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 1f8x_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKKTIYFGAG WFTDRQNKAY KEAMEALKEN PTIDLENSYV PLDNQYKGIR DATA SEQUENCE VDEHPEYLHD KVWATATYNN DLNGIKTNDI MLGVYIPDEE DVGLGMELGY DATA SEQUENCE ALSQGKYVLL VIPDEDYGKP INLMSWGVSD NVIKMSQLKD FNFNKPRFDF DATA SEQUENCE YEGAVY 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.314 177.300 0.023 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.706 31.700 0.010 0.000 0.726 3 K N 0.855 121.267 120.400 0.021 0.000 2.422 3 K HA 0.574 4.895 4.320 0.002 0.000 0.251 3 K C -0.596 176.012 176.600 0.014 0.000 0.933 3 K CA -0.792 55.510 56.287 0.024 0.000 0.798 3 K CB 2.827 35.334 32.500 0.011 0.000 1.238 3 K HN 0.319 nan 8.250 nan 0.000 0.428 4 K N 1.634 122.037 120.400 0.005 0.000 2.207 4 K HA 0.385 4.706 4.320 0.002 0.000 0.255 4 K C -0.028 176.523 176.600 -0.082 0.000 0.941 4 K CA -0.498 55.774 56.287 -0.026 0.000 0.825 4 K CB 1.941 34.434 32.500 -0.011 0.000 1.119 4 K HN 0.808 nan 8.250 nan 0.000 0.430 5 T N -0.602 113.920 114.554 -0.053 0.000 2.929 5 T HA 0.731 5.082 4.350 0.002 0.000 0.284 5 T C 0.673 175.342 174.700 -0.050 0.000 1.014 5 T CA -0.850 61.221 62.100 -0.048 0.000 1.051 5 T CB 0.750 69.619 68.868 0.002 0.000 1.028 5 T HN 0.586 nan 8.240 nan 0.000 0.485 6 I N -0.914 119.634 120.570 -0.038 0.000 3.067 6 I HA 0.739 4.910 4.170 0.002 0.000 0.312 6 I C -1.464 174.740 176.117 0.144 0.000 1.073 6 I CA -1.920 59.391 61.300 0.017 0.000 1.016 6 I CB 2.173 40.142 38.000 -0.051 0.000 1.227 6 I HN 0.743 nan 8.210 nan 0.000 0.456 7 Y N 2.684 123.040 120.300 0.093 0.000 2.334 7 Y HA 0.463 5.014 4.550 0.002 0.000 0.336 7 Y C -1.182 174.829 175.900 0.185 0.000 0.960 7 Y CA -0.997 57.203 58.100 0.167 0.000 1.164 7 Y CB 1.313 39.838 38.460 0.107 0.000 1.155 7 Y HN 0.549 nan 8.280 nan 0.000 0.478 8 F N 6.541 126.289 119.950 -0.337 0.000 2.651 8 F HA 0.402 4.930 4.527 0.001 0.000 0.347 8 F C 0.705 176.398 175.800 -0.179 0.000 1.284 8 F CA -0.630 57.228 58.000 -0.237 0.000 1.175 8 F CB -0.240 38.585 39.000 -0.292 0.000 1.542 8 F HN 0.704 nan 8.300 nan 0.000 0.661 9 G N 4.055 112.755 108.800 -0.167 0.000 2.356 9 G HA2 0.558 4.519 3.960 0.002 0.000 0.300 9 G HA3 0.558 4.519 3.960 0.002 0.000 0.300 9 G C -1.084 173.650 174.900 -0.276 0.000 1.107 9 G CA 0.014 45.124 45.100 0.017 0.000 0.960 9 G HN 0.935 nan 8.290 nan 0.000 0.418 10 A N 2.238 124.953 122.820 -0.175 0.000 2.512 10 A HA 0.755 5.076 4.320 0.002 0.000 0.294 10 A C 0.223 177.916 177.584 0.182 0.000 1.054 10 A CA -0.071 51.883 52.037 -0.139 0.000 0.756 10 A CB 0.883 19.561 19.000 -0.537 0.000 1.293 10 A HN 1.445 nan 8.150 nan 0.000 0.395 11 G N 0.309 109.135 108.800 0.044 0.000 2.594 11 G HA2 0.409 4.370 3.960 0.002 0.000 0.243 11 G HA3 0.409 4.370 3.960 0.002 0.000 0.243 11 G C 0.191 174.992 174.900 -0.165 0.000 1.229 11 G CA 0.324 45.285 45.100 -0.232 0.000 0.843 11 G HN 1.714 nan 8.290 nan 0.000 0.578 12 W N 0.367 121.219 121.300 -0.748 0.000 2.075 12 W HA 0.465 5.126 4.660 0.001 0.000 0.332 12 W C -0.145 176.048 176.519 -0.543 0.000 0.905 12 W CA -1.131 55.875 57.345 -0.564 0.000 2.126 12 W CB -0.419 28.696 29.460 -0.575 0.000 1.143 12 W HN 0.286 nan 8.180 nan 0.000 0.542 13 F N 2.417 122.264 119.950 -0.171 0.000 2.797 13 F HA 0.275 4.803 4.527 0.002 0.000 0.302 13 F C 1.053 176.826 175.800 -0.045 0.000 1.130 13 F CA 0.588 58.504 58.000 -0.139 0.000 1.387 13 F CB -0.095 38.766 39.000 -0.230 0.000 1.107 13 F HN -0.084 nan 8.300 nan 0.000 0.577 14 T N -5.189 109.413 114.554 0.081 0.000 2.792 14 T HA 0.194 4.545 4.350 0.002 0.000 0.303 14 T C 0.230 174.958 174.700 0.048 0.000 1.310 14 T CA -0.856 61.284 62.100 0.067 0.000 1.007 14 T CB 1.779 70.683 68.868 0.060 0.000 1.335 14 T HN -0.209 nan 8.240 nan 0.000 0.504 15 D N 0.326 120.752 120.400 0.043 0.000 2.097 15 D HA -0.069 4.572 4.640 0.002 0.000 0.195 15 D C 2.063 178.391 176.300 0.047 0.000 0.989 15 D CA 1.289 55.312 54.000 0.039 0.000 0.827 15 D CB 0.017 40.837 40.800 0.033 0.000 0.966 15 D HN 0.501 nan 8.370 nan 0.000 0.456 16 R N 0.496 121.025 120.500 0.047 0.000 2.066 16 R HA -0.079 4.262 4.340 0.002 0.000 0.232 16 R C 2.518 178.860 176.300 0.069 0.000 1.131 16 R CA 0.969 57.102 56.100 0.055 0.000 0.955 16 R CB -0.207 30.121 30.300 0.047 0.000 0.851 16 R HN 0.273 nan 8.270 nan 0.000 0.432 17 Q N 0.425 120.263 119.800 0.062 0.000 2.077 17 Q HA -0.208 4.133 4.340 0.002 0.000 0.206 17 Q C 1.755 177.835 176.000 0.132 0.000 0.989 17 Q CA 2.050 57.899 55.803 0.078 0.000 0.853 17 Q CB -0.231 28.534 28.738 0.044 0.000 0.907 17 Q HN 0.417 nan 8.270 nan 0.000 0.418 18 N N 0.091 118.848 118.700 0.095 0.000 2.289 18 N HA -0.156 4.585 4.740 0.002 0.000 0.184 18 N C 1.556 177.150 175.510 0.140 0.000 1.016 18 N CA 0.901 54.005 53.050 0.090 0.000 0.872 18 N CB 0.017 38.507 38.487 0.005 0.000 0.973 18 N HN 0.123 nan 8.380 nan 0.000 0.433 19 K N 0.882 121.351 120.400 0.114 0.000 2.025 19 K HA -0.016 4.305 4.320 0.002 0.000 0.207 19 K C 2.029 178.719 176.600 0.149 0.000 1.049 19 K CA 1.122 57.475 56.287 0.111 0.000 0.933 19 K CB -0.087 32.462 32.500 0.081 0.000 0.714 19 K HN 0.120 nan 8.250 nan 0.000 0.438 20 A N 0.515 123.428 122.820 0.155 0.000 1.877 20 A HA -0.216 4.105 4.320 0.002 0.000 0.216 20 A C 2.072 179.797 177.584 0.235 0.000 1.186 20 A CA 1.568 53.702 52.037 0.162 0.000 0.620 20 A CB -1.060 18.019 19.000 0.132 0.000 0.822 20 A