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 2r28_1_B DATA FIRST_RESID 5 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMTA 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.921 176.870 0.084 0.000 1.165 5 L CA 0.000 54.878 54.840 0.063 0.000 0.813 5 L CB 0.000 42.102 42.059 0.071 0.000 0.961 6 T N -3.258 111.334 114.554 0.065 0.000 0.541 6 T HA -0.190 4.182 4.350 0.036 0.000 0.774 6 T C 0.644 175.392 174.700 0.079 0.000 0.992 6 T CA 1.005 63.143 62.100 0.064 0.000 4.077 6 T CB -0.626 68.280 68.868 0.063 0.000 2.303 6 T HN 0.761 nan 8.240 nan 0.000 0.398 7 E N 1.008 121.246 120.200 0.063 0.000 2.268 7 E HA -0.127 4.245 4.350 0.036 0.000 0.195 7 E C 2.038 178.688 176.600 0.082 0.000 0.995 7 E CA 1.008 57.449 56.400 0.067 0.000 0.836 7 E CB -0.019 29.708 29.700 0.045 0.000 0.763 7 E HN 0.809 nan 8.360 nan 0.000 0.491 8 E N 1.311 121.556 120.200 0.075 0.000 2.072 8 E HA -0.239 4.133 4.350 0.036 0.000 0.191 8 E C 1.908 178.567 176.600 0.098 0.000 0.985 8 E CA 1.027 57.470 56.400 0.071 0.000 0.801 8 E CB 0.109 29.840 29.700 0.051 0.000 0.750 8 E HN 0.284 nan 8.360 nan 0.000 0.452 9 Q N 0.007 119.886 119.800 0.131 0.000 2.084 9 Q HA -0.140 4.222 4.340 0.036 0.000 0.202 9 Q C 2.300 178.531 176.000 0.385 0.000 0.978 9 Q CA 1.390 57.314 55.803 0.202 0.000 0.844 9 Q CB 0.018 28.916 28.738 0.267 0.000 0.898 9 Q HN 0.377 nan 8.270 nan 0.000 0.426 10 I N 0.486 121.258 120.570 0.336 0.000 2.179 10 I HA -0.216 3.976 4.170 0.036 0.000 0.242 10 I C 2.356 178.673 176.117 0.334 0.000 1.088 10 I CA 1.343 62.869 61.300 0.376 0.000 1.357 10 I CB -1.684 36.435 38.000 0.198 0.000 1.051 10 I HN 0.122 nan 8.210 nan 0.000 0.409 11 A N 0.661 123.602 122.820 0.201 0.000 1.986 11 A HA -0.229 4.113 4.320 0.036 0.000 0.220 11 A C 2.263 179.947 177.584 0.167 0.000 1.171 11 A CA 1.797 53.927 52.037 0.154 0.000 0.640 11 A CB -0.652 18.405 19.000 0.095 0.000 0.811 11 A HN 0.538 nan 8.150 nan 0.000 0.451 12 E N -1.353 118.931 120.200 0.141 0.000 2.072 12 E HA -0.101 4.271 4.350 0.036 0.000 0.190 12 E C 1.646 178.296 176.600 0.084 0.000 0.982 12 E CA 1.047 57.471 56.400 0.041 0.000 0.803 12 E CB -0.248 29.388 29.700 -0.108 0.000 0.755 12 E HN 0.735 nan 8.360 nan 0.000 0.453 13 F N 1.514 121.611 119.950 0.245 0.000 2.171 13 F HA -0.139 4.394 4.527 0.009 0.000 0.300 13 F C 2.356 178.469 175.800 0.521 0.000 1.090 13 F CA 1.065 59.280 58.000 0.358 0.000 1.293 13 F CB -0.042 39.151 39.000 0.322 0.000 1.013 13 F HN -0.138 nan 8.300 nan 0.000 0.486 14 K N 0.062 120.840 120.400 0.630 0.000 2.026 14 K HA -0.236 4.106 4.320 0.036 0.000 0.208 14 K C 2.029 178.846 176.600 0.363 0.000 1.048 14 K CA 1.750 58.325 56.287 0.480 0.000 0.929 14 K CB -0.239 32.399 32.500 0.230 0.000 0.713 14 K HN 0.070 nan 8.250 nan 0.000 0.439 15 E N 0.485 120.840 120.200 0.259 0.000 2.085 15 E HA -0.184 4.187 4.350 0.036 0.000 0.194 15 E C 1.700 178.422 176.600 0.203 0.000 0.994 15 E CA 1.565 58.073 56.400 0.181 0.000 0.801 15 E CB -0.130 29.640 29.700 0.116 0.000 0.743 15 E HN 0.344 nan 8.360 nan 0.000 0.453 16 A N -0.269 122.718 122.820 0.278 0.000 1.902 16 A HA -0.161 4.181 4.320 0.036 0.000 0.217 16 A C 2.178 179.987 177.584 0.374 0.000 1.181 16 A CA 1.407 53.669 52.037 0.375 0.000 0.623 16 A CB -0.947 18.343 19.000 0.484 0.000 0.818 16 A HN 0.450 nan 8.150 nan 0.000 0.443 17 F N 1.687 121.698 119.950 0.100 0.000 2.126 17 F HA -0.217 4.331 4.527 0.034 0.000 0.299 17 F C 2.810 178.557 175.800 -0.089 0.000 1.096 17 F CA 2.138 59.910 58.000 -0.380 0.000 1.255 17 F CB -0.178 38.764 39.000 -0.097 0.000 0.997 17 F HN 0.325 nan 8.300 nan 0.000 0.479 18 S N 0.251 116.084 115.700 0.223 0.000 2.423 18 S HA -0.144 4.348 4.470 0.036 0.000 0.231 18 S C 2.079 176.680 174.600 0.001 0.000 1.014 18 S CA 0.863 59.139 58.200 0.127 0.000 0.965 18 S CB -0.776 62.514 63.200 0.151 0.000 0.785 18 S HN 0.332 nan 8.310 nan 0.000 0.495 19 L N 0.338 121.555 121.223 -0.011 0.000 1.990 19 L HA -0.006 4.356 4.340 0.036 0.000 0.213 19 L C 2.318 179.049 176.870 -0.231 0.000 1.072 19 L CA 1.936 56.693 54.840 -0.138 0.000 0.755 19 L CB -1.522 40.412 42.059 -0.209 0.000 0.889 19 L HN 0.362 nan 8.230 nan 0.000 0.432 20 F N -0.283 119.535 119.950 -0.220 0.000 2.234 20 F HA -0.092 4.456 4.527 0.035 0.000 0.296 20 F C 1.159 176.777 175.800 -0.304 0.000 1.089 20 F CA 0.506 58.347 58.000 -0.264 0.000 1.343 20 F CB -0.197 38.581 39.000 -0.370 0.000 1.040 20 F HN 0.108 nan 8.300 nan 0.000 0.498 21 D N 0.484 120.745 120.400 -0.233 0.000 2.494 21 D HA 0.080 4.741 4.640 0.036 0.000 0.217 21 D C 0.972 177.232 176.300 -0.066 