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 1knz_1_J DATA FIRST_RESID 2 DATA SEQUENCE GSMESTQQMA VSIINSSFEA AVVAATSALE NMGIEYDYQD IYSRVKNKFD DATA SEQUENCE FVMDDSGVKN NPIGKAITID QALNXXXXXX XXXXXXXXDT SRPAKLDEDV DATA SEQUENCE NKLRMMLSSK GIDQKMRVLN ACFSVKRIPG KSSSIIKCTK LMRDKLERGE DATA SEQUENCE VE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 S N -0.872 114.830 115.700 0.003 0.000 2.603 3 S HA 0.214 4.684 4.470 -0.000 0.000 0.232 3 S C 1.640 176.242 174.600 0.003 0.000 1.016 3 S CA -0.267 57.935 58.200 0.004 0.000 0.976 3 S CB -0.146 63.056 63.200 0.003 0.000 0.921 3 S HN 0.197 nan 8.310 nan 0.000 0.516 4 M N 1.772 121.373 119.600 0.003 0.000 2.793 4 M HA 0.142 4.622 4.480 -0.000 0.000 0.215 4 M C 0.279 176.581 176.300 0.003 0.000 1.087 4 M CA 0.868 56.170 55.300 0.002 0.000 1.033 4 M CB -0.551 32.050 32.600 0.002 0.000 1.760 4 M HN 0.405 nan 8.290 nan 0.000 0.514 5 E N -1.435 118.767 120.200 0.004 0.000 2.862 5 E HA 0.043 4.393 4.350 -0.000 0.000 0.204 5 E C 1.313 177.917 176.600 0.006 0.000 0.966 5 E CA 0.081 56.484 56.400 0.004 0.000 1.257 5 E CB 0.494 30.197 29.700 0.005 0.000 1.053 5 E HN 0.421 nan 8.360 nan 0.000 0.487 6 S N 0.253 115.956 115.700 0.006 0.000 2.374 6 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 6 S C 1.998 176.602 174.600 0.007 0.000 1.037 6 S CA 1.925 60.129 58.200 0.006 0.000 1.024 6 S CB -0.583 62.620 63.200 0.005 0.000 0.861 6 S HN 0.115 nan 8.310 nan 0.000 0.456 7 T N 1.919 116.476 114.554 0.006 0.000 2.777 7 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 7 T C 1.991 176.696 174.700 0.008 0.000 1.040 7 T CA 1.513 63.617 62.100 0.007 0.000 1.141 7 T CB -0.503 68.368 68.868 0.005 0.000 0.868 7 T HN 0.637 nan 8.240 nan 0.000 0.444 8 Q N 0.815 120.619 119.800 0.007 0.000 2.084 8 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 8 Q C 2.363 178.370 176.000 0.012 0.000 0.978 8 Q CA 1.405 57.212 55.803 0.008 0.000 0.844 8 Q CB -0.122 28.620 28.738 0.006 0.000 0.898 8 Q HN 0.601 nan 8.270 nan 0.000 0.426 9 Q N -0.211 119.596 119.800 0.012 0.000 2.050 9 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 9 Q C 2.165 178.176 176.000 0.019 0.000 0.980 9 Q CA 1.563 57.375 55.803 0.015 0.000 0.840 9 Q CB -0.260 28.486 28.738 0.014 0.000 0.898 9 Q HN 0.471 nan 8.270 nan 0.000 0.424 10 M N 0.499 120.109 119.600 0.016 0.000 2.159 10 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 10 M C 1.959 178.272 176.300 0.022 0.000 1.063 10 M CA 1.849 57.159 55.300 0.018 0.000 1.110 10 M CB -0.384 32.224 32.600 0.014 0.000 1.374 10 M HN 0.208 nan 8.290 nan 0.000 0.411 11 A N -0.427 122.405 122.820 0.019 0.000 2.015 11 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 11 A C 2.086 179.688 177.584 0.030 0.000 1.163 11 A CA 1.407 53.457 52.037 0.022 0.000 0.646 11 A CB -0.846 18.163 19.000 0.015 0.000 0.806 11 A HN 0.408 nan 8.150 nan 0.000 0.448 12 V N 0.892 120.824 119.914 0.031 0.000 2.667 12 V HA -0.170 3.950 4.120 -0.000 0.000 0.252 12 V C 2.796 178.923 176.094 0.054 0.000 1.065 12 V CA 1.984 64.309 62.300 0.040 0.000 1.083 12 V CB -0.550 31.293 31.823 0.033 0.000 0.692 12 V HN 0.807 nan 8.190 nan 0.000 0.468 13 S N -0.376 115.352 115.700 0.047 0.000 2.474 13 S HA -0.051 4.419 4.470 -0.000 0.000 0.235 13 S C 1.830 176.466 174.600 0.060 0.000 0.997 13 S CA 1.051 59.282 58.200 0.051 0.000 0.949 13 S CB -0.510 62.713 63.200 0.039 0.000 0.766 13 S HN 0.561 nan 8.310 nan 0.000 0.517 14 I N 0.203 120.810 120.570 0.062 0.000 2.286 14 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 14 I C 2.028 178.215 176.117 0.117 0.000 1.104 14 I CA 0.885 62.228 61.300 0.072 0.000 1.397 14 I CB -0.181 37.855 38.000 0.059 0.000 1.072 14 I HN 0.269 nan 8.210 nan 0.000 0.417 15 I N 0.712 121.365 120.570 0.139 0.000 2.235 15 I HA -0.219 3.951 4.170 -0.000 0.000 0.241 15 I C 2.143 178.395 176.117 0.226 0.000 1.085 15 I CA 1.362 62.812 61.300 0.250 0.000 1.378 15 I CB -0.705 37.419 38.000 0.205 0.000 1.076 15 I HN 0.164 nan 8.210 nan 0.000 0.415 16 N N 0.132 118.917 118.700 0.142 0.000 2.104 16 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 16 N C 2.021 177.596 175.510 0.107 0.000 1.024 16 N CA 1.581 54.707 53.050 0.127 0.000 0.853 16 N CB -0.509 38.039 38.487 0.102 0.000 1.008 16 N HN 0.209 nan 8.380 nan 0.000 0.424 17 S N 0.157 115.899 115.700 0.070 0.000 2.402 17 S HA 0.005 4.475 4.470 -0.000 0.000 0.229 17 S C 2.093 176.683 174.600 -0.017 0.000 1.021 17 S CA 0.699 58.917 58.200 0.029 0.000 0.974 17 S CB -0.107 63.111 63.200 0.029 0.000 0.800 17 S HN 0.308 nan 8.310 nan 0.000 0.484 18 S N 1.232 116.933 115.700 0.002 0.000 2.368 18 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 18 S C 1.526 175.973 174.600 -0.256 0.000 1.030 18 S CA 1.028 59.204 58.200 -0.041 0.000 0.999 18 S CB -0.431 62.839 63.200 0.118 0.000 0.844 18 S HN 0.616 nan 8.310 nan 0.000 0.459 19 F