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 3l9t_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXKQYVARLE KDFSLXXXXX KEEEQRALTD YKSNDGEYIK KLAFLAYQSD DATA SEQUENCE VYQVRXYAVF LFGYLSKDKE ILIFXRDEVS KDNNWRVQEV LAKAFDEFCK DATA SEQUENCE KIEYKKALPI IDEWLKSSNL HTRRAATEGL RIWTNRPYFK ENPNEAIRRI DATA SEQUENCE ADLKEDVSEY VRKSVGNALR DISKKFPDLV KIELKNWKLE SKEINQVYKL DATA SEQUENCE ASKFID 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.674 174.600 0.124 0.000 1.055 0 S CA 0.000 58.249 58.200 0.082 0.000 1.107 0 S CB 0.000 63.242 63.200 0.071 0.000 0.593 3 Q N -0.218 119.623 119.800 0.068 0.000 2.050 3 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 3 Q C 1.524 177.564 176.000 0.067 0.000 0.980 3 Q CA 2.055 57.891 55.803 0.055 0.000 0.840 3 Q CB -0.203 28.572 28.738 0.062 0.000 0.898 3 Q HN 0.323 nan 8.270 nan 0.000 0.424 4 Y N 0.889 121.182 120.300 -0.012 0.000 2.165 4 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 4 Y C 2.040 177.892 175.900 -0.080 0.000 1.155 4 Y CA 1.110 59.189 58.100 -0.035 0.000 1.164 4 Y CB -0.297 38.171 38.460 0.013 0.000 0.978 4 Y HN -0.139 nan 8.280 nan 0.000 0.513 5 V N 0.264 120.132 119.914 -0.077 0.000 2.295 5 V HA -0.345 3.776 4.120 0.001 0.000 0.246 5 V C 2.687 178.659 176.094 -0.204 0.000 1.049 5 V CA 1.877 64.078 62.300 -0.166 0.000 1.024 5 V CB -1.619 30.192 31.823 -0.020 0.000 0.648 5 V HN 0.548 nan 8.190 nan 0.000 0.447 6 A N -0.297 122.448 122.820 -0.126 0.000 1.933 6 A HA -0.250 4.070 4.320 0.001 0.000 0.218 6 A C 2.432 179.909 177.584 -0.178 0.000 1.175 6 A CA 1.865 53.832 52.037 -0.117 0.000 0.628 6 A CB -0.590 18.372 19.000 -0.064 0.000 0.814 6 A HN 0.402 nan 8.150 nan 0.000 0.444 7 R N -0.209 120.159 120.500 -0.221 0.000 2.081 7 R HA -0.080 4.261 4.340 0.001 0.000 0.235 7 R C 1.992 178.026 176.300 -0.443 0.000 1.131 7 R CA 1.536 57.469 56.100 -0.279 0.000 0.960 7 R CB -0.508 29.645 30.300 -0.246 0.000 0.856 7 R HN 0.593 nan 8.270 nan 0.000 0.436 8 L N 0.373 121.225 121.223 -0.618 0.000 2.093 8 L HA -0.152 4.189 4.340 0.001 0.000 0.208 8 L C 2.305 178.832 176.870 -0.572 0.000 1.085 8 L CA 1.440 55.767 54.840 -0.855 0.000 0.755 8 L CB -0.418 41.102 42.059 -0.899 0.000 0.904 8 L HN 0.252 nan 8.230 nan 0.000 0.435 9 E N 0.207 120.217 120.200 -0.317 0.000 2.110 9 E HA -0.235 4.116 4.350 0.001 0.000 0.193 9 E C 2.174 178.681 176.600 -0.156 0.000 0.988 9 E CA 1.175 57.473 56.400 -0.171 0.000 0.804 9 E CB 0.036 29.665 29.700 -0.118 0.000 0.745 9 E HN 0.442 nan 8.360 nan 0.000 0.458 10 K N 0.530 120.818 120.400 -0.186 0.000 2.031 10 K HA -0.115 4.206 4.320 0.001 0.000 0.205 10 K C 1.806 178.315 176.600 -0.153 0.000 1.049 10 K CA 1.319 57.521 56.287 -0.142 0.000 0.939 10 K CB 0.053 32.475 32.500 -0.129 0.000 0.717 10 K HN 0.017 nan 8.250 nan 0.000 0.438 11 D N 0.311 120.556 120.400 -0.259 0.000 2.097 11 D HA -0.128 4.512 4.640 0.001 0.000 0.195 11 D C 1.698 177.936 176.300 -0.102 0.000 0.989 11 D CA 1.179 55.030 54.000 -0.249 0.000 0.827 11 D CB -0.135 40.400 40.800 -0.443 0.000 0.966 11 D HN 0.068 nan 8.370 nan 0.000 0.456 12 F N 1.278 121.140 119.950 -0.146 0.000 2.456 12 F HA -0.011 4.517 4.527 0.001 0.000 0.298 12 F C 2.394 178.102 175.800 -0.153 0.000 1.104 12 F CA 0.276 58.187 58.000 -0.148 0.000 1.435 12 F CB -1.045 37.845 39.000 -0.183 0.000 1.078 12 F HN -0.099 nan 8.300 nan 0.000 0.546 13 S N -0.116 115.601 115.700 0.029 0.000 2.584 13 S HA -0.015 4.456 4.470 0.001 0.000 0.240 13 S C 0.764 175.361 174.600 -0.004 0.000 0.975 13 S CA 0.343 58.525 58.200 -0.029 0.000 0.949 13 S CB -1.030 62.146 63.200 -0.039 0.000 0.761 13 S HN 0.191 nan 8.310 nan 0.000 0.536 21 E N 1.598 121.765 120.200 -0.056 0.000 2.072 21 E HA -0.141 4.209 4.350 0.001 0.000 0.191 21 E C 1.935 178.490 176.600 -0.075 0.000 0.985 21 E CA 1.762 58.148 56.400 -0.023 0.000 0.801 21 E CB -0.436 29.273 29.700 0.014 0.000 0.750 21 E HN 0.769 nan 8.360 nan 0.000 0.452 22 E N 0.075 120.109 120.200 -0.276 0.000 2.072 22 E HA -0.093 4.258 4.350 0.001 0.000 0.191 22 E C 2.115 178.681 176.600 -0.057 0.000 0.985 22 E CA 1.223 57.428 56.400 -0.326 0.000 0.801 22 E CB -0.110 29.377 29.700 -0.355 0.000 0.750 22 E HN 0.723 nan 8.360 nan 0.000 0.452 23 E N 0.698 120.682 120.200 -0.360 0.000 2.085 23 E HA -0.272 4.078 4.350 0.001 0.000 0.194 23 E C 1.985 178.415 176.600 -0.283 0.000 0.994 23 E CA 1.207 57.090 56.400 -0.862 0.000 0.801 23 E CB 0.061 29.042 29.700 -1.198 0.000 0.743 23 E HN 0.315 nan 8.360 nan 0.000 0.453 24 Q N -0.308 119.419 119.800 -0.121 0.000 2.123 24 Q HA -0.150 4.191 4.340 0.001 0.000 0.199 24 Q C 2.284 178.341 176.000 0.094 0.000 0.966 24 Q CA 1.080 56.874 55.803 -0.015 0.000 0.845 24 Q CB -0.051 28.688 28.738 0.001 0.000 0.907 24 Q HN 0.028 nan 8.270 nan 0.000 0.439 25 R N 0.913 121.532 120.500 0.198 0.000 2.081 25 R HA -0.102 4.238 4.340 0.001 0.000 0.235 25 R C 2.009 178.578 176.300 0.447 0.000 1.131 25 R CA 1.508 57.811 56.100 0.338 0.000 0.960 25 R CB -0.539 30.045 30.300 0.474 0.000 0.856 25 R HN 0.251 nan 8.270 nan 0.000 0.436 26 A N 0.654 123.742 122.820 0.445 0.000 1.877 26 A HA -0.148 4.173 4.320 0.001 0.000 0.216 26 A C 2.227 179.983 177.584 0.286 0.000 1.186 26 A CA 1.443 53.657 52.037 0.296 0.000 0.620 26 A CB -0.828 18.246 19.000 0.123 0.000 0.822 26 A HN 0.390 nan 8.150 nan 0.000 0.443 27 L N -0.519 120.801 121.223 0.162 0.000 2.013 27 L HA -0.210 4.131 4.340 0.001 0.000 0.212 27 L C 2.737 179.626 176.870 0.032 0.000 1.073 27 L CA 2.404 57.187 54.840 -0.096 0.000 0.753 27 L CB -0.811 41.159 42.059 -0.149 0.000 0.890 27 L HN 0.427 nan 8.230 nan 0.000 0.432 28 T N -0.569 114.035 114.554 0.083 0.000 2.652 28 T HA -0.201 4.150 4.350 0.001 0.000 0.267 28 T C 1.404 176.170 174.700 0.111 0.000 1.039 28 T CA 1.701 63.851 62.100 0.083 0.000 1.153 28 T CB -0.266 68.661 68.868 0.099 0.000 0.863 28 T HN 0.370 nan 8.240 nan 0.000 0.428 29 D N -0.105 120.417 120.400 0.203 0.000 2.144 29 D HA -0.072 4.569 4.640 0.001 0.000 0.199 29 D C 1.682 178.094 176.300 0.188 0.000 0.984 29 D CA 0.861 54.992 54.000 0.218 0.000 0.834 29 D CB -0.423 40.605 40.800 0.381 0.000 0.955 29 D HN 0.470 nan 8.370 nan 0.000 0.465 30 Y N 1.506 121.851 120.300 0.074 0.000 2.200 30 Y HA -0.159 4.391 4.550 0.001 0.000 0.290 30 Y C 1.916 177.812 175.900 -0.007 0.000 1.137 30 Y CA 1.470 59.596 58.100 0.042 0.000 1.163 30 Y CB 0.015 38.477 38.460 0.003 0.000 0.988 30 Y HN -0.253 nan 8.280 nan 0.000 0.518 31 K N -0.267 120.065 120.400 -0.113 0.000 2.365 31 K HA 0.016 4.337 4.320 0.001 0.000 0.199 31 K C 1.805 178.314 176.600 -0.152 0.000 1.045 31 K CA 1.205 57.374 56.287 -0.197 0.000 0.962 31 K CB -0.015 32.438 32.500 -0.078 0.000 0.759 31 K HN 0.212 nan 8.250 nan 0.000 0.469 32 S N -0.016 115.629 115.700 -0.091 0.000 2.524 32 S HA 0.213 4.683 4.470 0.001 0.000 0.215 32 S C 0.051 174.596 174.600 -0.092 0.000 0.986 32 S CA -0.349 57.806 58.200 -0.075 0.000 0.911 32 S CB 0.151 63.327 63.200 -0.039 0.000 0.805 32 S HN 0.246 nan 8.310 nan 0.000 0.501 33 N N 1.327 119.974 118.700 -0.089 0.000 2.405 33 N HA 0.227 4.968 4.740 0.001 0.000 0.285 33 N C -1.565 173.906 175.510 -0.064 0.000 1.262 33 N CA -0.537 52.468 53.050 -0.074 0.000 0.773 33 N CB 1.701 40.191 38.487 0.005 0.000 1.490 33 N HN 0.090 nan 8.380 nan 0.000 0.486 34 D N -0.794 119.588 120.400 -0.031 0.000 2.399 34 D HA 0.180 4.821 4.640 0.001 0.000 0.241 34 D C 1.399 177.744 176.300 0.075 0.000 1.133 34 D CA -0.040 53.959 54.000 -0.001 0.000 0.890 34 D CB 0.791 41.598 40.800 0.011 0.000 1.201 34 D HN 0.569 nan 8.370 nan 0.000 0.432 35 G N 2.139 110.974 108.800 0.058 0.000 2.442 35 G HA2 -0.326 3.634 3.960 0.001 0.000 0.219 35 G HA3 -0.326 3.634 3.960 0.001 0.000 0.219 35 G C 1.212 176.204 174.900 0.152 0.000 1.141 35 G CA 0.973 46.148 45.100 0.125 0.000 0.763 35 G HN 0.752 nan 8.290 nan 0.000 0.554 36 E N -0.756 119.525 120.200 0.134 0.000 2.051 36 E HA -0.232 4.119 4.350 0.001 0.000 0.192 36 E C 2.065 178.759 176.600 0.156 0.000 0.991 36 E CA 1.005 57.485 56.400 0.132 0.000 0.799 36 E CB -0.375 29.391 29.700 0.110 0.000 0.748 36 E HN 0.526 nan 8.360 nan 0.000 0.449 37 Y N 0.788 121.124 120.300 0.060 0.000 2.163 37 Y HA -0.178 4.373 4.550 0.001 0.000 0.288 37 Y C 2.084 178.036 175.900 0.087 0.000 1.136 37 Y CA 1.529 59.665 58.100 0.060 0.000 1.147 37 Y CB -0.068 38.410 38.460 0.030 0.000 0.987 37 Y HN 0.104 nan 8.280 nan 0.000 0.509 38 I N 0.736 121.427 120.570 0.201 0.000 2.361 38 I HA -0.269 3.901 4.170 0.001 0.000 0.251 38 I C 2.067 178.226 176.117 0.070 0.000 1.133 38 I CA 1.463 62.850 61.300 0.145 0.000 1.413 38 I CB -1.095 37.050 38.000 0.242 0.000 1.073 38 I HN 0.314 nan 8.210 nan 0.000 0.424 39 K N 0.874 121.340 120.400 0.110 0.000 2.057 39 K HA -0.180 4.141 4.320 0.001 0.000 0.207 39 K C 2.068 178.781 176.600 0.188 0.000 1.049 39 K CA 1.337 57.712 56.287 0.148 0.000 0.931 39 K CB -0.069 32.557 32.500 0.210 0.000 0.714 39 K HN 0.315 nan 8.250 nan 0.000 0.440 40 K N 0.575 121.030 120.400 0.092 0.000 2.057 40 K HA -0.133 4.187 4.320 0.001 0.000 0.206 40 K C 2.081 178.692 176.600 0.020 0.000 1.050 40 K CA 0.882 57.209 56.287 0.066 0.000 0.935 40 K CB -0.177 32.280 32.500 -0.072 0.000 0.715 40 K HN 0.001 nan 8.250 nan 0.000 0.439 41 L N 1.351 122.510 121.223 -0.107 0.000 2.046 41 L HA -0.144 4.197 4.340 0.001 0.000 0.208 41 L C 2.250 179.147 176.870 0.045 0.000 1.077 41 L CA 1.789 56.611 54.840 -0.029 0.000 0.747 41 L CB -0.702 41.350 42.059 -0.012 0.000 0.896 41 L HN 0.146 nan 8.230 nan 0.000 0.432 42 A N -0.962 121.821 122.820 -0.060 0.000 1.883 42 A HA -0.225 4.096 4.320 0.001 0.000 0.217 42 A C 2.116 179.559 177.584 -0.235 0.000 1.186 42 A CA 2.034 53.878 52.037 -0.322 0.000 0.624 42 A CB -1.123 17.511 19.000 -0.610 0.000 0.822 42 A HN 0.449 nan 8.150 nan 0.000 0.444 43 F N -0.778 119.234 119.950 0.102 0.000 2.171 43 F HA -0.109 4.419 4.527 0.002 0.000 0.300 43 F C 2.049 177.938 175.800 0.149 0.000 1.090 43 F CA 1.306 59.405 58.000 0.164 0.000 1.293 43 F CB -0.576 38.432 39.000 0.012 0.000 1.013 43 F HN 0.252 nan 8.300 nan 0.000 0.486 44 L N 0.461 121.838 121.223 0.257 0.000 2.017 44 L HA -0.074 4.267 4.340 0.001 0.000 0.208 44 L C 2.378 179.346 176.870 0.163 0.000 1.073 44 L CA 2.051 56.996 54.840 0.175 0.000 0.745 44 L CB -1.280 40.849 42.059 0.116 0.000 0.894 44 L HN 0.046 nan 8.230 nan 0.000 0.432 45 A N -1.812 121.108 122.820 0.166 0.000 2.015 45 A HA -0.266 4.054 4.320 0.001 0.000 0.219 45 A C 2.219 179.908 177.584 0.175 0.000 1.163 45 A CA 1.501 53.642 52.037 0.173 0.000 0.646 45 A CB -1.117 18.060 19.000 0.296 0.000 0.806 45 A HN 0.637 nan 8.150 nan 0.000 0.448 46 Y N 0.044 120.405 120.300 0.101 0.000 2.509 46 Y HA -0.052 4.499 4.550 0.001 0.000 0.293 46 Y C 1.983 178.004 175.900 0.202 0.000 1.133 46 Y CA 1.385 59.586 58.100 0.168 0.000 1.283 46 Y CB 0.134 38.789 38.460 0.325 0.000 1.001 46 Y HN 0.280 nan 8.280 nan 0.000 0.555 47 Q N -0.068 119.786 119.800 0.090 0.000 2.425 47 Q HA 0.036 4.376 4.340 0.001 0.000 0.204 47 Q C 0.887 176.864 176.000 -0.038 0.000 0.933 47 Q CA 0.351 56.165 55.803 0.018 0.000 0.939 47 Q CB -0.159 28.642 28.738 0.105 0.000 1.044 47 Q HN 0.289 nan 8.270 nan 0.000 0.513 48 S N 2.123 117.801 115.700 -0.036 0.000 2.560 48 S HA -0.036 4.435 4.470 0.001 0.000 0.284 48 S C 0.737 175.303 174.600 -0.057 0.000 1.327 48 S CA -0.218 57.963 58.200 -0.033 0.000 1.055 48 S CB 0.633 63.825 63.200 -0.014 0.000 0.868 48 S HN 0.284 nan 8.310 nan 0.000 0.506 49 D N 2.789 123.170 120.400 -0.032 0.000 2.349 49 D HA -0.002 4.638 4.640 0.001 0.000 0.224 49 D C 0.262 176.563 176.300 0.002 0.000 1.029 49 D CA 0.115 54.104 54.000 -0.019 0.000 0.879 49 D CB -0.367 40.429 40.800 -0.006 0.000 0.906 49 D HN 0.235 nan 8.370 nan 0.000 0.528 50 V N 2.907 122.811 119.914 -0.017 0.000 2.389 50 V HA 0.026 4.147 4.120 0.001 0.000 0.264 50 V C 0.935 176.996 176.094 -0.055 0.000 1.049 50 V CA -0.823 61.452 62.300 -0.041 0.000 0.932 50 V CB -0.004 31.778 31.823 -0.069 0.000 1.011 50 V HN 0.174 nan 8.190 nan 0.000 0.475 51 Y N 3.816 124.104 120.300 -0.021 0.000 2.274 51 Y HA -0.232 4.318 4.550 0.001 0.000 0.290 51 Y C 1.957 177.838 175.900 -0.032 0.000 1.145 51 Y CA 1.363 59.437 58.100 -0.043 0.000 1.203 51 Y CB -0.563 37.855 38.460 -0.070 0.000 0.984 51 Y HN 0.522 nan 8.280 nan 0.000 0.533 52 Q N 0.861 120.284 119.800 -0.629 0.000 2.124 52 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 52 Q C 2.363 178.309 176.000 -0.090 0.000 0.977 52 Q CA 2.070 57.635 55.803 -0.396 0.000 0.850 52 Q CB -0.523 27.953 28.738 -0.438 0.000 0.901 52 Q HN 0.490 nan 8.270 nan 0.000 0.429 53 V N 0.675 120.621 119.914 0.053 0.000 2.427 53 V HA -0.172 3.949 4.120 0.001 0.000 0.248 53 V C 1.223 177.449 176.094 0.221 0.000 1.051 53 V CA 1.232 63.655 62.300 0.205 0.000 1.048 53 V CB -0.418 31.466 31.823 0.102 0.000 0.666 53 V HN 0.288 nan 8.190 nan 0.000 0.456 57 A N 0.806 123.591 122.820 -0.058 0.000 1.902 57 A HA -0.064 4.257 4.320 0.001 0.000 0.217 57 A C 1.821 178.972 177.584 -0.722 0.000 1.181 57 A CA 2.538 54.318 52.037 -0.427 0.000 0.623 57 A CB -1.100 17.811 19.000 -0.149 0.000 0.818 57 A HN 0.392 nan 8.150 nan 0.000 0.443 58 V N -1.278 118.429 119.914 -0.345 0.000 2.515 58 V HA -0.195 3.926 4.120 0.001 0.000 0.250 58 V C 2.254 178.143 176.094 -0.343 0.000 1.058 58 V CA 1.680 63.830 62.300 -0.250 0.000 1.064 58 V CB -1.008 30.748 31.823 -0.112 0.000 0.675 58 V HN 0.522 nan 8.190 nan 0.000 0.461 59 F N 0.000 119.745 119.950 -0.342 0.000 2.095 59 F HA -0.162 4.365 