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 2wdg_1_H 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.013 0.000 1.302 2 L N 4.258 125.472 121.223 -0.015 0.000 3.121 2 L HA -0.188 4.152 4.340 -0.000 0.000 0.581 2 L C 1.071 177.929 176.870 -0.020 0.000 1.002 2 L CA 1.565 56.395 54.840 -0.017 0.000 1.291 2 L CB -1.009 41.040 42.059 -0.018 0.000 1.409 2 L HN 0.903 nan 8.230 nan 0.000 0.691 3 T N 0.598 115.140 114.554 -0.020 0.000 2.614 3 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 3 T C 0.710 175.396 174.700 -0.023 0.000 1.055 3 T CA 1.262 63.350 62.100 -0.021 0.000 1.162 3 T CB 0.106 68.962 68.868 -0.021 0.000 0.863 3 T HN 0.754 nan 8.240 nan 0.000 0.414 4 D N 1.606 121.993 120.400 -0.022 0.000 2.408 4 D HA 0.330 4.970 4.640 -0.000 0.000 0.243 4 D C -2.262 174.029 176.300 -0.016 0.000 1.075 4 D CA -2.280 51.709 54.000 -0.020 0.000 0.832 4 D CB 2.471 43.259 40.800 -0.020 0.000 1.162 4 D HN -0.019 nan 8.370 nan 0.000 0.515 5 P HA 0.016 nan 4.420 nan 0.000 0.214 5 P C 1.638 178.941 177.300 0.004 0.000 1.162 5 P CA 0.335 63.432 63.100 -0.006 0.000 0.871 5 P CB 0.449 32.148 31.700 -0.001 0.000 0.783 6 I N 0.690 121.283 120.570 0.039 0.000 2.091 6 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 6 I C 2.415 178.527 176.117 -0.008 0.000 1.046 6 I CA 2.266 63.594 61.300 0.046 0.000 1.306 6 I CB -1.700 36.373 38.000 0.122 0.000 1.018 6 I HN -0.106 nan 8.210 nan 0.000 0.404 7 A N -0.148 122.664 122.820 -0.014 0.000 1.908 7 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 7 A C 2.049 179.605 177.584 -0.047 0.000 1.181 7 A CA 2.298 54.311 52.037 -0.040 0.000 0.627 7 A CB -1.154 17.823 19.000 -0.040 0.000 0.818 7 A HN 0.549 nan 8.150 nan 0.000 0.445 8 D N -0.611 119.768 120.400 -0.035 0.000 2.137 8 D HA -0.291 4.349 4.640 -0.000 0.000 0.189 8 D C 1.993 178.267 176.300 -0.042 0.000 0.998 8 D CA 2.421 56.400 54.000 -0.035 0.000 0.839 8 D CB -0.293 40.491 40.800 -0.026 0.000 0.962 8 D HN 0.443 nan 8.370 nan 0.000 0.446 9 M N -0.389 119.186 119.600 -0.042 0.000 2.110 9 M HA -0.247 4.232 4.480 -0.000 0.000 0.257 9 M C 2.255 178.513 176.300 -0.069 0.000 1.071 9 M CA 1.714 56.982 55.300 -0.053 0.000 1.096 9 M CB -0.367 32.195 32.600 -0.063 0.000 1.300 9 M HN 0.225 nan 8.290 nan 0.000 0.411 10 L N -0.035 121.140 121.223 -0.080 0.000 2.051 10 L HA -0.279 4.060 4.340 -0.000 0.000 0.214 10 L C 2.370 179.174 176.870 -0.110 0.000 1.076 10 L CA 2.251 57.028 54.840 -0.104 0.000 0.758 10 L CB -1.071 40.923 42.059 -0.108 0.000 0.890 10 L HN 0.457 nan 8.230 nan 0.000 0.433 11 T N -1.718 112.781 114.554 -0.092 0.000 2.851 11 T HA -0.153 4.197 4.350 -0.000 0.000 0.262 11 T C 1.964 176.617 174.700 -0.078 0.000 1.043 11 T CA 0.908 62.953 62.100 -0.092 0.000 1.140 11 T CB -0.194 68.627 68.868 -0.077 0.000 0.872 11 T HN 0.232 nan 8.240 nan 0.000 0.446 12 R N 0.744 121.208 120.500 -0.059 0.000 2.103 12 R HA -0.089 4.251 4.340 -0.000 0.000 0.242 12 R C 2.305 178.574 176.300 -0.052 0.000 1.142 12 R CA 1.396 57.469 56.100 -0.044 0.000 0.960 12 R CB -0.535 29.749 30.300 -0.026 0.000 0.858 12 R HN 0.382 nan 8.270 nan 0.000 0.439 13 I N 0.155 120.685 120.570 -0.065 0.000 2.076 13 I HA -0.354 3.816 4.170 -0.000 0.000 0.237 13 I C 2.813 178.875 176.117 -0.091 0.000 1.059 13 I CA 1.659 62.915 61.300 -0.073 0.000 1.317 13 I CB -0.449 37.495 38.000 -0.094 0.000 1.037 13 I HN 0.292 nan 8.210 nan 0.000 0.398 14 R N 1.121 121.552 120.500 -0.116 0.000 2.134 14 R HA -0.247 4.093 4.340 -0.000 0.000 0.248 14 R C 2.054 178.285 176.300 -0.115 0.000 1.143 14 R CA 2.263 58.282 56.100 -0.136 0.000 0.957 14 R CB -0.363 29.847 30.300 -0.150 0.000 0.867 14 R HN 0.454 nan 8.270 nan 0.000 0.441 15 N N -0.016 118.629 118.700 -0.091 0.000 2.289 15 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 15 N C 1.520 176.991 175.510 -0.064 0.000 1.016 15 N CA 1.205 54.210 53.050 -0.076 0.000 0.872 15 N CB -0.085 38.367 38.487 -0.059 0.000 0.973 15 N HN 0.353 nan 8.380 nan 0.000 0.433 16 A N 1.171 123.963 122.820 -0.046 0.000 1.832 16 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 16 A C 2.420 180.017 177.584 0.022 0.000 1.204 16 A CA 2.162 54.197 52.037 -0.004 0.000 0.606 16 A CB -1.341 17.669 19.000 0.018 0.000 0.849 16 A HN 0.435 nan 8.150 nan 0.000 0.445 17 T N -2.314 112.240 114.554 0.001 0.000 2.822 17 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 17 T C 1.856 176.478 174.700 -0.129 0.000 1.064 17 T CA 1.756 63.857 62.100 0.002 0.000 1.131 17 T CB -0.334 68.390 68.868 -0.240 0.000 0.858 17 T HN 0.275 nan 8.240 nan 0.000 0.483 18 R N 0.996 121.375 120.500 -0.202 0.000 2.148 18 R HA 0.115 4.455 4.340 -0.000 0.000 0.227 18 R C 2.370 178.385 176.300 -0.474 0.000 1.103 18 R CA 1.160 57.073 56.100 -0.311 0.000 0.983 18 