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 2qow_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 0.000 174.914 174.900 0.023 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 Q N 0.005 119.822 119.800 0.029 0.000 3.249 2 Q HA 0.774 5.114 4.340 0.000 0.000 0.356 2 Q C -0.711 175.305 176.000 0.027 0.000 0.851 2 Q CA -1.012 54.802 55.803 0.018 0.000 0.846 2 Q CB 0.434 29.174 28.738 0.003 0.000 1.530 2 Q HN 0.675 nan 8.270 nan 0.000 0.443 3 K N -0.019 120.379 120.400 -0.005 0.000 6.098 3 K HA -0.104 4.216 4.320 0.000 0.000 0.538 3 K C -0.550 176.047 176.600 -0.006 0.000 1.338 3 K CA 0.185 56.457 56.287 -0.025 0.000 1.473 3 K CB -1.272 31.241 32.500 0.022 0.000 1.815 3 K HN 0.414 nan 8.250 nan 0.000 0.359 4 V N 2.558 122.447 119.914 -0.042 0.000 3.178 4 V HA -0.082 4.038 4.120 0.000 0.000 0.306 4 V C 0.757 176.853 176.094 0.002 0.000 1.107 4 V CA 0.148 62.443 62.300 -0.010 0.000 1.195 4 V CB 0.576 32.376 31.823 -0.038 0.000 0.993 4 V HN 0.603 nan 8.190 nan 0.000 0.493 5 H N 7.894 126.928 119.070 -0.059 0.000 3.226 5 H HA 0.178 4.734 4.556 0.000 0.000 0.260 5 H C -1.555 173.681 175.328 -0.153 0.000 0.967 5 H CA -1.450 54.549 56.048 -0.081 0.000 1.435 5 H CB 0.676 30.437 29.762 -0.002 0.000 1.533 5 H HN 0.461 nan 8.280 nan 0.000 0.525 6 P HA -0.128 nan 4.420 nan 0.000 0.236 6 P C 0.327 177.349 177.300 -0.464 0.000 1.172 6 P CA 0.919 63.741 63.100 -0.463 0.000 0.759 6 P CB 0.536 31.954 31.700 -0.471 0.000 0.843 7 N N 0.144 118.357 118.700 -0.811 0.000 2.622 7 N HA 0.039 4.779 4.740 0.000 0.000 0.213 7 N C 2.143 177.453 175.510 -0.332 0.000 1.037 7 N CA 1.191 53.921 53.050 -0.532 0.000 0.999 7 N CB -0.954 37.240 38.487 -0.488 0.000 1.342 7 N HN -0.114 nan 8.380 nan 0.000 0.465 8 G N 1.338 110.029 108.800 -0.182 0.000 2.513 8 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 8 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 8 G C 1.478 176.328 174.900 -0.083 0.000 1.160 8 G CA 1.291 46.394 45.100 0.006 0.000 0.767 8 G HN 0.399 nan 8.290 nan 0.000 0.571 9 I N 0.784 121.304 120.570 -0.083 0.000 2.315 9 I HA -0.133 4.037 4.170 0.000 0.000 0.251 9 I C 2.444 178.506 176.117 -0.091 0.000 1.125 9 I CA 1.122 62.379 61.300 -0.072 0.000 1.392 9 I CB -0.103 37.846 38.000 -0.085 0.000 1.065 9 I HN 0.087 nan 8.210 nan 0.000 0.424 10 R N -0.200 120.218 120.500 -0.136 0.000 2.310 10 R HA 0.134 4.474 4.340 0.000 0.000 0.202 10 R C 2.024 178.222 176.300 -0.169 0.000 0.933 10 R CA 0.172 56.196 56.100 -0.127 0.000 1.054 10 R CB -0.244 29.978 30.300 -0.130 0.000 0.985 10 R HN 0.402 nan 8.270 nan 0.000 0.489 11 L N 0.115 121.188 121.223 -0.250 0.000 2.197 11 L HA -0.208 4.132 4.340 0.000 0.000 0.215 11 L C 2.357 179.068 176.870 -0.265 0.000 1.095 11 L CA 1.520 56.063 54.840 -0.494 0.000 0.764 11 L CB -0.791 40.882 42.059 -0.644 0.000 0.897 11 L HN 0.332 nan 8.230 nan 0.000 0.436 12 G N 0.532 109.295 108.800 -0.062 0.000 2.484 12 G HA2 -0.118 3.842 3.960 0.000 0.000 0.215 12 G HA3 -0.118 3.842 3.960 0.000 0.000 0.215 12 G C 0.875 175.808 174.900 0.055 0.000 1.219 12 G CA 1.111 46.246 45.100 0.060 0.000 0.791 12 G HN 0.262 nan 8.290 nan 0.000 0.550 13 I N -2.695 117.878 120.570 0.006 0.000 3.445 13 I HA 0.484 4.654 4.170 0.000 0.000 0.303 13 I C 1.515 177.619 176.117 -0.022 0.000 1.129 13 I CA -0.383 60.922 61.300 0.009 0.000 0.989 13 I CB 0.932 38.940 38.000 0.012 0.000 1.314 13 I HN 0.881 nan 8.210 nan 0.000 0.488 14 V N -1.861 118.043 119.914 -0.016 0.000 2.724 14 V HA -0.245 3.876 4.120 0.000 0.000 0.137 14 V C -0.146 175.916 176.094 -0.052 0.000 0.474 14 V CA 2.047 64.326 62.300 -0.035 0.000 1.226 14 V CB -2.575 29.220 31.823 -0.047 0.000 1.428 14 V HN 1.199 nan 8.190 nan 0.000 1.010 15 K N 0.742 121.112 120.400 -0.051 0.000 2.592 15 K HA 0.592 4.912 4.320 0.000 0.000 0.265 15 K C -2.436 174.119 176.600 -0.074 0.000 1.006 15 K CA -0.597 55.642 56.287 -0.081 0.000 0.907 15 K CB 2.201 34.621 32.500 -0.133 0.000 1.309 15 K HN 0.343 nan 8.250 nan 0.000 0.452 16 P HA 0.233 nan 4.420 nan 0.000 0.289 16 P C -0.568 176.751 177.300 0.033 0.000 1.299 16 P CA -0.552 62.591 63.100 0.072 0.000 0.766 16 P CB 0.625 32.382 31.700 0.096 0.000 1.226 17 W N 1.044 122.367 121.300 0.037 0.000 2.335 17 W HA 0.129 4.789 4.660 0.000 0.000 0.307 17 W C 0.263 176.822 176.519 0.067 0.000 1.117 17 W CA -0.114 57.257 57.345 0.044 0.000 1.228 17 W CB 0.767 30.243 29.460 0.028 0.000 1.240 17 W HN 0.358 nan 8.180 nan 0.000 0.468 18 N N 1.905 120.713 118.700 0.180 0.000 2.551 18 N HA -0.058 4.682 4.740 0.000 0.000 0.199 18 N C -0.636 175.037 175.510 0.270 0.000 1.277 18 N CA 0.567 53.722 53.050 0.175 0.000 0.870 18 N CB 0.108 38.654 38.487 0.098 0.000 1.028 18 N HN 0.067 nan 8.380 nan 0.000 0.452 19 S N -0.931 114.988 115.700 0.365 0.000 2.742 19 S HA -0.012 4.458 4.470 0.000 0.000 0.159 19 S C -0.870 173.893 174.600 0.271 0.000 0.676 19 S CA -0.827 57.635 58.200 0.438 0.000 0.897 19 S CB 0.148 63.655 63.200 0.511 0.000 1.530 19 S HN 0.212 nan 8.310 nan 0.000 0.465 20 T N 4.601 119.340 114.554 0.307 0.000 2.744 20 T HA 0.741 5.091 4.350 0.000 0.000 0.291 20 T C -0.932 173.932 174.700 0.273 0.000 0.957 20 T CA -0.075 62.086 62.100 0.101 0.000 1.002 20 T CB 0.234 69.180 68.868 0.130 0.000 0.919 20 T HN 0.674 nan 8.240 nan 0.000 0.468 21 W N 3.890 125.241 121.300 0.084 0.000 3.955 21 W HA 0.334 4.995 4.660 0.000 0.000 0.268 21 W C -2.592 174.033 176.519 0.177 0.000 1.249 21 W CA -1.842 55.573 57.345 0.117 0.000 1.211 21 W CB -0.368 29.155 29.460 0.106 0.000 1.236 21 W HN 0.559 nan 8.180 nan 0.000 0.568 22 F N 3.012 123.086 119.950 0.207 0.000 2.403 22 F HA 0.837 5.364 4.527 0.000 0.000 0.326 22 F C -0.386 175.572 175.800 0.263 0.000 1.081 22 F CA -0.224 57.819 58.000 0.073 0.000 1.041 22 F CB 1.612 40.594 39.000 -0.029 0.000 1.234 22 F HN 0.641 nan 8.300 nan 0.000 0.503 23 A N 3.008 125.182 122.820 -1.077 0.000 2.587 23 A HA 0.458 4.778 4.320 0.000 0.000 0.293 23 A C -1.380 175.547 177.584 -1.096 0.000 1.087 23 A CA -0.903 50.763 52.037 -0.620 0.000 0.692 23 A CB 1.099 20.209 19.000 0.183 0.000 1.291 23 A HN 0.625 nan 8.150 nan 0.000 0.407 24 N N 1.617 120.046 118.700 -0.451 0.000 2.968 24 N HA 0.302 5.042 4.740 0.000 0.000 0.271 24 N C 0.789 176.211 175.510 -0.146 0.000 1.174 24 N CA 1.163 54.050 53.050 -0.270 0.000 1.096 24 N CB -0.326 38.112 38.487 -0.082 0.000 1.403 24 N HN 0.695 nan 8.380 nan 0.000 0.522 25 T N 0.769 115.199 114.554 -0.207 0.000 12.865 25 T HA -0.474 3.876 4.350 0.000 0.000 0.419 25 T C 1.647 176.387 174.700 0.067 0.000 1.441 25 T CA 2.751 64.812 62.100 -0.065 0.000 2.371 25 T CB -0.963 67.889 68.868 -0.027 0.000 2.828 25 T HN 0.702 nan 8.240 nan 0.000 0.716 26 K N 2.878 123.304 120.400 0.042 0.000 1.988 26 K HA -0.302 4.018 4.320 0.000 0.000 0.231 26 K C 1.760 178.411 176.600 0.085 0.000 1.044 26 K CA 2.701 59.022 56.287 0.056 0.000 1.013 26 K CB -0.740 31.779 32.500 0.031 0.000 0.736 26 K HN 0.690 nan 8.250 nan 0.000 0.446 27 E N 0.187 120.432 120.200 0.074 0.000 2.401 27 E HA -0.149 4.201 4.350 0.000 0.000 0.199 27 E C 1.747 178.435 176.600 0.147 0.000 1.023 27 E CA 0.849 57.296 56.400 0.079 0.000 0.859 27 E CB -0.668 