HN 0.597 nan 8.150 nan 0.000 0.443 21 Y N 0.489 120.878 120.300 0.148 0.000 2.081 21 Y HA -0.335 4.216 4.550 0.002 0.000 0.280 21 Y C 2.408 178.453 175.900 0.242 0.000 1.163 21 Y CA 2.524 60.780 58.100 0.261 0.000 1.135 21 Y CB -0.126 38.472 38.460 0.230 0.000 0.970 21 Y HN 0.228 nan 8.280 nan 0.000 0.498 22 K N 0.685 121.350 120.400 0.443 0.000 2.002 22 K HA -0.175 4.146 4.320 0.002 0.000 0.209 22 K C 1.934 178.626 176.600 0.153 0.000 1.048 22 K CA 2.108 58.551 56.287 0.260 0.000 0.930 22 K CB -0.415 32.184 32.500 0.165 0.000 0.714 22 K HN 0.486 nan 8.250 nan 0.000 0.438 23 E N -0.143 120.144 120.200 0.145 0.000 2.065 23 E HA -0.274 4.077 4.350 0.002 0.000 0.201 23 E C 2.012 178.676 176.600 0.107 0.000 1.016 23 E CA 1.444 57.909 56.400 0.108 0.000 0.818 23 E CB -0.292 29.471 29.700 0.106 0.000 0.749 23 E HN 0.370 nan 8.360 nan 0.000 0.453 24 A N 1.064 123.973 122.820 0.148 0.000 1.908 24 A HA -0.233 4.088 4.320 0.002 0.000 0.218 24 A C 2.145 179.799 177.584 0.117 0.000 1.181 24 A CA 1.824 53.965 52.037 0.173 0.000 0.627 24 A CB -0.482 18.674 19.000 0.260 0.000 0.818 24 A HN 0.200 nan 8.150 nan 0.000 0.445 25 M N -0.291 119.317 119.600 0.014 0.000 2.108 25 M HA -0.157 4.324 4.480 0.002 0.000 0.261 25 M C 1.802 178.051 176.300 -0.085 0.000 1.066 25 M CA 2.334 57.515 55.300 -0.198 0.000 1.107 25 M CB -0.417 32.018 32.600 -0.275 0.000 1.356 25 M HN 0.478 nan 8.290 nan 0.000 0.406 26 E N -0.118 120.074 120.200 -0.013 0.000 2.072 26 E HA -0.053 4.298 4.350 0.002 0.000 0.191 26 E C 1.854 178.465 176.600 0.019 0.000 0.985 26 E CA 1.802 58.202 56.400 0.001 0.000 0.801 26 E CB -0.551 29.161 29.700 0.021 0.000 0.750 26 E HN 0.499 nan 8.360 nan 0.000 0.452 27 A N 0.618 123.465 122.820 0.045 0.000 1.902 27 A HA -0.131 4.190 4.320 0.002 0.000 0.217 27 A C 2.357 179.987 177.584 0.077 0.000 1.181 27 A CA 1.513 53.590 52.037 0.068 0.000 0.623 27 A CB -0.786 18.269 19.000 0.091 0.000 0.818 27 A HN 0.356 nan 8.150 nan 0.000 0.443 28 L N -0.907 120.353 121.223 0.061 0.000 2.093 28 L HA -0.171 4.170 4.340 0.002 0.000 0.208 28 L C 2.464 179.342 176.870 0.013 0.000 1.085 28 L CA 1.512 56.381 54.840 0.049 0.000 0.755 28 L CB -0.353 41.702 42.059 -0.006 0.000 0.904 28 L HN 0.339 nan 8.230 nan 0.000 0.435 29 K N -0.063 120.328 120.400 -0.014 0.000 2.283 29 K HA -0.153 4.168 4.320 0.002 0.000 0.202 29 K C 1.699 178.302 176.600 0.005 0.000 1.048 29 K CA 1.060 57.335 56.287 -0.021 0.000 0.948 29 K CB 0.044 32.523 32.500 -0.034 0.000 0.742 29 K HN 0.427 nan 8.250 nan 0.000 0.458 30 E N 0.307 120.522 120.200 0.025 0.000 2.400 30 E HA -0.020 4.331 4.350 0.002 0.000 0.195 30 E C 0.285 176.919 176.600 0.055 0.000 1.012 30 E CA -0.201 56.220 56.400 0.035 0.000 0.875 30 E CB 0.167 29.890 29.700 0.038 0.000 0.859 30 E HN 0.119 nan 8.360 nan 0.000 0.498 31 N N 2.063 120.813 118.700 0.083 0.000 2.416 31 N HA 0.007 4.748 4.740 0.002 0.000 0.265 31 N C -1.992 173.581 175.510 0.105 0.000 1.195 31 N CA -1.476 51.652 53.050 0.129 0.000 0.943 31 N CB 1.115 39.742 38.487 0.233 0.000 1.115 31 N HN -0.144 nan 8.380 nan 0.000 0.481 32 P HA -0.090 nan 4.420 nan 0.000 0.221 32 P C 0.868 178.214 177.300 0.076 0.000 1.145 32 P CA 1.320 64.458 63.100 0.062 0.000 0.795 32 P CB 0.162 31.890 31.700 0.046 0.000 0.775 33 T N -4.688 109.946 114.554 0.133 0.000 3.144 33 T HA 0.172 4.523 4.350 0.002 0.000 0.249 33 T C 0.566 175.346 174.700 0.133 0.000 1.089 33 T CA -0.028 62.165 62.100 0.155 0.000 0.989 33 T CB -0.384 68.626 68.868 0.236 0.000 0.992 33 T HN -0.175 nan 8.240 nan 0.000 0.540 34 I N 2.346 122.962 120.570 0.077 0.000 2.406 34 I HA 0.399 4.570 4.170 0.002 0.000 0.290 34 I C -0.772 175.324 176.117 -0.035 0.000 0.999 34 I CA -1.055 60.224 61.300 -0.034 0.000 1.124 34 I CB 1.657 39.608 38.000 -0.083 0.000 1.289 34 I HN 0.144 nan 8.210 nan 0.000 0.441 35 D N 6.151 126.520 120.400 -0.051 0.000 2.479 35 D HA 0.124 4.765 4.640 0.002 0.000 0.218 35 D C 0.750 177.017 176.300 -0.055 0.000 1.131 35 D CA -0.311 53.666 54.000 -0.038 0.000 0.916 35 D CB 0.751 41.536 40.800 -0.025 0.000 1.022 35 D HN 0.333 nan 8.370 nan 0.000 0.515 36 L N 3.492 124.677 121.223 -0.063 0.000 2.240 36 L HA 0.023 4.364 4.340 0.002 0.000 0.211 36 L C 1.933 178.755 176.870 -0.081 0.000 1.106 36 L CA 1.300 56.088 54.840 -0.087 0.000 0.793 36 L CB -0.277 41.720 42.059 -0.103 0.000 0.927 36 L HN 0.355 nan 8.230 nan 0.000 0.446 37 E N -0.105 120.058 120.200 -0.061 0.000 2.265 37 E HA -0.209 4.142 4.350 0.002 0.000 0.196 37 E C 1.250 177.824 176.600 -0.043 0.000 0.996 37 E CA 1.628 57.995 56.400 -0.054 0.000 0.832 37 E CB -0.237 29.439 29.700 -0.040 0.000 0.756 37 E HN 0.657 nan 8.360 nan 0.000 0.491 38 N N -0.742 117.939 118.700 -0.032 0.000 2.177 38 N HA 0.163 4.905 4.740 0.002 0.000 0.218 38 N C -0.774 174.740 175.510 0.007 0.000 1.182 38 N CA -0.235 52.809 53.050 -0.010 0.000 0.882 38 N CB 0.808 39.294 38.487 -0.001 0.000 1.052 38 N HN -0.108 nan 8.380 nan 0.000 0.519 39 S N 0.142 115.832 115.700 -0.016 0.000 2.645 39 S HA 0.139 4.610 4.470 0.002 0.000 0.266 39 S C -0.731 173.892 174.600 0.039 0.000 1.258 39 S CA -0.301 57.906 58.200 0.011 0.000 0.990 39 S CB 0.757 63.933 63.200 -0.039 0.000 0.967 39 S HN 0.218 nan 8.310 nan 0.000 0.556 40 Y N 1.279 121.550 120.300 -0.049 0.000 2.331 40 Y HA 0.517 5.067 4.550 0.002 0.000 0.338 40 Y C -1.007 174.779 175.900 -0.190 0.000 0.976 40 Y CA -0.620 57.435 58.100 -0.075 