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 3mc1_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLYNYVLFDL DGTLTDSAEG ITKSVKYSLN KFDIQVEDLS SLNKFVGPPL DATA SEQUENCE KTSFXEYYNF DEETATVAID YYRDYFKAKG XFENKVYDGI EALLSSLKDY DATA SEQUENCE GFHLVVATSK PTVFSKQILE HFKLAFYFDA IVGSSLDGKL STKEDVIRYA DATA SEQUENCE XESLNIKSDD AIXIGDREYD VIGALKNNLP SIGVTYGFGS YEELKNAGAN DATA SEQUENCE YIVNSVDELH KKILEL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.688 174.600 0.146 0.000 1.055 0 S CA 0.000 58.270 58.200 0.117 0.000 1.107 0 S CB 0.000 63.284 63.200 0.140 0.000 0.593 1 L N 1.260 122.527 121.223 0.074 0.000 2.418 1 L HA 0.812 5.153 4.340 0.001 0.000 0.274 1 L C -0.319 176.601 176.870 0.083 0.000 1.135 1 L CA -0.262 54.577 54.840 -0.001 0.000 0.870 1 L CB -0.951 41.081 42.059 -0.044 0.000 1.154 1 L HN 0.451 nan 8.230 nan 0.000 0.462 2 Y N 1.177 121.543 120.300 0.111 0.000 2.485 2 Y HA 0.627 5.177 4.550 0.001 0.000 0.345 2 Y C 0.244 176.271 175.900 0.212 0.000 0.998 2 Y CA -1.222 56.969 58.100 0.152 0.000 1.059 2 Y CB 1.106 39.654 38.460 0.146 0.000 1.234 2 Y HN 0.531 nan 8.280 nan 0.000 0.461 3 N N 0.840 119.729 118.700 0.315 0.000 2.282 3 N HA 0.053 4.794 4.740 0.001 0.000 0.185 3 N C -1.172 174.470 175.510 0.220 0.000 1.099 3 N CA 0.370 53.519 53.050 0.164 0.000 0.878 3 N CB 0.428 38.890 38.487 -0.041 0.000 0.993 3 N HN 0.630 nan 8.380 nan 0.000 0.481 4 Y N 0.150 120.712 120.300 0.436 0.000 2.429 4 Y HA 0.473 5.023 4.550 0.001 0.000 0.342 4 Y C -0.106 175.946 175.900 0.253 0.000 1.004 4 Y CA -0.860 57.441 58.100 0.335 0.000 1.075 4 Y CB 2.072 40.646 38.460 0.190 0.000 1.214 4 Y HN -0.370 nan 8.280 nan 0.000 0.455 5 V N 5.085 125.179 119.914 0.302 0.000 2.447 5 V HA 0.324 4.444 4.120 0.001 0.000 0.292 5 V C -0.873 175.216 176.094 -0.009 0.000 1.021 5 V CA -0.710 61.578 62.300 -0.020 0.000 0.850 5 V CB 1.189 32.877 31.823 -0.225 0.000 1.005 5 V HN 0.474 nan 8.190 nan 0.000 0.426 6 L N 5.484 126.644 121.223 -0.106 0.000 2.307 6 L HA 0.646 4.987 4.340 0.001 0.000 0.282 6 L C -0.552 176.221 176.870 -0.161 0.000 1.051 6 L CA 0.327 55.172 54.840 0.008 0.000 0.804 6 L CB 0.977 43.049 42.059 0.022 0.000 1.197 6 L HN 0.418 nan 8.230 nan 0.000 0.431 7 F N 0.471 120.485 119.950 0.107 0.000 2.551 7 F HA 0.371 4.899 4.527 0.001 0.000 0.316 7 F C 0.272 176.104 175.800 0.055 0.000 1.089 7 F CA -0.957 57.098 58.000 0.091 0.000 0.915 7 F CB 1.776 40.868 39.000 0.153 0.000 1.186 7 F HN 0.405 nan 8.300 nan 0.000 0.456 8 D N 0.887 121.440 120.400 0.254 0.000 2.411 8 D HA 0.247 4.887 4.640 0.001 0.000 0.251 8 D C 0.333 176.745 176.300 0.187 0.000 1.201 8 D CA -0.169 53.934 54.000 0.171 0.000 0.996 8 D CB 1.210 42.095 40.800 0.142 0.000 1.101 8 D HN 0.377 nan 8.370 nan 0.000 0.504 9 L N 0.575 121.885 121.223 0.144 0.000 2.327 9 L HA 0.291 4.632 4.340 0.001 0.000 0.192 9 L C -0.229 176.765 176.870 0.206 0.000 1.158 9 L CA 0.861 55.786 54.840 0.141 0.000 0.813 9 L CB -0.647 41.474 42.059 0.103 0.000 1.021 9 L HN 0.362 nan 8.230 nan 0.000 0.481 10 D N 0.750 121.270 120.400 0.200 0.000 2.450 10 D HA 0.340 4.981 4.640 0.001 0.000 0.247 10 D C 1.101 177.631 176.300 0.382 0.000 1.162 10 D CA 1.214 55.365 54.000 0.252 0.000 0.879 10 D CB 0.596 41.489 40.800 0.155 0.000 1.163 10 D HN 0.663 nan 8.370 nan 0.000 0.472 11 G N 2.162 111.338 108.800 0.628 0.000 2.179 11 G HA2 -0.324 3.636 3.960 0.001 0.000 0.260 11 G HA3 -0.324 3.636 3.960 0.001 0.000 0.260 11 G C 1.036 176.158 174.900 0.369 0.000 0.977 11 G CA 0.816 46.343 45.100 0.712 0.000 0.641 11 G HN 0.554 nan 8.290 nan 0.000 0.533 12 T N -0.773 114.029 114.554 0.414 0.000 3.174 12 T HA 0.344 4.695 4.350 0.001 0.000 0.252 12 T C 2.216 177.199 174.700 0.472 0.000 0.984 12 T CA 0.862 63.135 62.100 0.290 0.000 1.113 12 T CB 0.122 69.141 68.868 0.252 0.000 1.088 12 T HN 0.148 nan 8.240 nan 0.000 0.442 13 L N 1.396 122.867 121.223 0.414 0.000 2.388 13 L HA 0.283 4.623 4.340 0.001 0.000 0.209 13 L C 0.896 177.950 176.870 0.306 0.000 1.061 13 L CA 0.537 55.563 54.840 0.309 0.000 0.834 13 L CB 0.168 42.311 42.059 0.140 0.000 1.029 13 L HN 0.314 nan 8.230 nan 0.000 0.473 14 T N -4.043 110.653 114.554 0.237 0.000 2.876 14 T HA 0.284 4.635 4.350 0.001 0.000 0.289 14 T C -0.782 173.779 174.700 -0.232 0.000 1.014 14 T CA -0.731 61.303 62.100 -0.110 0.000 0.986 14 T CB 2.501 71.313 68.868 -0.092 0.000 1.021 14 T HN -0.157 nan 8.240 nan 0.000 0.458 15 D N 2.036 122.016 120.400 -0.700 0.000 2.494 15 D HA 0.236 4.876 4.640 0.001 0.000 0.217 15 D C 0.957 177.249 176.300 -0.014 0.000 1.153 15 D CA -0.526 53.221 54.000 -0.422 0.000 0.954 15 D CB 0.238 40.678 40.800 -0.601 0.000 1.034 15 D HN 0.600 nan 8.370 nan 0.000 0.518 16 S N 1.451 117.245 115.700 0.156 0.000 2.557 16 S HA 0.243 4.713 4.470 0.001 0.000 0.223 16 S C 1.879 176.544 174.600 0.108 0.000 0.969 16 S CA 0.022 58.303 58.200 0.134 0.000 0.927 16 S CB 0.653 63.951 63.200 0.163 0.000 0.806 16 S HN 0.351 nan 8.310 nan 0.000 0.489 17 A N 2.706 125.598 122.820 0.121 0.000 1.903 17 A HA -0.238 4.083 4.320 0.001 0.000 0.219 17 A C 2.132 179.757 177.584 0.068 0.000 1.191 17 A CA 1.949 53.998 52.037 0.020 0.000 0.638 17 A CB -0.879 18.240 19.000 0.199 0.000 0.823 17 A HN 0.697 nan 8.150 nan 0.000 0.451 18 E N -0.667 119.596 120.200 0.105 0.000 2.033 18 E HA -0.157 4.194 4.350 0.001 0.000 0.199 18 E C 2.100 178.760 176.600 0.099 0.000 1.011 18 E CA 1.514 57.970 56.400 0.093 0.000 0.815 18 E CB -0.621 29.136 29.700 0.095 0.000 0.755 18 E HN 0.460 nan 8.360 nan 0.000 0.451 19 G N 0.894 109.765 108.800 0.118 0.000 2.422 19 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 19 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 19 G C 1.631 176.651 174.900 0.200 0.000 1.146 19 G CA 0.981 46.170 45.100 0.149 0.000 0.769 19 G HN 0.298 nan 8.290 nan 0.000 0.547 20 I N 1.449 122.129 120.570 0.183 0.000 2.233 20 I HA -0.143 4.028 4.170 0.001 0.000 0.243 20 I C 3.209 179.367 176.117 0.069 0.000 1.093 20 I CA 1.698 63.089 61.300 0.151 0.000 1.380 20 I CB -0.566 37.501 38.000 0.111 0.000 1.067 20 I HN 0.301 nan 8.210 nan 0.000 0.413 21 T N -1.348 113.220 114.554 0.023 0.000 2.867 21 T HA -0.151 4.199 4.350 0.001 0.000 0.268 21 T C 1.834 176.503 174.700 -0.051 0.000 1.057 21 T CA 0.968 63.053 62.100 -0.026 0.000 1.136 21 T CB -0.283 68.579 68.868 -0.009 0.000 0.874 21 T HN 0.266 nan 8.240 nan 0.000 0.466 22 K N 0.947 121.324 120.400 -0.039 0.000 2.097 22 K HA 0.055 4.376 4.320 0.001 0.000 0.205 22 K C 2.763 179.192 176.600 -0.285 0.000 1.050 22 K CA 1.269 57.468 56.287 -0.148 0.000 0.938 22 K CB -0.120 32.321 32.500 -0.098 0.000 0.718 22 K HN 0.309 nan 8.250 nan 0.000 0.442 23 S N 0.576 116.180 115.700 -0.161 0.000 2.383 23 S HA -0.083 4.387 4.470 0.001 0.000 0.227 23 S C 2.044 176.656 174.600 0.020 0.000 1.026 23 S CA 0.897 58.977 58.200 -0.200 0.000 0.981 23 S CB -0.051 62.717 63.200 -0.719 0.000 0.818 23 S HN 0.028 nan 8.310 nan 0.000 0.472 24 V N 2.202 122.156 119.914 0.067 0.000 2.358 24 V HA -0.145 3.976 4.120 0.001 0.000 0.246 24 V C 2.418 178.519 176.094 0.013 0.000 1.047 24 V CA 1.655 64.005 62.300 0.082 0.000 1.035 24 V CB -0.530 31.050 31.823 -0.404 0.000 0.658 24 