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 1yl4_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 3.232 124.451 121.223 -0.007 0.000 2.546 2 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 2 L C 1.145 178.005 176.870 -0.017 0.000 1.327 2 L CA -0.005 54.829 54.840 -0.011 0.000 1.199 2 L CB -0.852 41.201 42.059 -0.011 0.000 1.401 2 L HN 0.787 nan 8.230 nan 0.000 0.440 3 T N -1.568 112.977 114.554 -0.016 0.000 2.929 3 T HA -0.096 4.254 4.350 -0.000 0.000 0.271 3 T C 0.582 175.266 174.700 -0.026 0.000 1.085 3 T CA 0.820 62.909 62.100 -0.019 0.000 1.125 3 T CB 0.027 68.885 68.868 -0.015 0.000 0.874 3 T HN 0.458 nan 8.240 nan 0.000 0.494 4 D N -0.451 119.931 120.400 -0.029 0.000 2.251 4 D HA 0.190 4.830 4.640 -0.000 0.000 0.210 4 D C -2.484 173.792 176.300 -0.040 0.000 1.304 4 D CA -1.090 52.886 54.000 -0.041 0.000 0.912 4 D CB 1.727 42.502 40.800 -0.041 0.000 1.553 4 D HN -0.198 nan 8.370 nan 0.000 0.526 5 P HA -0.178 nan 4.420 nan 0.000 0.217 5 P C 1.874 179.152 177.300 -0.037 0.000 1.151 5 P CA 0.492 63.568 63.100 -0.041 0.000 0.849 5 P CB 0.344 32.013 31.700 -0.051 0.000 0.787 6 I N -0.109 120.435 120.570 -0.044 0.000 2.074 6 I HA -0.361 3.809 4.170 -0.000 0.000 0.238 6 I C 1.751 177.852 176.117 -0.027 0.000 1.037 6 I CA 2.595 63.878 61.300 -0.029 0.000 1.301 6 I CB -1.386 36.588 38.000 -0.045 0.000 1.016 6 I HN -0.062 nan 8.210 nan 0.000 0.400 7 A N 1.710 124.512 122.820 -0.030 0.000 1.837 7 A HA -0.324 3.996 4.320 -0.000 0.000 0.216 7 A C 1.959 179.525 177.584 -0.031 0.000 1.210 7 A CA 2.827 54.847 52.037 -0.028 0.000 0.632 7 A CB -1.554 17.431 19.000 -0.024 0.000 0.843 7 A HN 0.758 nan 8.150 nan 0.000 0.448 8 D N -0.465 119.920 120.400 -0.025 0.000 2.311 8 D HA -0.209 4.431 4.640 -0.000 0.000 0.212 8 D C 1.685 177.971 176.300 -0.024 0.000 0.972 8 D CA 1.626 55.614 54.000 -0.021 0.000 0.887 8 D CB -0.479 40.315 40.800 -0.010 0.000 0.915 8 D HN 0.578 nan 8.370 nan 0.000 0.497 9 M N 0.041 119.623 119.600 -0.030 0.000 2.095 9 M HA -0.064 4.416 4.480 -0.000 0.000 0.257 9 M C 2.210 178.478 176.300 -0.054 0.000 1.089 9 M CA 0.902 56.180 55.300 -0.036 0.000 1.138 9 M CB -0.204 32.372 32.600 -0.040 0.000 1.303 9 M HN 0.001 nan 8.290 nan 0.000 0.422 10 L N 0.450 121.637 121.223 -0.060 0.000 2.143 10 L HA -0.368 3.972 4.340 -0.000 0.000 0.231 10 L C 2.567 179.379 176.870 -0.096 0.000 1.106 10 L CA 2.493 57.282 54.840 -0.086 0.000 0.827 10 L CB -2.199 39.814 42.059 -0.076 0.000 0.915 10 L HN 0.585 nan 8.230 nan 0.000 0.448 11 T N -2.096 112.415 114.554 -0.072 0.000 2.612 11 T HA -0.200 4.150 4.350 -0.000 0.000 0.259 11 T C 1.830 176.494 174.700 -0.061 0.000 1.065 11 T CA 1.157 63.217 62.100 -0.067 0.000 1.167 11 T CB -0.600 68.240 68.868 -0.047 0.000 0.863 11 T HN 0.237 nan 8.240 nan 0.000 0.407 12 R N 1.045 121.521 120.500 -0.041 0.000 2.204 12 R HA -0.078 4.262 4.340 -0.000 0.000 0.253 12 R C 2.308 178.583 176.300 -0.043 0.000 1.172 12 R CA 1.495 57.577 56.100 -0.030 0.000 0.994 12 R CB -1.068 29.229 30.300 -0.006 0.000 0.874 12 R HN 0.519 nan 8.270 nan 0.000 0.462 13 I N 0.887 121.421 120.570 -0.061 0.000 2.040 13 I HA -0.347 3.823 4.170 -0.000 0.000 0.224 13 I C 2.817 178.877 176.117 -0.094 0.000 1.038 13 I CA 1.390 62.639 61.300 -0.085 0.000 1.330 13 I CB -0.512 37.419 38.000 -0.115 0.000 1.076 13 I HN 0.176 nan 8.210 nan 0.000 0.388 14 R N 1.906 122.331 120.500 -0.125 0.000 2.140 14 R HA -0.256 4.084 4.340 -0.000 0.000 0.250 14 R C 1.648 177.890 176.300 -0.096 0.000 1.150 14 R CA 2.234 58.257 56.100 -0.129 0.000 0.966 14 R CB -1.652 28.553 30.300 -0.159 0.000 0.869 14 R HN 0.454 nan 8.270 nan 0.000 0.445 15 N N 1.457 120.106 118.700 -0.084 0.000 2.002 15 N HA -0.181 4.559 4.740 -0.000 0.000 0.199 15 N C 1.941 177.402 175.510 -0.082 0.000 1.067 15 N CA 2.498 55.500 53.050 -0.079 0.000 0.870 15 N CB -0.991 37.461 38.487 -0.059 0.000 1.073 15 N HN 0.419 nan 8.380 nan 0.000 0.432 16 A N 0.566 123.355 122.820 -0.052 0.000 1.915 16 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 16 A C 2.350 179.921 177.584 -0.020 0.000 1.198 16 A CA 2.977 54.998 52.037 -0.026 0.000 0.647 16 A CB -1.560 17.442 19.000 0.003 0.000 0.825 16 A HN 0.520 nan 8.150 nan 0.000 0.456 17 T N -0.070 114.483 114.554 -0.002 0.000 2.594 17 T HA -0.296 4.054 4.350 -0.000 0.000 0.266 17 T C 1.910 176.564 174.700 -0.076 0.000 1.070 17 T CA 2.119 64.274 62.100 0.091 0.000 1.166 17 T CB -0.393 68.499 68.868 0.041 0.000 0.862 17 T HN 0.543 nan 8.240 nan 0.000 0.436 18 R N 1.086 121.425 120.500 -0.268 0.000 2.170 18 R HA -0.033 4.307 4.340 -0.000 0.000 0.242 18 R C 2.268 177.917 176.300 -1.085 0.000 1.145 18 R CA 1.032 56.763 56.100 -0.616 0.000 0.984 18 R CB -0.899 29.215 30.300 -0.311 0.000 0.869 18 R HN 0.592 nan 