R CB -0.560 29.631 30.300 -0.183 0.000 0.874 18 R HN 0.626 nan 8.270 nan 0.000 0.451 19 V N -3.702 116.025 119.914 -0.312 0.000 3.483 19 V HA 0.284 4.404 4.120 -0.000 0.000 0.301 19 V C -0.839 175.205 176.094 -0.085 0.000 1.389 19 V CA -0.883 61.294 62.300 -0.204 0.000 1.101 19 V CB -0.973 30.816 31.823 -0.057 0.000 0.971 19 V HN 0.297 nan 8.190 nan 0.000 0.434 20 Y N -0.517 119.849 120.300 0.110 0.000 2.654 20 Y HA -0.130 4.420 4.550 -0.000 0.000 0.054 20 Y C 0.108 175.934 175.900 -0.123 0.000 1.828 20 Y CA 1.336 59.385 58.100 -0.084 0.000 1.303 20 Y CB -1.144 37.175 38.460 -0.236 0.000 1.953 20 Y HN 0.697 nan 8.280 nan 0.000 0.278 21 K N 1.787 122.239 120.400 0.087 0.000 2.502 21 K HA 0.505 4.825 4.320 -0.000 0.000 0.257 21 K C 0.798 177.475 176.600 0.129 0.000 0.938 21 K CA -0.425 55.913 56.287 0.085 0.000 0.819 21 K CB 1.878 34.438 32.500 0.099 0.000 1.333 21 K HN 0.351 nan 8.250 nan 0.000 0.434 22 E N 1.507 121.762 120.200 0.093 0.000 2.037 22 E HA -0.205 4.145 4.350 -0.000 0.000 0.214 22 E C -0.558 176.182 176.600 0.233 0.000 1.041 22 E CA 2.371 58.862 56.400 0.152 0.000 0.872 22 E CB 0.028 29.808 29.700 0.133 0.000 0.785 22 E HN 0.568 nan 8.360 nan 0.000 0.476 23 S N -2.619 113.168 115.700 0.146 0.000 2.580 23 S HA 0.434 4.904 4.470 -0.000 0.000 0.281 23 S C -0.712 173.878 174.600 -0.017 0.000 1.129 23 S CA -0.615 57.616 58.200 0.052 0.000 0.862 23 S CB 1.542 64.663 63.200 -0.132 0.000 1.090 23 S HN 0.100 nan 8.310 nan 0.000 0.451 24 T N 2.332 116.867 114.554 -0.033 0.000 2.952 24 T HA 0.704 5.053 4.350 -0.000 0.000 0.286 24 T C -0.860 173.806 174.700 -0.055 0.000 1.024 24 T CA -0.468 61.611 62.100 -0.035 0.000 1.029 24 T CB 1.003 69.862 68.868 -0.014 0.000 1.094 24 T HN 0.737 nan 8.240 nan 0.000 0.515 25 D N -0.111 120.273 120.400 -0.026 0.000 2.442 25 D HA 0.698 5.338 4.640 -0.000 0.000 0.254 25 D C -0.986 175.388 176.300 0.123 0.000 1.069 25 D CA -0.365 53.656 54.000 0.036 0.000 1.017 25 D CB 1.427 42.230 40.800 0.006 0.000 1.172 25 D HN 0.324 nan 8.370 nan 0.000 0.561 26 V N 0.101 120.143 119.914 0.213 0.000 2.950 26 V HA 0.389 4.508 4.120 -0.000 0.000 0.295 26 V C -2.882 173.212 176.094 -0.001 0.000 1.297 26 V CA -2.035 60.337 62.300 0.120 0.000 0.962 26 V CB 2.425 34.249 31.823 0.002 0.000 1.081 26 V HN 0.323 nan 8.190 nan 0.000 0.432 27 P HA 0.229 nan 4.420 nan 0.000 0.265 27 P C -0.348 176.804 177.300 -0.247 0.000 1.193 27 P CA 0.512 63.319 63.100 -0.488 0.000 0.765 27 P CB 0.528 31.979 31.700 -0.415 0.000 0.823 28 A N 3.181 125.861 122.820 -0.233 0.000 2.531 28 A HA 0.381 4.701 4.320 -0.000 0.000 0.236 28 A C 0.468 177.998 177.584 -0.089 0.000 1.062 28 A CA 0.855 52.821 52.037 -0.119 0.000 0.760 28 A CB -0.381 18.573 19.000 -0.078 0.000 0.995 28 A HN 0.462 nan 8.150 nan 0.000 0.501 29 S N 1.024 116.690 115.700 -0.058 0.000 2.584 29 S HA 0.300 4.770 4.470 -0.000 0.000 0.282 29 S C 0.654 175.258 174.600 0.006 0.000 1.138 29 S CA -0.264 57.927 58.200 -0.015 0.000 0.987 29 S CB 0.731 63.934 63.200 0.005 0.000 1.137 29 S HN 0.936 nan 8.310 nan 0.000 0.457 30 R N 2.685 123.204 120.500 0.033 0.000 2.143 30 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 30 R C 1.757 178.098 176.300 0.069 0.000 1.126 30 R CA 2.714 58.843 56.100 0.048 0.000 0.927 30 R CB -0.621 29.720 30.300 0.068 0.000 0.860 30 R HN 0.699 nan 8.270 nan 0.000 0.433 31 F N 1.539 121.463 119.950 -0.042 0.000 2.120 31 F HA -0.230 4.296 4.527 -0.000 0.000 0.300 31 F C 2.115 177.874 175.800 -0.067 0.000 1.095 31 F CA 1.868 59.843 58.000 -0.042 0.000 1.249 31 F CB -0.158 38.822 39.000 -0.033 0.000 0.995 31 F HN 0.030 nan 8.300 nan 0.000 0.480 32 K N 0.144 120.534 120.400 -0.016 0.000 2.020 32 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 32 K C 2.034 178.471 176.600 -0.272 0.000 1.050 32 K CA 2.143 58.340 56.287 -0.151 0.000 0.929 32 K CB -0.386 32.057 32.500 -0.095 0.000 0.714 32 K HN 0.415 nan 8.250 nan 0.000 0.443 33 E N 0.608 120.645 120.200 -0.273 0.000 2.033 33 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 33 E C 1.955 178.366 176.600 -0.316 0.000 1.011 33 E CA 0.986 57.126 56.400 -0.432 0.000 0.815 33 E CB -0.079 29.430 29.700 -0.318 0.000 0.755 33 E HN 0.222 nan 8.360 nan 0.000 0.451 34 E N 0.434 120.506 120.200 -0.213 0.000 2.236 34 E HA -0.236 4.114 4.350 -0.000 0.000 0.205 34 E C 2.037 178.505 176.600 -0.219 0.000 1.028 34 E CA 1.109 57.402 56.400 -0.178 0.000 0.827 34 E CB -0.247 29.331 29.700 -0.204 0.000 0.735 34 E HN 0.412 nan 8.360 nan 0.000 0.470 35 I N -0.044 120.337 120.570 -0.316 0.000 2.235 35 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 35 I C 2.494 178.527 176.117 -0.141 0.000 1.085 35 I CA 0.543 61.689 61.300 -0.257 0.000 1.378 35 I CB -0.308 37.503 38.000 -0.315 0.000 1.076 