147 0.000 2.055 135 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 135 R C 2.372 178.669 176.300 -0.005 0.000 1.135 135 R CA 1.219 57.286 56.100 -0.055 0.000 0.959 135 R CB -1.063 29.202 30.300 -0.059 0.000 0.854 135 R HN 0.269 nan 8.270 nan 0.000 0.431 136 A N 1.077 123.891 122.820 -0.009 0.000 1.892 136 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 136 A C 2.465 180.080 177.584 0.052 0.000 1.188 136 A CA 2.166 54.218 52.037 0.026 0.000 0.631 136 A CB -0.864 18.162 19.000 0.043 0.000 0.822 136 A HN 0.114 nan 8.150 nan 0.000 0.447 137 V N -0.180 119.789 119.914 0.092 0.000 2.490 137 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 137 V C 2.711 178.857 176.094 0.086 0.000 1.061 137 V CA 2.362 64.729 62.300 0.112 0.000 1.064 137 V CB -0.747 31.207 31.823 0.218 0.000 0.670 137 V HN 0.737 nan 8.190 nan 0.000 0.461 138 Q N 0.767 120.630 119.800 0.104 0.000 2.123 138 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 138 Q C 1.858 177.879 176.000 0.035 0.000 0.966 138 Q CA 1.913 57.757 55.803 0.069 0.000 0.845 138 Q CB -0.389 28.389 28.738 0.067 0.000 0.907 138 Q HN 0.708 nan 8.270 nan 0.000 0.439 139 N N 0.253 118.970 118.700 0.029 0.000 2.013 139 N HA -0.133 4.607 4.740 -0.000 0.000 0.195 139 N C 1.525 177.044 175.510 0.015 0.000 1.051 139 N CA 2.069 55.129 53.050 0.018 0.000 0.851 139 N CB -0.724 37.772 38.487 0.015 0.000 1.044 139 N HN 0.386 nan 8.380 nan 0.000 0.422 140 A N 0.052 122.883 122.820 0.019 0.000 2.024 140 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 140 A C 2.142 179.732 177.584 0.010 0.000 1.164 140 A CA 1.476 53.521 52.037 0.014 0.000 0.643 140 A CB -0.533 18.481 19.000 0.024 0.000 0.806 140 A HN 0.282 nan 8.150 nan 0.000 0.451 141 M N -0.983 118.625 119.600 0.013 0.000 2.288 141 M HA 0.045 4.525 4.480 -0.000 0.000 0.266 141 M C 1.937 178.239 176.300 0.003 0.000 1.072 141 M CA 1.619 56.923 55.300 0.006 0.000 1.132 141 M CB -0.265 32.337 32.600 0.002 0.000 1.386 141 M HN 0.362 nan 8.290 nan 0.000 0.432 142 R N 0.000 120.504 120.500 0.007 0.000 2.062 142 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 142 R C 1.758 178.057 176.300 -0.001 0.000 1.128 142 R CA 1.407 57.510 56.100 0.004 0.000 0.960 142 R CB -1.053 29.251 30.300 0.007 0.000 0.855 142 R HN 0.402 nan 8.270 nan 0.000 0.432 143 L N -0.049 121.173 121.223 -0.002 0.000 2.633 143 L HA 0.155 4.495 4.340 -0.000 0.000 0.235 143 L C 0.811 177.673 176.870 -0.013 0.000 1.163 143 L CA 1.530 56.366 54.840 -0.007 0.000 0.859 143 L CB -0.226 41.830 42.059 -0.006 0.000 0.973 143 L HN 0.530 nan 8.230 nan 0.000 0.451 144 G N -1.829 106.963 108.800 -0.013 0.000 2.436 144 G HA2 0.335 4.295 3.960 -0.000 0.000 0.205 144 G HA3 0.335 4.295 3.960 -0.000 0.000 0.205 144 G C 0.217 175.101 174.900 -0.026 0.000 1.188 144 G CA -0.159 44.928 45.100 -0.022 0.000 1.267 144 G HN 1.386 nan 8.290 nan 0.000 0.536 145 A N -1.112 121.680 122.820 -0.047 0.000 5.100 145 A HA 0.120 