V HN 0.439 nan 8.190 nan 0.000 0.452 25 K N -0.503 119.859 120.400 -0.063 0.000 2.057 25 K HA -0.259 4.062 4.320 0.001 0.000 0.207 25 K C 2.285 178.848 176.600 -0.062 0.000 1.049 25 K CA 2.033 58.279 56.287 -0.067 0.000 0.931 25 K CB -0.359 32.093 32.500 -0.080 0.000 0.714 25 K HN 0.535 nan 8.250 nan 0.000 0.440 26 Y N 1.045 121.229 120.300 -0.192 0.000 2.181 26 Y HA -0.219 4.331 4.550 0.001 0.000 0.288 26 Y C 2.577 178.414 175.900 -0.105 0.000 1.146 26 Y CA 2.031 60.006 58.100 -0.209 0.000 1.164 26 Y CB -0.577 37.681 38.460 -0.336 0.000 0.982 26 Y HN 0.122 nan 8.280 nan 0.000 0.515 27 S N -0.174 115.518 115.700 -0.015 0.000 2.355 27 S HA -0.141 4.329 4.470 0.001 0.000 0.222 27 S C 2.031 176.667 174.600 0.059 0.000 1.031 27 S CA 1.475 59.706 58.200 0.053 0.000 0.993 27 S CB -0.607 62.843 63.200 0.416 0.000 0.859 27 S HN 0.538 nan 8.310 nan 0.000 0.453 28 L N 1.541 122.837 121.223 0.121 0.000 2.083 28 L HA -0.091 4.249 4.340 0.001 0.000 0.209 28 L C 2.226 179.127 176.870 0.051 0.000 1.083 28 L CA 1.142 56.072 54.840 0.152 0.000 0.752 28 L CB -0.777 41.247 42.059 -0.058 0.000 0.899 28 L HN 0.292 nan 8.230 nan 0.000 0.433 29 N N -0.053 118.579 118.700 -0.114 0.000 2.364 29 N HA -0.143 4.597 4.740 0.001 0.000 0.183 29 N C 1.610 176.952 175.510 -0.280 0.000 1.022 29 N CA 0.864 53.814 53.050 -0.168 0.000 0.883 29 N CB -0.132 38.235 38.487 -0.200 0.000 0.965 29 N HN 0.177 nan 8.380 nan 0.000 0.438 30 K N -0.296 119.808 120.400 -0.494 0.000 2.365 30 K HA 0.051 4.372 4.320 0.001 0.000 0.199 30 K C 0.437 176.645 176.600 -0.652 0.000 1.045 30 K CA 0.420 56.253 56.287 -0.757 0.000 0.962 30 K CB -0.127 31.541 32.500 -1.386 0.000 0.759 30 K HN 0.259 nan 8.250 nan 0.000 0.469 31 F N 0.694 120.557 119.950 -0.146 0.000 2.639 31 F HA 0.100 4.628 4.527 0.001 0.000 0.302 31 F C -0.275 175.516 175.800 -0.017 0.000 1.097 31 F CA -0.628 57.352 58.000 -0.034 0.000 1.294 31 F CB -0.075 38.975 39.000 0.082 0.000 1.027 31 F HN 0.009 nan 8.300 nan 0.000 0.550 32 D N 0.351 120.775 120.400 0.040 0.000 3.012 32 D HA -0.222 4.419 4.640 0.001 0.000 0.222 32 D C -0.243 176.096 176.300 0.066 0.000 1.167 32 D CA 0.611 54.627 54.000 0.026 0.000 0.854 32 D CB -1.392 39.427 40.800 0.032 0.000 1.107 32 D HN 0.256 nan 8.370 nan 0.000 0.421 33 I N 1.108 121.732 120.570 0.091 0.000 2.304 33 I HA 0.139 4.310 4.170 0.001 0.000 0.291 33 I C 0.606 176.750 176.117 0.044 0.000 1.018 33 I CA -0.663 60.691 61.300 0.090 0.000 1.260 33 I CB 0.870 38.921 38.000 0.085 0.000 1.390 33 I HN -0.102 nan 8.210 nan 0.000 0.475 34 Q N 5.585 125.415 119.800 0.050 0.000 2.205 34 Q HA 0.575 4.915 4.340 0.001 0.000 0.249 34 Q C -0.439 175.591 176.000 0.050 0.000 0.948 34 Q CA -0.658 55.163 55.803 0.030 0.000 0.895 34 Q CB 2.849 31.602 28.738 0.024 0.000 1.249 34 Q HN 0.555 nan 8.270 nan 0.000 0.458 35 V N -0.555 119.379 119.914 0.034 0.000 2.577 35 V HA 0.298 4.419 4.120 0.001 0.000 0.303 35 V C 1.099 177.212 176.094 0.031 0.000 1.042 35 V CA -0.680 61.648 62.300 0.047 0.000 0.872 35 V CB 1.864 33.711 31.823 0.041 0.000 0.998 35 V HN 0.841 nan 8.190 nan 0.000 0.423 36 E N 4.031 124.253 120.200 0.037 0.000 2.023 36 E HA -0.164 4.187 4.350 0.001 0.000 0.196 36 E C 0.113 176.727 176.600 0.024 0.000 1.003 36 E CA 2.052 58.469 56.400 0.028 0.000 0.809 36 E CB -0.251 29.466 29.700 0.030 0.000 0.755 36 E HN 1.007 nan 8.360 nan 0.000 0.449 37 D N -0.677 119.739 120.400 0.028 0.000 2.857 37 D HA 0.150 4.790 4.640 0.001 0.000 0.227 37 D C 1.220 177.536 176.300 0.027 0.000 1.192 37 D CA -0.648 53.367 54.000 0.026 0.000 0.857 37 D CB 1.158 41.976 40.800 0.030 0.000 1.645 37 D HN 0.070 nan 8.370 nan 0.000 0.482 38 L N 1.026 122.263 121.223 0.022 0.000 2.051 38 L HA -0.248 4.093 4.340 0.001 0.000 0.214 38 L C 2.556 179.447 176.870 0.035 0.000 1.076 38 L CA 1.781 56.632 54.840 0.019 0.000 0.758 38 L CB -0.671 41.400 42.059 0.020 0.000 0.890 38 L HN 0.507 nan 8.230 nan 0.000 0.433 39 S N -0.083 115.648 115.700 0.051 0.000 2.407 39 S HA -0.235 4.235 4.470 0.001 0.000 0.235 39 S C 2.098 176.735 174.600 0.061 0.000 1.036 39 S CA 1.732 59.974 58.200 0.071 0.000 1.013 39 S CB -0.305 62.938 63.200 0.072 0.000 0.820 39 S HN 0.666 nan 8.310 nan 0.000 0.476 40 S N 0.234 115.961 115.700 0.045 0.000 2.555 40 S HA 0.155 4.625 4.470 0.001 0.000 0.230 40 S C 1.241 175.861 174.600 0.033 0.000 0.978 40 S CA 0.389 58.610 58.200 0.035 0.000 0.934 40 S CB -0.390 62.832 63.200 0.037 0.000 0.766 40 S HN 0.589 nan 8.310 nan 0.000 0.533 41 L N 0.704 121.954 121.223 0.044 0.000 2.769 41 L HA 0.337 4.677 4.340 0.001 0.000 0.240 41 L C 1.293 178.211 176.870 0.081 0.000 1.163 41 L CA -0.265 54.620 54.840 0.075 0.000 0.962 41 L CB -0.329 41.713 42.059 -0.028 0.000 1.258 41 L HN 0.136 nan 8.230 nan 0.000 0.513 42 N N 1.546 120.274 118.700 0.047 0.000 2.205 42 N HA -0.176 4.564 4.740 0.001 0.000 0.186 42 N C 1.909 177.416 175.510 -0.005 0.000 1.015 42 N CA 0.998 54.061 53.050 0.022 0.000 0.862 42 N CB -0.070 38.512 38.487 0.159 0.000 0.986 42 N HN 0.377 nan 8.380 nan 0.000 0.429 43 K N 0.005 120.397 120.400 -0.013 0.000 2.360 43 K HA -0.101 4.220 4.320 0.001 0.000 0.201 43 K C 1.145 177.681 176.600 -0.108 0.000 1.046 43 K CA 0.888 57.131 56.287 -0.074 0.000 0.945 43 K CB -0.722 31.619 32.500 -0.266 0.000 0.750 43 K HN 0.213 nan 8.250 nan 0.000 0.464 44 F N 1.646 121.482 119.950 -0.191 0.000 2.748 44 F HA 0.033 4.561 4.527 0.001 0.000 0.299 44 F C 0.662 176.357 175.800 -0.174 0.000 1.154 44 F CA -0.012 57.881 58.000 -0.178 0.000 1.446 44 F CB 0.453 39.331 39.000 -0.203 0.000 1.112 44 F HN -0.291 nan 8.300 nan 0.000 0.584 45 V N 0.543 120.419 119.914 -0.062 0.000 2.372 45 V HA 0.517 4.637 4.120 0.001 0.000 0.261 45 V C 0.766 176.818 176.094 -0.070 0.000 1.055 45 V CA 0.704 62.890 62.300 -0.189 0.000 0.930 45 V CB 0.192 31.603 31.823 -0.686 0.000 1.031 45 V HN 0.532 nan 8.190 nan 0.000 0.479 46 G N 6.234 115.016 108.800 -0.030 0.000 3.038 46 G HA2 -0.099 3.862 3.960 0.001 0.000 0.197 46 G HA3 -0.099 3.862 3.960 0.001 0.000 0.197 46 G C -2.148 172.706 174.900 -0.076 0.000 1.925 46 G CA -0.099 45.016 45.100 0.023 0.000 1.405 46 G HN 0.628 nan 8.290 nan 0.000 0.524 47 P HA 0.445 nan 4.420 nan 0.000 0.274 47 P C -2.864 174.263 177.300 -0.289 0.000 1.246 47 P CA -0.944 61.881 63.100 -0.457 0.000 0.795 47 P CB 0.236 31.426 31.700 -0.851 0.000 1.006 48 P HA 0.110 nan 4.420 nan 0.000 0.265 48 P C 1.306 178.505 177.300 -0.168 0.000 1.193 48 P CA 0.158 63.154 63.100 -0.175 0.000 0.765 48 P CB 0.232 31.844 31.700 -0.146 0.000 0.823 49 L N 2.508 123.652 121.223 -0.132 0.000 2.043 49 L HA -0.257 4.084 4.340 0.001 0.000 0.212 49 L C 2.400 179.305 176.870 0.059 0.000 1.075 49 L CA 1.824 56.609 54.840 -0.092 0.000 0.752 49 L CB -0.595 41.394 42.059 -0.117 0.000 0.891 49 L HN 0.507 nan 8.230 nan 0.000 0.432 50 K N 0.045 120.495 120.400 0.083 0.000 2.020 50 K HA -0.252 4.069 4.320 0.001 0.000 0.212 50 K C 2.187 178.826 176.600 0.064 0.000 1.050 50 K CA 2.340 58.708 56.287 0.136 0.000 0.929 50 K CB -0.228 32.305 32.500 0.055 0.000 0.714 50 K HN 0.459 nan 8.250 nan 0.000 0.443 51 T N -1.566 112.952 114.554 -0.060 0.000 2.720 51 T HA -0.120 4.230 4.350 0.001 