35 I HN 0.018 nan 8.210 nan 0.000 0.415 36 L N 0.450 121.568 121.223 -0.175 0.000 2.042 36 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 36 L C 2.800 179.710 176.870 0.067 0.000 1.076 36 L CA 1.271 56.059 54.840 -0.087 0.000 0.749 36 L CB -0.667 41.247 42.059 -0.242 0.000 0.893 36 L HN 0.232 nan 8.230 nan 0.000 0.432 37 R N 0.582 121.121 120.500 0.065 0.000 2.133 37 R HA -0.219 4.120 4.340 -0.000 0.000 0.247 37 R C 2.144 178.524 176.300 0.133 0.000 1.151 37 R CA 1.779 58.018 56.100 0.231 0.000 0.971 37 R CB -0.298 30.098 30.300 0.160 0.000 0.866 37 R HN 0.407 nan 8.270 nan 0.000 0.447 38 I N 0.283 120.894 120.570 0.069 0.000 2.716 38 I HA -0.210 3.960 4.170 -0.000 0.000 0.259 38 I C 2.015 178.209 176.117 0.129 0.000 1.172 38 I CA 0.149 61.493 61.300 0.075 0.000 1.478 38 I CB -0.042 37.980 38.000 0.037 0.000 1.104 38 I HN 0.177 nan 8.210 nan 0.000 0.439 39 L N 0.808 122.114 121.223 0.137 0.000 2.017 39 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 39 L C 2.812 179.832 176.870 0.249 0.000 1.073 39 L CA 2.289 57.270 54.840 0.235 0.000 0.745 39 L CB -1.507 40.635 42.059 0.138 0.000 0.894 39 L HN 0.217 nan 8.230 nan 0.000 0.432 40 A N -0.351 122.578 122.820 0.182 0.000 1.854 40 A HA -0.203 4.117 4.320 -0.000 0.000 0.214 40 A C 2.333 179.967 177.584 0.083 0.000 1.192 40 A CA 1.124 53.245 52.037 0.141 0.000 0.611 40 A CB -0.625 18.470 19.000 0.157 0.000 0.832 40 A HN 0.355 nan 8.150 nan 0.000 0.442 41 R N -0.224 120.328 120.500 0.086 0.000 2.417 41 R HA -0.136 4.204 4.340 -0.000 0.000 0.220 41 R C -0.032 176.281 176.300 0.021 0.000 1.128 41 R CA 1.465 57.595 56.100 0.050 0.000 1.048 41 R CB -0.047 30.289 30.300 0.060 0.000 0.835 41 R HN 0.450 nan 8.270 nan 0.000 0.483 42 E N -1.016 119.189 120.200 0.008 0.000 2.714 42 E HA 0.105 4.455 4.350 -0.000 0.000 0.219 42 E C 0.266 176.697 176.600 -0.281 0.000 0.979 42 E CA 0.473 56.819 56.400 -0.091 0.000 1.092 42 E CB 1.235 30.925 29.700 -0.017 0.000 1.049 42 E HN 0.438 nan 8.360 nan 0.000 0.487 43 G N 1.637 110.343 108.800 -0.156 0.000 2.272 43 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 43 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 43 G C 0.290 175.046 174.900 -0.240 0.000 1.067 43 G CA 0.312 45.309 45.100 -0.171 0.000 0.902 43 G HN 0.237 nan 8.290 nan 0.000 0.500 44 F N -0.369 119.604 119.950 0.038 0.000 2.694 44 F HA 0.408 4.935 4.527 0.000 0.000 0.292 44 F C 1.523 177.326 175.800 0.005 0.000 1.121 44 F CA 0.450 58.463 58.000 0.021 0.000 1.352 44 F CB 0.399 39.409 39.000 0.016 0.000 1.107 44 F HN 0.447 nan 8.300 nan 0.000 0.597 45 I N -4.208 116.479 120.570 0.196 0.000 2.827 45 I HA 0.356 4.526 4.170 -0.000 0.000 0.298 45 I C 0.521 176.724 176.117 0.144 0.000 1.235 45 I CA -0.995 60.397 61.300 0.153 0.000 1.021 45 I CB 2.173 40.266 38.000 0.155 0.000 1.259 45 I HN -0.280 nan 8.210 nan 0.000 0.427 46 K N 2.514 123.010 120.400 0.160 0.000 2.032 46 K HA 0.244 4.564 4.320 -0.000 0.000 0.209 46 K C 0.845 177.532 176.600 0.145 0.000 1.048 46 K CA 1.496 57.863 56.287 0.134 0.000 0.927 46 K CB -0.207 32.375 32.500 0.136 0.000 0.712 46 K HN 0.977 nan 8.250 nan 0.000 0.441 47 G N -0.969 107.971 108.800 0.232 0.000 2.317 47 G HA2 0.310 4.270 3.960 -0.000 0.000 0.293 47 G HA3 0.310 4.270 3.960 -0.000 0.000 0.293 47 G C -2.100 172.995 174.900 0.326 0.000 1.287 47 G CA -0.691 44.542 45.100 0.222 0.000 0.850 47 G HN 0.194 nan 8.290 nan 0.000 0.515 48 Y N -0.670 119.724 120.300 0.158 0.000 2.609 48 Y HA 0.873 5.423 4.550 -0.000 0.000 0.342 48 Y C -0.670 175.295 175.900 0.109 0.000 1.058 48 Y CA -0.998 57.146 58.100 0.075 0.000 1.055 48 Y CB 1.935 40.405 38.460 0.017 0.000 1.292 48 Y HN 0.978 nan 8.280 nan 0.000 0.476 49 E N 0.929 121.295 120.200 0.276 0.000 2.335 49 E HA 0.439 4.789 4.350 -0.000 0.000 0.280 49 E C -1.750 174.982 176.600 0.220 0.000 0.918 49 E CA -1.242 55.270 56.400 0.186 0.000 0.765 49 E CB 1.671 31.476 29.700 0.176 0.000 1.218 49 E HN 0.741 nan 8.360 nan 0.000 0.425 50 R N 2.170 122.790 120.500 0.199 0.000 2.357 50 R HA 0.212 4.552 4.340 -0.000 0.000 0.330 50 R C 0.728 177.100 176.300 0.121 0.000 1.102 50 R CA -0.139 56.055 56.100 0.157 0.000 0.974 50 R CB 0.034 30.415 30.300 0.135 0.000 1.002 50 R HN 0.524 nan 8.270 nan 0.000 0.463 51 V N -0.784 119.204 119.914 0.124 0.000 3.653 51 V HA 0.585 4.705 4.120 -0.000 0.000 0.281 51 V C -0.110 176.059 176.094 0.126 0.000 1.132 51 V CA -0.465 61.899 62.300 0.106 0.000 0.915 51 V CB 1.593 33.465 31.823 0.082 0.000 1.241 51 V HN 0.521 nan 8.190 nan 0.000 0.441 52 D N -2.274 118.192 120.400 0.111 0.000 2.623 52 D HA 0.736 5.376 4.640 -0.000 0.000 0.241 52 D C -1.789 174.563 176.300 0.087 0.000 1.241 52 D CA -0.068 54.013 54.000 0.135 0.000 0.788 52 D CB 2.355 43.210 40.800 