0.000 1.153 21 D CA 0.186 54.070 54.000 -0.193 0.000 0.954 21 D CB 0.279 40.904 40.800 -0.292 0.000 1.034 21 D HN 0.065 nan 8.370 nan 0.000 0.518 22 K N 1.384 121.754 120.400 -0.050 0.000 2.057 22 K HA -0.115 4.227 4.320 0.036 0.000 0.206 22 K C 1.162 177.756 176.600 -0.010 0.000 1.050 22 K CA 1.448 57.715 56.287 -0.033 0.000 0.935 22 K CB 0.216 32.695 32.500 -0.036 0.000 0.715 22 K HN 0.462 nan 8.250 nan 0.000 0.439 23 D N -1.107 119.292 120.400 -0.001 0.000 2.317 23 D HA -0.022 4.639 4.640 0.036 0.000 0.211 23 D C 1.021 177.336 176.300 0.025 0.000 0.966 23 D CA 0.934 54.940 54.000 0.010 0.000 0.876 23 D CB -0.075 40.731 40.800 0.011 0.000 0.927 23 D HN 0.255 nan 8.370 nan 0.000 0.519 24 G N 1.219 110.042 108.800 0.039 0.000 2.149 24 G HA2 -0.312 3.670 3.960 0.036 0.000 0.235 24 G HA3 -0.312 3.670 3.960 0.036 0.000 0.235 24 G C 0.517 175.465 174.900 0.080 0.000 1.018 24 G CA 0.657 45.799 45.100 0.070 0.000 0.728 24 G HN 0.538 nan 8.290 nan 0.000 0.508 25 D N -0.963 119.482 120.400 0.075 0.000 2.097 25 D HA 0.302 4.964 4.640 0.036 0.000 0.197 25 D C 2.024 178.391 176.300 0.111 0.000 0.984 25 D CA 2.075 56.120 54.000 0.074 0.000 0.826 25 D CB -0.454 40.379 40.800 0.056 0.000 0.973 25 D HN 1.615 nan 8.370 nan 0.000 0.460 26 G N -1.230 107.688 108.800 0.198 0.000 2.227 26 G HA2 -0.073 3.909 3.960 0.036 0.000 0.168 26 G HA3 -0.073 3.909 3.960 0.036 0.000 0.168 26 G C 0.326 175.443 174.900 0.361 0.000 1.006 26 G CA 0.257 45.529 45.100 0.286 0.000 0.684 26 G HN 0.904 nan 8.290 nan 0.000 0.489 27 T N -1.261 113.442 114.554 0.249 0.000 2.907 27 T HA 0.807 5.179 4.350 0.036 0.000 0.290 27 T C -0.533 174.205 174.700 0.063 0.000 1.066 27 T CA -0.914 61.314 62.100 0.214 0.000 1.012 27 T CB 2.543 71.490 68.868 0.133 0.000 1.184 27 T HN 0.530 nan 8.240 nan 0.000 0.522 28 I N 2.470 123.050 120.570 0.017 0.000 2.410 28 I HA 0.377 4.568 4.170 0.036 0.000 0.286 28 I C 0.515 176.625 176.117 -0.011 0.000 1.009 28 I CA -0.781 60.479 61.300 -0.067 0.000 1.111 28 I CB 2.122 40.011 38.000 -0.185 0.000 1.262 28 I HN 0.952 nan 8.210 nan 0.000 0.443 29 T N -0.171 114.381 114.554 -0.003 0.000 2.934 29 T HA 0.213 4.585 4.350 0.036 0.000 0.283 29 T C 1.430 176.138 174.700 0.013 0.000 1.005 29 T CA -0.100 62.006 62.100 0.010 0.000 1.041 29 T CB 1.518 70.393 68.868 0.012 0.000 1.042 29 T HN 0.736 nan 8.240 nan 0.000 0.505 30 T N -0.340 114.222 114.554 0.015 0.000 2.649 30 T HA -0.285 4.087 4.350 0.036 0.000 0.268 30 T C 1.731 176.445 174.700 0.024 0.000 1.036 30 T CA 1.619 63.730 62.100 0.019 0.000 1.157 30 T CB -0.680 68.197 68.868 0.015 0.000 0.861 30 T HN 0.701 nan 8.240 nan 0.000 0.445 31 K N 0.962 121.373 120.400 0.018 0.000 2.000 31 K HA -0.232 4.109 4.320 0.036 0.000 0.218 31 K C 2.620 179.234 176.600 0.023 0.000 1.053 31 K CA 2.265 58.563 56.287 0.017 0.000 0.946 31 K CB -0.285 32.222 32.500 0.012 0.000 0.723 31 K HN 0.571 nan 8.250 nan 0.000 0.446 32 E N 0.416 120.631 120.200 0.024 0.000 2.085 32 E HA -0.198 4.174 4.350 0.036 0.000 0.194 32 E C 2.162 178.815 176.600 0.088 0.000 0.994 32 E CA 1.065 57.486 56.400 0.034 0.000 0.801 32 E CB -0.038 29.669 29.700 0.013 0.000 0.743 32 E HN 0.274 nan 8.360 nan 0.000 0.453 33 L N 0.057 121.348 121.223 0.114 0.000 2.012 33 L HA -0.173 4.188 4.340 0.036 0.000 0.210 33 L C 2.527 179.489 176.870 0.153 0.000 1.073 33 L CA 1.397 56.355 54.840 0.197 0.000 0.748 33 L CB -0.727 41.393 42.059 0.101 0.000 0.891 33 L HN 0.281 nan 8.230 nan 0.000 0.431 34 G N -1.108 107.741 108.800 0.081 0.000 2.476 34 G HA2 -0.293 3.688 3.960 0.036 0.000 0.218 34 G HA3 -0.293 3.688 3.960 0.036 0.000 0.218 34 G C 1.489 176.412 174.900 0.039 0.000 1.164 34 G CA 1.437 46.569 45.100 0.054 0.000 0.768 34 G HN 0.331 nan 8.290 nan 0.000 0.560 35 T N 0.350 114.921 114.554 0.027 0.000 2.867 35 T HA -0.041 4.331 4.350 0.036 0.000 0.268 35 T C 2.426 177.108 174.700 -0.030 0.000 1.057 35 T CA 1.138 63.237 62.100 -0.002 0.000 1.136 35 T CB -0.035 68.828 68.868 -0.008 0.000 0.874 35 T HN 0.095 nan 8.240 nan 0.000 0.466 36 V N 0.517 120.408 119.914 -0.038 0.000 2.725 36 V HA 0.087 4.229 4.120 0.036 0.000 0.247 36 V C 2.305 178.342 176.094 -0.096 0.000 1.058 36 V CA 0.898 63.109 62.300 -0.149 0.000 1.080 36 V CB -0.383 31.198 31.823 -0.402 0.000 0.713 36 V HN 0.383 nan 8.190 nan 0.000 0.465 37 M N -0.439 119.176 119.600 0.026 0.000 2.117 37 M HA -0.152 4.350 4.480 0.036 0.000 0.262 37 M C 2.403 178.710 176.300 0.013 0.000 1.065 37 M CA 1.897 57.230 55.300 0.055 0.000 1.114 37 M CB -0.226 32.433 32.600 0.099 0.000 1.361 37 M HN 0.157 nan 8.290 nan 0.000 0.408 