4.439 4.320 -0.000 0.000 0.533 145 A C 0.724 178.275 177.584 -0.053 0.000 1.142 145 A CA 2.017 54.015 52.037 -0.065 0.000 0.463 145 A CB -1.132 17.855 19.000 -0.023 0.000 3.021 145 A HN 1.695 nan 8.150 nan 0.000 0.487 146 K N 0.180 120.539 120.400 -0.068 0.000 2.373 146 K HA 0.438 4.758 4.320 -0.000 0.000 0.200 146 K C 0.705 177.449 176.600 0.240 0.000 1.054 146 K CA 0.759 57.076 56.287 0.050 0.000 1.065 146 K CB 1.078 33.550 32.500 -0.046 0.000 0.886 146 K HN 1.801 nan 8.250 nan 0.000 0.546 147 G N 1.165 110.096 108.800 0.219 0.000 2.411 147 G HA2 0.482 4.442 3.960 -0.000 0.000 0.295 147 G HA3 0.482 4.442 3.960 -0.000 0.000 0.295 147 G C -2.121 172.866 174.900 0.145 0.000 1.542 147 G CA -0.610 44.601 45.100 0.186 0.000 0.814 147 G HN 0.047 nan 8.290 nan 0.000 0.557 148 I N -0.468 120.135 120.570 0.055 0.000 2.882 148 I HA 0.783 4.953 4.170 -0.000 0.000 0.298 148 I C -1.977 174.130 176.117 -0.017 0.000 1.462 148 I CA -0.984 60.357 61.300 0.068 0.000 1.000 148 I CB 2.298 40.329 38.000 0.052 0.000 1.340 148 I HN 0.722 nan 8.210 nan 0.000 0.462 149 K N 5.723 126.176 120.400 0.089 0.000 2.543 149 K HA 0.721 5.041 4.320 -0.000 0.000 0.255 149 K C -2.331 174.420 176.600 0.252 0.000 0.934 149 K CA -0.556 55.736 56.287 0.009 0.000 0.810 149 K CB 2.404 34.818 32.500 -0.143 0.000 1.315 149 K HN 0.410 nan 8.250 nan 0.000 0.433 150 V N 2.490 122.490 119.914 0.143 0.000 2.823 150 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 150 V C -0.992 175.292 176.094 0.317 0.000 1.072 150 V CA -0.711 61.744 62.300 0.258 0.000 0.937 150 V CB 1.814 33.783 31.823 0.243 0.000 1.013 150 V HN 0.884 nan 8.190 nan 0.000 0.430 151 E N 2.248 122.672 120.200 0.374 0.000 2.290 151 E HA 0.693 5.043 4.350 -0.000 0.000 0.274 151 E C -2.277 174.458 176.600 0.225 0.000 0.889 151 E CA -0.428 56.202 56.400 0.384 0.000 0.760 151 E CB 2.626 32.579 29.700 0.422 0.000 1.206 151 E HN 0.426 nan 8.360 nan 0.000 0.419 152 V N 3.328 123.311 119.914 0.114 0.000 2.525 152 V HA 0.291 4.411 4.120 -0.000 0.000 0.299 152 V C 0.130 176.174 176.094 -0.084 0.000 1.034 152 V CA -0.283 61.885 62.300 -0.219 0.000 0.863 152 V CB 1.602 32.764 31.823 -1.103 0.000 0.999 152 V HN 0.778 nan 8.190 nan 0.000 0.423 153 S N 4.105 119.783 115.700 -0.037 0.000 2.389 153 S HA 0.814 5.284 4.470 -0.000 0.000 0.230 153 S C 0.791 175.382 174.600 -0.016 0.000 1.197 153 S CA 0.673 58.878 58.200 0.008 0.000 1.092 153 S CB 0.692 63.915 63.200 0.040 0.000 1.050 153 S HN 2.124 nan 8.310 nan 0.000 0.466 154 G N 0.825 109.631 108.800 0.010 0.000 2.682 154 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.256 154 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.256 154 G C -0.745 174.152 174.900 -0.005 0.000 1.333 154 G CA 0.049 45.162 45.100 0.022 0.000 0.904 154 G HN 0.852 nan 8.290 nan 0.000 0.569 155 R N -0.182 120.308 120.500 -0.016 0.000 2.608 155 R HA 0.323 4.662 4.340 -0.000 0.000 0.277 155 R C 0.501 176.639 176.300 -0.269 0.000 1.341 155 R CA -0.641 55.365 56.100 -0.157 0.000 1.199 155 R CB 0.214 30.366 30.300 -0.247 0.000 1.156 155 R HN 0.473 nan 8.270 nan 0.000 0.558 156 L N 1.601 122.744 121.223 -0.134 0.000 2.490 156 L HA 0.161 4.500 4.340 -0.000 0.000 0.274 156 L C 1.233 178.020 176.870 -0.138 0.000 1.201 156 L CA 1.339 56.128 54.840 -0.085 0.000 0.869 156 L CB 0.596 42.661 42.059 0.010 0.000 1.123 156 L HN 0.853 nan 8.230 nan 0.000 0.484 157 G N 2.927 111.675 108.800 -0.088 0.000 2.168 157 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.257 157 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.257 157 G C 1.095 175.859 174.900 -0.227 0.000 0.997 157 G CA 0.688 45.742 45.100 -0.077 0.000 0.708 157 G HN 2.131 nan 8.290 nan 0.000 0.520 158 G N -1.446 106.954 108.800 -0.665 0.000 2.155 158 G HA2 0.140 4.099 3.960 -0.000 0.000 0.257 158 G HA3 0.140 4.099 3.960 -0.000 0.000 0.257 158 G C 0.930 175.564 174.900 -0.443 0.000 0.983 158 G CA 1.170 45.726 45.100 -0.906 0.000 0.676 158 G HN 2.346 nan 8.290 nan 0.000 0.528 159 A N -0.242 122.388 122.820 -0.318 0.000 2.520 159 A HA 0.544 4.864 4.320 -0.000 0.000 0.235 159 A C 1.279 178.771 177.584 -0.153 0.000 1.065 159 A CA 1.183 53.118 52.037 -0.171 0.000 0.764 159 A CB 0.234 19.165 19.000 -0.114 0.000 1.002 159 A HN 0.548 nan 8.150 nan 0.000 0.502 160 E N 0.877 121.024 120.200 -0.089 0.000 2.031 160 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 160 E C 0.669 177.240 176.600 -0.049 0.000 0.994 160 E CA 0.958 57.323 56.400 -0.059 0.000 0.800 160 E CB -0.024 29.655 29.700 -0.034 0.000 0.752 160 E HN 0.718 nan 8.360 nan 0.000 0.447 161 I N 1.098 121.643 120.570 -0.042 0.000 2.395 161 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 161 I C -0.248 175.849 176.117 -0.034 0.000 1.023 161 I CA -0.590 60.693 61.300 -0.028 0.000 1.350 161 I CB 0.728 38.717 38.000 -0.018 0.000 1.409 161 I HN -0.045 nan 8.210 nan 0.000 0.507 162 A N 8.181 130.988 122.820 -0.022 0.000 2.445 162 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 162 A C -0.017 177.565 177.584 -0.003 0.000 1.075 162 A CA 0.056 52.083 52.037 -0.016 0.000 0.777 162 A CB 0.353 19.353 19.000 -0.000 0.000 1.013 162 A HN 0.891 nan 8.150 nan 0.000 0.493 163 R N -0.586 119.916 120.500 0.003 0.000 2.869 163 R HA 0.736 5.076 4.340 -0.000 0.000 0.263 163 R C -1.169 175.161 176.300 0.050 0.000 1.066 163 R CA -0.312 55.804 56.100 0.027 0.000 0.960 163 R CB 2.135 32.453 30.300 0.031 0.000 1.221 163 R HN 0.778 nan 8.270 nan 0.000 0.474 164 T N -1.260 113.345 114.554 0.085 0.000 3.089 164 T HA 0.277 4.627 4.350 -0.000 0.000 0.340 164 T C -0.677 174.151 174.700 0.212 0.000 1.008 164 T CA -0.897 61.282 62.100 0.131 0.000 1.096 164 T CB 1.259 70.201 68.868 0.124 0.000 1.024 164 T HN 0.361 nan 8.240 nan 0.000 0.477 165 E N 1.758 122.131 120.200 0.288 0.000 2.373 165 E HA 0.447 4.797 4.350 -0.000 0.000 0.267 165 E C -0.432 176.473 176.600 0.508 0.000 1.032 165 E