29.061 29.700 0.049 0.000 0.780 27 E HN 0.450 nan 8.360 nan 0.000 0.523 28 F N 1.938 121.895 119.950 0.011 0.000 2.115 28 F HA -0.228 4.299 4.527 0.000 0.000 0.300 28 F C 2.267 178.122 175.800 0.092 0.000 1.092 28 F CA 1.383 59.419 58.000 0.060 0.000 1.245 28 F CB -0.807 38.183 39.000 -0.017 0.000 0.995 28 F HN 0.131 nan 8.300 nan 0.000 0.481 29 A N 0.143 122.996 122.820 0.055 0.000 1.858 29 A HA -0.237 4.083 4.320 0.000 0.000 0.216 29 A C 1.839 179.392 177.584 -0.052 0.000 1.190 29 A CA 2.150 54.159 52.037 -0.046 0.000 0.617 29 A CB -1.210 17.798 19.000 0.014 0.000 0.827 29 A HN 0.475 nan 8.150 nan 0.000 0.443 30 D N -0.639 119.758 120.400 -0.006 0.000 2.224 30 D HA -0.079 4.561 4.640 0.000 0.000 0.205 30 D C 1.677 177.968 176.300 -0.015 0.000 0.965 30 D CA 1.081 55.076 54.000 -0.008 0.000 0.852 30 D CB -0.318 40.483 40.800 0.002 0.000 0.947 30 D HN 0.535 nan 8.370 nan 0.000 0.494 31 N N -0.028 118.670 118.700 -0.003 0.000 2.084 31 N HA -0.057 4.683 4.740 0.000 0.000 0.190 31 N C 1.555 177.055 175.510 -0.016 0.000 1.030 31 N CA 0.603 53.636 53.050 -0.027 0.000 0.849 31 N CB -0.058 38.501 38.487 0.119 0.000 1.012 31 N HN 0.093 nan 8.380 nan 0.000 0.423 32 L N 0.159 121.403 121.223 0.036 0.000 2.131 32 L HA -0.181 4.159 4.340 0.000 0.000 0.210 32 L C 1.810 178.720 176.870 0.067 0.000 1.092 32 L CA 1.027 55.913 54.840 0.078 0.000 0.759 32 L CB -0.340 41.688 42.059 -0.053 0.000 0.903 32 L HN 0.254 nan 8.230 nan 0.000 0.435 33 D N -0.451 119.967 120.400 0.029 0.000 2.133 33 D HA -0.212 4.428 4.640 0.000 0.000 0.195 33 D C 2.306 178.684 176.300 0.130 0.000 0.997 33 D CA 1.597 55.643 54.000 0.077 0.000 0.840 33 D CB 0.031 40.853 40.800 0.037 0.000 0.947 33 D HN 0.384 nan 8.370 nan 0.000 0.452 34 S N 0.229 115.954 115.700 0.041 0.000 2.359 34 S HA -0.256 4.214 4.470 0.000 0.000 0.223 34 S C 1.705 176.325 174.600 0.033 0.000 1.039 34 S CA 1.783 59.984 58.200 0.002 0.000 1.042 34 S CB -0.844 62.305 63.200 -0.085 0.000 0.915 34 S HN 0.212 nan 8.310 nan 0.000 0.439 35 D N 1.430 121.861 120.400 0.052 0.000 2.126 35 D HA -0.130 4.510 4.640 0.000 0.000 0.190 35 D C 1.459 177.838 176.300 0.131 0.000 1.001 35 D CA 1.580 55.637 54.000 0.095 0.000 0.841 35 D CB -0.678 40.221 40.800 0.165 0.000 0.949 35 D HN 0.435 nan 8.370 nan 0.000 0.446 36 F N 1.579 121.544 119.950 0.026 0.000 2.027 36 F HA -0.272 4.255 4.527 0.000 0.000 0.297 36 F C 1.994 177.812 175.800 0.029 0.000 1.129 36 F CA 1.773 59.790 58.000 0.027 0.000 1.195 36 F CB -0.291 38.719 39.000 0.017 0.000 0.960 36 F HN -0.178 nan 8.300 nan 0.000 0.485 37 K N -0.126 120.238 120.400 -0.061 0.000 2.103 37 K HA -0.160 4.160 4.320 0.000 0.000 0.207 37 K C 2.022 178.551 176.600 -0.117 0.000 1.048 37 K CA 2.020 58.207 56.287 -0.166 0.000 0.930 37 K CB -0.573 31.923 32.500 -0.007 0.000 0.716 37 K HN 0.462 nan 8.250 nan 0.000 0.444 38 V N -1.121 118.760 119.914 -0.055 0.000 2.346 38 V HA -0.101 4.019 4.120 0.000 0.000 0.244 38 V C 2.096 178.214 176.094 0.041 0.000 1.037 38 V CA 0.905 63.193 62.300 -0.020 0.000 1.029 38 V CB -0.519 31.285 31.823 -0.032 0.000 0.663 38 V HN 0.146 nan 8.190 nan 0.000 0.454 39 R N 1.359 121.866 120.500 0.013 0.000 2.080 39 R HA -0.228 4.112 4.340 0.000 0.000 0.236 39 R C 2.619 178.911 176.300 -0.012 0.000 1.137 39 R CA 2.316 58.430 56.100 0.023 0.000 0.943 39 R CB -0.747 29.575 30.300 0.036 0.000 0.846 39 R HN 0.911 nan 8.270 nan 0.000 0.431 40 Q N -0.447 119.292 119.800 -0.102 0.000 2.297 40 Q HA -0.219 4.121 4.340 0.000 0.000 0.208 40 Q C 1.828 177.789 176.000 -0.066 0.000 0.981 40 Q CA 1.637 57.358 55.803 -0.137 0.000 0.876 40 Q CB -0.513 28.034 28.738 -0.319 0.000 0.921 40 Q HN 0.481 nan 8.270 nan 0.000 0.446 41 Y N 1.285 121.509 120.300 -0.128 0.000 2.114 41 Y HA -0.147 4.403 4.550 0.000 0.000 0.284 41 Y C 1.948 177.811 175.900 -0.061 0.000 1.119 41 Y CA 1.177 59.223 58.100 -0.089 0.000 1.108 41 Y CB -0.192 38.220 38.460 -0.079 0.000 0.995 41 Y HN 0.047 nan 8.280 nan 0.000 0.491 42 L N 0.418 121.644 121.223 0.005 0.000 2.197 42 L HA -0.267 4.073 4.340 0.000 0.000 0.215 42 L C 2.161 178.940 176.870 -0.151 0.000 1.095 42 L CA 2.367 57.156 54.840 -0.085 0.000 0.764 42 L CB -1.975 40.115 42.059 0.051 0.000 0.897 42 L HN 0.413 nan 8.230 nan 0.000 0.436 43 T N -1.010 113.471 114.554 -0.120 0.000 2.833 43 T HA -0.160 4.190 4.350 0.000 0.000 0.269 43 T C 2.029 176.642 174.700 -0.145 0.000 1.054 43 T CA 0.998 63.034 62.100 -0.107 0.000 1.135 43 T CB 0.112 68.931 68.868 -0.081 0.000 0.869 43 T HN 0.278 nan 8.240 nan 0.000 0.466 44 K N 0.792 121.061 120.400 -0.218 0.000 2.044 44 K HA 0.061 4.381 4.320 0.000 0.000 0.204 44 K C 2.391 178.847 176.600 -0.240 0.000 1.045 44 K CA 0.747 56.904 56.287 -0.217 0.000 0.951 44 K CB -0.058 32.301 32.500 -0.235 0.000 0.738 44 K HN 0.336 nan 8.250 nan 0.000 0.443 45 E N 0.489 120.463 120.200 -0.376 0.000 2.204 45 E HA -0.083 4.267 4.350 0.000 0.000 0.194 45 E C 0.908 177.408 176.600 -0.166 0.000 0.989 45 E CA 0.649 56.877 56.400 -0.288 0.000 0.824 45 E CB 0.284 29.752 29.700 -0.387 0.000 0.756 45 E HN 0.116 nan 8.360 nan 0.000 0.477 46 L N 0.099 121.231 121.223 -0.153 0.000 3.062 46 L HA 0.278 4.618 4.340 0.000 0.000 0.255 46 L C 1.598 178.421 176.870 -0.078 0.000 1.274 46 L CA 0.002 54.788 54.840 -0.089 0.000 1.047 46 L CB -0.639 41.383 42.059 -0.063 0.000 1.402 46 L HN -0.075 nan 8.230 nan 0.000 0.550 47 A N 1.641 124.407 122.820 -0.090 0.000 1.892 47 A HA -0.202 4.118 4.320 0.000 0.000 0.218 47 A C 2.157 179.706 177.584 -0.058 0.000 1.188 47 A CA 1.958 53.949 52.037 -0.076 0.000 0.631 47 A CB -0.148 18.806 19.000 -0.077 0.000 0.822 47 A HN 0.542 nan 8.150 nan 0.000 0.447 48 K N -0.822 119.547 120.400 -0.051 0.000 2.393 48 K HA 0.422 4.742 4.320 0.000 0.000 0.193 48 K C 1.644 178.224 176.600 -0.033 0.000 1.026 48 K CA 0.875 57.139 56.287 -0.039 0.000 1.064 48 K CB -0.177 32.302 32.500 -0.035 0.000 0.833 48 K HN 0.242 nan 8.250 nan 0.000 0.521 49 A N 1.887 124.686 122.820 -0.036 0.000 2.076 49 A HA -0.102 4.218 4.320 0.000 0.000 0.220 49 A C 0.833 178.406 177.584 -0.019 0.000 1.160 49 A CA 1.178 53.199 52.037 -0.026 0.000 0.653 49 A CB -0.601 18.383 19.000 -0.028 0.000 0.801 49 A HN 0.511 nan 8.150 nan 0.000 0.455 50 S N -2.119 113.568 115.700 -0.023 0.000 3.706 50 S HA -0.141 4.329 4.470 0.000 0.000 0.363 50 S C -0.129 174.468 174.600 -0.006 0.000 0.999 50 S CA 0.457 58.647 58.200 -0.018 0.000 1.143 50 S CB -2.696 60.495 63.200 -0.015 0.000 0.902 50 S HN 1.548 nan 8.310 nan 0.000 0.476 51 V N 1.525 121.437 119.914 -0.004 0.000 2.465 51 V HA 0.681 4.801 4.120 0.000 0.000 0.279 51 V C 1.145 177.248 176.094 0.016 0.000 1.045 51 V CA 0.414 62.725 62.300 0.019 0.000 0.938 51 V CB 1.735 33.573 31.823 0.024 0.000 0.986 51 V HN 0.841 nan 8.190 nan 0.000 0.467 52 S N 7.947 123.667 115.700 0.034 0.000 2.407 52 S HA 0.318 4.788 4.470 0.000 0.000 0.160 52 S C 1.025 175.622 174.600 -0.005 0.000 1.066 52 S CA -0.239 57.961 58.200 -0.000 0.000 1.501 52 S CB -0.248 62.943 63.200 -0.015 0.000 0.675 52 S HN 0.786 nan 8.310 nan 0.000 0.421 53 R N 0.714 121.183 120.500 -0.053 0.000 2.995 53 R HA 0.495 4.835 4.340 0.000 0.000 0.287 53 R C -0.281 176.066 176.300 0.079 0.000 1.168 53 R CA 0.453 56.501 56.100 -0.087 0.000 1.183 53 R CB -0.194 29.853 30.300 -0.420 0.000 1.157 53 R HN 0.715 nan 8.270 nan 0.000 0.577 54 I N -0.099 120.536 120.570 0.109 0.000 2.447 54 I HA -0.007 4.164 4.170 0.000 0.000 0.234 54 I C -1.379 174.827 176.117 0.148 0.000 1.587 54 I CA -0.314 61.081 61.300 0.157 0.000 1.036 54 I CB 0.502 38.564 38.000 0.103 0.000 1.594 54 I HN 0.181 nan 8.210 nan 0.000 0.444 55 V N 5.428 125.451 119.914 0.183 0.000 2.924 55 V HA 0.277 4.397 4.120 0.000 0.000 0.305 55 V C 0.804 177.006 176.094 0.181 0.000 1.073 55 V CA 0.116 62.533 62.300 0.195 0.000 1.098 55 V CB 1.523 33.476 31.823 0.217 0.000 1.000 55 V HN 0.448 nan 8.190 nan 0.000 0.484 56 I N 1.851 122.548 120.570 0.212 0.000 2.954 56 I HA 0.319 4.489 4.170 0.000 0.000 0.312 56 I C 0.280 176.481 176.117 0.140 0.000 1.391 56 I CA -0.257 61.124 61.300 0.136 0.000 0.906 56 I CB 0.086 38.135 38.000 0.082 0.000 2.079 56 I HN 0.607 nan 8.210 nan 0.000 0.618 57 E N 3.705 124.020 120.200 0.191 0.000 2.480 57 E HA 0.081 4.431 4.350 0.000 0.000 0.258 57 E C -0.178 176.453 176.600 0.051 0.000 0.984 57 E CA 0.329 56.868 56.400 0.231 0.000 0.930 57 E CB 0.650 30.464 29.700 0.190 0.000 0.936 57 E HN 0.423 nan 8.360 nan 0.000 0.466 58 R N 4.991 125.483 120.500 -0.013 0.000 2.287 58 R HA 0.219 4.559 4.340 0.000 0.000 0.316 58 R C -1.901 174.414 176.300 0.026 0.000 1.050 58 R CA -1.465 54.541 56.100 -0.158 0.000 0.983 58 R CB 0.938 30.884 30.300 -0.589 0.000 1.140 58 R HN 0.436 nan 8.270 nan 0.000 0.528 59 P HA 0.003 nan 4.420 nan 0.000 0.338 59 P C -0.429 176.897 177.300 0.043 0.000 1.428 59 P CA -0.242 62.894 63.100 0.059 0.000 0.867 59 P CB 0.353 32.078 31.700 0.041 0.000 2.125 60 A N 0.103 122.943 122.820 0.034 0.000 2.437 60 A HA 0.186 4.506 4.320 0.000 0.000 0.303 60 A C 0.706 178.292 177.584 0.003 0.000 1.324 60 A CA -0.291 51.762 52.037 0.026 0.000 0.983 60 A CB -0.966 18.050 19.000 0.028 0.000 1.142 60 A HN 0.455 nan 8.150 nan 0.000 0.541 61 K N 0.465 120.859 120.400 -0.010 0.000 3.274 61 K HA -0.170 4.150 4.320 0.000 0.000 0.305 61 K C 0.204 176.778 176.600 -0.043 0.000 1.225 61 K CA 1.510 57.780 56.287 -0.029 0.000 0.904 61 K CB -2.280 30.209 32.500 -0.018 0.000 1.227 61 K HN 0.703 nan 8.250 nan 0.000 0.453 62 S N -0.213 115.460 115.700 -0.044 0.000 2.751 62 S HA 0.831 5.301 4.470 0.000 0.000 0.310 62 S C 0.050 174.604 174.600 -0.077 0.000 1.128 62 S CA -0.929 57.242 58.200 -0.049 0.000 0.931 62 S CB 1.924 65.109 63.200 -0.025 0.000 1.177 62 S HN 0.242 nan 8.310 nan 0.000 0.530 63 I N 1.052 121.580 120.570 -0.069 0.000 2.534 63 I HA 0.446 4.616 4.170 0.000 0.000 0.286 63 I C -0.480 175.614 176.117 -0.039 0.000 1.094 63 I CA -0.522 60.727 61.300 -0.085 0.000 1.055 63 I CB 1.756 39.691 38.000 -0.109 0.000 1.225 63 I HN 0.348 nan 8.210 nan 0.000 0.435 64 R N 5.172 125.664 120.500 -0.013 0.000 4.518 64 R HA 0.351 4.691 4.340 0.000 0.000 0.243 64 R C -0.861 175.455 176.300 0.027 0.000 1.720 64 R CA -0.366 55.743 56.100 0.015 0.000 1.526 64 R CB -0.363 29.960 30.300 0.039 0.000 1.425 64 R HN 0.525 nan 8.270 nan 0.000 0.787 65 V N 2.615 122.537 119.914 0.012 0.000 2.506 65 V HA -0.040 4.080 4.120 0.000 0.000 0.296 65 V C 0.642 176.758 176.094 0.037 0.000 1.004 65 V CA 0.774 63.091 62.300 0.029 0.000 1.150 65 V CB -0.138 31.695 31.823 0.017 0.000 0.911 65 V HN 0.676 nan 8.190 nan 0.000 0.476 66 T N 4.190 118.782 114.554 0.064 0.000 2.925 66 T HA 0.833 5.183 4.350 0.000 0.000 0.285 66 T C -0.581 174.157 174.700 0.065 0.000 1.021 66 T CA -0.748 61.381 62.100 0.048 0.000 1.042 66 T CB 1.991 70.910 68.868 0.086 0.000 1.037 66 T HN 0.354 nan 8.240 nan 0.000 0.481 67 I N 1.509 122.070 120.570 -0.015 0.000 2.607 67 I HA 0.253 4.423 4.170 0.000 0.000 0.290 67 I C -0.344 175.720 176.117 -0.088 0.000 1.129 67 I CA -0.873 60.442 61.300 0.026 0.000 1.042 67 I CB 2.227 40.236 38.000 0.015 0.000 1.242 67 I HN 0.765 nan 8.210 nan 0.000 0.421 68 H N 3.999 123.077 119.070 0.014 0.000 2.375 68 H HA 0.148 4.704 4.556 0.000 0.000 0.230 68 H C 0.168 175.497 175.328 0.001 0.000 1.511 68 H CA -0.217 55.836 56.048 0.009 0.000 1.215 68 H CB 0.960 30.728 29.762 0.010 0.000 1.580 68 H HN 0.477 nan 8.280 nan 0.000 0.537 69 T N -0.112 114.478 114.554 0.059 0.000 2.919 69 T HA 0.251 4.601 4.350 0.000 0.000 0.302 69 T C 1.461 176.176 174.700 0.026 0.000 1.031 69 T CA 0.065 62.185 62.100 0.034 0.000 1.127 69 T CB 0.998 69.872 68.868 0.010 0.000 0.952 69 T HN 0.550 nan 8.240 nan 0.000 0.540 70 A N 5.658 128.489 122.820 0.018 0.000 1.858 70 A HA 0.072 4.392 4.320 0.000 0.000 0.216 70 A C 1.305 178.892 177.584 0.005 0.000 1.190 70 A CA 1.032 53.076 52.037 0.011 0.000 0.617 70 A CB -0.222 18.780 19.000 0.003 0.000 0.827 70 A HN 0.847 nan 8.150 nan 0.000 0.443 71 R N -0.161 120.339 120.500 -0.000 0.000 2.294 71 R HA 0.294 4.634 4.340 0.000 0.000 0.319 71 R C -2.089 174.208 176.300 -0.005 0.000 0.984 71 R CA -1.870 54.228 56.100 -0.004 0.000 0.861 71 R CB 1.385 31.681 30.300 -0.007 0.000 1.104 71 R HN 0.306 nan 8.270 nan 0.000 0.451 72 P HA -0.132 nan 4.420 nan 0.000 0.206 72 P C 1.294 178.589 177.300 -0.008 0.000 1.212 72 P CA 1.168 64.262 63.100 -0.009 0.000 0.919 72 P CB -0.053 31.642 31.700 -0.009 0.000 0.755 73 G N 0.631 109.427 108.800 -0.007 0.000 2.596 73 G HA2 -0.318 3.642 3.960 0.000 0.000 0.223 73 G HA3 -0.318 3.642 3.960 0.000 0.000 0.223 73 G C 1.720 176.615 174.900 -0.008 0.000 1.120 73 G CA 0.949 46.045 45.100 -0.007 0.000 0.752 73 G HN 0.345 nan 8.290 nan 0.000 0.596 74 I N 0.459 121.024 120.570 -0.009 0.000 2.423 74 I HA -0.121 4.049 4.170 0.000 0.000 0.254 74 I C 1.643 177.754 176.117 -0.011 0.000 1.151 74 I CA 0.883 62.177 61.300 -0.010 0.000 1.421 74 I CB 0.225 38.218 38.000 -0.012 0.000 1.079 74 I HN 0.088 nan 8.210 nan 0.000 0.431 75 V N 1.063 120.971 119.914 -0.010 0.000 3.483 75 V HA 0.112 4.232 4.120 0.000 0.000 0.301 75 V C 1.391 177.482 176.094 -0.005 0.000 1.389 75 V CA 0.085 62.380 62.300 -0.008 0.000 1.101 75 V CB 0.267 32.085 31.823 -0.008 0.000 0.971 75 V HN 0.259 nan 8.190 nan 0.000 0.434 76 I N -0.064 120.502 120.570 -0.006 0.000 3.534 76 I HA 0.568 4.738 4.170 0.000 0.000 0.251 76 I C 1.197 177.312 176.117 -0.003 0.000 1.136 76 I CA 1.235 62.532 61.300 -0.004 0.000 1.475 76 I CB -0.925 37.072 38.000 -0.006 0.000 1.526 76 I HN 0.369 nan 8.210 nan 0.000 0.454 77 G N 2.679 111.476 108.800 -0.004 0.000 2.746 77 G HA2 -0.185 3.775 3.960 0.000 0.000 0.685 77 G HA3 -0.185 3.775 3.960 0.000 0.000 0.685 77 G C -0.244 174.654 174.900 -0.003 0.000 1.350 77 G CA -0.269 44.828 45.100 -0.004 0.000 0.837 77 G HN 0.639 nan 8.290 nan 0.000 0.564 78 K N 0.583 120.981 120.400 -0.003 0.000 2.524 78 K HA 0.361 4.681 4.320 0.000 0.000 0.279 78 K C 0.609 177.207 176.600 -0.002 0.000 0.993 78 K CA 0.771 57.056 56.287 -0.003 0.000 1.030 78 K CB 0.269 32.767 32.500 -0.003 0.000 0.891 78 K HN 0.895 nan 8.250 nan 0.000 0.488 79 K N 2.384 122.783 120.400 -0.002 0.000 3.777 79 K HA -0.222 4.098 4.320 0.000 0.000 0.276 79 K C 0.248 176.847 176.600 -0.002 0.000 0.877 79 K CA 0.801 57.087 56.287 -0.002 0.000 0.724 79 K CB -2.133 30.366 