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 3djc_1_J DATA FIRST_RESID 1 DATA SEQUENCE LILCIDVGNS HIYGGVFDGD EIKLRFRHTS KVSTSDELGI FLKSVLRENN DATA SEQUENCE CSPETIRKIA ICSVVPQVDY SLRSACVKYF SIDPFLLQAG VKTGLNIKYR DATA SEQUENCE NPVEVGADRI ANAIAATHSF PNQNIIVIDF GTATTFCAIS HKKAYLGGAI DATA SEQUENCE LPGLRLSADA LSKNTXXXXX VEIIKTESVV GRSTIESIQS GVYYGVLGAC DATA SEQUENCE KELIQRIHHE AFNGDQILIL ATGGFASLFD KQGLYDHLVP DLVLQGIRLA DATA SEQUENCE AMMNT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.902 176.870 0.054 0.000 1.165 1 L CA 0.000 54.872 54.840 0.053 0.000 0.813 1 L CB 0.000 42.091 42.059 0.054 0.000 0.961 2 I N 2.824 123.441 120.570 0.079 0.000 2.582 2 I HA 0.529 4.698 4.170 -0.001 0.000 0.292 2 I C -1.712 174.469 176.117 0.107 0.000 1.066 2 I CA -0.800 60.537 61.300 0.062 0.000 1.053 2 I CB 2.191 40.195 38.000 0.007 0.000 1.241 2 I HN 0.592 nan 8.210 nan 0.000 0.421 3 L N 8.254 129.512 121.223 0.058 0.000 2.287 3 L HA 0.502 4.841 4.340 -0.001 0.000 0.287 3 L C -0.969 175.926 176.870 0.042 0.000 1.022 3 L CA -0.062 54.813 54.840 0.059 0.000 0.814 3 L CB 0.736 42.794 42.059 -0.000 0.000 1.217 3 L HN 0.595 nan 8.230 nan 0.000 0.420 4 C N 5.994 125.333 119.300 0.064 0.000 2.303 4 C HA 0.614 5.073 4.460 -0.001 0.000 0.326 4 C C 0.164 175.116 174.990 -0.062 0.000 1.285 4 C CA -1.013 58.019 59.018 0.024 0.000 1.675 4 C CB -0.035 27.750 27.740 0.075 0.000 2.289 4 C HN 0.669 nan 8.230 nan 0.000 0.512 5 I N 2.711 123.251 120.570 -0.049 0.000 2.410 5 I HA 0.250 4.420 4.170 -0.001 0.000 0.286 5 I C -0.659 175.436 176.117 -0.037 0.000 1.009 5 I CA 0.158 61.416 61.300 -0.070 0.000 1.111 5 I CB 1.283 39.273 38.000 -0.017 0.000 1.262 5 I HN 0.605 nan 8.210 nan 0.000 0.443 6 D N 6.742 127.120 120.400 -0.036 0.000 2.373 6 D HA 0.313 4.952 4.640 -0.001 0.000 0.227 6 D C -0.819 175.520 176.300 0.065 0.000 1.091 6 D CA -0.245 53.774 54.000 0.031 0.000 0.840 6 D CB 1.354 42.206 40.800 0.087 0.000 1.060 6 D HN 0.096 nan 8.370 nan 0.000 0.502 7 V N 4.259 124.201 119.914 0.048 0.000 2.385 7 V HA 0.657 4.776 4.120 -0.001 0.000 0.269 7 V C 1.257 177.385 176.094 0.057 0.000 1.043 7 V CA -0.283 62.052 62.300 0.059 0.000 0.906 7 V CB 0.899 32.745 31.823 0.038 0.000 0.995 7 V HN 0.637 nan 8.190 nan 0.000 0.467 8 G N 3.214 112.058 108.800 0.074 0.000 2.753 8 G HA2 0.292 4.252 3.960 -0.001 0.000 0.285 8 G HA3 0.292 4.252 3.960 -0.001 0.000 0.285 8 G C 0.326 175.244 174.900 0.029 0.000 1.344 8 G CA -0.614 44.519 45.100 0.054 0.000 1.050 8 G HN 0.629 nan 8.290 nan 0.000 0.532 9 N N -1.123 117.583 118.700 0.010 0.000 2.424 9 N HA 0.089 4.828 4.740 -0.001 0.000 0.178 9 N C 1.698 177.182 175.510 -0.044 0.000 1.060 9 N CA 0.632 53.677 53.050 -0.007 0.000 0.901 9 N CB 0.597 39.082 38.487 -0.004 0.000 0.979 9 N HN 0.270 nan 8.380 nan 0.000 0.451 10 S N -1.272 114.373 115.700 -0.091 0.000 2.807 10 S HA 0.197 4.666 4.470 -0.001 0.000 0.247 10 S C -0.371 174.053 174.600 -0.294 0.000 1.078 10 S CA 0.006 58.056 58.200 -0.251 0.000 0.867 10 S CB 0.364 63.331 63.200 -0.389 0.000 0.797 10 S HN 0.217 nan 8.310 nan 0.000 0.515 11 H N 0.036 119.121 119.070 0.025 0.000 2.637 11 H HA 0.474 5.029 4.556 -0.001 0.000 0.363 11 H C -0.913 174.460 175.328 0.074 0.000 1.131 11 H CA -0.763 55.305 56.048 0.033 0.000 1.183 11 H CB 0.951 30.723 29.762 0.017 0.000 1.637 11 H HN 0.125 nan 8.280 nan 0.000 0.531 12 I N 3.303 124.023 120.570 0.251 0.000 2.291 12 I HA -0.020 4.150 4.170 -0.001 0.000 0.292 12 I C -0.520 175.722 176.117 0.208 0.000 1.064 12 I CA -0.374 61.047 61.300 0.202 0.000 1.269 12 I CB 0.083 38.202 38.000 0.199 0.000 1.418 12 I HN 0.340 nan 8.210 nan 0.000 0.485 13 Y N 6.858 127.146 120.300 -0.020 0.000 2.434 13 Y HA 0.636 5.185 4.550 -0.002 0.000 0.341 13 Y C 0.368 176.088 175.900 -0.299 0.000 0.965 13 Y CA -1.124 56.893 58.100 -0.137 0.000 1.205 13 Y CB 0.911 39.333 38.460 -0.063 0.000 1.121 13 Y HN 0.508 nan 8.280 nan 0.000 0.507 14 G N 2.188 110.420 108.800 -0.947 0.000 2.491 14 G HA2 0.640 4.600 3.960 -0.001 0.000 0.327 14 G HA3 0.640 4.600 3.960 -0.001 0.000 0.327 14 G C -0.839 173.374 174.900 -1.145 0.000 1.189 14 G CA -0.597 43.754 45.100 -1.249 0.000 0.956 14 G HN 1.021 nan 8.290 nan 0.000 0.491 15 G N -1.821 106.623 108.800 -0.592 0.000 2.768 15 G HA2 0.552 4.511 3.960 -0.001 0.000 0.297 15 G HA3 0.552 4.511 3.960 -0.001 0.000 0.297 15 G C -1.704 173.127 174.900 -0.116 0.000 1.430 15 G CA -0.319 44.561 45.100 -0.367 0.000 1.030 15 G HN 1.299 nan 8.290 nan 0.000 0.553 16 V N 2.582 122.433 119.914 -0.105 0.000 2.347 16 V HA 0.783 4.902 4.120 -0.001 0.000 0.280 16 V C -1.140 174.886 176.094 -0.113 0.000 1.021 16 V CA -0.936 61.359 62.300 -0.008 0.000 0.847 16 V CB 0.395 32.245 31.823 0.046 0.000 0.990 16 V HN 0.466 nan 8.190 nan 0.000 0.444 17 F N 4.731 124.663 119.950 -0.030 0.000 2.410 17 F HA 0.457 4.983 4.527 -0.001 0.000 0.349 17 F C 0.421 176.209 175.800 -0.019 0.000 1.117 17 F CA -0.464 57.518 58.000 -0.029 0.000 1.104 17 F CB 1.478 40.452 39.000 -0.042 0.000 1.122 17 F HN 0.516 nan 8.300 nan 0.000 0.483 18 D N 2.744 123.222 120.400 0.130 0.000 2.493 18 D HA 0.452 5.092 4.640 -0.001 0.000 0.235 18 D C 0.678 177.032 176.300 0.090 0.000 1.117 18 D CA 0.834 54.885 54.000 0.086 0.000 0.930 18 D CB 0.186 41.010 40.800 0.041 0.000 1.010 18 D HN 0.739 nan 8.370 nan 0.000 0.514 19 G N 4.205 113.060 108.800 0.092 0.000 3.031 19 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.289 19 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.289 19 G C 0.850 175.809 174.900 0.098 0.000 1.393 19 G CA 0.374 45.512 45.100 0.063 0.000 1.010 19 G HN 0.512 nan 8.290 nan 0.000 0.579 20 D N 1.826 122.293 120.400 0.113 0.000 2.380 20 D HA 0.216 4.855 4.640 -0.001 0.000 0.212 20 D C 1.099 177.559 176.300 0.267 0.000 1.021 20 D CA 1.212 55.299 54.000 0.144 0.000 0.884 20 D CB 0.115 40.962 40.800 0.078 0.000 1.001 20 D HN 0.746 nan 8.370 nan 0.000 0.506 21 E N 0.535 120.842 120.200 0.178 0.000 2.204 21 E HA 0.320 4.670 4.350 -0.001 0.000 0.276 21 E C -0.222 176.317 176.600 -0.101 0.000 0.974 21 E CA -0.741 55.697 56.400 0.064 0.000 0.815 21 E CB 2.002 31.712 29.700 0.017 0.000 1.119 21 E HN 0.080 nan 8.360 nan 0.000 0.393 22 I N 3.110 123.478 120.570 -0.337 0.000 2.452 22 I HA 0.019 4.188 4.170 -0.001 0.000 0.287 22 I C 1.180 177.151 176.117 -0.243 0.000 1.079 22 I CA -0.219 60.758 61.300 -0.538 0.000 1.387 22 I CB 0.601 38.228 38.000 -0.622 0.000 1.404 22 I HN 0.575 nan 8.210 nan 0.000 0.522 23 K N 4.933 125.222 120.400 -0.186 0.000 2.211 23 K HA 0.157 4.476 4.320 -0.001 0.000 0.201 23 K C -0.079 176.476 176.600 -0.075 0.000 1.052 23 K CA 0.759 56.990 56.287 -0.092 0.000 0.973 23 K CB 0.353 32.823 32.500 -0.050 0.000 0.766 23 K HN 0.483 nan 8.250 nan 0.000 0.466 24 L N 0.550 121.719 121.223 -0.090 0.000 2.513 24 L HA 0.315 4.654 4.340 -0.001 0.000 0.261 24 L C -1.678 175.166 176.870 -0.044 0.000 0.945 24 L CA -0.722 54.099 54.840 -0.031 0.000 0.848 24 L CB 1.757 43.829 42.059 0.021 0.000 1.334 24 L HN -0.057 nan 8.230 nan 0.000 0.407 25 R N 3.111 123.605 120.500 -0.010 0.000 2.778 25 R HA 0.786 5.125 4.340 -0.001 0.000 0.277 25 R C -1.618 174.767 176.300 0.141 0.000 0.977 25 R CA -0.394 55.676 56.100 -0.050 0.000 0.950 25 R CB 1.705 31.968 30.300 -0.062 0.000 1.165 25 R HN 0.719 nan 8.270 nan 0.000 0.474 26 F N -1.049 118.932 119.950 0.051 0.000 2.692 26 F HA 0.753 5.279 4.527 -0.002 0.000 0.320 26 F C -1.164 174.794 175.800 0.263 0.000 1.123 26 F CA -1.409 56.671 58.000 0.134 0.000 0.961 26 F CB 1.812 40.856 39.000 0.073 0.000 1.383 26 F HN 0.593 nan 8.300 nan 0.000 0.483 27 R N 0.737 121.556 120.500 0.532 0.000 2.548 27 R HA 0.402 4.742 4.340 -0.001 0.000 0.280 27 R C -2.211 174.328 176.300 0.398 0.000 1.061 27 R CA -0.844 55.460 56.100 0.340 0.000 0.915 27 R CB 1.738 32.066 30.300 0.048 0.000 1.210 27 R HN 0.995 nan 8.270 nan 0.000 0.442 28 H N 0.389 119.545 119.070 0.143 0.000 2.690 28 H HA 0.370 4.924 4.556 -0.002 0.000 0.368 28 H C -0.804 174.526 175.328 0.003 0.000 1.150 28 H CA -0.294 55.674 56.048 -0.132 0.000 1.174 28 H CB 1.788 31.245 29.762 -0.508 0.000 1.684 28 H HN 0.586 nan 8.280 nan 0.000 0.538 29 T N 1.432 115.727 114.554 -0.433 0.000 2.832 29 T HA 0.223 4.573 4.350 -0.001 0.000 0.296 29 T C 0.137 174.796 174.700 -0.068 0.000 0.968 29 T CA -0.556 61.498 62.100 -0.077 0.000 1.107 29 T CB 0.367 69.175 68.868 -0.100 0.000 0.916 29 T HN 0.635 nan 8.240 nan 0.000 0.517 30 S N 3.975 119.704 115.700 0.048 0.000 2.519 30 S HA 0.252 4.721 4.470 -0.001 0.000 0.320 30 S C -0.037 174.575 174.600 0.020 0.000 1.179 30 S CA -0.616 57.617 58.200 0.054 0.000 1.173 30 S CB -0.256 62.969 63.200 0.042 0.000 1.224 30 S HN 0.696 nan 8.310 nan 0.000 0.542 31 K N 1.449 121.872 120.400 0.037 0.000 2.349 31 K HA 0.432 4.752 4.320 -0.001 0.000 