CA -0.217 56.428 56.400 0.408 0.000 0.889 165 E CB 0.612 30.679 29.700 0.611 0.000 0.984 165 E HN 0.732 nan 8.360 nan 0.000 0.425 166 W N 3.748 125.189 121.300 0.235 0.000 4.106 166 W HA 0.383 5.043 4.660 0.000 0.000 0.644 166 W C -0.720 175.975 176.519 0.292 0.000 3.168 166 W CA 0.292 57.773 57.345 0.227 0.000 1.091 166 W CB -0.285 29.266 29.460 0.151 0.000 2.461 166 W HN 0.480 nan 8.180 nan 0.000 0.457 167 Y N 1.514 121.775 120.300 -0.065 0.000 2.551 167 Y HA -0.040 4.510 4.550 -0.000 0.000 0.021 167 Y C -0.279 175.247 175.900 -0.623 0.000 1.753 167 Y CA 0.469 58.393 58.100 -0.294 0.000 1.389 167 Y CB -0.814 37.568 38.460 -0.129 0.000 2.037 167 Y HN 0.509 nan 8.280 nan 0.000 0.260 168 R N 3.122 122.969 120.500 -1.089 0.000 2.765 168 R HA 0.838 5.178 4.340 -0.000 0.000 0.277 168 R C -1.818 174.077 176.300 -0.675 0.000 1.028 168 R CA -1.198 54.416 56.100 -0.811 0.000 0.860 168 R CB 1.917 31.724 30.300 -0.822 0.000 1.270 168 R HN 0.509 nan 8.270 nan 0.000 0.484 169 E N -0.103 119.856 120.200 -0.403 0.000 2.408 169 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 169 E C -0.276 176.245 176.600 -0.132 0.000 0.935 169 E CA -0.635 55.610 56.400 -0.258 0.000 0.775 169 E CB 2.279 31.852 29.700 -0.212 0.000 1.277 169 E HN 0.969 nan 8.360 nan 0.000 0.455 170 G N 1.418 110.171 108.800 -0.079 0.000 2.552 170 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.265 170 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.265 170 G C -0.559 174.326 174.900 -0.026 0.000 1.234 170 G CA -0.192 44.899 45.100 -0.015 0.000 0.944 170 G HN 0.467 nan 8.290 nan 0.000 0.568 171 R N -1.045 119.468 120.500 0.022 0.000 2.494 171 R HA 0.579 4.919 4.340 -0.000 0.000 0.305 171 R C -0.702 175.476 176.300 -0.203 0.000 0.959 171 R CA -0.601 55.440 56.100 -0.100 0.000 0.864 171 R CB 2.232 32.451 30.300 -0.134 0.000 1.159 171 R HN 0.456 nan 8.270 nan 0.000 0.446 172 V N 3.917 123.679 119.914 -0.254 0.000 2.502 172 V HA 0.179 4.299 4.120 -0.000 0.000 0.261 172 V C -2.135 173.780 176.094 -0.298 0.000 0.996 172 V CA -1.194 60.949 62.300 -0.260 0.000 1.095 172 V CB 0.905 32.618 31.823 -0.184 0.000 1.325 172 V HN 0.717 nan 8.190 nan 0.000 0.574 173 P HA 0.214 nan 4.420 nan 0.000 0.273 173 P C 0.778 177.995 177.300 -0.138 0.000 1.319 173 P CA 0.124 63.083 63.100 -0.236 0.000 0.885 173 P CB 1.246 32.772 31.700 -0.291 0.000 1.015 174 L N 2.358 123.546 121.223 -0.059 0.000 2.395 174 L HA -0.083 4.257 4.340 -0.000 0.000 0.218 174 L C 1.931 178.750 176.870 -0.086 0.000 1.130 174 L CA 0.922 55.697 54.840 -0.108 0.000 0.826 174 L CB -0.822 41.077 42.059 -0.266 0.000 0.941 174 L HN 0.382 nan 8.230 nan 0.000 0.451 175 H N -0.643 118.358 119.070 -0.116 0.000 2.372 175 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 175 H C 1.338 176.627 175.328 -0.065 0.000 1.065 175 H CA 0.915 56.916 56.048 -0.079 0.000 1.364 175 H CB -0.594 29.122 29.762 -0.077 0.000 1.406 175 H HN 0.192 nan 8.280 nan 0.000 