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 2uxb_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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 1.997 123.211 121.223 -0.015 0.000 2.474 2 L HA 0.277 4.617 4.340 -0.000 0.000 0.259 2 L C 1.149 178.006 176.870 -0.020 0.000 1.232 2 L CA 0.349 55.176 54.840 -0.021 0.000 0.821 2 L CB 0.921 42.962 42.059 -0.030 0.000 1.108 2 L HN 0.920 nan 8.230 nan 0.000 0.495 3 T N -1.996 112.544 114.554 -0.024 0.000 2.964 3 T HA 0.047 4.397 4.350 -0.000 0.000 0.249 3 T C -0.317 174.369 174.700 -0.024 0.000 1.000 3 T CA 0.154 62.242 62.100 -0.020 0.000 0.992 3 T CB 0.130 68.987 68.868 -0.018 0.000 1.087 3 T HN 0.655 nan 8.240 nan 0.000 0.489 4 D N 0.426 120.804 120.400 -0.036 0.000 2.752 4 D HA 0.358 4.998 4.640 -0.000 0.000 0.242 4 D C -2.193 174.064 176.300 -0.071 0.000 1.295 4 D CA -1.346 52.626 54.000 -0.047 0.000 0.846 4 D CB 1.339 42.110 40.800 -0.049 0.000 1.454 4 D HN -0.053 nan 8.370 nan 0.000 0.535 5 P HA -0.211 nan 4.420 nan 0.000 0.217 5 P C 1.744 178.954 177.300 -0.151 0.000 1.162 5 P CA 0.807 63.846 63.100 -0.103 0.000 0.901 5 P CB 0.180 31.821 31.700 -0.099 0.000 0.793 6 I N -0.806 119.644 120.570 -0.200 0.000 2.185 6 I HA -0.277 3.893 4.170 -0.000 0.000 0.246 6 I C 2.145 178.144 176.117 -0.197 0.000 1.088 6 I CA 2.182 63.318 61.300 -0.273 0.000 1.347 6 I CB -1.835 35.965 38.000 -0.333 0.000 1.041 6 I HN -0.053 nan 8.210 nan 0.000 0.415 7 A N 0.151 122.884 122.820 -0.145 0.000 1.970 7 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 7 A C 2.069 179.587 177.584 -0.110 0.000 1.170 7 A CA 1.551 53.514 52.037 -0.123 0.000 0.645 7 A CB -0.611 18.331 19.000 -0.097 0.000 0.816 7 A HN 0.437 nan 8.150 nan 0.000 0.447 8 D N -0.201 120.139 120.400 -0.099 0.000 2.106 8 D HA -0.255 4.385 4.640 -0.000 0.000 0.191 8 D C 1.914 178.161 176.300 -0.089 0.000 0.997 8 D CA 2.101 56.053 54.000 -0.081 0.000 0.834 8 D CB -0.273 40.486 40.800 -0.069 0.000 0.956 8 D HN 0.449 nan 8.370 nan 0.000 0.448 9 M N -0.285 119.248 119.600 -0.112 0.000 2.066 9 M HA -0.138 4.342 4.480 -0.000 0.000 0.259 9 M C 2.224 178.448 176.300 -0.125 0.000 1.074 9 M CA 1.418 56.648 55.300 -0.117 0.000 1.114 9 M CB -0.289 32.220 32.600 -0.152 0.000 1.306 9 M HN 0.120 nan 8.290 nan 0.000 0.411 10 L N 0.136 121.269 121.223 -0.150 0.000 2.123 10 L HA -0.291 4.049 4.340 -0.000 0.000 0.217 10 L C 2.597 179.383 176.870 -0.140 0.000 1.081 10 L CA 2.266 57.011 54.840 -0.159 0.000 0.772 10 L CB -1.535 40.420 42.059 -0.173 0.000 0.890 10 L HN 0.634 nan 8.230 nan 0.000 0.437 11 T N -4.109 110.375 114.554 -0.116 0.000 3.009 11 T HA -0.074 4.276 4.350 -0.000 0.000 0.258 11 T C 1.925 176.575 174.700 -0.083 0.000 1.063 11 T CA 0.163 62.204 62.100 -0.099 0.000 1.139 11 T CB -0.127 68.691 68.868 -0.083 0.000 0.890 11 T HN 0.146 nan 8.240 nan 0.000 0.471 12 R N 0.648 121.104 120.500 -0.074 0.000 2.134 12 R HA -0.060 4.280 4.340 -0.000 0.000 0.248 12 R C 2.348 178.611 176.300 -0.061 0.000 1.143 12 R CA 2.079 58.145 56.100 -0.057 0.000 0.957 12 R CB -0.645 29.628 30.300 -0.046 0.000 0.867 12 R HN 0.477 nan 8.270 nan 0.000 0.441 13 I N -0.416 120.108 120.570 -0.076 0.000 2.113 13 I HA -0.305 3.865 4.170 -0.000 0.000 0.238 13 I C 2.671 178.739 176.117 -0.081 0.000 1.070 13 I CA 1.229 62.482 61.300 -0.078 0.000 1.332 13 I CB -0.435 37.505 38.000 -0.101 0.000 1.044 13 I HN 0.235 nan 8.210 nan 0.000 0.402 14 R N 0.971 121.410 120.500 -0.103 0.000 2.133 14 R HA -0.228 4.112 4.340 -0.000 0.000 0.247 14 R C 2.074 178.323 176.300 -0.086 0.000 1.151 14 R CA 2.005 58.041 56.100 -0.106 0.000 0.971 14 R CB -0.192 30.039 30.300 -0.116 0.000 0.866 14 R HN 0.422 nan 8.270 nan 0.000 0.447 15 N N 0.179 118.835 118.700 -0.073 0.000 2.106 15 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 15 N C 1.604 177.080 175.510 -0.057 0.000 1.029 15 N CA 1.455 54.467 53.050 -0.064 0.000 0.848 15 N CB -0.560 37.895 38.487 -0.053 0.000 1.007 15 N HN 0.261 nan 8.380 nan 0.000 0.423 16 A N 0.903 123.700 122.820 -0.039 0.000 1.849 16 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 16 A C 2.365 179.957 177.584 0.013 0.000 1.202 16 A CA 3.011 55.042 52.037 -0.009 0.000 0.629 16 A CB -1.608 17.395 19.000 0.005 0.000 0.834 16 A HN 0.524 nan 8.150 nan 0.000 0.447 17 T N -2.430 112.145 114.554 0.035 0.000 2.802 17 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 17 T C 1.750 176.367 174.700 -0.138 0.000 1.062 17 T CA 1.747 63.919 62.100 0.120 0.000 1.133 17 T CB -0.354 68.540 68.868 0.044 0.000 0.852 17 T HN 0.326 nan 8.240 nan 0.000 0.485 18 R N 1.087 121.472 120.500 -0.191 0.000 2.235 18 R HA 0.183 4.523 4.340 -0.000 0.000 0.213 18 R C 2.310 178.389 176.300 -0.369 0.000 1.059 18 R CA 0.784 56.699 56.100 -0.308 0.000 0.997 18 R CB -0.613 