32.500 -0.002 0.000 1.589 79 K HN 1.139 nan 8.250 nan 0.000 0.444 80 G N 0.911 109.710 108.800 -0.002 0.000 2.222 80 G HA2 -0.279 3.681 3.960 0.000 0.000 0.234 80 G HA3 -0.279 3.681 3.960 0.000 0.000 0.234 80 G C 0.323 175.223 174.900 -0.000 0.000 0.698 80 G CA 0.611 45.710 45.100 -0.002 0.000 1.094 80 G HN 0.603 nan 8.290 nan 0.000 0.316 81 E N 0.581 120.781 120.200 0.000 0.000 2.182 81 E HA 0.055 4.405 4.350 0.000 0.000 0.195 81 E C 1.993 178.596 176.600 0.005 0.000 0.933 81 E CA 0.838 57.239 56.400 0.002 0.000 0.940 81 E CB -0.029 29.672 29.700 0.001 0.000 0.945 81 E HN 0.385 nan 8.360 nan 0.000 0.477 82 D N 0.765 121.168 120.400 0.005 0.000 2.228 82 D HA -0.138 4.502 4.640 0.000 0.000 0.203 82 D C 1.797 178.106 176.300 0.015 0.000 0.988 82 D CA 1.051 55.057 54.000 0.010 0.000 0.864 82 D CB 0.082 40.885 40.800 0.005 0.000 0.928 82 D HN 0.072 nan 8.370 nan 0.000 0.469 83 V N 2.140 122.059 119.914 0.008 0.000 2.276 83 V HA -0.250 3.870 4.120 0.000 0.000 0.224 83 V C 2.327 178.427 176.094 0.010 0.000 0.988 83 V CA 1.587 63.892 62.300 0.007 0.000 1.003 83 V CB -0.651 31.173 31.823 0.002 0.000 0.653 83 V HN 0.063 nan 8.190 nan 0.000 0.478 84 E N -0.137 120.066 120.200 0.005 0.000 2.273 84 E HA -0.241 4.109 4.350 0.000 0.000 0.198 84 E C 1.975 178.579 176.600 0.008 0.000 1.002 84 E CA 1.229 57.630 56.400 0.003 0.000 0.828 84 E CB -0.405 29.294 29.700 -0.001 0.000 0.747 84 E HN 0.576 nan 8.360 nan 0.000 0.491 85 K N 0.618 121.027 120.400 0.016 0.000 1.965 85 K HA -0.121 4.199 4.320 0.000 0.000 0.218 85 K C 2.171 178.798 176.600 0.045 0.000 1.048 85 K CA 1.284 57.587 56.287 0.026 0.000 0.960 85 K CB -0.221 32.296 32.500 0.029 0.000 0.732 85 K HN 0.076 nan 8.250 nan 0.000 0.444 86 L N 1.156 122.420 121.223 0.068 0.000 2.450 86 L HA -0.099 4.241 4.340 0.000 0.000 0.224 86 L C 2.599 179.501 176.870 0.053 0.000 1.149 86 L CA 0.407 55.322 54.840 0.125 0.000 0.816 86 L CB -0.542 41.604 42.059 0.145 0.000 0.932 86 L HN 0.228 nan 8.230 nan 0.000 0.449 87 R N 1.334 121.844 120.500 0.017 0.000 2.070 87 R HA -0.160 4.180 4.340 0.000 0.000 0.227 87 R C 2.253 178.528 176.300 -0.043 0.000 1.147 87 R CA 1.515 57.608 56.100 -0.012 0.000 0.924 87 R CB -0.390 29.905 30.300 -0.009 0.000 0.827 87 R HN 0.134 nan 8.270 nan 0.000 0.431 88 K N 0.829 121.205 120.400 -0.040 0.000 2.077 88 K HA -0.160 4.160 4.320 0.000 0.000 0.213 88 K C 2.071 178.612 176.600 -0.099 0.000 1.051 88 K CA 2.036 58.290 56.287 -0.056 0.000 0.929 88 K CB -0.723 31.752 32.500 -0.042 0.000 0.715 88 K HN 0.200 nan 8.250 nan 0.000 0.451 89 V N 0.937 120.766 119.914 -0.142 0.000 2.233 89 V HA -0.344 3.776 4.120 0.000 0.000 0.252 89 V C 2.646 178.587 176.094 -0.255 0.000 1.063 89 V CA 2.347 64.478 62.300 -0.281 0.000 1.032 89 V CB -1.131 30.355 31.823 -0.562 0.000 0.645 89 V HN 0.091 nan 8.190 nan 0.000 0.446 90 V N 0.902 120.695 119.914 -0.201 0.000 2.233 90 V HA -0.366 3.754 4.120 0.000 0.000 0.252 90 V C 2.848 178.869 176.094 -0.121 0.000 1.063 90 V CA 2.596 64.808 62.300 -0.147 0.000 1.032 90 V CB -1.668 30.100 31.823 -0.092 0.000 0.645 90 V HN 0.614 nan 8.190 nan 0.000 0.446 91 A N -0.348 122.414 122.820 -0.098 0.000 1.948 91 A HA -0.337 3.983 4.320 0.000 0.000 0.220 91 A C 2.063 179.598 177.584 -0.082 0.000 1.177 91 A CA 2.311 54.301 52.037 -0.079 0.000 0.636 91 A CB -0.736 18.227 19.000 -0.062 0.000 0.815 91 A HN 0.587 nan 8.150 nan 0.000 0.449 92 D N -0.372 119.967 120.400 -0.100 0.000 2.224 92 D HA -0.019 4.621 4.640 0.000 0.000 0.205 92 D C 0.955 177.198 176.300 -0.095 0.000 0.965 92 D CA 0.738 54.681 54.000 -0.094 0.000 0.852 92 D CB -0.107 40.626 40.800 -0.112 0.000 0.947 92 D HN 0.504 nan 8.370 nan 0.000 0.494 93 I N -0.432 120.069 120.570 -0.116 0.000 3.626 93 I HA 0.390 4.560 4.170 0.000 0.000 0.345 93 I C 0.686 176.752 176.117 -0.085 0.000 1.502 93 I CA -0.175 61.066 61.300 -0.100 0.000 1.135 93 I CB 0.463 38.388 38.000 -0.127 0.000 1.456 93 I HN -0.061 nan 8.210 nan 0.000 0.460 94 A N 0.295 123.069 122.820 -0.077 0.000 2.509 94 A HA 0.412 4.732 4.320 0.000 0.000 0.157 94 A C 1.473 179.018 177.584 -0.065 0.000 1.886 94 A CA 0.457 52.447 52.037 -0.078 0.000 1.223 94 A CB -0.351 18.592 19.000 -0.095 0.000 1.330 94 A HN 0.591 nan 8.150 nan 0.000 0.381 95 G N -0.444 108.321 108.800 -0.058 0.000 2.507 95 G HA2 -0.172 3.788 3.960 0.000 0.000 0.240 95 G HA3 -0.172 3.788 3.960 0.000 0.000 0.240 95 G C 0.787 175.660 174.900 -0.045 0.000 1.119 95 G CA 0.886 45.958 45.100 -0.047 0.000 0.664 95 G HN 2.026 nan 8.290 nan 0.000 0.516 96 V N -0.328 119.555 119.914 -0.052 0.000 2.472 96 V HA 0.752 4.872 4.120 0.000 0.000 0.290 96 V C -1.611 174.452 176.094 -0.051 0.000 1.037 96 V CA -2.215 60.057 62.300 -0.047 0.000 0.908 96 V CB 1.581 33.376 31.823 -0.047 0.000 0.985 96 V HN 0.329 nan 8.190 nan 0.000 0.454 97 P HA 0.422 nan 4.420 nan 0.000 0.271 97 P C -0.305 176.971 177.300 -0.040 0.000 1.216 97 P CA 0.300 63.376 63.100 -0.040 0.000 0.771 97 P CB 1.472 33.154 31.700 -0.030 0.000 0.864 98 A N 3.240 126.035 122.820 -0.042 0.000 2.470 98 A HA 0.576 4.896 4.320 0.000 0.000 0.271 98 A C 0.166 177.735 177.584 -0.026 0.000 1.269 98 A CA -0.389 51.625 52.037 -0.038 0.000 0.828 98 A CB 0.819 19.789 19.000 -0.051 0.000 1.374 98 A HN 0.478 nan 8.150 nan 0.000 0.454 99 Q N -1.239 118.549 119.800 -0.020 0.000 2.997 99 Q HA 0.791 5.131 4.340 0.000 0.000 0.195 99 Q C -0.681 175.314 176.000 -0.009 0.000 1.138 99 Q CA -0.139 55.657 55.803 -0.012 0.000 0.552 99 Q CB 1.167 29.901 28.738 -0.005 0.000 4.881 99 Q HN 0.855 nan 8.270 nan 0.000 0.330 100 I N 0.821 121.389 120.570 -0.003 0.000 2.579 100 I HA 0.108 4.278 4.170 0.000 0.000 0.248 100 I C -2.138 173.977 176.117 -0.003 0.000 1.449 100 I CA -0.370 60.930 61.300 0.001 0.000 1.383 100 I CB 0.335 38.337 38.000 0.004 0.000 1.761 100 I HN 0.483 nan 8.210 nan 0.000 0.389 101 N N 7.349 126.045 118.700 -0.006 0.000 2.530 101 N HA 0.570 5.310 4.740 0.000 0.000 0.277 101 N C -0.742 174.744 175.510 -0.040 0.000 1.168 101 N CA -0.174 52.863 53.050 -0.022 0.000 0.979 101 N CB 1.608 40.080 38.487 -0.025 0.000 1.141 101 N HN 0.436 nan 8.380 nan 0.000 0.459 102 I N 1.067 121.606 120.570 -0.052 0.000 2.555 102 I HA 0.294 4.464 4.170 0.000 0.000 0.275 102 I C 0.065 176.124 176.117 -0.097 0.000 1.082 102 I CA -0.521 60.741 61.300 -0.063 0.000 1.167 102 I CB 0.760 38.739 38.000 -0.035 0.000 1.312 102 I HN 0.488 nan 8.210 nan 0.000 0.493 103 A N 4.552 127.260 122.820 -0.187 0.000 2.388 103 A HA 0.442 4.762 4.320 0.000 0.000 0.257 103 A C 0.406 177.908 177.584 -0.137 0.000 1.095 103 A CA -0.262 51.635 52.037 -0.232 0.000 0.791 103 A CB 0.501 19.167 19.000 -0.556 0.000 1.029 103 A HN 0.601 nan 8.150 nan 0.000 0.489 104 E N 1.333 121.492 120.200 -0.069 0.000 2.314 104 E HA 0.485 4.835 4.350 0.000 0.000 0.262 104 E C -1.418 175.191 176.600 0.016 0.000 1.093 104 E CA -0.239 56.148 56.400 -0.021 0.000 0.908 104 E CB 1.256 30.948 29.700 -0.012 0.000 1.091 104 E HN 0.338 nan 8.360 nan 0.000 0.425 105 V N 5.078 125.009 119.914 0.027 0.000 2.445 105 V HA 0.225 4.345 4.120 0.000 0.000 0.283 105 V C -0.001 176.107 176.094 0.025 0.000 1.014 105 V CA -1.036 61.290 