N 2.898 122.485 119.950 -0.605 0.000 2.126 19 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 19 F C 2.225 177.761 175.800 -0.439 0.000 1.096 19 F CA 1.437 58.911 58.000 -0.876 0.000 1.255 19 F CB -0.334 38.165 39.000 -0.835 0.000 0.997 19 F HN 0.046 nan 8.300 nan 0.000 0.479 20 E N 0.695 120.640 120.200 -0.424 0.000 2.106 20 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 20 E C 2.447 178.866 176.600 -0.301 0.000 0.984 20 E CA 1.117 57.295 56.400 -0.370 0.000 0.806 20 E CB -0.879 28.765 29.700 -0.093 0.000 0.750 20 E HN 0.504 nan 8.360 nan 0.000 0.458 21 A N 1.447 124.132 122.820 -0.225 0.000 1.902 21 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 21 A C 2.410 179.872 177.584 -0.204 0.000 1.181 21 A CA 2.036 53.978 52.037 -0.159 0.000 0.623 21 A CB -0.515 18.424 19.000 -0.101 0.000 0.818 21 A HN 0.266 nan 8.150 nan 0.000 0.443 22 A N -0.616 122.027 122.820 -0.294 0.000 1.898 22 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 22 A C 2.217 179.599 177.584 -0.337 0.000 1.181 22 A CA 1.653 53.520 52.037 -0.284 0.000 0.620 22 A CB -0.874 17.948 19.000 -0.297 0.000 0.819 22 A HN 0.369 nan 8.150 nan 0.000 0.442 23 V N -0.233 119.378 119.914 -0.505 0.000 2.295 23 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 23 V C 2.586 178.527 176.094 -0.254 0.000 1.049 23 V CA 2.055 64.082 62.300 -0.454 0.000 1.024 23 V CB -0.836 30.657 31.823 -0.551 0.000 0.648 23 V HN 0.376 nan 8.190 nan 0.000 0.447 24 V N 0.345 120.150 119.914 -0.181 0.000 2.295 24 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 24 V C 2.729 178.764 176.094 -0.098 0.000 1.049 24 V CA 2.063 64.312 62.300 -0.085 0.000 1.024 24 V CB -1.253 30.535 31.823 -0.057 0.000 0.648 24 V HN 0.558 nan 8.190 nan 0.000 0.447 25 A N 0.037 122.787 122.820 -0.117 0.000 1.883 25 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 25 A C 2.429 179.941 177.584 -0.120 0.000 1.186 25 A CA 2.407 54.385 52.037 -0.098 0.000 0.624 25 A CB -0.885 18.061 19.000 -0.091 0.000 0.822 25 A HN 0.580 nan 8.150 nan 0.000 0.444 26 A N -0.303 122.420 122.820 -0.161 0.000 1.845 26 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 26 A C 2.512 179.933 177.584 -0.271 0.000 1.195 26 A CA 2.898 54.820 52.037 -0.192 0.000 0.616 26 A CB -1.606 17.269 19.000 -0.208 0.000 0.832 26 A HN 0.813 nan 8.150 nan 0.000 0.443 27 T N -2.782 111.575 114.554 -0.328 0.000 2.720 27 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 27 T C 2.100 176.619 174.700 -0.302 0.000 1.037 27 T CA 2.089 63.874 62.100 -0.525 0.000 1.144 27 T CB -0.801 67.908 68.868 -0.266 0.000 0.864 27 T HN 0.342 nan 8.240 nan 0.000 0.444 28 S N 1.331 116.959 115.700 -0.120 0.000 2.368 28 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 28 S C 2.482 177.057 174.600 -0.042 0.000 1.030 28 S CA 1.286 59.465 58.200 -0.035 0.000 0.999 28 S CB -0.998 62.191 63.200 -0.018 0.000 0.844 28 S HN 0.752 nan 8.310 nan 0.000 0.459 29 A N 1.481 124.255 122.820 -0.076 0.000 1.883 29 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 29 A C 2.197 179.755 177.584 -0.044 0.000 1.186 29 A CA 1.593 53.597 52.037 -0.055 0.000 0.624 29 A CB -0.901 18.060 19.000 -0.065 0.000 0.822 29 A HN 0.570 nan 8.150 nan 0.000 0.444 30 L N -0.971 120.197 121.223 -0.092 0.000 2.046 30 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 30 L C 2.678 179.590 176.870 0.071 0.000 1.077 30 L CA 1.877 56.692 54.840 -0.041 0.000 0.747 30 L CB -0.535 41.435 42.059 -0.147 0.000 0.896 30 L HN 0.573 nan 8.230 nan 0.000 0.432 31 E N 0.315 120.580 120.200 0.109 0.000 2.110 31 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 31 E C 1.741 178.400 176.600 0.099 0.000 0.988 31 E CA 1.211 57.730 56.400 0.200 0.000 0.804 31 E CB 0.131 29.977 29.700 0.245 0.000 0.745 31 E HN 0.455 nan 8.360 nan 0.000 0.458 32 N N -0.130 118.603 118.700 0.056 0.000 2.459 32 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 32 N C 1.317 176.846 175.510 0.032 0.000 1.046 32 N CA 0.821 53.893 53.050 0.036 0.000 0.904 32 N CB 0.001 38.499 38.487 0.019 0.000 0.964 32 N HN 0.311 nan 8.380 nan 0.000 0.444 33 M N -1.059 118.562 119.600 0.036 0.000 2.556 33 M HA 0.136 4.615 4.480 -0.000 0.000 0.245 33 M C 1.154 177.478 176.300 0.040 0.000 1.128 33 M CA 0.384 55.702 55.300 0.031 0.000 1.069 33 M CB 0.358 32.973 32.600 0.026 0.000 1.469 33 M HN 0.242 nan 8.290 nan 0.000 0.494 34 G N 1.068 109.901 108.800 0.055 0.000 2.225 34 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 34 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 34 G C 0.104 175.043 174.900 0.064 0.000 0.988 34 G CA -0.307 44.824 45.100 0.051 0.000 0.625 34 G HN 0.333 nan 8.290 nan 0.000 0.527 35 I N 2.519 123.139 120.570 0.082 0.000 2.710 35 I HA 0.492 4.662 4.170 -0.000 0.000 0.286 35 I C 1.025 177.232 176.117 0.149 0.000 1.181 35 I CA 0.812 62.171 61.300 0.098 0.000 1.430 35 I CB 0.276 