38 R N -1.057 119.446 120.500 0.005 0.000 2.080 38 R HA -0.130 4.232 4.340 0.036 0.000 0.236 38 R C 2.224 178.512 176.300 -0.020 0.000 1.137 38 R CA 1.860 57.957 56.100 -0.005 0.000 0.943 38 R CB -0.833 29.465 30.300 -0.004 0.000 0.846 38 R HN 0.307 nan 8.270 nan 0.000 0.431 39 S N 0.915 116.593 115.700 -0.037 0.000 2.423 39 S HA -0.114 4.378 4.470 0.036 0.000 0.238 39 S C 1.550 176.120 174.600 -0.050 0.000 1.028 39 S CA 1.111 59.280 58.200 -0.051 0.000 1.000 39 S CB -0.085 63.068 63.200 -0.078 0.000 0.797 39 S HN 0.253 nan 8.310 nan 0.000 0.487 40 L N -0.520 120.675 121.223 -0.047 0.000 2.700 40 L HA 0.358 4.720 4.340 0.036 0.000 0.234 40 L C 1.578 178.440 176.870 -0.014 0.000 1.156 40 L CA 0.344 55.162 54.840 -0.036 0.000 0.946 40 L CB 0.181 42.215 42.059 -0.042 0.000 1.216 40 L HN 0.453 nan 8.230 nan 0.000 0.493 41 G N -1.311 107.483 108.800 -0.010 0.000 2.380 41 G HA2 -0.164 3.818 3.960 0.036 0.000 0.197 41 G HA3 -0.164 3.818 3.960 0.036 0.000 0.197 41 G C 0.327 175.228 174.900 0.002 0.000 1.001 41 G CA -0.571 44.526 45.100 -0.004 0.000 0.668 41 G HN 0.206 nan 8.290 nan 0.000 0.483 42 Q N -0.008 119.796 119.800 0.008 0.000 2.199 42 Q HA 0.544 4.906 4.340 0.036 0.000 0.232 42 Q C -0.493 175.515 176.000 0.012 0.000 0.969 42 Q CA -0.486 55.325 55.803 0.014 0.000 0.925 42 Q CB 1.296 30.050 28.738 0.027 0.000 1.198 42 Q HN 0.203 nan 8.270 nan 0.000 0.494 43 N N 1.307 120.015 118.700 0.013 0.000 2.642 43 N HA 0.207 4.969 4.740 0.036 0.000 0.308 43 N C -2.476 173.042 175.510 0.013 0.000 1.914 43 N CA -1.276 51.781 53.050 0.011 0.000 0.893 43 N CB 0.435 38.925 38.487 0.006 0.000 1.322 43 N HN 0.288 nan 8.380 nan 0.000 0.490 44 P HA 0.123 nan 4.420 nan 0.000 0.269 44 P C 0.105 177.415 177.300 0.016 0.000 1.209 44 P CA -0.008 63.103 63.100 0.020 0.000 0.776 44 P CB 0.571 32.289 31.700 0.029 0.000 0.876 45 T N -1.099 113.463 114.554 0.013 0.000 2.816 45 T HA 0.128 4.500 4.350 0.036 0.000 0.282 45 T C 1.224 175.931 174.700 0.012 0.000 0.993 45 T CA -0.601 61.505 62.100 0.010 0.000 0.994 45 T CB 0.830 69.703 68.868 0.008 0.000 1.025 45 T HN 0.302 nan 8.240 nan 0.000 0.529 46 E N 0.574 120.780 120.200 0.010 0.000 2.153 46 E HA -0.091 4.281 4.350 0.036 0.000 0.194 46 E C 2.396 179.001 176.600 0.009 0.000 0.988 46 E CA 1.401 57.807 56.400 0.010 0.000 0.811 46 E CB -0.861 28.845 29.700 0.009 0.000 0.746 46 E HN 0.818 nan 8.360 nan 0.000 0.466 47 A N 1.254 124.079 122.820 0.007 0.000 1.930 47 A HA -0.206 4.135 4.320 0.036 0.000 0.217 47 A C 2.135 179.723 177.584 0.006 0.000 1.175 47 A CA 1.611 53.652 52.037 0.006 0.000 0.627 47 A CB -0.413 18.590 19.000 0.004 0.000 0.815 47 A HN 0.294 nan 8.150 nan 0.000 0.443 48 E N 0.006 120.210 120.200 0.008 0.000 2.051 48 E HA -0.177 4.195 4.350 0.036 0.000 0.192 48 E C 1.891 178.497 176.600 0.009 0.000 0.991 48 E CA 1.228 57.633 56.400 0.008 0.000 0.799 48 E CB -0.234 29.473 29.700 0.011 0.000 0.748 48 E HN 0.629 nan 8.360 nan 0.000 0.449 49 L N 0.641 121.872 121.223 0.013 0.000 2.046 49 L HA -0.214 4.147 4.340 0.036 0.000 0.208 49 L C 2.899 179.774 176.870 0.009 0.000 1.077 49 L CA 1.114 55.963 54.840 0.015 0.000 0.747 49 L CB -0.469 41.603 42.059 0.022 0.000 0.896 49 L HN 0.204 nan 8.230 nan 0.000 0.432 50 Q N -0.255 119.550 119.800 0.007 0.000 2.119 50 Q HA -0.246 4.116 4.340 0.036 0.000 0.201 50 Q C 1.898 177.899 176.000 0.002 0.000 0.972 50 Q CA 1.665 57.471 55.803 0.005 0.000 0.847 50 Q CB -0.299 28.442 28.738 0.005 0.000 0.903 50 Q HN 0.565 nan 8.270 nan 0.000 0.433 51 D N -0.016 120.384 120.400 0.001 0.000 2.144 51 D HA -0.153 4.508 4.640 0.036 0.000 0.199 51 D C 1.862 178.158 176.300 -0.007 0.000 0.984 51 D CA 0.776 54.774 54.000 -0.003 0.000 0.834 51 D CB 0.106 40.904 40.800 -0.003 0.000 0.955 51 D HN 0.236 nan 8.370 nan 0.000 0.465 52 M N 0.219 119.815 119.600 -0.007 0.000 2.086 52 M HA -0.146 4.356 4.480 0.036 0.000 0.261 52 M C 2.489 178.778 176.300 -0.019 0.000 1.067 52 M CA 1.203 56.494 55.300 -0.015 0.000 1.116 52 M CB -0.135 32.458 32.600 -0.012 0.000 1.348 52 M HN 0.092 nan 8.290 nan 0.000 0.407 53 I N -0.101 120.463 120.570 -0.010 0.000 2.286 53 I HA -0.279 3.912 4.170 0.036 0.000 0.245 53 I C 2.033 178.148 176.117 -0.004 0.000 1.104 53 I CA 0.844 62.141 61.300 -0.006 0.000 1.397 53 I CB -0.606 37.395 38.000 0.002 0.000 1.072 53 I HN 0.334 nan 8.210 nan 0.000 0.417 54 N N 0.880 119.578 118.700 -0.004 0.000 2.104 54 N HA -0.233 4.529 4.740 0.036 0.000 0.190 54 N C 1.765 177.271 175.510 -0.008 0.000 1.024 54 N CA 1.326 54.374 53.050 -0.003 0.000 0.853 54 N CB -0.334 38.152 38.487 -0.003 0.000 