0.000 1.137 40 Y CB 0.598 39.069 38.460 0.019 0.000 1.172 40 Y HN 0.286 nan 8.280 nan 0.000 0.478 41 V N 10.219 129.815 119.914 -0.530 0.000 2.350 41 V HA 0.233 4.354 4.120 0.002 0.000 0.285 41 V C -1.828 173.949 176.094 -0.528 0.000 1.014 41 V CA -1.770 60.298 62.300 -0.388 0.000 0.831 41 V CB 1.378 33.002 31.823 -0.330 0.000 1.000 41 V HN 0.734 nan 8.190 nan 0.000 0.433 42 P HA -0.219 nan 4.420 nan 0.000 0.214 42 P C 1.845 179.022 177.300 -0.206 0.000 1.172 42 P CA 1.561 64.609 63.100 -0.086 0.000 0.925 42 P CB 0.197 32.035 31.700 0.231 0.000 0.793 43 L N -1.319 119.707 121.223 -0.329 0.000 2.450 43 L HA -0.182 4.159 4.340 0.002 0.000 0.225 43 L C 0.838 177.543 176.870 -0.275 0.000 1.145 43 L CA 1.252 55.830 54.840 -0.437 0.000 0.801 43 L CB -0.642 41.037 42.059 -0.633 0.000 0.924 43 L HN 0.026 nan 8.230 nan 0.000 0.447 44 D N -1.049 119.189 120.400 -0.269 0.000 2.368 44 D HA 0.044 4.685 4.640 0.002 0.000 0.218 44 D C 0.331 176.493 176.300 -0.230 0.000 1.112 44 D CA 0.277 54.137 54.000 -0.233 0.000 0.834 44 D CB 0.220 40.874 40.800 -0.244 0.000 0.953 44 D HN 0.316 nan 8.370 nan 0.000 0.505 45 N N -0.078 118.487 118.700 -0.226 0.000 2.301 45 N HA 0.022 4.763 4.740 0.002 0.000 0.247 45 N C -0.374 175.133 175.510 -0.006 0.000 1.347 45 N CA -0.316 52.651 53.050 -0.139 0.000 0.844 45 N CB 0.963 39.283 38.487 -0.279 0.000 1.332 45 N HN -0.127 nan 8.380 nan 0.000 0.494 46 Q N 0.405 120.205 119.800 -0.000 0.000 2.392 46 Q HA 0.001 4.342 4.340 0.002 0.000 0.262 46 Q C -0.252 175.787 176.000 0.065 0.000 1.003 46 Q CA 0.014 55.853 55.803 0.059 0.000 0.888 46 Q CB 0.687 29.547 28.738 0.203 0.000 1.260 46 Q HN 0.421 nan 8.270 nan 0.000 0.435 47 Y N 1.924 122.106 120.300 -0.197 0.000 2.712 47 Y HA -0.199 4.352 4.550 0.002 0.000 0.333 47 Y C 0.844 176.770 175.900 0.045 0.000 1.225 47 Y CA 0.975 58.995 58.100 -0.133 0.000 1.499 47 Y CB 0.345 38.617 38.460 -0.314 0.000 1.288 47 Y HN 0.743 nan 8.280 nan 0.000 0.575 48 K N 3.270 123.364 120.400 -0.509 0.000 3.363 48 K HA -0.265 4.056 4.320 0.002 0.000 0.313 48 K C 0.744 177.232 176.600 -0.187 0.000 1.259 48 K CA 0.904 56.942 56.287 -0.415 0.000 0.942 48 K CB -1.746 30.488 32.500 -0.443 0.000 1.229 48 K HN 1.292 nan 8.250 nan 0.000 0.440 49 G N 0.800 109.541 108.800 -0.097 0.000 2.176 49 G HA2 -0.285 3.676 3.960 0.002 0.000 0.252 49 G HA3 -0.285 3.676 3.960 0.002 0.000 0.252 49 G C -0.009 174.861 174.900 -0.049 0.000 1.024 49 G CA 0.453 45.515 45.100 -0.063 0.000 0.755 49 G HN 0.637 nan 8.290 nan 0.000 0.507 50 I N -1.815 118.747 120.570 -0.013 0.000 2.406 50 I HA 0.797 4.968 4.170 0.002 0.000 0.290 50 I C 0.097 176.266 176.117 0.086 0.000 0.999 50 I CA -1.885 59.368 61.300 -0.078 0.000 1.124 50 I CB 1.160 38.871 38.000 -0.481 0.000 1.289 50 I HN 0.089 nan 8.210 nan 0.000 0.441 51 R N 4.550 125.107 120.500 0.095 0.000 2.357 51 R HA 0.337 4.678 4.340 0.002 0.000 0.296 51 R C 1.273 177.592 176.300 0.031 0.000 1.052 51 R CA -0.164 56.015 56.100 0.132 0.000 0.988 51 R CB 1.645 31.995 30.300 0.083 0.000 1.025 51 R HN 0.797 nan 8.270 nan 0.000 0.469 52 V N -0.415 119.471 119.914 -0.048 0.000 2.913 52 V HA -0.179 3.942 4.120 0.002 0.000 0.260 52 V C 1.450 177.542 176.094 -0.003 0.000 1.098 52 V CA 1.770 63.968 62.300 -0.170 0.000 1.121 52 V CB -0.574 31.065 31.823 -0.306 0.000 0.714 52 V HN 0.814 nan 8.190 nan 0.000 0.487 53 D N 0.440 120.885 120.400 0.075 0.000 2.234 53 D HA -0.179 4.462 4.640 0.002 0.000 0.205 53 D C 1.783 178.081 176.300 -0.003 0.000 0.962 53 D CA 1.230 55.271 54.000 0.068 0.000 0.855 53 D CB -0.058 40.824 40.800 0.136 0.000 0.951 53 D HN 0.611 nan 8.370 nan 0.000 0.500 54 E N -0.525 119.656 120.200 -0.031 0.000 2.318 54 E HA -0.018 4.333 4.350 0.002 0.000 0.193 54 E C -0.052 176.264 176.600 -0.474 0.000 0.998 54 E CA 0.452 56.736 56.400 -0.194 0.000 0.859 54 E CB 0.222 29.841 29.700 -0.135 0.000 0.812 54 E HN 0.436 nan 8.360 nan 0.000 0.492 55 H N -0.501 118.567 119.070 -0.003 0.000 2.429 55 H HA 0.113 4.670 4.556 0.002 0.000 0.231 55 H C -2.017 173.355 175.328 0.073 0.000 1.416 55 H CA -1.530 54.552 56.048 0.057 0.000 1.443 55 H CB 0.889 30.716 29.762 0.109 0.000 1.591 55 H HN 0.026 nan 8.280 nan 0.000 0.507 56 P HA -0.231 nan 4.420 nan 0.000 0.224 56 P C 1.113 178.455 177.300 0.070 0.000 1.142 56 P CA 1.070 64.203 63.100 0.054 0.000 0.778 56 P CB 0.483 32.201 31.700 0.029 0.000 0.764 57 E N -0.688 119.563 120.200 0.085 0.000 2.515 57 E HA -0.176 4.175 4.350 0.002 0.000 0.201 57 E C 0.683 177.199 176.600 -0.140 0.000 1.071 57 E CA 0.793 57.178 56.400 -0.025 0.000 0.880 57 E CB -0.800 28.851 29.700 -0.082 0.000 0.828 57 E HN 0.363 nan 8.360 nan 0.000 0.540 58 Y N 0.426 120.667 120.300 -0.099 0.000 2.458 58 Y HA 0.264 4.815 4.550 0.002 0.000 0.256 58 Y C 1.994 177.776 175.900 -0.197 0.000 1.159 58 Y CA -0.257 57.718 58.100 -0.209 0.000 1.261 58 Y CB 0.292 38.413 38.460 -0.566 0.000 1.119 58 Y HN -0.065 nan 8.280 nan 0.000 0.524 59 L N -0.778 120.452 121.223 0.013 0.000 2.127 59 L HA -0.253 4.088 4.340 0.002 0.000 0.211 59 L C 0.920 177.711 176.870 -0.131 0.000 1.089 59 L CA 1.663 56.468 54.840 -0.057 0.000 0.757 59 L CB -0.284 41.752 42.059 -0.039 0.000 0.899 59 L HN 0.388 nan 8.230 nan 0.000 0.434 60 H N -2.736 116.352 119.070 0.030 0.000 2.581 60 H HA 0.151 4.708 4.556 0.002 0.000 0.275 60 H C -0.245 175.125 175.328 0.071 0.000 1.126 60 H CA -0.637 55.439 56.048 0.047 0.000 