0.092 0.000 1.413 52 D HN 0.686 nan 8.370 nan 0.000 0.429 53 V N 2.030 122.016 119.914 0.120 0.000 2.663 53 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 53 V C -0.855 175.286 176.094 0.079 0.000 1.085 53 V CA -0.940 61.381 62.300 0.036 0.000 0.916 53 V CB 1.762 33.512 31.823 -0.121 0.000 1.039 53 V HN 0.818 nan 8.190 nan 0.000 0.453 54 D N 3.555 123.983 120.400 0.046 0.000 2.911 54 D HA -0.231 4.409 4.640 -0.000 0.000 0.227 54 D C 1.294 177.628 176.300 0.057 0.000 1.164 54 D CA 1.857 55.884 54.000 0.045 0.000 0.782 54 D CB -1.005 39.820 40.800 0.042 0.000 1.094 54 D HN 1.552 nan 8.370 nan 0.000 0.425 55 G N -0.130 108.709 108.800 0.065 0.000 2.308 55 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.221 55 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.221 55 G C 0.243 175.189 174.900 0.076 0.000 1.032 55 G CA 0.221 45.356 45.100 0.058 0.000 0.623 55 G HN 0.405 nan 8.290 nan 0.000 0.506 56 K N 3.029 123.501 120.400 0.120 0.000 2.382 56 K HA 0.345 4.665 4.320 -0.000 0.000 0.286 56 K C -2.413 174.303 176.600 0.194 0.000 1.062 56 K CA -0.710 55.662 56.287 0.142 0.000 1.000 56 K CB 1.006 33.680 32.500 0.290 0.000 0.954 56 K HN 0.265 nan 8.250 nan 0.000 0.470 57 P HA 0.038 nan 4.420 nan 0.000 0.286 57 P C -1.117 176.158 177.300 -0.041 0.000 1.321 57 P CA 0.045 63.179 63.100 0.057 0.000 0.790 57 P CB 0.410 32.116 31.700 0.009 0.000 0.897 58 Y N 2.793 123.095 120.300 0.004 0.000 2.698 58 Y HA 0.579 5.129 4.550 -0.000 0.000 0.349 58 Y C 0.765 176.662 175.900 -0.004 0.000 1.242 58 Y CA -0.828 57.268 58.100 -0.007 0.000 1.341 58 Y CB 0.776 39.227 38.460 -0.014 0.000 1.558 58 Y HN 0.118 nan 8.280 nan 0.000 0.649 59 L N 1.487 122.819 121.223 0.181 0.000 2.528 59 L HA 0.405 4.745 4.340 -0.000 0.000 0.267 59 L C -0.919 175.974 176.870 0.037 0.000 0.961 59 L CA -0.837 54.055 54.840 0.087 0.000 0.866 59 L CB 1.701 43.751 42.059 -0.016 0.000 1.248 59 L HN 0.359 nan 8.230 nan 0.000 0.404 60 R N 2.602 123.097 120.500 -0.009 0.000 2.272 60 R HA 0.292 4.632 4.340 -0.000 0.000 0.334 60 R C -0.690 175.404 176.300 -0.343 0.000 1.117 60 R CA -0.368 55.590 56.100 -0.238 0.000 0.966 60 R CB 1.152 31.233 30.300 -0.364 0.000 1.049 60 R HN 0.283 nan 8.270 nan 0.000 0.477 61 V N 6.516 126.283 119.914 -0.246 0.000 2.322 61 V HA 0.098 4.218 4.120 -0.000 0.000 0.258 61 V C -0.296 175.705 176.094 -0.155 0.000 1.074 61 V CA -0.592 61.633 62.300 -0.125 0.000 0.909 61 V CB -0.060 31.738 31.823 -0.042 0.000 1.090 61 V HN 0.463 nan 8.190 nan 0.000 0.486 62 Y N 5.080 125.450 120.300 0.117 0.000 2.537 62 Y HA 0.218 4.768 4.550 -0.000 0.000 0.339 62 Y C 0.449 176.425 175.900 0.127 0.000 1.066 62 Y CA -0.629 57.538 58.100 0.113 0.000 1.357 62 Y CB 0.135 38.651 38.460 0.093 0.000 1.175 62 Y HN 0.326 nan 8.280 nan 0.000 0.525 63 L N 3.912 125.315 121.223 0.299 0.000 2.453 63 L HA 0.327 4.667 4.340 -0.000 0.000 0.261 63 L C 0.162 177.221 176.870 0.315 0.000 1.179 63 L CA -0.677 54.307 54.840 0.239 0.000 0.813 63 L CB 0.693 42.907 42.059 0.257 0.000 1.110 63 L HN 0.550 nan 8.230 nan 0.000 0.466 64 K N 1.334 121.779 120.400 0.074 0.000 2.397 64 K HA 0.540 4.860 4.320 -0.000 0.000 0.253 64 K C -1.685 174.910 176.600 -0.008 0.000 0.932 64 K CA -0.475 55.912 56.287 0.165 0.000 0.795 64 K CB 1.409 33.973 32.500 0.107 0.000 1.159 64 K HN 0.319 nan 8.250 nan 0.000 0.424 65 Y N 0.037 120.396 120.300 0.099 0.000 2.634 65 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 65 Y C 0.819 176.757 175.900 0.063 0.000 1.058 65 Y CA -0.955 57.205 58.100 0.101 0.000 1.081 65 Y CB 1.283 39.828 38.460 0.142 0.000 1.295 65 Y HN 0.702 nan 8.280 nan 0.000 0.487 66 G N 0.829 109.759 108.800 0.217 0.000 2.621 66 G HA2 0.497 4.457 3.960 -0.000 0.000 0.271 66 G HA3 0.497 4.457 3.960 -0.000 0.000 0.271 66 G C -2.642 172.309 174.900 0.085 0.000 1.236 66 G CA -1.352 43.823 45.100 0.124 0.000 0.958 66 G HN 0.389 nan 8.290 nan 0.000 0.512 67 P HA 0.255 nan 4.420 nan 0.000 0.279 67 P C 0.169 177.461 177.300 -0.014 0.000 1.252 67 P CA -0.703 62.404 63.100 0.011 0.000 0.811 67 P CB 1.526 33.235 31.700 0.015 0.000 1.035 68 R N 1.208 121.682 120.500 -0.043 0.000 3.160 68 R HA 0.022 4.362 4.340 -0.000 0.000 0.289 68 R C 0.298 176.580 176.300 -0.030 0.000 1.014 68 R CA 0.932 56.996 56.100 -0.059 0.000 1.188 68 R CB 0.235 30.499 30.300 -0.060 0.000 1.177 68 R HN 0.542 nan 8.270 nan 0.000 0.523 69 R N -1.144 119.339 120.500 -0.029 0.000 2.747 69 R HA 0.202 4.542 4.340 -0.000 0.000 0.272 69 R C -0.882 175.413 176.300 -0.009 0.000 1.032 69 R CA -0.843 55.251 56.100 -0.010 0.000 0.896 69 R CB 1.238 31.539 30.300 0.001 0.000 1.253 69 R HN 0.498 nan 8.270 nan 0.000 0.461 70 Q N 0.111 119.910 119.800 -0.000 0.000 2.204 70 Q HA 0.423 4.763 4.340 -0.000 0.000 0.175 70 