29.585 30.300 -0.169 0.000 0.884 18 R HN 0.641 nan 8.270 nan 0.000 0.462 19 V N -4.068 115.704 119.914 -0.237 0.000 3.483 19 V HA 0.217 4.337 4.120 -0.000 0.000 0.301 19 V C -0.476 175.600 176.094 -0.030 0.000 1.389 19 V CA -0.575 61.660 62.300 -0.107 0.000 1.101 19 V CB -0.754 31.049 31.823 -0.035 0.000 0.971 19 V HN 0.374 nan 8.190 nan 0.000 0.434 20 Y N -0.431 119.799 120.300 -0.116 0.000 3.689 20 Y HA -0.235 4.315 4.550 -0.000 0.000 0.221 20 Y C 1.169 176.921 175.900 -0.246 0.000 1.247 20 Y CA 0.951 58.797 58.100 -0.425 0.000 1.671 20 Y CB -2.330 35.806 38.460 -0.540 0.000 1.521 20 Y HN 0.462 nan 8.280 nan 0.000 0.632 21 K N 0.248 120.706 120.400 0.097 0.000 2.181 21 K HA -0.009 4.311 4.320 -0.000 0.000 0.239 21 K C 1.509 178.235 176.600 0.211 0.000 1.073 21 K CA 0.504 56.858 56.287 0.111 0.000 0.839 21 K CB 0.338 32.884 32.500 0.075 0.000 1.116 21 K HN 0.516 nan 8.250 nan 0.000 0.518 22 E N -0.309 119.983 120.200 0.154 0.000 2.152 22 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 22 E C 0.155 176.832 176.600 0.129 0.000 0.934 22 E CA 0.259 56.776 56.400 0.195 0.000 0.869 22 E CB 0.456 30.248 29.700 0.154 0.000 0.842 22 E HN 0.583 nan 8.360 nan 0.000 0.472 23 S N -1.434 114.257 115.700 -0.015 0.000 2.998 23 S HA 0.573 5.042 4.470 -0.000 0.000 0.307 23 S C -0.324 174.189 174.600 -0.145 0.000 1.063 23 S CA -0.350 57.705 58.200 -0.242 0.000 0.895 23 S CB 1.768 64.662 63.200 -0.510 0.000 1.362 23 S HN 0.057 nan 8.310 nan 0.000 0.657 24 T N 1.221 115.663 114.554 -0.187 0.000 4.249 24 T HA 0.236 4.586 4.350 -0.000 0.000 0.374 24 T C -2.479 172.174 174.700 -0.079 0.000 0.858 24 T CA -0.571 61.469 62.100 -0.099 0.000 0.976 24 T CB -0.248 68.584 68.868 -0.060 0.000 1.224 24 T HN 0.543 nan 8.240 nan 0.000 0.447 25 D N 2.286 122.648 120.400 -0.064 0.000 2.414 25 D HA 0.467 5.107 4.640 -0.000 0.000 0.242 25 D C 0.238 176.601 176.300 0.105 0.000 1.129 25 D CA 0.196 54.197 54.000 0.001 0.000 0.885 25 D CB 1.560 42.285 40.800 -0.125 0.000 1.198 25 D HN 0.517 nan 8.370 nan 0.000 0.437 26 V N 1.497 121.557 119.914 0.243 0.000 2.711 26 V HA 0.410 4.530 4.120 -0.000 0.000 0.304 26 V C -2.875 173.297 176.094 0.131 0.000 1.097 26 V CA -2.298 60.115 62.300 0.190 0.000 0.906 26 V CB 2.417 34.253 31.823 0.021 0.000 1.015 26 V HN 0.294 nan 8.190 nan 0.000 0.427 27 P HA 0.141 nan 4.420 nan 0.000 0.261 27 P C -0.413 176.688 177.300 -0.330 0.000 1.165 27 P CA 0.765 63.515 63.100 -0.584 0.000 0.759 27 P CB 0.400 31.901 31.700 -0.333 0.000 0.772 28 A N 3.267 125.874 122.820 -0.355 0.000 2.328 28 A HA 0.552 4.872 4.320 -0.000 0.000 0.284 28 A C 0.191 177.707 177.584 -0.114 0.000 1.160 28 A CA 0.086 52.024 52.037 -0.165 0.000 0.818 28 A CB 0.067 19.007 19.000 -0.100 0.000 1.087 28 A HN 0.513 nan 8.150 nan 0.000 0.504 29 S N 2.438 118.095 115.700 -0.070 0.000 2.572 29 S HA 0.432 4.902 4.470 -0.000 0.000 0.274 29 S C 0.615 175.228 174.600 0.023 0.000 1.150 29 S CA -0.789 57.398 58.200 -0.021 0.000 0.944 29 S CB 1.353 64.541 63.200 -0.020 0.000 1.071 29 S HN 0.722 nan 8.310 nan 0.000 0.479 30 R N 0.857 121.389 120.500 0.054 0.000 2.133 30 R HA -0.134 4.206 4.340 -0.000 0.000 0.245 30 R C 1.811 178.197 176.300 0.143 0.000 1.137 30 R CA 2.208 58.355 56.100 0.077 0.000 0.947 30 R CB -0.641 29.698 30.300 0.064 0.000 0.865 30 R HN 0.707 nan 8.270 nan 0.000 0.437 31 F N 2.204 122.132 119.950 -0.036 0.000 2.063 31 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 31 F C 1.932 177.695 175.800 -0.063 0.000 1.109 31 F CA 1.681 59.657 58.000 -0.041 0.000 1.212 31 F CB -0.589 38.389 39.000 -0.038 0.000 0.973 31 F HN -0.073 nan 8.300 nan 0.000 0.480 32 K N 0.080 120.447 120.400 -0.055 0.000 2.015 32 K HA -0.303 4.017 4.320 -0.000 0.000 0.216 32 K C 2.047 178.550 176.600 -0.161 0.000 1.052 32 K CA 2.106 58.256 56.287 -0.228 0.000 0.937 32 K CB -0.672 31.709 32.500 -0.198 0.000 0.719 32 K HN 0.389 nan 8.250 nan 0.000 0.446 33 E N 0.786 120.916 120.200 -0.117 0.000 2.136 33 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 33 E C 1.890 178.412 176.600 -0.131 0.000 1.019 33 E CA 1.515 57.806 56.400 -0.182 0.000 0.819 33 E CB 0.127 29.812 29.700 -0.025 0.000 0.739 33 E HN 0.199 nan 8.360 nan 0.000 0.458 34 E N 0.110 120.321 120.200 0.018 0.000 2.153 34 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 34 E C 2.158 178.780 176.600 0.037 0.000 0.988 34 E CA 0.940 57.379 56.400 0.066 0.000 0.811 34 E CB -0.115 29.670 29.700 0.140 0.000 0.746 34 E HN 0.512 nan 8.360 nan 0.000 0.466 35 I N 1.331 121.897 120.570 -0.007 0.000 2.162 35 I HA -0.245 3.925 4.170 -0.000 0.000 0.238 35 I C 2.572 178.648 176.117 -0.068 0.000 1.076 35 I CA 0.838 62.116 61.300 -0.036 0.000 1.353 35 I CB -0.697 37.230 38.000 -0.120 0.000 1.063 35 I HN 0.067 nan 8.210 nan 0.000 