4.527 0.001 0.000 0.298 59 F C 2.185 177.447 175.800 -0.896 0.000 1.104 59 F CA 1.459 59.130 58.000 -0.548 0.000 1.232 59 F CB -0.754 38.035 39.000 -0.352 0.000 0.987 59 F HN 0.039 nan 8.300 nan 0.000 0.475 60 L N -1.472 119.470 121.223 -0.469 0.000 2.013 60 L HA -0.276 4.064 4.340 0.001 0.000 0.212 60 L C 2.513 179.200 176.870 -0.305 0.000 1.073 60 L CA 1.222 55.834 54.840 -0.381 0.000 0.753 60 L CB -0.794 40.996 42.059 -0.449 0.000 0.890 60 L HN 0.057 nan 8.230 nan 0.000 0.432 61 F N 0.389 120.158 119.950 -0.302 0.000 2.091 61 F HA -0.173 4.354 4.527 0.001 0.000 0.299 61 F C 2.550 178.213 175.800 -0.229 0.000 1.103 61 F CA 1.194 59.043 58.000 -0.252 0.000 1.228 61 F CB -1.693 37.165 39.000 -0.236 0.000 0.984 61 F HN 0.044 nan 8.300 nan 0.000 0.477 62 G N -1.011 107.702 108.800 -0.146 0.000 2.476 62 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 62 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 62 G C 1.448 176.236 174.900 -0.186 0.000 1.164 62 G CA 1.055 46.033 45.100 -0.204 0.000 0.768 62 G HN 0.338 nan 8.290 nan 0.000 0.560 63 Y N 0.338 120.514 120.300 -0.206 0.000 2.352 63 Y HA 0.155 4.705 4.550 0.001 0.000 0.292 63 Y C 2.450 178.156 175.900 -0.323 0.000 1.136 63 Y CA 0.160 57.950 58.100 -0.516 0.000 1.227 63 Y CB -0.437 37.268 38.460 -1.257 0.000 0.991 63 Y HN 0.109 nan 8.280 nan 0.000 0.545 64 L N -0.233 121.001 121.223 0.017 0.000 2.607 64 L HA 0.066 4.406 4.340 0.001 0.000 0.228 64 L C 1.894 178.844 176.870 0.134 0.000 1.123 64 L CA 0.474 55.401 54.840 0.146 0.000 0.890 64 L CB -0.404 41.761 42.059 0.178 0.000 1.103 64 L HN 0.130 nan 8.230 nan 0.000 0.468 65 S N -1.112 114.659 115.700 0.117 0.000 2.595 65 S HA -0.079 4.392 4.470 0.001 0.000 0.235 65 S C 1.640 176.366 174.600 0.210 0.000 0.974 65 S CA 0.388 58.662 58.200 0.123 0.000 0.942 65 S CB -0.243 63.034 63.200 0.128 0.000 0.766 65 S HN 0.407 nan 8.310 nan 0.000 0.536 66 K N 1.135 121.666 120.400 0.219 0.000 2.288 66 K HA 0.018 4.338 4.320 0.001 0.000 0.201 66 K C 0.364 177.052 176.600 0.147 0.000 1.048 66 K CA 0.544 56.960 56.287 0.215 0.000 0.956 66 K CB -0.190 32.398 32.500 0.147 0.000 0.746 66 K HN 0.402 nan 8.250 nan 0.000 0.461 67 D N 1.721 122.193 120.400 0.120 0.000 2.346 67 D HA -0.058 4.583 4.640 0.001 0.000 0.260 67 D C 1.049 177.386 176.300 0.060 0.000 1.252 67 D CA 0.157 54.213 54.000 0.094 0.000 0.895 67 D CB 1.385 42.250 40.800 0.107 0.000 1.097 67 D HN -0.102 nan 8.370 nan 0.000 0.489 68 K N 3.741 124.170 120.400 0.049 0.000 2.147 68 K HA -0.136 4.185 4.320 0.001 0.000 0.205 68 K C 1.478 178.094 176.600 0.025 0.000 1.049 68 K CA 1.473 57.772 56.287 0.019 0.000 0.936 68 K CB -0.389 32.130 32.500 0.031 0.000 0.722 68 K HN 0.627 nan 8.250 nan 0.000 0.446 69 E N -0.147 120.081 120.200 0.046 0.000 2.110 69 E HA -0.074 4.276 4.350 0.001 0.000 0.193 69 E C 2.061 178.713 176.600 0.087 0.000 0.988 69 E CA 1.431 57.867 56.400 0.060 0.000 0.804 69 E CB -0.124 29.609 29.700 0.055 0.000 0.745 69 E HN 0.398 nan 8.360 nan 0.000 0.458 70 I N 1.063 121.673 120.570 0.065 0.000 2.252 70 I HA -0.234 3.937 4.170 0.001 0.000 0.245 70 I C 2.434 178.515 176.117 -0.059 0.000 1.102 70 I CA 0.982 62.271 61.300 -0.018 0.000 1.385 70 I CB -0.911 37.090 38.000 0.002 0.000 1.064 70 I HN 0.230 nan 8.210 nan 0.000 0.414 71 L N 0.527 121.728 121.223 -0.036 0.000 2.046 71 L HA -0.209 4.132 4.340 0.001 0.000 0.208 71 L C 2.580 179.493 176.870 0.071 0.000 1.077 71 L CA 1.638 56.449 54.840 -0.047 0.000 0.747 71 L CB -0.143 41.774 42.059 -0.237 0.000 0.896 71 L HN 0.131 nan 8.230 nan 0.000 0.432 72 I N -1.123 119.469 120.570 0.038 0.000 2.226 72 I HA -0.308 3.862 4.170 0.001 0.000 0.245 72 I C 1.538 177.641 176.117 -0.024 0.000 1.100 72 I CA 0.728 62.036 61.300 0.012 0.000 1.374 72 I CB -0.255 37.756 38.000 0.017 0.000 1.057 72 I HN 0.074 nan 8.210 nan 0.000 0.413 76 D N 0.194 120.330 120.400 -0.441 0.000 2.379 76 D HA 0.063 4.703 4.640 0.001 0.000 0.218 76 D C 1.160 177.235 176.300 -0.374 0.000 1.006 76 D CA 0.749 54.534 54.000 -0.358 0.000 0.893 76 D CB 0.556 41.199 40.800 -0.261 0.000 1.019 76 D HN 0.207 nan 8.370 nan 0.000 0.503 77 E N 0.205 120.069 120.200 -0.560 0.000 2.228 77 E HA 0.073 4.423 4.350 0.001 0.000 0.197 77 E C 2.311 178.604 176.600 -0.512 0.000 0.909 77 E CA 0.208 56.217 56.400 -0.652 0.000 0.911 77 E CB -0.030 28.907 29.700 -1.271 0.000 0.887 77 E HN 0.013 nan 8.360 nan 0.000 0.481 78 V N 2.870 122.426 119.914 -0.597 0.000 2.490 78 V HA -0.204 3.917 4.120 0.001 0.000 0.250 78 V C 2.446 178.448 176.094 -0.153 0.000 1.061 78 V CA 2.008 64.119 62.300 -0.316 0.000 1.064 78 V CB -0.908 30.741 31.823 -0.289 0.000 0.670 78 V HN 0.271 nan 8.190 nan 0.000 0.461 79 S N -0.023 115.552 115.700 -0.210 0.000 2.469 79 S HA -0.170 4.301 4.470 0.001 0.000 0.238 79 S C 1.680 176.142 174.600 -0.230 0.000 0.998 79 S CA 1.035 59.142 58.200 -0.155 0.000 0.957 79 S CB -0.418 62.670 63.200 -0.187 0.000 0.764 79 S HN 0.656 nan 8.310 nan 0.000 0.514 80 K N 1.215 121.489 120.400 -0.210 0.000 2.444 80 K HA 0.144 4.465 4.320 0.001 0.000 0.193 80 K C 0.292 176.776 176.600 -0.193 0.000 1.024 80 K CA -0.013 56.149 56.287 -0.208 0.000 1.077 80 K CB -0.001 32.420 32.500 -0.131 0.000 0.833 80 K HN 0.396 nan 8.250 nan 0.000 0.517 81 D N 1.274 121.596 120.400 -0.129 0.000 2.493 81 D HA -0.055 4.586 4.640 0.001 0.000 0.240 81 D C 0.424 176.652 176.300 -0.120 0.000 1.142 81 D CA 0.299 54.274 54.000 -0.041 0.000 0.872 81 D CB 0.721 41.569 40.800 0.081 0.000 1.173 81 D HN 0.013 nan 8.370 nan 0.000 0.467 82 N N 2.477 121.135 118.700 -0.070 0.000 2.457 82 N HA -0.093 4.648 4.740 0.001 0.000 0.180 82 N C 0.256 175.749 175.510 -0.028 0.000 1.050 82 N CA 0.333 53.347 53.050 -0.061 0.000 0.906 82 N CB 0.005 38.471 38.487 -0.035 0.000 0.968 82 N HN 0.460 nan 8.380 nan 0.000 0.445 83 N N 1.108 119.789 118.700 -0.032 0.000 2.422 83 N HA -0.013 4.728 4.740 0.001 0.000 0.266 83 N C 1.282 176.764 175.510 -0.046 0.000 1.007 83 N CA -0.475 52.540 53.050 -0.060 0.000 0.941 83 N CB 0.809 39.216 38.487 -0.133 0.000 1.115 83 N HN 0.212 nan 8.380 nan 0.000 0.492 84 W N 5.648 126.893 121.300 -0.092 0.000 2.374 84 W HA -0.093 4.568 4.660 0.001 0.000 0.288 84 W C 0.811 177.332 176.519 0.003 0.000 1.218 84 W CA 0.296 57.623 57.345 -0.030 0.000 1.245 84 W CB -0.457 28.985 29.460 -0.030 0.000 1.126 84 W HN 0.527 nan 8.180 nan 0.000 0.545 85 R N 0.895 120.789 120.500 -1.009 0.000 2.092 85 R HA -0.083 4.258 4.340 0.001 0.000 0.231 85 R C 2.428 178.528 176.300 -0.334 0.000 1.119 85 R CA 1.808 57.354 56.100 -0.922 0.000 0.970 85 R CB -0.644 29.051 30.300 -1.009 0.000 0.864 85 R HN 0.068 nan 8.270 nan 0.000 0.440 86 V N 1.295 121.089 119.914 -0.200 0.000 2.407 86 V HA -0.243 3.878 4.120 0.001 