1.097 60 H CB -0.013 29.759 29.762 0.017 0.000 1.626 60 H HN -0.010 nan 8.280 nan 0.000 0.565 61 D N 1.596 122.118 120.400 0.203 0.000 2.383 61 D HA 0.006 4.647 4.640 0.002 0.000 0.245 61 D C 0.753 177.215 176.300 0.269 0.000 1.263 61 D CA 0.062 54.194 54.000 0.219 0.000 0.936 61 D CB 0.571 41.533 40.800 0.271 0.000 1.053 61 D HN 0.282 nan 8.370 nan 0.000 0.507 62 K N 1.898 122.402 120.400 0.174 0.000 2.152 62 K HA -0.099 4.222 4.320 0.002 0.000 0.206 62 K C 1.828 178.492 176.600 0.107 0.000 1.048 62 K CA 0.863 57.226 56.287 0.127 0.000 0.933 62 K CB 0.240 32.785 32.500 0.074 0.000 0.721 62 K HN 0.283 nan 8.250 nan 0.000 0.447 63 V N 0.059 120.045 119.914 0.119 0.000 2.358 63 V HA -0.213 3.908 4.120 0.002 0.000 0.246 63 V C 1.949 178.018 176.094 -0.041 0.000 1.047 63 V CA 1.566 63.883 62.300 0.028 0.000 1.035 63 V CB -0.527 31.335 31.823 0.066 0.000 0.658 63 V HN 0.471 nan 8.190 nan 0.000 0.452 64 W N 1.163 122.486 121.300 0.037 0.000 2.355 64 W HA -0.190 4.471 4.660 0.002 0.000 0.309 64 W C 2.482 179.034 176.519 0.055 0.000 1.206 64 W CA 2.272 59.688 57.345 0.117 0.000 1.284 64 W CB -0.368 29.323 29.460 0.385 0.000 1.145 64 W HN 0.183 nan 8.180 nan 0.000 0.502 65 A N -0.116 122.878 122.820 0.290 0.000 1.883 65 A HA -0.230 4.091 4.320 0.002 0.000 0.217 65 A C 1.910 179.448 177.584 -0.077 0.000 1.186 65 A CA 2.676 54.776 52.037 0.105 0.000 0.624 65 A CB -1.480 17.651 19.000 0.218 0.000 0.822 65 A HN 0.333 nan 8.150 nan 0.000 0.444 66 T N 0.265 114.780 114.554 -0.065 0.000 2.652 66 T HA -0.087 4.265 4.350 0.002 0.000 0.267 66 T C 2.243 176.874 174.700 -0.115 0.000 1.039 66 T CA 1.979 64.040 62.100 -0.066 0.000 1.153 66 T CB -0.555 68.269 68.868 -0.073 0.000 0.863 66 T HN 0.628 nan 8.240 nan 0.000 0.428 67 A N 1.181 123.817 122.820 -0.307 0.000 1.877 67 A HA -0.129 4.192 4.320 0.002 0.000 0.216 67 A C 2.586 180.026 177.584 -0.241 0.000 1.186 67 A CA 2.201 54.025 52.037 -0.355 0.000 0.620 67 A CB -1.316 17.185 19.000 -0.831 0.000 0.822 67 A HN 0.489 nan 8.150 nan 0.000 0.443 68 T N -1.488 112.839 114.554 -0.379 0.000 2.746 68 T HA -0.186 4.165 4.350 0.002 0.000 0.267 68 T C 1.804 176.438 174.700 -0.111 0.000 1.039 68 T CA 1.744 63.647 62.100 -0.327 0.000 1.142 68 T CB -0.453 67.930 68.868 -0.808 0.000 0.866 68 T HN 0.566 nan 8.240 nan 0.000 0.444 69 Y N 2.350 122.530 120.300 -0.200 0.000 2.145 69 Y HA -0.148 4.403 4.550 0.002 0.000 0.286 69 Y C 2.067 177.888 175.900 -0.131 0.000 1.145 69 Y CA 1.417 59.442 58.100 -0.125 0.000 1.148 69 Y CB -0.726 37.664 38.460 -0.116 0.000 0.981 69 Y HN 0.276 nan 8.280 nan 0.000 0.507 70 N N -0.110 118.512 118.700 -0.131 0.000 2.223 70 N HA -0.216 4.525 4.740 0.002 0.000 0.185 70 N C 1.736 177.127 175.510 -0.198 0.000 1.016 70 N CA 0.940 53.872 53.050 -0.196 0.000 0.863 70 N CB -0.346 38.097 38.487 -0.074 0.000 0.983 70 N HN 0.506 nan 8.380 nan 0.000 0.429 71 N N 0.765 119.396 118.700 -0.116 0.000 2.142 71 N HA -0.137 4.604 4.740 0.002 0.000 0.186 71 N C 0.666 176.082 175.510 -0.156 0.000 1.023 71 N CA 0.974 53.998 53.050 -0.043 0.000 0.852 71 N CB 0.180 38.726 38.487 0.099 0.000 0.998 71 N HN 0.154 nan 8.380 nan 0.000 0.424 72 D N 1.125 121.450 120.400 -0.126 0.000 2.097 72 D HA -0.105 4.536 4.640 0.002 0.000 0.197 72 D C 2.118 178.195 176.300 -0.372 0.000 0.984 72 D CA 0.582 54.512 54.000 -0.116 0.000 0.826 72 D CB -0.357 40.473 40.800 0.049 0.000 0.973 72 D HN 0.295 nan 8.370 nan 0.000 0.460 73 L N 1.009 121.906 121.223 -0.544 0.000 2.079 73 L HA -0.156 4.185 4.340 0.002 0.000 0.210 73 L C 2.260 178.938 176.870 -0.320 0.000 1.081 73 L CA 0.928 55.373 54.840 -0.660 0.000 0.752 73 L CB -0.510 41.036 42.059 -0.855 0.000 0.896 73 L HN 0.137 nan 8.230 nan 0.000 0.433 74 N N 0.560 119.086 118.700 -0.290 0.000 2.244 74 N HA -0.136 4.605 4.740 0.002 0.000 0.183 74 N C 1.786 177.149 175.510 -0.245 0.000 1.016 74 N CA 1.359 54.294 53.050 -0.192 0.000 0.866 74 N CB 0.099 38.497 38.487 -0.149 0.000 0.980 74 N HN 0.312 nan 8.380 nan 0.000 0.430 75 G N 1.335 109.836 108.800 -0.498 0.000 2.402 75 G HA2 -0.103 3.858 3.960 0.002 0.000 0.216 75 G HA3 -0.103 3.858 3.960 0.002 0.000 0.216 75 G C 1.736 176.594 174.900 -0.070 0.000 1.162 75 G CA 0.367 45.125 45.100 -0.571 0.000 0.777 75 G HN 0.286 nan 8.290 nan 0.000 0.539 76 I N 1.393 121.816 120.570 -0.245 0.000 2.163 76 I HA -0.172 3.999 4.170 0.002 0.000 0.240 76 I C 2.866 178.953 176.117 -0.049 0.000 1.081 76 I CA 1.836 62.989 61.300 -0.246 0.000 1.353 76 I CB -0.219 37.594 38.000 -0.311 0.000 1.054 76 I HN 0.282 nan 8.210 nan 0.000 0.407 77 K N 1.012 121.412 120.400 -0.000 0.000 2.148 77 K HA -0.120 4.201 4.320 0.002 0.000 0.204 77 K C 1.686 178.278 176.600 -0.013 0.000 1.050 77 K CA 1.855 58.136 56.287 -0.010 0.000 0.942 77 K CB -0.666 31.848 32.500 0.024 0.000 0.724 77 K HN 0.405 nan 8.250 nan 0.000 0.446 78 T N -1.970 112.578 114.554 -0.010 0.000 3.107 78 T HA 0.144 4.495 4.350 0.002 0.000 0.249 78 T C 0.383 175.100 174.700 0.029 0.000 1.096 78 T CA -0.552 61.552 62.100 0.006 0.000 1.012 78 T CB -0.204 68.667 68.868 0.005 0.000 0.977 78 T HN 0.069 nan 8.240 nan 0.000 0.527 79 N N 1.356 120.084 118.700 0.046 0.000 2.459 79 N HA 0.294 5.035 4.740 0.002 0.000 0.288 79 N C 0.093 175.636 175.510 0.055 0.000 1.186 79 N CA -0.604 52.487 53.050 0.068 0.000 0.917 79 N CB 1.987 40.551 38.487 0.128 0.000 1.219 79 N HN 0.031 nan 8.380 nan 0.000 0.525 80 D N 0.137 