0.408 36 L N -0.249 120.877 121.223 -0.162 0.000 2.187 36 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 36 L C 2.667 179.495 176.870 -0.071 0.000 1.100 36 L CA 1.382 56.126 54.840 -0.161 0.000 0.765 36 L CB -0.996 40.871 42.059 -0.321 0.000 0.904 36 L HN 0.227 nan 8.230 nan 0.000 0.437 37 R N 0.661 121.117 120.500 -0.073 0.000 2.083 37 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 37 R C 2.337 178.692 176.300 0.092 0.000 1.137 37 R CA 1.740 57.899 56.100 0.097 0.000 0.951 37 R CB -0.097 30.269 30.300 0.110 0.000 0.851 37 R HN 0.346 nan 8.270 nan 0.000 0.434 38 I N 0.957 121.566 120.570 0.064 0.000 2.394 38 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 38 I C 2.245 178.425 176.117 0.106 0.000 1.136 38 I CA 1.092 62.439 61.300 0.078 0.000 1.425 38 I CB -1.048 36.996 38.000 0.074 0.000 1.079 38 I HN 0.285 nan 8.210 nan 0.000 0.425 39 L N 0.645 121.930 121.223 0.103 0.000 1.961 39 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 39 L C 2.850 179.813 176.870 0.156 0.000 1.072 39 L CA 1.552 56.495 54.840 0.171 0.000 0.749 39 L CB -0.700 41.419 42.059 0.101 0.000 0.889 39 L HN 0.192 nan 8.230 nan 0.000 0.432 40 A N 0.002 122.905 122.820 0.138 0.000 1.862 40 A HA -0.340 3.980 4.320 -0.000 0.000 0.217 40 A C 2.303 179.931 177.584 0.074 0.000 1.251 40 A CA 2.340 54.458 52.037 0.134 0.000 0.673 40 A CB -1.035 18.088 19.000 0.205 0.000 0.843 40 A HN 0.358 nan 8.150 nan 0.000 0.458 41 R N -1.147 119.399 120.500 0.077 0.000 2.196 41 R HA -0.230 4.110 4.340 -0.000 0.000 0.259 41 R C 2.049 178.346 176.300 -0.004 0.000 1.154 41 R CA 1.943 58.066 56.100 0.039 0.000 0.976 41 R CB -0.286 30.044 30.300 0.052 0.000 0.888 41 R HN 0.594 nan 8.270 nan 0.000 0.453 42 E N -1.266 118.930 120.200 -0.006 0.000 2.347 42 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 42 E C 1.089 177.524 176.600 -0.275 0.000 1.008 42 E CA 1.075 57.413 56.400 -0.102 0.000 0.852 42 E CB 0.314 30.000 29.700 -0.023 0.000 0.783 42 E HN 0.649 nan 8.360 nan 0.000 0.505 43 G N 0.019 108.705 108.800 -0.191 0.000 2.144 43 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 43 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 43 G C 0.586 175.341 174.900 -0.243 0.000 0.988 43 G CA 0.186 45.155 45.100 -0.218 0.000 0.659 43 G HN 0.233 nan 8.290 nan 0.000 0.522 44 F N 0.696 120.646 119.950 -0.000 0.000 2.615 44 F HA 0.406 4.933 4.527 -0.000 0.000 0.297 44 F C 1.513 177.293 175.800 -0.033 0.000 1.124 44 F CA 0.753 58.741 58.000 -0.020 0.000 1.451 44 F CB 0.330 39.313 39.000 -0.028 0.000 1.103 44 F HN 0.423 nan 8.300 nan 0.000 0.569 45 I N -4.332 116.324 120.570 0.144 0.000 2.590 45 I HA 0.276 4.446 4.170 -0.000 0.000 0.283 45 I C 0.603 176.784 176.117 0.106 0.000 1.154 45 I CA -1.016 60.342 61.300 0.097 0.000 1.067 45 I CB 1.444 39.506 38.000 0.103 0.000 1.243 45 I HN -0.200 nan 8.210 nan 0.000 0.451 46 K N 3.473 123.923 120.400 0.084 0.000 2.248 46 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 46 K C 0.975 177.635 176.600 0.100 0.000 0.902 46 K CA 2.706 59.043 56.287 0.083 0.000 0.975 46 K CB -0.413 32.148 32.500 0.100 0.000 1.016 46 K HN 1.029 nan 8.250 nan 0.000 0.508 47 G N -2.315 106.594 108.800 0.181 0.000 2.450 47 G HA2 0.450 4.410 3.960 -0.000 0.000 0.273 47 G HA3 0.450 4.410 3.960 -0.000 0.000 0.273 47 G C -1.814 173.324 174.900 0.396 0.000 1.221 47 G CA -0.236 44.984 45.100 0.201 0.000 0.900 47 G HN 0.384 nan 8.290 nan 0.000 0.483 48 Y N -0.997 119.433 120.300 0.217 0.000 2.774 48 Y HA 0.701 5.251 4.550 -0.000 0.000 0.346 48 Y C -1.573 174.456 175.900 0.215 0.000 1.222 48 Y CA -0.570 57.695 58.100 0.274 0.000 1.088 48 Y CB 0.893 39.435 38.460 0.136 0.000 1.354 48 Y HN 1.074 nan 8.280 nan 0.000 0.455 49 E N 1.018 121.344 120.200 0.211 0.000 2.378 49 E HA 0.489 4.839 4.350 -0.000 0.000 0.283 49 E C -1.588 175.132 176.600 0.201 0.000 0.979 49 E CA -1.328 55.081 56.400 0.016 0.000 0.795 49 E CB 1.794 31.502 29.700 0.013 0.000 1.221 49 E HN 0.788 nan 8.360 nan 0.000 0.428 50 R N 0.426 121.019 120.500 0.156 0.000 2.905 50 R HA 0.431 4.771 4.340 -0.000 0.000 0.273 50 R C -0.433 175.946 176.300 0.132 0.000 1.033 50 R CA -0.028 56.168 56.100 0.161 0.000 1.182 50 R CB 0.709 31.081 30.300 0.119 0.000 1.097 50 R HN 0.460 nan 8.270 nan 0.000 0.504 51 V N 1.431 121.424 119.914 0.132 0.000 3.230 51 V HA -0.000 4.120 4.120 -0.000 0.000 0.243 51 V C -1.825 174.350 176.094 0.134 0.000 1.532 51 V CA -0.811 61.559 62.300 0.117 0.000 0.923 51 V CB 1.186 33.079 31.823 0.117 0.000 1.098 51 V HN 0.752 nan 8.190 nan 0.000 0.491 52 D N 4.572 125.037 120.400 0.109 0.000 2.487 52 D HA 0.384 5.024 4.640 -0.000 0.000 0.243 52 D C -0.022 176.341 176.300 0.105 0.000 1.154 52 D CA 0.793 54.866 54.000 0.122 0.000 0.876 52 D CB 1.508 42.357 40.800 