38.334 38.000 0.096 0.000 1.367 35 I HN 0.514 nan 8.210 nan 0.000 0.577 36 E N 6.706 126.958 120.200 0.087 0.000 2.343 36 E HA 0.526 4.876 4.350 -0.000 0.000 0.269 36 E C -0.922 175.733 176.600 0.093 0.000 1.047 36 E CA -0.354 56.056 56.400 0.017 0.000 0.874 36 E CB 0.967 30.653 29.700 -0.024 0.000 1.033 36 E HN 0.578 nan 8.360 nan 0.000 0.409 37 Y N -1.555 118.763 120.300 0.028 0.000 2.656 37 Y HA 0.572 5.122 4.550 -0.000 0.000 0.334 37 Y C -1.184 174.745 175.900 0.048 0.000 1.179 37 Y CA -1.876 56.242 58.100 0.031 0.000 1.050 37 Y CB 1.438 39.913 38.460 0.026 0.000 1.308 37 Y HN 0.430 nan 8.280 nan 0.000 0.456 38 D N 1.149 121.683 120.400 0.223 0.000 2.329 38 D HA 0.130 4.770 4.640 -0.000 0.000 0.232 38 D C 0.376 176.885 176.300 0.348 0.000 1.088 38 D CA -0.447 53.654 54.000 0.168 0.000 0.835 38 D CB 0.659 41.526 40.800 0.111 0.000 1.078 38 D HN 0.633 nan 8.370 nan 0.000 0.495 39 Y N 3.593 124.036 120.300 0.238 0.000 2.102 39 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 39 Y C 2.459 178.470 175.900 0.185 0.000 1.178 39 Y CA 3.308 61.574 58.100 0.276 0.000 1.146 39 Y CB -0.505 38.050 38.460 0.159 0.000 0.968 39 Y HN 0.582 nan 8.280 nan 0.000 0.504 40 Q N 0.063 119.996 119.800 0.222 0.000 2.124 40 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 40 Q C 1.854 177.926 176.000 0.119 0.000 0.977 40 Q CA 2.020 57.895 55.803 0.120 0.000 0.850 40 Q CB -1.325 27.474 28.738 0.102 0.000 0.901 40 Q HN 0.762 nan 8.270 nan 0.000 0.429 41 D N -0.417 120.050 120.400 0.111 0.000 2.084 41 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 41 D C 1.721 178.058 176.300 0.061 0.000 0.990 41 D CA 1.507 55.562 54.000 0.092 0.000 0.826 41 D CB 0.004 40.859 40.800 0.093 0.000 0.971 41 D HN 0.428 nan 8.370 nan 0.000 0.453 42 I N 0.274 120.857 120.570 0.022 0.000 2.286 42 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 42 I C 2.138 178.204 176.117 -0.086 0.000 1.115 42 I CA 1.053 62.310 61.300 -0.072 0.000 1.392 42 I CB -1.425 36.459 38.000 -0.193 0.000 1.065 42 I HN 0.249 nan 8.210 nan 0.000 0.418 43 Y N 1.563 121.705 120.300 -0.262 0.000 2.128 43 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 43 Y C 3.107 179.016 175.900 0.016 0.000 1.154 43 Y CA 2.349 60.318 58.100 -0.218 0.000 1.149 43 Y CB -0.195 38.104 38.460 -0.269 0.000 0.976 43 Y HN 0.112 nan 8.280 nan 0.000 0.505 44 S N -0.077 115.783 115.700 0.265 0.000 2.368 44 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 44 S C 2.081 176.738 174.600 0.094 0.000 1.030 44 S CA 1.527 59.845 58.200 0.197 0.000 0.999 44 S CB -0.307 62.994 63.200 0.169 0.000 0.844 44 S HN 0.555 nan 8.310 nan 0.000 0.459 45 R N 0.082 120.615 120.500 0.055 0.000 2.073 45 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 45 R C 2.315 178.636 176.300 0.034 0.000 1.134 45 R CA 1.605 57.723 56.100 0.030 0.000 0.952 45 R CB -0.702 29.601 30.300 0.004 0.000 0.850 45 R HN 0.322 nan 8.270 nan 0.000 0.433 46 V N 1.494 121.409 119.914 0.003 0.000 2.287 46 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 46 V C 2.360 178.562 176.094 0.181 0.000 1.053 46 V CA 1.903 64.215 62.300 0.020 0.000 1.027 46 V CB -0.461 31.268 31.823 -0.157 0.000 0.646 46 V HN 0.322 nan 8.190 nan 0.000 0.447 47 K N 0.019 120.539 120.400 0.201 0.000 2.057 47 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 47 K C 2.118 178.802 176.600 0.139 0.000 1.049 47 K CA 1.606 57.988 56.287 0.158 0.000 0.931 47 K CB -0.205 32.278 32.500 -0.029 0.000 0.714 47 K HN 0.456 nan 8.250 nan 0.000 0.440 48 N N 0.908 119.674 118.700 0.110 0.000 2.069 48 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 48 N C 1.762 177.350 175.510 0.129 0.000 1.031 48 N CA 1.370 54.477 53.050 0.096 0.000 0.852 48 N CB -0.117 38.405 38.487 0.058 0.000 1.018 48 N HN 0.136 nan 8.380 nan 0.000 0.423 49 K N 0.853 121.332 120.400 0.132 0.000 2.007 49 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 49 K C 1.964 178.693 176.600 0.216 0.000 1.047 49 K CA 0.851 57.224 56.287 0.144 0.000 0.937 49 K CB -0.876 31.687 32.500 0.105 0.000 0.718 49 K HN 0.043 nan 8.250 nan 0.000 0.438 50 F N 1.711 121.713 119.950 0.088 0.000 2.095 50 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 50 F C 1.497 177.330 175.800 0.055 0.000 1.104 50 F CA 2.106 60.156 58.000 0.084 0.000 1.232 50 F CB -0.357 38.723 39.000 0.133 0.000 0.987 50 F HN 0.148 nan 8.300 nan 0.000 0.475 51 D N -0.212 120.264 120.400 0.127 0.000 2.117 51 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 51 D C 2.072 178.339 176.300 -0.054 0.000 0.987 51 D CA 1.380 55.365 54.000 -0.025 0.000 0.829 51 D CB -0.740 40.081 40.800 0.034 0.000 0.961 51 D HN 0.383 nan 8.370 nan 0.000 0.460 52 F N 1.051 120.955 119.950 -0.078 0.000 2.134 52 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 52 F C 2.109 177.848 175.800 -0.102 0.000 1.097 52 F CA 1.077 59.035 58.000 -0.071 0.000 