62.300 0.044 0.000 0.852 105 V CB 0.956 32.813 31.823 0.057 0.000 1.021 105 V HN 0.638 nan 8.190 nan 0.000 0.435 106 R N 3.960 124.473 120.500 0.022 0.000 2.615 106 R HA 0.267 4.607 4.340 0.000 0.000 0.270 106 R C 0.130 176.436 176.300 0.010 0.000 1.081 106 R CA -0.907 55.200 56.100 0.013 0.000 1.154 106 R CB -0.232 30.074 30.300 0.011 0.000 1.063 106 R HN 0.720 nan 8.270 nan 0.000 0.519 107 K N 0.649 121.053 120.400 0.006 0.000 4.489 107 K HA -0.131 4.189 4.320 0.000 0.000 0.276 107 K C -1.790 174.812 176.600 0.003 0.000 0.763 107 K CA 1.007 57.297 56.287 0.004 0.000 0.735 107 K CB -1.549 30.953 32.500 0.003 0.000 1.902 107 K HN 0.625 nan 8.250 nan 0.000 0.411 108 P HA -0.173 nan 4.420 nan 0.000 0.242 108 P C -0.393 176.903 177.300 -0.006 0.000 1.198 108 P CA 0.822 63.922 63.100 -0.000 0.000 0.756 108 P CB 0.140 31.840 31.700 -0.000 0.000 0.911 109 E N -0.232 119.966 120.200 -0.004 0.000 2.416 109 E HA 0.142 4.492 4.350 0.000 0.000 0.189 109 E C 0.917 177.514 176.600 -0.006 0.000 1.091 109 E CA 0.231 56.628 56.400 -0.006 0.000 0.889 109 E CB -0.248 29.451 29.700 -0.002 0.000 1.015 109 E HN 0.338 nan 8.360 nan 0.000 0.479 110 L N 0.380 121.598 121.223 -0.008 0.000 3.483 110 L HA 0.238 4.578 4.340 0.000 0.000 0.327 110 L C -0.358 176.501 176.870 -0.018 0.000 1.318 110 L CA -0.220 54.614 54.840 -0.010 0.000 0.979 110 L CB 0.947 43.002 42.059 -0.007 0.000 1.404 110 L HN -0.026 nan 8.230 nan 0.000 0.615 111 D N 0.669 121.055 120.400 -0.023 0.000 2.440 111 D HA 0.421 5.061 4.640 0.000 0.000 0.252 111 D C 1.011 177.281 176.300 -0.049 0.000 1.180 111 D CA 0.372 54.352 54.000 -0.034 0.000 0.894 111 D CB 1.911 42.694 40.800 -0.029 0.000 1.111 111 D HN 0.124 nan 8.370 nan 0.000 0.544 112 A N 4.973 127.760 122.820 -0.055 0.000 1.900 112 A HA -0.386 3.934 4.320 0.000 0.000 0.250 112 A C 1.990 179.509 177.584 -0.109 0.000 2.132 112 A CA 2.717 54.701 52.037 -0.088 0.000 0.861 112 A CB -0.746 18.196 19.000 -0.097 0.000 0.830 112 A HN 0.601 nan 8.150 nan 0.000 0.499 113 K N -0.465 119.872 120.400 -0.105 0.000 1.988 113 K HA -0.126 4.194 4.320 0.000 0.000 0.221 113 K C 1.859 178.414 176.600 -0.076 0.000 1.053 113 K CA 2.288 58.517 56.287 -0.098 0.000 0.959 113 K CB -0.742 31.712 32.500 -0.076 0.000 0.728 113 K HN 0.487 nan 8.250 nan 0.000 0.447 114 L N 0.476 121.667 121.223 -0.054 0.000 2.351 114 L HA -0.168 4.172 4.340 0.000 0.000 0.220 114 L C 2.107 178.952 176.870 -0.041 0.000 1.127 114 L CA 0.823 55.639 54.840 -0.039 0.000 0.786 114 L CB -0.353 41.693 42.059 -0.022 0.000 0.914 114 L HN 0.129 nan 8.230 nan 0.000 0.443 115 V N -0.711 119.173 119.914 -0.051 0.000 2.649 115 V HA -0.066 4.054 4.120 0.000 0.000 0.248 115 V C 2.473 178.532 176.094 -0.059 0.000 1.054 115 V CA 1.389 63.661 62.300 -0.048 0.000 1.073 115 V CB -0.050 31.744 31.823 -0.048 0.000 0.699 115 V HN 0.430 nan 8.190 nan 0.000 0.463 116 A N -0.297 122.473 122.820 -0.084 0.000 1.871 116 A HA -0.110 4.210 4.320 0.000 0.000 0.211 116 A C 1.941 179.479 177.584 -0.076 0.000 1.207 116 A CA 1.289 53.269 52.037 -0.096 0.000 0.620 116 A CB -0.657 18.256 19.000 -0.144 0.000 0.860 116 A HN 0.432 nan 8.150 nan 0.000 0.450 117 D N 0.602 120.957 120.400 -0.075 0.000 2.242 117 D HA -0.233 4.407 4.640 0.000 0.000 0.190 117 D C 2.436 178.705 176.300 -0.052 0.000 1.012 117 D CA 2.319 56.280 54.000 -0.065 0.000 0.875 117 D CB -0.178 40.589 40.800 -0.056 0.000 0.922 117 D HN 0.545 nan 8.370 nan 0.000 0.448 118 S N -0.087 115.589 115.700 -0.041 0.000 2.343 118 S HA -0.201 4.269 4.470 0.000 0.000 0.219 118 S C 2.150 176.737 174.600 -0.021 0.000 1.033 118 S CA 0.920 59.103 58.200 -0.028 0.000 1.014 118 S CB -0.741 62.447 63.200 -0.021 0.000 0.915 118 S HN 0.276 nan 8.310 nan 0.000 0.435 119 I N 3.197 123.754 120.570 -0.021 0.000 2.315 119 I HA -0.201 3.969 4.170 0.000 0.000 0.251 119 I C 2.319 178.432 176.117 -0.007 0.000 1.125 119 I CA 1.797 63.093 61.300 -0.005 0.000 1.392 119 I CB -0.776 37.220 38.000 -0.008 0.000 1.065 119 I HN 0.510 nan 8.210 nan 0.000 0.424 120 T N -1.624 112.912 114.554 -0.030 0.000 2.698 120 T HA -0.088 4.262 4.350 0.000 0.000 0.260 120 T C 2.018 176.698 174.700 -0.033 0.000 1.044 120 T CA 1.485 63.562 62.100 -0.038 0.000 1.149 120 T CB -0.744 68.083 68.868 -0.068 0.000 0.864 120 T HN 0.272 nan 8.240 nan 0.000 0.419 121 S N 1.677 117.353 115.700 -0.040 0.000 2.382 121 S HA -0.159 4.311 4.470 0.000 0.000 0.228 121 S C 2.279 176.870 174.600 -0.015 0.000 1.027 121 S CA 1.057 59.237 58.200 -0.035 0.000 0.991 121 S CB -0.445 62.733 63.200 -0.038 0.000 0.823 121 S HN 0.510 nan 8.310 nan 0.000 0.469 122 Q N 0.727 120.523 119.800 -0.006 0.000 2.014 122 Q HA -0.148 4.192 4.340 0.000 0.000 0.207 122 Q C 2.258 178.270 176.000 0.021 0.000 0.993 122 Q CA 1.576 57.384 55.803 0.008 0.000 0.850 122 Q CB -0.570 28.176 28.738 0.015 0.000 0.916 122 Q HN 0.471 nan 8.270 nan 0.000 0.417 123 L N 0.702 121.944 121.223 0.032 0.000 1.997 123 L HA -0.262 4.078 4.340 0.000 0.000 0.216 123 L C 2.221 179.114 176.870 0.039 0.000 1.074 123 L CA 1.517 56.387 54.840 0.051 0.000 0.763 123 L CB -0.603 41.489 42.059 0.055 0.000 0.890 123 L HN 0.264 nan 8.230 nan 0.000 0.434 124 E N -0.354 119.859 120.200 0.022 0.000 2.333 124 E HA -0.231 4.120 4.350 0.000 0.000 0.200 124 E C 1.865 178.471 176.600 0.011 0.000 1.010 124 E CA 0.503 56.914 56.400 0.017 0.000 0.841 124 E CB -0.098 29.602 29.700 -0.000 0.000 0.757 124 E HN 0.287 nan 8.360 nan 0.000 0.508 125 R N 0.672 121.178 120.500 0.010 0.000 2.449 125 R HA 0.046 4.386 4.340 0.000 0.000 0.262 125 R C -0.212 176.094 176.300 0.010 0.000 1.006 125 R CA -0.019 56.085 56.100 0.005 0.000 1.104 125 R CB -0.013 30.288 30.300 0.002 0.000 1.206 125 R HN -0.000 nan 8.270 nan 0.000 0.538 126 R N -0.364 120.147 120.500 0.019 0.000 3.651 126 R HA -0.126 4.214 4.340 0.000 0.000 0.292 126 R C 0.013 176.334 176.300 0.035 0.000 1.161 126 R CA 1.075 57.190 56.100 0.024 0.000 0.787 126 R CB -2.506 27.798 30.300 0.007 0.000 1.249 126 R HN 0.285 nan 8.270 nan 0.000 0.476 127 V N -1.429 118.510 119.914 0.043 0.000 2.644 127 V HA 0.556 4.676 4.120 0.000 0.000 0.295 127 V C 0.910 177.047 176.094 0.073 0.000 1.053 127 V CA -1.071 61.254 62.300 0.043 0.000 0.987 127 V CB 1.394 33.237 31.823 0.033 0.000 1.006 127 V HN 0.110 nan 8.190 nan 0.000 0.472 128 M N 4.842 124.469 119.600 0.045 0.000 2.228 128 M HA 0.354 4.834 4.480 0.000 0.000 0.351 128 M C 0.414 176.739 176.300 0.042 0.000 1.233 128 M CA -0.081 55.241 55.300 0.037 0.000 1.129 128 M CB -0.672 31.891 32.600 -0.061 0.000 1.604 128 M HN 0.763 nan 8.290 nan 0.000 0.457 129 F N 0.400 120.361 119.950 0.019 0.000 2.187 129 F HA 0.214 4.741 4.527 0.000 0.000 0.295 129 F C 1.982 177.791 175.800 0.016 0.000 1.091 129 F CA 0.544 58.558 58.000 0.022 0.000 1.308 129 F CB -0.578 38.441 39.000 0.031 0.000 1.030 129 F HN 0.478 nan 8.300 nan 0.000 0.487 130 R N 0.641 120.335 120.500 -1.343 0.000 2.226 130 R HA -0.117 4.223 4.340 0.000 0.000 0.246 130 R C 1.966 178.053 176.300 -0.357 0.000 1.161 130 R CA 1.718 57.264 56.100 -0.923 0.000 0.997 130 R CB -0.309 29.467 30.300 -0.873 0.000 0.870 130 R HN 0.452 nan 8.270 nan 0.000 0.465 131 R