Q C 0.472 176.474 176.000 0.003 0.000 1.020 70 Q CA 0.212 56.015 55.803 0.000 0.000 1.078 70 Q CB 0.505 29.245 28.738 0.003 0.000 1.228 70 Q HN 0.805 nan 8.270 nan 0.000 0.550 71 G N 0.813 109.616 108.800 0.004 0.000 2.774 71 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.279 71 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.279 71 G C -2.328 172.576 174.900 0.007 0.000 1.372 71 G CA -0.740 44.365 45.100 0.007 0.000 0.913 71 G HN 0.414 nan 8.290 nan 0.000 0.562 72 P HA 0.310 nan 4.420 nan 0.000 0.267 72 P C 0.100 177.409 177.300 0.014 0.000 1.200 72 P CA 1.207 64.313 63.100 0.011 0.000 0.772 72 P CB 0.413 32.121 31.700 0.014 0.000 0.855 73 D N 2.237 122.645 120.400 0.014 0.000 3.187 73 D HA -0.097 4.543 4.640 -0.000 0.000 0.244 73 D C -1.639 174.664 176.300 0.006 0.000 1.114 73 D CA -0.053 53.958 54.000 0.019 0.000 0.920 73 D CB -0.540 40.281 40.800 0.035 0.000 0.970 73 D HN 0.268 nan 8.370 nan 0.000 0.418 74 P HA 0.003 nan 4.420 nan 0.000 0.258 74 P C 0.093 177.345 177.300 -0.079 0.000 1.403 74 P CA 0.024 63.102 63.100 -0.036 0.000 0.826 74 P CB -0.052 31.625 31.700 -0.038 0.000 1.414 75 R N 2.359 122.814 120.500 -0.074 0.000 2.347 75 R HA 0.232 4.572 4.340 -0.000 0.000 0.304 75 R C -1.801 174.411 176.300 -0.147 0.000 1.072 75 R CA -1.698 54.289 56.100 -0.189 0.000 0.980 75 R CB -0.110 30.172 30.300 -0.030 0.000 0.986 75 R HN 0.222 nan 8.270 nan 0.000 0.448 76 P HA -0.101 nan 4.420 nan 0.000 0.270 76 P C -0.510 176.833 177.300 0.072 0.000 1.227 76 P CA -0.006 63.042 63.100 -0.087 0.000 0.788 76 P CB 0.720 32.350 31.700 -0.117 0.000 0.926 77 E N 0.516 120.770 120.200 0.088 0.000 2.620 77 E HA 0.087 4.437 4.350 -0.000 0.000 0.255 77 E C -0.294 176.365 176.600 0.097 0.000 1.346 77 E CA -0.384 56.067 56.400 0.084 0.000 1.013 77 E CB 0.487 30.230 29.700 0.071 0.000 1.131 77 E HN 0.384 nan 8.360 nan 0.000 0.608 78 Q N -0.148 119.598 119.800 -0.090 0.000 2.394 78 Q HA 0.238 4.578 4.340 -0.000 0.000 0.273 78 Q C 0.553 176.460 176.000 -0.155 0.000 1.089 78 Q CA -0.694 55.045 55.803 -0.107 0.000 0.812 78 Q CB 2.294 30.942 28.738 -0.150 0.000 1.353 78 Q HN 0.411 nan 8.270 nan 0.000 0.438 79 V N 1.141 121.037 119.914 -0.029 0.000 2.626 79 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 79 V C 0.756 177.020 176.094 0.283 0.000 1.067 79 V CA 1.372 63.758 62.300 0.144 0.000 1.081 79 V CB -0.061 31.839 31.823 0.129 0.000 0.686 79 V HN 0.616 nan 8.190 nan 0.000 0.468 80 I N -0.270 120.327 120.570 0.046 0.000 2.412 80 I HA 0.275 4.445 4.170 -0.000 0.000 0.279 80 I C 1.038 177.098 176.117 -0.095 0.000 1.063 80 I CA -0.325 60.958 61.300 -0.028 0.000 1.193 80 I CB 1.040 38.936 38.000 -0.173 0.000 1.370 80 I HN 0.184 nan 8.210 nan 0.000 0.479 81 H N 3.220 122.253 119.070 -0.061 0.000 2.326 81 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 81 H C 0.517 175.666 175.328 -0.297 0.000 1.081 81 H CA 1.430 57.426 56.048 -0.087 0.000 1.334 81 H CB 0.050 29.874 29.762 0.104 0.000 1.385 81 H HN 0.639 nan 8.280 nan 0.000 0.504 82 H N -1.676 116.999 119.070 -0.659 0.000 2.974 82 H HA 0.419 4.975 4.556 -0.000 0.000 0.366 82 H C -1.487 173.378 175.328 -0.772 0.000 1.155 82 H CA -1.008 54.535 56.048 -0.842 0.000 1.186 82 H CB 1.839 30.802 29.762 -1.332 0.000 1.799 82 H HN 0.163 nan 8.280 nan 0.000 0.541 83 I N 4.962 125.227 120.570 -0.508 0.000 2.719 83 I HA 0.273 4.443 4.170 -0.000 0.000 0.275 83 I C -0.852 175.003 176.117 -0.436 0.000 1.228 83 I CA -0.589 60.485 61.300 -0.377 0.000 1.035 83 I CB 0.181 37.993 38.000 -0.312 0.000 1.286 83 I HN 0.659 nan 8.210 nan 0.000 0.531 84 R N 4.408 124.601 120.500 -0.512 0.000 2.726 84 R HA 0.386 4.726 4.340 -0.000 0.000 0.272 84 R C -0.436 175.766 176.300 -0.163 0.000 1.097 84 R CA -0.123 55.766 56.100 -0.351 0.000 1.198 84 R CB 0.635 30.794 30.300 -0.235 0.000 1.114 84 R HN 0.484 nan 8.270 nan 0.000 0.550 85 R N 4.202 124.630 120.500 -0.120 0.000 2.388 85 R HA 0.270 4.610 4.340 -0.000 0.000 0.314 85 R C -0.025 176.246 176.300 -0.048 0.000 0.959 85 R CA -0.626 55.429 56.100 -0.075 0.000 0.851 85 R CB 0.277 30.532 30.300 -0.075 0.000 1.168 85 R HN 0.659 nan 8.270 nan 0.000 0.472 86 I N 0.919 121.472 120.570 -0.028 0.000 5.825 86 I HA 0.026 4.196 4.170 -0.000 0.000 0.130 86 I C 0.943 177.035 176.117 -0.042 0.000 1.093 86 I CA 0.071 61.358 61.300 -0.023 0.000 1.332 86 I CB -1.088 36.907 38.000 -0.008 0.000 1.366 86 I HN 0.579 nan 8.210 nan 0.000 0.614 87 S N 2.028 117.692 115.700 -0.060 0.000 3.545 87 S HA -0.144 4.326 4.470 -0.000 0.000 0.421 87 S C -0.002 174.554 174.600 -0.074 0.000 1.160 87 S CA 0.532 58.672 58.200 -0.100 0.000 1.002 87 S CB -0.525 62.586 63.200 -0.148 0.000 0.703 87 S HN 0.359 nan 8.310 nan 0.000 0.505 88 K N 5.281 125.636 120.400 -0.074 0.000 