0.000 0.248 86 V C 2.338 178.420 176.094 -0.019 0.000 1.055 86 V CA 1.588 63.856 62.300 -0.053 0.000 1.049 86 V CB -0.470 31.380 31.823 0.044 0.000 0.662 86 V HN 0.315 nan 8.190 nan 0.000 0.455 87 Q N -0.374 119.443 119.800 0.028 0.000 2.124 87 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 87 Q C 2.330 178.406 176.000 0.126 0.000 0.977 87 Q CA 1.185 57.067 55.803 0.131 0.000 0.850 87 Q CB -0.309 28.596 28.738 0.277 0.000 0.901 87 Q HN 0.631 nan 8.270 nan 0.000 0.429 88 E N 0.219 120.470 120.200 0.085 0.000 2.077 88 E HA -0.109 4.242 4.350 0.001 0.000 0.193 88 E C 2.203 178.790 176.600 -0.022 0.000 0.989 88 E CA 0.792 57.233 56.400 0.069 0.000 0.800 88 E CB -0.221 29.508 29.700 0.048 0.000 0.746 88 E HN 0.151 nan 8.360 nan 0.000 0.452 89 V N 1.893 121.725 119.914 -0.138 0.000 2.515 89 V HA -0.179 3.942 4.120 0.001 0.000 0.250 89 V C 2.488 178.441 176.094 -0.234 0.000 1.058 89 V CA 0.948 63.035 62.300 -0.356 0.000 1.064 89 V CB -0.459 30.991 31.823 -0.621 0.000 0.675 89 V HN 0.237 nan 8.190 nan 0.000 0.461 90 L N 0.254 121.435 121.223 -0.069 0.000 2.042 90 L HA -0.214 4.127 4.340 0.001 0.000 0.210 90 L C 2.603 179.538 176.870 0.108 0.000 1.076 90 L CA 2.089 56.955 54.840 0.043 0.000 0.749 90 L CB -0.557 41.566 42.059 0.107 0.000 0.893 90 L HN 0.393 nan 8.230 nan 0.000 0.432 91 A N -0.206 122.676 122.820 0.104 0.000 1.933 91 A HA -0.238 4.083 4.320 0.001 0.000 0.218 91 A C 2.228 179.881 177.584 0.115 0.000 1.175 91 A CA 1.734 53.853 52.037 0.136 0.000 0.628 91 A CB -0.328 18.743 19.000 0.118 0.000 0.814 91 A HN 0.415 nan 8.150 nan 0.000 0.444 92 K N -0.348 120.078 120.400 0.044 0.000 2.057 92 K HA -0.008 4.312 4.320 0.001 0.000 0.206 92 K C 2.292 178.903 176.600 0.018 0.000 1.050 92 K CA 1.065 57.379 56.287 0.045 0.000 0.935 92 K CB -0.296 32.237 32.500 0.055 0.000 0.715 92 K HN 0.427 nan 8.250 nan 0.000 0.439 93 A N 0.886 123.680 122.820 -0.043 0.000 1.930 93 A HA -0.159 4.162 4.320 0.001 0.000 0.217 93 A C 1.962 179.539 177.584 -0.010 0.000 1.175 93 A CA 1.049 53.050 52.037 -0.059 0.000 0.627 93 A CB -0.604 18.345 19.000 -0.086 0.000 0.815 93 A HN 0.354 nan 8.150 nan 0.000 0.443 94 F N 1.098 120.973 119.950 -0.124 0.000 2.186 94 F HA -0.125 4.402 4.527 0.001 0.000 0.299 94 F C 1.793 177.491 175.800 -0.169 0.000 1.090 94 F CA 1.851 59.698 58.000 -0.256 0.000 1.307 94 F CB -0.238 38.509 39.000 -0.422 0.000 1.019 94 F HN 0.345 nan 8.300 nan 0.000 0.489 95 D N 0.169 120.499 120.400 -0.116 0.000 2.117 95 D HA -0.231 4.410 4.640 0.001 0.000 0.197 95 D C 2.100 178.277 176.300 -0.205 0.000 0.987 95 D CA 1.430 55.337 54.000 -0.155 0.000 0.829 95 D CB -0.222 40.585 40.800 0.012 0.000 0.961 95 D HN 0.363 nan 8.370 nan 0.000 0.460 96 E N -0.714 119.419 120.200 -0.112 0.000 2.085 96 E HA -0.188 4.163 4.350 0.001 0.000 0.194 96 E C 1.887 178.381 176.600 -0.176 0.000 0.994 96 E CA 0.985 57.334 56.400 -0.085 0.000 0.801 96 E CB -0.727 28.964 29.700 -0.015 0.000 0.743 96 E HN 0.414 nan 8.360 nan 0.000 0.453 97 F N 0.285 120.018 119.950 -0.361 0.000 2.095 97 F HA -0.235 4.293 4.527 0.002 0.000 0.298 97 F C 2.177 177.667 175.800 -0.516 0.000 1.104 97 F CA 1.749 59.504 58.000 -0.407 0.000 1.232 97 F CB -0.805 37.905 39.000 -0.484 0.000 0.987 97 F HN 0.150 nan 8.300 nan 0.000 0.475 98 C N 0.971 119.717 119.300 -0.922 0.000 2.429 98 C HA -0.171 4.290 4.460 0.001 0.000 0.277 98 C C 2.768 177.032 174.990 -1.211 0.000 1.262 98 C CA 1.476 59.798 59.018 -1.161 0.000 1.733 98 C CB -1.287 25.795 27.740 -1.096 0.000 2.010 98 C HN 0.589 nan 8.230 nan 0.000 0.483 99 K N 1.140 120.994 120.400 -0.910 0.000 2.097 99 K HA -0.173 4.148 4.320 0.001 0.000 0.206 99 K C 1.948 178.326 176.600 -0.370 0.000 1.049 99 K CA 1.463 57.443 56.287 -0.512 0.000 0.933 99 K CB -0.117 32.295 32.500 -0.147 0.000 0.717 99 K HN 0.444 nan 8.250 nan 0.000 0.442 100 K N 0.400 120.565 120.400 -0.392 0.000 2.148 100 K HA -0.087 4.234 4.320 0.001 0.000 0.204 100 K C 1.993 178.387 176.600 -0.343 0.000 1.050 100 K CA 1.633 57.749 56.287 -0.286 0.000 0.942 100 K CB -0.102 32.276 32.500 -0.205 0.000 0.724 100 K HN 0.437 nan 8.250 nan 0.000 0.446 101 I N -2.249 117.984 120.570 -0.562 0.000 3.968 101 I HA 0.176 4.347 4.170 0.001 0.000 0.328 101 I C -1.021 174.866 176.117 -0.384 0.000 1.290 101 I CA -0.317 60.695 61.300 -0.479 0.000 1.163 101 I CB 0.272 37.894 38.000 -0.631 0.000 1.024 101 I HN -0.034 nan 8.210 nan 0.000 0.413 102 E N -0.289 119.660 120.200 -0.418 0.000 7.592 102 E HA -0.185 4.165 4.350 0.001 0.000 0.435 102 E C -0.554 175.836 176.600 -0.350 0.000 0.467 102 E CA 0.323 56.550 56.400 -0.288 0.000 0.881 102 E CB -0.723 28.880 29.700 -0.162 0.000 0.959 102 E HN 0.339 nan 8.360 nan 0.000 0.262 103 Y N 1.708 121.884 120.300 -0.207 0.000 2.128 103 Y HA -0.256 4.295 4.550 0.001 0.000 0.284 103 Y C 2.606 178.297 175.900 -0.348 0.000 1.154 103 Y CA 2.087 60.064 58.100 -0.205 0.000 1.149 103 Y CB -0.204 38.212 38.460 -0.073 0.000 0.976 103 Y HN 0.507 nan 8.280 nan 0.000 0.505 104 K N 0.775 120.979 120.400 -0.327 0.000 2.063 104 K HA -0.209 4.112 4.320 0.001 0.000 0.208 104 K C 1.738 178.107 176.600 -0.385 0.000 1.048 104 K CA 1.719 57.616 56.287 -0.649 0.000 0.928 104 K CB -0.103 32.031 32.500 -0.610 0.000 0.713 104 K HN 0.232 nan 8.250 nan 0.000 0.442 105 K N -0.482 119.761 120.400 -0.261 0.000 2.365 105 K HA -0.009 4.311 4.320 0.001 0.000 0.199 105 K C 1.594 178.097 176.600 -0.162 0.000 1.045 105 K CA 0.813 56.987 56.287 -0.189 0.000 0.962 105 K CB 0.200 32.598 32.500 -0.169 0.000 0.759 105 K HN 0.155 nan 8.250 nan 0.000 0.469 106 A N 0.835 123.529 122.820 -0.210 0.000 2.251 106 A HA 0.092 4.413 4.320 0.001 0.000 0.209 106 A C 1.758 179.344 177.584 0.003 0.000 1.187 106 A CA 0.156 52.108 52.037 -0.141 0.000 0.823 106 A CB -0.357 18.434 19.000 -0.350 0.000 0.846 106 A HN 0.127 nan 8.150 nan 0.000 0.486 107 L N -0.170 121.038 121.223 -0.025 0.000 2.013 107 L HA -0.172 4.168 4.340 0.001 0.000 0.212 107 L C -0.476 176.472 176.870 0.130 0.000 1.073 107 L CA 1.745 56.627 54.840 0.069 0.000 0.753 107 L CB -1.550 40.493 42.059 -0.028 0.000 0.890 107 L HN 0.236 nan 8.230 nan 0.000 0.432 108 P HA -0.151 nan 4.420 nan 0.000 0.217 108 P C 1.752 179.160 177.300 0.179 0.000 1.150 108 P CA 1.487 64.660 63.100 0.121 0.000 0.832 108 P CB 0.082 31.835 31.700 0.089 0.000 0.787 109 I N -1.692 119.001 120.570 0.204 0.000 2.406 109 I HA -0.135 4.036 4.170 0.001 0.000 0.249 109 I C 2.178 178.502 176.117 0.344 0.000 1.122 109 I CA 0.866 62.329 61.300 0.273 0.000 1.431 109 I CB -0.411 37.737 38.000 0.248 0.000 1.087 109 I HN -0.167 nan 8.210 nan 0.000 0.424 110 I N 0.732 121.504 120.570 0.336 0.000 2.163 110 I HA -0.323 3.848 4.170 0.001 0.000 0.243 110 I C 2.035 178.367 176.117 