0.082 0.000 1.161 52 D HN 0.440 nan 8.370 nan 0.000 0.478 53 V N 3.036 123.034 119.914 0.141 0.000 2.407 53 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 53 V C 0.185 176.297 176.094 0.029 0.000 1.018 53 V CA -0.656 61.647 62.300 0.005 0.000 0.842 53 V CB 1.509 33.193 31.823 -0.233 0.000 0.996 53 V HN 0.767 nan 8.190 nan 0.000 0.426 54 D N 4.480 124.887 120.400 0.011 0.000 2.835 54 D HA -0.154 4.486 4.640 -0.000 0.000 0.230 54 D C 1.192 177.522 176.300 0.051 0.000 1.130 54 D CA 1.844 55.857 54.000 0.022 0.000 0.738 54 D CB -1.028 39.779 40.800 0.012 0.000 1.090 54 D HN 1.484 nan 8.370 nan 0.000 0.433 55 G N -0.692 108.142 108.800 0.056 0.000 2.155 55 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 55 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 55 G C 0.236 175.183 174.900 0.078 0.000 0.983 55 G CA 0.807 45.942 45.100 0.057 0.000 0.676 55 G HN 0.515 nan 8.290 nan 0.000 0.528 56 K N 0.671 121.148 120.400 0.129 0.000 2.378 56 K HA 0.565 4.885 4.320 -0.000 0.000 0.252 56 K C -2.404 174.340 176.600 0.240 0.000 0.931 56 K CA -2.345 54.037 56.287 0.157 0.000 0.794 56 K CB 2.599 35.216 32.500 0.195 0.000 1.181 56 K HN -0.025 nan 8.250 nan 0.000 0.425 57 P HA -0.008 nan 4.420 nan 0.000 0.265 57 P C -1.018 176.214 177.300 -0.113 0.000 1.222 57 P CA 0.309 63.437 63.100 0.046 0.000 0.767 57 P CB 0.270 31.959 31.700 -0.017 0.000 0.801 58 Y N 2.333 122.648 120.300 0.026 0.000 2.914 58 Y HA 0.572 5.122 4.550 -0.000 0.000 0.315 58 Y C 0.494 176.421 175.900 0.044 0.000 1.345 58 Y CA -1.014 57.098 58.100 0.020 0.000 1.121 58 Y CB 1.210 39.675 38.460 0.007 0.000 1.363 58 Y HN 0.083 nan 8.280 nan 0.000 0.566 59 L N 1.771 123.129 121.223 0.226 0.000 2.529 59 L HA 0.429 4.769 4.340 -0.000 0.000 0.260 59 L C -0.613 176.350 176.870 0.154 0.000 0.997 59 L CA -0.480 54.473 54.840 0.188 0.000 0.885 59 L CB 1.520 43.639 42.059 0.099 0.000 1.185 59 L HN 0.444 nan 8.230 nan 0.000 0.442 60 R N 2.106 122.688 120.500 0.137 0.000 2.457 60 R HA 0.269 4.609 4.340 -0.000 0.000 0.335 60 R C -0.673 175.591 176.300 -0.059 0.000 1.003 60 R CA -0.111 55.968 56.100 -0.035 0.000 1.003 60 R CB 0.473 30.736 30.300 -0.062 0.000 0.950 60 R HN 0.333 nan 8.270 nan 0.000 0.428 61 V N 6.519 126.369 119.914 -0.106 0.000 2.432 61 V HA 0.150 4.270 4.120 -0.000 0.000 0.275 61 V C -0.534 175.452 176.094 -0.179 0.000 1.043 61 V CA -0.449 61.846 62.300 -0.008 0.000 0.925 61 V CB 0.981 32.800 31.823 -0.007 0.000 0.985 61 V HN 0.575 nan 8.190 nan 0.000 0.466 62 Y N 5.138 125.503 120.300 0.109 0.000 2.367 62 Y HA 0.457 5.007 4.550 -0.000 0.000 0.342 62 Y C 0.176 176.104 175.900 0.047 0.000 0.979 62 Y CA -0.842 57.305 58.100 0.078 0.000 1.161 62 Y CB 0.906 39.408 38.460 0.070 0.000 1.155 62 Y HN 0.344 nan 8.280 nan 0.000 0.503 63 L N 4.354 125.641 121.223 0.106 0.000 2.421 63 L HA 0.488 4.828 4.340 -0.000 0.000 0.263 63 L C -0.090 176.720 176.870 -0.101 0.000 1.122 63 L CA -1.005 53.809 54.840 -0.044 0.000 0.804 63 L CB 1.000 42.989 42.059 -0.117 0.000 1.150 63 L HN 0.627 nan 8.230 nan 0.000 0.457 64 K N 0.469 120.662 120.400 -0.345 0.000 2.435 64 K HA 0.721 5.041 4.320 -0.000 0.000 0.251 64 K C -1.724 174.546 176.600 -0.550 0.000 0.954 64 K CA -0.816 55.330 56.287 -0.236 0.000 0.820 64 K CB 2.191 34.670 32.500 -0.036 0.000 1.292 64 K HN 0.309 nan 8.250 nan 0.000 0.436 65 Y N -0.380 120.011 120.300 0.151 0.000 2.669 65 Y HA 0.493 5.043 4.550 -0.000 0.000 0.335 65 Y C 0.904 176.883 175.900 0.131 0.000 1.116 65 Y CA -0.782 57.424 58.100 0.177 0.000 1.081 65 Y CB 1.320 39.918 38.460 0.230 0.000 1.297 65 Y HN 0.871 nan 8.280 nan 0.000 0.484 66 G N 0.580 109.562 108.800 0.304 0.000 2.468 66 G HA2 0.449 4.409 3.960 -0.000 0.000 0.264 66 G HA3 0.449 4.409 3.960 -0.000 0.000 0.264 66 G C -2.497 172.484 174.900 0.135 0.000 1.460 66 G CA -0.939 44.273 45.100 0.187 0.000 1.060 66 G HN 0.428 nan 8.290 nan 0.000 0.543 67 P HA 0.328 nan 4.420 nan 0.000 0.285 67 P C -0.610 176.694 177.300 0.006 0.000 1.285 67 P CA -0.863 62.262 63.100 0.042 0.000 0.854 67 P CB 1.619 33.342 31.700 0.037 0.000 1.180 68 R N 0.737 121.223 120.500 -0.023 0.000 2.734 68 R HA 0.148 4.487 4.340 -0.000 0.000 0.266 68 R C 0.232 176.516 176.300 -0.027 0.000 1.044 68 R CA 0.066 56.135 56.100 -0.052 0.000 1.128 68 R CB 0.388 30.655 30.300 -0.054 0.000 1.010 68 R HN 0.460 nan 8.270 nan 0.000 0.461 69 R N 1.514 121.995 120.500 -0.033 0.000 2.778 69 R HA 0.206 4.546 4.340 -0.000 0.000 0.277 69 R C -0.751 175.540 176.300 -0.014 0.000 0.977 69 R CA -0.795 55.297 56.100 -0.013 0.000 0.950 69 R CB 1.497 31.794 30.300 -0.005 0.000 1.165 69 R HN 0.589 nan 8.270 nan 0.000 0.474 70 Q N 0.582 120.378 119.800 -0.005 0.000 2.221 70 Q HA 0.476 4.816 4.340 -0.000 0.000 0.242 70 Q C 0.307 176.305 176.000 -0.004 