0.243 31 K C -0.741 175.884 176.600 0.042 0.000 1.058 31 K CA -1.006 55.295 56.287 0.022 0.000 0.871 31 K CB 1.937 34.438 32.500 0.002 0.000 1.337 31 K HN 0.464 nan 8.250 nan 0.000 0.469 32 V N 1.828 121.763 119.914 0.034 0.000 2.421 32 V HA 0.208 4.327 4.120 -0.001 0.000 0.271 32 V C -0.770 175.353 176.094 0.049 0.000 1.031 32 V CA 0.782 63.106 62.300 0.040 0.000 1.032 32 V CB 0.038 31.880 31.823 0.032 0.000 1.009 32 V HN 0.634 nan 8.190 nan 0.000 0.477 33 S N 4.069 119.801 115.700 0.054 0.000 2.564 33 S HA 0.696 5.166 4.470 -0.001 0.000 0.274 33 S C -0.171 174.453 174.600 0.041 0.000 1.124 33 S CA -0.241 57.989 58.200 0.050 0.000 0.869 33 S CB 2.265 65.499 63.200 0.057 0.000 1.105 33 S HN 1.060 nan 8.310 nan 0.000 0.472 34 T N -0.814 113.760 114.554 0.033 0.000 2.897 34 T HA 0.413 4.762 4.350 -0.001 0.000 0.278 34 T C 1.563 176.272 174.700 0.016 0.000 0.981 34 T CA -0.022 62.101 62.100 0.039 0.000 0.973 34 T CB 0.876 69.774 68.868 0.050 0.000 1.092 34 T HN 0.574 nan 8.240 nan 0.000 0.543 35 S N 0.028 115.746 115.700 0.031 0.000 2.399 35 S HA -0.150 4.320 4.470 -0.001 0.000 0.231 35 S C 1.266 175.890 174.600 0.040 0.000 1.022 35 S CA 1.098 59.325 58.200 0.044 0.000 0.983 35 S CB -0.701 62.547 63.200 0.081 0.000 0.803 35 S HN 0.741 nan 8.310 nan 0.000 0.480 36 D N 1.666 122.110 120.400 0.073 0.000 2.123 36 D HA -0.041 4.598 4.640 -0.001 0.000 0.200 36 D C 2.036 178.272 176.300 -0.107 0.000 0.976 36 D CA 1.195 55.213 54.000 0.031 0.000 0.831 36 D CB -0.342 40.540 40.800 0.136 0.000 0.974 36 D HN 0.606 nan 8.370 nan 0.000 0.469 37 E N 0.481 120.656 120.200 -0.041 0.000 2.077 37 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 37 E C 2.376 178.931 176.600 -0.074 0.000 0.989 37 E CA 0.475 56.855 56.400 -0.033 0.000 0.800 37 E CB 0.025 29.729 29.700 0.006 0.000 0.746 37 E HN 0.212 nan 8.360 nan 0.000 0.452 38 L N -0.170 120.984 121.223 -0.116 0.000 2.095 38 L HA -0.028 4.311 4.340 -0.001 0.000 0.204 38 L C 2.527 179.339 176.870 -0.096 0.000 1.080 38 L CA 1.008 55.764 54.840 -0.139 0.000 0.759 38 L CB -0.418 41.563 42.059 -0.131 0.000 0.914 38 L HN 0.219 nan 8.230 nan 0.000 0.439 39 G N 0.052 108.686 108.800 -0.277 0.000 2.432 39 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.219 39 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.219 39 G C 1.487 176.045 174.900 -0.569 0.000 1.135 39 G CA 0.329 45.108 45.100 -0.534 0.000 0.767 39 G HN 0.115 nan 8.290 nan 0.000 0.550 40 I N 0.365 120.639 120.570 -0.493 0.000 2.163 40 I HA -0.036 4.133 4.170 -0.001 0.000 0.240 40 I C 2.402 178.451 176.117 -0.113 0.000 1.081 40 I CA 0.390 61.542 61.300 -0.246 0.000 1.353 40 I CB -1.334 36.585 38.000 -0.134 0.000 1.054 40 I HN 0.246 nan 8.210 nan 0.000 0.407 41 F N 1.492 121.330 119.950 -0.187 0.000 2.120 41 F HA -0.242 4.285 4.527 0.001 0.000 0.300 41 F C 2.316 178.001 175.800 -0.192 0.000 1.095 41 F CA 1.720 59.624 58.000 -0.159 0.000 1.249 41 F CB -0.342 38.546 39.000 -0.186 0.000 0.995 41 F HN -0.048 nan 8.300 nan 0.000 0.480 42 L N 0.197 121.320 121.223 -0.167 0.000 2.027 42 L HA -0.194 4.145 4.340 -0.001 0.000 0.206 42 L C 2.485 179.277 176.870 -0.130 0.000 1.074 42 L CA 1.629 56.342 54.840 -0.212 0.000 0.745 42 L CB -0.686 41.444 42.059 0.118 0.000 0.898 42 L HN 0.012 nan 8.230 nan 0.000 0.433 43 K N -0.553 119.833 120.400 -0.024 0.000 2.209 43 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 43 K C 2.175 178.669 176.600 -0.178 0.000 1.048 43 K CA 1.382 57.600 56.287 -0.115 0.000 0.940 43 K CB -0.027 32.345 32.500 -0.215 0.000 0.729 43 K HN 0.188 nan 8.250 nan 0.000 0.451 44 S N 0.266 115.822 115.700 -0.240 0.000 2.406 44 S HA -0.057 4.413 4.470 -0.001 0.000 0.224 44 S C 1.890 176.297 174.600 -0.321 0.000 1.030 44 S CA 0.455 58.512 58.200 -0.237 0.000 0.958 44 S CB 0.137 63.223 63.200 -0.191 0.000 0.811 44 S HN 0.106 nan 8.310 nan 0.000 0.489 45 V N 2.033 121.615 119.914 -0.554 0.000 2.548 45 V HA -0.015 4.104 4.120 -0.001 0.000 0.249 45 V C 1.787 177.638 176.094 -0.406 0.000 1.055 45 V CA 1.290 63.221 62.300 -0.614 0.000 1.065 45 V CB -0.381 30.747 31.823 -1.157 0.000 0.681 45 V HN 0.417 nan 8.190 nan 0.000 0.462 46 L N -0.526 120.489 121.223 -0.347 0.000 2.044 46 L HA -0.095 4.244 4.340 -0.001 0.000 0.205 46 L C 2.727 179.526 176.870 -0.117 0.000 1.075 46 L CA 1.945 56.675 54.840 -0.182 0.000 0.747 46 L CB -0.630 41.375 42.059 -0.090 0.000 0.903 46 L HN 0.197 nan 8.230 nan 0.000 0.435 47 R N 0.056 120.484 120.500 -0.119 0.000 2.081 47 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 47 R C 2.067 178.319 176.300 -0.079 0.000 1.131 47 R CA 1.201 57.249 56.100 -0.086 0.000 0.960 47 R CB 0.044 30.291 30.300 -0.088 0.000 0.856 47 R HN 0.252 nan 8.270 nan 0.000 0.436 48 E N 0.196 120.337 120.200 -0.099 0.000 2.409 48 E HA -0.078 4.271 4.350 -0.001 0.000 0.198 48 E C 0.126 176.689 176.600 -0.062 0.000 1.024 48 E CA 0.611 56.965 56.400 -0.078 0.000 0.861 48 E CB -0.006 29.641 29.700 -0.088 0.000 0.788 48 E HN 0.313 nan 8.360 nan 0.000 0.521 49 N N 1.010 119.669 118.700 -0.067 0.000 2.535 49 N HA 0.069 4.808 4.740 -0.001 0.000 0.294 49 N C -0.866 174.624 175.510 -0.034 0.000 1.408 49 N CA -0.132 52.892 53.050 -0.043 0.000 0.927 49 N CB 0.151 38.615 38.487 -0.038 0.000 1.276 49 N HN 0.045 nan 8.380 nan 0.000 0.505 50 N N 0.294 118.974 118.700 -0.033 0.000 2.705 50 N HA -0.203 4.536 4.740 -0.001 0.000 0.255 50 N C -1.013 174.485 175.510 -0.020 0.000 1.008 50 N CA 0.507 53.542 53.050 -0.025 0.000 0.742 50 N CB -1.068 37.408 38.487 -0.018 0.000 0.906 50 N HN 0.354 nan 8.380 nan 0.000 0.541 51 C N 0.830 120.115 119.300 -0.024 0.000 3.027 51 C HA 0.433 4.893 4.460 -0.001 0.000 0.350 51 C C 0.331 175.314 174.990 -0.012 0.000 1.042 51 C CA -0.688 58.323 59.018 -0.012 0.000 1.350 51 C CB 0.433 28.169 27.740 -0.006 0.000 1.809 51 C HN 0.452 nan 8.230 nan 0.000 0.513 52 S N 5.717 121.412 115.700 -0.008 0.000 2.549 52 S HA 0.260 4.729 4.470 -0.001 0.000 0.286 52 S C -0.799 173.809 174.600 0.012 0.000 1.314 52 S CA -0.519 57.673 58.200 -0.013 0.000 1.062 52 S CB 1.072 64.263 63.200 -0.015 0.000 0.865 52 S HN 0.786 nan 8.310 nan 0.000 0.498 53 P HA -0.051 nan 4.420 nan 0.000 0.225 53 P C 0.470 177.796 177.300 0.044 0.000 1.148 53 P CA 0.841 63.971 63.100 0.050 0.000 0.779 53 P CB 0.179 31.786 31.700 -0.156 0.000 0.780 54 E N -0.226 119.971 120.200 -0.006 0.000 2.208 54 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 54 E C 2.008 178.629 176.600 0.036 0.000 0.988 54 E CA 1.673 58.074 56.400 0.003 0.000 0.828 54 E CB -1.003 28.685 29.700 -0.020 0.000 0.763 54 E HN 0.405 nan 8.360 nan 0.000 0.478 55 T N -1.024 113.555 114.554 0.042 0.000 3.023 55 T HA 0.029 4.378 4.350 -0.001 0.000 0.266 55 T C 0.921 175.660 174.700 0.064 0.000 1.093 55 T CA 0.052 62.178 62.100 0.043 0.000 1.129 55 T CB 0.006 68.892 68.868 0.031 0.000 0.899 55 T HN -0.095 nan 8.240 nan 0.000 0.491 56 I N 2.592 123.223 120.570 0.103 0.000 2.517 56 I HA 0.276 4.445 4.170 -0.001 0.000 0.285 56 I C 1.194 177.384 176.117 0.121 0.000 1.106 56 I CA 0.181 61.553 61.300 0.120 0.000 1.402 56 I CB 0.659 38.761 38.000 0.171 0.000 1.399 56 I HN 0.291 nan 8.210 nan 0.000 0.535 57 R N 4.000 124.547 120.500 0.078 0.000 2.419 57 R HA 0.252 4.592 4.340 -0.001 0.000 0.235 57 R C -0.046 176.283 176.300 0.049 0.000 0.899 57 R CA -0.022 56.117 56.100 0.065 0.000 1.048 57 R CB 0.848 31.173 30.300 0.042 0.000 1.182 57 R HN 0.487 nan 8.270 nan 0.000 0.544 58 K N 1.084 121.505 120.400 0.035 0.000 2.427 58 K HA 0.499 4.818 4.320 -0.001 0.000 0.252 58 K C -1.191 175.411 176.600 0.003 0.000 0.931 58 K CA -0.475 55.822 56.287 0.017 0.000 0.793 58 K CB 2.758 35.257 32.500 -0.002 0.000 1.211 58 K HN -0.130 nan 8.250 nan 0.000 0.426 59 I N 1.944 122.514 120.570 0.001 0.000 2.498 59 I HA 0.478 4.648 4.170 -0.001 0.000 0.290 59 I C -0.798 175.344 176.117 0.042 0.000 1.032 59 I CA -0.784 60.505 61.300 -0.019 0.000 1.073 59 I CB 2.097 40.043 38.000 -0.091 0.000 1.251 59 I HN 0.630 nan 8.210 nan 0.000 0.426 60 A N 7.402 130.257 122.820 0.057 0.000 2.355 60 A HA 0.905 5.225 4.320 -0.001 0.000 0.317 60 A C -0.889 176.733 177.584 0.063 0.000 1.094 60 A CA -0.460 51.664 52.037 0.146 0.000 0.764 60 A CB 1.061 20.189 19.000 0.213 0.000 1.230 60 A HN 0.660 nan 8.150 nan 0.000 0.448 61 I N 2.003 122.585 120.570 0.019 0.000 2.439 61 I HA 0.320 4.489 4.170 -0.001 0.000 0.285 61 I C -0.338 175.733 176.117 -0.077 0.000 1.021 61 I CA -0.455 60.824 61.300 -0.035 0.000 1.091 61 I CB 1.725 39.695 38.000 -0.049 0.000 1.242 61 I HN 0.756 nan 8.210 nan 0.000 0.439 62 C N 5.072 124.347 119.300 -0.041 0.000 2.341 62 C HA 0.842 5.301 4.460 -0.001 0.000 0.338 62 C C 0.048 175.019 174.990 -0.032 0.000 1.257 62 C CA -0.080 58.908 59.018 -0.050 0.000 1.883 62 C CB 0.849 28.576 27.740 -0.022 