N -2.671 117.688 120.500 -0.233 0.000 2.194 131 R HA 0.283 4.623 4.340 0.000 0.000 0.194 131 R C 2.068 178.349 176.300 -0.032 0.000 0.985 131 R CA 0.620 56.656 56.100 -0.105 0.000 1.104 131 R CB -0.148 30.098 30.300 -0.089 0.000 1.092 131 R HN 0.147 nan 8.270 nan 0.000 0.555 132 A N 2.074 124.888 122.820 -0.010 0.000 1.933 132 A HA -0.182 4.138 4.320 0.000 0.000 0.218 132 A C 2.159 179.776 177.584 0.056 0.000 1.175 132 A CA 1.444 53.499 52.037 0.030 0.000 0.628 132 A CB -0.443 18.587 19.000 0.051 0.000 0.814 132 A HN 0.315 nan 8.150 nan 0.000 0.444 133 M N -0.384 119.270 119.600 0.089 0.000 2.091 133 M HA -0.173 4.307 4.480 0.000 0.000 0.259 133 M C 2.229 178.612 176.300 0.138 0.000 1.076 133 M CA 2.572 57.953 55.300 0.135 0.000 1.111 133 M CB -0.357 32.376 32.600 0.222 0.000 1.291 133 M HN 0.348 nan 8.290 nan 0.000 0.417 134 K N 0.003 120.491 120.400 0.147 0.000 2.074 134 K HA -0.277 4.043 4.320 0.000 0.000 0.209 134 K C 2.198 178.874 176.600 0.126 0.000 1.048 134 K CA 2.146 58.561 56.287 0.214 0.000 0.926 134 K CB -0.303 32.276 32.500 0.132 0.000 0.713 134 K HN 0.408 nan 8.250 nan 0.000 0.444 135 R N 0.084 120.625 120.500 0.068 0.000 2.080 135 R HA -0.167 4.173 4.340 0.000 0.000 0.236 135 R C 2.241 178.562 176.300 0.035 0.000 1.137 135 R CA 1.656 57.781 56.100 0.041 0.000 0.943 135 R CB -0.467 29.847 30.300 0.023 0.000 0.846 135 R HN 0.339 nan 8.270 nan 0.000 0.431 136 A N 0.164 123.005 122.820 0.035 0.000 1.927 136 A HA -0.194 4.126 4.320 0.000 0.000 0.220 136 A C 2.253 179.845 177.584 0.013 0.000 1.185 136 A CA 2.076 54.125 52.037 0.019 0.000 0.639 136 A CB -0.787 18.222 19.000 0.016 0.000 0.820 136 A HN 0.256 nan 8.150 nan 0.000 0.451 137 V N -0.695 119.230 119.914 0.020 0.000 2.255 137 V HA -0.348 3.772 4.120 0.000 0.000 0.247 137 V C 2.625 178.716 176.094 -0.004 0.000 1.051 137 V CA 2.372 64.667 62.300 -0.009 0.000 1.018 137 V CB -1.158 30.641 31.823 -0.040 0.000 0.641 137 V HN 0.556 nan 8.190 nan 0.000 0.445 138 Q N 0.888 120.696 119.800 0.013 0.000 2.029 138 Q HA -0.246 4.094 4.340 0.000 0.000 0.209 138 Q C 2.052 178.057 176.000 0.007 0.000 0.999 138 Q CA 2.514 58.325 55.803 0.013 0.000 0.857 138 Q CB -0.860 27.892 28.738 0.022 0.000 0.926 138 Q HN 0.781 nan 8.270 nan 0.000 0.415 139 N N -1.042 117.662 118.700 0.008 0.000 2.247 139 N HA -0.233 4.507 4.740 0.000 0.000 0.189 139 N C 1.311 176.823 175.510 0.004 0.000 1.009 139 N CA 0.803 53.856 53.050 0.005 0.000 0.872 139 N CB -0.110 38.380 38.487 0.004 0.000 0.980 139 N HN 0.301 nan 8.380 nan 0.000 0.436 140 A N 0.711 123.533 122.820 0.003 0.000 1.909 140 A HA 0.068 4.389 4.320 0.000 0.000 0.210 140 A C 2.093 179.682 177.584 0.008 0.000 1.273 140 A CA 0.365 52.406 52.037 0.005 0.000 0.654 140 A CB -0.455 18.549 19.000 0.005 0.000 0.945 140 A HN 0.039 nan 8.150 nan 0.000 0.471 141 M N 0.421 120.021 119.600 0.001 0.000 2.073 141 M HA -0.166 4.314 4.480 0.000 0.000 0.258 141 M C 2.180 178.484 176.300 0.005 0.000 1.070 141 M CA 2.204 57.504 55.300 -0.001 0.000 1.103 141 M CB -0.562 32.025 32.600 -0.022 0.000 1.321 141 M HN 0.492 nan 8.290 nan 0.000 0.405 142 R N -0.443 120.060 120.500 0.004 0.000 2.120 142 R HA -0.071 4.269 4.340 0.000 0.000 0.234 142 R C 0.528 176.833 176.300 0.008 0.000 1.123 142 R CA 0.906 57.010 56.100 0.007 0.000 0.975 142 R CB -0.308 29.996 30.300 0.007 0.000 0.866 142 R HN 0.394 nan 8.270 nan 0.000 0.446 143 L N 1.873 123.102 121.223 0.008 0.000 2.828 143 L HA 0.250 4.590 4.340 0.000 0.000 0.233 143 L C -0.143 176.733 176.870 0.011 0.000 1.250 143 L CA 0.788 55.633 54.840 0.008 0.000 1.125 143 L CB -0.194 41.869 42.059 0.006 0.000 1.432 143 L HN 0.580 nan 8.230 nan 0.000 0.444 144 G N 2.492 111.301 108.800 0.015 0.000 2.512 144 G HA2 -0.018 3.942 3.960 0.000 0.000 0.240 144 G HA3 -0.018 3.942 3.960 0.000 0.000 0.240 144 G C 0.194 175.114 174.900 0.034 0.000 1.246 144 G CA -0.263 44.849 45.100 0.021 0.000 0.919 144 G HN 1.803 nan 8.290 nan 0.000 0.577 145 A N -1.391 121.452 122.820 0.039 0.000 1.524 145 A HA 0.025 4.345 4.320 0.000 0.000 0.196 145 A C 0.784 178.451 177.584 0.139 0.000 1.263 145 A CA 1.941 54.020 52.037 0.071 0.000 0.624 145 A CB -1.243 17.790 19.000 0.055 0.000 1.151 145 A HN 1.723 nan 8.150 nan 0.000 0.179 146 K N 1.289 121.842 120.400 0.256 0.000 2.914 146 K HA 0.322 4.642 4.320 0.000 0.000 0.246 146 K C 0.979 177.737 176.600 0.264 0.000 0.949 146 K CA 0.697 57.167 56.287 0.306 0.000 1.136 146 K CB -0.389 32.396 32.500 0.476 0.000 0.976 146 K HN 1.931 nan 8.250 nan 0.000 0.473 147 G N 0.926 109.852 108.800 0.209 0.000 2.345 147 G HA2 0.262 4.222 3.960 0.000 0.000 0.310 147 G HA3 0.262 4.222 3.960 0.000 0.000 0.310 147 G C -1.970 173.005 174.900 0.124 0.000 1.476 147 G CA -0.957 44.196 45.100 0.089 0.000 0.978 147 G HN 0.157 nan 8.290 nan 0.000 0.656 148 I N -0.673 119.920 120.570 0.038 0.000 2.746 148 I HA 0.702 4.872 4.170 0.000 0.000 0.290 148 I C -1.980 174.122 176.117 -0.024 0.000 1.600 148 I CA -0.931 60.397 61.300 0.046 0.000 1.019 148 I CB 2.053 40.060 38.000 0.011 0.000 1.426 148 I HN 0.751 nan 8.210 nan 0.000 0.460 149 K N 6.667 127.107 120.400 0.067 0.000 2.578 149 K HA 0.689 5.009 4.320 0.000 0.000 0.250 149 K C -1.899 174.764 176.600 0.105 0.000 0.955 149 K CA -0.525 55.767 56.287 0.008 0.000 0.825 149 K CB 1.898 34.418 32.500 0.033 0.000 1.151 149 K HN 0.429 nan 8.250 nan 0.000 0.432 150 V N 2.609 122.488 119.914 -0.057 0.000 2.834 150 V HA 0.559 4.679 4.120 0.000 0.000 0.313 150 V C -0.478 175.637 176.094 0.035 0.000 1.060 150 V CA -0.642 61.647 62.300 -0.018 0.000 0.989 150 V CB 1.603 33.436 31.823 0.017 0.000 1.041 150 V HN 0.883 nan 8.190 nan 0.000 0.459 151 E N 1.562 121.804 120.200 0.069 0.000 2.406 151 E HA 0.501 4.851 4.350 0.000 0.000 0.297 151 E C -2.201 174.477 176.600 0.130 0.000 0.917 151 E CA -0.390 56.150 56.400 0.233 0.000 0.795 151 E CB 2.301 32.280 29.700 0.465 0.000 1.285 151 E HN 0.435 nan 8.360 nan 0.000 0.400 152 V N 2.836 122.840 119.914 0.151 0.000 2.630 152 V HA 0.442 4.562 4.120 0.000 0.000 0.305 152 V C 0.641 176.768 176.094 0.054 0.000 1.046 152 V CA -0.405 61.932 62.300 0.062 0.000 0.934 152 V CB 1.531 33.362 31.823 0.012 0.000 1.003 152 V HN 0.801 nan 8.190 nan 0.000 0.451 153 S N 2.851 118.562 115.700 0.018 0.000 2.646 153 S HA 0.627 5.097 4.470 0.000 0.000 0.273 153 S C 0.651 175.236 174.600 -0.025 0.000 1.168 153 S CA -0.006 58.203 58.200 0.016 0.000 1.013 153 S CB 0.924 64.135 63.200 0.017 0.000 1.098 153 S HN 1.230 nan 8.310 nan 0.000 0.544 154 G N -0.756 108.031 108.800 -0.022 0.000 2.744 154 G HA2 0.300 4.260 3.960 0.000 0.000 0.257 154 G HA3 0.300 4.260 3.960 0.000 0.000 0.257 154 G C 0.159 175.020 174.900 -0.066 0.000 1.244 154 G CA -0.463 44.610 45.100 -0.046 0.000 0.916 154 G HN 0.779 nan 8.290 nan 0.000 0.564 155 R N -2.318 118.132 120.500 -0.083 0.000 3.953 155 R HA -0.144 4.196 4.340 0.000 0.000 0.340 155 R C 0.639 176.878 176.300 -0.103 0.000 1.195 155 R CA 0.420 56.459 56.100 -0.102 0.000 0.929 155 R CB -2.149 28.093 30.300 -0.097 0.000 1.402 155 R HN 0.506 nan 8.270 nan 0.000 0.540 156 L N 0.742 121.877 121.223 -0.146 0.000 2.525 156 L HA 0.121 4.461 4.340 