8.270 nan 0.000 0.455 19 V N -4.454 115.088 119.914 -0.619 0.000 3.376 19 V HA 0.213 4.333 4.120 -0.000 0.000 0.313 19 V C -0.378 175.645 176.094 -0.120 0.000 1.393 19 V CA -0.721 61.357 62.300 -0.370 0.000 1.125 19 V CB -1.024 30.716 31.823 -0.139 0.000 1.037 19 V HN 0.384 nan 8.190 nan 0.000 0.440 20 Y N -0.550 119.764 120.300 0.023 0.000 3.978 20 Y HA -0.216 4.334 4.550 -0.000 0.000 0.219 20 Y C 1.030 177.024 175.900 0.157 0.000 1.153 20 Y CA 0.499 58.645 58.100 0.077 0.000 1.718 20 Y CB -2.350 35.993 38.460 -0.196 0.000 1.541 20 Y HN 0.318 nan 8.280 nan 0.000 0.640 21 K N 2.085 122.606 120.400 0.202 0.000 1.795 21 K HA -0.162 4.158 4.320 -0.000 0.000 0.218 21 K C 1.184 177.906 176.600 0.203 0.000 1.170 21 K CA 0.970 57.351 56.287 0.156 0.000 1.405 21 K CB -0.359 32.193 32.500 0.087 0.000 0.908 21 K HN 0.656 nan 8.250 nan 0.000 0.319 22 E N 0.289 120.627 120.200 0.229 0.000 2.170 22 E HA -0.295 4.055 4.350 -0.000 0.000 0.229 22 E C 0.964 177.780 176.600 0.361 0.000 1.074 22 E CA 2.234 58.788 56.400 0.256 0.000 0.930 22 E CB -0.166 29.636 29.700 0.170 0.000 0.806 22 E HN 0.600 nan 8.360 nan 0.000 0.478 23 S N -0.593 115.293 115.700 0.310 0.000 2.329 23 S HA 0.212 4.682 4.470 -0.000 0.000 0.234 23 S C 0.564 175.231 174.600 0.111 0.000 1.288 23 S CA -0.077 58.326 58.200 0.339 0.000 0.988 23 S CB 0.814 64.151 63.200 0.228 0.000 0.924 23 S HN 0.350 nan 8.310 nan 0.000 0.479 24 T N 0.321 114.900 114.554 0.043 0.000 3.105 24 T HA 0.072 4.422 4.350 -0.000 0.000 0.427 24 T C -2.674 172.038 174.700 0.020 0.000 1.302 24 T CA -0.575 61.529 62.100 0.006 0.000 1.004 24 T CB -0.495 68.364 68.868 -0.016 0.000 1.526 24 T HN 0.622 nan 8.240 nan 0.000 0.430 25 D N 2.661 123.103 120.400 0.071 0.000 2.256 25 D HA 0.717 5.357 4.640 -0.000 0.000 0.240 25 D C -0.433 176.160 176.300 0.489 0.000 1.062 25 D CA -0.120 54.038 54.000 0.262 0.000 0.832 25 D CB 1.900 42.642 40.800 -0.097 0.000 1.135 25 D HN 0.388 nan 8.370 nan 0.000 0.484 26 V N 3.350 123.512 119.914 0.413 0.000 3.141 26 V HA 0.504 4.624 4.120 -0.000 0.000 0.312 26 V C -2.392 173.425 176.094 -0.462 0.000 1.157 26 V CA -2.646 59.712 62.300 0.097 0.000 1.041 26 V CB 2.564 34.376 31.823 -0.018 0.000 1.071 26 V HN 0.433 nan 8.190 nan 0.000 0.441 27 P HA 0.003 nan 4.420 nan 0.000 0.252 27 P C -0.729 176.306 177.300 -0.442 0.000 1.147 27 P CA 0.593 63.430 63.100 -0.437 0.000 0.779 27 P CB -0.059 31.533 31.700 -0.181 0.000 0.733 28 A N 3.517 126.007 122.820 -0.550 0.000 2.450 28 A HA 0.510 4.830 4.320 -0.000 0.000 0.255 28 A C 0.509 177.993 177.584 -0.166 0.000 1.096 28 A CA 0.572 52.431 52.037 -0.297 0.000 0.778 28 A CB -0.062 18.803 19.000 -0.224 0.000 1.031 28 A HN 0.480 nan 8.150 nan 0.000 0.494 29 S N 1.471 117.103 115.700 -0.113 0.000 2.715 29 S HA 0.290 4.760 4.470 -0.000 0.000 0.290 29 S C 0.771 175.349 174.600 -0.037 0.000 1.008 29 S CA -0.483 57.681 58.200 -0.060 0.000 0.850 29 S CB 0.407 63.579 63.200 -0.047 0.000 1.059 29 S HN 0.897 nan 8.310 nan 0.000 0.455 30 R N 1.241 121.734 120.500 -0.012 0.000 2.548 30 R HA -0.170 4.170 4.340 -0.000 0.000 0.196 30 R C 1.759 178.055 176.300 -0.007 0.000 0.941 30 R CA 2.486 58.582 56.100 -0.007 0.000 0.752 30 R CB -1.158 29.157 30.300 0.025 0.000 0.728 30 R HN 0.655 nan 8.270 nan 0.000 0.438 31 F N 2.258 122.163 119.950 -0.074 0.000 2.067 31 F HA -0.418 4.109 4.527 -0.000 0.000 0.295 31 F C 2.771 178.513 175.800 -0.096 0.000 1.142 31 F CA 2.569 60.523 58.000 -0.077 0.000 1.230 31 F CB -0.375 38.587 39.000 -0.064 0.000 0.941 31 F HN 0.200 nan 8.300 nan 0.000 0.518 32 K N 0.063 120.677 120.400 0.357 0.000 2.059 32 K HA -0.317 4.003 4.320 -0.000 0.000 0.212 32 K C 2.042 178.583 176.600 -0.099 0.000 1.050 32 K CA 1.811 58.194 56.287 0.160 0.000 0.927 32 K CB -0.907 31.641 32.500 0.081 0.000 0.714 32 K HN 0.429 nan 8.250 nan 0.000 0.447 33 E N 1.719 121.838 120.200 -0.134 0.000 2.055 33 E HA -0.276 4.074 4.350 -0.000 0.000 0.209 33 E C 1.987 178.383 176.600 -0.339 0.000 1.036 33 E CA 1.796 58.045 56.400 -0.251 0.000 0.849 33 E CB -0.412 29.165 29.700 -0.205 0.000 0.767 33 E HN 0.445 nan 8.360 nan 0.000 0.461 34 E N 0.048 120.052 120.200 -0.326 0.000 2.164 34 E HA -0.229 4.121 4.350 -0.000 0.000 0.206 34 E C 2.258 178.659 176.600 -0.333 0.000 1.032 34 E CA 1.406 57.593 56.400 -0.355 0.000 0.832 34 E CB -0.243 29.182 29.700 -0.458 0.000 0.742 34 E HN 0.327 nan 8.360 nan 0.000 0.460 35 I N 0.993 121.361 120.570 -0.337 0.000 2.058 35 I HA -0.319 3.851 4.170 -0.000 0.000 0.235 35 I C 2.760 178.778 176.117 -0.165 0.000 1.053 35 I CA 1.254 62.429 61.300 -0.208 0.000 1.313 35 I CB -1.243 36.699 38.000 -0.097 0.000 1.039 35 I HN 0.201 nan 8.210 nan 0.000 0.396 36 L N -0.485 120.624 121.223 -0.189 0.000 2.197 36 