2.258 88 K HA 0.445 4.765 4.320 -0.000 0.000 0.236 88 K C -1.510 175.056 176.600 -0.056 0.000 1.008 88 K CA -2.344 53.910 56.287 -0.055 0.000 0.869 88 K CB 1.068 33.541 32.500 -0.045 0.000 1.171 88 K HN 0.328 nan 8.250 nan 0.000 0.447 89 P HA -0.127 nan 4.420 nan 0.000 0.220 89 P C 0.765 178.046 177.300 -0.032 0.000 1.148 89 P CA 1.252 64.330 63.100 -0.037 0.000 0.803 89 P CB 0.188 31.869 31.700 -0.031 0.000 0.782 90 G N -0.949 107.832 108.800 -0.032 0.000 3.141 90 G HA2 0.013 3.973 3.960 -0.000 0.000 0.218 90 G HA3 0.013 3.973 3.960 -0.000 0.000 0.218 90 G C 0.831 175.715 174.900 -0.027 0.000 1.170 90 G CA -0.238 44.847 45.100 -0.025 0.000 0.769 90 G HN 0.236 nan 8.290 nan 0.000 0.546 91 R N 0.562 121.037 120.500 -0.042 0.000 2.986 91 R HA 0.060 4.400 4.340 -0.000 0.000 0.193 91 R C -0.442 175.800 176.300 -0.097 0.000 1.533 91 R CA -0.654 55.416 56.100 -0.051 0.000 1.112 91 R CB 0.053 30.329 30.300 -0.041 0.000 1.546 91 R HN 0.080 nan 8.270 nan 0.000 0.605 92 R N 0.618 121.040 120.500 -0.130 0.000 2.758 92 R HA 0.120 4.460 4.340 -0.000 0.000 0.263 92 R C -0.074 175.988 176.300 -0.396 0.000 1.010 92 R CA -0.091 55.833 56.100 -0.294 0.000 1.114 92 R CB 0.369 30.454 30.300 -0.357 0.000 0.985 92 R HN 0.103 nan 8.270 nan 0.000 0.439 93 V N 3.352 122.947 119.914 -0.532 0.000 2.419 93 V HA 0.246 4.366 4.120 -0.000 0.000 0.287 93 V C -1.071 174.751 176.094 -0.453 0.000 1.017 93 V CA -0.763 61.311 62.300 -0.377 0.000 0.844 93 V CB 0.611 32.329 31.823 -0.175 0.000 1.011 93 V HN 0.505 nan 8.190 nan 0.000 0.429 94 Y N 3.633 123.942 120.300 0.014 0.000 2.387 94 Y HA 0.779 5.329 4.550 -0.000 0.000 0.330 94 Y C 0.253 176.163 175.900 0.016 0.000 1.133 94 Y CA -1.115 56.994 58.100 0.015 0.000 1.152 94 Y CB 2.096 40.561 38.460 0.010 0.000 1.215 94 Y HN 0.501 nan 8.280 nan 0.000 0.466 95 V N -0.693 119.324 119.914 0.172 0.000 2.851 95 V HA 0.948 5.068 4.120 -0.000 0.000 0.307 95 V C -0.067 176.078 176.094 0.085 0.000 1.129 95 V CA -1.014 61.346 62.300 0.101 0.000 0.932 95 V CB 1.348 33.210 31.823 0.065 0.000 1.024 95 V HN 0.945 nan 8.190 nan 0.000 0.426 96 G N 1.055 109.892 108.800 0.062 0.000 2.572 96 G HA2 0.418 4.378 3.960 -0.000 0.000 0.261 96 G HA3 0.418 4.378 3.960 -0.000 0.000 0.261 96 G C 0.871 175.795 174.900 0.040 0.000 1.197 96 G CA 0.094 45.222 45.100 0.046 0.000 0.870 96 G HN 1.538 nan 8.290 nan 0.000 0.548 97 V N 0.590 120.524 119.914 0.033 0.000 2.317 97 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 97 V C 2.479 178.589 176.094 0.026 0.000 1.065 97 V CA 2.528 64.845 62.300 0.030 0.000 1.049 97 V CB -0.442 31.396 31.823 0.024 0.000 0.651 97 V HN 0.768 nan 8.190 nan 0.000 0.450 98 K N -0.461 119.953 120.400 0.023 0.000 2.555 98 K HA -0.038 4.282 4.320 -0.000 0.000 0.193 98 K C 1.441 178.053 176.600 0.021 0.000 1.032 98 K CA 1.047 57.346 56.287 0.019 0.000 1.004 98 K CB -0.023 32.486 32.500 0.016 0.000 0.804 98 K HN 0.661 nan 8.250 nan 0.000 0.496 99 E N 0.248 120.464 120.200 0.026 0.000 2.485 99 E HA 0.139 4.489 4.350 -0.000 0.000 0.213 99 E C -0.124 176.493 176.600 0.028 0.000 0.923 99 E CA -0.245 56.171 56.400 0.027 0.000 1.054 99 E CB 0.510 30.229 29.700 0.032 0.000 1.077 99 E HN 0.151 nan 8.360 nan 0.000 0.509 100 I N 4.187 124.776 120.570 0.032 0.000 2.919 100 I HA -0.061 4.109 4.170 -0.000 0.000 0.299 100 I C -2.068 174.066 176.117 0.028 0.000 1.221 100 I CA -1.048 60.272 61.300 0.034 0.000 1.424 100 I CB -0.207 37.814 38.000 0.036 0.000 1.358 100 I HN -0.153 nan 8.210 nan 0.000 0.551 101 P HA 0.272 nan 4.420 nan 0.000 0.274 101 P C -0.929 176.383 177.300 0.020 0.000 1.256 101 P CA -0.549 62.565 63.100 0.023 0.000 0.795 101 P CB 0.574 32.291 31.700 0.028 0.000 1.038 102 R N 0.338 120.841 120.500 0.006 0.000 2.272 102 R HA 0.379 4.719 4.340 -0.000 0.000 0.323 102 R C -1.068 175.216 176.300 -0.025 0.000 1.002 102 R CA -0.568 55.529 56.100 -0.006 0.000 0.900 102 R CB 0.542 30.832 30.300 -0.017 0.000 1.151 102 R HN 0.182 nan 8.270 nan 0.000 0.507 103 V N 4.253 124.160 119.914 -0.013 0.000 2.455 103 V HA 0.136 4.256 4.120 -0.000 0.000 0.273 103 V C 0.786 176.789 176.094 -0.150 0.000 1.045 103 V CA -0.351 61.919 62.300 -0.050 0.000 0.976 103 V CB 0.842 32.698 31.823 0.054 0.000 0.993 103 V HN 0.745 nan 8.190 nan 0.000 0.475 104 R N 3.950 124.276 120.500 -0.290 0.000 3.423 104 R HA -0.166 4.174 4.340 -0.000 0.000 0.271 104 R C 1.101 177.281 176.300 -0.200 0.000 1.093 104 R CA 0.590 56.474 56.100 -0.359 0.000 0.730 104 R CB -1.573 28.457 30.300 -0.450 0.000 1.190 104 R HN 0.734 nan 8.270 nan 0.000 0.437 105 R N -2.351 118.062 120.500 -0.146 0.000 4.004 105 R HA -0.282 4.058 4.340 -0.000 0.000 0.338 105 R C 1.176 177.435 176.300 -0.069 0.000 1.238 105 R CA 2.280 58.323 56.100 -0.094 0.000 1.029 