0.000 0.940 70 Q CA 0.097 55.897 55.803 -0.006 0.000 0.896 70 Q CB 1.753 30.490 28.738 -0.002 0.000 1.226 70 Q HN 0.925 nan 8.270 nan 0.000 0.463 71 G N 1.696 110.493 108.800 -0.005 0.000 2.582 71 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.222 71 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.222 71 G C -2.515 172.382 174.900 -0.006 0.000 1.311 71 G CA -0.791 44.307 45.100 -0.003 0.000 0.915 71 G HN 0.571 nan 8.290 nan 0.000 0.528 72 P HA 0.444 nan 4.420 nan 0.000 0.271 72 P C -0.337 176.960 177.300 -0.005 0.000 1.216 72 P CA 1.035 64.132 63.100 -0.004 0.000 0.776 72 P CB 1.109 32.808 31.700 -0.001 0.000 0.881 73 D N 2.628 123.022 120.400 -0.010 0.000 4.520 73 D HA -0.085 4.555 4.640 -0.000 0.000 0.245 73 D C -1.570 174.715 176.300 -0.026 0.000 1.068 73 D CA -0.031 53.961 54.000 -0.012 0.000 1.211 73 D CB -0.460 40.341 40.800 0.002 0.000 0.818 73 D HN 0.279 nan 8.370 nan 0.000 0.392 74 P HA -0.071 nan 4.420 nan 0.000 0.219 74 P C 0.339 177.564 177.300 -0.125 0.000 1.154 74 P CA 0.171 63.227 63.100 -0.074 0.000 0.826 74 P CB 0.154 31.806 31.700 -0.080 0.000 0.795 75 R N 1.254 121.648 120.500 -0.177 0.000 2.669 75 R HA -0.063 4.277 4.340 -0.000 0.000 0.283 75 R C -1.945 174.200 176.300 -0.258 0.000 0.851 75 R CA -0.564 55.313 56.100 -0.372 0.000 1.126 75 R CB -1.107 29.077 30.300 -0.193 0.000 0.883 75 R HN 0.273 nan 8.270 nan 0.000 0.418 76 P HA -0.110 nan 4.420 nan 0.000 0.269 76 P C -0.205 177.183 177.300 0.147 0.000 1.217 76 P CA -0.032 63.027 63.100 -0.069 0.000 0.783 76 P CB 0.527 32.198 31.700 -0.048 0.000 0.898 77 E N 1.325 121.618 120.200 0.156 0.000 2.409 77 E HA -0.004 4.346 4.350 -0.000 0.000 0.257 77 E C -0.262 176.499 176.600 0.269 0.000 1.150 77 E CA -0.323 56.174 56.400 0.163 0.000 0.942 77 E CB 0.389 30.181 29.700 0.154 0.000 0.979 77 E HN 0.309 nan 8.360 nan 0.000 0.447 78 Q N 1.234 121.142 119.800 0.181 0.000 2.205 78 Q HA 0.177 4.517 4.340 -0.000 0.000 0.249 78 Q C 0.595 176.847 176.000 0.421 0.000 0.948 78 Q CA -0.412 55.563 55.803 0.287 0.000 0.895 78 Q CB 2.062 30.887 28.738 0.144 0.000 1.249 78 Q HN 0.516 nan 8.270 nan 0.000 0.458 79 V N 0.906 121.005 119.914 0.308 0.000 2.374 79 V HA 0.001 4.121 4.120 -0.000 0.000 0.241 79 V C 1.182 177.498 176.094 0.370 0.000 1.034 79 V CA 0.810 63.292 62.300 0.304 0.000 1.037 79 V CB 0.126 32.039 31.823 0.151 0.000 0.682 79 V HN 0.637 nan 8.190 nan 0.000 0.463 80 I N 1.153 121.842 120.570 0.197 0.000 2.366 80 I HA 0.037 4.207 4.170 -0.000 0.000 0.302 80 I C 1.539 177.700 176.117 0.073 0.000 1.194 80 I CA 0.280 61.589 61.300 0.014 0.000 1.667 80 I CB -0.442 37.486 38.000 -0.119 0.000 1.501 80 I HN 0.450 nan 8.210 nan 0.000 0.776 81 H N 2.986 122.024 119.070 -0.053 0.000 2.353 81 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 81 H C 1.025 176.173 175.328 -0.300 0.000 1.090 81 H CA 1.031 57.034 56.048 -0.075 0.000 1.327 81 H CB 0.286 30.114 29.762 0.109 0.000 1.383 81 H HN 0.558 nan 8.280 nan 0.000 0.508 82 H N -0.105 118.610 119.070 -0.592 0.000 2.511 82 H HA 0.160 4.716 4.556 -0.000 0.000 0.228 82 H C -0.835 174.079 175.328 -0.691 0.000 1.424 82 H CA -0.605 54.910 56.048 -0.889 0.000 1.321 82 H CB -0.034 28.513 29.762 -2.024 0.000 1.720 82 H HN 0.089 nan 8.280 nan 0.000 0.512 83 I N 2.527 122.752 120.570 -0.575 0.000 2.692 83 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 83 I C -0.302 175.477 176.117 -0.564 0.000 1.159 83 I CA 0.477 61.449 61.300 -0.547 0.000 1.423 83 I CB 0.200 37.987 38.000 -0.355 0.000 1.380 83 I HN 0.551 nan 8.210 nan 0.000 0.580 84 R N 6.786 126.973 120.500 -0.522 0.000 2.560 84 R HA 0.293 4.633 4.340 -0.000 0.000 0.267 84 R C -1.268 174.893 176.300 -0.232 0.000 1.150 84 R CA -0.862 55.014 56.100 -0.372 0.000 0.997 84 R CB 1.013 31.024 30.300 -0.482 0.000 1.250 84 R HN 0.638 nan 8.270 nan 0.000 0.433 85 R N 4.281 124.687 120.500 -0.157 0.000 2.490 85 R HA 0.254 4.594 4.340 -0.000 0.000 0.280 85 R C 0.458 176.706 176.300 -0.087 0.000 1.077 85 R CA 0.166 56.193 56.100 -0.121 0.000 1.065 85 R CB 0.812 31.048 30.300 -0.107 0.000 1.003 85 R HN 0.772 nan 8.270 nan 0.000 0.470 86 I N -0.031 120.493 120.570 -0.078 0.000 3.570 86 I HA -0.012 4.158 4.170 -0.000 0.000 0.270 86 I C 0.526 176.604 176.117 -0.065 0.000 1.162 86 I CA 0.208 61.474 61.300 -0.057 0.000 1.413 86 I CB 0.289 38.262 38.000 -0.045 0.000 1.437 86 I HN 0.410 nan 8.210 nan 0.000 0.457 87 S N 2.653 118.302 115.700 -0.083 0.000 2.416 87 S HA 0.299 4.769 4.470 -0.000 0.000 0.287 87 S C -0.382 174.166 174.600 -0.087 0.000 1.139 87 S CA -0.478 57.655 58.200 -0.112 0.000 1.058 87 S CB -0.081 63.019 63.200 -0.167 0.000 0.967 87 S HN 0.064 nan 8.310 nan 0.000 0.495 88 K N 4.641 124.999 120.400 -0.071 0.000 2.185 88 K HA 0.402 4.722 4.320 -0.000 0.000 0.240 