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 36 L C 2.721 179.486 176.870 -0.176 0.000 1.095 36 L CA 1.420 56.160 54.840 -0.167 0.000 0.764 36 L CB -1.088 40.846 42.059 -0.208 0.000 0.897 36 L HN 0.225 nan 8.230 nan 0.000 0.436 37 R N 1.859 122.165 120.500 -0.322 0.000 2.103 37 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 37 R C 2.239 178.515 176.300 -0.040 0.000 1.132 37 R CA 2.646 58.605 56.100 -0.235 0.000 0.925 37 R CB -0.516 29.627 30.300 -0.261 0.000 0.842 37 R HN 0.531 nan 8.270 nan 0.000 0.430 38 I N 1.557 122.091 120.570 -0.059 0.000 2.493 38 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 38 I C 2.548 178.698 176.117 0.055 0.000 1.160 38 I CA 0.430 61.729 61.300 -0.003 0.000 1.445 38 I CB -1.558 36.431 38.000 -0.019 0.000 1.086 38 I HN 0.131 nan 8.210 nan 0.000 0.433 39 L N 1.778 123.036 121.223 0.057 0.000 1.987 39 L HA -0.298 4.042 4.340 -0.000 0.000 0.230 39 L C 2.717 179.710 176.870 0.206 0.000 1.089 39 L CA 2.944 57.867 54.840 0.139 0.000 0.802 39 L CB -1.338 40.753 42.059 0.054 0.000 0.905 39 L HN 0.336 nan 8.230 nan 0.000 0.441 40 A N -1.257 121.658 122.820 0.158 0.000 1.898 40 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 40 A C 2.296 179.944 177.584 0.106 0.000 1.183 40 A CA 1.062 53.193 52.037 0.157 0.000 0.622 40 A CB -0.591 18.515 19.000 0.176 0.000 0.824 40 A HN 0.450 nan 8.150 nan 0.000 0.444 41 R N -0.100 120.459 120.500 0.099 0.000 2.267 41 R HA -0.186 4.154 4.340 -0.000 0.000 0.259 41 R C 0.392 176.711 176.300 0.032 0.000 1.192 41 R CA 1.715 57.853 56.100 0.063 0.000 1.013 41 R CB -0.085 30.243 30.300 0.048 0.000 0.877 41 R HN 0.517 nan 8.270 nan 0.000 0.474 42 E N -1.559 118.658 120.200 0.029 0.000 2.526 42 E HA 0.164 4.514 4.350 -0.000 0.000 0.208 42 E C 0.827 177.376 176.600 -0.084 0.000 0.997 42 E CA 0.578 56.960 56.400 -0.030 0.000 0.961 42 E CB 1.301 30.976 29.700 -0.041 0.000 1.030 42 E HN 0.520 nan 8.360 nan 0.000 0.483 43 G N 0.864 109.654 108.800 -0.017 0.000 2.433 43 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.211 43 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.211 43 G C 0.468 175.426 174.900 0.096 0.000 1.214 43 G CA -0.256 44.829 45.100 -0.026 0.000 1.271 43 G HN 0.027 nan 8.290 nan 0.000 0.503 44 F N 0.745 120.693 119.950 -0.003 0.000 2.441 44 F HA -0.288 4.239 4.527 -0.000 0.000 0.218 44 F C 1.725 177.506 175.800 -0.032 0.000 1.375 44 F CA 2.115 60.102 58.000 -0.021 0.000 1.944 44 F CB -1.594 37.397 39.000 -0.015 0.000 0.508 44 F HN 1.014 nan 8.300 nan 0.000 0.307 45 I N 2.531 123.235 120.570 0.222 0.000 2.662 45 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 45 I C 1.169 177.353 176.117 0.110 0.000 1.161 45 I CA -0.050 61.317 61.300 0.111 0.000 1.415 45 I CB 0.710 38.774 38.000 0.106 0.000 1.385 45 I HN 0.411 nan 8.210 nan 0.000 0.552 46 K N 5.520 125.972 120.400 0.087 0.000 2.362 46 K HA 0.127 4.447 4.320 -0.000 0.000 0.200 46 K C 0.606 177.300 176.600 0.157 0.000 1.046 46 K CA 0.730 57.075 56.287 0.096 0.000 0.952 46 K CB -0.009 32.536 32.500 0.076 0.000 0.753 46 K HN 0.945 nan 8.250 nan 0.000 0.466 47 G N 0.281 109.220 108.800 0.231 0.000 2.219 47 G HA2 0.174 4.134 3.960 -0.000 0.000 0.304 47 G HA3 0.174 4.134 3.960 -0.000 0.000 0.304 47 G C -1.492 173.544 174.900 0.227 0.000 1.712 47 G CA -0.951 44.313 45.100 0.273 0.000 0.905 47 G HN 0.119 nan 8.290 nan 0.000 0.706 48 Y N 0.924 121.257 120.300 0.054 0.000 2.618 48 Y HA 0.925 5.475 4.550 -0.000 0.000 0.326 48 Y C 0.059 175.958 175.900 -0.000 0.000 1.168 48 Y CA -0.865 57.185 58.100 -0.083 0.000 1.269 48 Y CB 1.672 40.093 38.460 -0.066 0.000 1.388 48 Y HN 0.948 nan 8.280 nan 0.000 0.528 49 E N -1.057 119.296 120.200 0.254 0.000 2.401 49 E HA 0.437 4.787 4.350 -0.000 0.000 0.276 49 E C -2.087 174.627 176.600 0.190 0.000 1.184 49 E CA -1.140 55.357 56.400 0.161 0.000 0.902 49 E CB 0.430 30.194 29.700 0.106 0.000 1.356 49 E HN 0.561 nan 8.360 nan 0.000 0.420 50 R N 0.403 120.987 120.500 0.140 0.000 2.337 50 R HA 0.720 5.060 4.340 -0.000 0.000 0.319 50 R C -0.836 175.522 176.300 0.097 0.000 0.954 50 R CA -0.625 55.539 56.100 0.107 0.000 0.840 50 R CB 1.736 32.092 30.300 0.093 0.000 1.164 50 R HN 0.395 nan 8.270 nan 0.000 0.472 51 V N 1.391 121.374 119.914 0.114 0.000 2.975 51 V HA 0.499 4.619 4.120 -0.000 0.000 0.318 51 V C -0.465 175.707 176.094 0.130 0.000 1.077 51 V CA -0.926 61.444 62.300 0.116 0.000 1.000 51 V CB 2.202 34.101 31.823 0.127 0.000 1.066 51 V HN 0.610 nan 8.190 nan 0.000 0.452 52 D N 0.987 121.447 120.400 0.100 0.000 2.593 52 D HA 0.600 5.240 4.640 -0.000 0.000 0.251 52 D C -1.001 175.340 176.300 0.068 0.000 1.140 52 D CA -0.129 53.927 54.000 0.094 0.000 0.855 52 D CB 1.974 42.812 40.800 0.064 0.000 1.267 52 D HN 0.294 nan 8.370 nan 0.000 