0.000 2.334 62 C HN 0.840 nan 8.230 nan 0.000 0.524 63 S N 3.365 119.040 115.700 -0.041 0.000 2.575 63 S HA 0.552 5.022 4.470 -0.001 0.000 0.278 63 S C -0.289 174.298 174.600 -0.021 0.000 1.139 63 S CA -0.347 57.841 58.200 -0.021 0.000 0.954 63 S CB 1.923 65.111 63.200 -0.021 0.000 1.054 63 S HN 1.275 nan 8.310 nan 0.000 0.483 64 V N 4.503 124.414 119.914 -0.005 0.000 3.661 64 V HA 0.417 4.536 4.120 -0.001 0.000 0.271 64 V C -0.387 175.708 176.094 0.002 0.000 1.315 64 V CA 0.557 62.853 62.300 -0.006 0.000 1.072 64 V CB 0.886 32.709 31.823 -0.001 0.000 0.830 64 V HN 0.699 nan 8.190 nan 0.000 0.443 65 V N 2.965 122.885 119.914 0.009 0.000 2.293 65 V HA 0.351 4.470 4.120 -0.001 0.000 0.275 65 V C -1.672 174.431 176.094 0.016 0.000 1.021 65 V CA -1.054 61.254 62.300 0.014 0.000 0.815 65 V CB 1.145 32.981 31.823 0.020 0.000 1.025 65 V HN 0.334 nan 8.190 nan 0.000 0.448 66 P HA -0.002 nan 4.420 nan 0.000 0.242 66 P C 1.085 178.404 177.300 0.032 0.000 1.197 66 P CA 0.667 63.777 63.100 0.017 0.000 0.765 66 P CB 0.312 32.017 31.700 0.009 0.000 0.936 67 Q N -1.113 118.707 119.800 0.033 0.000 2.354 67 Q HA 0.016 4.355 4.340 -0.001 0.000 0.203 67 Q C 1.700 177.735 176.000 0.059 0.000 0.933 67 Q CA 0.655 56.484 55.803 0.044 0.000 0.901 67 Q CB -0.172 28.586 28.738 0.034 0.000 1.007 67 Q HN 0.107 nan 8.270 nan 0.000 0.495 68 V N 1.022 120.966 119.914 0.049 0.000 2.871 68 V HA -0.172 3.947 4.120 -0.001 0.000 0.256 68 V C 1.230 177.354 176.094 0.050 0.000 1.082 68 V CA 1.278 63.607 62.300 0.049 0.000 1.105 68 V CB -0.307 31.541 31.823 0.043 0.000 0.713 68 V HN 0.272 nan 8.190 nan 0.000 0.473 69 D N -0.102 120.331 120.400 0.056 0.000 2.103 69 D HA -0.246 4.393 4.640 -0.001 0.000 0.190 69 D C 1.929 178.279 176.300 0.083 0.000 0.997 69 D CA 1.906 55.939 54.000 0.055 0.000 0.833 69 D CB -0.313 40.520 40.800 0.054 0.000 0.961 69 D HN 0.532 nan 8.370 nan 0.000 0.447 70 Y N 1.629 121.933 120.300 0.006 0.000 2.163 70 Y HA -0.210 4.342 4.550 0.004 0.000 0.288 70 Y C 2.481 178.395 175.900 0.024 0.000 1.136 70 Y CA 2.118 60.225 58.100 0.012 0.000 1.147 70 Y CB -0.439 38.029 38.460 0.013 0.000 0.987 70 Y HN 0.004 nan 8.280 nan 0.000 0.509 71 S N -0.402 115.266 115.700 -0.054 0.000 2.428 71 S HA -0.150 4.319 4.470 -0.001 0.000 0.230 71 S C 1.866 176.408 174.600 -0.096 0.000 1.014 71 S CA 1.138 59.270 58.200 -0.114 0.000 0.957 71 S CB -0.802 62.407 63.200 0.016 0.000 0.784 71 S HN 0.411 nan 8.310 nan 0.000 0.499 72 L N 1.597 122.786 121.223 -0.056 0.000 2.179 72 L HA 0.216 4.555 4.340 -0.001 0.000 0.208 72 L C 2.545 179.384 176.870 -0.050 0.000 1.096 72 L CA 1.265 56.083 54.840 -0.037 0.000 0.779 72 L CB -0.454 41.597 42.059 -0.014 0.000 0.922 72 L HN 0.134 nan 8.230 nan 0.000 0.443 73 R N -1.303 119.145 120.500 -0.087 0.000 2.073 73 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 73 R C 2.466 178.704 176.300 -0.104 0.000 1.134 73 R CA 1.495 57.542 56.100 -0.088 0.000 0.952 73 R CB -0.567 29.679 30.300 -0.090 0.000 0.850 73 R HN 0.425 nan 8.270 nan 0.000 0.433 74 S N 0.238 115.810 115.700 -0.212 0.000 2.383 74 S HA -0.097 4.373 4.470 -0.001 0.000 0.227 74 S C 1.950 176.563 174.600 0.020 0.000 1.026 74 S CA 1.171 59.270 58.200 -0.168 0.000 0.981 74 S CB -0.031 62.979 63.200 -0.318 0.000 0.818 74 S HN 0.435 nan 8.310 nan 0.000 0.472 75 A N -0.219 122.642 122.820 0.069 0.000 2.067 75 A HA -0.016 4.304 4.320 -0.001 0.000 0.219 75 A C 2.354 180.125 177.584 0.311 0.000 1.158 75 A CA 1.296 53.476 52.037 0.237 0.000 0.661 75 A CB -1.075 17.988 19.000 0.105 0.000 0.801 75 A HN 0.713 nan 8.150 nan 0.000 0.452 76 C N -1.277 118.118 119.300 0.158 0.000 2.505 76 C HA 0.005 4.465 4.460 -0.001 0.000 0.279 76 C C 2.762 177.862 174.990 0.184 0.000 1.316 76 C CA 0.933 60.042 59.018 0.151 0.000 1.720 76 C CB -0.864 26.887 27.740 0.019 0.000 2.050 76 C HN 0.655 nan 8.230 nan 0.000 0.493 77 V N 0.138 120.113 119.914 0.103 0.000 2.871 77 V HA -0.042 4.077 4.120 -0.001 0.000 0.256 77 V C 2.025 178.149 176.094 0.050 0.000 1.082 77 V CA 2.136 64.477 62.300 0.067 0.000 1.105 77 V CB -0.675 31.163 31.823 0.025 0.000 0.713 77 V HN 0.616 nan 8.190 nan 0.000 0.473 78 K N -0.718 119.718 120.400 0.060 0.000 2.161 78 K HA 0.085 4.404 4.320 -0.001 0.000 0.205 78 K C 2.001 178.518 176.600 -0.139 0.000 1.035 78 K CA 0.892 57.132 56.287 -0.079 0.000 0.970 78 K CB -0.214 32.190 32.500 -0.159 0.000 0.866 78 K HN 0.418 nan 8.250 nan 0.000 0.461 79 Y N -1.010 119.318 120.300 0.046 0.000 2.519 79 Y HA 0.098 4.647 4.550 -0.002 0.000 0.287 79 Y C 1.021 176.766 175.900 -0.258 0.000 1.128 79 Y CA 0.568 58.621 58.100 -0.079 0.000 1.282 79 Y CB 0.450 38.883 38.460 -0.045 0.000 1.027 79 Y HN 0.064 nan 8.280 nan 0.000 0.551 80 F N -2.593 117.419 119.950 0.103 0.000 2.819 80 F HA 0.146 4.672 4.527 -0.002 0.000 0.325 80 F C 1.341 177.157 175.800 0.027 0.000 1.041 80 F CA 0.197 58.232 58.000 0.058 0.000 1.184 80 F CB 0.231 39.267 39.000 0.060 0.000 1.019 80 F HN -0.299 nan 8.300 nan 0.000 0.590 81 S N 0.682 116.487 115.700 0.175 0.000 3.270 81 S HA -0.234 4.235 4.470 -0.001 0.000 0.293 81 S C 0.075 174.734 174.600 0.097 0.000 1.278 81 S CA 0.577 58.833 58.200 0.093 0.000 1.038 81 S CB -2.327 60.899 63.200 0.044 0.000 1.218 81 S HN 0.304 nan 8.310 nan 0.000 0.659 82 I N 2.093 122.744 120.570 0.135 0.000 2.307 82 I HA 0.284 4.454 4.170 -0.001 0.000 0.289 82 I C 0.181 176.337 176.117 0.065 0.000 1.021 82 I CA -0.534 60.821 61.300 0.091 0.000 1.224 82 I CB 0.927 38.981 38.000 0.090 0.000 1.376 82 I HN -0.039 nan 8.210 nan 0.000 0.470 83 D N 9.496 129.927 120.400 0.051 0.000 2.346 83 D HA 0.160 4.800 4.640 -0.001 0.000 0.260 83 D C -2.063 174.265 176.300 0.046 0.000 1.252 83 D CA -1.106 52.919 54.000 0.041 0.000 0.895 83 D CB 0.777 41.599 40.800 0.038 0.000 1.097 83 D HN 0.213 nan 8.370 nan 0.000 0.489 84 P HA 0.153 nan 4.420 nan 0.000 0.278 84 P C -0.528 176.819 177.300 0.077 0.000 1.238 84 P CA -0.655 62.471 63.100 0.044 0.000 0.794 84 P CB 0.483 32.184 31.700 0.002 0.000 0.955 85 F N 3.693 123.625 119.950 -0.030 0.000 2.495 85 F HA 0.193 4.720 4.527 0.001 0.000 0.365 85 F C -0.692 175.090 175.800 -0.031 0.000 1.090 85 F CA -0.215 57.766 58.000 -0.032 0.000 1.235 85 F CB 0.169 39.144 39.000 -0.043 0.000 1.119 85 F HN 0.018 nan 8.300 nan 0.000 0.562 86 L N 8.143 128.898 121.223 -0.779 0.000 2.298 86 L HA 0.282 4.622 4.340 -0.001 0.000 0.284 86 L C -0.528 175.698 176.870 -1.074 0.000 1.013 86 L CA -0.989 53.441 54.840 -0.684 0.000 0.824 86 L CB 0.793 42.653 42.059 -0.331 0.000 1.221 86 L HN 0.617 nan 8.230 nan 0.000 0.418 87 L N 4.661 125.403 121.223 -0.801 0.000 2.462 87 L HA 0.237 4.577 4.340 -0.001 0.000 0.283 87 L C 0.213 176.921 176.870 -0.270 0.000 1.166 87 L CA 0.800 55.358 54.840 -0.472 0.000 0.964 87 L CB -0.186 41.778 42.059 -0.159 0.000 1.294 87 L HN 0.695 nan 8.230 nan 0.000 0.449 88 Q N 2.457 122.109 119.800 -0.247 0.000 2.962 88 Q HA 0.775 5.114 4.340 -0.001 0.000 0.282 88 Q C -0.529 175.413 176.000 -0.097 0.000 1.058 88 Q CA -0.933 54.779 55.803 -0.151 0.000 0.854 88 Q CB 1.621 30.272 28.738 -0.146 0.000 1.441 88 Q HN 0.690 nan 8.270 nan 0.000 0.497 89 A N -0.064 122.713 122.820 -0.071 0.000 2.491 89 A HA 0.459 4.778 4.320 -0.001 0.000 0.261 89 A C 0.826 178.391 177.584 -0.032 0.000 1.101 89 A CA 1.090 53.099 52.037 -0.047 0.000 0.772 89 A CB -1.049 17.930 19.000 -0.035 0.000 1.043 89 A HN 0.895 nan 8.150 nan 0.000 0.501 90 G N 1.080 109.868 108.800 -0.019 0.000 2.253 90 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.209 90 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.209 90 G C 0.542 175.451 174.900 0.015 0.000 0.997 90 G CA 0.326 45.424 45.100 -0.002 0.000 0.640 90 G HN 2.218 nan 8.290 nan 0.000 0.496 91 V N -0.434 119.494 119.914 0.023 0.000 3.051 91 V HA 0.662 4.781 4.120 -0.001 0.000 0.306 91 V C 0.877 177.011 176.094 0.066 0.000 1.083 91 V CA -0.176 62.172 62.300 0.080 0.000 1.104 91 V CB 1.413 33.338 31.823 0.170 0.000 1.027 91 V HN 0.438 nan 8.190 nan 0.000 0.483 92 K N 1.598 122.040 120.400 0.070 0.000 2.368 92 K HA 0.273 4.593 4.320 -0.001 0.000 0.282 92 K C 0.864 177.484 176.600 0.032 0.000 1.035 92 K CA 0.597 56.904 56.287 0.034 0.000 0.973 92 K CB 0.911 33.418 32.500 0.011 0.000 0.957 92 K HN 1.116 nan 8.250 nan 0.000 0.474 93 T N -0.368 114.195 114.554 0.016 0.000 3.010 93 T HA 0.188 4.537 4.350 -0.001 0.000 0.253 93 T C 1.011 175.715 174.700 0.007 0.000 0.939 93 T CA 0.380 62.484 62.100 0.008 0.000 0.910 93 T CB 0.285 69.152 68.868 -0.002 0.000 1.226 93 T HN 0.740 nan 8.240 nan 0.000 0.508 94 G N 2.010 110.816 108.800 0.011 0.000 2.212 94 G HA2 0.003 3.963 3.960 -0.001 0.000 0.255 94 G HA3 0.003 3.963 3.960 -0.001 0.000 0.255 94 G C -0.342 174.575 174.900 0.029 0.000 1.062 94 G CA 0.287 45.397 45.100 0.017 0.000 0.815 