120.566 120.400 0.049 0.000 2.091 80 D HA 0.031 4.672 4.640 0.002 0.000 0.199 80 D C 0.505 176.858 176.300 0.087 0.000 0.980 80 D CA 1.271 55.302 54.000 0.052 0.000 0.831 80 D CB 0.484 41.304 40.800 0.034 0.000 0.987 80 D HN 0.376 nan 8.370 nan 0.000 0.460 81 I N 0.887 121.511 120.570 0.090 0.000 2.493 81 I HA 0.253 4.424 4.170 0.002 0.000 0.298 81 I C 0.004 176.213 176.117 0.153 0.000 0.998 81 I CA -0.896 60.500 61.300 0.159 0.000 1.137 81 I CB 1.542 39.637 38.000 0.158 0.000 1.310 81 I HN -0.097 nan 8.210 nan 0.000 0.445 82 M N 6.807 126.503 119.600 0.159 0.000 2.063 82 M HA 0.414 4.895 4.480 0.002 0.000 0.348 82 M C -1.477 174.896 176.300 0.122 0.000 1.180 82 M CA -0.333 55.048 55.300 0.135 0.000 1.059 82 M CB 0.565 33.197 32.600 0.054 0.000 1.544 82 M HN 0.440 nan 8.290 nan 0.000 0.447 83 L N 5.141 126.446 121.223 0.137 0.000 2.309 83 L HA 0.901 5.242 4.340 0.002 0.000 0.282 83 L C -0.188 176.687 176.870 0.008 0.000 1.036 83 L CA 0.124 55.002 54.840 0.063 0.000 0.806 83 L CB 1.759 43.850 42.059 0.053 0.000 1.220 83 L HN 0.819 nan 8.230 nan 0.000 0.429 84 G N 4.569 113.357 108.800 -0.021 0.000 2.782 84 G HA2 0.510 4.471 3.960 0.002 0.000 0.289 84 G HA3 0.510 4.471 3.960 0.002 0.000 0.289 84 G C -1.323 173.570 174.900 -0.010 0.000 1.463 84 G CA -0.399 44.695 45.100 -0.009 0.000 1.019 84 G HN 0.443 nan 8.290 nan 0.000 0.536 85 V N 3.149 123.001 119.914 -0.104 0.000 2.439 85 V HA 0.193 4.314 4.120 0.002 0.000 0.271 85 V C -0.458 175.673 176.094 0.063 0.000 1.040 85 V CA -0.263 62.010 62.300 -0.046 0.000 1.002 85 V CB 0.196 31.932 31.823 -0.146 0.000 1.000 85 V HN 0.631 nan 8.190 nan 0.000 0.477 86 Y N 5.505 125.788 120.300 -0.029 0.000 2.377 86 Y HA 0.623 5.174 4.550 0.002 0.000 0.339 86 Y C -0.140 175.771 175.900 0.018 0.000 1.011 86 Y CA -1.037 57.056 58.100 -0.013 0.000 1.093 86 Y CB 1.594 40.027 38.460 -0.045 0.000 1.201 86 Y HN 0.404 nan 8.280 nan 0.000 0.455 87 I N 8.545 129.005 120.570 -0.182 0.000 2.437 87 I HA 0.237 4.408 4.170 0.002 0.000 0.279 87 I C -2.059 173.998 176.117 -0.099 0.000 1.028 87 I CA -2.588 58.682 61.300 -0.050 0.000 1.142 87 I CB 1.292 39.263 38.000 -0.049 0.000 1.266 87 I HN 0.518 nan 8.210 nan 0.000 0.461 88 P HA -0.191 nan 4.420 nan 0.000 0.218 88 P C 0.331 177.697 177.300 0.110 0.000 1.154 88 P CA 1.617 64.838 63.100 0.202 0.000 0.872 88 P CB 0.172 32.001 31.700 0.216 0.000 0.790 89 D N -1.915 118.515 120.400 0.050 0.000 2.525 89 D HA 0.088 4.729 4.640 0.002 0.000 0.229 89 D C 0.025 176.317 176.300 -0.014 0.000 1.202 89 D CA -0.059 53.950 54.000 0.015 0.000 0.828 89 D CB -0.532 40.277 40.800 0.015 0.000 1.008 89 D HN 0.178 nan 8.370 nan 0.000 0.493 90 E N 0.500 120.674 120.200 -0.044 0.000 3.844 90 E HA 0.064 4.415 4.350 0.002 0.000 0.260 90 E C -1.007 175.516 176.600 -0.129 0.000 1.163 90 E CA -0.267 56.098 56.400 -0.058 0.000 1.261 90 E CB 0.518 30.199 29.700 -0.031 0.000 1.261 90 E HN 0.247 nan 8.360 nan 0.000 0.399 91 E N 1.389 121.502 120.200 -0.144 0.000 2.257 91 E HA 0.062 4.413 4.350 0.002 0.000 0.278 91 E C -0.507 176.015 176.600 -0.129 0.000 1.049 91 E CA -0.234 56.022 56.400 -0.240 0.000 0.876 91 E CB 0.745 30.363 29.700 -0.136 0.000 1.035 91 E HN 0.089 nan 8.360 nan 0.000 0.419 92 D N 3.207 123.523 120.400 -0.139 0.000 2.317 92 D HA -0.024 4.617 4.640 0.002 0.000 0.252 92 D C 0.556 176.844 176.300 -0.019 0.000 1.174 92 D CA -0.154 53.816 54.000 -0.051 0.000 0.866 92 D CB 1.660 42.459 40.800 -0.002 0.000 1.127 92 D HN 0.239 nan 8.370 nan 0.000 0.467 93 V N 4.553 124.453 119.914 -0.025 0.000 2.515 93 V HA -0.057 4.064 4.120 0.002 0.000 0.250 93 V C 1.918 178.025 176.094 0.022 0.000 1.058 93 V CA 2.413 64.713 62.300 0.001 0.000 1.064 93 V CB -0.431 31.381 31.823 -0.018 0.000 0.675 93 V HN 0.730 nan 8.190 nan 0.000 0.461 94 G N -0.211 108.599 108.800 0.018 0.000 2.418 94 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 94 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 94 G C 1.498 176.451 174.900 0.089 0.000 1.158 94 G CA 1.124 46.261 45.100 0.062 0.000 0.771 94 G HN 0.501 nan 8.290 nan 0.000 0.545 95 L N 1.608 122.882 121.223 0.086 0.000 2.093 95 L HA 0.178 4.519 4.340 0.002 0.000 0.208 95 L C 2.805 179.735 176.870 0.100 0.000 1.085 95 L CA 2.106 57.008 54.840 0.102 0.000 0.755 95 L CB -0.962 41.150 42.059 0.089 0.000 0.904 95 L HN 0.171 nan 8.230 nan 0.000 0.435 96 G N -0.536 108.319 108.800 0.092 0.000 2.476 96 G HA2 -0.345 3.616 3.960 0.002 0.000 0.218 96 G HA3 -0.345 3.616 3.960 0.002 0.000 0.218 96 G C 1.610 176.556 174.900 0.076 0.000 1.164 96 G CA 1.051 46.207 45.100 0.094 0.000 0.768 96 G HN 0.396 nan 8.290 nan 0.000 0.560 97 M N 0.870 120.513 119.600 0.072 0.000 2.080 97 M HA -0.081 4.400 4.480 0.002 0.000 0.260 97 M C 2.395 178.741 176.300 0.077 0.000 1.068 97 M CA 1.892 57.237 55.300 0.075 0.000 1.109 97 M CB -0.695 31.953 32.600 0.079 0.000 1.342 97 M HN 0.398 nan 8.290 nan 0.000 0.405 98 E N 0.211 120.446 120.200 0.059 0.000 2.204 98 E HA -0.180 4.171 4.350 0.002 0.000 0.195 98 E C 2.079 178.702 176.600 0.040 0.000 0.990 98 E CA 1.172 57.587 56.400 0.025 0.000 0.821 98 E CB -0.232 29.471 29.700 0.005 0.000 0.750 98 E HN 0.551 nan 8.360 nan 0.000 0.477 99 L N 0.145 121.397 121.223 0.048 0.000 2.027 99 L HA -0.064 4.277 4.340 0.002 0.000 0.206 99 L C 2.643 179.524 176.870 0.019 0.000 1.074 99 L CA 1.229 56.084 54.840 0.024 0.000 0.745 99 L CB -0.728 41.347 42.059 