0.000 0.000 0.278 156 L C 1.454 178.215 176.870 -0.182 0.000 1.218 156 L CA 1.709 56.404 54.840 -0.241 0.000 0.878 156 L CB 0.317 42.096 42.059 -0.466 0.000 1.127 156 L HN 0.657 nan 8.230 nan 0.000 0.492 157 G N 3.020 111.766 108.800 -0.090 0.000 2.198 157 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 157 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 157 G C 0.922 175.877 174.900 0.090 0.000 1.025 157 G CA 0.492 45.629 45.100 0.062 0.000 0.769 157 G HN 1.616 nan 8.290 nan 0.000 0.507 158 G N -1.279 107.577 108.800 0.093 0.000 2.200 158 G HA2 0.078 4.038 3.960 0.000 0.000 0.267 158 G HA3 0.078 4.038 3.960 0.000 0.000 0.267 158 G C 1.143 175.991 174.900 -0.087 0.000 0.993 158 G CA 1.334 46.494 45.100 0.100 0.000 0.701 158 G HN 2.403 nan 8.290 nan 0.000 0.524 159 A N -0.495 122.290 122.820 -0.059 0.000 2.536 159 A HA 0.428 4.748 4.320 0.000 0.000 0.234 159 A C 1.329 178.836 177.584 -0.128 0.000 1.076 159 A CA 1.258 53.256 52.037 -0.065 0.000 0.769 159 A CB 0.222 19.191 19.000 -0.053 0.000 1.020 159 A HN 0.524 nan 8.150 nan 0.000 0.508 160 E N -0.255 119.889 120.200 -0.094 0.000 2.122 160 E HA -0.033 4.317 4.350 0.000 0.000 0.190 160 E C -0.455 176.091 176.600 -0.089 0.000 0.977 160 E CA 0.676 57.012 56.400 -0.106 0.000 0.820 160 E CB -0.074 29.587 29.700 -0.065 0.000 0.770 160 E HN 0.609 nan 8.360 nan 0.000 0.462 161 I N 1.498 122.028 120.570 -0.065 0.000 2.297 161 I HA 0.117 4.287 4.170 0.000 0.000 0.291 161 I C -0.055 176.026 176.117 -0.060 0.000 1.033 161 I CA -0.405 60.862 61.300 -0.054 0.000 1.253 161 I CB 1.226 39.203 38.000 -0.037 0.000 1.396 161 I HN -0.114 nan 8.210 nan 0.000 0.476 162 A N 7.930 130.712 122.820 -0.063 0.000 2.573 162 A HA 0.259 4.579 4.320 0.000 0.000 0.250 162 A C 0.463 178.016 177.584 -0.052 0.000 1.049 162 A CA 0.081 52.081 52.037 -0.062 0.000 0.767 162 A CB -0.305 18.665 19.000 -0.051 0.000 0.965 162 A HN 0.756 nan 8.150 nan 0.000 0.514 163 R N 2.200 122.662 120.500 -0.063 0.000 2.534 163 R HA 0.605 4.945 4.340 0.000 0.000 0.301 163 R C -0.925 175.345 176.300 -0.051 0.000 0.961 163 R CA -0.569 55.498 56.100 -0.054 0.000 0.871 163 R CB 0.979 31.243 30.300 -0.060 0.000 1.170 163 R HN 0.402 nan 8.270 nan 0.000 0.446 164 T N 1.997 116.538 114.554 -0.021 0.000 2.869 164 T HA 0.124 4.474 4.350 0.000 0.000 0.295 164 T C 0.011 174.741 174.700 0.049 0.000 0.987 164 T CA -0.349 61.760 62.100 0.015 0.000 1.109 164 T CB 1.324 70.205 68.868 0.021 0.000 0.932 164 T HN 0.521 nan 8.240 nan 0.000 0.518 165 E N 0.963 121.227 120.200 0.106 0.000 3.262 165 E HA 0.593 4.943 4.350 0.000 0.000 0.257 165 E C -0.261 176.608 176.600 0.448 0.000 1.195 165 E CA -0.764 55.753 56.400 0.196 0.000 1.160 165 E CB 0.942 30.720 29.700 0.130 0.000 1.416 165 E HN 0.762 nan 8.360 nan 0.000 0.630 166 W N -1.511 119.895 121.300 0.177 0.000 4.292 166 W HA 0.112 4.772 4.660 0.000 0.000 0.336 166 W C -0.972 175.739 176.519 0.320 0.000 3.426 166 W CA -0.041 57.441 57.345 0.227 0.000 1.249 166 W CB 0.061 29.635 29.460 0.189 0.000 1.996 166 W HN 0.292 nan 8.180 nan 0.000 0.415 167 Y N 3.069 123.364 120.300 -0.008 0.000 2.564 167 Y HA -0.055 4.495 4.550 0.000 0.000 0.026 167 Y C -0.477 175.213 175.900 -0.350 0.000 1.760 167 Y CA 1.140 59.164 58.100 -0.127 0.000 1.378 167 Y CB -0.323 38.156 38.460 0.030 0.000 2.026 167 Y HN 0.322 nan 8.280 nan 0.000 0.263 168 R N 4.730 124.862 120.500 -0.613 0.000 2.563 168 R HA 0.484 4.824 4.340 0.000 0.000 0.262 168 R C -1.666 174.360 176.300 -0.457 0.000 1.128 168 R CA -0.479 55.291 56.100 -0.549 0.000 0.969 168 R CB 1.673 31.648 30.300 -0.542 0.000 1.251 168 R HN 0.756 nan 8.270 nan 0.000 0.442 169 E N 1.550 121.524 120.200 -0.377 0.000 2.244 169 E HA 0.627 4.977 4.350 0.000 0.000 0.266 169 E C 0.083 176.589 176.600 -0.157 0.000 0.914 169 E CA -0.369 55.879 56.400 -0.253 0.000 0.794 169 E CB 1.970 31.522 29.700 -0.246 0.000 1.210 169 E HN 0.939 nan 8.360 nan 0.000 0.414 170 G N 1.860 110.588 108.800 -0.120 0.000 2.542 170 G HA2 -0.265 3.695 3.960 0.000 0.000 0.235 170 G HA3 -0.265 3.695 3.960 0.000 0.000 0.235 170 G C -0.825 173.983 174.900 -0.152 0.000 1.286 170 G CA -0.153 44.881 45.100 -0.110 0.000 0.904 170 G HN 0.670 nan 8.290 nan 0.000 0.577 171 R N -1.404 118.959 120.500 -0.229 0.000 2.513 171 R HA 0.678 5.018 4.340 0.000 0.000 0.301 171 R C -1.083 174.953 176.300 -0.441 0.000 0.968 171 R CA -0.913 54.992 56.100 -0.324 0.000 0.872 171 R CB 2.196 32.265 30.300 -0.386 0.000 1.177 171 R HN 0.798 nan 8.270 nan 0.000 0.444 172 V N 3.243 122.998 119.914 -0.266 0.000 2.384 172 V HA 0.261 4.381 4.120 0.000 0.000 0.257 172 V C -2.064 173.954 176.094 -0.127 0.000 0.969 172 V CA -1.222 60.993 62.300 -0.142 0.000 0.910 172 V CB 1.056 32.846 31.823 -0.055 0.000 1.150 172 V HN 0.822 nan 8.190 nan 0.000 0.481 173 P HA 0.205 nan 4.420 nan 0.000 0.244 173 P C 0.764 178.072 177.300 0.013 0.000 1.769 173 P CA -0.256 62.813 63.100 -0.052 0.000 1.102 173 P CB 1.052 32.713 31.700 -0.065 0.000 1.937 174 L N 0.878 122.069 121.223 -0.055 0.000 2.349 174 L HA -0.164 4.176 4.340 0.000 0.000 0.220 174 L C 2.324 179.147 176.870 -0.078 0.000 1.130 174 L CA 1.702 56.488 54.840 -0.090 0.000 0.791 174 L CB -1.512 40.408 42.059 -0.232 0.000 0.918 174 L HN 0.373 nan 8.230 nan 0.000 0.444 175 H N -1.415 117.616 119.070 -0.066 0.000 2.423 175 H HA -0.005 4.551 4.556 0.000 0.000 0.297 175 H C 0.528 175.840 175.328 -0.027 0.000 1.075 175 H CA 0.981 57.000 56.048 -0.049 0.000 1.342 175 H CB 0.193 29.925 29.762 -0.048 0.000 1.395 175 H HN 0.170 nan 8.280 nan 0.000 0.530 176 T N 2.228 116.852 114.554 0.117 0.000 2.738 176 T HA 0.073 4.423 4.350 0.000 0.000 0.294 176 T C 1.484 176.220 174.700 0.060 0.000 0.914 176 T CA -0.214 61.936 62.100 0.083 0.000 1.052 176 T CB 0.554 69.473 68.868 0.085 0.000 0.897 176 T HN 0.229 nan 8.240 nan 0.000 0.522 177 L N 2.560 123.805 121.223 0.036 0.000 1.989 177 L HA -0.049 4.291 4.340 0.000 0.000 0.211 177 L C 2.228 179.108 176.870 0.018 0.000 1.071 177 L CA 1.223 56.071 54.840 0.012 0.000 0.749 177 L CB -0.473 41.591 42.059 0.008 0.000 0.890 177 L HN 0.481 nan 8.230 nan 0.000 0.431 178 R N 0.779 121.297 120.500 0.031 0.000 4.886 178 R HA 0.127 4.468 4.340 0.000 0.000 0.181 178 R C 0.563 176.901 176.300 0.063 0.000 1.989 178 R CA 0.494 56.614 56.100 0.032 0.000 1.623 178 R CB -0.060 30.261 30.300 0.034 0.000 1.383 178 R HN 0.386 nan 8.270 nan 0.000 0.847 179 A N 0.879 123.737 122.820 0.063 0.000 2.263 179 A HA 0.060 4.380 4.320 0.000 0.000 0.200 179 A C -0.075 177.438 177.584 -0.117 0.000 1.428 179 A CA 0.309 52.434 52.037 0.147 0.000 1.050 179 A CB 0.348 19.549 19.000 0.335 0.000 1.226 179 A HN 0.646 nan 8.150 nan 0.000 0.501 180 D N -0.537 119.800 120.400 -0.105 0.000 4.288 180 D HA -0.146 4.494 4.640 0.000 0.000 0.234 180 D C -1.048 175.120 176.300 -0.219 0.000 1.054 180 D CA 0.593 54.490 54.000 -0.170 0.000 1.227 180 D CB -1.211 39.462 40.800 -0.212 0.000 0.788 180 D HN 0.210 nan 8.370 nan 0.000 0.393 181 I N 3.393 123.916 120.570 -0.078 0.000 2.436 181 I HA 0.294 4.464 4.170 0.000 0.000 0.289 181 I C 0.021 176.163 176.117 0.042 0.000 1.010 181 I CA -0.732 60.575 61.300 0.011 