94 G HN 1.147 nan 8.290 nan 0.000 0.497 95 L N -3.749 117.494 121.223 0.033 0.000 2.518 95 L HA 0.644 4.983 4.340 -0.001 0.000 0.257 95 L C -0.464 176.440 176.870 0.056 0.000 0.980 95 L CA -1.455 53.417 54.840 0.053 0.000 0.837 95 L CB 1.318 43.420 42.059 0.073 0.000 1.410 95 L HN -0.025 nan 8.230 nan 0.000 0.410 96 N N 1.783 120.528 118.700 0.075 0.000 2.521 96 N HA 0.439 5.179 4.740 -0.001 0.000 0.236 96 N C -0.969 174.617 175.510 0.127 0.000 1.067 96 N CA -0.271 52.827 53.050 0.080 0.000 0.939 96 N CB 0.699 39.225 38.487 0.065 0.000 1.201 96 N HN 0.622 nan 8.380 nan 0.000 0.511 97 I N 3.054 123.695 120.570 0.118 0.000 2.406 97 I HA 0.022 4.191 4.170 -0.001 0.000 0.293 97 I C 1.041 177.279 176.117 0.203 0.000 1.101 97 I CA 0.023 61.429 61.300 0.177 0.000 1.334 97 I CB 0.466 38.506 38.000 0.066 0.000 1.421 97 I HN 0.080 nan 8.210 nan 0.000 0.513 98 K N 4.962 125.513 120.400 0.252 0.000 2.627 98 K HA 0.135 4.454 4.320 -0.001 0.000 0.212 98 K C -0.506 176.240 176.600 0.243 0.000 1.041 98 K CA -0.039 56.362 56.287 0.189 0.000 1.205 98 K CB -0.384 32.186 32.500 0.117 0.000 0.936 98 K HN 0.307 nan 8.250 nan 0.000 0.489 99 Y N 0.347 120.713 120.300 0.111 0.000 2.336 99 Y HA 0.081 4.630 4.550 -0.002 0.000 0.331 99 Y C 1.692 177.622 175.900 0.050 0.000 1.211 99 Y CA -0.382 57.771 58.100 0.088 0.000 1.346 99 Y CB 0.872 39.397 38.460 0.108 0.000 1.271 99 Y HN -0.032 nan 8.280 nan 0.000 0.538 100 R N 1.158 121.680 120.500 0.036 0.000 2.120 100 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 100 R C -0.245 176.100 176.300 0.075 0.000 1.123 100 R CA 1.325 57.439 56.100 0.023 0.000 0.975 100 R CB 0.015 30.288 30.300 -0.045 0.000 0.866 100 R HN 0.548 nan 8.270 nan 0.000 0.446 101 N N -0.753 118.033 118.700 0.143 0.000 2.576 101 N HA 0.209 4.948 4.740 -0.001 0.000 0.269 101 N C -2.376 173.267 175.510 0.221 0.000 1.058 101 N CA -2.192 50.946 53.050 0.147 0.000 0.860 101 N CB 1.936 40.487 38.487 0.107 0.000 1.249 101 N HN -0.207 nan 8.380 nan 0.000 0.525 102 P HA -0.122 nan 4.420 nan 0.000 0.221 102 P C 1.092 178.379 177.300 -0.022 0.000 1.145 102 P CA 0.690 63.833 63.100 0.073 0.000 0.795 102 P CB 0.444 32.174 31.700 0.049 0.000 0.775 103 V N -0.191 119.729 119.914 0.011 0.000 2.515 103 V HA -0.201 3.918 4.120 -0.001 0.000 0.250 103 V C 2.283 178.361 176.094 -0.026 0.000 1.058 103 V CA 1.578 63.868 62.300 -0.016 0.000 1.064 103 V CB -1.238 30.587 31.823 0.003 0.000 0.675 103 V HN 0.183 nan 8.190 nan 0.000 0.461 104 E N 0.114 120.331 120.200 0.028 0.000 2.333 104 E HA -0.095 4.254 4.350 -0.001 0.000 0.198 104 E C 0.567 177.139 176.600 -0.047 0.000 1.007 104 E CA 0.175 56.611 56.400 0.059 0.000 0.845 104 E CB 0.165 29.997 29.700 0.220 0.000 0.766 104 E HN 0.462 nan 8.360 nan 0.000 0.507 105 V N 1.559 121.319 119.914 -0.255 0.000 2.521 105 V HA 0.101 4.220 4.120 -0.001 0.000 0.286 105 V C 0.894 176.845 176.094 -0.239 0.000 1.034 105 V CA 0.118 62.161 62.300 -0.427 0.000 1.045 105 V CB 0.846 32.263 31.823 -0.678 0.000 0.974 105 V HN 0.189 nan 8.190 nan 0.000 0.480 106 G N 3.569 112.267 108.800 -0.170 0.000 2.491 106 G HA2 0.329 4.288 3.960 -0.001 0.000 0.238 106 G HA3 0.329 4.288 3.960 -0.001 0.000 0.238 106 G C 1.060 175.881 174.900 -0.131 0.000 1.277 106 G CA 0.100 45.134 45.100 -0.109 0.000 0.851 106 G HN 1.102 nan 8.290 nan 0.000 0.573 107 A N 1.228 123.990 122.820 -0.097 0.000 2.125 107 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 107 A C 1.994 179.534 177.584 -0.074 0.000 1.156 107 A CA 1.920 53.901 52.037 -0.094 0.000 0.671 107 A CB -0.172 18.779 19.000 -0.082 0.000 0.794 107 A HN 0.742 nan 8.150 nan 0.000 0.459 108 D N -0.859 119.507 120.400 -0.056 0.000 2.249 108 D HA -0.082 4.557 4.640 -0.001 0.000 0.205 108 D C 1.822 178.100 176.300 -0.035 0.000 0.962 108 D CA 0.678 54.662 54.000 -0.027 0.000 0.860 108 D CB -0.339 40.460 40.800 -0.002 0.000 0.955 108 D HN 0.348 nan 8.370 nan 0.000 0.505 109 R N 0.201 120.654 120.500 -0.079 0.000 2.153 109 R HA 0.243 4.583 4.340 -0.001 0.000 0.218 109 R C 2.466 178.666 176.300 -0.166 0.000 1.072 109 R CA 0.358 56.401 56.100 -0.094 0.000 0.990 109 R CB -0.190 30.032 30.300 -0.130 0.000 0.889 109 R HN 0.219 nan 8.270 nan 0.000 0.452 110 I N -0.121 120.324 120.570 -0.209 0.000 2.252 110 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 110 I C 2.313 178.383 176.117 -0.078 0.000 1.102 110 I CA 1.237 62.420 61.300 -0.195 0.000 1.385 110 I CB -0.369 37.523 38.000 -0.180 0.000 1.064 110 I HN 0.145 nan 8.210 nan 0.000 0.414 111 A N 0.983 123.776 122.820 -0.045 0.000 1.933 111 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 111 A C 2.117 179.712 177.584 0.019 0.000 1.175 111 A CA 1.682 53.715 52.037 -0.007 0.000 0.628 111 A CB -0.643 18.358 19.000 0.003 0.000 0.814 111 A HN 0.431 nan 8.150 nan 0.000 0.444 112 N N 0.187 118.903 118.700 0.028 0.000 2.216 112 N HA -0.070 4.670 4.740 -0.001 0.000 0.183 112 N C 1.946 177.510 175.510 0.091 0.000 1.017 112 N CA 1.290 54.377 53.050 0.063 0.000 0.861 112 N CB -0.308 38.216 38.487 0.062 0.000 0.986 112 N HN 0.478 nan 8.380 nan 0.000 0.428 113 A N 1.446 124.318 122.820 0.088 0.000 1.898 113 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 113 A C 2.300 179.950 177.584 0.109 0.000 1.181 113 A CA 0.710 52.828 52.037 0.134 0.000 0.620 113 A CB -0.566 18.525 19.000 0.152 0.000 0.819 113 A HN 0.138 nan 8.150 nan 0.000 0.442 114 I N -0.202 120.404 120.570 0.061 0.000 2.163 114 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 114 I C 2.908 179.066 176.117 0.067 0.000 1.085 114 I CA 1.210 62.537 61.300 0.045 0.000 1.347 114 I CB -0.211 37.789 38.000 -0.000 0.000 1.044 114 I HN 0.362 nan 8.210 nan 0.000 0.408 115 A N 0.259 123.118 122.820 0.065 0.000 2.014 115 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 115 A C 2.451 180.122 177.584 0.144 0.000 1.163 115 A CA 1.477 53.565 52.037 0.085 0.000 0.652 115 A CB -0.585 18.455 19.000 0.067 0.000 0.808 115 A HN 0.429 nan 8.150 nan 0.000 0.449 116 A N -0.181 122.740 122.820 0.169 0.000 1.930 116 A HA -0.026 4.293 4.320 -0.001 0.000 0.215 116 A C 2.361 180.093 177.584 0.246 0.000 1.176 116 A CA 2.125 54.311 52.037 0.248 0.000 0.632 116 A CB -1.171 17.962 19.000 0.223 0.000 0.819 116 A HN 0.694 nan 8.150 nan 0.000 0.445 117 T N -3.467 111.196 114.554 0.182 0.000 3.035 117 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 117 T C 1.682 176.457 174.700 0.124 0.000 1.109 117 T CA 1.621 63.813 62.100 0.153 0.000 1.119 117 T CB -0.395 68.551 68.868 0.130 0.000 0.900 117 T HN 0.637 nan 8.240 nan 0.000 0.503 118 H N 1.454 120.532 119.070 0.012 0.000 2.329 118 H HA 0.207 4.762 4.556 -0.001 0.000 0.306 118 H C 2.326 177.586 175.328 -0.113 0.000 1.062 118 H CA 1.678 57.700 56.048 -0.042 0.000 1.364 118 H CB -0.197 29.532 29.762 -0.055 0.000 1.409 118 H HN 0.313 nan 8.280 nan 0.000 0.519 119 S N -0.442 115.135 115.700 -0.206 0.000 2.368 119 S HA -0.030 4.440 4.470 -0.001 0.000 0.224 119 S C -0.182 173.949 174.600 -0.782 0.000 1.029 119 S CA 0.817 58.669 58.200 -0.581 0.000 0.988 119 S CB 0.041 62.818 63.200 -0.704 0.000 0.838 119 S HN 0.291 nan 8.310 nan 0.000 0.462 120 F N 1.205 121.136 119.950 -0.032 0.000 2.451 120 F HA 0.413 4.940 4.527 -0.001 0.000 0.367 120 F C -2.277 173.523 175.800 0.000 0.000 1.100 120 F CA -2.402 55.587 58.000 -0.017 0.000 1.171 120 F CB 1.276 40.281 39.000 0.009 0.000 1.405 120 F HN -0.030 nan 8.300 nan 0.000 0.482 121 P HA -0.033 nan 4.420 nan 0.000 0.215 121 P C -0.052 177.305 177.300 0.094 0.000 1.157 121 P CA 1.241 64.374 63.100 0.056 0.000 0.856 121 P CB 0.308 32.003 31.700 -0.008 0.000 0.786 122 N N -0.444 118.318 118.700 0.102 0.000 2.671 122 N HA 0.188 4.928 4.740 -0.001 0.000 0.303 122 N C -0.252 175.338 175.510 0.134 0.000 1.351 122 N CA -0.146 52.979 53.050 0.125 0.000 0.991 122 N CB 0.096 38.642 38.487 0.099 0.000 1.307 122 N HN 0.199 nan 8.380 nan 0.000 0.512 123 Q N 0.208 120.091 119.800 0.139 0.000 2.359 123 Q HA 0.313 4.653 4.340 -0.001 0.000 0.274 123 Q C -1.166 174.867 176.000 0.055 0.000 1.074 123 Q CA -1.000 54.846 55.803 0.072 0.000 0.810 123 Q CB 1.641 30.407 28.738 0.048 0.000 1.342 123 Q HN 0.211 nan 8.270 nan 0.000 0.427 124 N N 2.129 120.785 118.700 -0.072 0.000 2.452 124 N HA 0.221 4.960 4.740 -0.001 0.000 0.266 124 N C -0.952 174.386 175.510 -0.286 0.000 1.209 124 N CA 0.607 53.502 53.050 -0.260 0.000 0.929 124 N CB 0.384 38.436 38.487 -0.726 0.000 1.063 124 N HN 0.429 nan 8.380 nan 0.000 0.472 125 I N 3.247 123.749 120.570 -0.113 0.000 2.436 125 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 125 I C 0.055 176.233 176.117 0.100 0.000 1.010 125 I CA -0.614 60.677 61.300 -0.014 0.000 1.098 125 I CB 1.571 39.613 38.000 0.069 0.000 1.266 125 I HN 0.223 nan 8.210 nan 0.000 0.434 126 I N 6.757 127.381 120.570 