0.026 0.000 0.898 99 L HN 0.211 nan 8.230 nan 0.000 0.433 100 G N -1.123 107.703 108.800 0.044 0.000 2.422 100 G HA2 -0.332 3.629 3.960 0.002 0.000 0.218 100 G HA3 -0.332 3.629 3.960 0.002 0.000 0.218 100 G C 1.530 176.458 174.900 0.047 0.000 1.146 100 G CA 0.699 45.824 45.100 0.041 0.000 0.769 100 G HN 0.349 nan 8.290 nan 0.000 0.547 101 Y N 1.682 121.953 120.300 -0.049 0.000 2.184 101 Y HA 0.117 4.668 4.550 0.002 0.000 0.290 101 Y C 2.938 178.784 175.900 -0.090 0.000 1.129 101 Y CA 1.420 59.477 58.100 -0.072 0.000 1.144 101 Y CB -0.159 38.239 38.460 -0.104 0.000 0.995 101 Y HN 0.237 nan 8.280 nan 0.000 0.513 102 A N 0.186 122.972 122.820 -0.057 0.000 1.933 102 A HA -0.213 4.108 4.320 0.002 0.000 0.218 102 A C 2.164 179.663 177.584 -0.142 0.000 1.175 102 A CA 1.732 53.693 52.037 -0.126 0.000 0.628 102 A CB -1.194 17.771 19.000 -0.059 0.000 0.814 102 A HN 0.619 nan 8.150 nan 0.000 0.444 103 L N 0.642 121.803 121.223 -0.103 0.000 2.046 103 L HA -0.157 4.184 4.340 0.002 0.000 0.208 103 L C 2.732 179.529 176.870 -0.123 0.000 1.077 103 L CA 2.668 57.454 54.840 -0.089 0.000 0.747 103 L CB -0.474 41.550 42.059 -0.058 0.000 0.896 103 L HN 0.483 nan 8.230 nan 0.000 0.432 104 S N -1.540 114.055 115.700 -0.174 0.000 2.419 104 S HA -0.161 4.310 4.470 0.002 0.000 0.233 104 S C 1.641 176.088 174.600 -0.254 0.000 1.016 104 S CA 0.796 58.874 58.200 -0.203 0.000 0.974 104 S CB -0.490 62.573 63.200 -0.228 0.000 0.786 104 S HN 0.600 nan 8.310 nan 0.000 0.492 105 Q N 0.814 120.418 119.800 -0.327 0.000 2.247 105 Q HA 0.307 4.648 4.340 0.002 0.000 0.205 105 Q C 1.232 177.146 176.000 -0.144 0.000 0.896 105 Q CA 0.490 56.128 55.803 -0.276 0.000 0.950 105 Q CB -0.268 28.253 28.738 -0.362 0.000 1.054 105 Q HN 0.773 nan 8.270 nan 0.000 0.482 106 G N 1.596 110.332 108.800 -0.107 0.000 2.225 106 G HA2 -0.255 3.706 3.960 0.002 0.000 0.267 106 G HA3 -0.255 3.706 3.960 0.002 0.000 0.267 106 G C -0.007 174.884 174.900 -0.014 0.000 1.024 106 G CA 0.273 45.342 45.100 -0.052 0.000 0.784 106 G HN 0.100 nan 8.290 nan 0.000 0.507 107 K N -0.785 119.602 120.400 -0.021 0.000 2.087 107 K HA 0.408 4.729 4.320 0.002 0.000 0.255 107 K C -0.126 176.532 176.600 0.097 0.000 0.988 107 K CA -1.083 55.228 56.287 0.040 0.000 0.915 107 K CB 1.109 33.618 32.500 0.015 0.000 1.043 107 K HN 0.241 nan 8.250 nan 0.000 0.457 108 Y N 1.140 121.459 120.300 0.031 0.000 2.393 108 Y HA 0.138 4.689 4.550 0.001 0.000 0.338 108 Y C -0.431 175.496 175.900 0.046 0.000 1.029 108 Y CA -0.407 57.727 58.100 0.056 0.000 1.239 108 Y CB 0.644 39.169 38.460 0.108 0.000 1.170 108 Y HN 0.136 nan 8.280 nan 0.000 0.515 109 V N 8.722 128.420 119.914 -0.360 0.000 2.383 109 V HA 0.223 4.344 4.120 0.002 0.000 0.275 109 V C -0.664 175.142 176.094 -0.479 0.000 1.036 109 V CA -0.651 61.476 62.300 -0.289 0.000 0.889 109 V CB 0.935 32.636 31.823 -0.203 0.000 0.985 109 V HN 0.632 nan 8.190 nan 0.000 0.459 110 L N 7.212 128.288 121.223 -0.244 0.000 2.343 110 L HA 0.593 4.934 4.340 0.002 0.000 0.278 110 L C -0.700 176.086 176.870 -0.139 0.000 0.996 110 L CA 0.059 54.770 54.840 -0.215 0.000 0.831 110 L CB 1.343 43.384 42.059 -0.030 0.000 1.232 110 L HN 0.495 nan 8.230 nan 0.000 0.413 111 L N 5.553 126.668 121.223 -0.179 0.000 2.325 111 L HA 0.645 4.986 4.340 0.002 0.000 0.279 111 L C -0.691 176.132 176.870 -0.079 0.000 1.054 111 L CA -0.958 53.801 54.840 -0.134 0.000 0.804 111 L CB 1.797 43.703 42.059 -0.255 0.000 1.200 111 L HN 0.321 nan 8.230 nan 0.000 0.436 112 V N 4.493 124.401 119.914 -0.010 0.000 2.444 112 V HA 0.462 4.583 4.120 0.002 0.000 0.294 112 V C -0.029 176.126 176.094 0.102 0.000 1.022 112 V CA -0.334 61.986 62.300 0.035 0.000 0.850 112 V CB 1.924 33.765 31.823 0.031 0.000 0.992 112 V HN 0.508 nan 8.190 nan 0.000 0.426 113 I N 6.077 126.744 120.570 0.162 0.000 2.441 113 I HA 0.431 4.602 4.170 0.002 0.000 0.295 113 I C -2.473 173.774 176.117 0.217 0.000 0.994 113 I CA -2.368 59.064 61.300 0.220 0.000 1.144 113 I CB 2.594 40.764 38.000 0.284 0.000 1.314 113 I HN 0.354 nan 8.210 nan 0.000 0.445 114 P HA -0.018 nan 4.420 nan 0.000 0.265 114 P C 0.164 177.571 177.300 0.177 0.000 1.193 114 P CA 0.140 63.330 63.100 0.149 0.000 0.765 114 P CB 0.556 32.334 31.700 0.129 0.000 0.823 115 D N 3.265 123.744 120.400 0.132 0.000 2.154 115 D HA -0.242 4.399 4.640 0.002 0.000 0.190 115 D C 1.666 178.066 176.300 0.167 0.000 1.003 115 D CA 1.566 55.643 54.000 0.127 0.000 0.849 115 D CB -0.088 40.753 40.800 0.069 0.000 0.942 115 D HN 0.610 nan 8.370 nan 0.000 0.446 116 E N 1.253 121.531 120.200 0.130 0.000 2.097 116 E HA -0.215 4.136 4.350 0.002 0.000 0.196 116 E C 1.303 177.989 176.600 0.142 0.000 1.000 116 E CA 1.179 57.650 56.400 0.118 0.000 0.804 116 E CB -0.453 29.302 29.700 0.091 0.000 0.740 116 E HN 0.327 nan 8.360 nan 0.000 0.454 117 D N 0.000 120.497 120.400 0.162 0.000 2.317 117 D HA -0.058 4.583 4.640 0.002 0.000 0.211 117 D C 0.199 176.628 176.300 0.215 0.000 0.966 117 D CA 0.146 54.246 54.000 0.167 0.000 0.876 117 D CB -0.354 40.539 40.800 0.155 0.000 0.927 117 D HN 0.171 nan 8.370 nan 0.000 0.519 118 Y N 0.805 121.196 120.300 0.151 0.000 2.717 118 Y HA 0.145 4.695 4.550 0.001 0.000 0.330 118 Y C 1.641 177.650 175.900 0.182 0.000 1.217 118 Y CA 1.546 59.769 58.100 0.204 0.000 1.506 118 Y CB 0.483 39.041 38.460 0.163 0.000 1.268 118 Y HN 0.197 nan 8.280 nan 0.000 0.561 119 G N 3.735 112.377 108.800 -0.265 