0.521 176 T N 0.655 115.243 114.554 0.058 0.000 3.058 176 T HA -0.008 4.342 4.350 -0.000 0.000 0.249 176 T C 0.522 175.228 174.700 0.010 0.000 0.949 176 T CA -0.248 61.858 62.100 0.009 0.000 1.204 176 T CB -0.776 68.069 68.868 -0.039 0.000 0.963 176 T HN 0.262 nan 8.240 nan 0.000 0.634 177 L N 5.056 126.288 121.223 0.014 0.000 2.505 177 L HA 0.219 4.559 4.340 -0.000 0.000 0.275 177 L C 1.319 178.202 176.870 0.022 0.000 1.264 177 L CA 0.084 54.931 54.840 0.011 0.000 1.148 177 L CB -0.594 41.468 42.059 0.005 0.000 1.377 177 L HN 0.951 nan 8.230 nan 0.000 0.442 178 R N 0.929 121.452 120.500 0.038 0.000 1.775 178 R HA 0.049 4.389 4.340 -0.000 0.000 0.034 178 R C 1.493 177.858 176.300 0.107 0.000 0.819 178 R CA 0.250 56.384 56.100 0.056 0.000 3.377 178 R CB -0.870 29.461 30.300 0.051 0.000 0.892 178 R HN 0.217 nan 8.270 nan 0.000 0.564 179 A N 2.108 125.013 122.820 0.141 0.000 2.054 179 A HA -0.223 4.097 4.320 -0.000 0.000 0.223 179 A C 0.731 178.541 177.584 0.378 0.000 1.169 179 A CA 2.016 54.257 52.037 0.340 0.000 0.655 179 A CB -0.951 18.116 19.000 0.111 0.000 0.812 179 A HN 0.696 nan 8.150 nan 0.000 0.462 180 D N -2.032 118.483 120.400 0.193 0.000 3.133 180 D HA -0.135 4.505 4.640 -0.000 0.000 0.239 180 D C -0.602 175.810 176.300 0.185 0.000 1.136 180 D CA 0.662 54.738 54.000 0.128 0.000 0.898 180 D CB -1.589 39.251 40.800 0.066 0.000 0.959 180 D HN 0.497 nan 8.370 nan 0.000 0.415 181 I N 1.719 122.412 120.570 0.205 0.000 2.312 181 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 181 I C 0.596 176.821 176.117 0.181 0.000 1.008 181 I CA -0.889 60.567 61.300 0.260 0.000 1.226 181 I CB 1.179 39.374 38.000 0.325 0.000 1.371 181 I HN 0.217 nan 8.210 nan 0.000 0.468 182 D N 5.869 126.351 120.400 0.137 0.000 2.358 182 D HA 0.039 4.679 4.640 -0.000 0.000 0.258 182 D C -0.669 175.682 176.300 0.085 0.000 1.223 182 D CA 0.342 54.387 54.000 0.075 0.000 0.886 182 D CB 0.489 41.305 40.800 0.028 0.000 1.120 182 D HN 0.272 nan 8.370 nan 0.000 0.482 183 Y N 3.457 123.673 120.300 -0.139 0.000 2.480 183 Y HA 0.522 5.072 4.550 -0.000 0.000 0.323 183 Y C -0.312 175.440 175.900 -0.246 0.000 1.267 183 Y CA -0.690 57.220 58.100 -0.317 0.000 1.336 183 Y CB 0.997 39.159 38.460 -0.496 0.000 1.361 183 Y HN 0.641 nan 8.280 nan 0.000 0.518 184 N N -0.972 116.916 118.700 -1.353 0.000 3.046 184 N HA 0.570 5.310 4.740 -0.000 0.000 0.243 184 N C -2.152 172.706 175.510 -1.087 0.000 1.452 184 N CA -0.813 51.712 53.050 -0.875 0.000 0.882 184 N CB 1.953 40.163 38.487 -0.463 0.000 1.425 184 N HN 0.425 nan 8.380 nan 0.000 0.517 185 T N -0.089 114.167 114.554 -0.497 0.000 3.705 185 T HA 0.559 4.909 4.350 -0.000 0.000 0.342 185 T C -1.685 172.926 174.700 -0.148 0.000 1.043 185 T CA -0.761 61.160 62.100 -0.298 0.000 1.071 185 T CB 0.521 69.300 68.868 -0.149 0.000 1.124 185 T HN 0.822 nan 8.240 nan 0.000 0.467 186 S N 2.040 117.672 115.700 -0.113 0.000 2.552 186 S HA 0.723 5.193 4.470 -0.000 