0.090 0.000 2.365 126 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 126 I C -0.321 175.856 176.117 0.100 0.000 1.004 126 I CA -0.666 60.730 61.300 0.161 0.000 1.311 126 I CB 1.708 39.830 38.000 0.204 0.000 1.401 126 I HN 0.239 nan 8.210 nan 0.000 0.491 127 V N 8.430 128.397 119.914 0.089 0.000 2.378 127 V HA 0.480 4.599 4.120 -0.001 0.000 0.288 127 V C -0.189 175.845 176.094 -0.100 0.000 1.016 127 V CA -0.438 61.878 62.300 0.027 0.000 0.840 127 V CB 1.290 33.152 31.823 0.066 0.000 0.994 127 V HN 0.517 nan 8.190 nan 0.000 0.431 128 I N 5.754 126.197 120.570 -0.211 0.000 2.312 128 I HA 0.428 4.597 4.170 -0.001 0.000 0.291 128 I C -0.349 175.518 176.117 -0.417 0.000 1.031 128 I CA -0.236 60.725 61.300 -0.564 0.000 1.293 128 I CB 1.142 38.710 38.000 -0.720 0.000 1.403 128 I HN 0.506 nan 8.210 nan 0.000 0.484 129 D N 6.908 127.051 120.400 -0.428 0.000 2.443 129 D HA 0.263 4.902 4.640 -0.001 0.000 0.221 129 D C -0.709 175.441 176.300 -0.250 0.000 1.097 129 D CA -0.468 53.408 54.000 -0.206 0.000 0.865 129 D CB 0.423 41.167 40.800 -0.094 0.000 1.034 129 D HN 0.213 nan 8.370 nan 0.000 0.511 130 F N 2.987 122.910 119.950 -0.045 0.000 2.619 130 F HA 0.407 4.934 4.527 -0.001 0.000 0.350 130 F C 1.371 177.285 175.800 0.191 0.000 1.259 130 F CA -0.109 57.931 58.000 0.067 0.000 1.204 130 F CB 0.728 39.825 39.000 0.162 0.000 1.556 130 F HN 0.355 nan 8.300 nan 0.000 0.650 131 G N 0.334 109.281 108.800 0.244 0.000 3.234 131 G HA2 0.177 4.136 3.960 -0.001 0.000 0.159 131 G HA3 0.177 4.136 3.960 -0.001 0.000 0.159 131 G C 0.904 175.933 174.900 0.215 0.000 1.175 131 G CA -0.114 45.137 45.100 0.252 0.000 0.900 131 G HN 0.226 nan 8.290 nan 0.000 0.621 132 T N 1.081 115.712 114.554 0.128 0.000 2.684 132 T HA 0.138 4.488 4.350 -0.001 0.000 0.267 132 T C 1.187 175.901 174.700 0.024 0.000 1.036 132 T CA 1.518 63.657 62.100 0.065 0.000 1.148 132 T CB -0.349 68.539 68.868 0.033 0.000 0.863 132 T HN 0.784 nan 8.240 nan 0.000 0.436 133 A N 1.439 124.271 122.820 0.020 0.000 2.317 133 A HA 0.566 4.885 4.320 -0.001 0.000 0.327 133 A C 0.087 177.653 177.584 -0.031 0.000 1.178 133 A CA -0.652 51.385 52.037 -0.000 0.000 0.817 133 A CB 0.671 19.675 19.000 0.008 0.000 1.189 133 A HN 0.191 nan 8.150 nan 0.000 0.489 134 T N 3.017 117.536 114.554 -0.060 0.000 2.738 134 T HA 0.441 4.791 4.350 -0.001 0.000 0.294 134 T C 0.573 175.157 174.700 -0.194 0.000 0.914 134 T CA 0.348 62.326 62.100 -0.204 0.000 1.052 134 T CB -0.301 68.461 68.868 -0.176 0.000 0.897 134 T HN 0.855 nan 8.240 nan 0.000 0.522 135 T N 0.729 115.093 114.554 -0.317 0.000 2.918 135 T HA 0.786 5.135 4.350 -0.001 0.000 0.286 135 T C -0.737 173.717 174.700 -0.410 0.000 1.026 135 T CA -0.836 61.166 62.100 -0.163 0.000 1.031 135 T CB 0.971 69.806 68.868 -0.055 0.000 1.046 135 T HN 0.263 nan 8.240 nan 0.000 0.479 136 F N 0.078 119.994 119.950 -0.057 0.000 2.540 136 F HA 0.634 5.160 4.527 -0.001 0.000 0.317 136 F C -0.220 175.584 175.800 0.006 0.000 1.104 136 F CA -0.886 57.088 58.000 -0.042 0.000 0.913 136 F CB 2.030 40.999 39.000 -0.052 0.000 1.170 136 F HN 0.734 nan 8.300 nan 0.000 0.450 137 C N 2.646 122.044 119.300 0.163 0.000 2.446 137 C HA 0.790 5.250 4.460 -0.001 0.000 0.329 137 C C -0.124 174.909 174.990 0.072 0.000 1.166 137 C CA -0.963 58.105 59.018 0.085 0.000 1.341 137 C CB 0.723 28.573 27.740 0.184 0.000 1.970 137 C HN 0.920 nan 8.230 nan 0.000 0.452 138 A N 4.439 127.230 122.820 -0.048 0.000 2.260 138 A HA 0.803 5.122 4.320 -0.001 0.000 0.312 138 A C -0.618 176.993 177.584 0.044 0.000 1.321 138 A CA -0.112 51.971 52.037 0.077 0.000 0.928 138 A CB -0.030 18.890 19.000 -0.133 0.000 1.158 138 A HN 0.822 nan 8.150 nan 0.000 0.542 139 I N 2.869 123.599 120.570 0.266 0.000 2.410 139 I HA 0.256 4.425 4.170 -0.001 0.000 0.286 139 I C 0.768 177.096 176.117 0.351 0.000 1.009 139 I CA -0.222 61.220 61.300 0.236 0.000 1.111 139 I CB 2.127 40.258 38.000 0.218 0.000 1.262 139 I HN 0.697 nan 8.210 nan 0.000 0.443 140 S N 4.527 120.434 115.700 0.344 0.000 2.624 140 S HA 0.114 4.583 4.470 -0.001 0.000 0.263 140 S C 1.375 176.115 174.600 0.233 0.000 1.287 140 S CA -0.256 58.174 58.200 0.384 0.000 0.990 140 S CB 0.558 63.953 63.200 0.326 0.000 0.950 140 S HN 0.797 nan 8.310 nan 0.000 0.561 141 H N 0.636 119.768 119.070 0.104 0.000 2.491 141 H HA 0.109 4.664 4.556 -0.001 0.000 0.290 141 H C 0.762 176.134 175.328 0.073 0.000 1.050 141 H CA 1.161 57.248 56.048 0.066 0.000 1.309 141 H CB -0.353 29.431 29.762 0.036 0.000 1.392 141 H HN 0.673 nan 8.280 nan 0.000 0.554 142 K N 1.206 121.360 120.400 -0.409 0.000 2.476 142 K HA 0.042 4.362 4.320 -0.001 0.000 0.196 142 K C -0.091 176.473 176.600 -0.060 0.000 1.025 142 K CA -0.076 56.054 56.287 -0.262 0.000 1.138 142 K CB 0.281 32.608 32.500 -0.288 0.000 0.860 142 K HN 0.242 nan 8.250 nan 0.000 0.515 143 K N -0.246 120.163 120.400 0.014 0.000 3.244 143 K HA -0.191 4.128 4.320 -0.001 0.000 0.270 143 K C -0.711 175.944 176.600 0.091 0.000 1.016 143 K CA 0.387 56.718 56.287 0.074 0.000 0.754 143 K CB -1.756 30.783 32.500 0.065 0.000 1.326 143 K HN 0.272 nan 8.250 nan 0.000 0.465 144 A N 1.526 124.408 122.820 0.104 0.000 2.258 144 A HA 0.370 4.690 4.320 -0.001 0.000 0.316 144 A C -0.701 176.982 177.584 0.164 0.000 1.279 144 A CA -0.511 51.598 52.037 0.120 0.000 0.876 144 A CB 0.265 19.315 19.000 0.083 0.000 1.170 144 A HN 0.369 nan 8.150 nan 0.000 0.520 145 Y N 4.194 124.541 120.300 0.079 0.000 2.640 145 Y HA 0.246 4.796 4.550 -0.001 0.000 0.355 145 Y C 0.656 176.623 175.900 0.111 0.000 1.088 145 Y CA -0.205 57.948 58.100 0.088 0.000 1.443 145 Y CB 0.187 38.676 38.460 0.048 0.000 1.224 145 Y HN 0.649 nan 8.280 nan 0.000 0.516 146 L N 5.103 126.201 121.223 -0.209 0.000 2.395 146 L HA 0.220 4.559 4.340 -0.001 0.000 0.218 146 L C 1.433 178.222 176.870 -0.134 0.000 1.130 146 L CA 0.703 55.467 54.840 -0.127 0.000 0.826 146 L CB -0.708 41.259 42.059 -0.153 0.000 0.941 146 L HN 0.919 nan 8.230 nan 0.000 0.451 147 G N -1.139 107.436 108.800 -0.375 0.000 2.280 147 G HA2 0.318 4.278 3.960 -0.001 0.000 0.277 147 G HA3 0.318 4.278 3.960 -0.001 0.000 0.277 147 G C -0.453 174.373 174.900 -0.124 0.000 1.288 147 G CA -0.462 44.624 45.100 -0.023 0.000 1.075 147 G HN 0.471 nan 8.290 nan 0.000 0.480 148 G N -1.714 107.127 108.800 0.069 0.000 2.360 148 G HA2 0.787 4.746 3.960 -0.001 0.000 0.276 148 G HA3 0.787 4.746 3.960 -0.001 0.000 0.276 148 G C -0.663 174.293 174.900 0.093 0.000 1.256 148 G CA 1.135 46.271 45.100 0.061 0.000 0.890 148 G HN 2.424 nan 8.290 nan 0.000 0.486 149 A N -0.728 122.169 122.820 0.128 0.000 2.380 149 A HA 0.884 5.203 4.320 -0.001 0.000 0.315 149 A C -0.882 176.809 177.584 0.178 0.000 1.101 149 A CA -0.620 51.480 52.037 0.105 0.000 0.771 149 A CB 1.157 20.157 19.000 -0.000 0.000 1.287 149 A HN 0.937 nan 8.150 nan 0.000 0.436 150 I N 2.075 122.718 120.570 0.122 0.000 2.468 150 I HA 0.325 4.494 4.170 -0.001 0.000 0.285 150 I C -0.894 175.272 176.117 0.082 0.000 1.039 150 I CA -0.084 61.282 61.300 0.111 0.000 1.074 150 I CB 1.547 39.598 38.000 0.084 0.000 1.228 150 I HN 0.500 nan 8.210 nan 0.000 0.436 151 L N 7.520 128.800 121.223 0.095 0.000 2.334 151 L HA 0.618 4.957 4.340 -0.001 0.000 0.270 151 L C -2.139 174.749 176.870 0.030 0.000 1.018 151 L CA -1.776 53.101 54.840 0.061 0.000 0.811 151 L CB 1.931 44.046 42.059 0.094 0.000 1.271 151 L HN 0.304 nan 8.230 nan 0.000 0.443 152 P HA 0.099 nan 4.420 nan 0.000 0.271 152 P C -0.304 176.983 177.300 -0.022 0.000 1.218 152 P CA -0.220 62.877 63.100 -0.004 0.000 0.780 152 P CB 0.722 32.418 31.700 -0.007 0.000 0.901 153 G N 1.255 110.025 108.800 -0.049 0.000 2.621 153 G HA2 0.196 4.156 3.960 -0.001 0.000 0.271 153 G HA3 0.196 4.156 3.960 -0.001 0.000 0.271 153 G C 0.917 175.690 174.900 -0.211 0.000 1.236 153 G CA -0.568 44.467 45.100 -0.108 0.000 0.958 153 G HN 0.350 nan 8.290 nan 0.000 0.512 154 L N -0.803 120.153 121.223 -0.446 0.000 2.141 154 L HA 0.031 4.371 4.340 -0.001 0.000 0.209 154 L C 2.886 179.490 176.870 -0.443 0.000 1.094 154 L CA 1.288 55.843 54.840 -0.475 0.000 0.763 154 L CB -0.467 41.216 42.059 -0.627 0.000 0.908 154 L HN 0.570 nan 8.230 nan 0.000 0.437 155 R N 0.085 120.241 120.500 -0.574 0.000 2.057 155 R HA -0.048 4.292 4.340 -0.001 0.000 0.229 155 R C 2.111 178.360 176.300 -0.086 0.000 1.136 155 R CA 1.486 57.476 56.100 -0.184 0.000 0.952 155 R CB -0.553 29.762 30.300 0.024 0.000 0.848 155 R HN 0.230 nan 8.270 nan 0.000 0.430 156 L N 0.123 121.294 121.223 -0.087 0.000 2.141 156 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 156 L C 2.230 179.079 176.870 -0.035 0.000 1.094 156 L CA 1.318 56.133 54.840 -0.042 0.000 0.763 156 L CB -0.456 41.583 42.059 -0.033 0.000 0.908 156 L HN 0.218 nan 8.230 nan 0.000 0.437 157 S N 0.352 116.022 115.700 -0.050 0.000 