1.008 54 N HN 0.267 nan 8.380 nan 0.000 0.424 55 E N 0.191 120.383 120.200 -0.012 0.000 2.147 55 E HA -0.149 4.223 4.350 0.036 0.000 0.199 55 E C 1.485 178.074 176.600 -0.020 0.000 1.005 55 E CA 1.155 57.545 56.400 -0.017 0.000 0.810 55 E CB 0.117 29.803 29.700 -0.023 0.000 0.736 55 E HN 0.365 nan 8.360 nan 0.000 0.460 56 V N -2.496 117.407 119.914 -0.019 0.000 3.380 56 V HA 0.249 4.391 4.120 0.036 0.000 0.307 56 V C 0.198 176.290 176.094 -0.005 0.000 1.434 56 V CA -0.063 62.225 62.300 -0.019 0.000 1.075 56 V CB 0.590 32.394 31.823 -0.032 0.000 0.954 56 V HN -0.072 nan 8.190 nan 0.000 0.444 57 D N 1.837 122.237 120.400 -0.000 0.000 2.619 57 D HA 0.540 5.201 4.640 0.036 0.000 0.224 57 D C 1.472 177.776 176.300 0.006 0.000 1.133 57 D CA 0.605 54.611 54.000 0.009 0.000 1.017 57 D CB 1.025 41.831 40.800 0.010 0.000 1.077 57 D HN 0.393 nan 8.370 nan 0.000 0.503 58 A N 2.694 125.517 122.820 0.005 0.000 2.070 58 A HA -0.165 4.177 4.320 0.036 0.000 0.220 58 A C 1.449 179.036 177.584 0.006 0.000 1.159 58 A CA 1.339 53.377 52.037 0.003 0.000 0.656 58 A CB -0.099 18.902 19.000 0.001 0.000 0.800 58 A HN 0.518 nan 8.150 nan 0.000 0.453 59 D N -1.293 119.114 120.400 0.011 0.000 2.427 59 D HA 0.256 4.918 4.640 0.036 0.000 0.224 59 D C 0.940 177.247 176.300 0.011 0.000 1.157 59 D CA 0.126 54.134 54.000 0.012 0.000 0.828 59 D CB -1.241 39.569 40.800 0.017 0.000 0.974 59 D HN 0.359 nan 8.370 nan 0.000 0.498 60 G N 2.385 111.191 108.800 0.009 0.000 2.180 60 G HA2 -0.339 3.643 3.960 0.036 0.000 0.259 60 G HA3 -0.339 3.643 3.960 0.036 0.000 0.259 60 G C 0.551 175.457 174.900 0.011 0.000 0.806 60 G CA 0.771 45.876 45.100 0.009 0.000 1.131 60 G HN 0.609 nan 8.290 nan 0.000 0.411 61 N N -0.005 118.704 118.700 0.015 0.000 2.238 61 N HA 0.299 5.060 4.740 0.036 0.000 0.235 61 N C 1.431 176.952 175.510 0.018 0.000 1.209 61 N CA 0.432 53.492 53.050 0.016 0.000 0.879 61 N CB 0.127 38.626 38.487 0.020 0.000 1.136 61 N HN 1.276 nan 8.380 nan 0.000 0.517 62 G N 0.317 109.127 108.800 0.016 0.000 2.175 62 G HA2 -0.324 3.658 3.960 0.036 0.000 0.265 62 G HA3 -0.324 3.658 3.960 0.036 0.000 0.265 62 G C 0.149 175.061 174.900 0.019 0.000 0.979 62 G CA 1.182 46.291 45.100 0.015 0.000 0.663 62 G HN 0.907 nan 8.290 nan 0.000 0.533 63 T N -2.461 112.109 114.554 0.026 0.000 2.864 63 T HA 0.762 5.133 4.350 0.036 0.000 0.289 63 T C -0.347 174.382 174.700 0.047 0.000 1.082 63 T CA -0.947 61.173 62.100 0.033 0.000 1.009 63 T CB 2.508 71.400 68.868 0.039 0.000 1.234 63 T HN 0.498 nan 8.240 nan 0.000 0.526 64 I N 2.572 123.179 120.570 0.062 0.000 2.382 64 I HA 0.328 4.520 4.170 0.036 0.000 0.286 64 I C -0.322 175.908 176.117 0.187 0.000 1.002 64 I CA -0.795 60.565 61.300 0.100 0.000 1.135 64 I CB 1.390 39.440 38.000 0.084 0.000 1.288 64 I HN 0.807 nan 8.210 nan 0.000 0.448 65 D N 4.955 125.466 120.400 0.186 0.000 2.478 65 D HA 0.032 4.694 4.640 0.036 0.000 0.269 65 D C 0.949 177.438 176.300 0.315 0.000 1.232 65 D CA -0.333 53.809 54.000 0.236 0.000 1.059 65 D CB 0.490 41.373 40.800 0.138 0.000 1.104 65 D HN 0.396 nan 8.370 nan 0.000 0.566 66 F N 0.439 120.384 119.950 -0.007 0.000 2.102 66 F HA -0.021 4.525 4.527 0.031 0.000 0.298 66 F C -0.892 174.961 175.800 0.087 0.000 1.105 66 F CA 1.284 59.206 58.000 -0.130 0.000 1.239 66 F CB -0.958 37.756 39.000 -0.477 0.000 0.991 66 F HN 0.243 nan 8.300 nan 0.000 0.474 67 P HA -0.156 nan 4.420 nan 0.000 0.221 67 P C 1.002 178.294 177.300 -0.013 0.000 1.150 67 P CA 1.656 64.771 63.100 0.025 0.000 0.800 67 P CB -0.150 31.585 31.700 0.058 0.000 0.787 68 E N -1.083 119.147 120.200 0.049 0.000 2.106 68 E HA -0.144 4.227 4.350 0.036 0.000 0.192 68 E C 1.866 178.486 176.600 0.034 0.000 0.984 68 E CA 0.682 57.103 56.400 0.036 0.000 0.806 68 E CB -0.569 29.169 29.700 0.064 0.000 0.750 68 E HN 0.192 nan 8.360 nan 0.000 0.458 69 F N 1.303 121.207 119.950 -0.076 0.000 2.146 69 F HA -0.186 4.364 4.527 0.039 0.000 0.298 69 F C 1.837 177.528 175.800 -0.181 0.000 1.096 69 F CA 0.866 58.796 58.000 -0.118 0.000 1.275 69 F CB -0.052 38.953 39.000 0.009 0.000 1.008 69 F HN -0.065 nan 8.300 nan 0.000 0.480 70 L N 0.466 121.503 121.223 -0.310 0.000 2.013 70 L HA -0.247 4.114 4.340 0.036 0.000 0.212 70 L C 2.533 179.220 176.870 -0.304 0.000 1.073 70 L CA 2.366 56.956 54.840 -0.418 0.000 0.753 70 L CB -1.640 40.167 42.059 -0.420 0.000 0.890 70 L HN 0.171 nan 8.230 nan 0.000 0.432 71 T N -0.936 113.495 114.554 -0.205 0.000 2.746 71 T HA -0.275 4.096 4.350 0.036 0.000 0.267 71 T C 1.877 176.483 174.700 -0.157 0.000 1.039 71 T CA 1.738 63.750 62.100 -0.147 0.000 