105 R CB -1.701 28.544 30.300 -0.093 0.000 1.451 105 R HN 1.076 nan 8.270 nan 0.000 0.566 106 G N -2.271 106.489 108.800 -0.067 0.000 3.382 106 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 106 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 106 G C 0.919 175.805 174.900 -0.024 0.000 1.025 106 G CA 0.119 45.197 45.100 -0.037 0.000 0.869 106 G HN 0.146 nan 8.290 nan 0.000 0.458 107 L N 1.617 122.812 121.223 -0.048 0.000 2.005 107 L HA 0.275 4.615 4.340 -0.000 0.000 0.207 107 L C 2.091 178.999 176.870 0.065 0.000 1.072 107 L CA 1.254 56.084 54.840 -0.016 0.000 0.744 107 L CB -0.764 41.256 42.059 -0.064 0.000 0.895 107 L HN 0.330 nan 8.230 nan 0.000 0.433 108 G N -0.395 108.430 108.800 0.041 0.000 2.527 108 G HA2 0.360 4.320 3.960 -0.000 0.000 0.248 108 G HA3 0.360 4.320 3.960 -0.000 0.000 0.248 108 G C -0.490 174.527 174.900 0.194 0.000 1.231 108 G CA -0.399 44.815 45.100 0.191 0.000 0.838 108 G HN 0.058 nan 8.290 nan 0.000 0.570 109 I N 0.185 120.921 120.570 0.277 0.000 3.223 109 I HA 0.659 4.829 4.170 -0.000 0.000 0.317 109 I C 0.206 176.415 176.117 0.153 0.000 1.050 109 I CA -1.024 60.404 61.300 0.213 0.000 1.069 109 I CB 1.896 40.073 38.000 0.294 0.000 1.406 109 I HN 0.555 nan 8.210 nan 0.000 0.596 110 A N 5.280 128.167 122.820 0.111 0.000 2.686 110 A HA 0.420 4.740 4.320 -0.000 0.000 0.299 110 A C -0.708 176.913 177.584 0.061 0.000 1.151 110 A CA -0.476 51.610 52.037 0.082 0.000 0.851 110 A CB -0.133 18.912 19.000 0.076 0.000 1.448 110 A HN 0.511 nan 8.150 nan 0.000 0.404 111 I N 2.042 122.637 120.570 0.042 0.000 2.754 111 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 111 I C -0.021 176.114 176.117 0.030 0.000 1.166 111 I CA 0.026 61.340 61.300 0.023 0.000 1.417 111 I CB 1.043 39.032 38.000 -0.018 0.000 1.382 111 I HN 0.687 nan 8.210 nan 0.000 0.588 112 L N 2.883 124.130 121.223 0.039 0.000 2.643 112 L HA 0.473 4.813 4.340 -0.000 0.000 0.256 112 L C -0.804 176.122 176.870 0.093 0.000 0.931 112 L CA -0.467 54.414 54.840 0.068 0.000 0.895 112 L CB 1.671 43.769 42.059 0.065 0.000 1.430 112 L HN 0.418 nan 8.230 nan 0.000 0.419 113 S N 0.978 116.766 115.700 0.147 0.000 2.480 113 S HA 0.890 5.360 4.470 -0.000 0.000 0.286 113 S C 0.000 174.686 174.600 0.143 0.000 1.180 113 S CA 0.506 58.815 58.200 0.181 0.000 1.075 113 S CB 0.444 63.831 63.200 0.311 0.000 0.996 113 S HN 1.257 nan 8.310 nan 0.000 0.487 114 T N 0.657 115.279 114.554 0.113 0.000 2.888 114 T HA 0.458 4.808 4.350 -0.000 0.000 0.288 114 T C 0.997 175.739 174.700 0.070 0.000 1.063 114 T CA -0.152 61.998 62.100 0.084 0.000 1.010 114 T CB 0.930 69.838 68.868 0.066 0.000 1.214 114 T HN 0.628 nan 8.240 nan 0.000 0.533 115 S N -0.899 114.829 115.700 0.047 0.000 2.660 115 S HA 0.142 4.612 4.470 -0.000 0.000 0.228 115 S C 0.673 175.294 174.600 0.035 0.000 0.966 115 S CA -0.010 58.211 58.200 0.034 0.000 0.940 115 S CB -0.640 62.570 63.200 0.016 0.000 0.773 115 S HN 0.707 nan 8.310 nan 0.000 0.535 116 K N 1.488 121.914 120.400 0.043 0.000 3.202 116 K HA 0.440 4.760 4.320 -0.000 0.000 0.206 116 K C 0.516 177.145 176.600 0.048 0.000 1.142 116 K CA 0.017 56.328 56.287 0.039 0.000 0.979 116 K CB 0.604 33.123 32.500 0.033 0.000 0.863 116 K HN 0.433 nan 8.250 nan 0.000 0.479 117 G N 0.234 109.070 108.800 0.060 0.000 2.860 117 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.553 117 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.553 117 G C -0.301 174.643 174.900 0.073 0.000 1.439 117 G CA -0.859 44.283 45.100 0.070 0.000 0.879 117 G HN 0.074 nan 8.290 nan 0.000 0.545 118 V N 1.381 121.332 119.914 0.062 0.000 2.446 118 V HA 0.457 4.577 4.120 -0.000 0.000 0.276 118 V C 1.161 177.270 176.094 0.025 0.000 1.030 118 V CA 0.558 62.877 62.300 0.032 0.000 1.033 118 V CB -0.191 31.601 31.823 -0.052 0.000 0.993 118 V HN 0.683 nan 8.190 nan 0.000 0.477 119 L N 3.952 125.196 121.223 0.035 0.000 2.183 119 L HA 0.806 5.146 4.340 -0.000 0.000 0.253 119 L C 0.391 177.285 176.870 0.039 0.000 1.048 119 L CA -0.824 54.038 54.840 0.036 0.000 0.890 119 L CB 2.240 44.324 42.059 0.041 0.000 1.476 119 L HN 0.623 nan 8.230 nan 0.000 0.455 120 T N -4.346 110.235 114.554 0.045 0.000 2.922 120 T HA 0.164 4.514 4.350 -0.000 0.000 0.281 120 T C 0.620 175.351 174.700 0.051 0.000 1.005 120 T CA -0.266 61.867 62.100 0.054 0.000 0.982 120 T CB 1.278 70.186 68.868 0.067 0.000 1.158 120 T HN 0.770 nan 8.240 nan 0.000 0.566 121 D N 0.077 120.511 120.400 0.057 0.000 2.311 121 D HA -0.162 4.478 4.640 -0.000 0.000 0.212 121 D C 1.510 177.833 176.300 0.040 0.000 0.972 121 D CA 0.893 54.922 54.000 0.049 0.000 0.887 121 D CB 0.058 40.889 40.800 0.052 0.000 0.915 121 D HN 0.616 nan 8.370 nan 0.000 0.497 122 R N 0.422 120.946 120.500 0.039 0.000 2.084 122 R HA 0.113 