2.345 157 S HA -0.115 4.354 4.470 -0.001 0.000 0.220 157 S C 2.271 176.864 174.600 -0.012 0.000 1.031 157 S CA 1.201 59.385 58.200 -0.026 0.000 0.996 157 S CB -0.263 62.922 63.200 -0.025 0.000 0.882 157 S HN 0.486 nan 8.310 nan 0.000 0.445 158 A N 2.049 124.858 122.820 -0.018 0.000 1.902 158 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 158 A C 1.742 179.329 177.584 0.005 0.000 1.181 158 A CA 1.752 53.790 52.037 0.001 0.000 0.623 158 A CB -0.686 18.317 19.000 0.005 0.000 0.818 158 A HN 0.345 nan 8.150 nan 0.000 0.443 159 D N -0.139 120.261 120.400 -0.000 0.000 2.269 159 D HA 0.065 4.705 4.640 -0.001 0.000 0.208 159 D C 2.086 178.388 176.300 0.004 0.000 0.963 159 D CA 1.151 55.154 54.000 0.005 0.000 0.864 159 D CB -0.280 40.523 40.800 0.006 0.000 0.936 159 D HN 0.429 nan 8.370 nan 0.000 0.505 160 A N 0.401 123.221 122.820 0.001 0.000 1.969 160 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 160 A C 2.257 179.845 177.584 0.006 0.000 1.169 160 A CA 0.683 52.721 52.037 0.002 0.000 0.635 160 A CB -0.592 18.408 19.000 0.000 0.000 0.810 160 A HN 0.209 nan 8.150 nan 0.000 0.445 161 L N 0.234 121.462 121.223 0.008 0.000 2.141 161 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 161 L C 2.664 179.541 176.870 0.011 0.000 1.094 161 L CA 1.550 56.397 54.840 0.011 0.000 0.763 161 L CB -0.205 41.864 42.059 0.016 0.000 0.908 161 L HN 0.587 nan 8.230 nan 0.000 0.437 162 S N -1.986 113.720 115.700 0.011 0.000 2.535 162 S HA 0.024 4.493 4.470 -0.001 0.000 0.214 162 S C 1.606 176.211 174.600 0.009 0.000 0.980 162 S CA -0.162 58.044 58.200 0.011 0.000 0.907 162 S CB 0.106 63.314 63.200 0.013 0.000 0.790 162 S HN 0.283 nan 8.310 nan 0.000 0.510 163 K N 1.074 121.479 120.400 0.008 0.000 2.367 163 K HA 0.307 4.626 4.320 -0.001 0.000 0.194 163 K C 0.857 177.461 176.600 0.006 0.000 1.027 163 K CA 0.104 56.395 56.287 0.007 0.000 1.075 163 K CB 0.166 32.669 32.500 0.006 0.000 0.845 163 K HN 0.326 nan 8.250 nan 0.000 0.529 164 N N -0.355 118.349 118.700 0.007 0.000 2.193 164 N HA 0.050 4.789 4.740 -0.001 0.000 0.210 164 N C -0.154 175.360 175.510 0.007 0.000 1.215 164 N CA 0.312 53.366 53.050 0.006 0.000 0.901 164 N CB 1.386 39.876 38.487 0.006 0.000 1.060 164 N HN -0.033 nan 8.380 nan 0.000 0.508 172 E N 3.920 124.140 120.200 0.034 0.000 2.171 172 E HA 0.538 4.887 4.350 -0.001 0.000 0.271 172 E C -0.734 175.895 176.600 0.048 0.000 0.916 172 E CA -0.757 55.671 56.400 0.046 0.000 0.774 172 E CB 1.744 31.462 29.700 0.031 0.000 1.128 172 E HN 0.473 nan 8.360 nan 0.000 0.403 173 I N 5.251 125.873 120.570 0.087 0.000 2.494 173 I HA 0.107 4.277 4.170 -0.001 0.000 0.289 173 I C 0.316 176.456 176.117 0.039 0.000 1.106 173 I CA 0.389 61.748 61.300 0.099 0.000 1.369 173 I CB -1.346 36.789 38.000 0.226 0.000 1.410 173 I HN 0.492 nan 8.210 nan 0.000 0.523 174 I N 3.335 123.892 120.570 -0.022 0.000 2.740 174 I HA 0.495 4.665 4.170 -0.001 0.000 0.303 174 I C 0.088 176.039 176.117 -0.277 0.000 1.044 174 I CA -1.141 60.090 61.300 -0.114 0.000 1.064 174 I CB 2.079 40.016 38.000 -0.105 0.000 1.249 174 I HN 0.394 nan 8.210 nan 0.000 0.433 175 K N 4.108 124.259 120.400 -0.415 0.000 2.278 175 K HA 0.234 4.553 4.320 -0.001 0.000 0.289 175 K C -0.617 175.519 176.600 -0.774 0.000 1.080 175 K CA -0.163 55.595 56.287 -0.882 0.000 0.934 175 K CB 0.168 32.311 32.500 -0.595 0.000 1.093 175 K HN 0.825 nan 8.250 nan 0.000 0.459 176 T N 3.167 117.150 114.554 -0.953 0.000 2.910 176 T HA 0.117 4.467 4.350 -0.001 0.000 0.293 176 T C 0.804 175.385 174.700 -0.199 0.000 1.015 176 T CA -0.821 61.053 62.100 -0.378 0.000 1.094 176 T CB 1.369 70.177 68.868 -0.101 0.000 0.968 176 T HN 0.504 nan 8.240 nan 0.000 0.521 177 E N 0.876 121.074 120.200 -0.004 0.000 2.415 177 E HA 0.098 4.448 4.350 -0.001 0.000 0.197 177 E C 0.697 177.400 176.600 0.172 0.000 1.007 177 E CA 0.213 56.665 56.400 0.086 0.000 0.890 177 E CB 0.365 30.076 29.700 0.018 0.000 0.891 177 E HN 0.729 nan 8.360 nan 0.000 0.496 178 S N -0.826 114.980 115.700 0.177 0.000 2.546 178 S HA 0.333 4.802 4.470 -0.001 0.000 0.274 178 S C 0.883 175.545 174.600 0.104 0.000 1.121 178 S CA -0.564 57.686 58.200 0.084 0.000 0.887 178 S CB 1.906 65.127 63.200 0.035 0.000 1.094 178 S HN -0.126 nan 8.310 nan 0.000 0.474 179 V N -0.270 119.604 119.914 -0.067 0.000 2.788 179 V HA 0.177 4.296 4.120 -0.001 0.000 0.251 179 V C 0.848 176.951 176.094 0.016 0.000 1.068 179 V CA 0.244 62.517 62.300 -0.045 0.000 1.090 179 V CB -0.857 30.855 31.823 -0.185 0.000 0.710 179 V HN 0.690 nan 8.190 nan 0.000 0.467 180 V N 3.044 122.957 119.914 -0.001 0.000 2.390 180 V HA 0.503 4.623 4.120 -0.001 0.000 0.260 180 V C 1.065 177.174 176.094 0.025 0.000 1.043 180 V CA 0.689 62.995 62.300 0.009 0.000 1.047 180 V CB -0.262 31.559 31.823 -0.002 0.000 1.066 180 V HN 0.470 nan 8.190 nan 0.000 0.481 181 G N 4.627 113.446 108.800 0.033 0.000 2.320 181 G HA2 0.460 4.420 3.960 -0.001 0.000 0.300 181 G HA3 0.460 4.420 3.960 -0.001 0.000 0.300 181 G C 0.354 175.268 174.900 0.023 0.000 1.126 181 G CA -0.697 44.423 45.100 0.034 0.000 0.896 181 G HN 0.739 nan 8.290 nan 0.000 0.436 182 R N 1.276 121.787 120.500 0.019 0.000 2.609 182 R HA 0.349 4.688 4.340 -0.001 0.000 0.326 182 R C 0.415 176.723 176.300 0.013 0.000 1.090 182 R CA -0.077 56.031 56.100 0.013 0.000 1.072 182 R CB 0.660 30.966 30.300 0.010 0.000 1.330 182 R HN 0.446 nan 8.270 nan 0.000 0.572 183 S N -1.964 113.746 115.700 0.016 0.000 2.588 183 S HA 0.198 4.668 4.470 -0.001 0.000 0.269 183 S C 0.712 175.323 174.600 0.019 0.000 1.157 183 S CA -0.663 57.546 58.200 0.015 0.000 0.824 183 S CB 1.619 64.827 63.200 0.014 0.000 1.126 183 S HN 0.047 nan 8.310 nan 0.000 0.464 184 T N 2.437 117.002 114.554 0.018 0.000 2.857 184 T HA 0.046 4.396 4.350 -0.001 0.000 0.266 184 T C 1.800 176.514 174.700 0.023 0.000 1.048 184 T CA 1.497 63.608 62.100 0.020 0.000 1.139 184 T CB -0.393 68.485 68.868 0.017 0.000 0.874 184 T HN 0.556 nan 8.240 nan 0.000 0.455 185 I N 1.061 121.643 120.570 0.020 0.000 2.252 185 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 185 I C 2.518 178.651 176.117 0.026 0.000 1.102 185 I CA 1.384 62.697 61.300 0.021 0.000 1.385 185 I CB -0.333 37.676 38.000 0.015 0.000 1.064 185 I HN 0.264 nan 8.210 nan 0.000 0.414 186 E N 0.151 120.367 120.200 0.027 0.000 2.208 186 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 186 E C 2.277 178.908 176.600 0.052 0.000 0.988 186 E CA 0.967 57.388 56.400 0.035 0.000 0.828 186 E CB 0.032 29.750 29.700 0.029 0.000 0.763 186 E HN 0.301 nan 8.360 nan 0.000 0.478 187 S N 0.713 116.441 115.700 0.046 0.000 2.387 187 S HA -0.042 4.427 4.470 -0.001 0.000 0.226 187 S C 1.951 176.590 174.600 0.064 0.000 1.026 187 S CA 0.443 58.676 58.200 0.055 0.000 0.972 187 S CB -0.010 63.214 63.200 0.040 0.000 0.814 187 S HN 0.287 nan 8.310 nan 0.000 0.477 188 I N 1.064 121.666 120.570 0.053 0.000 2.439 188 I HA -0.170 3.999 4.170 -0.001 0.000 0.251 188 I C 2.126 178.285 176.117 0.070 0.000 1.139 188 I CA 1.149 62.482 61.300 0.055 0.000 1.438 188 I CB -0.087 37.937 38.000 0.040 0.000 1.085 188 I HN 0.289 nan 8.210 nan 0.000 0.427 189 Q N -0.000 119.840 119.800 0.067 0.000 2.119 189 Q HA -0.126 4.214 4.340 -0.001 0.000 0.201 189 Q C 2.098 178.174 176.000 0.127 0.000 0.972 189 Q CA 1.830 57.675 55.803 0.071 0.000 0.847 189 Q CB 0.117 28.875 28.738 0.035 0.000 0.903 189 Q HN 0.426 nan 8.270 nan 0.000 0.433 190 S N -0.595 115.201 115.700 0.160 0.000 2.528 190 S HA 0.052 4.522 4.470 -0.001 0.000 0.219 190 S C 1.553 176.341 174.600 0.312 0.000 0.985 190 S CA 0.536 58.907 58.200 0.286 0.000 0.914 190 S CB 0.430 63.772 63.200 0.235 0.000 0.776 190 S HN 0.547 nan 8.310 nan 0.000 0.526 191 G N 1.071 109.988 108.800 0.195 0.000 2.437 191 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.212 191 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.212 191 G C 1.314 176.308 174.900 0.158 0.000 1.174 191 G CA 0.325 45.522 45.100 0.162 0.000 0.811 191 G HN 0.374 nan 8.290 nan 0.000 0.537 192 V N -0.009 119.989 119.914 0.141 0.000 2.427 192 V HA -0.121 3.998 4.120 -0.001 0.000 0.248 192 V C 2.217 178.415 176.094 0.174 0.000 1.051 192 V CA 1.588 63.963 62.300 0.125 0.000 1.048 192 V CB -0.519 31.358 31.823 0.089 0.000 0.666 192 V HN 0.462 nan 8.190 nan 0.000 0.456 193 Y N 0.076 120.408 120.300 0.052 0.000 2.130 193 Y HA -0.210 4.340 4.550 -0.001 0.000 0.287 193 Y C 2.285 178.196 175.900 0.019 0.000 1.124 193 Y CA 1.714 59.803 58.100 -0.018 0.000 1.118 193 Y CB -0.410 37.882 38.460 -0.279 0.000 0.994 193 Y HN 0.299 nan 8.280 nan 0.000 0.497 194 Y N -0.134 120.253 120.300 0.145 0.000 2.561 194 Y HA 0.096 4.645 4.550 -0.001 0.000 0.291 194 Y C 2.459 178.369 175.900 0.018 0.000 1.141 194 Y CA 0.747 58.871 58.100 0.041 0.000 1.303 194 Y CB -0.757 37.780 38.460 0.128 