0.358 0.000 1.085 110 I CA 1.427 62.978 61.300 0.418 0.000 1.347 110 I CB -0.446 37.795 38.000 0.401 0.000 1.044 110 I HN 0.229 nan 8.210 nan 0.000 0.408 111 D N 0.398 120.976 120.400 0.296 0.000 2.117 111 D HA -0.224 4.417 4.640 0.001 0.000 0.197 111 D C 2.031 178.462 176.300 0.219 0.000 0.987 111 D CA 1.246 55.389 54.000 0.238 0.000 0.829 111 D CB -0.245 40.667 40.800 0.188 0.000 0.961 111 D HN 0.444 nan 8.370 nan 0.000 0.460 112 E N -0.457 119.890 120.200 0.246 0.000 2.077 112 E HA -0.187 4.164 4.350 0.001 0.000 0.193 112 E C 1.925 178.664 176.600 0.232 0.000 0.989 112 E CA 0.936 57.468 56.400 0.220 0.000 0.800 112 E CB -0.134 29.712 29.700 0.243 0.000 0.746 112 E HN 0.248 nan 8.360 nan 0.000 0.452 113 W N 0.954 122.260 121.300 0.010 0.000 2.388 113 W HA -0.033 4.628 4.660 0.001 0.000 0.294 113 W C 2.225 178.700 176.519 -0.073 0.000 1.212 113 W CA 0.676 57.964 57.345 -0.097 0.000 1.271 113 W CB -0.516 28.760 29.460 -0.307 0.000 1.126 113 W HN 0.132 nan 8.180 nan 0.000 0.535 114 L N -0.057 121.299 121.223 0.222 0.000 2.201 114 L HA -0.165 4.175 4.340 0.001 0.000 0.212 114 L C 1.867 178.783 176.870 0.077 0.000 1.105 114 L CA 1.317 56.244 54.840 0.145 0.000 0.775 114 L CB -0.527 41.640 42.059 0.181 0.000 0.913 114 L HN -0.057 nan 8.230 nan 0.000 0.440 115 K N -0.927 119.515 120.400 0.071 0.000 2.358 115 K HA 0.086 4.407 4.320 0.001 0.000 0.197 115 K C 0.916 177.512 176.600 -0.008 0.000 1.025 115 K CA -0.172 56.133 56.287 0.030 0.000 1.104 115 K CB 0.654 33.178 32.500 0.041 0.000 0.855 115 K HN 0.075 nan 8.250 nan 0.000 0.531 116 S N 0.785 116.464 115.700 -0.036 0.000 2.569 116 S HA -0.049 4.422 4.470 0.001 0.000 0.274 116 S C 1.384 175.937 174.600 -0.078 0.000 1.353 116 S CA 0.155 58.296 58.200 -0.097 0.000 1.023 116 S CB 0.923 63.997 63.200 -0.209 0.000 0.876 116 S HN 0.344 nan 8.310 nan 0.000 0.540 117 S N 2.269 117.918 115.700 -0.085 0.000 2.478 117 S HA 0.063 4.534 4.470 0.001 0.000 0.222 117 S C 0.656 175.219 174.600 -0.060 0.000 1.008 117 S CA -0.104 58.059 58.200 -0.062 0.000 0.928 117 S CB -0.448 62.718 63.200 -0.056 0.000 0.781 117 S HN 0.725 nan 8.310 nan 0.000 0.518 118 N N 2.358 121.008 118.700 -0.084 0.000 2.420 118 N HA 0.143 4.884 4.740 0.001 0.000 0.262 118 N C 1.016 176.507 175.510 -0.032 0.000 1.144 118 N CA -0.311 52.709 53.050 -0.050 0.000 0.952 118 N CB 1.154 39.592 38.487 -0.083 0.000 1.081 118 N HN 0.403 nan 8.380 nan 0.000 0.480 119 L N 3.550 124.761 121.223 -0.021 0.000 2.187 119 L HA -0.095 4.245 4.340 0.001 0.000 0.213 119 L C 1.627 178.465 176.870 -0.053 0.000 1.100 119 L CA 1.596 56.399 54.840 -0.061 0.000 0.765 119 L CB -0.761 41.236 42.059 -0.104 0.000 0.904 119 L HN 0.568 nan 8.230 nan 0.000 0.437 120 H N -0.251 118.853 119.070 0.057 0.000 2.428 120 H HA -0.010 4.547 4.556 0.002 0.000 0.296 120 H C 2.035 177.377 175.328 0.024 0.000 1.062 120 H CA 1.624 57.739 56.048 0.113 0.000 1.350 120 H CB -0.221 29.578 29.762 0.063 0.000 1.403 120 H HN 0.464 nan 8.280 nan 0.000 0.533 121 T N 1.105 115.662 114.554 0.006 0.000 2.777 121 T HA -0.086 4.265 4.350 0.001 0.000 0.266 121 T C 2.150 176.830 174.700 -0.032 0.000 1.040 121 T CA 0.858 62.851 62.100 -0.178 0.000 1.141 121 T CB 0.042 68.648 68.868 -0.436 0.000 0.868 121 T HN 0.389 nan 8.240 nan 0.000 0.444 122 R N 0.715 121.202 120.500 -0.021 0.000 2.081 122 R HA 0.037 4.378 4.340 0.001 0.000 0.235 122 R C 2.710 179.027 176.300 0.029 0.000 1.131 122 R CA 0.946 57.056 56.100 0.016 0.000 0.960 122 R CB -0.264 30.034 30.300 -0.003 0.000 0.856 122 R HN 0.227 nan 8.270 nan 0.000 0.436 123 R N 0.802 121.307 120.500 0.007 0.000 2.096 123 R HA -0.082 4.259 4.340 0.001 0.000 0.235 123 R C 2.159 178.468 176.300 0.014 0.000 1.127 123 R CA 1.412 57.480 56.100 -0.055 0.000 0.968 123 R CB -0.196 29.953 30.300 -0.252 0.000 0.861 123 R HN 0.225 nan 8.270 nan 0.000 0.440 124 A N 0.554 123.423 122.820 0.082 0.000 1.933 124 A HA -0.106 4.214 4.320 0.001 0.000 0.218 124 A C 2.279 179.880 177.584 0.029 0.000 1.175 124 A CA 1.699 53.803 52.037 0.111 0.000 0.628 124 A CB -0.512 18.619 19.000 0.219 0.000 0.814 124 A HN 0.493 nan 8.150 nan 0.000 0.444 125 A N -1.055 121.720 122.820 -0.075 0.000 1.872 125 A HA -0.024 4.297 4.320 0.001 0.000 0.214 125 A C 2.316 180.010 177.584 0.183 0.000 1.187 125 A CA 2.146 54.085 52.037 -0.163 0.000 0.614 125 A CB -1.218 17.674 19.000 -0.179 0.000 0.826 125 A HN 0.413 nan 8.150 nan 0.000 0.442 126 T N -0.376 114.321 114.554 0.237 0.000 2.708 126 T HA -0.142 4.209 4.350 0.001 0.000 0.266 126 T C 1.935 176.859 174.700 0.373 0.000 1.037 126 T CA 1.825 64.155 62.100 0.384 0.000 1.146 126 T CB -0.206 68.763 68.868 0.168 0.000 0.865 126 T HN 0.603 nan 8.240 nan 0.000 0.435 127 E N 0.808 121.114 120.200 0.177 0.000 2.112 127 E HA 0.046 4.397 4.350 0.001 0.000 0.190 127 E C 2.340 179.019 176.600 0.131 0.000 0.979 127 E CA 1.165 57.646 56.400 0.134 0.000 0.814 127 E CB -0.790 28.940 29.700 0.051 0.000 0.762 127 E HN 0.427 nan 8.360 nan 0.000 0.460 128 G N 0.047 108.921 108.800 0.124 0.000 2.422 128 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 128 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 128 G C 1.167 176.081 174.900 0.025 0.000 1.140 128 G CA 0.665 45.831 45.100 0.111 0.000 0.775 128 G HN 0.259 nan 8.290 nan 0.000 0.545 129 L N 0.379 121.525 121.223 -0.128 0.000 2.591 129 L HA 0.279 4.619 4.340 0.001 0.000 0.228 129 L C 1.561 178.238 176.870 -0.321 0.000 1.133 129 L CA -0.035 54.526 54.840 -0.465 0.000 0.880 129 L CB -0.128 41.103 42.059 -1.380 0.000 1.033 129 L HN 0.082 nan 8.230 nan 0.000 0.450 130 R N 0.120 120.631 120.500 0.018 0.000 2.537 130 R HA 0.186 4.527 4.340 0.001 0.000 0.280 130 R C -0.181 176.169 176.300 0.083 0.000 1.058 130 R CA -0.065 56.142 56.100 0.177 0.000 1.057 130 R CB 0.428 30.844 30.300 0.193 0.000 0.973 130 R HN 0.075 nan 8.270 nan 0.000 0.438 131 I N 3.042 123.666 120.570 0.090 0.000 2.396 131 I HA -0.062 4.109 4.170 0.001 0.000 0.289 131 I C 0.742 176.955 176.117 0.160 0.000 1.056 131 I CA -0.165 61.224 61.300 0.149 0.000 1.365 131 I CB 0.727 38.794 38.000 0.113 0.000 1.407 131 I HN 0.656 nan 8.210 nan 0.000 0.509 132 W N 3.321 124.585 121.300 -0.061 0.000 2.335 132 W HA -0.203 4.458 4.660 0.001 0.000 0.311 132 W C 2.620 179.098 176.519 -0.069 0.000 1.213 132 W CA 1.727 58.980 57.345 -0.153 0.000 1.274 132 W CB -0.735 28.551 29.460 -0.290 0.000 1.148 132 W HN 0.551 nan 8.180 nan 0.000 0.498 133 T N -2.318 112.382 114.554 0.244 0.000 3.284 133 T HA 0.010 4.361 4.350 0.001 0.000 0.252 133 T C 1.000 175.812 174.700 0.188 0.000 1.144 133 T CA 0.550 62.780 62.100 0.216 0.000 1.021 133 T CB -0.482 68.529 68.868 0.237 0.000 0.984 133 T HN -0.010 nan 8.240 nan 0.000 0.545 134 N N 0.822 119.591 