1.142 71 T CB -0.251 68.563 68.868 -0.092 0.000 0.866 71 T HN 0.361 nan 8.240 nan 0.000 0.444 72 M N 0.431 119.916 119.600 -0.192 0.000 2.080 72 M HA -0.123 4.378 4.480 0.036 0.000 0.260 72 M C 2.057 178.205 176.300 -0.254 0.000 1.068 72 M CA 1.718 56.895 55.300 -0.204 0.000 1.109 72 M CB -0.234 32.233 32.600 -0.223 0.000 1.342 72 M HN 0.088 nan 8.290 nan 0.000 0.405 73 M N 0.636 119.994 119.600 -0.404 0.000 2.108 73 M HA -0.120 4.382 4.480 0.036 0.000 0.261 73 M C 2.520 178.751 176.300 -0.115 0.000 1.066 73 M CA 1.945 57.063 55.300 -0.303 0.000 1.107 73 M CB -1.901 30.474 32.600 -0.375 0.000 1.356 73 M HN 0.550 nan 8.290 nan 0.000 0.406 74 A N -0.126 122.638 122.820 -0.094 0.000 1.865 74 A HA -0.213 4.129 4.320 0.036 0.000 0.217 74 A C 2.398 179.955 177.584 -0.046 0.000 1.191 74 A CA 2.066 54.078 52.037 -0.042 0.000 0.623 74 A CB -0.754 18.205 19.000 -0.069 0.000 0.826 74 A HN 0.449 nan 8.150 nan 0.000 0.444 75 R N -0.587 119.872 120.500 -0.069 0.000 2.080 75 R HA -0.148 4.214 4.340 0.036 0.000 0.236 75 R C 2.164 178.437 176.300 -0.046 0.000 1.137 75 R CA 1.775 57.842 56.100 -0.055 0.000 0.943 75 R CB -0.159 30.102 30.300 -0.064 0.000 0.846 75 R HN 0.295 nan 8.270 nan 0.000 0.431 76 K N 0.122 120.486 120.400 -0.061 0.000 2.097 76 K HA -0.132 4.210 4.320 0.036 0.000 0.206 76 K C 2.094 178.678 176.600 -0.027 0.000 1.049 76 K CA 1.622 57.882 56.287 -0.045 0.000 0.933 76 K CB -0.197 32.268 32.500 -0.058 0.000 0.717 76 K HN 0.316 nan 8.250 nan 0.000 0.442 77 M N 0.626 120.210 119.600 -0.027 0.000 2.132 77 M HA -0.133 4.369 4.480 0.036 0.000 0.263 77 M C 2.321 178.620 176.300 -0.002 0.000 1.065 77 M CA 1.481 56.775 55.300 -0.009 0.000 1.122 77 M CB -0.281 32.319 32.600 0.000 0.000 1.365 77 M HN 0.013 nan 8.290 nan 0.000 0.411 78 K N 0.673 121.070 120.400 -0.005 0.000 2.020 78 K HA -0.233 4.109 4.320 0.036 0.000 0.212 78 K C 1.406 178.004 176.600 -0.002 0.000 1.050 78 K CA 2.101 58.386 56.287 -0.003 0.000 0.929 78 K CB -0.147 32.347 32.500 -0.009 0.000 0.714 78 K HN 0.232 nan 8.250 nan 0.000 0.443 79 D N -0.144 120.252 120.400 -0.007 0.000 2.104 79 D HA -0.140 4.522 4.640 0.036 0.000 0.194 79 D C 1.886 178.190 176.300 0.008 0.000 0.994 79 D CA 1.583 55.582 54.000 -0.003 0.000 0.830 79 D CB -0.619 40.176 40.800 -0.008 0.000 0.959 79 D HN 0.267 nan 8.370 nan 0.000 0.452 80 T N 0.977 115.535 114.554 0.008 0.000 2.746 80 T HA -0.120 4.251 4.350 0.036 0.000 0.267 80 T C 1.264 175.977 174.700 0.022 0.000 1.039 80 T CA 1.239 63.348 62.100 0.016 0.000 1.142 80 T CB -0.217 68.658 68.868 0.012 0.000 0.866 80 T HN 0.065 nan 8.240 nan 0.000 0.444 81 D N 0.600 121.011 120.400 0.019 0.000 2.097 81 D HA -0.053 4.608 4.640 0.036 0.000 0.195 81 D C 2.371 178.691 176.300 0.032 0.000 0.989 81 D CA 1.046 55.060 54.000 0.024 0.000 0.827 81 D CB -0.558 40.253 40.800 0.019 0.000 0.966 81 D HN 0.277 nan 8.370 nan 0.000 0.456 82 S N 0.106 115.821 115.700 0.025 0.000 2.348 82 S HA -0.209 4.282 4.470 0.036 0.000 0.221 82 S C 1.869 176.497 174.600 0.047 0.000 1.033 82 S CA 1.661 59.877 58.200 0.026 0.000 1.010 82 S CB -0.181 63.024 63.200 0.008 0.000 0.891 82 S HN 0.277 nan 8.310 nan 0.000 0.442 83 E N 0.389 120.619 120.200 0.050 0.000 2.070 83 E HA -0.224 4.147 4.350 0.036 0.000 0.197 83 E C 2.015 178.680 176.600 0.108 0.000 1.004 83 E CA 1.615 58.065 56.400 0.084 0.000 0.805 83 E CB -0.250 29.493 29.700 0.072 0.000 0.744 83 E HN 0.679 nan 8.360 nan 0.000 0.451 84 E N 0.101 120.346 120.200 0.076 0.000 2.077 84 E HA -0.214 4.157 4.350 0.036 0.000 0.193 84 E C 2.121 178.781 176.600 0.099 0.000 0.989 84 E CA 1.277 57.721 56.400 0.074 0.000 0.800 84 E CB -0.024 29.706 29.700 0.050 0.000 0.746 84 E HN 0.352 nan 8.360 nan 0.000 0.452 85 E N 0.434 120.692 120.200 0.097 0.000 2.051 85 E HA -0.167 4.204 4.350 0.036 0.000 0.192 85 E C 2.089 178.792 176.600 0.172 0.000 0.991 85 E CA 0.915 57.381 56.400 0.110 0.000 0.799 85 E CB -0.000 29.748 29.700 0.080 0.000 0.748 85 E HN 0.243 nan 8.360 nan 0.000 0.449 86 I N 0.311 120.994 120.570 0.188 0.000 2.202 86 I HA -0.235 3.957 4.170 0.036 0.000 0.242 86 I C 2.605 178.986 176.117 0.441 0.000 1.091 86 I CA 0.895 62.377 61.300 0.303 0.000 1.368 86 I CB -0.153 37.964 38.000 0.195 0.000 1.058 86 I HN -0.015 nan 8.210 nan 0.000 0.410 87 R N 1.093 121.798 120.500 0.342 0.000 2.105 87 R HA -0.233 4.129 4.340 0.036 0.000 0.239 87 R C 2.153 178.588 176.300 0.225 0.000 1.135 87 R CA 1.697 57.962 56.100 0.274 0.000 0.967 87 R CB -0.110 30.244 30.300 0.091 0.000 0.861 87 R HN 0.231 nan 8.270 nan 0.000 0.442 88 E N -0.527 119.785 120.200 0.187 