0.000 1.015 194 Y HN 0.224 nan 8.280 nan 0.000 0.547 195 G N -0.575 108.317 108.800 0.154 0.000 2.394 195 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.214 195 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.214 195 G C 1.691 176.616 174.900 0.042 0.000 1.176 195 G CA 1.082 46.237 45.100 0.091 0.000 0.786 195 G HN 0.248 nan 8.290 nan 0.000 0.533 196 V N 1.110 121.043 119.914 0.032 0.000 2.548 196 V HA -0.020 4.099 4.120 -0.001 0.000 0.249 196 V C 2.628 178.628 176.094 -0.156 0.000 1.055 196 V CA 0.855 63.147 62.300 -0.013 0.000 1.065 196 V CB -0.272 31.590 31.823 0.064 0.000 0.681 196 V HN 0.295 nan 8.190 nan 0.000 0.462 197 L N 0.835 121.942 121.223 -0.194 0.000 2.046 197 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 197 L C 2.313 179.146 176.870 -0.062 0.000 1.077 197 L CA 2.467 57.186 54.840 -0.201 0.000 0.747 197 L CB -1.119 40.864 42.059 -0.128 0.000 0.896 197 L HN 0.440 nan 8.230 nan 0.000 0.432 198 G N -1.367 107.430 108.800 -0.006 0.000 2.430 198 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.216 198 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.216 198 G C 1.686 176.569 174.900 -0.028 0.000 1.146 198 G CA 0.633 45.734 45.100 0.002 0.000 0.793 198 G HN 0.548 nan 8.290 nan 0.000 0.537 199 A N 0.271 123.073 122.820 -0.030 0.000 1.902 199 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 199 A C 2.580 180.105 177.584 -0.097 0.000 1.181 199 A CA 1.774 53.776 52.037 -0.058 0.000 0.623 199 A CB -1.046 17.946 19.000 -0.013 0.000 0.818 199 A HN 0.403 nan 8.150 nan 0.000 0.443 200 C N -0.692 118.622 119.300 0.023 0.000 2.413 200 C HA -0.101 4.359 4.460 -0.001 0.000 0.278 200 C C 2.682 177.683 174.990 0.019 0.000 1.224 200 C CA 1.353 60.453 59.018 0.138 0.000 1.732 200 C CB -1.140 26.703 27.740 0.173 0.000 2.050 200 C HN 0.628 nan 8.230 nan 0.000 0.463 201 K N 0.321 120.721 120.400 -0.001 0.000 2.113 201 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 201 K C 1.950 178.524 176.600 -0.044 0.000 1.047 201 K CA 1.903 58.185 56.287 -0.009 0.000 0.928 201 K CB -0.178 32.320 32.500 -0.005 0.000 0.716 201 K HN 0.476 nan 8.250 nan 0.000 0.446 202 E N 0.797 120.945 120.200 -0.086 0.000 2.051 202 E HA -0.031 4.318 4.350 -0.001 0.000 0.189 202 E C 1.699 178.194 176.600 -0.176 0.000 0.979 202 E CA 0.762 57.091 56.400 -0.118 0.000 0.803 202 E CB 0.037 29.666 29.700 -0.118 0.000 0.761 202 E HN 0.151 nan 8.360 nan 0.000 0.451 203 L N 0.185 121.222 121.223 -0.311 0.000 2.291 203 L HA -0.017 4.322 4.340 -0.001 0.000 0.214 203 L C 2.064 178.760 176.870 -0.289 0.000 1.120 203 L CA 0.382 54.930 54.840 -0.486 0.000 0.799 203 L CB -0.138 41.229 42.059 -1.154 0.000 0.925 203 L HN 0.221 nan 8.230 nan 0.000 0.446 204 I N -0.270 120.233 120.570 -0.112 0.000 2.193 204 I HA -0.288 3.881 4.170 -0.001 0.000 0.240 204 I C 2.684 178.862 176.117 0.101 0.000 1.084 204 I CA 1.292 62.631 61.300 0.065 0.000 1.365 204 I CB -0.149 37.916 38.000 0.108 0.000 1.064 204 I HN 0.341 nan 8.210 nan 0.000 0.410 205 Q N 0.606 120.439 119.800 0.055 0.000 2.297 205 Q HA -0.110 4.229 4.340 -0.001 0.000 0.204 205 Q C 2.113 178.145 176.000 0.053 0.000 0.962 205 Q CA 0.981 56.847 55.803 0.105 0.000 0.879 205 Q CB -0.092 28.651 28.738 0.009 0.000 0.947 205 Q HN 0.322 nan 8.270 nan 0.000 0.462 206 R N 0.424 120.908 120.500 -0.026 0.000 2.100 206 R HA 0.127 4.466 4.340 -0.001 0.000 0.220 206 R C 2.214 178.529 176.300 0.024 0.000 1.091 206 R CA 0.965 57.031 56.100 -0.056 0.000 0.986 206 R CB -0.248 29.988 30.300 -0.106 0.000 0.888 206 R HN 0.387 nan 8.270 nan 0.000 0.444 207 I N 0.041 120.638 120.570 0.045 0.000 2.252 207 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 207 I C 2.651 178.864 176.117 0.160 0.000 1.102 207 I CA 1.159 62.486 61.300 0.045 0.000 1.385 207 I CB -0.478 37.564 38.000 0.070 0.000 1.064 207 I HN 0.300 nan 8.210 nan 0.000 0.414 208 H N 0.248 119.460 119.070 0.238 0.000 2.390 208 H HA -0.244 4.311 4.556 -0.001 0.000 0.298 208 H C 2.039 177.509 175.328 0.237 0.000 1.106 208 H CA 2.057 58.311 56.048 0.344 0.000 1.297 208 H CB 0.146 30.079 29.762 0.287 0.000 1.375 208 H HN 0.422 nan 8.280 nan 0.000 0.509 209 H N -0.364 118.681 119.070 -0.042 0.000 2.497 209 H HA 0.068 4.623 4.556 -0.001 0.000 0.282 209 H C 2.130 177.396 175.328 -0.103 0.000 1.003 209 H CA 0.860 56.834 56.048 -0.124 0.000 1.307 209 H CB 0.322 30.042 29.762 -0.071 0.000 1.437 209 H HN 0.486 nan 8.280 nan 0.000 0.544 210 E N -0.136 120.073 120.200 0.015 0.000 2.057 210 E HA 0.109 4.459 4.350 -0.001 0.000 0.190 210 E C 2.041 178.538 176.600 -0.172 0.000 0.969 210 E CA 0.676 57.033 56.400 -0.072 0.000 0.812 210 E CB 0.148 29.799 29.700 -0.083 0.000 0.777 210 E HN 0.380 nan 8.360 nan 0.000 0.455 211 A N -0.195 122.422 122.820 -0.339 0.000 2.030 211 A HA 0.063 4.382 4.320 -0.001 0.000 0.215 211 A C 1.395 178.544 177.584 -0.725 0.000 1.164 211 A CA 0.664 52.321 52.037 -0.632 0.000 0.697 211 A CB -0.080 18.332 19.000 -0.979 0.000 0.827 211 A HN 0.177 nan 8.150 nan 0.000 0.457 212 F N -2.826 117.122 119.950 -0.002 0.000 2.581 212 F HA 0.328 4.854 4.527 -0.001 0.000 0.278 212 F C 1.051 176.799 175.800 -0.088 0.000 1.000 212 F CA 0.191 58.183 58.000 -0.014 0.000 1.230 212 F CB 0.441 39.460 39.000 0.031 0.000 1.008 212 F HN 0.208 nan 8.300 nan 0.000 0.695 213 N N -0.088 118.603 118.700 -0.015 0.000 3.127 213 N HA -0.127 4.612 4.740 -0.001 0.000 0.243 213 N C 0.604 175.954 175.510 -0.266 0.000 1.090 213 N CA 0.702 53.668 53.050 -0.139 0.000 0.841 213 N CB -1.199 37.249 38.487 -0.065 0.000 1.115 213 N HN 0.716 nan 8.380 nan 0.000 0.542 214 G N -0.797 107.719 108.800 -0.474 0.000 2.624 214 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.190 214 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.190 214 G C -0.389 174.381 174.900 -0.215 0.000 1.008 214 G CA 0.209 45.037 45.100 -0.454 0.000 0.731 214 G HN 0.379 nan 8.290 nan 0.000 0.478 215 D N 1.030 121.378 120.400 -0.086 0.000 2.387 215 D HA 0.514 5.153 4.640 -0.001 0.000 0.251 215 D C 0.616 176.981 176.300 0.108 0.000 1.141 215 D CA -0.214 53.795 54.000 0.016 0.000 0.987 215 D CB 0.470 41.264 40.800 -0.009 0.000 1.116 215 D HN 0.114 nan 8.370 nan 0.000 0.491 216 Q N 0.108 119.913 119.800 0.008 0.000 2.283 216 Q HA 0.248 4.587 4.340 -0.001 0.000 0.301 216 Q C -0.250 175.670 176.000 -0.133 0.000 1.063 216 Q CA 0.607 56.385 55.803 -0.042 0.000 0.952 216 Q CB 0.084 28.781 28.738 -0.068 0.000 1.166 216 Q HN 0.368 nan 8.270 nan 0.000 0.381 217 I N -1.002 119.468 120.570 -0.167 0.000 2.828 217 I HA 0.633 4.802 4.170 -0.001 0.000 0.302 217 I C -1.299 174.701 176.117 -0.195 0.000 1.101 217 I CA -1.567 59.576 61.300 -0.260 0.000 1.031 217 I CB 1.659 39.498 38.000 -0.268 0.000 1.231 217 I HN 0.319 nan 8.210 nan 0.000 0.427 218 L N 5.319 126.429 121.223 -0.188 0.000 2.342 218 L HA 0.599 4.938 4.340 -0.001 0.000 0.276 218 L C -0.875 175.930 176.870 -0.109 0.000 0.997 218 L CA -0.308 54.435 54.840 -0.161 0.000 0.838 218 L CB 1.234 43.167 42.059 -0.209 0.000 1.224 218 L HN 0.520 nan 8.230 nan 0.000 0.416 219 I N 5.623 126.153 120.570 -0.066 0.000 2.325 219 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 219 I C -0.658 175.484 176.117 0.043 0.000 1.019 219 I CA -0.423 60.888 61.300 0.019 0.000 1.302 219 I CB 1.017 39.060 38.000 0.071 0.000 1.401 219 I HN 0.365 nan 8.210 nan 0.000 0.485 220 L N 6.053 127.303 121.223 0.044 0.000 2.334 220 L HA 0.793 5.132 4.340 -0.001 0.000 0.276 220 L C -0.008 176.858 176.870 -0.006 0.000 1.014 220 L CA -0.212 54.654 54.840 0.044 0.000 0.815 220 L CB 1.860 43.958 42.059 0.063 0.000 1.268 220 L HN 0.725 nan 8.230 nan 0.000 0.428 221 A N 1.502 124.253 122.820 -0.116 0.000 2.350 221 A HA 0.898 5.218 4.320 -0.001 0.000 0.324 221 A C -0.464 177.059 177.584 -0.100 0.000 1.118 221 A CA -0.370 51.537 52.037 -0.215 0.000 0.783 221 A CB 1.762 20.275 19.000 -0.812 0.000 1.236 221 A HN 0.596 nan 8.150 nan 0.000 0.457 222 T N -0.420 114.136 114.554 0.005 0.000 2.762 222 T HA 0.749 5.099 4.350 -0.001 0.000 0.301 222 T C -0.064 174.698 174.700 0.104 0.000 1.299 222 T CA 0.982 63.106 62.100 0.039 0.000 1.005 222 T CB 1.246 70.141 68.868 0.047 0.000 1.377 222 T HN 2.754 nan 8.240 nan 0.000 0.504 223 G N -0.198 108.641 108.800 0.065 0.000 2.712 223 G HA2 0.176 4.135 3.960 -0.001 0.000 0.683 223 G HA3 0.176 4.135 3.960 -0.001 0.000 0.683 223 G C 0.768 175.675 174.900 0.013 0.000 1.320 223 G CA 0.090 45.232 45.100 0.070 0.000 0.847 223 G HN 1.384 nan 8.290 nan 0.000 0.553 224 G N -1.212 107.552 108.800 -0.061 0.000 2.464 224 G HA2 0.270 4.229 3.960 -0.001 0.000 0.217 224 G HA3 0.270 4.229 3.960 -0.001 0.000 0.217 224 G C 1.275 175.977 174.900 -0.329 0.000 1.138 224 G CA 1.331 46.270 45.100 -0.268 0.000 0.793 224 G HN 0.552 nan 8.290 nan 0.000 0.539 225 F N 