118.700 0.114 0.000 2.236 134 N HA 0.154 4.895 4.740 0.001 0.000 0.196 134 N C 0.134 175.627 175.510 -0.028 0.000 1.114 134 N CA -0.064 53.017 53.050 0.053 0.000 0.859 134 N CB 0.254 38.765 38.487 0.040 0.000 0.982 134 N HN 0.247 nan 8.380 nan 0.000 0.493 135 R N 1.090 121.540 120.500 -0.083 0.000 2.459 135 R HA 0.382 4.722 4.340 0.001 0.000 0.281 135 R C -2.248 173.937 176.300 -0.191 0.000 1.050 135 R CA -2.271 53.630 56.100 -0.333 0.000 1.055 135 R CB -0.474 29.416 30.300 -0.684 0.000 1.045 135 R HN -0.037 nan 8.270 nan 0.000 0.495 136 P HA -0.133 nan 4.420 nan 0.000 0.266 136 P C 0.136 177.450 177.300 0.024 0.000 1.186 136 P CA 0.568 63.646 63.100 -0.036 0.000 0.767 136 P CB 0.149 31.886 31.700 0.062 0.000 0.820 137 Y N 1.494 121.726 120.300 -0.113 0.000 2.760 137 Y HA -0.420 4.130 4.550 0.001 0.000 0.484 137 Y C 1.425 177.192 175.900 -0.220 0.000 1.172 137 Y CA 2.113 60.090 58.100 -0.205 0.000 2.808 137 Y CB -2.409 35.853 38.460 -0.331 0.000 0.948 137 Y HN 0.256 nan 8.280 nan 0.000 0.551 138 F N 0.827 120.762 119.950 -0.025 0.000 2.293 138 F HA -0.016 4.512 4.527 0.001 0.000 0.300 138 F C 2.357 178.070 175.800 -0.145 0.000 1.086 138 F CA 1.765 59.715 58.000 -0.082 0.000 1.375 138 F CB -0.544 38.526 39.000 0.117 0.000 1.045 138 F HN 0.144 nan 8.300 nan 0.000 0.516 139 K N 1.002 121.441 120.400 0.064 0.000 2.063 139 K HA -0.202 4.119 4.320 0.001 0.000 0.208 139 K C 1.653 178.259 176.600 0.011 0.000 1.048 139 K CA 1.753 58.082 56.287 0.071 0.000 0.928 139 K CB -0.236 32.303 32.500 0.066 0.000 0.713 139 K HN 0.081 nan 8.250 nan 0.000 0.442 140 E N -0.027 120.112 120.200 -0.101 0.000 2.230 140 E HA 0.081 4.431 4.350 0.001 0.000 0.192 140 E C -0.141 176.326 176.600 -0.222 0.000 0.987 140 E CA 0.624 56.947 56.400 -0.128 0.000 0.841 140 E CB 0.251 29.866 29.700 -0.142 0.000 0.783 140 E HN 0.296 nan 8.360 nan 0.000 0.481 141 N N 0.655 119.136 118.700 -0.365 0.000 2.757 141 N HA 0.134 4.875 4.740 0.001 0.000 0.296 141 N C -2.317 173.052 175.510 -0.235 0.000 1.874 141 N CA -0.932 51.894 53.050 -0.374 0.000 0.885 141 N CB 1.384 39.455 38.487 -0.693 0.000 1.242 141 N HN -0.015 nan 8.380 nan 0.000 0.488 142 P HA -0.151 nan 4.420 nan 0.000 0.216 142 P C 0.917 178.095 177.300 -0.203 0.000 1.154 142 P CA 1.493 64.328 63.100 -0.442 0.000 0.865 142 P CB 0.260 31.341 31.700 -1.031 0.000 0.789 143 N N -0.898 117.716 118.700 -0.142 0.000 2.223 143 N HA -0.154 4.587 4.740 0.001 0.000 0.185 143 N C 1.561 177.091 175.510 0.035 0.000 1.016 143 N CA 0.536 53.556 53.050 -0.050 0.000 0.863 143 N CB -0.261 38.209 38.487 -0.028 0.000 0.983 143 N HN 0.151 nan 8.380 nan 0.000 0.429 144 E N 0.682 120.947 120.200 0.109 0.000 2.153 144 E HA -0.145 4.206 4.350 0.001 0.000 0.194 144 E C 1.822 178.664 176.600 0.403 0.000 0.988 144 E CA 0.727 57.306 56.400 0.297 0.000 0.811 144 E CB -0.127 29.804 29.700 0.386 0.000 0.746 144 E HN 0.443 nan 8.360 nan 0.000 0.466 145 A N 1.035 124.021 122.820 0.277 0.000 1.861 145 A HA -0.012 4.309 4.320 0.001 0.000 0.212 145 A C 2.315 179.704 177.584 -0.326 0.000 1.199 145 A CA 0.479 52.455 52.037 -0.103 0.000 0.613 145 A CB -0.566 18.384 19.000 -0.084 0.000 0.846 145 A HN 0.112 nan 8.150 nan 0.000 0.446 146 I N -0.346 120.114 120.570 -0.185 0.000 2.145 146 I HA -0.340 3.831 4.170 0.001 0.000 0.244 146 I C 2.770 178.831 176.117 -0.093 0.000 1.075 146 I CA 2.145 63.355 61.300 -0.151 0.000 1.332 146 I CB -0.352 37.601 38.000 -0.077 0.000 1.033 146 I HN 0.437 nan 8.210 nan 0.000 0.410 147 R N 1.184 121.664 120.500 -0.033 0.000 2.073 147 R HA -0.156 4.184 4.340 0.001 0.000 0.234 147 R C 2.508 178.799 176.300 -0.014 0.000 1.134 147 R CA 1.419 57.526 56.100 0.012 0.000 0.952 147 R CB -0.155 30.174 30.300 0.049 0.000 0.850 147 R HN 0.244 nan 8.270 nan 0.000 0.433 148 R N 0.180 120.661 120.500 -0.032 0.000 2.083 148 R HA -0.110 4.231 4.340 0.001 0.000 0.237 148 R C 2.403 178.611 176.300 -0.154 0.000 1.137 148 R CA 1.996 58.073 56.100 -0.038 0.000 0.951 148 R CB -0.474 29.860 30.300 0.058 0.000 0.851 148 R HN 0.301 nan 8.270 nan 0.000 0.434 149 I N 0.635 120.988 120.570 -0.363 0.000 2.142 149 I HA -0.261 3.909 4.170 0.001 0.000 0.240 149 I C 2.636 178.670 176.117 -0.138 0.000 1.078 149 I CA 1.359 62.449 61.300 -0.351 0.000 1.343 149 I CB -0.487 37.186 38.000 -0.546 0.000 1.046 149 I HN 0.191 nan 8.210 nan 0.000 0.405 150 A N -0.124 122.662 122.820 -0.057 0.000 2.024 150 A HA -0.282 4.039 4.320 0.001 0.000 0.220 150 A C 2.038 179.570 177.584 -0.086 0.000 1.164 150 A CA 1.905 53.972 52.037 0.050 0.000 0.643 150 A CB -0.731 18.407 19.000 0.231 0.000 0.806 150 A HN 0.437 nan 8.150 nan 0.000 0.451 151 D N -0.793 119.566 120.400 -0.069 0.000 2.265 151 D HA -0.104 4.537 4.640 0.001 0.000 0.208 151 D C 0.536 176.778 176.300 -0.098 0.000 0.977 151 D CA 0.964 54.917 54.000 -0.078 0.000 0.871 151 D CB 0.081 40.862 40.800 -0.031 0.000 0.925 151 D HN 0.307 nan 8.370 nan 0.000 0.485 152 L N 0.597 121.764 121.223 -0.094 0.000 2.741 152 L HA 0.060 4.401 4.340 0.001 0.000 0.237 152 L C 1.991 178.790 176.870 -0.118 0.000 1.178 152 L CA 0.162 54.951 54.840 -0.086 0.000 0.973 152 L CB 0.096 42.125 42.059 -0.051 0.000 1.255 152 L HN -0.041 nan 8.230 nan 0.000 0.498 153 K N -0.361 119.917 120.400 -0.202 0.000 2.280 153 K HA -0.100 4.221 4.320 0.001 0.000 0.202 153 K C 0.568 177.034 176.600 -0.223 0.000 1.047 153 K CA 1.291 57.411 56.287 -0.278 0.000 0.942 153 K CB 0.006 32.078 32.500 -0.714 0.000 0.739 153 K HN 0.340 nan 8.250 nan 0.000 0.457 154 E N 1.704 121.789 120.200 -0.193 0.000 2.609 154 E HA 0.073 4.424 4.350 0.001 0.000 0.208 154 E C -0.884 175.662 176.600 -0.089 0.000 1.013 154 E CA -0.366 55.952 56.400 -0.137 0.000 1.093 154 E CB 0.397 30.009 29.700 -0.147 0.000 1.129 154 E HN 0.247 nan 8.360 nan 0.000 0.450 155 D N 0.729 121.084 120.400 -0.076 0.000 2.455 155 D HA -0.036 4.604 4.640 0.001 0.000 0.241 155 D C 1.322 177.598 176.300 -0.039 0.000 1.138 155 D CA 0.045 54.014 54.000 -0.053 0.000 0.877 155 D CB 1.722 42.495 40.800 -0.045 0.000 1.187 155 D HN -0.065 nan 8.370 nan 0.000 0.451 156 V N 2.839 122.732 119.914 -0.035 0.000 2.594 156 V HA -0.153 3.967 4.120 0.001 0.000 0.253 156 V C 1.415 177.498 176.094 -0.019 0.000 1.069 156 V CA 1.225 63.509 62.300 -0.027 0.000 1.082 156 V CB -0.225 31.581 31.823 -0.027 0.000 0.680 156 V HN 0.479 nan 8.190 nan 0.000 0.469 157 S N -0.562 115.129 115.700 -0.016 0.000 2.465 157 S HA 0.135 4.606 4.470 0.001 0.000 0.279 157 S C 1.106 175.717 174.600 0.019 0.000 1.201 157 S CA -0.398 57.803 58.200 0.001 0.000 1.053 157 S CB 1.146 64.347 63.200 0.002 0.000 0.953 157 S HN 0.547 nan 8.310 nan 0.000 0.488 158 E N 4.232 124.452 120.200 0.032 0.000 2.077 158 E HA -0.210 4.140 4.350 0.001 0.000 