0.532 53 V N 1.258 121.217 119.914 0.074 0.000 2.483 53 V HA 0.263 4.383 4.120 -0.000 0.000 0.297 53 V C -0.461 175.649 176.094 0.027 0.000 1.027 53 V CA -1.152 61.156 62.300 0.013 0.000 0.855 53 V CB 1.408 33.185 31.823 -0.078 0.000 0.995 53 V HN 0.592 nan 8.190 nan 0.000 0.424 54 D N 3.779 124.189 120.400 0.016 0.000 2.686 54 D HA -0.140 4.500 4.640 -0.000 0.000 0.235 54 D C 1.372 177.691 176.300 0.030 0.000 1.160 54 D CA 1.743 55.754 54.000 0.018 0.000 0.645 54 D CB -1.166 39.639 40.800 0.009 0.000 1.039 54 D HN 1.511 nan 8.370 nan 0.000 0.423 55 G N -1.022 107.799 108.800 0.035 0.000 2.212 55 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.266 55 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.266 55 G C 0.353 175.281 174.900 0.047 0.000 0.978 55 G CA 0.638 45.759 45.100 0.036 0.000 0.632 55 G HN 0.490 nan 8.290 nan 0.000 0.537 56 K N 2.202 122.643 120.400 0.067 0.000 2.267 56 K HA 0.459 4.779 4.320 -0.000 0.000 0.282 56 K C -2.285 174.406 176.600 0.151 0.000 1.078 56 K CA -1.825 54.523 56.287 0.101 0.000 0.903 56 K CB 1.473 34.048 32.500 0.125 0.000 1.111 56 K HN 0.070 nan 8.250 nan 0.000 0.475 57 P HA -0.081 nan 4.420 nan 0.000 0.264 57 P C -1.193 176.113 177.300 0.011 0.000 1.229 57 P CA 0.250 63.389 63.100 0.065 0.000 0.780 57 P CB 0.187 31.892 31.700 0.010 0.000 0.808 58 Y N 2.706 123.011 120.300 0.009 0.000 2.393 58 Y HA 0.439 4.989 4.550 0.000 0.000 0.341 58 Y C 0.190 176.093 175.900 0.005 0.000 0.988 58 Y CA -0.748 57.354 58.100 0.004 0.000 1.078 58 Y CB 1.929 40.392 38.460 0.004 0.000 1.203 58 Y HN 0.228 nan 8.280 nan 0.000 0.453 59 L N 6.155 127.276 121.223 -0.170 0.000 2.296 59 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 59 L C -0.568 176.327 176.870 0.043 0.000 1.023 59 L CA -0.537 54.282 54.840 -0.036 0.000 0.812 59 L CB 0.935 42.929 42.059 -0.108 0.000 1.223 59 L HN 0.705 nan 8.230 nan 0.000 0.421 60 R N 3.581 124.107 120.500 0.044 0.000 2.919 60 R HA 0.909 5.249 4.340 -0.000 0.000 0.260 60 R C -1.759 174.407 176.300 -0.224 0.000 1.067 60 R CA -0.496 55.584 56.100 -0.034 0.000 1.003 60 R CB 2.193 32.489 30.300 -0.007 0.000 1.192 60 R HN 0.441 nan 8.270 nan 0.000 0.488 61 V N 0.368 120.013 119.914 -0.449 0.000 3.230 61 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 61 V C -1.740 173.789 176.094 -0.941 0.000 1.421 61 V CA -0.884 60.955 62.300 -0.768 0.000 1.065 61 V CB 1.964 33.638 31.823 -0.248 0.000 1.097 61 V HN 0.741 nan 8.190 nan 0.000 0.460 62 Y N 1.176 121.506 120.300 0.049 0.000 2.562 62 Y HA 0.769 5.319 4.550 -0.000 0.000 0.343 62 Y C 0.269 176.165 175.900 -0.006 0.000 1.025 62 Y CA -1.303 56.816 58.100 0.033 0.000 1.082 62 Y CB 0.819 39.297 38.460 0.030 0.000 1.264 62 Y HN 0.437 nan 8.280 nan 0.000 0.478 63 L N 0.289 121.592 121.223 0.133 0.000 2.671 63 L HA 0.553 4.893 4.340 -0.000 0.000 0.188 63 L C -0.236 176.469 176.870 -0.276 0.000 1.165 63 L CA -0.707 54.077 54.840 -0.094 0.000 0.926 63 L CB -0.399 41.659 42.059 -0.002 0.000 1.664 63 L HN 0.806 nan 8.230 nan 0.000 0.512 64 K N -1.848 118.017 120.400 -0.892 0.000 2.688 64 K HA 0.361 4.681 4.320 -0.000 0.000 0.270 64 K C -1.733 174.230 176.600 -1.061 0.000 1.013 64 K CA -0.336 55.528 56.287 -0.705 0.000 0.924 64 K CB 1.277 33.648 32.500 -0.215 0.000 1.378 64 K HN 0.714 nan 8.250 nan 0.000 0.402 65 Y N 0.172 120.513 120.300 0.067 0.000 2.046 65 Y HA 0.264 4.814 4.550 -0.000 0.000 0.063 65 Y C 0.990 176.898 175.900 0.012 0.000 1.056 65 Y CA -0.062 58.065 58.100 0.045 0.000 1.712 65 Y CB -0.514 37.957 38.460 0.019 0.000 1.069 65 Y HN 0.753 nan 8.280 nan 0.000 0.176 66 G N 0.775 109.791 108.800 0.360 0.000 2.141 66 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.242 66 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.242 66 G C -2.154 172.772 174.900 0.044 0.000 0.982 66 G CA -0.099 45.085 45.100 0.139 0.000 0.662 66 G HN 0.588 nan 8.290 nan 0.000 0.527 67 P HA 0.374 nan 4.420 nan 0.000 0.207 67 P C 0.427 177.704 177.300 -0.038 0.000 1.873 67 P CA -0.734 62.365 63.100 -0.003 0.000 1.100 67 P CB 0.590 32.299 31.700 0.016 0.000 1.831 68 R N 3.327 123.796 120.500 -0.052 0.000 2.802 68 R HA 0.017 4.357 4.340 -0.000 0.000 0.264 68 R C 0.709 176.984 176.300 -0.041 0.000 0.996 68 R CA 1.081 57.142 56.100 -0.064 0.000 1.123 68 R CB 0.466 30.734 30.300 -0.054 0.000 0.996 68 R HN 0.645 nan 8.270 nan 0.000 0.444 69 R N -0.107 120.369 120.500 -0.039 0.000 3.574 69 R HA 0.161 4.501 4.340 -0.000 0.000 0.259 69 R C -0.655 175.634 176.300 -0.018 0.000 0.963 69 R CA -0.947 55.139 56.100 -0.023 0.000 0.804 69 R CB 0.117 30.406 30.300 -0.018 0.000 1.680 69 R HN 0.478 nan 8.270 nan 0.000 0.407 70 Q N -0.745 119.049 119.800 -0.010 0.000 2.480 70 Q HA -0.229 4.111 4.340 -0.000 0.000 0.348 70 Q C 0.914 