1.264 52 F CB -0.129 38.849 39.000 -0.037 0.000 1.001 52 F HN -0.205 nan 8.300 nan 0.000 0.479 53 V N 0.298 120.189 119.914 -0.039 0.000 2.283 53 V HA -0.307 3.813 4.120 -0.000 0.000 0.243 53 V C 2.865 178.792 176.094 -0.278 0.000 1.039 53 V CA 2.479 64.694 62.300 -0.141 0.000 1.016 53 V CB -1.066 30.743 31.823 -0.022 0.000 0.650 53 V HN 0.478 nan 8.190 nan 0.000 0.449 54 M N 0.255 119.629 119.600 -0.375 0.000 2.193 54 M HA 0.006 4.486 4.480 -0.000 0.000 0.265 54 M C 1.641 177.766 176.300 -0.293 0.000 1.071 54 M CA 2.394 57.465 55.300 -0.382 0.000 1.140 54 M CB -1.010 31.216 32.600 -0.624 0.000 1.369 54 M HN 0.470 nan 8.290 nan 0.000 0.423 55 D N 1.039 121.265 120.400 -0.290 0.000 2.881 55 D HA 0.403 5.043 4.640 -0.000 0.000 0.240 55 D C -0.235 175.923 176.300 -0.237 0.000 1.249 55 D CA 1.230 55.102 54.000 -0.213 0.000 0.839 55 D CB -0.892 39.812 40.800 -0.160 0.000 1.042 55 D HN 0.681 nan 8.370 nan 0.000 0.475 56 D N -0.727 119.496 120.400 -0.295 0.000 3.773 56 D HA 0.241 4.880 4.640 -0.000 0.000 0.213 56 D C 0.442 176.532 176.300 -0.350 0.000 1.452 56 D CA 0.230 54.023 54.000 -0.345 0.000 1.257 56 D CB -0.997 39.485 40.800 -0.530 0.000 1.229 56 D HN 0.245 nan 8.370 nan 0.000 0.805 57 S N -1.908 113.654 115.700 -0.230 0.000 2.518 57 S HA 0.435 4.905 4.470 -0.000 0.000 0.174 57 S C 1.775 176.298 174.600 -0.128 0.000 0.802 57 S CA 1.336 59.432 58.200 -0.174 0.000 1.700 57 S CB -0.434 62.660 63.200 -0.176 0.000 1.216 57 S HN 2.169 nan 8.310 nan 0.000 0.574 58 G N 0.966 109.686 108.800 -0.132 0.000 2.225 58 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.264 58 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.264 58 G C 0.043 174.888 174.900 -0.090 0.000 1.060 58 G CA 0.092 45.133 45.100 -0.099 0.000 0.833 58 G HN 1.346 nan 8.290 nan 0.000 0.498 59 V N -0.029 119.818 119.914 -0.112 0.000 2.622 59 V HA 0.571 4.691 4.120 -0.000 0.000 0.296 59 V C 0.943 176.979 176.094 -0.096 0.000 1.174 59 V CA 1.123 63.366 62.300 -0.096 0.000 1.391 59 V CB 0.490 32.247 31.823 -0.110 0.000 1.553 59 V HN 0.668 nan 8.190 nan 0.000 0.581 60 K N 1.016 121.370 120.400 -0.077 0.000 2.963 60 K HA -0.024 4.296 4.320 -0.000 0.000 0.194 60 K C 1.484 178.057 176.600 -0.045 0.000 2.210 60 K CA 0.742 56.993 56.287 -0.060 0.000 1.462 60 K CB -0.204 32.248 32.500 -0.081 0.000 2.492 60 K HN 0.313 nan 8.250 nan 0.000 0.563 61 N N 1.500 120.168 118.700 -0.054 0.000 2.166 61 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 61 N C 1.569 177.058 175.510 -0.035 0.000 1.019 61 N CA 1.995 55.019 53.050 -0.043 0.000 0.856 61 N CB -0.089 38.367 38.487 -0.050 0.000 0.993 61 N HN 0.269 nan 8.380 nan 0.000 0.426 62 N N 0.034 118.711 118.700 -0.038 0.000 2.135 62 N HA 0.010 4.750 4.740 -0.000 0.000 0.186 62 N C -1.034 174.463 175.510 -0.021 0.000 1.027 62 N CA 1.034 54.066 53.050 -0.030 0.000 0.849 62 N CB -0.971 37.495 38.487 -0.034 0.000 1.002 62 N HN 0.237 nan 8.380 nan 0.000 0.425 63 P HA -0.004 nan 4.420 nan 0.000 0.216 63 P C 1.928 179.223 177.300 -0.007 0.000 1.153 63 P CA 1.654 64.748 63.100 -0.010 0.000 0.848 63 P CB -0.250 31.446 31.700 -0.006 0.000 0.787 64 I N -0.223 120.341 120.570 -0.010 0.000 2.226 64 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 64 I C 2.480 178.592 176.117 -0.008 0.000 1.100 64 I CA 2.447 63.742 61.300 -0.007 0.000 1.374 64 I CB -2.153 35.841 38.000 -0.010 0.000 1.057 64 I HN 0.081 nan 8.210 nan 0.000 0.413 65 G N 0.253 109.045 108.800 -0.012 0.000 2.469 65 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 65 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 65 G C 1.861 176.755 174.900 -0.008 0.000 1.150 65 G CA 1.043 46.136 45.100 -0.012 0.000 0.763 65 G HN 0.674 nan 8.290 nan 0.000 0.561 66 K N 0.598 120.993 120.400 -0.008 0.000 2.057 66 K HA 0.124 4.444 4.320 -0.000 0.000 0.206 66 K C 2.963 179.562 176.600 -0.003 0.000 1.050 66 K CA 0.891 57.174 56.287 -0.005 0.000 0.935 66 K CB -0.223 32.274 32.500 -0.005 0.000 0.715 66 K HN 0.263 nan 8.250 nan 0.000 0.439 67 A N 1.743 124.562 122.820 -0.002 0.000 1.902 67 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 67 A C 2.148 179.731 177.584 -0.000 0.000 1.181 67 A CA 1.296 53.333 52.037 0.001 0.000 0.623 67 A CB -0.631 18.371 19.000 0.003 0.000 0.818 67 A HN 0.172 nan 8.150 nan 0.000 0.443 68 I N -0.666 119.903 120.570 -0.002 0.000 2.226 68 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 68 I C 2.542 178.658 176.117 -0.002 0.000 1.100 68 I CA 1.695 62.994 61.300 -0.002 0.000 1.374 68 I CB -0.672 37.326 38.000 -0.004 0.000 1.057 68 I HN 0.235 nan 8.210 nan 0.000 0.413 69 T N 1.153 115.705 114.554 -0.003 0.000 2.788 69 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 69 T C 1.902 176.601 174.700 -0.002 0.000 1.044 69 T CA 1.353 63.451 62.100 -0.003 0.000 1.139 69 T CB -0.198 68.668 68.868 -0.004 0.000 0.867 69 T HN 0.251 nan 