88 K C -2.201 174.375 176.600 -0.041 0.000 0.983 88 K CA -2.435 53.821 56.287 -0.052 0.000 0.873 88 K CB 0.626 33.100 32.500 -0.042 0.000 1.118 88 K HN 0.180 nan 8.250 nan 0.000 0.441 89 P HA -0.114 nan 4.420 nan 0.000 0.234 89 P C 0.425 177.721 177.300 -0.006 0.000 1.162 89 P CA 0.911 64.004 63.100 -0.012 0.000 0.759 89 P CB 0.099 31.793 31.700 -0.010 0.000 0.813 90 G N -2.043 106.749 108.800 -0.012 0.000 2.815 90 G HA2 0.040 4.000 3.960 -0.000 0.000 0.215 90 G HA3 0.040 4.000 3.960 -0.000 0.000 0.215 90 G C 0.672 175.570 174.900 -0.003 0.000 1.054 90 G CA 0.047 45.145 45.100 -0.004 0.000 0.832 90 G HN 0.028 nan 8.290 nan 0.000 0.557 91 R N 1.078 121.569 120.500 -0.015 0.000 2.855 91 R HA 0.280 4.620 4.340 -0.000 0.000 0.261 91 R C -0.729 175.541 176.300 -0.049 0.000 1.826 91 R CA -0.570 55.521 56.100 -0.015 0.000 1.435 91 R CB 0.328 30.620 30.300 -0.013 0.000 1.383 91 R HN -0.006 nan 8.270 nan 0.000 0.583 92 R N 1.054 121.520 120.500 -0.056 0.000 2.537 92 R HA 0.246 4.586 4.340 -0.000 0.000 0.280 92 R C -0.231 175.900 176.300 -0.282 0.000 1.058 92 R CA -0.166 55.817 56.100 -0.195 0.000 1.057 92 R CB 0.800 31.020 30.300 -0.134 0.000 0.973 92 R HN 0.161 nan 8.270 nan 0.000 0.438 93 V N 4.793 124.435 119.914 -0.454 0.000 2.555 93 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 93 V C -0.992 174.805 176.094 -0.495 0.000 1.038 93 V CA -0.698 61.420 62.300 -0.303 0.000 0.887 93 V CB 1.661 33.397 31.823 -0.146 0.000 0.991 93 V HN 0.597 nan 8.190 nan 0.000 0.434 94 Y N 2.777 123.085 120.300 0.013 0.000 2.492 94 Y HA 0.767 5.317 4.550 -0.000 0.000 0.346 94 Y C -0.147 175.760 175.900 0.012 0.000 0.997 94 Y CA -1.068 57.039 58.100 0.012 0.000 1.025 94 Y CB 2.360 40.825 38.460 0.008 0.000 1.263 94 Y HN 0.535 nan 8.280 nan 0.000 0.454 95 V N -0.860 119.155 119.914 0.168 0.000 3.078 95 V HA 1.058 5.178 4.120 -0.000 0.000 0.311 95 V C -0.497 175.644 176.094 0.078 0.000 1.138 95 V CA -0.955 61.404 62.300 0.099 0.000 1.007 95 V CB 1.852 33.714 31.823 0.065 0.000 1.045 95 V HN 0.962 nan 8.190 nan 0.000 0.432 96 G N 0.530 109.362 108.800 0.054 0.000 2.478 96 G HA2 0.570 4.530 3.960 -0.000 0.000 0.317 96 G HA3 0.570 4.530 3.960 -0.000 0.000 0.317 96 G C 0.441 175.360 174.900 0.031 0.000 1.259 96 G CA -0.019 45.103 45.100 0.038 0.000 0.933 96 G HN 1.874 nan 8.290 nan 0.000 0.478 97 V N 2.898 122.829 119.914 0.028 0.000 2.549 97 V HA -0.455 3.665 4.120 -0.000 0.000 0.199 97 V C 2.632 178.740 176.094 0.022 0.000 0.987 97 V CA 3.467 65.782 62.300 0.024 0.000 1.091 97 V CB -0.698 31.136 31.823 0.018 0.000 1.069 97 V HN 0.901 nan 8.190 nan 0.000 0.482 98 K N 0.471 120.882 120.400 0.019 0.000 2.218 98 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 98 K C 1.200 177.812 176.600 0.020 0.000 1.046 98 K CA 1.780 58.078 56.287 0.018 0.000 0.933 98 K CB -0.341 32.168 32.500 0.015 0.000 0.728 98 K HN 0.965 nan 8.250 nan 0.000 0.454 99 E N 0.988 121.204 120.200 0.025 0.000 2.947 99 E HA 0.221 4.571 4.350 -0.000 0.000 0.229 99 E C -0.533 176.086 176.600 0.032 0.000 1.158 99 E CA -0.184 56.233 56.400 0.028 0.000 1.441 99 E CB 0.053 29.772 29.700 0.031 0.000 1.414 99 E HN 0.146 nan 8.360 nan 0.000 0.432 100 I N 3.206 123.794 120.570 0.030 0.000 2.330 100 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 100 I C -1.860 174.276 176.117 0.032 0.000 1.001 100 I CA -2.632 58.688 61.300 0.033 0.000 1.193 100 I CB 1.301 39.321 38.000 0.033 0.000 1.345 100 I HN 0.104 nan 8.210 nan 0.000 0.461 101 P HA -0.104 nan 4.420 nan 0.000 0.257 101 P C -0.287 177.035 177.300 0.037 0.000 1.162 101 P CA -0.043 63.080 63.100 0.038 0.000 0.762 101 P CB 0.445 32.174 31.700 0.048 0.000 0.753 102 R N 3.783 124.299 120.500 0.026 0.000 3.268 102 R HA 0.196 4.536 4.340 -0.000 0.000 0.217 102 R C -0.399 175.908 176.300 0.012 0.000 1.568 102 R CA -0.431 55.679 56.100 0.017 0.000 1.322 102 R CB -0.574 29.729 30.300 0.006 0.000 1.280 102 R HN 0.242 nan 8.270 nan 0.000 0.667 103 V N 6.442 126.377 119.914 0.034 0.000 2.441 103 V HA -0.060 4.060 4.120 -0.000 0.000 0.279 103 V C 0.539 176.606 176.094 -0.044 0.000 0.990 103 V CA 0.327 62.649 62.300 0.037 0.000 1.116 103 V CB -0.256 31.641 31.823 0.122 0.000 0.977 103 V HN 0.862 nan 8.190 nan 0.000 0.470 104 R N 4.042 124.451 120.500 -0.151 0.000 3.079 104 R HA -0.185 4.155 4.340 -0.000 0.000 0.254 104 R C 0.783 177.004 176.300 -0.132 0.000 0.900 104 R CA 0.164 56.113 56.100 -0.251 0.000 0.641 104 R CB -1.225 28.822 30.300 -0.420 0.000 1.307 104 R HN 0.772 nan 8.270 nan 0.000 0.477 105 R N -0.329 120.117 120.500 -0.090 0.000 3.538 105 R HA -0.292 4.048 4.340 -0.000 0.000 0.252 105 R C 1.453 177.731 176.300 -0.036 0.000 1.050 105 R CA 2.252 58.320 56.100 -0.055 0.000 0.699 105 R CB -1.832 28.433 30.300 -0.058 0.000 1.066 