176.911 176.000 -0.004 0.000 1.346 70 Q CA 1.900 57.700 55.803 -0.004 0.000 0.458 70 Q CB -0.495 28.243 28.738 -0.000 0.000 2.523 70 Q HN 0.902 nan 8.270 nan 0.000 0.586 71 G N 0.341 109.140 108.800 -0.001 0.000 2.524 71 G HA2 0.068 4.028 3.960 -0.000 0.000 0.210 71 G HA3 0.068 4.028 3.960 -0.000 0.000 0.210 71 G C -1.687 173.213 174.900 0.001 0.000 1.187 71 G CA 0.434 45.534 45.100 -0.000 0.000 0.825 71 G HN 0.528 nan 8.290 nan 0.000 0.558 72 P HA 0.260 nan 4.420 nan 0.000 0.256 72 P C -1.013 176.291 177.300 0.006 0.000 1.689 72 P CA 0.075 63.178 63.100 0.006 0.000 1.124 72 P CB 0.577 32.282 31.700 0.009 0.000 1.766 73 D N 3.754 124.156 120.400 0.003 0.000 10.405 73 D HA -0.109 4.531 4.640 -0.000 0.000 0.309 73 D C -2.252 174.044 176.300 -0.007 0.000 2.986 73 D CA -0.217 53.784 54.000 0.001 0.000 2.704 73 D CB -0.431 40.376 40.800 0.010 0.000 1.147 73 D HN 0.173 nan 8.370 nan 0.000 0.881 74 P HA 0.074 nan 4.420 nan 0.000 0.207 74 P C -0.158 177.104 177.300 -0.064 0.000 1.169 74 P CA 0.113 63.190 63.100 -0.037 0.000 0.900 74 P CB 0.051 31.726 31.700 -0.043 0.000 0.747 75 R N 0.487 120.925 120.500 -0.104 0.000 3.856 75 R HA -0.151 4.189 4.340 -0.000 0.000 0.090 75 R C -1.895 174.271 176.300 -0.223 0.000 0.558 75 R CA -0.338 55.634 56.100 -0.213 0.000 0.705 75 R CB -1.690 28.516 30.300 -0.156 0.000 1.208 75 R HN 0.311 nan 8.270 nan 0.000 0.192 76 P HA -0.244 nan 4.420 nan 0.000 0.276 76 P C 0.557 177.811 177.300 -0.076 0.000 1.300 76 P CA 0.232 63.200 63.100 -0.219 0.000 0.909 76 P CB 0.484 31.972 31.700 -0.354 0.000 1.036 77 E N -0.459 119.771 120.200 0.049 0.000 2.041 77 E HA -0.040 4.310 4.350 -0.000 0.000 0.202 77 E C -0.311 176.433 176.600 0.241 0.000 0.945 77 E CA 0.557 57.029 56.400 0.121 0.000 0.878 77 E CB 0.234 29.990 29.700 0.092 0.000 0.886 77 E HN 0.191 nan 8.360 nan 0.000 0.487 78 Q N -0.063 119.910 119.800 0.288 0.000 3.387 78 Q HA 0.096 4.436 4.340 -0.000 0.000 0.165 78 Q C 0.016 176.168 176.000 0.253 0.000 0.910 78 Q CA 0.016 56.029 55.803 0.349 0.000 1.352 78 Q CB 0.599 29.548 28.738 0.351 0.000 1.458 78 Q HN 0.302 nan 8.270 nan 0.000 0.652 79 V N 1.854 121.875 119.914 0.177 0.000 2.222 79 V HA -0.132 3.988 4.120 -0.000 0.000 0.240 79 V C 0.930 177.173 176.094 0.248 0.000 1.040 79 V CA 1.653 64.071 62.300 0.197 0.000 0.988 79 V CB -0.147 31.725 31.823 0.081 0.000 0.633 79 V HN 0.714 nan 8.190 nan 0.000 0.452 80 I N 0.654 121.194 120.570 -0.051 0.000 2.769 80 I HA -0.006 4.164 4.170 -0.000 0.000 0.285 80 I C 0.937 176.957 176.117 -0.162 0.000 1.173 80 I CA 0.900 61.954 61.300 -0.409 0.000 1.389 80 I CB -0.665 37.113 38.000 -0.370 0.000 1.404 80 I HN 0.317 nan 8.210 nan 0.000 0.544 81 H N 4.498 123.436 119.070 -0.220 0.000 2.422 81 H HA 0.193 4.749 4.556 -0.000 0.000 0.303 81 H C -0.032 175.047 175.328 -0.414 0.000 1.033 81 H CA 0.785 56.655 56.048 -0.297 0.000 1.335 81 H CB 0.431 29.948 29.762 -0.408 0.000 1.458 81 H HN 0.698 nan 8.280 nan 0.000 0.556 82 H N 0.166 118.742 119.070 -0.823 0.000 3.108 82 H HA 0.338 4.894 4.556 -0.000 0.000 0.329 82 H C -1.452 173.712 175.328 -0.273 0.000 0.978 82 H CA -0.677 55.013 56.048 -0.598 0.000 1.413 82 H CB 0.252 29.690 29.762 -0.540 0.000 1.670 82 H HN 0.313 nan 8.280 nan 0.000 0.512 83 I N 5.629 125.741 120.570 -0.764 0.000 2.562 83 I HA 0.624 4.794 4.170 -0.000 0.000 0.301 83 I C -1.340 174.398 176.117 -0.632 0.000 1.003 83 I CA -0.894 60.088 61.300 -0.530 0.000 1.127 83 I CB 1.021 38.799 38.000 -0.370 0.000 1.304 83 I HN 0.843 nan 8.210 nan 0.000 0.446 84 R N 5.924 126.239 120.500 -0.309 0.000 2.633 84 R HA 0.349 4.689 4.340 -0.000 0.000 0.256 84 R C -1.732 174.560 176.300 -0.013 0.000 1.131 84 R CA -0.809 55.209 56.100 -0.137 0.000 0.994 84 R CB 1.314 31.622 30.300 0.013 0.000 1.261 84 R HN 0.785 nan 8.270 nan 0.000 0.446 85 R N 2.051 122.546 120.500 -0.007 0.000 2.801 85 R HA 0.217 4.557 4.340 -0.000 0.000 0.273 85 R C 0.533 176.860 176.300 0.046 0.000 1.080 85 R CA 0.277 56.386 56.100 0.016 0.000 1.197 85 R CB 0.197 30.499 30.300 0.004 0.000 1.109 85 R HN 0.703 nan 8.270 nan 0.000 0.535 86 I N -0.890 119.710 120.570 0.050 0.000 4.124 86 I HA 0.180 4.350 4.170 -0.000 0.000 0.311 86 I C 0.249 176.399 176.117 0.054 0.000 1.259 86 I CA 0.796 62.132 61.300 0.060 0.000 1.315 86 I CB 0.452 38.494 38.000 0.069 0.000 1.223 86 I HN 0.430 nan 8.210 nan 0.000 0.441 87 S N 1.813 117.544 115.700 0.052 0.000 2.383 87 S HA 0.269 4.739 4.470 -0.000 0.000 0.227 87 S C -0.063 174.557 174.600 0.032 0.000 1.261 87 S CA -0.659 57.572 58.200 0.053 0.000 1.262 87 S CB -0.284 62.971 63.200 0.091 0.000 0.992 87 S HN 0.138 nan 8.310 nan 0.000 0.491 88 K N 2.744 123.157 120.400 0.022 0.000 2.600 88 K HA -0.046 4.274 4.320 -0.000 0.000 0.280 88 K C -2.615 