0.000 2.107 88 E HA -0.039 4.333 4.350 0.036 0.000 0.191 88 E C 1.690 178.400 176.600 0.184 0.000 0.982 88 E CA 1.262 57.750 56.400 0.146 0.000 0.809 88 E CB -0.062 29.707 29.700 0.115 0.000 0.756 88 E HN 0.457 nan 8.360 nan 0.000 0.459 89 A N -0.047 122.929 122.820 0.261 0.000 1.930 89 A HA -0.142 4.200 4.320 0.036 0.000 0.217 89 A C 2.064 179.769 177.584 0.202 0.000 1.175 89 A CA 1.144 53.378 52.037 0.328 0.000 0.627 89 A CB -0.870 18.390 19.000 0.433 0.000 0.815 89 A HN 0.451 nan 8.150 nan 0.000 0.443 90 F N 0.720 120.574 119.950 -0.160 0.000 2.120 90 F HA -0.221 4.327 4.527 0.035 0.000 0.300 90 F C 2.411 178.098 175.800 -0.187 0.000 1.095 90 F CA 2.207 59.861 58.000 -0.575 0.000 1.249 90 F CB -0.153 38.595 39.000 -0.420 0.000 0.995 90 F HN 0.220 nan 8.300 nan 0.000 0.480 91 R N 0.028 120.546 120.500 0.030 0.000 2.120 91 R HA -0.124 4.238 4.340 0.036 0.000 0.234 91 R C 2.031 178.305 176.300 -0.043 0.000 1.123 91 R CA 1.673 57.763 56.100 -0.017 0.000 0.975 91 R CB -0.543 29.786 30.300 0.048 0.000 0.866 91 R HN 0.313 nan 8.270 nan 0.000 0.446 92 V N 0.757 120.689 119.914 0.031 0.000 2.295 92 V HA -0.243 3.899 4.120 0.036 0.000 0.246 92 V C 2.043 178.106 176.094 -0.052 0.000 1.049 92 V CA 1.908 64.223 62.300 0.024 0.000 1.024 92 V CB -0.594 31.282 31.823 0.088 0.000 0.648 92 V HN 0.243 nan 8.190 nan 0.000 0.447 93 F N 0.208 120.018 119.950 -0.233 0.000 2.084 93 F HA -0.092 4.456 4.527 0.035 0.000 0.296 93 F C 1.595 177.211 175.800 -0.306 0.000 1.111 93 F CA 1.536 59.378 58.000 -0.263 0.000 1.224 93 F CB -0.142 38.638 39.000 -0.367 0.000 0.991 93 F HN 0.142 nan 8.300 nan 0.000 0.471 94 D N 0.757 120.964 120.400 -0.321 0.000 2.671 94 D HA 0.001 4.662 4.640 0.036 0.000 0.228 94 D C 1.242 177.459 176.300 -0.138 0.000 1.102 94 D CA 0.185 53.996 54.000 -0.315 0.000 1.044 94 D CB 0.006 40.457 40.800 -0.582 0.000 1.113 94 D HN -0.112 nan 8.370 nan 0.000 0.480 95 K N 0.967 121.318 120.400 -0.080 0.000 2.097 95 K HA -0.133 4.209 4.320 0.036 0.000 0.206 95 K C 1.187 177.766 176.600 -0.034 0.000 1.049 95 K CA 1.113 57.373 56.287 -0.045 0.000 0.933 95 K CB -0.083 32.400 32.500 -0.028 0.000 0.717 95 K HN 0.524 nan 8.250 nan 0.000 0.442 96 D N -0.897 119.487 120.400 -0.027 0.000 2.340 96 D HA 0.008 4.670 4.640 0.036 0.000 0.220 96 D C 0.993 177.295 176.300 0.004 0.000 1.039 96 D CA 0.787 54.781 54.000 -0.010 0.000 0.866 96 D CB -0.131 40.668 40.800 -0.002 0.000 0.913 96 D HN 0.227 nan 8.370 nan 0.000 0.523 97 G N 1.564 110.362 108.800 -0.004 0.000 2.166 97 G HA2 -0.415 3.567 3.960 0.036 0.000 0.260 97 G HA3 -0.415 3.567 3.960 0.036 0.000 0.260 97 G C 0.661 175.589 174.900 0.047 0.000 0.986 97 G CA 0.609 45.717 45.100 0.014 0.000 0.683 97 G HN 0.685 nan 8.290 nan 0.000 0.527 98 N N -0.758 117.989 118.700 0.077 0.000 2.336 98 N HA 0.375 5.137 4.740 0.036 0.000 0.189 98 N C 1.616 177.233 175.510 0.178 0.000 1.113 98 N CA 0.554 53.684 53.050 0.134 0.000 0.858 98 N CB 0.150 38.733 38.487 0.161 0.000 0.970 98 N HN 1.340 nan 8.380 nan 0.000 0.471 99 G N -0.705 108.167 108.800 0.121 0.000 2.141 99 G HA2 -0.252 3.729 3.960 0.036 0.000 0.231 99 G HA3 -0.252 3.729 3.960 0.036 0.000 0.231 99 G C -0.731 174.054 174.900 -0.192 0.000 0.984 99 G CA 0.124 45.225 45.100 0.002 0.000 0.660 99 G HN 0.409 nan 8.290 nan 0.000 0.525 100 Y N -0.813 119.628 120.300 0.235 0.000 2.470 100 Y HA 0.621 5.193 4.550 0.037 0.000 0.341 100 Y C 0.322 176.253 175.900 0.051 0.000 1.021 100 Y CA -1.191 57.029 58.100 0.199 0.000 1.025 100 Y CB 1.475 40.009 38.460 0.123 0.000 1.266 100 Y HN 0.091 nan 8.280 nan 0.000 0.448 101 I N 3.253 123.936 120.570 0.188 0.000 2.304 101 I HA 0.302 4.494 4.170 0.036 0.000 0.291 101 I C 0.102 176.303 176.117 0.141 0.000 1.018 101 I CA -0.503 60.834 61.300 0.063 0.000 1.260 101 I CB 1.009 39.020 38.000 0.018 0.000 1.390 101 I HN 0.642 nan 8.210 nan 0.000 0.475 102 S N 4.719 120.482 115.700 0.105 0.000 2.617 102 S HA 0.442 4.934 4.470 0.036 0.000 0.269 102 S C 1.325 175.978 174.600 0.088 0.000 1.292 102 S CA -0.199 58.054 58.200 0.088 0.000 1.010 102 S CB 1.855 65.090 63.200 0.058 0.000 0.944 102 S HN 0.724 nan 8.310 nan 0.000 0.536 103 A N 2.285 125.150 122.820 0.076 0.000 1.940 103 A HA -0.081 4.260 4.320 0.036 0.000 0.221 103 A C 2.351 179.972 177.584 0.062 0.000 1.190 103 A CA 2.387 54.466 52.037 0.070 0.000 0.647 103 A CB -1.698 17.333 19.000 0.052 0.000 0.821 103 A HN 1.414 nan 8.150 nan 0.000 0.457 104 A N -0.752 122.097 122.820 0.049 0.000 1.897 104 A HA -0.068 4.274 4.320 0.036 0.000 0.215 104 A C 1.890 179.505 177.584 0.052 0.000 1.181 104 A CA 