105 R HN 1.097 nan 8.270 nan 0.000 0.477 106 G N -2.229 106.556 108.800 -0.025 0.000 2.232 106 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.226 106 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.226 106 G C 0.780 175.687 174.900 0.012 0.000 0.996 106 G CA 0.110 45.210 45.100 -0.000 0.000 0.626 106 G HN 0.333 nan 8.290 nan 0.000 0.509 107 L N 1.059 122.277 121.223 -0.009 0.000 2.465 107 L HA 0.343 4.683 4.340 -0.000 0.000 0.224 107 L C 1.619 178.550 176.870 0.102 0.000 1.145 107 L CA 0.923 55.773 54.840 0.017 0.000 0.834 107 L CB -0.538 41.508 42.059 -0.022 0.000 0.944 107 L HN 0.445 nan 8.230 nan 0.000 0.451 108 G N 0.130 108.997 108.800 0.113 0.000 2.498 108 G HA2 0.612 4.572 3.960 -0.000 0.000 0.312 108 G HA3 0.612 4.572 3.960 -0.000 0.000 0.312 108 G C -0.622 174.420 174.900 0.236 0.000 1.230 108 G CA -0.561 44.706 45.100 0.278 0.000 0.968 108 G HN 0.046 nan 8.290 nan 0.000 0.481 109 I N -1.259 119.484 120.570 0.288 0.000 3.660 109 I HA 0.946 5.116 4.170 -0.000 0.000 0.285 109 I C -0.082 176.118 176.117 0.139 0.000 1.266 109 I CA -1.296 60.124 61.300 0.200 0.000 0.987 109 I CB 2.253 40.403 38.000 0.249 0.000 1.417 109 I HN 0.759 nan 8.210 nan 0.000 0.590 110 A N 2.005 124.882 122.820 0.096 0.000 2.566 110 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 110 A C -1.216 176.397 177.584 0.049 0.000 1.059 110 A CA -0.512 51.560 52.037 0.059 0.000 0.691 110 A CB 1.275 20.311 19.000 0.060 0.000 1.282 110 A HN 0.645 nan 8.150 nan 0.000 0.401 111 I N 2.356 122.942 120.570 0.028 0.000 2.418 111 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 111 I C -1.224 174.918 176.117 0.041 0.000 1.008 111 I CA -0.604 60.718 61.300 0.037 0.000 1.104 111 I CB 1.628 39.642 38.000 0.024 0.000 1.264 111 I HN 0.485 nan 8.210 nan 0.000 0.438 112 L N 4.685 125.939 121.223 0.052 0.000 2.319 112 L HA 0.563 4.903 4.340 -0.000 0.000 0.267 112 L C 0.119 177.028 176.870 0.064 0.000 1.011 112 L CA -0.527 54.345 54.840 0.053 0.000 0.818 112 L CB 1.743 43.829 42.059 0.046 0.000 1.316 112 L HN 0.471 nan 8.230 nan 0.000 0.432 113 S N -0.205 115.530 115.700 0.058 0.000 2.498 113 S HA 0.811 5.281 4.470 -0.000 0.000 0.317 113 S C -0.322 174.287 174.600 0.014 0.000 1.090 113 S CA -0.144 58.069 58.200 0.023 0.000 1.089 113 S CB 0.604 63.791 63.200 -0.021 0.000 0.997 113 S HN 0.865 nan 8.310 nan 0.000 0.470 114 T N 1.518 116.072 114.554 -0.000 0.000 2.762 114 T HA 0.508 4.858 4.350 -0.000 0.000 0.272 114 T C 1.097 175.787 174.700 -0.016 0.000 0.982 114 T CA -0.333 61.771 62.100 0.006 0.000 1.013 114 T CB 0.758 69.635 68.868 0.014 0.000 1.309 114 T HN 0.390 nan 8.240 nan 0.000 0.572 115 S N -0.120 115.574 115.700 -0.010 0.000 2.387 115 S HA 0.040 4.510 4.470 -0.000 0.000 0.226 115 S C 1.722 176.311 174.600 -0.017 0.000 1.026 115 S CA 0.523 58.712 58.200 -0.018 0.000 0.972 115 S CB -0.341 62.851 63.200 -0.013 0.000 0.814 115 S HN 0.645 nan 8.310 nan 0.000 0.477 116 K N 1.141 121.536 120.400 -0.008 0.000 2.486 116 K HA 0.224 4.544 4.320 -0.000 0.000 0.194 116 K C 1.003 177.599 176.600 -0.006 0.000 1.033 116 K CA 0.380 56.665 56.287 -0.005 0.000 1.004 116 K CB -0.013 32.488 32.500 0.002 0.000 0.798 116 K HN 0.422 nan 8.250 nan 0.000 0.495 117 G N 0.214 109.005 108.800 -0.015 0.000 2.373 117 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.634 117 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.634 117 G C -0.773 174.123 174.900 -0.007 0.000 1.267 117 G CA -0.914 44.174 45.100 -0.019 0.000 1.008 117 G HN -0.089 nan 8.290 nan 0.000 0.497 118 V N 0.935 120.853 119.914 0.006 0.000 3.003 118 V HA 0.764 4.884 4.120 -0.000 0.000 0.305 118 V C 0.836 176.958 176.094 0.046 0.000 1.078 118 V CA 1.038 63.363 62.300 0.042 0.000 1.083 118 V CB 0.772 32.650 31.823 0.091 0.000 1.039 118 V HN 1.684 nan 8.190 nan 0.000 0.481 119 L N 0.481 121.737 121.223 0.054 0.000 3.025 119 L HA 0.462 4.802 4.340 -0.000 0.000 0.240 119 L C -0.259 176.642 176.870 0.052 0.000 0.985 119 L CA -0.910 53.960 54.840 0.050 0.000 1.029 119 L CB 1.349 43.431 42.059 0.038 0.000 1.519 119 L HN 0.672 nan 8.230 nan 0.000 0.422 120 T N -1.972 112.615 114.554 0.056 0.000 2.616 120 T HA 0.100 4.450 4.350 -0.000 0.000 0.327 120 T C 0.868 175.599 174.700 0.052 0.000 1.049 120 T CA 0.864 63.001 62.100 0.062 0.000 1.022 120 T CB 0.320 69.228 68.868 0.067 0.000 1.009 120 T HN 0.924 nan 8.240 nan 0.000 0.535 121 D N 1.004 121.436 120.400 0.054 0.000 2.084 121 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 121 D C 2.192 178.514 176.300 0.037 0.000 0.981 121 D CA 1.331 55.358 54.000 0.045 0.000 0.841 121 D CB -0.656 40.172 40.800 0.048 0.000 0.997 121 D HN 0.825 nan 8.370 nan 0.000 0.454 122 R N 1.227 121.749 120.500 0.037 0.000 2.170 122 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 