8.240 nan 0.000 0.454 70 I N 0.879 121.448 120.570 -0.001 0.000 2.252 70 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 70 I C 2.307 178.424 176.117 0.000 0.000 1.102 70 I CA 1.078 62.378 61.300 -0.000 0.000 1.385 70 I CB -0.259 37.741 38.000 0.001 0.000 1.064 70 I HN 0.121 nan 8.210 nan 0.000 0.414 71 D N 0.504 120.904 120.400 0.001 0.000 2.178 71 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 71 D C 2.230 178.531 176.300 0.000 0.000 0.980 71 D CA 1.091 55.091 54.000 0.001 0.000 0.842 71 D CB -0.117 40.683 40.800 0.001 0.000 0.948 71 D HN 0.448 nan 8.370 nan 0.000 0.472 72 Q N 0.211 120.010 119.800 -0.000 0.000 2.079 72 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 72 Q C 2.216 178.216 176.000 -0.001 0.000 0.974 72 Q CA 1.220 57.023 55.803 -0.001 0.000 0.840 72 Q CB -0.051 28.687 28.738 -0.001 0.000 0.898 72 Q HN 0.189 nan 8.270 nan 0.000 0.430 73 A N 0.902 123.722 122.820 -0.001 0.000 1.930 73 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 73 A C 2.068 179.652 177.584 0.000 0.000 1.175 73 A CA 0.979 53.016 52.037 -0.000 0.000 0.627 73 A CB -0.575 18.425 19.000 -0.000 0.000 0.815 73 A HN 0.254 nan 8.150 nan 0.000 0.443 74 L N -0.382 120.841 121.223 0.000 0.000 2.027 74 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 74 L C 2.127 178.997 176.870 0.001 0.000 1.074 74 L CA 0.642 55.482 54.840 0.001 0.000 0.745 74 L CB -1.400 40.660 42.059 0.001 0.000 0.898 74 L HN 0.653 nan 8.230 nan 0.000 0.433 91 T N -1.108 113.449 114.554 0.005 0.000 2.971 91 T HA 0.145 4.495 4.350 -0.000 0.000 0.252 91 T C 1.653 176.358 174.700 0.008 0.000 1.022 91 T CA 0.731 62.835 62.100 0.006 0.000 0.980 91 T CB -0.127 68.745 68.868 0.006 0.000 1.044 91 T HN 0.499 nan 8.240 nan 0.000 0.501 92 S N 2.802 118.507 115.700 0.008 0.000 2.359 92 S HA -0.236 4.234 4.470 -0.000 0.000 0.222 92 S C 2.044 176.651 174.600 0.011 0.000 1.038 92 S CA 1.084 59.290 58.200 0.010 0.000 1.051 92 S CB -0.452 62.754 63.200 0.010 0.000 0.944 92 S HN 0.416 nan 8.310 nan 0.000 0.433 93 R N 2.498 123.003 120.500 0.010 0.000 2.080 93 R HA -0.038 4.302 4.340 -0.000 0.000 0.236 93 R C -1.509 174.797 176.300 0.010 0.000 1.137 93 R CA 1.352 57.458 56.100 0.010 0.000 0.943 93 R CB -1.272 29.032 30.300 0.007 0.000 0.846 93 R HN 0.413 nan 8.270 nan 0.000 0.431 94 P HA 0.173 nan 4.420 nan 0.000 0.266 94 P C -1.213 176.093 177.300 0.011 0.000 1.586 94 P CA 0.635 63.740 63.100 0.008 0.000 1.088 94 P CB 1.507 33.210 31.700 0.006 0.000 1.584 95 A N 4.196 127.024 122.820 0.013 0.000 3.421 95 A HA -0.072 4.248 4.320 -0.000 0.000 0.192 95 A C 1.713 179.310 177.584 0.021 0.000 1.395 95 A CA -0.048 51.999 52.037 0.017 0.000 1.256 95 A CB -0.668 18.341 19.000 0.016 0.000 0.943 95 A HN 0.226 nan 8.150 nan 0.000 0.399 96 K N 0.931 121.344 120.400 0.021 0.000 2.025 96 K HA 0.097 4.417 4.320 -0.000 0.000 0.207 96 K C 1.828 178.442 176.600 0.024 0.000 1.049 96 K CA 1.700 58.002 56.287 0.026 0.000 0.933 96 K CB -0.581 31.933 32.500 0.024 0.000 0.714 96 K HN 0.607 nan 8.250 nan 0.000 0.438 97 L N 0.960 122.194 121.223 0.018 0.000 2.191 97 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 97 L C 2.194 179.073 176.870 0.015 0.000 1.103 97 L CA 1.161 56.010 54.840 0.015 0.000 0.769 97 L CB -0.446 41.619 42.059 0.010 0.000 0.908 97 L HN 0.158 nan 8.230 nan 0.000 0.438 98 D N 0.331 120.740 120.400 0.016 0.000 2.097 98 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 98 D C 2.055 178.366 176.300 0.020 0.000 0.984 98 D CA 1.282 55.291 54.000 0.015 0.000 0.826 98 D CB 0.159 40.968 40.800 0.015 0.000 0.973 98 D HN 0.264 nan 8.370 nan 0.000 0.460 99 E N -0.227 119.988 120.200 0.026 0.000 2.110 99 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 99 E C 1.520 178.140 176.600 0.033 0.000 0.988 99 E CA 1.079 57.499 56.400 0.033 0.000 0.804 99 E CB 0.039 29.766 29.700 0.044 0.000 0.745 99 E HN 0.411 nan 8.360 nan 0.000 0.458 100 D N 0.203 120.621 120.400 0.030 0.000 2.178 100 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 100 D C 2.051 178.362 176.300 0.019 0.000 0.974 100 D CA 0.611 54.627 54.000 0.027 0.000 0.841 100 D CB -0.088 40.726 40.800 0.023 0.000 0.953 100 D HN 0.039 nan 8.370 nan 0.000 0.478 101 V N 1.846 121.769 119.914 0.015 0.000 2.343 101 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 101 V C 2.087 178.187 176.094 0.010 0.000 1.051 101 V CA 1.439 63.745 62.300 0.010 0.000 1.036 101 V CB -0.424 31.403 31.823 0.008 0.000 0.654 101 V HN 0.135 nan 8.190 nan 0.000 0.451 102 N N 0.131 118.839 118.700 0.013 0.000 2.120 102 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 102 N C 1.841 177.356 175.510 0.008 0.000 1.024 102 N CA 1.477 54.533 53.050 0.011 0.000 0.852 102 N CB -0.331 38.165 38.487 0.014 0.000 1.003 102 N HN 0.508 nan 8.380 nan 0.000 0.424 103 K N 0.935 121.344 120.400 0.014 0.000 2.002 103 K HA -0.027 4.293 4.320 -0.000 0.000 0.209 103 K C 2.053 178.661 176.600 0.012 0.000 1.048 103 K CA 0.809 57.105 56.287 0.015 0.000 0.930 103 K CB -0.151 32.369 32.500 0.032 0.000 0.714 103 K HN 0.055 nan 8.250 nan 0.000 0.438 104 L N 0.608 121.838 121.223 0.013 0.000 2.012 104 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 104 L C 2.731 179.605 176.870 0.006 0.000 1.073 104 L CA 1.451 56.296 54.840 0.009 0.000 0.748 104 L CB -0.479 41.584 42.059 0.007 0.000 0.891 104 L HN 0.204 nan 8.230 nan 0.000 0.431 105 R N -0.362 120.141 120.500 0.005 0.000 2.096 105 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 105 R C 2.345 178.647 176.300 0.002 0.000 1.139 105 R CA 1.738 57.840 56.100 0.004 0.000 0.952 105 R CB -0.379 29.923 30.300 0.004 0.000 0.854 105 R HN 0.369 nan 8.270 nan 0.000 0.436 106 M N -0.221 119.379 119.600 -0.001 0.000 2.117 106 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 106 M C 2.398 178.697 176.300 -0.002 0.000 1.065 106 M CA 1.715 57.011 55.300 -0.006 0.000 1.114 106 M CB -0.271 32.319 32.600 -0.017 0.000 1.361 106 M HN 0.198 nan 8.290 nan 0.000 0.408 107 M N 0.143 119.745 119.600 0.005 0.000 2.086 107 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 107 M C 2.178 178.485 176.300 0.012 0.000 1.067 107 M CA 1.679 56.987 55.300 0.014 0.000 1.116 107 M CB -0.508 32.103 32.600 0.018 0.000 1.348 107 M HN 0.275 nan 8.290 nan 0.000 0.407 108 L N -1.036 120.192 121.223 0.009 0.000 2.017 108 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 108 L C 2.773 179.647 176.870 0.008 0.000 1.073 108 L CA 1.218 56.063 54.840 0.008 0.000 0.745 108 L CB -0.700 41.363 42.059 0.007 0.000 0.894 108 L HN 0.332 nan 8.230 nan 0.000 0.432 109 S N -0.087 115.616 115.700 0.005 0.000 2.365 109 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 109 S C 2.254 176.856 174.600 0.004 0.000 1.039 109 S CA 2.020 60.222 58.200 0.004 0.000 1.033 109 S CB -0.325 62.875 63.200 0.000 0.000 0.887 109 S HN 0.625 nan 8.310 nan 0.000 0.447 110 S N 0.770 116.472 115.700 0.003 0.000 2.419 110 S HA -0.025 4.445 4.470 -0.000 0.000 0.233 110 S C 1.803 176.409 174.600 0.010 0.000 1.016 110 S CA 1.433 59.635 58.200 0.003 0.000 0.974 110 S CB -0.868 62.333 63.200 0.001 0.000 0.786 110 S HN 0.739 nan 8.310 nan 0.000 0.492 111 K N 0.827 121.235 120.400 0.014 0.000 2.444 111 K HA 0.523 4.843 4.320 -0.000 0.000 0.193 111 K C 1.422 178.030 176.600 0.013 0.000 1.024 111 K CA 0.639 56.936 56.287 0.017 0.000 1.077 111 K CB -1.443 31.068 32.500 0.018 0.000 0.833 111 K HN 1.382 nan 8.250 nan 0.000 0.517 112 G N 0.044 108.851 108.800 0.010 0.000 2.141 112 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.231 112 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.231 112 G C 0.173 175.079 174.900 0.009 0.000 0.984 112 G CA 0.106 45.211 45.100 0.009 0.000 0.660 112 G HN 0.545 nan 8.290 nan 0.000 0.525 113 I N 2.938 123.514 120.570 0.010 0.000 2.395 113 I HA 0.259 4.429 4.170 -0.000 0.000 0.282 113 I C 0.513 176.636 176.117 0.010 0.000 1.107 113 I CA -0.899 60.407 61.300 0.011 0.000 1.210 113 I CB 0.237 38.243 38.000 0.011 0.000 1.456 113 I HN 0.267 nan 8.210 nan 0.000 0.504 114 D N 3.886 124.292 120.400 0.010 0.000 2.372 114 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 114 D C 1.284 177.592 176.300 0.013 0.000 1.297 114 D CA -0.331 53.675 54.000 0.010 0.000 0.958 114 D CB 0.608 41.414 40.800 0.010 0.000 1.114 114 D HN 0.576 nan 8.370 nan 0.000 0.496 115 Q N -1.106 118.701 119.800 0.013 0.000 2.112 115 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 115 Q C 2.169 178.182 176.000 0.022 0.000 0.987 115 Q CA 2.169 57.981 55.803 0.015 0.000 0.858 115 Q CB -0.943 27.804 28.738 0.014 0.000 0.905 115 Q HN 0.546 nan 8.270 nan 0.000 0.420 116 K N 1.423 121.837 120.400 0.022 0.000 2.074 116 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 116 K C 1.918 178.539 176.600 0.036 0.000 1.048 116 K CA 2.001 58.305 56.287 0.029 0.000 0.926 116 K CB -0.975 31.538 32.500 0.023 0.000 0.713 116 K HN 0.409 nan 8.250 nan 0.000 0.444 117 M N -0.311 119.306 119.600 0.029 0.000 2.077 117 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 117 M C 2.642 178.963 176.300 0.036 0.000 1.070 117 M CA 1.723 57.042 55.300 0.031 0.000 1.125 117 M CB -0.144 32.470 32.600 0.022 0.000 1.339 117 M HN 0.321 nan 8.290 nan 0.000 0.409 118 R N -0.321 120.196 120.500 0.027 0.000 2.083 118 R HA -0.125 4.214 4.340 -0.000 0.000 0.237 118 R C 2.168 178.484 176.300 0.026 0.000 1.137 118 R CA 1.499 57.613 56.100 0.022 0.000 0.951 118 R CB -0.969 29.340 30.300 0.015 0.000 0.851 118 R HN 0.238 nan 8.270 nan 0.000 0.434 119 V N 1.937 121.870 119.914 0.031 0.000 2.220 119 V HA -0.259 3.860 4.120 -0.000 0.000 0.246 119 V C 2.462 178.593 176.094 0.061 0.000 1.049 119 V CA 1.881 64.201 62.300 0.032 0.000 1.003 119 V CB -0.525 31.321 31.823 0.039 0.000 0.634 119 V HN 0.275 