173.988 176.600 0.005 0.000 0.971 88 K CA -0.578 55.714 56.287 0.009 0.000 1.053 88 K CB -0.425 32.080 32.500 0.008 0.000 0.856 88 K HN 0.142 nan 8.250 nan 0.000 0.495 89 P HA -0.132 nan 4.420 nan 0.000 0.256 89 P C 0.459 177.754 177.300 -0.008 0.000 1.189 89 P CA 0.839 63.935 63.100 -0.007 0.000 0.808 89 P CB 0.488 32.179 31.700 -0.014 0.000 0.793 90 G N 3.914 112.708 108.800 -0.010 0.000 4.373 90 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.195 90 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.195 90 G C -0.094 174.794 174.900 -0.020 0.000 1.377 90 G CA -0.422 44.670 45.100 -0.014 0.000 0.858 90 G HN 0.476 nan 8.290 nan 0.000 0.307 91 R N 1.021 121.514 120.500 -0.012 0.000 2.422 91 R HA 0.616 4.956 4.340 -0.000 0.000 0.307 91 R C -1.093 175.207 176.300 -0.000 0.000 1.004 91 R CA -0.705 55.385 56.100 -0.017 0.000 0.882 91 R CB 1.175 31.471 30.300 -0.006 0.000 1.164 91 R HN 0.065 nan 8.270 nan 0.000 0.489 92 R N 1.929 122.416 120.500 -0.022 0.000 2.294 92 R HA 0.313 4.653 4.340 -0.000 0.000 0.319 92 R C -0.733 175.605 176.300 0.064 0.000 0.984 92 R CA -0.616 55.519 56.100 0.057 0.000 0.861 92 R CB 1.724 32.080 30.300 0.093 0.000 1.104 92 R HN 0.241 nan 8.270 nan 0.000 0.451 93 V N 5.438 125.463 119.914 0.185 0.000 2.334 93 V HA 0.300 4.420 4.120 -0.000 0.000 0.267 93 V C -0.657 175.665 176.094 0.380 0.000 1.040 93 V CA -0.777 61.636 62.300 0.188 0.000 0.866 93 V CB 0.275 32.168 31.823 0.117 0.000 1.019 93 V HN 0.496 nan 8.190 nan 0.000 0.468 94 Y N 4.675 124.980 120.300 0.008 0.000 2.353 94 Y HA 0.678 5.228 4.550 -0.000 0.000 0.340 94 Y C 0.246 176.153 175.900 0.012 0.000 0.972 94 Y CA -1.259 56.847 58.100 0.010 0.000 1.157 94 Y CB 1.723 40.186 38.460 0.007 0.000 1.157 94 Y HN 0.568 nan 8.280 nan 0.000 0.495 95 V N 0.574 120.567 119.914 0.133 0.000 3.049 95 V HA 1.103 5.223 4.120 -0.000 0.000 0.309 95 V C -0.388 175.736 176.094 0.049 0.000 1.148 95 V CA -0.360 61.989 62.300 0.083 0.000 0.990 95 V CB 1.863 33.726 31.823 0.066 0.000 1.039 95 V HN 0.758 nan 8.190 nan 0.000 0.430 96 G N 0.478 109.301 108.800 0.040 0.000 3.340 96 G HA2 0.667 4.627 3.960 -0.000 0.000 0.176 96 G HA3 0.667 4.627 3.960 -0.000 0.000 0.176 96 G C 0.502 175.415 174.900 0.022 0.000 1.103 96 G CA 0.211 45.326 45.100 0.026 0.000 0.779 96 G HN 2.019 nan 8.290 nan 0.000 0.673 97 V N 0.370 120.294 119.914 0.018 0.000 0.690 97 V HA -0.274 3.846 4.120 -0.000 0.000 0.092 97 V C 1.266 177.368 176.094 0.014 0.000 0.778 97 V CA 3.656 65.965 62.300 0.015 0.000 3.099 97 V CB -0.486 31.346 31.823 0.015 0.000 0.188 97 V HN 1.235 nan 8.190 nan 0.000 0.082 98 K N 1.154 121.562 120.400 0.013 0.000 2.675 98 K HA 0.261 4.581 4.320 -0.000 0.000 0.213 98 K C 0.488 177.097 176.600 0.015 0.000 1.074 98 K CA 0.746 57.040 56.287 0.012 0.000 1.172 98 K CB 0.000 32.506 32.500 0.009 0.000 0.927 98 K HN 0.855 nan 8.250 nan 0.000 0.471 99 E N 1.626 121.837 120.200 0.019 0.000 2.528 99 E HA 0.064 4.414 4.350 -0.000 0.000 0.237 99 E C -0.184 176.431 176.600 0.025 0.000 1.408 99 E CA -0.111 56.302 56.400 0.023 0.000 1.571 99 E CB -0.519 29.198 29.700 0.029 0.000 1.395 99 E HN 0.352 nan 8.360 nan 0.000 0.438 100 I N 0.520 121.102 120.570 0.021 0.000 3.244 100 I HA 0.117 4.287 4.170 -0.000 0.000 0.314 100 I C -1.019 175.111 176.117 0.023 0.000 1.043 100 I CA -1.645 59.669 61.300 0.024 0.000 1.099 100 I CB 0.052 38.064 38.000 0.021 0.000 1.449 100 I HN -0.080 nan 8.210 nan 0.000 0.625 101 P HA 0.203 nan 4.420 nan 0.000 0.233 101 P C 0.075 177.379 177.300 0.007 0.000 1.119 101 P CA 0.197 63.307 63.100 0.017 0.000 0.951 101 P CB 1.321 33.037 31.700 0.027 0.000 1.004 102 R N -0.322 120.187 120.500 0.014 0.000 3.647 102 R HA -0.041 4.299 4.340 -0.000 0.000 0.364 102 R C -0.039 176.266 176.300 0.007 0.000 1.114 102 R CA 0.479 56.584 56.100 0.009 0.000 0.896 102 R CB -2.625 27.673 30.300 -0.003 0.000 1.558 102 R HN 0.189 nan 8.270 nan 0.000 0.497 103 V N 0.620 120.549 119.914 0.026 0.000 3.182 103 V HA -0.252 3.868 4.120 -0.000 0.000 0.271 103 V C 1.249 177.344 176.094 0.002 0.000 1.563 103 V CA 0.990 63.312 62.300 0.038 0.000 1.521 103 V CB -0.190 31.714 31.823 0.134 0.000 0.820 103 V HN 0.506 nan 8.190 nan 0.000 0.434 104 R N 2.459 122.885 120.500 -0.123 0.000 3.127 104 R HA -0.213 4.127 4.340 -0.000 0.000 0.247 104 R C 1.188 177.445 176.300 -0.072 0.000 0.896 104 R CA 0.916 56.916 56.100 -0.167 0.000 0.624 104 R CB -1.159 29.106 30.300 -0.059 0.000 1.154 104 R HN 1.017 nan 8.270 nan 0.000 0.474 105 R N -0.976 119.478 120.500 -0.076 0.000 3.847 105 R HA -0.310 4.030 4.340 -0.000 0.000 0.274 105 R C 1.237 177.526 176.300 -0.018 0.000 1.208 105 R CA 2.559 58.633 56.100 -0.043 0.000 0.807 105 R CB -1.531 28.741 30.300 -0.046 0.000 1.149 105 R HN 0.966 