0.000 0.314 186 S C -0.289 174.288 174.600 -0.038 0.000 1.099 186 S CA -0.938 57.224 58.200 -0.063 0.000 1.070 186 S CB 2.027 65.195 63.200 -0.054 0.000 0.998 186 S HN 0.601 nan 8.310 nan 0.000 0.474 187 E N 2.315 122.503 120.200 -0.019 0.000 2.585 187 E HA 0.624 4.974 4.350 -0.000 0.000 0.256 187 E C -0.336 176.271 176.600 0.012 0.000 1.383 187 E CA 0.096 56.494 56.400 -0.003 0.000 1.029 187 E CB 0.665 30.367 29.700 0.004 0.000 1.044 187 E HN 1.126 nan 8.360 nan 0.000 0.595 188 A N 2.103 124.939 122.820 0.027 0.000 2.562 188 A HA 0.213 4.533 4.320 -0.000 0.000 0.297 188 A C -1.332 176.259 177.584 0.011 0.000 1.100 188 A CA -0.761 51.292 52.037 0.027 0.000 0.914 188 A CB -0.116 18.861 19.000 -0.038 0.000 1.490 188 A HN 0.679 nan 8.150 nan 0.000 0.391 189 H N 0.674 119.698 119.070 -0.076 0.000 2.764 189 H HA 0.723 5.279 4.556 -0.000 0.000 0.341 189 H C -0.609 174.625 175.328 -0.157 0.000 1.072 189 H CA 0.500 56.490 56.048 -0.096 0.000 1.444 189 H CB 0.556 30.274 29.762 -0.074 0.000 1.458 189 H HN 0.336 nan 8.280 nan 0.000 0.572 190 T N 2.370 116.738 114.554 -0.310 0.000 2.868 190 T HA 0.129 4.479 4.350 -0.000 0.000 0.306 190 T C 1.104 175.558 174.700 -0.409 0.000 1.224 190 T CA -0.418 61.363 62.100 -0.532 0.000 1.012 190 T CB 1.601 69.914 68.868 -0.925 0.000 1.221 190 T HN 0.644 nan 8.240 nan 0.000 0.499 191 T N 1.074 115.391 114.554 -0.396 0.000 2.833 191 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 191 T C 1.626 176.264 174.700 -0.103 0.000 1.054 191 T CA 1.783 63.770 62.100 -0.187 0.000 1.135 191 T CB -0.409 68.394 68.868 -0.108 0.000 0.869 191 T HN 0.769 nan 8.240 nan 0.000 0.466 192 Y N 0.526 120.814 120.300 -0.020 0.000 2.497 192 Y HA 0.588 5.138 4.550 -0.000 0.000 0.265 192 Y C 0.894 176.788 175.900 -0.011 0.000 1.111 192 Y CA -0.627 57.465 58.100 -0.013 0.000 1.288 192 Y CB -0.190 38.262 38.460 -0.014 0.000 1.082 192 Y HN 0.195 nan 8.280 nan 0.000 0.536 193 G N -0.347 108.494 108.800 0.069 0.000 2.356 193 G HA2 0.315 4.275 3.960 -0.000 0.000 0.300 193 G HA3 0.315 4.275 3.960 -0.000 0.000 0.300 193 G C -1.837 173.084 174.900 0.035 0.000 1.331 193 G CA -0.558 44.610 45.100 0.113 0.000 0.905 193 G HN 0.128 nan 8.290 nan 0.000 0.587 194 V N 1.174 121.120 119.914 0.054 0.000 2.904 194 V HA 0.757 4.877 4.120 -0.000 0.000 0.305 194 V C 0.343 176.470 176.094 0.055 0.000 1.067 194 V CA -0.579 61.740 62.300 0.032 0.000 1.044 194 V CB 1.637 33.477 31.823 0.028 0.000 1.050 194 V HN 0.900 nan 8.190 nan 0.000 0.475 195 I N 1.805 122.390 120.570 0.024 0.000 2.649 195 I HA 0.594 4.764 4.170 -0.000 0.000 0.289 195 I C -0.054 176.049 176.117 -0.024 0.000 1.222 195 I CA -0.052 61.252 61.300 0.007 0.000 1.046 195 I CB 1.536 39.540 38.000 0.007 0.000 1.272 195 I HN 0.734 nan 8.210 nan 0.000 0.425 196 G N 6.530 115.317 108.800 -0.020 0.000 2.377 196 G HA2 0.558 4.518 3.960 -0.000 0.000 0.299 196 G HA3 0.558 4.518 3.960 -0.000 0.000 0.299 196 G C -1.085 