nan 8.190 nan 0.000 0.444 120 L N 0.344 121.635 121.223 0.113 0.000 2.042 120 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 120 L C 2.526 179.518 176.870 0.205 0.000 1.076 120 L CA 2.104 57.078 54.840 0.224 0.000 0.749 120 L CB -0.914 41.250 42.059 0.175 0.000 0.893 120 L HN 0.490 nan 8.230 nan 0.000 0.432 121 N N 0.495 119.260 118.700 0.109 0.000 2.223 121 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 121 N C 1.731 177.272 175.510 0.052 0.000 1.016 121 N CA 1.414 54.514 53.050 0.083 0.000 0.863 121 N CB 0.216 38.733 38.487 0.050 0.000 0.983 121 N HN 0.335 nan 8.380 nan 0.000 0.429 122 A N -0.193 122.639 122.820 0.020 0.000 2.021 122 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 122 A C 2.400 179.930 177.584 -0.089 0.000 1.163 122 A CA 0.532 52.555 52.037 -0.023 0.000 0.676 122 A CB -0.418 18.567 19.000 -0.025 0.000 0.818 122 A HN 0.526 nan 8.150 nan 0.000 0.453 123 C N -1.592 117.619 119.300 -0.148 0.000 2.594 123 C HA 0.436 4.896 4.460 -0.000 0.000 0.265 123 C C 0.087 174.601 174.990 -0.793 0.000 1.351 123 C CA -0.244 58.495 59.018 -0.466 0.000 1.744 123 C CB -1.675 25.710 27.740 -0.590 0.000 1.890 123 C HN 0.421 nan 8.230 nan 0.000 0.551 124 F N 0.162 120.112 119.950 0.001 0.000 2.601 124 F HA 0.438 4.965 4.527 -0.000 0.000 0.309 124 F C 0.102 175.902 175.800 0.000 0.000 1.089 124 F CA -0.565 57.436 58.000 0.001 0.000 0.940 124 F CB 1.180 40.181 39.000 0.001 0.000 1.273 124 F HN -0.154 nan 8.300 nan 0.000 0.450 125 S N 1.213 117.035 115.700 0.203 0.000 2.482 125 S HA 0.915 5.385 4.470 -0.000 0.000 0.303 125 S C -1.248 173.416 174.600 0.107 0.000 1.091 125 S CA -0.666 57.601 58.200 0.111 0.000 1.057 125 S CB 1.655 64.897 63.200 0.069 0.000 1.031 125 S HN 0.417 nan 8.310 nan 0.000 0.485 126 V N 1.520 121.475 119.914 0.068 0.000 2.735 126 V HA 0.940 5.060 4.120 -0.000 0.000 0.310 126 V C 0.230 176.339 176.094 0.026 0.000 1.061 126 V CA -0.657 61.667 62.300 0.040 0.000 0.913 126 V CB 1.412 33.248 31.823 0.022 0.000 1.005 126 V HN 1.247 nan 8.190 nan 0.000 0.428 127 K N 2.328 122.738 120.400 0.017 0.000 2.395 127 K HA 0.636 4.955 4.320 -0.000 0.000 0.247 127 K C 0.794 177.397 176.600 0.006 0.000 0.973 127 K CA -0.152 56.142 56.287 0.012 0.000 0.828 127 K CB 1.423 33.931 32.500 0.014 0.000 1.272 127 K HN 0.830 nan 8.250 nan 0.000 0.439 128 R N 0.360 120.863 120.500 0.004 0.000 2.070 128 R HA 0.083 4.423 4.340 -0.000 0.000 0.233 128 R C 0.128 176.428 176.300 0.000 0.000 1.137 128 R CA 1.383 57.484 56.100 0.001 0.000 0.945 128 R CB -0.726 29.575 30.300 0.002 0.000 0.845 128 R HN 0.803 nan 8.270 nan 0.000 0.430 129 I N 1.030 121.601 120.570 0.002 0.000 6.958 129 I HA -0.163 4.007 4.170 -0.000 0.000 0.126 129 I C -1.824 174.294 176.117 0.000 0.000 1.833 129 I CA -0.633 60.668 61.300 0.001 0.000 2.037 129 I CB -0.796 37.204 38.000 -0.000 0.000 3.572 129 I HN 0.219 nan 8.210 nan 0.000 0.169 130 P HA -0.256 nan 4.420 nan 0.000 0.239 130 P C 1.238 178.538 177.300 -0.000 0.000 0.787 130 P CA 2.100 65.200 63.100 0.000 0.000 1.114 130 P CB 0.030 31.731 31.700 0.001 0.000 0.735 131 G N -0.195 108.604 108.800 -0.000 0.000 3.397 131 G HA2 0.096 4.056 3.960 -0.000 0.000 0.248 131 G HA3 0.096 4.056 3.960 -0.000 0.000 0.248 131 G C 0.010 174.909 174.900 -0.001 0.000 1.284 131 G CA 0.152 45.252 45.100 -0.001 0.000 1.570 131 G HN 0.281 nan 8.290 nan 0.000 0.587 132 K N -0.748 119.651 120.400 -0.002 0.000 2.533 132 K HA 0.386 4.706 4.320 -0.000 0.000 0.272 132 K C -0.399 176.199 176.600 -0.003 0.000 0.985 132 K CA -0.799 55.486 56.287 -0.003 0.000 0.876 132 K CB 1.750 34.249 32.500 -0.003 0.000 1.452 132 K HN 0.030 nan 8.250 nan 0.000 0.439 133 S N -0.017 115.680 115.700 -0.004 0.000 2.694 133 S HA 0.314 4.784 4.470 -0.000 0.000 0.211 133 S C -0.324 174.272 174.600 -0.007 0.000 1.328 133 S CA -0.468 57.728 58.200 -0.006 0.000 1.236 133 S CB -0.525 62.672 63.200 -0.005 0.000 1.121 133 S HN 0.580 nan 8.310 nan 0.000 0.517 134 S N 0.019 115.715 115.700 -0.008 0.000 2.672 134 S HA 0.831 5.301 4.470 -0.000 0.000 0.271 134 S C -0.852 173.742 174.600 -0.010 0.000 1.171 134 S CA -0.751 57.443 58.200 -0.010 0.000 0.817 134 S CB 1.270 64.464 63.200 -0.010 0.000 1.150 134 S HN 0.281 nan 8.310 nan 0.000 0.478 135 S N -0.426 115.266 115.700 -0.013 0.000 2.599 135 S HA 0.857 5.327 4.470 -0.000 0.000 0.294 135 S C -0.288 174.305 174.600 -0.011 0.000 1.094 135 S CA -0.208 57.985 58.200 -0.012 0.000 0.931 135 S CB 1.381 64.570 63.200 -0.017 0.000 1.093 135 S HN 1.537 nan 8.310 nan 0.000 0.488 136 I N 1.981 122.549 120.570 -0.003 0.000 2.321 136 I HA 0.728 4.898 4.170 -0.000 0.000 0.291 136 I C -0.456 175.667 176.117 0.011 0.000 0.998 136 I CA -0.613 60.689 61.300 0.004 0.000 1.227 136 I CB -0.018 37.988 38.000 0.011 0.000 1.368 136 I HN 0.688 nan 8.210 nan 0.000 0.466 137 I N 5.295 125.870 120.570 0.010 0.000 2.378 