0.000 0.268 51 T C 2.068 176.640 174.700 -0.213 0.000 1.037 51 T CA 1.992 64.010 62.100 -0.137 0.000 1.144 51 T CB -0.386 68.358 68.868 -0.207 0.000 0.864 51 T HN 0.148 nan 8.240 nan 0.000 0.444 52 S N 0.859 116.400 115.700 -0.265 0.000 2.357 52 S HA 0.214 4.685 4.470 0.001 0.000 0.221 52 S C 0.660 175.145 174.600 -0.193 0.000 1.031 52 S CA 0.231 58.163 58.200 -0.447 0.000 0.982 52 S CB -0.489 62.163 63.200 -0.914 0.000 0.853 52 S HN 0.459 nan 8.310 nan 0.000 0.458 56 Y N -0.888 119.261 120.300 -0.252 0.000 2.523 56 Y HA 0.188 4.739 4.550 0.001 0.000 0.279 56 Y C 0.882 176.287 175.900 -0.825 0.000 1.139 56 Y CA 0.839 58.669 58.100 -0.450 0.000 1.296 56 Y CB 0.327 38.537 38.460 -0.418 0.000 1.045 56 Y HN 0.152 nan 8.280 nan 0.000 0.538 57 Y N -0.992 119.229 120.300 -0.131 0.000 2.717 57 Y HA 0.222 4.772 4.550 0.001 0.000 0.250 57 Y C 0.303 175.921 175.900 -0.470 0.000 1.149 57 Y CA -1.085 56.772 58.100 -0.406 0.000 1.211 57 Y CB -0.108 37.857 38.460 -0.825 0.000 1.289 57 Y HN -0.023 nan 8.280 nan 0.000 0.552 58 N N -0.003 118.594 118.700 -0.171 0.000 2.678 58 N HA -0.223 4.517 4.740 0.001 0.000 0.249 58 N C -0.611 174.942 175.510 0.072 0.000 1.119 58 N CA 0.943 53.957 53.050 -0.060 0.000 0.718 58 N CB -1.412 37.049 38.487 -0.043 0.000 1.060 58 N HN 0.165 nan 8.380 nan 0.000 0.552 59 F N 1.657 121.638 119.950 0.050 0.000 2.496 59 F HA 0.098 4.625 4.527 0.001 0.000 0.344 59 F C 1.668 177.461 175.800 -0.011 0.000 1.155 59 F CA -1.001 56.992 58.000 -0.011 0.000 1.302 59 F CB 0.290 39.261 39.000 -0.050 0.000 1.159 59 F HN 0.077 nan 8.300 nan 0.000 0.595 60 D N -0.122 120.382 120.400 0.174 0.000 2.466 60 D HA 0.163 4.804 4.640 0.001 0.000 0.262 60 D C 0.958 177.290 176.300 0.053 0.000 1.177 60 D CA -0.447 53.600 54.000 0.078 0.000 1.035 60 D CB 0.302 41.124 40.800 0.036 0.000 1.105 60 D HN 0.452 nan 8.370 nan 0.000 0.551 61 E N -0.275 119.940 120.200 0.025 0.000 2.048 61 E HA -0.322 4.029 4.350 0.001 0.000 0.202 61 E C 1.811 178.402 176.600 -0.016 0.000 1.021 61 E CA 2.458 58.864 56.400 0.010 0.000 0.825 61 E CB -0.282 29.417 29.700 -0.002 0.000 0.756 61 E HN 0.719 nan 8.360 nan 0.000 0.454 62 E N -1.185 118.995 120.200 -0.034 0.000 2.110 62 E HA -0.184 4.167 4.350 0.001 0.000 0.193 62 E C 1.969 178.501 176.600 -0.113 0.000 0.988 62 E CA 1.729 58.092 56.400 -0.061 0.000 0.804 62 E CB -0.480 29.189 29.700 -0.052 0.000 0.745 62 E HN 0.172 nan 8.360 nan 0.000 0.458 63 T N 0.887 115.349 114.554 -0.153 0.000 2.821 63 T HA 0.006 4.356 4.350 0.001 0.000 0.267 63 T C 2.015 176.444 174.700 -0.453 0.000 1.046 63 T CA 1.208 63.100 62.100 -0.346 0.000 1.139 63 T CB -0.198 68.375 68.868 -0.492 0.000 0.871 63 T HN 0.412 nan 8.240 nan 0.000 0.454 64 A N 1.342 124.048 122.820 -0.190 0.000 1.969 64 A HA -0.084 4.236 4.320 0.001 0.000 0.218 64 A C 2.513 180.040 177.584 -0.094 0.000 1.169 64 A CA 1.759 53.773 52.037 -0.039 0.000 0.635 64 A CB -1.105 18.007 19.000 0.187 0.000 0.810 64 A HN 0.446 nan 8.150 nan 0.000 0.445 65 T N -0.433 114.068 114.554 -0.087 0.000 2.821 65 T HA -0.087 4.263 4.350 0.001 0.000 0.267 65 T C 1.842 176.455 174.700 -0.144 0.000 1.046 65 T CA 1.481 63.534 62.100 -0.078 0.000 1.139 65 T CB -0.276 68.553 68.868 -0.065 0.000 0.871 65 T HN 0.168 nan 8.240 nan 0.000 0.454 66 V N 1.612 121.398 119.914 -0.212 0.000 2.358 66 V HA -0.109 4.011 4.120 0.001 0.000 0.246 66 V C 2.881 178.724 176.094 -0.418 0.000 1.047 66 V CA 1.577 63.681 62.300 -0.327 0.000 1.035 66 V CB -1.135 30.530 31.823 -0.264 0.000 0.658 66 V HN 0.505 nan 8.190 nan 0.000 0.452 67 A N -0.109 122.554 122.820 -0.261 0.000 1.933 67 A HA -0.183 4.138 4.320 0.001 0.000 0.218 67 A C 2.178 179.651 177.584 -0.185 0.000 1.175 67 A CA 1.869 53.762 52.037 -0.241 0.000 0.628 67 A CB -0.556 17.891 19.000 -0.923 0.000 0.814 67 A HN 0.516 nan 8.150 nan 0.000 0.444 68 I N -0.232 120.272 120.570 -0.109 0.000 2.315 68 I HA -0.220 3.951 4.170 0.001 0.000 0.248 68 I C 1.776 177.999 176.117 0.176 0.000 1.117 68 I CA 1.351 62.724 61.300 0.122 0.000 1.404 68 I CB -0.391 37.663 38.000 0.090 0.000 1.071 68 I HN 0.268 nan 8.210 nan 0.000 0.419 69 D N 0.191 120.605 120.400 0.024 0.000 2.117 69 D HA -0.187 4.454 4.640 0.001 0.000 0.197 69 D C 2.099 178.509 176.300 0.183 0.000 0.987 69 D CA 1.486 55.515 54.000 0.048 0.000 0.829 69 D CB -0.236 40.497 40.800 -0.112 0.000 0.961 69 D HN 0.299 nan 8.370 nan 0.000 0.460 70 Y N 0.147 120.560 120.300 0.188 0.000 2.181 70 Y HA -0.196 4.354 4.550 0.001 0.000 0.288 70 Y C 2.349 178.524 175.900 0.458 0.000 1.146 70 Y CA 0.279 58.537 58.100 0.264 0.000 1.164 70 Y CB -1.296 37.199 38.460 0.059 0.000 0.982 70 Y HN 0.109 nan 8.280 nan 0.000 0.515 71 Y N 1.060 121.626 120.300 0.444 0.000 2.114 71 Y HA -0.322 4.228 4.550 0.001 0.000 0.282 71 Y C 2.462 178.569 175.900 0.345 0.000 1.165 71 Y CA 2.032 60.375 58.100 0.406 0.000 1.148 71 Y CB -0.301 38.378 38.460 0.365 0.000 0.972 71 Y HN -0.048 nan 8.280 nan 0.000 0.504 72 R N 0.267 121.118 120.500 0.585 0.000 2.115 72 R HA -0.147 4.193 4.340 0.001 0.000 0.230 72 R C 1.750 178.191 176.300 0.235 0.000 1.111 72 R CA 1.281 57.637 56.100 0.426 0.000 0.976 72 R CB -0.311 30.276 30.300 0.477 0.000 0.870 72 R HN 0.474 nan 8.270 nan 0.000 0.445 73 D N -0.182 120.363 120.400 0.241 0.000 2.149 73 D HA -0.225 4.415 4.640 0.001 0.000 0.198 73 D C 1.517 177.796 176.300 -0.035 0.000 0.990 73 D CA 1.405 55.483 54.000 0.130 0.000 0.839 73 D CB -0.163 40.766 40.800 0.215 0.000 0.948 73 D HN 0.294 nan 8.370 nan 0.000 0.460 74 Y N -0.421 119.740 120.300 -0.232 0.000 2.301 74 Y HA -0.019 4.532 4.550 0.001 0.000 0.295 74 Y C 2.085 177.811 175.900 -0.290 0.000 1.119 74 Y CA 0.494 58.364 58.100 -0.382 0.000 1.162 74 Y CB -0.307 37.804 38.460 -0.581 0.000 1.046 74 Y HN -0.160 nan 8.280 nan 0.000 0.538 75 F N 2.255 121.993 119.950 -0.352 0.000 2.102 75 F HA -0.164 4.364 4.527 0.001 0.000 0.298 75 F C 2.467 177.900 175.800 -0.612 0.000 1.105 75 F CA 2.259 59.940 58.000 -0.532 0.000 1.239 75 F CB -0.445 38.175 39.000 -0.634 0.000 0.991 75 F HN 0.092 nan 8.300 nan 0.000 0.474 76 K N 0.053 120.206 120.400 -0.413 0.000 2.211 76 K HA -0.080 4.240 4.320 0.001 0.000 0.204 76 K C 1.720 178.076 176.600 -0.407 0.000 1.047 76 K CA 1.552 57.589 56.287 -0.416 0.000 0.935 76 K CB -0.531 31.968 32.500 -0.001 0.000 0.728 76 K HN 0.297 nan 8.250 nan 0.000 0.452 77 A N 0.283 122.870 122.820 -0.389 0.000 2.167 77 A HA 0.185 4.505 4.320 0.001 0.000 0.208 77 A C 1.572 179.002 177.584 -0.257 0.000 1.198 77 A CA -0.078 51.812 52.037 -0.246 0.000 0.863 77 A CB 0.446 19.331 19.000 -0.192 0.000 0.904 77 A HN 0.159 nan 8.150 nan 0.000 0.484 78 K N -0.958 119.088 120.400 -0.591 0.000 2.606 78 K HA 0.177 4.498 4.320 0.001 0.000 0.199 78 K C 1.290 177.520 176.600 -0.618 0.000 1.403 78 K CA 0.560 56.514 56.287 -0.555 0.000 1.011 78 K CB -0.304 31.651 32.500 -0.910 0.000 1.623 78 K HN 0.307 nan 8.250 nan 0.000 0.512 82 E N 2.538 122.760 120.200 0.036 0.000 1.972 82 E HA 0.215 4.566 4.350 0.001 0.000 0.292 82 E C -0.331 176.339 176.600 0.116 0.000 1.193 82 E CA -0.049 56.402 56.400 0.085 0.000 1.228 82 E CB -0.107 29.632 29.700 0.065 0.000 1.167 82 E HN 0.100 nan 8.360 