nan 8.270 nan 0.000 0.525 106 G N -2.719 106.078 108.800 -0.004 0.000 3.768 106 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.214 106 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.214 106 G C 0.810 175.726 174.900 0.026 0.000 1.058 106 G CA 0.066 45.171 45.100 0.009 0.000 0.890 106 G HN 0.306 nan 8.290 nan 0.000 0.393 107 L N 0.778 122.025 121.223 0.041 0.000 2.179 107 L HA 0.501 4.841 4.340 -0.000 0.000 0.208 107 L C 1.759 178.699 176.870 0.116 0.000 1.096 107 L CA 0.750 55.631 54.840 0.068 0.000 0.779 107 L CB -1.226 40.886 42.059 0.089 0.000 0.922 107 L HN 0.336 nan 8.230 nan 0.000 0.443 108 G N 1.579 110.477 108.800 0.163 0.000 2.744 108 G HA2 0.318 4.278 3.960 -0.000 0.000 0.257 108 G HA3 0.318 4.278 3.960 -0.000 0.000 0.257 108 G C -0.341 174.675 174.900 0.192 0.000 1.244 108 G CA -0.092 45.172 45.100 0.274 0.000 0.916 108 G HN 0.408 nan 8.290 nan 0.000 0.564 109 I N -1.653 119.078 120.570 0.268 0.000 2.436 109 I HA 0.755 4.925 4.170 -0.000 0.000 0.289 109 I C -0.192 176.048 176.117 0.205 0.000 1.010 109 I CA -1.128 60.300 61.300 0.214 0.000 1.098 109 I CB 2.043 40.232 38.000 0.314 0.000 1.266 109 I HN 0.548 nan 8.210 nan 0.000 0.434 110 A N 8.100 131.002 122.820 0.135 0.000 2.291 110 A HA 0.794 5.114 4.320 -0.000 0.000 0.311 110 A C -0.768 176.870 177.584 0.089 0.000 1.224 110 A CA -0.558 51.545 52.037 0.111 0.000 0.821 110 A CB 0.600 19.650 19.000 0.082 0.000 1.172 110 A HN 0.746 nan 8.150 nan 0.000 0.494 111 I N 3.336 123.959 120.570 0.089 0.000 2.355 111 I HA 0.522 4.692 4.170 -0.000 0.000 0.288 111 I C -0.258 175.893 176.117 0.058 0.000 0.999 111 I CA -0.171 61.170 61.300 0.068 0.000 1.163 111 I CB 1.256 39.299 38.000 0.072 0.000 1.316 111 I HN 0.637 nan 8.210 nan 0.000 0.454 112 L N 4.104 125.352 121.223 0.041 0.000 2.277 112 L HA 0.740 5.080 4.340 -0.000 0.000 0.254 112 L C -0.687 176.202 176.870 0.032 0.000 1.044 112 L CA -0.501 54.361 54.840 0.036 0.000 0.842 112 L CB 2.521 44.593 42.059 0.021 0.000 1.422 112 L HN 0.612 nan 8.230 nan 0.000 0.422 113 S N 0.599 116.318 115.700 0.033 0.000 2.707 113 S HA 0.608 5.078 4.470 -0.000 0.000 0.303 113 S C -0.494 174.098 174.600 -0.013 0.000 1.132 113 S CA -0.105 58.120 58.200 0.042 0.000 1.046 113 S CB 1.039 64.353 63.200 0.190 0.000 1.004 113 S HN 0.830 nan 8.310 nan 0.000 0.483 114 T N 0.799 115.341 114.554 -0.020 0.000 2.819 114 T HA 0.484 4.834 4.350 -0.000 0.000 0.271 114 T C 0.852 175.538 174.700 -0.023 0.000 0.986 114 T CA -0.302 61.776 62.100 -0.036 0.000 0.989 114 T CB 0.809 69.663 68.868 -0.023 0.000 1.396 114 T HN 0.497 nan 8.240 nan 0.000 0.597 115 S N -0.233 115.455 115.700 -0.020 0.000 3.009 115 S HA 0.144 4.614 4.470 -0.000 0.000 0.243 115 S C 0.302 174.895 174.600 -0.011 0.000 1.012 115 S CA -0.130 58.064 58.200 -0.011 0.000 1.113 115 S CB -1.120 62.076 63.200 -0.007 0.000 0.827 115 S HN 0.560 nan 8.310 nan 0.000 0.495 116 K N 0.191 120.582 120.400 -0.015 0.000 2.520 116 K HA 0.401 4.721 4.320 -0.000 0.000 0.206 116 K C 0.975 177.554 176.600 -0.034 0.000 1.122 116 K CA 0.429 56.704 56.287 -0.020 0.000 1.045 116 K CB 0.663 33.153 32.500 -0.017 0.000 0.932 116 K HN 0.344 nan 8.250 nan 0.000 0.571 117 G N 0.255 109.035 108.800 -0.034 0.000 2.514 117 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.265 117 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.265 117 G C -0.300 174.552 174.900 -0.080 0.000 1.150 117 G CA -0.240 44.816 45.100 -0.072 0.000 0.959 117 G HN 0.007 nan 8.290 nan 0.000 0.556 118 V N 2.107 121.938 119.914 -0.138 0.000 3.003 118 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 118 V C 0.637 176.699 176.094 -0.053 0.000 1.078 118 V CA -0.075 62.164 62.300 -0.102 0.000 1.083 118 V CB 1.220 32.960 31.823 -0.137 0.000 1.039 118 V HN 0.751 nan 8.190 nan 0.000 0.481 119 L N 2.239 123.447 121.223 -0.025 0.000 2.540 119 L HA 0.733 5.073 4.340 -0.000 0.000 0.256 119 L C -0.288 176.585 176.870 0.005 0.000 1.001 119 L CA -0.276 54.557 54.840 -0.011 0.000 0.843 119 L CB 2.069 44.124 42.059 -0.006 0.000 1.436 119 L HN 0.929 nan 8.230 nan 0.000 0.410 120 T N -3.548 111.012 114.554 0.010 0.000 2.843 120 T HA 0.452 4.802 4.350 -0.000 0.000 0.302 120 T C 0.350 175.063 174.700 0.022 0.000 1.232 120 T CA -0.230 61.884 62.100 0.024 0.000 1.009 120 T CB 2.131 71.015 68.868 0.028 0.000 1.254 120 T HN 0.556 nan 8.240 nan 0.000 0.504 121 D N 1.279 121.697 120.400 0.031 0.000 1.637 121 D HA -0.340 4.300 4.640 -0.000 0.000 0.621 121 D C 1.947 178.256 176.300 0.016 0.000 0.674 121 D CA 3.314 57.329 54.000 0.026 0.000 1.736 121 D CB -0.113 40.702 40.800 0.026 0.000 0.266 121 D HN 0.787 nan 8.370 nan 0.000 0.267 122 R N 0.970 121.476 120.500 0.011 0.000 2.055 122 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 