137 I HA 0.686 4.856 4.170 -0.000 0.000 0.291 137 I C 0.366 176.538 176.117 0.091 0.000 0.992 137 I CA -0.708 60.609 61.300 0.028 0.000 1.154 137 I CB 1.459 39.422 38.000 -0.061 0.000 1.315 137 I HN 0.830 nan 8.210 nan 0.000 0.448 138 K N 4.304 124.801 120.400 0.161 0.000 2.426 138 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 138 K C -1.145 175.587 176.600 0.219 0.000 0.941 138 K CA -0.485 55.896 56.287 0.156 0.000 0.808 138 K CB 1.402 33.953 32.500 0.084 0.000 1.265 138 K HN 0.700 nan 8.250 nan 0.000 0.432 139 C N 2.500 121.878 119.300 0.131 0.000 2.536 139 C HA 0.706 5.166 4.460 -0.000 0.000 0.396 139 C C 1.523 176.473 174.990 -0.068 0.000 1.279 139 C CA 0.126 59.128 59.018 -0.027 0.000 2.148 139 C CB 0.384 28.103 27.740 -0.035 0.000 2.584 139 C HN 0.961 nan 8.230 nan 0.000 0.579 140 T N 0.351 114.813 114.554 -0.153 0.000 2.880 140 T HA 0.307 4.657 4.350 -0.000 0.000 0.279 140 T C 0.909 175.549 174.700 -0.099 0.000 0.990 140 T CA -0.611 61.430 62.100 -0.099 0.000 0.938 140 T CB 0.686 69.491 68.868 -0.104 0.000 1.206 140 T HN 0.666 nan 8.240 nan 0.000 0.573 141 K N -0.273 120.085 120.400 -0.069 0.000 2.148 141 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 141 K C 2.162 178.719 176.600 -0.072 0.000 1.050 141 K CA 0.876 57.128 56.287 -0.058 0.000 0.942 141 K CB -0.483 31.994 32.500 -0.039 0.000 0.724 141 K HN 0.433 nan 8.250 nan 0.000 0.446 142 L N 0.192 121.362 121.223 -0.090 0.000 2.056 142 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 142 L C 2.556 179.352 176.870 -0.124 0.000 1.078 142 L CA 0.762 55.546 54.840 -0.093 0.000 0.749 142 L CB -0.236 41.767 42.059 -0.093 0.000 0.901 142 L HN 0.240 nan 8.230 nan 0.000 0.433 143 M N -0.536 118.947 119.600 -0.196 0.000 2.132 143 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 143 M C 2.334 178.554 176.300 -0.134 0.000 1.065 143 M CA 1.640 56.794 55.300 -0.243 0.000 1.122 143 M CB -0.435 31.879 32.600 -0.476 0.000 1.365 143 M HN -0.053 nan 8.290 nan 0.000 0.411 144 R N 0.777 121.213 120.500 -0.106 0.000 2.096 144 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 144 R C 1.775 178.049 176.300 -0.044 0.000 1.139 144 R CA 1.886 57.951 56.100 -0.058 0.000 0.952 144 R CB -1.485 28.788 30.300 -0.045 0.000 0.854 144 R HN 0.477 nan 8.270 nan 0.000 0.436 145 D N 0.362 120.733 120.400 -0.048 0.000 2.178 145 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 145 D C 1.799 178.080 176.300 -0.031 0.000 0.980 145 D CA 0.965 54.945 54.000 -0.034 0.000 0.842 145 D CB -0.019 40.761 40.800 -0.033 0.000 0.948 145 D HN 0.276 nan 8.370 nan 0.000 0.472 146 K N 0.216 120.590 120.400 -0.042 0.000 2.057 146 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 146 K C 2.325 178.915 176.600 -0.017 0.000 1.050 146 K CA 0.433 56.702 56.287 -0.031 0.000 0.935 146 K CB -0.071 32.404 32.500 -0.041 0.000 0.715 146 K HN 0.138 nan 8.250 nan 0.000 0.439 147 L N 1.220 122.432 121.223 -0.019 0.000 1.989 147 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 147 L C 2.074 178.941 176.870 -0.004 0.000 1.071 147 L CA 1.424 56.261 54.840 -0.004 0.000 0.749 147 L CB -0.418 41.640 42.059 -0.002 0.000 0.890 147 L HN 0.213 nan 8.230 nan 0.000 0.431 148 E N -0.604 119.591 120.200 -0.008 0.000 2.393 148 E HA -0.196 4.154 4.350 -0.000 0.000 0.201 148 E C 1.830 178.427 176.600 -0.005 0.000 1.025 148 E CA 0.697 57.093 56.400 -0.006 0.000 0.856 148 E CB 0.155 29.850 29.700 -0.009 0.000 0.771 148 E HN 0.473 nan 8.360 nan 0.000 0.526 149 R N -1.241 119.256 120.500 -0.005 0.000 1.963 149 R HA 0.313 4.653 4.340 -0.000 0.000 0.144 149 R C 0.514 176.814 176.300 0.001 0.000 2.032 149 R CA 0.474 56.573 56.100 -0.003 0.000 1.626 149 R CB 0.568 30.864 30.300 -0.005 0.000 1.334 149 R HN -0.014 nan 8.270 nan 0.000 0.480 150 G N 0.269 109.070 108.800 0.001 0.000 2.684 150 G HA2 0.477 4.437 3.960 -0.000 0.000 0.289 150 G HA3 0.477 4.437 3.960 -0.000 0.000 0.289 150 G C -1.691 173.215 174.900 0.011 0.000 1.416 150 G CA -0.227 44.877 45.100 0.006 0.000 1.235 150 G HN 0.341 nan 8.290 nan 0.000 0.576 151 E N 0.331 120.541 120.200 0.017 0.000 2.246 151 E HA 0.847 5.197 4.350 -0.000 0.000 0.266 151 E C -0.083 176.534 176.600 0.028 0.000 0.880 151 E CA -0.421 55.996 56.400 0.028 0.000 0.762 151 E CB 1.384 31.107 29.700 0.039 0.000 1.180 151 E HN 2.152 nan 8.360 nan 0.000 0.416 152 V N 0.835 120.766 119.914 0.029 0.000 2.585 152 V HA 0.628 4.748 4.120 -0.000 0.000 0.296 152 V C 0.640 176.749 176.094 0.024 0.000 1.035 152 V CA 0.651 62.965 62.300 0.023 0.000 1.084 152 V CB 0.104 31.939 31.823 0.021 0.000 0.953 152 V HN 1.155 nan 8.190 nan 0.000 0.483 153 E N 0.000 120.211 120.200 0.019 0.000 2.725 153 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 153 E CA 0.000 56.410 56.400 0.017 0.000 0.976 153 E CB 0.000 29.709 29.700 0.014 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440