4.453 4.340 -0.000 0.000 0.209 122 R C 2.494 178.811 176.300 0.028 0.000 1.173 122 R CA 0.393 56.511 56.100 0.030 0.000 1.053 122 R CB -0.158 30.159 30.300 0.028 0.000 0.948 122 R HN 0.166 nan 8.270 nan 0.000 0.460 123 E N 1.833 122.051 120.200 0.031 0.000 2.049 123 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 123 E C 2.139 178.757 176.600 0.030 0.000 1.007 123 E CA 1.464 57.881 56.400 0.029 0.000 0.809 123 E CB -0.273 29.446 29.700 0.032 0.000 0.749 123 E HN 0.333 nan 8.360 nan 0.000 0.450 124 A N 1.886 124.727 122.820 0.035 0.000 1.873 124 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 124 A C 2.187 179.790 177.584 0.032 0.000 1.193 124 A CA 1.916 53.975 52.037 0.037 0.000 0.629 124 A CB -0.661 18.365 19.000 0.043 0.000 0.826 124 A HN 0.138 nan 8.150 nan 0.000 0.447 125 R N -0.174 120.345 120.500 0.031 0.000 2.113 125 R HA -0.226 4.114 4.340 -0.000 0.000 0.231 125 R C 2.394 178.707 176.300 0.022 0.000 1.129 125 R CA 2.224 58.339 56.100 0.026 0.000 0.915 125 R CB -0.429 29.885 30.300 0.023 0.000 0.837 125 R HN 0.568 nan 8.270 nan 0.000 0.430 126 K N 0.268 120.680 120.400 0.020 0.000 2.052 126 K HA -0.208 4.112 4.320 -0.000 0.000 0.215 126 K C 2.025 178.635 176.600 0.017 0.000 1.053 126 K CA 1.831 58.129 56.287 0.017 0.000 0.934 126 K CB -0.329 32.182 32.500 0.017 0.000 0.717 126 K HN 0.257 nan 8.250 nan 0.000 0.450 127 L N 0.786 122.021 121.223 0.020 0.000 2.353 127 L HA -0.068 4.272 4.340 -0.000 0.000 0.220 127 L C 0.843 177.725 176.870 0.019 0.000 1.133 127 L CA 2.160 57.012 54.840 0.020 0.000 0.798 127 L CB -1.446 40.627 42.059 0.023 0.000 0.922 127 L HN 0.715 nan 8.230 nan 0.000 0.445 128 G N -0.048 108.764 108.800 0.020 0.000 2.291 128 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.271 128 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.271 128 G C 0.037 174.950 174.900 0.021 0.000 1.099 128 G CA 0.458 45.569 45.100 0.018 0.000 0.919 128 G HN 0.610 nan 8.290 nan 0.000 0.496 129 V N -3.147 116.782 119.914 0.025 0.000 3.084 129 V HA 1.120 5.240 4.120 -0.000 0.000 0.311 129 V C 0.621 176.736 176.094 0.036 0.000 1.311 129 V CA -0.289 62.028 62.300 0.029 0.000 1.062 129 V CB 1.643 33.485 31.823 0.032 0.000 1.113 129 V HN 1.863 nan 8.190 nan 0.000 0.468 130 G N -2.484 106.342 108.800 0.043 0.000 2.623 130 G HA2 0.881 4.841 3.960 -0.000 0.000 0.290 130 G HA3 0.881 4.841 3.960 -0.000 0.000 0.290 130 G C -0.565 174.379 174.900 0.075 0.000 1.437 130 G CA 0.152 45.286 45.100 0.057 0.000 0.798 130 G HN 1.881 nan 8.290 nan 0.000 0.488 131 G N -1.233 107.630 108.800 0.105 0.000 2.435 131 G HA2 0.454 4.414 3.960 -0.000 0.000 0.296 131 G HA3 0.454 4.414 3.960 -0.000 0.000 0.296 131 G C -1.245 173.783 174.900 0.214 0.000 1.240 131 G CA -0.408 44.783 45.100 0.153 0.000 0.872 131 G HN 0.706 nan 8.290 nan 0.000 0.480 132 E N 0.802 121.153 120.200 0.253 0.000 1.985 132 E HA 0.167 4.517 4.350 -0.000 0.000 0.268 132 E C 0.252 176.891 176.600 0.065 0.000 1.219 132 E CA -0.380 56.111 56.400 0.152 0.000 0.942 132 E CB 0.058 29.857 29.700 0.165 0.000 1.045 132 E HN 0.423 nan 8.360 nan 0.000 0.413 133 L N 6.695 127.931 121.223 0.021 0.000 2.698 133 L HA -0.097 4.243 4.340 -0.000 0.000 0.272 133 L C 0.805 177.680 176.870 0.008 0.000 1.154 133 L CA -0.394 54.459 54.840 0.021 0.000 0.964 133 L CB 0.257 42.320 42.059 0.007 0.000 1.272 133 L HN 0.753 nan 8.230 nan 0.000 0.483 134 I N 4.334 124.927 120.570 0.038 0.000 2.400 134 I HA -0.042 4.128 4.170 -0.000 0.000 0.248 134 I C 0.984 177.108 176.117 0.012 0.000 1.109 134 I CA 0.918 62.242 61.300 0.041 0.000 1.425 134 I CB -0.932 37.115 38.000 0.078 0.000 1.094 134 I HN 0.822 nan 8.210 nan 0.000 0.425 135 C N -0.505 118.801 119.300 0.011 0.000 3.037 135 C HA 0.537 4.997 4.460 -0.000 0.000 0.335 135 C C -0.956 174.051 174.990 0.028 0.000 1.333 135 C CA -1.166 57.854 59.018 0.003 0.000 1.211 135 C CB 1.203 28.923 27.740 -0.033 0.000 1.377 135 C HN 0.502 nan 8.230 nan 0.000 0.451 136 E N 0.728 120.959 120.200 0.051 0.000 2.277 136 E HA 0.894 5.244 4.350 -0.000 0.000 0.266 136 E C -1.401 175.243 176.600 0.072 0.000 0.901 136 E CA -0.826 55.645 56.400 0.118 0.000 0.782 136 E CB 2.330 32.166 29.700 0.226 0.000 1.228 136 E HN 0.820 nan 8.360 nan 0.000 0.424 137 V N 1.722 121.682 119.914 0.077 0.000 3.048 137 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 137 V C -1.079 175.046 176.094 0.051 0.000 1.214 137 V CA -0.658 61.552 62.300 -0.149 0.000 0.984 137 V CB 1.601 33.137 31.823 -0.478 0.000 1.054 137 V HN 0.914 nan 8.190 nan 0.000 0.430 138 W N 0.000 121.226 121.300 -0.123 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.376 57.345 0.052 0.000 1.226 138 W CB 0.000 29.433 29.460 -0.044 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535