122 R C 2.096 178.399 176.300 0.004 0.000 1.135 122 R CA 1.684 57.788 56.100 0.007 0.000 0.959 122 R CB -1.320 28.982 30.300 0.003 0.000 0.854 122 R HN 0.529 nan 8.270 nan 0.000 0.431 123 E N 2.145 122.346 120.200 0.002 0.000 2.136 123 E HA -0.305 4.045 4.350 -0.000 0.000 0.202 123 E C 1.814 178.414 176.600 0.001 0.000 1.019 123 E CA 1.853 58.253 56.400 -0.000 0.000 0.819 123 E CB -0.631 29.067 29.700 -0.003 0.000 0.739 123 E HN 0.367 nan 8.360 nan 0.000 0.458 124 A N 2.092 124.914 122.820 0.003 0.000 1.829 124 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 124 A C 2.422 180.010 177.584 0.005 0.000 1.207 124 A CA 2.166 54.206 52.037 0.005 0.000 0.622 124 A CB -0.941 18.065 19.000 0.009 0.000 0.846 124 A HN 0.291 nan 8.150 nan 0.000 0.447 125 R N 0.139 120.644 120.500 0.008 0.000 2.189 125 R HA -0.321 4.019 4.340 -0.000 0.000 0.252 125 R C 2.176 178.479 176.300 0.005 0.000 1.134 125 R CA 2.761 58.865 56.100 0.007 0.000 0.954 125 R CB -0.297 30.008 30.300 0.007 0.000 0.890 125 R HN 0.641 nan 8.270 nan 0.000 0.443 126 K N -0.173 120.228 120.400 0.003 0.000 2.228 126 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 126 K C 1.840 178.441 176.600 0.002 0.000 1.051 126 K CA 0.980 57.268 56.287 0.002 0.000 0.960 126 K CB -0.419 32.082 32.500 0.001 0.000 0.743 126 K HN 0.163 nan 8.250 nan 0.000 0.458 127 L N 0.929 122.153 121.223 0.001 0.000 2.313 127 L HA 0.182 4.522 4.340 -0.000 0.000 0.214 127 L C 0.388 177.259 176.870 0.002 0.000 1.119 127 L CA 1.654 56.494 54.840 0.000 0.000 0.809 127 L CB -1.459 40.599 42.059 -0.001 0.000 0.933 127 L HN 0.665 nan 8.230 nan 0.000 0.449 128 G N 0.556 109.358 108.800 0.003 0.000 2.392 128 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.256 128 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.256 128 G C -0.249 174.653 174.900 0.004 0.000 0.920 128 G CA 0.607 45.710 45.100 0.005 0.000 1.316 128 G HN 0.321 nan 8.290 nan 0.000 0.416 129 V N 2.025 121.942 119.914 0.004 0.000 4.821 129 V HA 1.086 5.206 4.120 -0.000 0.000 0.304 129 V C 0.815 176.912 176.094 0.005 0.000 1.525 129 V CA 0.619 62.921 62.300 0.003 0.000 0.847 129 V CB 1.649 33.471 31.823 -0.002 0.000 1.269 129 V HN 2.315 nan 8.190 nan 0.000 0.454 130 G N -1.734 107.065 108.800 -0.002 0.000 2.442 130 G HA2 0.672 4.632 3.960 -0.000 0.000 0.296 130 G HA3 0.672 4.632 3.960 -0.000 0.000 0.296 130 G C -0.679 174.202 174.900 -0.032 0.000 1.564 130 G CA 0.339 45.437 45.100 -0.002 0.000 0.828 130 G HN 1.664 nan 8.290 nan 0.000 0.571 131 G N -0.956 107.812 108.800 -0.053 0.000 2.490 131 G HA2 0.559 4.519 3.960 -0.000 0.000 0.308 131 G HA3 0.559 4.519 3.960 -0.000 0.000 0.308 131 G C -1.343 173.429 174.900 -0.212 0.000 1.286 131 G CA -0.508 44.499 45.100 -0.156 0.000 0.825 131 G HN 0.718 nan 8.290 nan 0.000 0.479 132 E N 0.164 120.151 120.200 -0.355 0.000 2.324 132 E HA 0.240 4.590 4.350 -0.000 0.000 0.271 132 E C 0.550 177.126 176.600 -0.039 0.000 1.028 132 E CA -0.357 55.893 56.400 -0.251 0.000 0.890 132 E CB 0.406 29.938 29.700 -0.281 0.000 1.004 132 E HN 0.300 nan 8.360 nan 0.000 0.431 133 L N 7.349 128.597 121.223 0.042 0.000 3.053 133 L HA -0.018 4.322 4.340 -0.000 0.000 0.244 133 L C 1.381 178.285 176.870 0.057 0.000 1.430 133 L CA -0.155 54.717 54.840 0.054 0.000 1.143 133 L CB -1.283 40.819 42.059 0.071 0.000 1.539 133 L HN 0.830 nan 8.230 nan 0.000 0.442 134 I N -0.608 119.993 120.570 0.052 0.000 4.726 134 I HA -0.496 3.674 4.170 -0.000 0.000 0.070 134 I C 1.067 177.220 176.117 0.060 0.000 0.650 134 I CA 1.772 63.112 61.300 0.068 0.000 0.525 134 I CB -0.404 37.653 38.000 0.096 0.000 0.478 134 I HN 0.589 nan 8.210 nan 0.000 0.194 135 C N -0.320 119.018 119.300 0.064 0.000 3.321 135 C HA 0.559 5.019 4.460 -0.000 0.000 0.329 135 C C -1.011 174.025 174.990 0.076 0.000 1.394 135 C CA -0.517 58.533 59.018 0.055 0.000 1.291 135 C CB 1.568 29.324 27.740 0.026 0.000 1.606 135 C HN 0.690 nan 8.230 nan 0.000 0.463 136 E N 1.561 121.815 120.200 0.089 0.000 2.450 136 E HA 0.875 5.225 4.350 -0.000 0.000 0.272 136 E C -1.783 174.905 176.600 0.146 0.000 0.967 136 E CA -0.504 55.985 56.400 0.149 0.000 0.818 136 E CB 1.440 31.255 29.700 0.193 0.000 1.401 136 E HN 0.765 nan 8.360 nan 0.000 0.450 137 V N 0.240 120.315 119.914 0.269 0.000 3.177 137 V HA 0.590 4.710 4.120 -0.000 0.000 0.287 137 V C -1.099 175.311 176.094 0.526 0.000 1.465 137 V CA -0.702 61.734 62.300 0.227 0.000 1.020 137 V CB 1.869 33.646 31.823 -0.076 0.000 1.152 137 V HN 0.858 nan 8.190 nan 0.000 0.448 138 W N 0.000 121.530 121.300 0.383 0.000 2.388 138 W HA 0.000 4.660 4.660 0.000 0.000 0.303 138 W CA 0.000 57.573 57.345 0.380 0.000 1.226 138 W CB 0.000 29.617 29.460 0.261 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535