0.000 2.284 119 G HA2 -0.239 3.722 3.960 0.002 0.000 0.216 119 G HA3 -0.239 3.722 3.960 0.002 0.000 0.216 119 G C 0.205 175.079 174.900 -0.043 0.000 1.009 119 G CA -0.113 44.856 45.100 -0.219 0.000 0.625 119 G HN 0.550 nan 8.290 nan 0.000 0.501 120 K N 2.417 122.873 120.400 0.094 0.000 2.319 120 K HA 0.367 4.688 4.320 0.002 0.000 0.265 120 K C -2.094 174.633 176.600 0.213 0.000 1.000 120 K CA -0.864 55.499 56.287 0.128 0.000 0.943 120 K CB 0.718 33.299 32.500 0.135 0.000 0.950 120 K HN 0.206 nan 8.250 nan 0.000 0.485 121 P HA 0.050 nan 4.420 nan 0.000 0.271 121 P C -0.503 176.980 177.300 0.306 0.000 1.216 121 P CA 0.116 63.359 63.100 0.238 0.000 0.776 121 P CB 0.379 32.202 31.700 0.205 0.000 0.881 122 I N -1.203 119.497 120.570 0.216 0.000 2.957 122 I HA 0.488 4.659 4.170 0.002 0.000 0.310 122 I C 0.182 176.174 176.117 -0.209 0.000 1.063 122 I CA -1.383 59.995 61.300 0.129 0.000 1.033 122 I CB 1.643 39.587 38.000 -0.092 0.000 1.230 122 I HN 0.186 nan 8.210 nan 0.000 0.447 123 N N 2.376 120.869 118.700 -0.345 0.000 2.407 123 N HA -0.069 4.672 4.740 0.002 0.000 0.250 123 N C 0.727 176.016 175.510 -0.368 0.000 1.236 123 N CA 0.053 52.626 53.050 -0.796 0.000 0.879 123 N CB 1.047 39.374 38.487 -0.266 0.000 1.088 123 N HN 0.835 nan 8.380 nan 0.000 0.450 124 L N 5.093 126.091 121.223 -0.375 0.000 2.013 124 L HA -0.230 4.111 4.340 0.002 0.000 0.212 124 L C 2.186 179.088 176.870 0.054 0.000 1.073 124 L CA 1.822 56.581 54.840 -0.135 0.000 0.753 124 L CB -0.364 41.617 42.059 -0.130 0.000 0.890 124 L HN 0.648 nan 8.230 nan 0.000 0.432 125 M N -1.370 118.237 119.600 0.011 0.000 2.213 125 M HA -0.121 4.360 4.480 0.002 0.000 0.263 125 M C 2.385 178.718 176.300 0.055 0.000 1.062 125 M CA 1.496 56.829 55.300 0.056 0.000 1.105 125 M CB -1.727 30.895 32.600 0.037 0.000 1.385 125 M HN 0.277 nan 8.290 nan 0.000 0.417 126 S N -0.464 115.249 115.700 0.023 0.000 2.368 126 S HA -0.154 4.317 4.470 0.002 0.000 0.224 126 S C 1.523 176.082 174.600 -0.068 0.000 1.029 126 S CA 0.878 59.050 58.200 -0.047 0.000 0.988 126 S CB -0.401 62.729 63.200 -0.116 0.000 0.838 126 S HN 0.689 nan 8.310 nan 0.000 0.462 127 W N 2.488 123.672 121.300 -0.193 0.000 2.374 127 W HA -0.020 4.640 4.660 0.001 0.000 0.288 127 W C 2.061 178.556 176.519 -0.040 0.000 1.218 127 W CA 1.142 58.407 57.345 -0.134 0.000 1.245 127 W CB -0.700 28.721 29.460 -0.066 0.000 1.126 127 W HN 0.255 nan 8.180 nan 0.000 0.545 128 G N 0.540 109.474 108.800 0.224 0.000 2.424 128 G HA2 -0.258 3.703 3.960 0.002 0.000 0.214 128 G HA3 -0.258 3.703 3.960 0.002 0.000 0.214 128 G C 1.411 176.277 174.900 -0.058 0.000 1.202 128 G CA 2.116 47.272 45.100 0.093 0.000 0.793 128 G HN 0.398 nan 8.290 nan 0.000 0.534 129 V N -0.586 119.303 119.914 -0.042 0.000 2.490 129 V HA 0.021 4.142 4.120 0.002 0.000 0.250 129 V C 1.482 177.499 176.094 -0.129 0.000 1.061 129 V CA 0.891 63.151 62.300 -0.066 0.000 1.064 129 V CB -1.092 30.703 31.823 -0.047 0.000 0.670 129 V HN 0.118 nan 8.190 nan 0.000 0.461 130 S N 1.450 117.030 115.700 -0.199 0.000 2.558 130 S HA 0.048 4.519 4.470 0.002 0.000 0.288 130 S C 0.847 175.260 174.600 -0.312 0.000 1.318 130 S CA 0.234 58.263 58.200 -0.284 0.000 1.056 130 S CB 0.732 63.722 63.200 -0.350 0.000 0.853 130 S HN 0.585 nan 8.310 nan 0.000 0.505 131 D N 1.148 121.315 120.400 -0.388 0.000 2.327 131 D HA 0.099 4.740 4.640 0.002 0.000 0.205 131 D C 0.490 176.462 176.300 -0.546 0.000 0.989 131 D CA 0.621 54.417 54.000 -0.340 0.000 0.873 131 D CB 0.302 40.790 40.800 -0.520 0.000 0.955 131 D HN 0.572 nan 8.370 nan 0.000 0.515 132 N N -0.613 117.784 118.700 -0.505 0.000 3.043 132 N HA 0.198 4.939 4.740 0.002 0.000 0.243 132 N C -2.058 173.295 175.510 -0.261 0.000 1.347 132 N CA -0.522 52.314 53.050 -0.356 0.000 0.896 132 N CB 2.462 40.893 38.487 -0.095 0.000 1.501 132 N HN -0.174 nan 8.380 nan 0.000 0.504 133 V N 1.911 121.747 119.914 -0.130 0.000 2.733 133 V HA 0.779 4.900 4.120 0.002 0.000 0.306 133 V C -0.866 175.305 176.094 0.128 0.000 1.084 133 V CA -0.442 61.822 62.300 -0.059 0.000 0.905 133 V CB 1.255 32.982 31.823 -0.160 0.000 1.010 133 V HN 0.652 nan 8.190 nan 0.000 0.424 134 I N 1.906 122.530 120.570 0.091 0.000 3.145 134 I HA 0.680 4.851 4.170 0.002 0.000 0.313 134 I C -0.299 175.837 176.117 0.030 0.000 1.122 134 I CA -1.228 60.109 61.300 0.061 0.000 0.987 134 I CB 2.259 40.251 38.000 -0.015 0.000 1.236 134 I HN 0.553 nan 8.210 nan 0.000 0.453 135 K N 1.284 121.569 120.400 -0.191 0.000 2.138 135 K HA 0.228 4.549 4.320 0.002 0.000 0.251 135 K C 0.507 177.096 176.600 -0.019 0.000 1.015 135 K CA -0.546 55.650 56.287 -0.151 0.000 0.917 135 K CB 0.843 33.165 32.500 -0.297 0.000 1.021 135 K HN 0.645 nan 8.250 nan 0.000 0.485 136 M N 1.664 121.285 119.600 0.035 0.000 2.159 136 M HA -0.158 4.323 4.480 0.002 0.000 0.263 136 M C 1.691 178.015 176.300 0.040 0.000 1.063 136 M CA 1.826 57.158 55.300 0.054 0.000 1.110 136 M CB -0.296 32.349 32.600 0.075 0.000 1.374 136 M HN 0.656 nan 8.290 nan 0.000 0.411 137 S N -1.214 114.497 115.700 0.018 0.000 2.603 137 S HA -0.066 4.405 4.470 0.002 0.000 0.229 137 S C 1.578 176.187 174.600 0.015 0.000 0.972 137 S CA 0.683 58.894 58.200 0.017 0.000 0.935 137 S CB -0.530 62.675 63.200 0.007 0.000 0.769 137 S HN 0.725 nan 8.310 nan 0.000 0.536 138 Q N -0.363 119.443 119.800 0.011 0.000 2.392 138 Q HA 0.314 4.655 4.340 0.002 0.000 0.219 138 Q C 1.717 177.763 176.000 0.077 