0.193 158 E C 1.186 177.830 176.600 0.073 0.000 0.989 158 E CA 1.276 57.699 56.400 0.039 0.000 0.800 158 E CB -0.279 29.442 29.700 0.035 0.000 0.746 158 E HN 0.924 nan 8.360 nan 0.000 0.452 159 Y N 1.053 121.323 120.300 -0.050 0.000 2.096 159 Y HA -0.318 4.233 4.550 0.001 0.000 0.278 159 Y C 2.098 177.976 175.900 -0.037 0.000 1.192 159 Y CA 1.907 59.977 58.100 -0.050 0.000 1.143 159 Y CB -0.613 37.790 38.460 -0.095 0.000 0.963 159 Y HN -0.055 nan 8.280 nan 0.000 0.505 160 V N 0.593 120.483 119.914 -0.039 0.000 2.358 160 V HA -0.297 3.824 4.120 0.001 0.000 0.246 160 V C 2.473 178.521 176.094 -0.076 0.000 1.047 160 V CA 2.249 64.486 62.300 -0.106 0.000 1.035 160 V CB -0.584 31.212 31.823 -0.046 0.000 0.658 160 V HN 0.346 nan 8.190 nan 0.000 0.452 161 R N 0.040 120.519 120.500 -0.035 0.000 2.081 161 R HA -0.157 4.183 4.340 0.001 0.000 0.235 161 R C 2.417 178.708 176.300 -0.015 0.000 1.131 161 R CA 1.388 57.477 56.100 -0.019 0.000 0.960 161 R CB -0.329 29.969 30.300 -0.004 0.000 0.856 161 R HN 0.511 nan 8.270 nan 0.000 0.436 162 K N -0.049 120.337 120.400 -0.024 0.000 2.063 162 K HA -0.104 4.216 4.320 0.001 0.000 0.208 162 K C 2.309 178.889 176.600 -0.032 0.000 1.048 162 K CA 1.392 57.667 56.287 -0.020 0.000 0.928 162 K CB -0.169 32.321 32.500 -0.018 0.000 0.713 162 K HN 0.001 nan 8.250 nan 0.000 0.442 163 S N 0.519 116.175 115.700 -0.074 0.000 2.356 163 S HA -0.113 4.358 4.470 0.001 0.000 0.223 163 S C 2.049 176.641 174.600 -0.014 0.000 1.032 163 S CA 1.064 59.232 58.200 -0.053 0.000 1.005 163 S CB -0.134 63.004 63.200 -0.104 0.000 0.867 163 S HN 0.060 nan 8.310 nan 0.000 0.449 164 V N 1.402 121.301 119.914 -0.024 0.000 2.252 164 V HA -0.189 3.931 4.120 0.001 0.000 0.249 164 V C 2.642 178.737 176.094 0.002 0.000 1.056 164 V CA 2.083 64.369 62.300 -0.023 0.000 1.022 164 V CB -1.576 30.236 31.823 -0.018 0.000 0.641 164 V HN 0.601 nan 8.190 nan 0.000 0.445 165 G N 0.162 108.977 108.800 0.025 0.000 2.476 165 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 165 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 165 G C 1.432 176.340 174.900 0.013 0.000 1.164 165 G CA 1.115 46.237 45.100 0.036 0.000 0.768 165 G HN 0.529 nan 8.290 nan 0.000 0.560 166 N N 1.054 119.763 118.700 0.015 0.000 2.270 166 N HA -0.008 4.733 4.740 0.001 0.000 0.181 166 N C 2.480 178.011 175.510 0.035 0.000 1.016 166 N CA 1.091 54.159 53.050 0.030 0.000 0.870 166 N CB -0.390 38.119 38.487 0.038 0.000 0.979 166 N HN 0.320 nan 8.380 nan 0.000 0.431 167 A N 1.193 124.022 122.820 0.016 0.000 1.898 167 A HA -0.025 4.296 4.320 0.001 0.000 0.216 167 A C 2.349 179.892 177.584 -0.068 0.000 1.181 167 A CA 0.832 52.864 52.037 -0.009 0.000 0.620 167 A CB -0.637 18.309 19.000 -0.091 0.000 0.819 167 A HN 0.187 nan 8.150 nan 0.000 0.442 168 L N -1.264 119.916 121.223 -0.072 0.000 2.093 168 L HA -0.125 4.216 4.340 0.001 0.000 0.208 168 L C 2.785 179.644 176.870 -0.019 0.000 1.085 168 L CA 1.416 56.219 54.840 -0.063 0.000 0.755 168 L CB -0.430 41.606 42.059 -0.038 0.000 0.904 168 L HN 0.430 nan 8.230 nan 0.000 0.435 169 R N 0.298 120.802 120.500 0.007 0.000 2.081 169 R HA -0.184 4.157 4.340 0.001 0.000 0.235 169 R C 1.864 178.217 176.300 0.089 0.000 1.131 169 R CA 1.880 58.016 56.100 0.060 0.000 0.960 169 R CB -0.175 30.167 30.300 0.071 0.000 0.856 169 R HN 0.340 nan 8.270 nan 0.000 0.436 170 D N 0.595 121.038 120.400 0.071 0.000 2.106 170 D HA -0.206 4.434 4.640 0.001 0.000 0.191 170 D C 1.937 178.286 176.300 0.082 0.000 0.997 170 D CA 1.598 55.643 54.000 0.075 0.000 0.834 170 D CB -0.283 40.574 40.800 0.096 0.000 0.956 170 D HN 0.352 nan 8.370 nan 0.000 0.448 171 I N 1.212 121.834 120.570 0.086 0.000 2.315 171 I HA -0.240 3.931 4.170 0.001 0.000 0.248 171 I C 2.538 178.753 176.117 0.162 0.000 1.117 171 I CA 1.069 62.456 61.300 0.146 0.000 1.404 171 I CB -0.368 37.673 38.000 0.069 0.000 1.071 171 I HN -0.011 nan 8.210 nan 0.000 0.419 172 S N 1.199 116.953 115.700 0.090 0.000 2.400 172 S HA -0.233 4.238 4.470 0.001 0.000 0.232 172 S C 1.912 176.540 174.600 0.046 0.000 1.025 172 S CA 1.183 59.428 58.200 0.075 0.000 0.993 172 S CB -0.441 62.800 63.200 0.068 0.000 0.808 172 S HN 0.436 nan 8.310 nan 0.000 0.478 173 K N 0.788 121.193 120.400 0.007 0.000 2.283 173 K HA 0.087 4.407 4.320 0.001 0.000 0.202 173 K C 2.091 178.618 176.600 -0.121 0.000 1.048 173 K CA 1.104 57.329 56.287 -0.103 0.000 0.948 173 K CB -0.011 32.391 32.500 -0.163 0.000 0.742 173 K HN 0.448 nan 8.250 nan 0.000 0.458 174 K N -0.875 119.465 120.400 -0.101 0.000 2.399 174 K HA 0.135 4.455 4.320 0.001 0.000 0.196 174 K C -0.103 176.141 176.600 -0.593 0.000 1.117 174 K CA 0.173 56.263 56.287 -0.328 0.000 0.965 174 K CB 0.719 33.006 32.500 -0.354 0.000 0.983 174 K HN -0.040 nan 8.250 nan 0.000 0.531 175 F N 1.049 120.986 119.950 -0.022 0.000 2.542 175 F HA 0.286 4.813 4.527 0.001 0.000 0.323 175 F C -2.160 173.626 175.800 -0.025 0.000 1.411 175 F CA -2.184 55.804 58.000 -0.019 0.000 1.124 175 F CB 1.177 40.169 39.000 -0.013 0.000 1.331 175 F HN -0.149 nan 8.300 nan 0.000 0.560 176 P HA -0.183 nan 4.420 nan 0.000 0.215 176 P C 1.239 178.559 177.300 0.034 0.000 1.157 176 P CA 1.624 64.745 63.100 0.034 0.000 0.874 176 P CB 0.360 32.062 31.700 0.003 0.000 0.790 177 D N -0.779 119.646 120.400 0.043 0.000 2.097 177 D HA -0.108 4.533 4.640 0.001 0.000 0.195 177 D C 2.132 178.453 176.300 0.035 0.000 0.989 177 D CA 1.020 55.039 54.000 0.032 0.000 0.827 177 D CB -0.775 40.047 40.800 0.036 0.000 0.966 177 D HN 0.149 nan 8.370 nan 0.000 0.456 178 L N 0.643 121.909 121.223 0.072 0.000 2.042 178 L HA -0.165 4.176 4.340 0.001 0.000 0.210 178 L C 2.603 179.475 176.870 0.003 0.000 1.076 178 L CA 0.824 55.690 54.840 0.043 0.000 0.749 178 L CB -0.524 41.565 42.059 0.051 0.000 0.893 178 L HN -0.037 nan 8.230 nan 0.000 0.432 179 V N -0.070 119.846 119.914 0.005 0.000 2.427 179 V HA -0.274 3.847 4.120 0.001 0.000 0.248 179 V C 2.576 178.601 176.094 -0.114 0.000 1.051 179 V CA 1.712 63.977 62.300 -0.058 0.000 1.048 179 V CB -0.552 31.243 31.823 -0.046 0.000 0.666 179 V HN 0.447 nan 8.190 nan 0.000 0.456 180 K N 0.209 120.563 120.400 -0.076 0.000 2.026 180 K HA -0.172 4.149 4.320 0.001 0.000 0.208 180 K C 2.139 178.691 176.600 -0.081 0.000 1.048 180 K CA 1.798 58.033 56.287 -0.087 0.000 0.929 180 K CB -0.267 32.206 32.500 -0.045 0.000 0.713 180 K HN 0.407 nan 8.250 nan 0.000 0.439 181 I N 1.199 121.743 120.570 -0.044 0.000 2.163 181 I HA -0.288 3.883 4.170 0.001 0.000 0.243 181 I C 2.538 178.637 176.117 -0.029 0.000 1.085 181 I CA 1.614 62.900 61.300 -0.023 0.000 1.347 181 I CB -0.295 37.705 38.000 -0.001 0.000 1.044 181 I HN 0.320 nan 8.210 nan 0.000 0.408 182 E N 1.180 121.351 120.200 -0.048 0.000 2.047 182 E HA -0.210 4.141 4.350 0.001 0.000 0.191 182 E C 1.983 178.471 176.600 -0.186 0.000 0.987 182 E CA 1.493 57.884 56.400 -0.014 0.000 0.799 182 E CB -0.229 29.480 29.700 0.014 0.000 0.752 182 E HN 0.216 nan 8.360 nan 0.000 0.449 183 L N 1.065 122.012 121.223 -0.462 0.000 2.141 183 L HA -0.047 4.294 4.340 0.001 0.000 0.209 183 L C 2.095 178.759 176.870 -0.342 0.000 1.094 183 L CA 1.549 55.878 54.840 -0.852 0.000 0.763 183 L CB -0.483 41.209 42.059 -0.613 0.000 0.908 183 L HN 0.103 nan 8.230 nan 0.000 0.437 184 K N -0.411 119.911 120.400 -0.131 0.000 2.211 184 K HA -0.119 4.202 4.320 0.001 0.000 0.204 184 K C 1.105 177.732 176.600 0.045 0.000 1.047 184 K CA 0.983 57.257 56.287 -0.022 0.000 0.935 184 K CB -0.159 32.336 32.500 -0.009 0.000 0.728 184 K HN 0.366 nan 8.250 nan 0.000 0.452 185 N N -0.438 118.330 118.700 0.113 0.000 2.398 185 N HA -0.038 4.703 4.740 0.001 0.000 0.188 185 N C -0.484 175.227 175.510 0.335 0.000 1.122 185 N CA 0.404 53.574 53.050 0.200 0.000 0.866 185 N CB 0.157 38.763 38.487 0.199 0.000 0.970 185 N HN 0.095 nan 8.380 nan 0.000 0.462 186 W N 1.795 123.091 121.300 -0.007 0.000 2.316 186 W HA 0.344 5.005 4.660 0.001 0.000 0.311 186 W C 0.398 176.869 176.519 -0.081 0.000 1.217 186 W CA -0.789 56.538 57.345 -0.031 0.000 1.199 186 W CB 0.574 30.031 29.460 -0.005 0.000 1.202 186 W HN -0.371 nan 8.180 nan 0.000 0.528 187 K N 4.563 125.026 120.400 0.106 0.000 2.264 187 K HA 0.256 4.576 4.320 0.001 0.000 0.277 187 K C -0.433 176.159 176.600 -0.013 0.000 1.067 187 K CA -1.048 55.250 56.287 0.018 0.000 0.900 187 K CB 1.086 33.584 32.500 -0.005 0.000 1.124 187 K HN 0.234 nan 8.250 nan 0.000 0.469 188 L N 3.541 124.734 121.223 -0.049 0.000 2.376 188 L HA 0.081 4.422 4.340 0.001 0.000 0.250 188 L C 0.895 177.737 176.870 -0.046 0.000 1.335 188 L CA 0.733 55.534 54.840 -0.064 0.000 1.214 188 L CB -0.695 41.271 42.059 -0.155 0.000 1.395 188 L HN 0.534 nan 8.230 nan 0.000 0.424 189 E N -0.690 119.487 120.200 -0.039 0.000 2.501 189 E HA 0.171 4.521 4.350 0.001 0.000 0.200 189 E C 0.114 176.695 176.600 -0.031 0.000 1.016 189 E CA -0.059 56.320 56.400 -0.034 0.000 0.921 189 E CB 0.605 30.285 29.700 -0.035 0.000 1.034 189 E HN 0.533 nan 8.360 nan 0.000 0.468 190 S N -0.722 114.961 115.700 -0.029 0.000 2.570 190 S HA 0.223 4.694 4.470 0.001 0.000 0.270 190 S C 0.452 175.045 174.600 -0.011 0.000 1.149 190 S CA -1.004 57.182 58.200 -0.024 0.000 0.837 190 S CB 2.006 65.185 63.200 -0.035 0.000 1.124 190 S HN 0.064 nan 8.310 nan 0.000 0.465 191 K N 0.622 121.017 120.400 -0.008 0.000 2.211 191 K HA -0.166 4.155 4.320 0.001 0.000 0.204 191 K C 1.066 177.671 176.600 0.009 0.000 1.047 191 K CA 1.990 58.279 56.287 0.003 0.000 0.935 191 K CB -0.268 32.231 32.500 -0.001 0.000 0.728 191 K HN 0.636 nan 8.250 nan 0.000 0.452 192 E N 1.232 121.429 120.200 -0.006 0.000 2.006 192 E HA -0.125 4.226 4.350 0.001 0.000 0.192 192 E C 1.896 178.498 176.600 0.002 0.000 0.993 192 E CA 1.434 57.828 56.400 -0.010 0.000 0.808 192 E CB -0.228 29.452 29.700 -0.034 0.000 0.764 192 E HN 0.352 nan 8.360 nan 0.000 0.449 193 I N 0.832 121.391 120.570 -0.018 0.000 2.394 193 I HA -0.252 3.919 4.170 0.001 0.000 0.251 193 I C 1.737 177.942 176.117 0.146 0.000 1.136 193 I CA 0.977 62.273 61.300 -0.007 0.000 1.425 193 I CB 0.018 37.960 38.000 -0.097 0.000 1.079 193 I HN 0.132 nan 8.210 nan 0.000 0.425 194 N N 0.497 119.261 118.700 0.107 0.000 2.142 194 N HA -0.265 4.475 4.740 0.001 0.000 0.186 194 N C 1.783 177.400 175.510 0.178 0.000 1.023 194 N CA 1.357 54.498 53.050 0.153 0.000 0.852 194 N CB -0.114 38.419 38.487 0.075 0.000 0.998 194 N HN 0.551 nan 8.380 nan 0.000 0.424 195 Q N 0.896 120.763 119.800 0.111 0.000 2.030 195 Q HA -0.114 4.227 4.340 0.001 0.000 0.204 195 Q C 2.034 178.103 176.000 0.115 0.000 0.986 195 Q CA 1.526 57.381 55.803 0.087 0.000 0.843 195 Q CB 0.088 28.856 28.738 0.050 0.000 0.904 195 Q HN 0.078 nan 8.270 nan 0.000 0.420 196 V N 0.389 120.391 119.914 0.147 0.000 2.332 196 V HA -0.275 3.846 4.120 0.001 0.000 0.248 196 V C 2.049 178.319 176.094 0.293 0.000 1.055 196 V CA 2.104 64.523 62.300 0.199 0.000 1.038 196 V CB -0.859 31.087 31.823 0.205 0.000 0.651 196 V HN 0.503 nan 8.190 nan 0.000 0.450 197 Y N 1.182 121.645 120.300 0.271 0.000 2.181 197 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 197 Y C 2.537 178.453 175.900 0.026 0.000 1.146 197 Y CA 1.655 59.867 58.100 0.187 0.000 1.164 197 Y CB -0.135 38.456 38.460 0.218 0.000 0.982 197 Y HN 0.054 nan 8.280 nan 0.000 0.515 198 K N 0.501 120.944 120.400 0.072 0.000 2.032 198 K HA -0.171 4.149 4.320 0.001 0.000 0.209 198 K C 2.195 178.709 176.600 -0.143 0.000 1.048 198 K CA 1.702 57.955 56.287 -0.056 0.000 0.927 198 K CB -0.962 31.558 32.500 0.032 0.000 0.712 198 K HN 0.429 nan 8.250 nan 0.000 0.441 199 L N 0.366 121.546 121.223 -0.072 0.000 2.046 199 L HA -0.151 4.189 4.340 0.001 0.000 0.208 199 L C 2.425 179.224 176.870 -0.119 0.000 1.077 199 L CA 1.325 56.121 54.840 -0.073 0.000 0.747 199 L CB -0.471 41.580 42.059 -0.014 0.000 0.896 199 L HN 0.116 nan 8.230 nan 0.000 0.432 200 A N -0.847 121.880 122.820 -0.156 0.000 2.123 200 A HA -0.066 4.255 4.320 0.001 0.000 0.214 200 A C 2.209 179.619 177.584 -0.290 0.000 1.152 200 A CA 1.176 53.103 52.037 -0.183 0.000 0.728 200 A CB -0.231 18.666 19.000 -0.172 0.000 0.814 200 A HN 0.464 nan 8.150 nan 0.000 0.464 201 S N -1.177 114.256 115.700 -0.445 0.000 2.554 201 S HA 0.128 4.599 4.470 0.001 0.000 0.226 201 S C 1.411 175.789 174.600 -0.370 0.000 0.980 201 S CA 0.522 58.428 58.200 -0.490 0.000 0.939 201 S CB 0.198 62.861 63.200 -0.896 0.000 0.832 201 S HN 0.306 nan 8.310 nan 0.000 0.486 202 K N 1.983 122.143 120.400 -0.399 0.000 2.089 202 K HA -0.070 4.251 4.320 0.001 0.000 0.210 202 K C 0.406 176.615 176.600 -0.652 0.000 1.048 202 K CA 1.874 57.798 56.287 -0.605 0.000 0.926 202 K CB -0.613 31.340 32.500 -0.912 0.000 0.714 202 K HN 0.502 nan 8.250 nan 0.000 0.448 203 F N -0.060 119.830 119.950 -0.099 0.000 2.647 203 F HA 0.285 4.813 4.527 0.001 0.000 0.300 203 F C -0.025 175.728 175.800 -0.078 0.000 1.106 203 F CA -1.114 56.841 58.000 -0.075 0.000 1.313 203 F CB -0.082 38.882 39.000 -0.060 0.000 1.007 203 F HN -0.067 nan 8.300 nan 0.000 0.536 204 I N -3.525 117.041 120.570 -0.007 0.000 2.562 204 I HA 0.535 4.706 4.170 0.001 0.000 0.301 204 I C -0.008 176.084 176.117 -0.041 0.000 1.003 204 I CA -0.997 60.288 61.300 -0.026 0.000 1.127 204 I CB 0.734 38.690 38.000 -0.074 0.000 1.304 204 I HN -0.260 nan 8.210 nan 0.000 0.446 205 D N 0.000 120.388 120.400 -0.019 0.000 6.856 205 D HA 0.000 4.641 4.640 0.001 0.000 0.175 205 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 205 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683