nan 0.000 0.479 83 N N 1.713 120.538 118.700 0.208 0.000 2.732 83 N HA 0.417 5.158 4.740 0.001 0.000 0.259 83 N C -1.431 174.212 175.510 0.222 0.000 1.402 83 N CA -0.565 52.625 53.050 0.233 0.000 0.829 83 N CB 1.748 40.472 38.487 0.395 0.000 1.495 83 N HN 0.038 nan 8.380 nan 0.000 0.511 84 K N 0.135 120.481 120.400 -0.089 0.000 2.562 84 K HA 0.408 4.729 4.320 0.001 0.000 0.267 84 K C -1.373 174.897 176.600 -0.550 0.000 0.938 84 K CA -0.707 55.421 56.287 -0.265 0.000 0.840 84 K CB 2.389 34.810 32.500 -0.131 0.000 1.390 84 K HN 0.140 nan 8.250 nan 0.000 0.428 85 V N 2.623 122.192 119.914 -0.575 0.000 2.509 85 V HA 0.215 4.335 4.120 0.001 0.000 0.284 85 V C -0.507 175.446 176.094 -0.234 0.000 1.047 85 V CA -0.537 61.507 62.300 -0.428 0.000 0.952 85 V CB 0.229 31.860 31.823 -0.321 0.000 0.988 85 V HN 0.526 nan 8.190 nan 0.000 0.469 86 Y N 2.325 122.569 120.300 -0.094 0.000 2.597 86 Y HA 0.051 4.601 4.550 0.001 0.000 0.336 86 Y C 1.109 176.937 175.900 -0.121 0.000 1.216 86 Y CA -0.029 58.013 58.100 -0.097 0.000 1.463 86 Y CB 0.051 38.440 38.460 -0.120 0.000 1.303 86 Y HN 0.599 nan 8.280 nan 0.000 0.576 87 D N 1.696 122.128 120.400 0.054 0.000 2.488 87 D HA 0.162 4.802 4.640 0.001 0.000 0.238 87 D C 1.238 177.513 176.300 -0.043 0.000 1.138 87 D CA 1.653 55.650 54.000 -0.005 0.000 0.873 87 D CB 0.900 41.693 40.800 -0.012 0.000 1.183 87 D HN 0.871 nan 8.370 nan 0.000 0.458 88 G N 1.988 110.768 108.800 -0.033 0.000 2.253 88 G HA2 -0.306 3.655 3.960 0.001 0.000 0.251 88 G HA3 -0.306 3.655 3.960 0.001 0.000 0.251 88 G C 1.241 176.117 174.900 -0.040 0.000 0.998 88 G CA 0.112 45.187 45.100 -0.041 0.000 0.621 88 G HN 0.483 nan 8.290 nan 0.000 0.524 89 I N 1.532 122.079 120.570 -0.038 0.000 2.127 89 I HA -0.107 4.064 4.170 0.001 0.000 0.241 89 I C 2.507 178.558 176.117 -0.110 0.000 1.075 89 I CA 2.438 63.709 61.300 -0.047 0.000 1.334 89 I CB -1.038 36.964 38.000 0.005 0.000 1.040 89 I HN 0.615 nan 8.210 nan 0.000 0.405 90 E N 0.920 121.067 120.200 -0.089 0.000 2.110 90 E HA -0.208 4.143 4.350 0.001 0.000 0.193 90 E C 2.271 178.748 176.600 -0.205 0.000 0.988 90 E CA 1.447 57.748 56.400 -0.166 0.000 0.804 90 E CB 0.019 29.719 29.700 -0.000 0.000 0.745 90 E HN 0.426 nan 8.360 nan 0.000 0.458 91 A N 1.063 123.834 122.820 -0.081 0.000 1.908 91 A HA -0.189 4.132 4.320 0.001 0.000 0.218 91 A C 2.159 179.729 177.584 -0.024 0.000 1.181 91 A CA 1.500 53.517 52.037 -0.034 0.000 0.627 91 A CB -0.778 18.221 19.000 -0.002 0.000 0.818 91 A HN 0.417 nan 8.150 nan 0.000 0.445 92 L N -0.038 121.171 121.223 -0.022 0.000 1.989 92 L HA -0.153 4.187 4.340 0.001 0.000 0.211 92 L C 2.335 179.141 176.870 -0.107 0.000 1.071 92 L CA 1.923 56.780 54.840 0.029 0.000 0.749 92 L CB -0.598 41.472 42.059 0.019 0.000 0.890 92 L HN 0.421 nan 8.230 nan 0.000 0.431 93 L N -1.101 119.939 121.223 -0.305 0.000 2.042 93 L HA -0.236 4.104 4.340 0.001 0.000 0.210 93 L C 2.734 179.337 176.870 -0.446 0.000 1.076 93 L CA 1.607 56.141 54.840 -0.510 0.000 0.749 93 L CB -1.009 40.474 42.059 -0.960 0.000 0.893 93 L HN 0.415 nan 8.230 nan 0.000 0.432 94 S N -0.783 114.647 115.700 -0.450 0.000 2.348 94 S HA -0.241 4.229 4.470 0.001 0.000 0.221 94 S C 2.328 176.955 174.600 0.045 0.000 1.033 94 S CA 1.823 59.963 58.200 -0.101 0.000 1.010 94 S CB -0.235 62.972 63.200 0.012 0.000 0.891 94 S HN 0.425 nan 8.310 nan 0.000 0.442 95 S N 0.715 116.466 115.700 0.086 0.000 2.374 95 S HA -0.063 4.408 4.470 0.001 0.000 0.227 95 S C 1.873 176.652 174.600 0.299 0.000 1.037 95 S CA 1.588 59.933 58.200 0.242 0.000 1.024 95 S CB -0.644 62.805 63.200 0.415 0.000 0.861 95 S HN 0.566 nan 8.310 nan 0.000 0.456 96 L N 0.684 122.000 121.223 0.155 0.000 2.046 96 L HA -0.080 4.260 4.340 0.001 0.000 0.208 96 L C 2.719 179.779 176.870 0.316 0.000 1.077 96 L CA 1.408 56.398 54.840 0.250 0.000 0.747 96 L CB -0.503 41.596 42.059 0.067 0.000 0.896 96 L HN 0.283 nan 8.230 nan 0.000 0.432 97 K N -0.423 120.074 120.400 0.160 0.000 2.211 97 K HA -0.180 4.140 4.320 0.001 0.000 0.203 97 K C 1.724 178.371 176.600 0.078 0.000 1.050 97 K CA 0.999 57.349 56.287 0.105 0.000 0.945 97 K CB -0.131 32.424 32.500 0.092 0.000 0.732 97 K HN 0.275 nan 8.250 nan 0.000 0.451 98 D N 0.276 120.742 120.400 0.110 0.000 2.117 98 D HA -0.150 4.490 4.640 0.001 0.000 0.198 98 D C 1.611 177.900 176.300 -0.017 0.000 0.982 98 D CA 1.160 55.181 54.000 0.036 0.000 0.828 98 D CB 0.000 40.821 40.800 0.034 0.000 0.967 98 D HN 0.165 nan 8.370 nan 0.000 0.464 99 Y N -0.111 120.176 120.300 -0.021 0.000 2.403 99 Y HA -0.049 4.501 4.550 0.001 0.000 0.291 99 Y C 1.992 177.735 175.900 -0.260 0.000 1.143 99 Y CA 1.519 59.546 58.100 -0.122 0.000 1.257 99 Y CB 0.106 38.506 38.460 -0.099 0.000 0.984 99 Y HN 0.233 nan 8.280 nan 0.000 0.550 100 G N -2.104 106.655 108.800 -0.068 0.000 2.184 100 G HA2 -0.244 3.717 3.960 0.001 0.000 0.206 100 G HA3 -0.244 3.717 3.960 0.001 0.000 0.206 100 G C 0.067 174.848 174.900 -0.198 0.000 0.995 100 G CA -0.491 44.508 45.100 -0.168 0.000 0.651 100 G HN 0.094 nan 8.290 nan 0.000 0.511 101 F N 1.532 121.450 119.950 -0.052 0.000 2.553 101 F HA 0.515 5.043 4.527 0.001 0.000 0.356 101 F C 1.184 176.905 175.800 -0.130 0.000 1.142 101 F CA 0.174 58.143 58.000 -0.052 0.000 1.322 101 F CB 0.435 39.429 39.000 -0.010 0.000 1.126 101 F HN 0.112 nan 8.300 nan 0.000 0.599 102 H N 2.932 122.031 119.070 0.049 0.000 2.519 102 H HA 0.473 5.030 4.556 0.001 0.000 0.316 102 H C -0.545 174.897 175.328 0.189 0.000 1.065 102 H CA -0.449 55.583 56.048 -0.026 0.000 1.264 102 H CB 0.685 30.174 29.762 -0.456 0.000 1.413 102 H HN 0.340 nan 8.280 nan 0.000 0.465 103 L N 3.824 125.246 121.223 0.332 0.000 2.309 103 L HA 0.618 4.959 4.340 0.001 0.000 0.282 103 L C -0.547 176.706 176.870 0.639 0.000 1.036 103 L CA -0.967 54.152 54.840 0.465 0.000 0.806 103 L CB 1.345 43.556 42.059 0.254 0.000 1.220 103 L HN 0.299 nan 8.230 nan 0.000 0.429 104 V N 2.967 123.293 119.914 0.687 0.000 2.841 104 V HA 0.419 4.539 4.120 0.001 0.000 0.310 104 V C -0.275 176.059 176.094 0.400 0.000 1.090 104 V CA -0.707 61.904 62.300 0.518 0.000 0.930 104 V CB 2.775 34.806 31.823 0.346 0.000 1.014 104 V HN 0.414 nan 8.190 nan 0.000 0.425 105 V N 2.959 122.948 119.914 0.126 0.000 2.394 105 V HA 0.792 4.913 4.120 0.001 0.000 0.282 105 V C 0.322 176.450 176.094 0.057 0.000 1.031 105 V CA -0.222 62.071 62.300 -0.012 0.000 0.881 105 V CB 1.540 33.186 31.823 -0.295 0.000 0.982 105 V HN 1.041 nan 8.190 nan 0.000 0.451 106 A N 3.691 126.563 122.820 0.086 0.000 2.363 106 A HA 0.758 5.079 4.320 0.001 0.000 0.296 106 A C -0.268 177.356 177.584 0.068 0.000 1.237 106 A CA -0.403 51.678 52.037 0.074 0.000 0.773 106 A CB 1.448 20.490 19.000 0.071 0.000 1.153 106 A HN 0.734 nan 8.150 nan 0.000 0.473 107 T N 0.250 114.837 114.554 0.056 0.000 2.903 107 T HA 0.449 4.800 4.350 0.001 0.000 0.299 107 T C 0.904 175.624 174.700 0.033 0.000 1.093 107 T CA 0.052 62.183 62.100 0.052 0.000 1.002 107 T CB 1.689 70.592 68.868 0.058 0.000 1.127 107 T HN 0.320 nan 8.240 nan 0.000 0.488 108 S N 1.336 117.046 115.700 0.017 0.000 2.527 108 S HA 0.135 4.606 4.470 0.001 0.000 0.222 108 S C 0.838 175.432 174.600 -0.009 0.000 0.985 