1.024 121.011 119.950 0.062 0.000 2.732 225 F HA 0.413 4.939 4.527 -0.002 0.000 0.303 225 F C 2.426 178.149 175.800 -0.128 0.000 1.110 225 F CA 0.065 58.089 58.000 0.039 0.000 1.355 225 F CB 0.483 39.583 39.000 0.167 0.000 1.081 225 F HN 0.184 nan 8.300 nan 0.000 0.565 226 A N -0.264 122.538 122.820 -0.030 0.000 2.014 226 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 226 A C 2.286 179.814 177.584 -0.093 0.000 1.163 226 A CA 1.605 53.483 52.037 -0.265 0.000 0.652 226 A CB -0.728 18.241 19.000 -0.052 0.000 0.808 226 A HN 0.291 nan 8.150 nan 0.000 0.449 227 S N 0.699 116.364 115.700 -0.058 0.000 2.400 227 S HA -0.133 4.337 4.470 -0.001 0.000 0.232 227 S C 1.614 176.191 174.600 -0.038 0.000 1.025 227 S CA 1.519 59.707 58.200 -0.020 0.000 0.993 227 S CB -0.539 62.627 63.200 -0.058 0.000 0.808 227 S HN 0.560 nan 8.310 nan 0.000 0.478 228 L N -0.535 120.579 121.223 -0.182 0.000 2.376 228 L HA 0.101 4.441 4.340 -0.001 0.000 0.219 228 L C 0.658 177.280 176.870 -0.413 0.000 1.133 228 L CA 0.781 55.403 54.840 -0.363 0.000 0.816 228 L CB -0.496 41.224 42.059 -0.565 0.000 0.933 228 L HN 0.238 nan 8.230 nan 0.000 0.449 229 F N -1.061 118.911 119.950 0.037 0.000 2.837 229 F HA 0.144 4.671 4.527 -0.001 0.000 0.298 229 F C 1.381 177.104 175.800 -0.128 0.000 1.161 229 F CA -0.303 57.691 58.000 -0.010 0.000 1.353 229 F CB -0.246 38.724 39.000 -0.050 0.000 0.951 229 F HN -0.086 nan 8.300 nan 0.000 0.508 230 D N 0.427 120.855 120.400 0.047 0.000 2.323 230 D HA -0.070 4.569 4.640 -0.001 0.000 0.209 230 D C 2.154 178.394 176.300 -0.100 0.000 0.973 230 D CA 0.891 54.851 54.000 -0.067 0.000 0.874 230 D CB 0.401 41.243 40.800 0.070 0.000 0.930 230 D HN 0.090 nan 8.370 nan 0.000 0.521 231 K N -0.045 120.335 120.400 -0.033 0.000 2.186 231 K HA 0.040 4.359 4.320 -0.001 0.000 0.202 231 K C 1.494 178.086 176.600 -0.013 0.000 1.052 231 K CA 0.713 56.993 56.287 -0.011 0.000 0.965 231 K CB 0.214 32.730 32.500 0.027 0.000 0.746 231 K HN -0.106 nan 8.250 nan 0.000 0.457 232 Q N -0.479 119.318 119.800 -0.006 0.000 2.415 232 Q HA 0.239 4.578 4.340 -0.001 0.000 0.206 232 Q C 0.152 176.125 176.000 -0.045 0.000 0.946 232 Q CA 0.628 56.439 55.803 0.013 0.000 0.951 232 Q CB 0.656 29.439 28.738 0.075 0.000 1.026 232 Q HN 0.405 nan 8.270 nan 0.000 0.510 233 G N 0.728 109.461 108.800 -0.111 0.000 2.338 233 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.296 233 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.296 233 G C 0.310 175.125 174.900 -0.141 0.000 1.040 233 G CA 0.467 45.488 45.100 -0.131 0.000 1.004 233 G HN 0.379 nan 8.290 nan 0.000 0.509 234 L N -0.624 120.457 121.223 -0.237 0.000 2.200 234 L HA 0.431 4.771 4.340 -0.001 0.000 0.200 234 L C 1.366 178.213 176.870 -0.039 0.000 1.072 234 L CA 1.393 56.158 54.840 -0.126 0.000 0.787 234 L CB -0.158 41.851 42.059 -0.084 0.000 0.957 234 L HN 0.567 nan 8.230 nan 0.000 0.459 235 Y N -3.756 116.570 120.300 0.043 0.000 2.621 235 Y HA 0.508 5.058 4.550 -0.001 0.000 0.334 235 Y C 0.661 176.529 175.900 -0.054 0.000 1.074 235 Y CA -1.167 56.944 58.100 0.017 0.000 1.149 235 Y CB 0.217 38.721 38.460 0.073 0.000 1.302 235 Y HN -0.166 nan 8.280 nan 0.000 0.501 236 D N -1.213 119.252 120.400 0.109 0.000 2.269 236 D HA 0.009 4.649 4.640 -0.001 0.000 0.220 236 D C -0.126 175.994 176.300 -0.300 0.000 0.962 236 D CA 1.258 55.156 54.000 -0.171 0.000 0.884 236 D CB 0.206 40.838 40.800 -0.281 0.000 1.023 236 D HN 0.512 nan 8.370 nan 0.000 0.484 237 H N -0.168 118.985 119.070 0.138 0.000 2.637 237 H HA 0.389 4.944 4.556 -0.001 0.000 0.363 237 H C -0.681 174.704 175.328 0.096 0.000 1.131 237 H CA -0.537 55.588 56.048 0.129 0.000 1.183 237 H CB 2.523 32.329 29.762 0.073 0.000 1.637 237 H HN -0.062 nan 8.280 nan 0.000 0.531 238 L N 3.607 124.959 121.223 0.214 0.000 2.283 238 L HA 0.280 4.620 4.340 -0.001 0.000 0.281 238 L C -0.815 176.108 176.870 0.089 0.000 1.033 238 L CA -0.815 54.041 54.840 0.028 0.000 0.848 238 L CB 0.443 42.522 42.059 0.033 0.000 1.226 238 L HN 0.294 nan 8.230 nan 0.000 0.429 239 V N 6.536 126.497 119.914 0.079 0.000 2.277 239 V HA 0.262 4.382 4.120 -0.001 0.000 0.269 239 V C -1.708 174.433 176.094 0.078 0.000 1.036 239 V CA -1.084 61.278 62.300 0.104 0.000 0.821 239 V CB 0.952 32.863 31.823 0.146 0.000 1.052 239 V HN 0.643 nan 8.190 nan 0.000 0.462 240 P HA 0.022 nan 4.420 nan 0.000 0.229 240 P C 0.548 177.918 177.300 0.116 0.000 1.160 240 P CA 0.854 63.989 63.100 0.058 0.000 0.777 240 P CB 0.340 32.062 31.700 0.037 0.000 0.814 241 D N -1.495 118.986 120.400 0.135 0.000 2.395 241 D HA 0.085 4.724 4.640 -0.001 0.000 0.213 241 D C 1.600 178.005 176.300 0.174 0.000 1.110 241 D CA -0.208 53.900 54.000 0.179 0.000 0.835 241 D CB -0.062 40.813 40.800 0.126 0.000 0.965 241 D HN 0.033 nan 8.370 nan 0.000 0.505 242 L N 0.858 122.168 121.223 0.144 0.000 2.051 242 L HA -0.198 4.141 4.340 -0.001 0.000 0.214 242 L C 2.213 179.151 176.870 0.113 0.000 1.076 242 L CA 1.416 56.332 54.840 0.127 0.000 0.758 242 L CB -0.361 41.767 42.059 0.115 0.000 0.890 242 L HN -0.048 nan 8.230 nan 0.000 0.433 243 V N -0.723 119.265 119.914 0.122 0.000 2.295 243 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 243 V C 2.360 178.506 176.094 0.087 0.000 1.049 243 V CA 2.064 64.424 62.300 0.100 0.000 1.024 243 V CB -0.152 31.740 31.823 0.114 0.000 0.648 243 V HN 0.468 nan 8.190 nan 0.000 0.447 244 L N -0.553 120.743 121.223 0.122 0.000 2.083 244 L HA -0.238 4.102 4.340 -0.001 0.000 0.209 244 L C 2.703 179.660 176.870 0.145 0.000 1.083 244 L CA 1.983 56.906 54.840 0.139 0.000 0.752 244 L CB -0.665 41.476 42.059 0.136 0.000 0.899 244 L HN 0.402 nan 8.230 nan 0.000 0.433 245 Q N -0.295 119.608 119.800 0.172 0.000 2.084 245 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 245 Q C 2.207 178.114 176.000 -0.155 0.000 0.978 245 Q CA 1.537 57.320 55.803 -0.033 0.000 0.844 245 Q CB -0.359 28.429 28.738 0.082 0.000 0.898 245 Q HN 0.594 nan 8.270 nan 0.000 0.426 246 G N 0.026 108.793 108.800 -0.055 0.000 2.623 246 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.214 246 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.214 246 G C 1.283 176.148 174.900 -0.058 0.000 1.138 246 G CA 0.066 45.129 45.100 -0.060 0.000 0.794 246 G HN 0.192 nan 8.290 nan 0.000 0.535 247 I N -0.164 120.376 120.570 -0.049 0.000 2.406 247 I HA -0.017 4.152 4.170 -0.001 0.000 0.249 247 I C 2.717 178.786 176.117 -0.080 0.000 1.122 247 I CA 0.623 61.916 61.300 -0.011 0.000 1.431 247 I CB -0.132 37.874 38.000 0.009 0.000 1.087 247 I HN 0.084 nan 8.210 nan 0.000 0.424 248 R N 1.007 121.363 120.500 -0.240 0.000 2.066 248 R HA -0.168 4.171 4.340 -0.001 0.000 0.232 248 R C 2.282 178.379 176.300 -0.337 0.000 1.131 248 R CA 1.453 57.324 56.100 -0.382 0.000 0.955 248 R CB -0.103 29.727 30.300 -0.784 0.000 0.851 248 R HN 0.168 nan 8.270 nan 0.000 0.432 249 L N 0.791 121.825 121.223 -0.316 0.000 2.083 249 L HA -0.042 4.298 4.340 -0.001 0.000 0.209 249 L C 2.424 179.147 176.870 -0.245 0.000 1.083 249 L CA 1.979 56.633 54.840 -0.309 0.000 0.752 249 L CB -1.005 40.858 42.059 -0.327 0.000 0.899 249 L HN 0.309 nan 8.230 nan 0.000 0.433 250 A N -1.244 121.472 122.820 -0.174 0.000 2.014 250 A HA 0.049 4.368 4.320 -0.001 0.000 0.218 250 A C 2.397 179.713 177.584 -0.447 0.000 1.163 250 A CA 1.232 53.193 52.037 -0.125 0.000 0.652 250 A CB -0.529 18.528 19.000 0.096 0.000 0.808 250 A HN 0.354 nan 8.150 nan 0.000 0.449 251 A N -0.992 121.455 122.820 -0.622 0.000 2.016 251 A HA 0.080 4.400 4.320 -0.001 0.000 0.217 251 A C 2.111 179.338 177.584 -0.594 0.000 1.162 251 A CA 1.427 52.839 52.037 -1.042 0.000 0.662 251 A CB -0.390 18.240 19.000 -0.617 0.000 0.812 251 A HN 0.522 nan 8.150 nan 0.000 0.450 252 M N -1.333 118.031 119.600 -0.393 0.000 2.288 252 M HA 0.048 4.527 4.480 -0.001 0.000 0.266 252 M C 1.970 178.132 176.300 -0.231 0.000 1.072 252 M CA 1.278 56.412 55.300 -0.276 0.000 1.132 252 M CB -0.113 32.337 32.600 -0.249 0.000 1.386 252 M HN 0.411 nan 8.290 nan 0.000 0.432 253 M N -0.258 119.202 119.600 -0.235 0.000 2.319 253 M HA -0.076 4.403 4.480 -0.001 0.000 0.265 253 M C 0.680 176.889 176.300 -0.152 0.000 1.068 253 M CA 0.728 55.933 55.300 -0.158 0.000 1.118 253 M CB -0.121 32.409 32.600 -0.118 0.000 1.395 253 M HN 0.249 nan 8.290 nan 0.000 0.435 254 N N -0.848 117.707 118.700 -0.243 0.000 2.938 254 N HA 0.201 4.940 4.740 -0.001 0.000 0.335 254 N C 0.097 175.488 175.510 -0.198 0.000 1.358 254 N CA -0.085 52.853 53.050 -0.188 0.000 0.812 254 N CB 0.432 38.820 38.487 -0.165 0.000 1.233 254 N HN -0.012 nan 8.380 nan 0.000 0.593 255 T N 0.000 114.481 114.554 -0.122 0.000 3.816 255 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 255 T CA 0.000 62.051 62.100 -0.081 0.000 1.349 255 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658