1.421 53.482 52.037 0.040 0.000 0.620 104 A CB -0.468 18.544 19.000 0.020 0.000 0.821 104 A HN 0.630 nan 8.150 nan 0.000 0.443 105 E N -0.507 119.723 120.200 0.049 0.000 2.058 105 E HA -0.222 4.149 4.350 0.036 0.000 0.194 105 E C 1.925 178.553 176.600 0.047 0.000 0.997 105 E CA 1.325 57.755 56.400 0.051 0.000 0.801 105 E CB -0.307 29.410 29.700 0.027 0.000 0.746 105 E HN 0.462 nan 8.360 nan 0.000 0.450 106 L N 1.554 122.832 121.223 0.091 0.000 2.042 106 L HA -0.198 4.164 4.340 0.036 0.000 0.210 106 L C 2.312 179.203 176.870 0.036 0.000 1.076 106 L CA 1.800 56.709 54.840 0.115 0.000 0.749 106 L CB -0.442 41.738 42.059 0.201 0.000 0.893 106 L HN -0.028 nan 8.230 nan 0.000 0.432 107 R N -1.616 118.914 120.500 0.050 0.000 2.105 107 R HA -0.262 4.100 4.340 0.036 0.000 0.239 107 R C 2.422 178.736 176.300 0.022 0.000 1.135 107 R CA 1.767 57.889 56.100 0.037 0.000 0.967 107 R CB -0.442 29.886 30.300 0.047 0.000 0.861 107 R HN 0.637 nan 8.270 nan 0.000 0.442 108 H N -0.279 118.755 119.070 -0.061 0.000 2.462 108 H HA 0.000 4.578 4.556 0.037 0.000 0.292 108 H C 1.655 176.907 175.328 -0.127 0.000 1.049 108 H CA 1.579 57.578 56.048 -0.081 0.000 1.334 108 H CB 0.137 29.851 29.762 -0.080 0.000 1.404 108 H HN 0.016 nan 8.280 nan 0.000 0.544 109 V N 0.084 119.770 119.914 -0.381 0.000 2.379 109 V HA -0.150 3.992 4.120 0.036 0.000 0.243 109 V C 2.304 178.216 176.094 -0.303 0.000 1.035 109 V CA 1.284 63.282 62.300 -0.504 0.000 1.035 109 V CB -0.385 30.945 31.823 -0.822 0.000 0.673 109 V HN 0.392 nan 8.190 nan 0.000 0.457 110 M N 0.013 119.515 119.600 -0.164 0.000 2.346 110 M HA -0.134 4.368 4.480 0.036 0.000 0.263 110 M C 2.013 178.268 176.300 -0.075 0.000 1.064 110 M CA 1.536 56.796 55.300 -0.067 0.000 1.083 110 M CB -1.577 31.023 32.600 0.000 0.000 1.399 110 M HN 0.415 nan 8.290 nan 0.000 0.435 111 T N 0.609 115.097 114.554 -0.110 0.000 2.623 111 T HA -0.077 4.295 4.350 0.036 0.000 0.254 111 T C 1.610 176.245 174.700 -0.109 0.000 1.075 111 T CA 1.596 63.645 62.100 -0.085 0.000 1.177 111 T CB -0.309 68.528 68.868 -0.052 0.000 0.869 111 T HN 0.363 nan 8.240 nan 0.000 0.403 112 N N 0.479 119.068 118.700 -0.184 0.000 2.011 112 N HA -0.066 4.695 4.740 0.036 0.000 0.199 112 N C 0.594 176.035 175.510 -0.114 0.000 1.047 112 N CA 1.159 54.114 53.050 -0.158 0.000 0.863 112 N CB -0.291 38.057 38.487 -0.232 0.000 1.056 112 N HN 0.298 nan 8.380 nan 0.000 0.427 113 L N -2.170 118.972 121.223 -0.135 0.000 2.391 113 L HA 0.591 4.953 4.340 0.036 0.000 0.266 113 L C 0.900 177.742 176.870 -0.048 0.000 1.035 113 L CA -0.871 53.919 54.840 -0.084 0.000 0.877 113 L CB 0.412 42.415 42.059 -0.094 0.000 1.504 113 L HN 0.326 nan 8.230 nan 0.000 0.503 114 G N 0.297 109.093 108.800 -0.007 0.000 2.860 114 G HA2 -0.258 3.724 3.960 0.036 0.000 0.553 114 G HA3 -0.258 3.724 3.960 0.036 0.000 0.553 114 G C 0.092 174.999 174.900 0.012 0.000 1.439 114 G CA 0.317 45.431 45.100 0.022 0.000 0.879 114 G HN 0.806 nan 8.290 nan 0.000 0.545 115 E N 0.784 120.996 120.200 0.020 0.000 2.516 115 E HA 0.044 4.416 4.350 0.036 0.000 0.199 115 E C 1.522 178.128 176.600 0.010 0.000 1.069 115 E CA 1.134 57.542 56.400 0.013 0.000 0.876 115 E CB -0.454 29.255 29.700 0.016 0.000 0.843 115 E HN 1.139 nan 8.360 nan 0.000 0.530 116 K N -0.242 120.164 120.400 0.010 0.000 4.856 116 K HA -0.218 4.124 4.320 0.036 0.000 0.306 116 K C -1.227 175.381 176.600 0.014 0.000 0.895 116 K CA 0.421 56.712 56.287 0.007 0.000 0.963 116 K CB -2.038 30.459 32.500 -0.006 0.000 1.737 116 K HN 0.060 nan 8.250 nan 0.000 0.424 117 L N 2.875 124.112 121.223 0.023 0.000 2.536 117 L HA 0.115 4.476 4.340 0.036 0.000 0.282 117 L C 1.072 177.956 176.870 0.024 0.000 1.174 117 L CA 0.694 55.548 54.840 0.024 0.000 0.989 117 L CB 0.743 42.819 42.059 0.029 0.000 1.311 117 L HN 0.643 nan 8.230 nan 0.000 0.455 118 T N 0.860 115.425 114.554 0.017 0.000 2.870 118 T HA 0.648 5.020 4.350 0.036 0.000 0.277 118 T C -1.195 173.514 174.700 0.016 0.000 1.000 118 T CA -0.331 61.778 62.100 0.016 0.000 0.982 118 T CB 0.729 69.603 68.868 0.010 0.000 1.249 118 T HN 0.627 nan 8.240 nan 0.000 0.589 119 D N 0.159 120.568 120.400 0.015 0.000 10.617 119 D HA -0.088 4.574 4.640 0.036 0.000 0.335 119 D C 0.111 176.423 176.300 0.019 0.000 3.150 119 D CA -0.008 54.001 54.000 0.015 0.000 2.701 119 D CB -0.191 40.618 40.800 0.014 0.000 1.251 119 D HN 0.667 nan 8.370 nan 0.000 0.951 120 E N 0.294 120.506 120.200 0.019 0.000 2.510 120 E HA -0.179 4.192 4.350 0.036 0.000 0.202 120 E C 1.405 178.020 176.600 0.025 0.000 1.072 120 E CA 0.346 56.759 56.400 0.022 0.000 0.883 