108 S CA 0.168 58.360 58.200 -0.013 0.000 0.921 108 S CB -0.159 63.010 63.200 -0.051 0.000 0.772 108 S HN 0.572 nan 8.310 nan 0.000 0.529 109 K N 2.351 122.763 120.400 0.021 0.000 2.382 109 K HA 0.111 4.432 4.320 0.001 0.000 0.275 109 K C -2.918 173.714 176.600 0.054 0.000 1.009 109 K CA -1.962 54.355 56.287 0.050 0.000 0.970 109 K CB 0.330 32.889 32.500 0.098 0.000 0.934 109 K HN -0.090 nan 8.250 nan 0.000 0.479 110 P HA -0.040 nan 4.420 nan 0.000 0.264 110 P C -0.039 177.237 177.300 -0.039 0.000 1.183 110 P CA 0.142 63.206 63.100 -0.060 0.000 0.763 110 P CB 0.655 32.201 31.700 -0.256 0.000 0.807 111 T N 1.476 115.996 114.554 -0.057 0.000 2.759 111 T HA -0.162 4.189 4.350 0.001 0.000 0.269 111 T C 1.699 176.381 174.700 -0.030 0.000 1.042 111 T CA 1.346 63.434 62.100 -0.019 0.000 1.140 111 T CB -0.552 68.309 68.868 -0.011 0.000 0.864 111 T HN 0.251 nan 8.240 nan 0.000 0.455 112 V N 0.812 120.647 119.914 -0.132 0.000 2.343 112 V HA -0.149 3.972 4.120 0.001 0.000 0.247 112 V C 2.030 178.135 176.094 0.017 0.000 1.051 112 V CA 1.763 63.987 62.300 -0.126 0.000 1.036 112 V CB -0.686 30.977 31.823 -0.267 0.000 0.654 112 V HN 0.389 nan 8.190 nan 0.000 0.451 113 F N 0.990 120.990 119.950 0.083 0.000 2.163 113 F HA -0.002 4.526 4.527 0.001 0.000 0.297 113 F C 2.804 178.664 175.800 0.099 0.000 1.094 113 F CA 1.425 59.498 58.000 0.122 0.000 1.290 113 F CB -1.478 37.695 39.000 0.288 0.000 1.017 113 F HN 0.137 nan 8.300 nan 0.000 0.483 114 S N -0.023 115.840 115.700 0.271 0.000 2.370 114 S HA -0.240 4.231 4.470 0.001 0.000 0.226 114 S C 2.061 176.731 174.600 0.116 0.000 1.033 114 S CA 1.476 59.778 58.200 0.170 0.000 1.011 114 S CB -0.357 62.903 63.200 0.100 0.000 0.852 114 S HN 0.338 nan 8.310 nan 0.000 0.457 115 K N 1.072 121.525 120.400 0.089 0.000 2.025 115 K HA -0.104 4.217 4.320 0.001 0.000 0.207 115 K C 2.353 179.000 176.600 0.078 0.000 1.049 115 K CA 1.206 57.528 56.287 0.058 0.000 0.933 115 K CB -0.148 32.373 32.500 0.036 0.000 0.714 115 K HN 0.363 nan 8.250 nan 0.000 0.438 116 Q N 0.314 120.172 119.800 0.098 0.000 2.096 116 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 116 Q C 2.174 178.228 176.000 0.090 0.000 0.982 116 Q CA 1.740 57.594 55.803 0.086 0.000 0.850 116 Q CB -0.127 28.651 28.738 0.067 0.000 0.901 116 Q HN 0.388 nan 8.270 nan 0.000 0.422 117 I N 0.407 121.039 120.570 0.103 0.000 2.202 117 I HA -0.288 3.882 4.170 0.001 0.000 0.242 117 I C 2.148 178.456 176.117 0.318 0.000 1.091 117 I CA 1.071 62.473 61.300 0.171 0.000 1.368 117 I CB -0.194 37.943 38.000 0.228 0.000 1.058 117 I HN 0.186 nan 8.210 nan 0.000 0.410 118 L N 0.201 121.573 121.223 0.248 0.000 2.131 118 L HA -0.190 4.151 4.340 0.001 0.000 0.210 118 L C 2.455 179.455 176.870 0.218 0.000 1.092 118 L CA 1.369 56.365 54.840 0.261 0.000 0.759 118 L CB -0.545 41.603 42.059 0.148 0.000 0.903 118 L HN 0.286 nan 8.230 nan 0.000 0.435 119 E N -0.983 119.296 120.200 0.131 0.000 2.072 119 E HA -0.240 4.110 4.350 0.001 0.000 0.190 119 E C 2.003 178.659 176.600 0.094 0.000 0.982 119 E CA 0.991 57.435 56.400 0.073 0.000 0.803 119 E CB -0.166 29.552 29.700 0.031 0.000 0.755 119 E HN 0.489 nan 8.360 nan 0.000 0.453 120 H N 0.051 119.115 119.070 -0.009 0.000 2.352 120 H HA -0.144 4.412 4.556 0.001 0.000 0.299 120 H C 1.207 176.414 175.328 -0.201 0.000 1.097 120 H CA 1.504 57.471 56.048 -0.135 0.000 1.311 120 H CB -0.081 29.536 29.762 -0.243 0.000 1.377 120 H HN 0.053 nan 8.280 nan 0.000 0.504 121 F N 0.627 120.631 119.950 0.090 0.000 2.797 121 F HA 0.188 4.716 4.527 0.001 0.000 0.302 121 F C 0.733 176.572 175.800 0.065 0.000 1.130 121 F CA 0.395 58.422 58.000 0.044 0.000 1.387 121 F CB 0.049 39.125 39.000 0.127 0.000 1.107 121 F HN 0.053 nan 8.300 nan 0.000 0.577 122 K N -0.211 120.301 120.400 0.187 0.000 3.129 122 K HA -0.215 4.105 4.320 0.001 0.000 0.273 122 K C 0.422 177.160 176.600 0.229 0.000 1.123 122 K CA 0.407 56.794 56.287 0.167 0.000 0.800 122 K CB -2.054 30.520 32.500 0.125 0.000 1.238 122 K HN 0.355 nan 8.250 nan 0.000 0.492 123 L N -1.614 119.790 121.223 0.303 0.000 2.858 123 L HA 0.200 4.541 4.340 0.001 0.000 0.251 123 L C 2.329 179.458 176.870 0.431 0.000 1.149 123 L CA 0.507 55.622 54.840 0.458 0.000 0.955 123 L CB 0.200 42.567 42.059 0.513 0.000 1.289 123 L HN 0.338 nan 8.230 nan 0.000 0.542 124 A N 0.776 123.730 122.820 0.223 0.000 1.917 124 A HA -0.213 4.108 4.320 0.001 0.000 0.219 124 A C 1.801 179.399 177.584 0.022 0.000 1.182 124 A CA 1.735 53.836 52.037 0.106 0.000 0.633 124 A CB -0.658 18.222 19.000 -0.200 0.000 0.819 124 A HN 0.343 nan 8.150 nan 0.000 0.448 125 F N -1.971 118.010 119.950 0.052 0.000 2.699 125 F HA 0.011 4.539 4.527 0.001 0.000 0.298 125 F C 1.574 177.307 175.800 -0.112 0.000 1.154 125 F CA 0.361 58.334 58.000 -0.045 0.000 1.457 125 F CB -0.516 38.401 39.000 -0.138 0.000 1.106 125 F HN 0.280 nan 8.300 nan 0.000 0.585 126 Y N -1.509 118.805 120.300 0.023 0.000 2.516 126 Y HA 0.003 4.554 4.550 0.001 0.000 0.291 126 Y C 0.498 176.126 175.900 -0.455 0.000 1.131 126 Y CA -0.045 57.886 58.100 -0.282 0.000 1.281 126 Y CB -0.682 37.447 38.460 -0.552 0.000 1.013 126 Y HN -0.195 nan 8.280 nan 0.000 0.554 127 F N -0.371 119.725 119.950 0.243 0.000 2.422 127 F HA 0.253 4.781 4.527 0.001 0.000 0.333 127 F C 1.014 176.927 175.800 0.188 0.000 1.095 127 F CA -1.160 56.964 58.000 0.206 0.000 1.038 127 F CB 1.030 40.130 39.000 0.167 0.000 1.156 127 F HN -0.232 nan 8.300 nan 0.000 0.483 128 D N 1.281 121.914 120.400 0.390 0.000 2.234 128 D HA 0.237 4.877 4.640 0.001 0.000 0.205 128 D C 0.175 176.644 176.300 0.281 0.000 0.962 128 D CA 1.021 55.215 54.000 0.322 0.000 0.855 128 D CB 0.295 41.325 40.800 0.384 0.000 0.951 128 D HN 0.505 nan 8.370 nan 0.000 0.500 129 A N -0.514 122.487 122.820 0.302 0.000 2.605 129 A HA 0.615 4.936 4.320 0.001 0.000 0.294 129 A C -1.638 176.042 177.584 0.161 0.000 1.062 129 A CA -0.628 51.528 52.037 0.198 0.000 0.682 129 A CB 0.953 20.043 19.000 0.150 0.000 1.278 129 A HN 0.005 nan 8.150 nan 0.000 0.410 130 I N 1.893 122.514 120.570 0.085 0.000 2.466 130 I HA 0.359 4.529 4.170 0.001 0.000 0.279 130 I C -0.963 175.179 176.117 0.041 0.000 1.033 130 I CA -0.676 60.631 61.300 0.011 0.000 1.123 130 I CB 1.762 39.746 38.000 -0.026 0.000 1.237 130 I HN 0.327 nan 8.210 nan 0.000 0.460 131 V N 5.620 125.566 119.914 0.054 0.000 2.328 131 V HA 0.672 4.793 4.120 0.001 0.000 0.278 131 V C 0.667 176.804 176.094 0.071 0.000 1.021 131 V CA -0.311 62.041 62.300 0.086 0.000 0.838 131 V CB 0.924 32.814 31.823 0.112 0.000 0.999 131 V HN 0.815 nan 8.190 nan 0.000 0.447 132 G N 3.208 112.043 108.800 0.058 0.000 3.075 132 G HA2 0.674 4.634 3.960 0.001 0.000 0.253 132 G HA3 0.674 4.634 3.960 0.001 0.000 0.253 132 G C -0.075 174.832 174.900 0.012 0.000 1.353 132 G CA -0.220 44.900 45.100 0.034 0.000 1.051 132 G HN 0.760 nan 8.290 nan 0.000 0.553 133 S N -0.935 114.757 115.700 -0.014 0.000 2.645 133 S HA 0.565 5.036 4.470 0.001 0.000 0.266 133 S C 0.450 175.008 174.600 -0.071 0.000 1.258 133 S CA 0.088 58.262 58.200 -0.044 0.000 0.990 133 S CB 1.178 64.351 63.200 -0.045 0.000 0.967 133 S HN 1.263 nan 8.310 nan 0.000 0.556 134 S N 0.694 116.341 