122 R C 2.042 178.357 176.300 0.026 0.000 1.145 122 R CA 1.517 57.634 56.100 0.028 0.000 0.984 122 R CB -0.542 29.773 30.300 0.025 0.000 0.869 122 R HN 0.258 nan 8.270 nan 0.000 0.455 123 E N 0.764 120.982 120.200 0.030 0.000 2.028 123 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 123 E C 2.144 178.759 176.600 0.025 0.000 0.988 123 E CA 1.293 57.710 56.400 0.027 0.000 0.799 123 E CB -0.092 29.627 29.700 0.033 0.000 0.755 123 E HN 0.513 nan 8.360 nan 0.000 0.447 124 A N 0.948 123.785 122.820 0.028 0.000 1.898 124 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 124 A C 2.090 179.687 177.584 0.022 0.000 1.181 124 A CA 1.405 53.458 52.037 0.025 0.000 0.620 124 A CB -0.485 18.533 19.000 0.029 0.000 0.819 124 A HN 0.131 nan 8.150 nan 0.000 0.442 125 R N -0.225 120.289 120.500 0.023 0.000 2.139 125 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 125 R C 2.198 178.508 176.300 0.016 0.000 1.145 125 R CA 1.998 58.110 56.100 0.020 0.000 0.976 125 R CB -0.201 30.111 30.300 0.020 0.000 0.866 125 R HN 0.597 nan 8.270 nan 0.000 0.449 126 K N 0.001 120.411 120.400 0.016 0.000 1.984 126 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 126 K C 1.695 178.302 176.600 0.012 0.000 1.046 126 K CA 0.989 57.284 56.287 0.013 0.000 0.934 126 K CB 0.017 32.525 32.500 0.013 0.000 0.717 126 K HN 0.141 nan 8.250 nan 0.000 0.438 127 L N 0.929 122.160 121.223 0.013 0.000 2.642 127 L HA -0.022 4.318 4.340 -0.000 0.000 0.236 127 L C 0.890 177.766 176.870 0.011 0.000 1.169 127 L CA 1.386 56.233 54.840 0.011 0.000 0.851 127 L CB -1.515 40.551 42.059 0.012 0.000 0.968 127 L HN 0.641 nan 8.230 nan 0.000 0.453 128 G N 1.269 110.076 108.800 0.012 0.000 2.350 128 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.298 128 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.298 128 G C 0.207 175.114 174.900 0.013 0.000 1.037 128 G CA 0.610 45.718 45.100 0.012 0.000 1.074 128 G HN 0.415 nan 8.290 nan 0.000 0.511 129 V N -2.986 116.937 119.914 0.016 0.000 3.105 129 V HA 1.110 5.230 4.120 -0.000 0.000 0.311 129 V C 0.560 176.668 176.094 0.024 0.000 1.287 129 V CA -0.013 62.298 62.300 0.017 0.000 1.066 129 V CB 1.858 33.690 31.823 0.015 0.000 1.105 129 V HN 1.584 nan 8.190 nan 0.000 0.462 130 G N -2.032 106.785 108.800 0.029 0.000 2.866 130 G HA2 0.970 4.930 3.960 -0.000 0.000 0.289 130 G HA3 0.970 4.930 3.960 -0.000 0.000 0.289 130 G C -0.332 174.600 174.900 0.054 0.000 1.396 130 G CA -0.177 44.948 45.100 0.042 0.000 0.848 130 G HN 2.023 nan 8.290 nan 0.000 0.515 131 G N -1.430 107.419 108.800 0.082 0.000 2.336 131 G HA2 0.394 4.354 3.960 -0.000 0.000 0.286 131 G HA3 0.394 4.354 3.960 -0.000 0.000 0.286 131 G C -1.286 173.707 174.900 0.154 0.000 1.269 131 G CA -0.454 44.719 45.100 0.122 0.000 0.873 131 G HN 0.697 nan 8.290 nan 0.000 0.494 132 E N 0.149 120.445 120.200 0.160 0.000 2.415 132 E HA 0.172 4.522 4.350 -0.000 0.000 0.260 132 E C 0.105 176.696 176.600 -0.015 0.000 1.016 132 E CA -0.273 56.127 56.400 0.001 0.000 0.924 132 E CB 0.382 30.070 29.700 -0.021 0.000 0.961 132 E HN 0.363 nan 8.360 nan 0.000 0.459 133 L N 6.966 128.153 121.223 -0.060 0.000 2.415 133 L HA 0.019 4.359 4.340 -0.000 0.000 0.269 133 L C 1.058 177.908 176.870 -0.033 0.000 1.244 133 L CA -0.346 54.478 54.840 -0.026 0.000 1.113 133 L CB 0.047 42.090 42.059 -0.026 0.000 1.352 133 L HN 0.835 nan 8.230 nan 0.000 0.433 134 I N 2.743 123.314 120.570 0.000 0.000 2.185 134 I HA -0.273 3.897 4.170 -0.000 0.000 0.246 134 I C 0.923 177.008 176.117 -0.053 0.000 1.088 134 I CA 1.381 62.678 61.300 -0.005 0.000 1.347 134 I CB -0.093 37.933 38.000 0.043 0.000 1.041 134 I HN 0.819 nan 8.210 nan 0.000 0.415 135 C N -3.153 116.115 119.300 -0.053 0.000 2.860 135 C HA 0.325 4.785 4.460 -0.000 0.000 0.329 135 C C -0.331 174.606 174.990 -0.088 0.000 1.210 135 C CA -1.593 57.370 59.018 -0.091 0.000 1.142 135 C CB -0.001 27.656 27.740 -0.139 0.000 1.335 135 C HN 0.317 nan 8.230 nan 0.000 0.493 136 E N 0.365 120.491 120.200 -0.122 0.000 2.359 136 E HA 0.811 5.161 4.350 -0.000 0.000 0.255 136 E C -0.762 175.686 176.600 -0.253 0.000 1.191 136 E CA -0.644 55.699 56.400 -0.094 0.000 0.952 136 E CB 1.582 31.264 29.700 -0.030 0.000 1.152 136 E HN 0.790 nan 8.360 nan 0.000 0.496 137 V N 0.854 120.632 119.914 -0.226 0.000 2.901 137 V HA 0.251 4.371 4.120 -0.000 0.000 0.257 137 V C -1.476 174.492 176.094 -0.210 0.000 1.709 137 V CA -0.890 61.126 62.300 -0.473 0.000 0.926 137 V CB 1.186 32.661 31.823 -0.580 0.000 1.291 137 V HN 0.844 nan 8.190 nan 0.000 0.460 138 W N 0.000 121.115 121.300 -0.309 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.301 57.345 -0.073 0.000 1.226 138 W CB 0.000 29.497 29.460 0.062 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535