0.000 1.098 181 I CB 1.810 39.884 38.000 0.123 0.000 1.266 181 I HN 0.247 nan 8.210 nan 0.000 0.434 182 D N 5.511 125.942 120.400 0.052 0.000 2.339 182 D HA 0.109 4.749 4.640 0.000 0.000 0.241 182 D C -1.333 175.048 176.300 0.135 0.000 1.183 182 D CA 0.214 54.243 54.000 0.049 0.000 0.859 182 D CB 0.247 41.048 40.800 0.001 0.000 1.067 182 D HN 0.277 nan 8.370 nan 0.000 0.484 183 Y N 3.620 123.902 120.300 -0.030 0.000 2.487 183 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 183 Y C -0.350 175.515 175.900 -0.059 0.000 1.076 183 Y CA -0.814 57.260 58.100 -0.045 0.000 1.115 183 Y CB 1.406 39.860 38.460 -0.011 0.000 1.235 183 Y HN 0.532 nan 8.280 nan 0.000 0.468 184 N N 0.513 118.731 118.700 -0.805 0.000 4.310 184 N HA 0.444 5.184 4.740 0.000 0.000 0.212 184 N C -1.996 173.120 175.510 -0.657 0.000 1.277 184 N CA 0.056 52.758 53.050 -0.581 0.000 0.854 184 N CB 1.086 39.413 38.487 -0.266 0.000 1.480 184 N HN 0.820 nan 8.380 nan 0.000 0.489 185 T N -1.563 112.744 114.554 -0.411 0.000 2.792 185 T HA 0.846 5.196 4.350 0.000 0.000 0.303 185 T C -1.504 173.085 174.700 -0.184 0.000 1.310 185 T CA -0.634 61.278 62.100 -0.314 0.000 1.007 185 T CB 1.110 69.801 68.868 -0.295 0.000 1.335 185 T HN 0.731 nan 8.240 nan 0.000 0.504 186 S N -0.064 115.550 115.700 -0.144 0.000 2.536 186 S HA 0.608 5.078 4.470 0.000 0.000 0.271 186 S C -1.316 173.233 174.600 -0.084 0.000 1.134 186 S CA -1.140 56.996 58.200 -0.106 0.000 0.897 186 S CB 1.642 64.778 63.200 -0.106 0.000 1.094 186 S HN 0.858 nan 8.310 nan 0.000 0.473 187 E N 1.247 121.401 120.200 -0.077 0.000 2.167 187 E HA 0.555 4.905 4.350 0.000 0.000 0.284 187 E C -0.519 176.010 176.600 -0.118 0.000 1.016 187 E CA -0.489 55.885 56.400 -0.044 0.000 0.817 187 E CB 1.245 30.966 29.700 0.035 0.000 1.080 187 E HN 0.750 nan 8.360 nan 0.000 0.397 188 A N 3.968 126.768 122.820 -0.033 0.000 2.280 188 A HA 0.221 4.541 4.320 0.000 0.000 0.320 188 A C -0.760 176.884 177.584 0.100 0.000 1.366 188 A CA -0.550 51.467 52.037 -0.035 0.000 0.938 188 A CB -0.122 18.876 19.000 -0.004 0.000 1.157 188 A HN 0.769 nan 8.150 nan 0.000 0.536 189 H N 2.557 121.635 119.070 0.012 0.000 3.045 189 H HA 0.112 4.668 4.556 0.000 0.000 0.254 189 H C 0.945 176.293 175.328 0.033 0.000 1.747 189 H CA -0.154 55.907 56.048 0.021 0.000 1.444 189 H CB 0.179 29.949 29.762 0.013 0.000 1.778 189 H HN 0.670 nan 8.280 nan 0.000 0.544 190 T N 0.408 115.060 114.554 0.165 0.000 2.616 190 T HA -0.094 4.257 4.350 0.000 0.000 0.327 190 T C 1.713 176.490 174.700 0.130 0.000 1.049 190 T CA 0.017 62.200 62.100 0.138 0.000 1.022 190 T CB 0.642 69.617 68.868 0.177 0.000 1.009 190 T HN 0.575 nan 8.240 nan 0.000 0.535 191 T N 1.517 116.105 114.554 0.057 0.000 3.025 191 T HA -0.052 4.298 4.350 0.000 0.000 0.270 191 T C -0.197 174.522 174.700 0.032 0.000 1.126 191 T CA 1.148 63.205 62.100 -0.072 0.000 1.105 191 T CB -0.468 68.209 68.868 -0.318 0.000 0.884 191 T HN 0.719 nan 8.240 nan 0.000 0.522 192 Y N -2.132 118.176 120.300 0.014 0.000 2.890 192 Y HA 0.496 5.046 4.550 0.000 0.000 0.247 192 Y C -0.193 175.708 175.900 0.003 0.000 0.958 192 Y CA -2.114 55.989 58.100 0.004 0.000 1.251 192 Y CB -0.526 37.935 38.460 0.003 0.000 1.140 192 Y HN 0.110 nan 8.280 nan 0.000 0.528 193 G N 0.862 109.755 108.800 0.156 0.000 2.246 193 G HA2 0.293 4.253 3.960 0.000 0.000 0.196 193 G HA3 0.293 4.253 3.960 0.000 0.000 0.196 193 G C -0.930 174.009 174.900 0.065 0.000 2.264 193 G CA -0.458 44.666 45.100 0.041 0.000 1.089 193 G HN 0.624 nan 8.290 nan 0.000 0.599 194 V N 2.625 122.578 119.914 0.065 0.000 2.726 194 V HA 0.064 4.184 4.120 0.000 0.000 0.304 194 V C 1.284 177.415 176.094 0.063 0.000 1.115 194 V CA 0.618 62.979 62.300 0.101 0.000 1.264 194 V CB 0.186 32.073 31.823 0.106 0.000 0.867 194 V HN 0.552 nan 8.190 nan 0.000 0.498 195 I N 3.434 124.042 120.570 0.062 0.000 2.498 195 I HA 0.608 4.778 4.170 0.000 0.000 0.301 195 I C 0.937 177.063 176.117 0.016 0.000 0.984 195 I CA -0.222 61.093 61.300 0.026 0.000 1.204 195 I CB 1.592 39.603 38.000 0.018 0.000 1.362 195 I HN 0.710 nan 8.210 nan 0.000 0.471 196 G N 3.965 112.767 108.800 0.004 0.000 2.425 196 G HA2 0.594 4.554 3.960 0.000 0.000 0.302 196 G HA3 0.594 4.554 3.960 0.000 0.000 0.302 196 G C -0.812 174.073 174.900 -0.026 0.000 1.159 196 G CA -0.297 44.800 45.100 -0.005 0.000 0.865 196 G HN 0.356 nan 8.290 nan 0.000 0.515 197 V N 1.631 121.506 119.914 -0.064 0.000 2.823 197 V HA 0.670 4.790 4.120 0.000 0.000 0.312 197 V C -0.728 175.244 176.094 -0.204 0.000 1.072 197 V CA -0.962 61.274 62.300 -0.107 0.000 0.937 197 V CB 2.256 34.010 31.823 -0.114 0.000 1.013 197 V HN 0.680 nan 8.190 nan 0.000 0.430 198 K N 2.768 123.005 120.400 -0.272 0.000 2.581 198 K HA 0.512 4.832 4.320 0.000 0.000 0.249 198 K C -1.362 174.913 176.600 -0.541 0.000 0.966 198 K CA -0.463 55.494 56.287 -0.550 0.000 0.811 198 K CB 2.351 34.439 32.500 -0.686 0.000 1.223 198 K HN 0.597 nan 8.250 nan 0.000 0.438 199 V N -0.751 118.802 119.914 -0.601 0.000 2.305 199 V HA 0.516 4.636 4.120 0.000 0.000 0.275 199 V C -0.687 175.274 176.094 -0.221 0.000 1.020 199 V CA -0.776 61.325 62.300 -0.332 0.000 0.811 199 V CB 0.845 32.536 31.823 -0.220 0.000 1.031 199 V HN 0.653 nan 8.190 nan 0.000 0.439 200 W N 6.217 127.560 121.300 0.071 0.000 2.024 200 W HA 0.533 5.193 4.660 0.000 0.000 0.318 200 W C -0.054 176.496 176.519 0.052 0.000 0.817 200 W CA -1.176 56.230 57.345 0.101 0.000 1.745 200 W CB 0.969 30.470 29.460 0.068 0.000 1.940 200 W HN 0.662 nan 8.180 nan 0.000 0.346 201 I N 1.036 121.732 120.570 0.210 0.000 2.281 201 I HA 0.192 4.362 4.170 0.000 0.000 0.293 201 I C -0.058 176.153 176.117 0.157 0.000 1.085 201 I CA -0.694 60.691 61.300 0.142 0.000 1.257 201 I CB -0.174 37.862 38.000 0.060 0.000 1.430 201 I HN -0.051 nan 8.210 nan 0.000 0.489 202 F N 7.145 127.123 119.950 0.046 0.000 2.541 202 F HA 0.170 4.697 4.527 0.000 0.000 0.378 202 F C 1.072 176.879 175.800 0.011 0.000 1.068 202 F CA 0.266 58.281 58.000 0.025 0.000 1.199 202 F CB 0.698 39.701 39.000 0.005 0.000 1.091 202 F HN 0.468 nan 8.300 nan 0.000 0.555 203 K N 3.888 123.942 120.400 -0.577 0.000 2.078 203 K HA 0.347 4.667 4.320 0.000 0.000 0.203 203 K C 0.494 176.754 176.600 -0.566 0.000 1.043 203 K CA 0.575 56.617 56.287 -0.408 0.000 0.960 203 K CB 0.100 32.435 32.500 -0.276 0.000 0.761 203 K HN 0.793 nan 8.250 nan 0.000 0.448 204 G N 0.322 108.486 108.800 -1.061 0.000 2.498 204 G HA2 0.034 3.994 3.960 0.000 0.000 0.301 204 G HA3 0.034 3.994 3.960 0.000 0.000 0.301 204 G C -0.365 174.303 174.900 -0.387 0.000 1.577 204 G CA -0.647 44.106 45.100 -0.578 0.000 0.868 204 G HN -0.103 nan 8.290 nan 0.000 0.599 205 E N -0.033 120.272 120.200 0.174 0.000 1.986 205 E HA -0.209 4.141 4.350 0.000 0.000 0.229 205 E C 1.656 178.285 176.600 0.049 0.000 0.997 205 E CA 1.158 57.695 56.400 0.229 0.000 0.894 205 E CB -0.104 29.716 29.700 0.201 0.000 0.813 205 E HN 0.452 nan 8.360 nan 0.000 0.549 206 I N 0.000 120.591 120.570 0.035 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.305 61.300 0.008 0.000 1.566 206 I CB 0.000 38.006 38.000 0.010 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494