115.700 -0.087 0.000 2.554 134 S HA 0.393 4.863 4.470 0.001 0.000 0.278 134 S C 1.099 175.640 174.600 -0.098 0.000 1.242 134 S CA -0.985 57.156 58.200 -0.098 0.000 1.051 134 S CB 0.443 63.582 63.200 -0.101 0.000 0.986 134 S HN 0.664 nan 8.310 nan 0.000 0.502 135 L N 1.012 122.163 121.223 -0.120 0.000 2.137 135 L HA -0.198 4.143 4.340 0.001 0.000 0.213 135 L C 1.990 178.823 176.870 -0.061 0.000 1.085 135 L CA 1.856 56.630 54.840 -0.110 0.000 0.760 135 L CB -0.742 41.240 42.059 -0.128 0.000 0.893 135 L HN 0.851 nan 8.230 nan 0.000 0.434 136 D N -0.919 119.445 120.400 -0.060 0.000 2.363 136 D HA 0.008 4.648 4.640 0.001 0.000 0.226 136 D C 1.518 177.791 176.300 -0.045 0.000 1.020 136 D CA 0.741 54.713 54.000 -0.046 0.000 0.892 136 D CB -0.107 40.665 40.800 -0.046 0.000 0.900 136 D HN 0.253 nan 8.370 nan 0.000 0.531 137 G N 0.543 109.312 108.800 -0.052 0.000 2.168 137 G HA2 -0.432 3.528 3.960 0.001 0.000 0.263 137 G HA3 -0.432 3.528 3.960 0.001 0.000 0.263 137 G C 1.113 175.979 174.900 -0.056 0.000 0.977 137 G CA 0.613 45.683 45.100 -0.050 0.000 0.659 137 G HN 0.450 nan 8.290 nan 0.000 0.533 138 K N -1.175 119.186 120.400 -0.065 0.000 2.147 138 K HA 0.089 4.410 4.320 0.001 0.000 0.205 138 K C 0.894 177.443 176.600 -0.084 0.000 1.049 138 K CA 1.104 57.349 56.287 -0.070 0.000 0.936 138 K CB 0.102 32.557 32.500 -0.075 0.000 0.722 138 K HN 0.424 nan 8.250 nan 0.000 0.446 139 L N 0.219 121.382 121.223 -0.100 0.000 2.345 139 L HA 0.133 4.473 4.340 0.001 0.000 0.274 139 L C -0.008 176.814 176.870 -0.080 0.000 0.999 139 L CA 0.179 54.952 54.840 -0.112 0.000 0.849 139 L CB 1.689 43.634 42.059 -0.191 0.000 1.220 139 L HN 0.050 nan 8.230 nan 0.000 0.422 140 S N 0.089 115.753 115.700 -0.060 0.000 2.456 140 S HA 0.094 4.565 4.470 0.001 0.000 0.282 140 S C 0.504 175.076 174.600 -0.046 0.000 1.057 140 S CA 0.319 58.488 58.200 -0.051 0.000 1.321 140 S CB -0.335 62.831 63.200 -0.057 0.000 1.117 140 S HN 0.629 nan 8.310 nan 0.000 0.584 141 T N 0.998 115.527 114.554 -0.042 0.000 2.898 141 T HA 0.478 4.829 4.350 0.001 0.000 0.301 141 T C 0.881 175.574 174.700 -0.012 0.000 1.049 141 T CA -0.075 62.003 62.100 -0.037 0.000 1.095 141 T CB 1.236 70.088 68.868 -0.027 0.000 0.976 141 T HN 0.079 nan 8.240 nan 0.000 0.539 142 K N 0.946 121.347 120.400 0.001 0.000 2.074 142 K HA -0.191 4.129 4.320 0.001 0.000 0.209 142 K C 2.226 178.843 176.600 0.028 0.000 1.048 142 K CA 2.119 58.422 56.287 0.027 0.000 0.926 142 K CB -0.579 31.955 32.500 0.058 0.000 0.713 142 K HN 0.895 nan 8.250 nan 0.000 0.444 143 E N -0.074 120.141 120.200 0.024 0.000 2.058 143 E HA -0.230 4.120 4.350 0.001 0.000 0.194 143 E C 1.089 177.703 176.600 0.023 0.000 0.997 143 E CA 1.807 58.219 56.400 0.020 0.000 0.801 143 E CB -0.125 29.583 29.700 0.014 0.000 0.746 143 E HN 0.340 nan 8.360 nan 0.000 0.450 144 D N 0.039 120.449 120.400 0.017 0.000 2.178 144 D HA -0.105 4.535 4.640 0.001 0.000 0.202 144 D C 2.071 178.403 176.300 0.054 0.000 0.974 144 D CA 0.796 54.809 54.000 0.023 0.000 0.841 144 D CB -0.028 40.768 40.800 -0.007 0.000 0.953 144 D HN 0.134 nan 8.370 nan 0.000 0.478 145 V N 0.974 120.917 119.914 0.049 0.000 2.488 145 V HA -0.128 3.993 4.120 0.001 0.000 0.246 145 V C 2.463 178.618 176.094 0.100 0.000 1.046 145 V CA 0.790 63.142 62.300 0.086 0.000 1.053 145 V CB -0.193 31.664 31.823 0.057 0.000 0.679 145 V HN 0.155 nan 8.190 nan 0.000 0.458 146 I N -0.171 120.436 120.570 0.061 0.000 2.226 146 I HA -0.248 3.922 4.170 0.001 0.000 0.245 146 I C 2.745 178.883 176.117 0.036 0.000 1.100 146 I CA 1.661 62.986 61.300 0.041 0.000 1.374 146 I CB -0.379 37.634 38.000 0.021 0.000 1.057 146 I HN 0.204 nan 8.210 nan 0.000 0.413 147 R N 0.007 120.536 120.500 0.049 0.000 2.081 147 R HA -0.253 4.088 4.340 0.001 0.000 0.235 147 R C 2.510 178.855 176.300 0.075 0.000 1.131 147 R CA 1.799 57.926 56.100 0.045 0.000 0.960 147 R CB -0.377 29.953 30.300 0.050 0.000 0.856 147 R HN 0.305 nan 8.270 nan 0.000 0.436 148 Y N 0.753 121.044 120.300 -0.015 0.000 2.263 148 Y HA 0.105 4.656 4.550 0.001 0.000 0.292 148 Y C 0.952 176.844 175.900 -0.013 0.000 1.130 148 Y CA 0.414 58.506 58.100 -0.013 0.000 1.179 148 Y CB -0.468 37.987 38.460 -0.009 0.000 0.998 148 Y HN 0.176 nan 8.280 nan 0.000 0.532 152 S N 1.016 116.514 115.700 -0.336 0.000 2.382 152 S HA -0.026 4.445 4.470 0.001 0.000 0.228 152 S C 1.726 176.222 174.600 -0.175 0.000 1.027 152 S CA 1.018 59.024 58.200 -0.324 0.000 0.991 152 S CB 0.077 62.995 63.200 -0.470 0.000 0.823 152 S HN 0.151 nan 8.310 nan 0.000 0.469 153 L N 1.019 122.142 121.223 -0.166 0.000 2.640 153 L HA 0.303 4.643 4.340 0.001 0.000 0.230 153 L C 0.348 177.123 176.870 -0.158 0.000 1.123 153 L CA -0.171 54.594 54.840 -0.125 0.000 0.900 153 L CB -0.414 41.564 42.059 -0.134 0.000 1.146 153 L HN 0.218 nan 8.230 nan 0.000 0.484 154 N N 1.354 119.961 118.700 -0.154 0.000 2.727 154 N HA -0.220 4.521 4.740 0.001 0.000 0.251 154 N C -0.573 174.826 175.510 -0.185 0.000 1.040 154 N CA 0.359 53.332 53.050 -0.128 0.000 0.712 154 N CB -1.050 37.395 38.487 -0.071 0.000 0.912 154 N HN 0.317 nan 8.380 nan 0.000 0.545 155 I N 0.486 120.891 120.570 -0.276 0.000 2.353 155 I HA 0.230 4.401 4.170 0.001 0.000 0.293 155 I C 0.685 176.699 176.117 -0.172 0.000 0.992 155 I CA -0.735 60.344 61.300 -0.368 0.000 1.268 155 I CB 1.130 38.790 38.000 -0.567 0.000 1.387 155 I HN -0.020 nan 8.210 nan 0.000 0.478 156 K N 3.674 124.018 120.400 -0.094 0.000 2.098 156 K HA 0.325 4.645 4.320 0.001 0.000 0.261 156 K C 0.867 177.455 176.600 -0.020 0.000 0.987 156 K CA -0.397 55.868 56.287 -0.037 0.000 0.916 156 K CB 1.506 34.007 32.500 0.001 0.000 1.039 156 K HN 0.484 nan 8.250 nan 0.000 0.455 157 S N 1.159 116.849 115.700 -0.017 0.000 2.419 157 S HA -0.164 4.306 4.470 0.001 0.000 0.235 157 S C 0.940 175.542 174.600 0.003 0.000 1.019 157 S CA 1.730 59.922 58.200 -0.014 0.000 0.982 157 S CB -0.149 63.044 63.200 -0.013 0.000 0.789 157 S HN 0.672 nan 8.310 nan 0.000 0.490 158 D N 0.022 120.438 120.400 0.027 0.000 2.325 158 D HA 0.062 4.702 4.640 0.001 0.000 0.225 158 D C 0.190 176.554 176.300 0.107 0.000 1.096 158 D CA 0.157 54.188 54.000 0.052 0.000 0.844 158 D CB -0.015 40.816 40.800 0.052 0.000 0.925 158 D HN 0.196 nan 8.370 nan 0.000 0.513 159 D N -0.256 120.218 120.400 0.123 0.000 2.563 159 D HA 0.430 5.070 4.640 0.001 0.000 0.237 159 D C -0.712 175.778 176.300 0.317 0.000 1.282 159 D CA -0.270 53.877 54.000 0.245 0.000 0.816 159 D CB 0.691 41.631 40.800 0.234 0.000 1.066 159 D HN 0.235 nan 8.370 nan 0.000 0.501 160 A N 0.014 122.909 122.820 0.125 0.000 2.612 160 A HA 0.716 5.037 4.320 0.001 0.000 0.293 160 A C -1.045 176.412 177.584 -0.212 0.000 1.075 160 A CA -0.823 51.248 52.037 0.056 0.000 0.680 160 A CB 0.850 19.897 19.000 0.078 0.000 1.279 160 A HN 0.217 nan 8.150 nan 0.000 0.411 164 G N 3.287 112.077 108.800 -0.017 0.000 2.649 164 G HA2 0.582 4.543 3.960 0.001 0.000 0.290 164 G HA3 0.582 4.543 3.960 0.001 0.000 0.290 164 G C -0.644 174.231 174.900 -0.041 0.000 1.426 164 G CA -0.256 44.851 45.100 0.013 0.000 0.794 164 G HN 0.574 nan 8.290 nan 0.000 0.483 165 D N -1.286 119.101 120.400 -0.022 0.000 2.441 165 D HA 0.124 4.765 