0.000 0.895 138 Q CA 0.002 55.824 55.803 0.032 0.000 0.929 138 Q CB -0.171 28.580 28.738 0.022 0.000 1.077 138 Q HN 0.430 nan 8.270 nan 0.000 0.532 139 L N 2.000 123.264 121.223 0.069 0.000 2.129 139 L HA -0.219 4.122 4.340 0.002 0.000 0.212 139 L C 2.122 179.088 176.870 0.159 0.000 1.087 139 L CA 1.841 56.745 54.840 0.107 0.000 0.757 139 L CB -0.314 41.809 42.059 0.106 0.000 0.896 139 L HN 0.049 nan 8.230 nan 0.000 0.434 140 K N -1.185 119.284 120.400 0.114 0.000 2.209 140 K HA -0.154 4.167 4.320 0.002 0.000 0.204 140 K C 0.847 177.512 176.600 0.109 0.000 1.048 140 K CA 1.737 58.088 56.287 0.106 0.000 0.940 140 K CB 0.022 32.563 32.500 0.069 0.000 0.729 140 K HN 0.473 nan 8.250 nan 0.000 0.451 141 D N -0.791 119.668 120.400 0.098 0.000 2.479 141 D HA -0.021 4.620 4.640 0.002 0.000 0.216 141 D C -0.097 176.230 176.300 0.044 0.000 1.110 141 D CA -0.274 53.765 54.000 0.064 0.000 0.841 141 D CB 0.063 40.877 40.800 0.023 0.000 1.040 141 D HN 0.068 nan 8.370 nan 0.000 0.505 142 F N 3.026 122.898 119.950 -0.129 0.000 2.579 142 F HA -0.107 4.420 4.527 0.001 0.000 0.397 142 F C 0.774 176.350 175.800 -0.373 0.000 1.027 142 F CA -0.104 57.708 58.000 -0.313 0.000 1.217 142 F CB 0.320 39.006 39.000 -0.523 0.000 0.986 142 F HN -0.260 nan 8.300 nan 0.000 0.551 143 N N 6.405 124.681 118.700 -0.706 0.000 2.415 143 N HA 0.035 4.776 4.740 0.002 0.000 0.250 143 N C 0.203 175.424 175.510 -0.481 0.000 1.127 143 N CA 0.056 52.846 53.050 -0.434 0.000 0.945 143 N CB -0.190 38.076 38.487 -0.369 0.000 1.196 143 N HN 0.586 nan 8.380 nan 0.000 0.499 144 F N 1.369 121.333 119.950 0.023 0.000 2.748 144 F HA 0.103 4.631 4.527 0.002 0.000 0.299 144 F C 1.741 177.513 175.800 -0.046 0.000 1.154 144 F CA 0.117 58.176 58.000 0.098 0.000 1.446 144 F CB 0.204 39.300 39.000 0.160 0.000 1.112 144 F HN 0.487 nan 8.300 nan 0.000 0.584 145 N N 0.306 119.042 118.700 0.059 0.000 2.446 145 N HA -0.030 4.711 4.740 0.002 0.000 0.179 145 N C 0.380 175.850 175.510 -0.067 0.000 1.054 145 N CA 0.802 53.854 53.050 0.003 0.000 0.905 145 N CB 0.039 38.526 38.487 -0.001 0.000 0.973 145 N HN 0.275 nan 8.380 nan 0.000 0.448 146 K N 1.242 121.557 120.400 -0.142 0.000 3.163 146 K HA 0.228 4.549 4.320 0.002 0.000 0.186 146 K C -2.593 173.861 176.600 -0.243 0.000 1.111 146 K CA -1.245 54.942 56.287 -0.166 0.000 0.918 146 K CB 1.562 33.963 32.500 -0.165 0.000 1.059 146 K HN 0.039 nan 8.250 nan 0.000 0.558 147 P HA 0.054 nan 4.420 nan 0.000 0.270 147 P C -0.558 176.649 177.300 -0.155 0.000 1.242 147 P CA -0.058 62.776 63.100 -0.443 0.000 0.768 147 P CB 0.743 31.827 31.700 -1.027 0.000 0.820 148 R N 2.691 123.217 120.500 0.043 0.000 2.828 148 R HA 0.509 4.850 4.340 0.002 0.000 0.264 148 R C -0.209 176.287 176.300 0.327 0.000 1.022 148 R CA -1.045 55.151 56.100 0.161 0.000 1.021 148 R CB 0.749 31.078 30.300 0.050 0.000 1.163 148 R HN 0.432 nan 8.270 nan 0.000 0.494 149 F N 0.463 120.461 119.950 0.079 0.000 2.377 149 F HA 0.410 4.938 4.527 0.002 0.000 0.328 149 F C -0.339 175.396 175.800 -0.109 0.000 1.094 149 F CA 0.154 58.134 58.000 -0.033 0.000 1.093 149 F CB 1.116 40.038 39.000 -0.129 0.000 1.214 149 F HN 0.356 nan 8.300 nan 0.000 0.518 150 D N 2.832 122.511 120.400 -1.202 0.000 2.720 150 D HA 0.226 4.867 4.640 0.002 0.000 0.239 150 D C -1.451 174.246 176.300 -1.004 0.000 1.218 150 D CA -0.437 53.072 54.000 -0.818 0.000 0.748 150 D CB 1.045 41.698 40.800 -0.246 0.000 1.387 150 D HN 0.327 nan 8.370 nan 0.000 0.438 151 F N 1.302 121.019 119.950 -0.389 0.000 2.380 151 F HA 0.298 4.826 4.527 0.001 0.000 0.325 151 F C 0.490 176.271 175.800 -0.032 0.000 1.136 151 F CA -0.662 57.194 58.000 -0.242 0.000 1.171 151 F CB 0.719 39.738 39.000 0.032 0.000 1.230 151 F HN 0.242 nan 8.300 nan 0.000 0.554 152 Y N 1.758 122.142 120.300 0.140 0.000 2.309 152 Y HA 0.056 4.607 4.550 0.002 0.000 0.327 152 Y C 1.365 177.381 175.900 0.194 0.000 1.172 152 Y CA -0.697 57.485 58.100 0.136 0.000 1.280 152 Y CB 0.837 39.390 38.460 0.154 0.000 1.234 152 Y HN 0.616 nan 8.280 nan 0.000 0.512 153 E N 3.662 123.711 120.200 -0.251 0.000 2.072 153 E HA -0.027 4.324 4.350 0.002 0.000 0.191 153 E C 1.020 177.282 176.600 -0.563 0.000 0.985 153 E CA 0.878 57.105 56.400 -0.288 0.000 0.801 153 E CB -0.302 29.335 29.700 -0.106 0.000 0.750 153 E HN 0.948 nan 8.360 nan 0.000 0.452 154 G N 0.207 108.190 108.800 -1.361 0.000 2.529 154 G HA2 0.342 4.303 3.960 0.002 0.000 0.277 154 G HA3 0.342 4.303 3.960 0.002 0.000 0.277 154 G C 0.002 174.667 174.900 -0.392 0.000 1.383 154 G CA 0.253 44.809 45.100 -0.907 0.000 1.050 154 G HN 0.301 nan 8.290 nan 0.000 0.526 155 A N -1.819 120.926 122.820 -0.125 0.000 2.420 155 A HA 0.814 5.135 4.320 0.002 0.000 0.291 155 A C 0.069 177.651 177.584 -0.004 0.000 1.228 155 A CA 0.195 52.186 52.037 -0.076 0.000 0.933 155 A CB 0.981 19.937 19.000 -0.074 0.000 1.428 155 A HN 1.871 nan 8.150 nan 0.000 0.493 156 V N -2.997 116.829 119.914 -0.147 0.000 3.074 156 V HA 0.880 5.001 4.120 0.002 0.000 0.314 156 V C -0.665 175.385 176.094 -0.074 0.000 1.117 156 V CA -0.745 61.442 62.300 -0.189 0.000 1.014 156 V CB 1.183 32.747 31.823 -0.431 0.000 1.057 156 V HN 1.390 nan 8.190 nan 0.000 0.438 157 Y N 0.000 120.273 120.300 -0.045 0.000 2.660 157 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 157 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 157 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758