173.786 174.900 -0.048 0.000 1.150 196 G CA -0.320 44.769 45.100 -0.018 0.000 0.847 196 G HN 0.424 nan 8.290 nan 0.000 0.501 197 V N 2.694 122.576 119.914 -0.054 0.000 2.407 197 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 197 V C -0.135 175.919 176.094 -0.067 0.000 1.018 197 V CA -0.788 61.475 62.300 -0.061 0.000 0.842 197 V CB 1.273 33.058 31.823 -0.064 0.000 0.996 197 V HN 0.704 nan 8.190 nan 0.000 0.426 198 K N 3.887 124.282 120.400 -0.009 0.000 2.292 198 K HA 0.849 5.169 4.320 -0.000 0.000 0.257 198 K C -1.354 175.206 176.600 -0.068 0.000 0.940 198 K CA -0.702 55.527 56.287 -0.097 0.000 0.811 198 K CB 2.658 35.240 32.500 0.136 0.000 1.120 198 K HN 0.428 nan 8.250 nan 0.000 0.428 199 V N 2.371 122.088 119.914 -0.329 0.000 2.760 199 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 199 V C -1.550 174.383 176.094 -0.269 0.000 1.077 199 V CA -1.015 61.207 62.300 -0.129 0.000 0.910 199 V CB 1.437 33.223 31.823 -0.062 0.000 1.008 199 V HN 0.703 nan 8.190 nan 0.000 0.424 200 W N 4.179 125.531 121.300 0.087 0.000 2.656 200 W HA 0.808 5.468 4.660 -0.000 0.000 0.327 200 W C -0.551 176.015 176.519 0.079 0.000 1.041 200 W CA -0.686 56.733 57.345 0.124 0.000 1.229 200 W CB 1.313 30.852 29.460 0.130 0.000 1.397 200 W HN 0.284 nan 8.180 nan 0.000 0.479 201 I N 4.216 124.953 120.570 0.278 0.000 2.466 201 I HA 0.175 4.345 4.170 -0.000 0.000 0.279 201 I C -0.989 175.264 176.117 0.226 0.000 1.033 201 I CA -0.941 60.472 61.300 0.189 0.000 1.123 201 I CB 0.747 38.799 38.000 0.087 0.000 1.237 201 I HN 0.221 nan 8.210 nan 0.000 0.460 202 F N 7.691 127.687 119.950 0.076 0.000 2.421 202 F HA 0.487 5.014 4.527 0.000 0.000 0.358 202 F C -0.100 175.715 175.800 0.025 0.000 1.115 202 F CA -0.571 57.460 58.000 0.051 0.000 1.160 202 F CB 0.588 39.609 39.000 0.035 0.000 1.123 202 F HN 0.248 nan 8.300 nan 0.000 0.508 203 K N 5.111 125.214 120.400 -0.494 0.000 2.535 203 K HA 0.614 4.934 4.320 -0.000 0.000 0.253 203 K C -0.294 175.960 176.600 -0.577 0.000 0.953 203 K CA 0.135 56.125 56.287 -0.495 0.000 0.863 203 K CB 1.028 33.404 32.500 -0.208 0.000 1.111 203 K HN 1.039 nan 8.250 nan 0.000 0.431 204 G N 2.688 111.082 108.800 -0.676 0.000 2.801 204 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 204 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 204 G C 0.156 174.854 174.900 -0.336 0.000 1.507 204 G CA 0.123 44.982 45.100 -0.401 0.000 0.980 204 G HN 0.614 nan 8.290 nan 0.000 0.589 205 E N -0.048 120.123 120.200 -0.050 0.000 2.140 205 E HA 0.224 4.574 4.350 -0.000 0.000 0.191 205 E C 1.476 178.134 176.600 0.097 0.000 0.973 205 E CA 0.896 57.395 56.400 0.165 0.000 0.829 205 E CB 0.015 29.819 29.700 0.173 0.000 0.781 205 E HN 0.598 nan 8.360 nan 0.000 0.466 206 I N 0.000 120.590 120.570 0.034 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.315 61.300 0.025 0.000 1.566 206 I CB 0.000 38.010 38.000 0.017 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494