4.640 0.001 0.000 0.210 165 D C 0.456 176.747 176.300 -0.015 0.000 1.102 165 D CA 0.050 54.005 54.000 -0.076 0.000 0.840 165 D CB 0.826 41.569 40.800 -0.095 0.000 0.990 165 D HN 0.123 nan 8.370 nan 0.000 0.505 166 R N 0.974 121.495 120.500 0.034 0.000 2.873 166 R HA 0.242 4.582 4.340 0.001 0.000 0.264 166 R C 1.349 177.605 176.300 -0.074 0.000 1.026 166 R CA -0.436 55.679 56.100 0.026 0.000 1.002 166 R CB 0.955 31.374 30.300 0.198 0.000 1.174 166 R HN 0.136 nan 8.270 nan 0.000 0.488 167 E N 0.215 120.273 120.200 -0.237 0.000 2.204 167 E HA -0.208 4.142 4.350 0.001 0.000 0.195 167 E C 0.631 177.064 176.600 -0.278 0.000 0.990 167 E CA 1.582 57.800 56.400 -0.305 0.000 0.821 167 E CB -0.285 29.161 29.700 -0.423 0.000 0.750 167 E HN 0.536 nan 8.360 nan 0.000 0.477 168 Y N 2.161 122.445 120.300 -0.026 0.000 2.274 168 Y HA -0.159 4.391 4.550 0.001 0.000 0.290 168 Y C 2.018 177.905 175.900 -0.021 0.000 1.145 168 Y CA 1.397 59.482 58.100 -0.025 0.000 1.203 168 Y CB -0.325 38.122 38.460 -0.020 0.000 0.984 168 Y HN 0.089 nan 8.280 nan 0.000 0.533 169 D N -0.435 120.032 120.400 0.111 0.000 2.117 169 D HA -0.123 4.518 4.640 0.001 0.000 0.198 169 D C 2.325 178.631 176.300 0.010 0.000 0.982 169 D CA 1.372 55.407 54.000 0.058 0.000 0.828 169 D CB -0.224 40.603 40.800 0.045 0.000 0.967 169 D HN 0.216 nan 8.370 nan 0.000 0.464 170 V N 1.683 121.582 119.914 -0.025 0.000 2.295 170 V HA -0.212 3.909 4.120 0.001 0.000 0.246 170 V C 2.589 178.660 176.094 -0.038 0.000 1.049 170 V CA 1.118 63.390 62.300 -0.045 0.000 1.024 170 V CB -0.398 31.376 31.823 -0.081 0.000 0.648 170 V HN 0.147 nan 8.190 nan 0.000 0.447 171 I N 0.978 121.525 120.570 -0.037 0.000 2.226 171 I HA -0.172 3.999 4.170 0.001 0.000 0.245 171 I C 2.614 178.731 176.117 -0.000 0.000 1.100 171 I CA 1.786 63.072 61.300 -0.023 0.000 1.374 171 I CB -0.971 37.019 38.000 -0.017 0.000 1.057 171 I HN 0.410 nan 8.210 nan 0.000 0.413 172 G N 0.383 109.195 108.800 0.021 0.000 2.422 172 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 172 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 172 G C 1.846 176.749 174.900 0.005 0.000 1.146 172 G CA 0.830 45.943 45.100 0.022 0.000 0.769 172 G HN 0.494 nan 8.290 nan 0.000 0.547 173 A N 0.658 123.475 122.820 -0.005 0.000 1.872 173 A HA 0.153 4.473 4.320 0.001 0.000 0.214 173 A C 2.428 179.999 177.584 -0.020 0.000 1.187 173 A CA 1.141 53.168 52.037 -0.018 0.000 0.614 173 A CB -0.445 18.540 19.000 -0.026 0.000 0.826 173 A HN 0.325 nan 8.150 nan 0.000 0.442 174 L N -0.391 120.819 121.223 -0.022 0.000 2.013 174 L HA -0.238 4.103 4.340 0.001 0.000 0.212 174 L C 2.412 179.271 176.870 -0.019 0.000 1.073 174 L CA 1.830 56.655 54.840 -0.025 0.000 0.753 174 L CB -0.497 41.542 42.059 -0.032 0.000 0.890 174 L HN 0.346 nan 8.230 nan 0.000 0.432 175 K N -0.209 120.183 120.400 -0.014 0.000 2.442 175 K HA -0.093 4.228 4.320 0.001 0.000 0.198 175 K C 0.993 177.588 176.600 -0.008 0.000 1.044 175 K CA 0.683 56.964 56.287 -0.010 0.000 0.948 175 K CB -0.123 32.375 32.500 -0.004 0.000 0.762 175 K HN 0.368 nan 8.250 nan 0.000 0.472 176 N N 0.804 119.498 118.700 -0.011 0.000 2.204 176 N HA 0.035 4.775 4.740 0.001 0.000 0.219 176 N C -0.679 174.820 175.510 -0.018 0.000 1.151 176 N CA 0.051 53.093 53.050 -0.013 0.000 0.867 176 N CB 0.632 39.112 38.487 -0.013 0.000 1.043 176 N HN 0.078 nan 8.380 nan 0.000 0.516 177 N N 0.807 119.496 118.700 -0.017 0.000 2.735 177 N HA -0.177 4.563 4.740 0.001 0.000 0.248 177 N C -0.882 174.615 175.510 -0.022 0.000 1.083 177 N CA 0.747 53.787 53.050 -0.018 0.000 0.703 177 N CB -1.381 37.098 38.487 -0.014 0.000 1.005 177 N HN 0.391 nan 8.380 nan 0.000 0.550 178 L N 0.661 121.867 121.223 -0.029 0.000 2.334 178 L HA 0.558 4.898 4.340 0.001 0.000 0.276 178 L C -1.810 175.040 176.870 -0.034 0.000 1.014 178 L CA -1.655 53.159 54.840 -0.043 0.000 0.815 178 L CB 1.989 44.014 42.059 -0.056 0.000 1.268 178 L HN -0.166 nan 8.230 nan 0.000 0.428 179 P HA 0.145 nan 4.420 nan 0.000 0.274 179 P C -1.101 176.212 177.300 0.021 0.000 1.237 179 P CA -0.344 62.787 63.100 0.053 0.000 0.793 179 P CB 1.394 33.163 31.700 0.115 0.000 0.977 180 S N 0.838 116.606 115.700 0.114 0.000 2.548 180 S HA 0.674 5.145 4.470 0.001 0.000 0.286 180 S C -0.456 174.249 174.600 0.176 0.000 1.098 180 S CA -0.904 57.327 58.200 0.053 0.000 0.930 180 S CB 1.047 64.248 63.200 0.002 0.000 1.070 180 S HN 0.303 nan 8.310 nan 0.000 0.480 181 I N 2.173 122.762 120.570 0.031 0.000 2.382 181 I HA 0.505 4.676 4.170 0.001 0.000 0.286 181 I C 0.662 176.776 176.117 -0.004 0.000 1.002 181 I CA -0.658 60.673 61.300 0.051 0.000 1.135 181 I CB 1.587 39.543 38.000 -0.074 0.000 1.288 181 I HN 0.921 nan 8.210 nan 0.000 0.448 182 G N 5.573 114.374 108.800 0.001 0.000 2.367 182 G HA2 0.570 4.530 3.960 0.001 0.000 0.314 182 G HA3 0.570 4.530 3.960 0.001 0.000 0.314 182 G C -0.464 174.393 174.900 -0.070 0.000 1.130 182 G CA -0.401 44.667 45.100 -0.053 0.000 0.864 182 G HN 0.485 nan 8.290 nan 0.000 0.486 183 V N 0.284 120.100 119.914 -0.164 0.000 2.581 183 V HA 0.748 4.868 4.120 0.001 0.000 0.303 183 V C 0.757 176.649 176.094 -0.337 0.000 1.041 183 V CA -0.025 62.105 62.300 -0.284 0.000 0.907 183 V CB 1.551 33.006 31.823 -0.614 0.000 0.994 183 V HN 0.850 nan 8.190 nan 0.000 0.442 184 T N -0.130 114.291 114.554 -0.221 0.000 3.069 184 T HA 0.082 4.433 4.350 0.001 0.000 0.252 184 T C 1.030 175.630 174.700 -0.166 0.000 1.053 184 T CA 0.934 62.949 62.100 -0.142 0.000 0.964 184 T CB -0.648 68.224 68.868 0.008 0.000 1.005 184 T HN 1.063 nan 8.240 nan 0.000 0.532 185 Y N 0.769 120.969 120.300 -0.168 0.000 2.529 185 Y HA 0.640 5.191 4.550 0.001 0.000 0.290 185 Y C 1.202 176.869 175.900 -0.387 0.000 1.177 185 Y CA -1.318 56.631 58.100 -0.252 0.000 1.305 185 Y CB -0.732 37.546 38.460 -0.303 0.000 1.047 185 Y HN 0.214 nan 8.280 nan 0.000 0.522 186 G N 0.167 108.634 108.800 -0.555 0.000 3.182 186 G HA2 0.218 4.178 3.960 0.001 0.000 0.167 186 G HA3 0.218 4.178 3.960 0.001 0.000 0.167 186 G C -0.366 174.161 174.900 -0.620 0.000 1.537 186 G CA -0.619 44.159 45.100 -0.536 0.000 1.046 186 G HN 0.239 nan 8.290 nan 0.000 0.580 187 F N 1.176 121.151 119.950 0.041 0.000 2.647 187 F HA 0.446 4.973 4.527 0.001 0.000 0.300 187 F C 1.198 177.016 175.800 0.030 0.000 1.106 187 F CA -0.294 57.743 58.000 0.061 0.000 1.313 187 F CB 0.721 39.778 39.000 0.095 0.000 1.007 187 F HN 0.406 nan 8.300 nan 0.000 0.536 188 G N -0.210 108.627 108.800 0.061 0.000 2.473 188 G HA2 0.509 4.470 3.960 0.001 0.000 0.321 188 G HA3 0.509 4.470 3.960 0.001 0.000 0.321 188 G C -0.781 174.112 174.900 -0.013 0.000 1.200 188 G CA -0.625 44.491 45.100 0.026 0.000 0.963 188 G HN 0.095 nan 8.290 nan 0.000 0.483 189 S N -0.132 115.564 115.700 -0.006 0.000 2.690 189 S HA 0.310 4.781 4.470 0.001 0.000 0.291 189 S C 0.986 175.596 174.600 0.017 0.000 1.138 189 S CA -0.609 57.602 58.200 0.019 0.000 1.013 189 S CB 1.372 64.593 63.200 0.035 0.000 1.053 189 S HN 0.735 nan 8.310 nan 0.000 0.539 190 Y N 1.622 121.897 120.300 -0.040 0.000 2.114 190 Y HA -0.189 4.362 4.550 0.001 0.000 0.282 190 Y C 2.033 177.909 175.900 -0.041 0.000 1.165 190 Y CA 2.528 60.604 58.100 -0.039 0.000 1.148 190 Y CB -0.604 37.839 38.460 -0.029 0.000 0.972 190 Y HN 0.810 nan 8.280 nan 0.000 0.504 191 E N 0.419 120.638 120.200 0.031 0.000 2.085 191 E HA -0.230 4.121 4.350 0.001 0.000 0.194 191 E C 2.192 178.708 176.600 -0.139 0.000 0.994 191 E CA 1.595 57.965 56.400 -0.050 0.000 0.801 191 E CB -0.368 29.364 29.700 0.053 0.000 0.743 191 E HN 0.717 nan 8.360 nan 0.000 0.453 192 E N 0.341 120.477 120.200 -0.107 0.000 2.051 192 E HA -0.195 4.155 4.350 0.001 0.000 0.192 192 E C 1.904 178.398 176.600 -0.177 0.000 0.991 192 E CA 0.978 57.303 56.400 -0.124 0.000 0.799 192 E CB -0.078 29.567 29.700 -0.093 0.000 0.748 192 E HN 0.241 nan 8.360 nan 0.000 0.449 193 L N 0.681 121.778 121.223 -0.209 0.000 2.109 193 L HA -0.114 4.226 4.340 0.001 0.000 0.207 193 L C 2.817 179.519 176.870 -0.280 0.000 1.086 193 L CA 1.141 55.845 54.840 -0.227 0.000 0.760 193 L CB -0.385 41.548 42.059 -0.211 0.000 0.910 193 L HN 0.097 nan 8.230 nan 0.000 0.437 194 K N 0.339 120.490 120.400 -0.415 0.000 2.026 194 K HA -0.164 4.156 4.320 0.001 0.000 0.208 194 K C 1.766 178.227 176.600 -0.231 0.000 1.048 194 K CA 1.448 57.496 56.287 -0.399 0.000 0.929 194 K CB 0.018 32.175 32.500 -0.572 0.000 0.713 194 K HN 0.287 nan 8.250 nan 0.000 0.439 195 N N 0.464 119.048 118.700 -0.194 0.000 2.459 195 N HA -0.076 4.665 4.740 0.001 0.000 0.181 195 N C 1.333 176.764 175.510 -0.132 0.000 1.046 195 N CA 0.924 53.892 53.050 -0.136 0.000 0.904 195 N CB 0.125 38.545 38.487 -0.110 0.000 0.964 195 N HN 0.285 nan 8.380 nan 0.000 0.444 196 A N -0.062 122.665 122.820 -0.154 0.000 2.072 196 A HA 0.351 4.672 4.320 0.001 0.000 0.216 196 A C 1.550 179.059 177.584 -0.125 0.000 1.156 196 A CA 1.181 53.132 52.037 -0.145 0.000 0.701 196 A CB -0.077 18.824 19.000 -0.166 0.000 0.816 196 A HN 0.297 nan 8.150 nan 0.000 0.458 197 G N -2.130 106.589 108.800 -0.135 0.000 2.154 197 G HA2 0.208 4.168 3.960 0.001 0.000 0.186 197 G HA3 0.208 4.168 3.960 0.001 0.000 0.186 197 G C 0.396 175.217 174.900 -0.132 0.000 1.000 197 G CA 0.078 45.104 45.100 -0.124 0.000 0.664 197 G HN 1.563 nan 8.290 nan 0.000 0.513 198 A N 0.291 123.025 122.820 -0.143 0.000 2.598 198 A HA 0.324 4.645 4.320 0.001 0.000 0.239 198 A C 1.435 178.923 177.584 -0.161 0.000 1.032 198 A CA 1.162 53.125 52.037 -0.124 0.000 0.760 198 A CB 0.136 19.058 19.000 -0.131 0.000 0.946 198 A HN 0.442 nan 8.150 nan 0.000 0.512 199 N N 0.339 118.945 118.700 -0.157 0.000 2.409 199 N HA 0.018 4.759 4.740 0.001 0.000 0.179 199 N C -0.772 174.215 175.510 -0.872 0.000 1.032 199 N CA 1.204 53.987 53.050 -0.444 0.000 0.898 199 N CB -0.013 38.281 38.487 -0.322 0.000 0.971 199 N HN 0.773 nan 8.380 nan 0.000 0.441 200 Y N -0.566 119.698 120.300 -0.060 0.000 2.552 200 Y HA 0.530 5.080 4.550 0.001 0.000 0.337 200 Y C -0.672 175.206 175.900 -0.037 0.000 1.094 200 Y CA -0.874 57.205 58.100 -0.036 0.000 1.028 200 Y CB 1.756 40.194 38.460 -0.036 0.000 1.321 200 Y HN -0.278 nan 8.280 nan 0.000 0.456 201 I N 3.866 124.515 120.570 0.133 0.000 2.512 201 I HA 0.610 4.780 4.170 0.001 0.000 0.287 201 I C -1.041 175.153 176.117 0.129 0.000 1.069 201 I CA -1.109 60.251 61.300 0.099 0.000 1.056 201 I CB 1.956 40.006 38.000 0.083 0.000 1.229 201 I HN 0.445 nan 8.210 nan 0.000 0.429 202 V N 2.198 122.170 119.914 0.097 0.000 2.914 202 V HA 0.588 4.709 4.120 0.001 0.000 0.314 202 V C -0.148 176.007 176.094 0.101 0.000 1.084 202 V CA -0.585 61.776 62.300 0.102 0.000 0.963 202 V CB 1.929 33.814 31.823 0.104 0.000 1.025 202 V HN 0.882 nan 8.190 nan 0.000 0.432 203 N N 1.002 119.767 118.700 0.108 0.000 2.205 203 N HA 0.273 5.014 4.740 0.001 0.000 0.201 203 N C 0.201 175.816 175.510 0.176 0.000 1.128 203 N CA 0.376 53.495 53.050 0.115 0.000 0.867 203 N CB 0.459 38.984 38.487 0.065 0.000 0.996 203 N HN 1.096 nan 8.380 nan 0.000 0.503 204 S N -2.221 113.589 115.700 0.185 0.000 2.596 204 S HA 0.370 4.841 4.470 0.001 0.000 0.270 204 S C 0.389 175.019 174.600 0.050 0.000 1.155 204 S CA -0.731 57.516 58.200 0.079 0.000 0.827 204 S CB 1.134 64.333 63.200 -0.001 0.000 1.130 204 S HN -0.205 nan 8.310 nan 0.000 0.467 205 V N 0.985 120.785 119.914 -0.190 0.000 2.515 205 V HA -0.108 4.013 4.120 0.001 0.000 0.250 205 V C 2.326 178.435 176.094 0.026 0.000 1.058 205 V CA 2.484 64.721 62.300 -0.106 0.000 1.064 205 V CB -1.040 30.648 31.823 -0.226 0.000 0.675 205 V HN 1.035 nan 8.190 nan 0.000 0.461 206 D N -0.124 120.276 120.400 0.000 0.000 2.144 206 D HA -0.161 4.480 4.640 0.001 0.000 0.200 206 D C 2.215 178.554 176.300 0.065 0.000 0.978 206 D CA 0.997 55.011 54.000 0.025 0.000 0.833 206 D CB -0.002 40.787 40.800 -0.018 0.000 0.961 206 D HN 0.355 nan 8.370 nan 0.000 0.470 207 E N -0.176 120.061 120.200 0.061 0.000 2.110 207 E HA -0.146 4.205 4.350 0.001 0.000 0.193 207 E C 2.121 178.776 176.600 0.092 0.000 0.988 207 E CA 0.355 56.799 56.400 0.073 0.000 0.804 207 E CB -0.263 29.482 29.700 0.074 0.000 0.745 207 E HN 0.325 nan 8.360 nan 0.000 0.458 208 L N 1.217 122.508 121.223 0.114 0.000 2.046 208 L HA -0.168 4.173 4.340 0.001 0.000 0.208 208 L C 2.448 179.366 176.870 0.080 0.000 1.077 208 L CA 1.845 56.749 54.840 0.106 0.000 0.747 208 L CB -0.790 41.371 42.059 0.170 0.000 0.896 208 L HN 0.174 nan 8.230 nan 0.000 0.432 209 H N 0.562 119.639 119.070 0.011 0.000 2.290 209 H HA -0.188 4.369 4.556 0.001 0.000 0.298 209 H C 2.108 177.410 175.328 -0.044 0.000 1.087 209 H CA 2.325 58.361 56.048 -0.020 0.000 1.291 209 H CB 0.111 29.868 29.762 -0.009 0.000 1.369 209 H HN 0.383 nan 8.280 nan 0.000 0.492 210 K N 0.170 120.707 120.400 0.229 0.000 2.032 210 K HA -0.173 4.147 4.320 0.001 0.000 0.209 210 K C 2.398 179.035 176.600 0.061 0.000 1.048 210 K CA 1.593 57.964 56.287 0.140 0.000 0.927 210 K CB 0.002 32.552 32.500 0.084 0.000 0.712 210 K HN 0.036 nan 8.250 nan 0.000 0.441 211 K N 1.553 121.974 120.400 0.034 0.000 2.097 211 K HA -0.049 4.271 4.320 0.001 0.000 0.206 211 K C 1.791 178.341 176.600 -0.082 0.000 1.049 211 K CA 1.117 57.396 56.287 -0.013 0.000 0.933 211 K CB -0.211 32.282 32.500 -0.012 0.000 0.717 211 K HN 0.095 nan 8.250 nan 0.000 0.442 212 I N 0.271 120.774 120.570 -0.113 0.000 2.208 212 I HA -0.312 3.858 4.170 0.001 0.000 0.245 212 I C 2.003 178.083 176.117 -0.063 0.000 1.097 212 I CA 1.127 62.334 61.300 -0.156 0.000 1.363 212 I CB -0.238 37.565 38.000 -0.328 0.000 1.051 212 I HN 0.132 nan 8.210 nan 0.000 0.413 213 L N 0.607 121.780 121.223 -0.084 0.000 1.988 213 L HA -0.196 4.145 4.340 0.001 0.000 0.207 213 L C 2.445 179.325 176.870 0.017 0.000 1.071 213 L CA 1.584 56.396 54.840 -0.046 0.000 0.744 213 L CB -0.843 41.162 42.059 -0.090 0.000 0.893 213 L HN 0.331 nan 8.230 nan 0.000 0.433 214 E N 0.354 120.571 120.200 0.028 0.000 2.510 214 E HA -0.094 4.257 4.350 0.001 0.000 0.202 214 E C 0.895 177.535 176.600 0.067 0.000 1.072 214 E CA 0.228 56.658 56.400 0.049 0.000 0.883 214 E CB -0.141 29.592 29.700 0.054 0.000 0.818 214 E HN 0.441 nan 8.360 nan 0.000 0.548 215 L N 0.000 121.270 121.223 0.078 0.000 2.949 215 L HA 0.000 4.341 4.340 0.001 0.000 0.249 215 L CA 0.000 54.918 54.840 0.130 0.000 0.813 215 L CB 0.000 42.078 42.059 0.032 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502