120 E CB 0.105 29.816 29.700 0.019 0.000 0.818 120 E HN 0.376 nan 8.360 nan 0.000 0.548 121 E N 1.390 121.604 120.200 0.024 0.000 2.526 121 E HA -0.132 4.239 4.350 0.036 0.000 0.205 121 E C 1.483 178.104 176.600 0.035 0.000 1.104 121 E CA 0.221 56.636 56.400 0.027 0.000 0.899 121 E CB -0.093 29.620 29.700 0.022 0.000 0.838 121 E HN 0.087 nan 8.360 nan 0.000 0.564 122 V N 1.273 121.211 119.914 0.040 0.000 2.439 122 V HA -0.288 3.853 4.120 0.036 0.000 0.253 122 V C 1.701 177.829 176.094 0.056 0.000 1.074 122 V CA 2.249 64.582 62.300 0.054 0.000 1.076 122 V CB -0.597 31.258 31.823 0.053 0.000 0.664 122 V HN 0.222 nan 8.190 nan 0.000 0.461 123 D N -0.501 119.926 120.400 0.044 0.000 2.178 123 D HA -0.160 4.502 4.640 0.036 0.000 0.201 123 D C 2.188 178.513 176.300 0.042 0.000 0.980 123 D CA 1.271 55.297 54.000 0.042 0.000 0.842 123 D CB -0.114 40.705 40.800 0.032 0.000 0.948 123 D HN 0.562 nan 8.370 nan 0.000 0.472 124 E N -0.024 120.198 120.200 0.038 0.000 2.107 124 E HA -0.076 4.296 4.350 0.036 0.000 0.191 124 E C 1.956 178.579 176.600 0.038 0.000 0.982 124 E CA 0.639 57.059 56.400 0.033 0.000 0.809 124 E CB -0.244 29.471 29.700 0.026 0.000 0.756 124 E HN 0.211 nan 8.360 nan 0.000 0.459 125 M N -0.163 119.466 119.600 0.048 0.000 2.108 125 M HA -0.151 4.351 4.480 0.036 0.000 0.261 125 M C 1.623 177.962 176.300 0.065 0.000 1.066 125 M CA 1.383 56.716 55.300 0.056 0.000 1.107 125 M CB -0.089 32.557 32.600 0.077 0.000 1.356 125 M HN 0.189 nan 8.290 nan 0.000 0.406 126 I N -0.343 120.272 120.570 0.075 0.000 2.163 126 I HA -0.324 3.867 4.170 0.036 0.000 0.243 126 I C 2.480 178.636 176.117 0.066 0.000 1.085 126 I CA 1.614 62.964 61.300 0.084 0.000 1.347 126 I CB -1.414 36.638 38.000 0.086 0.000 1.044 126 I HN 0.444 nan 8.210 nan 0.000 0.408 127 R N 1.182 121.712 120.500 0.050 0.000 2.091 127 R HA -0.200 4.162 4.340 0.036 0.000 0.238 127 R C 2.061 178.381 176.300 0.033 0.000 1.136 127 R CA 1.678 57.802 56.100 0.039 0.000 0.959 127 R CB -0.065 30.253 30.300 0.031 0.000 0.856 127 R HN 0.452 nan 8.270 nan 0.000 0.437 128 E N -0.641 119.576 120.200 0.029 0.000 2.204 128 E HA -0.135 4.236 4.350 0.036 0.000 0.194 128 E C 1.575 178.184 176.600 0.015 0.000 0.989 128 E CA 0.997 57.408 56.400 0.017 0.000 0.824 128 E CB 0.067 29.774 29.700 0.012 0.000 0.756 128 E HN 0.435 nan 8.360 nan 0.000 0.477 129 A N 1.112 123.949 122.820 0.029 0.000 2.147 129 A HA -0.047 4.295 4.320 0.036 0.000 0.211 129 A C 1.021 178.633 177.584 0.047 0.000 1.160 129 A CA 0.081 52.136 52.037 0.030 0.000 0.781 129 A CB 0.247 19.277 19.000 0.050 0.000 0.842 129 A HN 0.015 nan 8.150 nan 0.000 0.475 130 D N 1.116 121.550 120.400 0.055 0.000 2.600 130 D HA 0.113 4.775 4.640 0.036 0.000 0.226 130 D C 1.089 177.417 176.300 0.046 0.000 1.119 130 D CA -0.242 53.797 54.000 0.064 0.000 1.051 130 D CB -0.347 40.493 40.800 0.067 0.000 1.106 130 D HN 0.201 nan 8.370 nan 0.000 0.491 131 I N 1.552 122.145 120.570 0.039 0.000 2.264 131 I HA -0.232 3.959 4.170 0.036 0.000 0.248 131 I C 1.545 177.681 176.117 0.031 0.000 1.111 131 I CA 1.166 62.481 61.300 0.026 0.000 1.382 131 I CB -0.989 37.020 38.000 0.015 0.000 1.060 131 I HN 0.404 nan 8.210 nan 0.000 0.418 132 D N 0.055 120.482 120.400 0.046 0.000 2.339 132 D HA 0.127 4.789 4.640 0.036 0.000 0.217 132 D C 1.549 177.873 176.300 0.040 0.000 1.050 132 D CA 0.615 54.642 54.000 0.044 0.000 0.856 132 D CB -0.398 40.437 40.800 0.058 0.000 0.922 132 D HN 0.344 nan 8.370 nan 0.000 0.518 133 G N 1.949 110.773 108.800 0.040 0.000 2.258 133 G HA2 -0.338 3.644 3.960 0.036 0.000 0.274 133 G HA3 -0.338 3.644 3.960 0.036 0.000 0.274 133 G C 0.582 175.500 174.900 0.030 0.000 1.021 133 G CA 0.653 45.773 45.100 0.033 0.000 0.798 133 G HN 0.586 nan 8.290 nan 0.000 0.507 134 D N -0.571 119.853 120.400 0.039 0.000 2.328 134 D HA 0.330 4.992 4.640 0.036 0.000 0.226 134 D C 1.758 178.065 176.300 0.012 0.000 1.066 134 D CA 0.495 54.506 54.000 0.018 0.000 0.861 134 D CB -0.606 40.200 40.800 0.010 0.000 0.912 134 D HN 1.516 nan 8.370 nan 0.000 0.521 135 G N 0.413 109.233 108.800 0.033 0.000 2.159 135 G HA2 -0.271 3.711 3.960 0.036 0.000 0.256 135 G HA3 -0.271 3.711 3.960 0.036 0.000 0.256 135 G C 0.015 174.947 174.900 0.054 0.000 0.977 135 G CA 0.556 45.677 45.100 0.035 0.000 0.652 135 G HN 0.746 nan 8.290 nan 0.000 0.531 136 Q N -1.618 118.232 119.800 0.084 0.000 2.626 136 Q HA 0.730 5.091 4.340 0.036 0.000 0.300 136 Q C -1.222 174.909 176.000 0.218 0.000 0.988 136 Q CA -1.119 54.769 55.803 0.141 0.000 0.761 136 Q CB 2.082 30.901 28.738 0.134 0.000 1.494 136 Q HN 0.434 nan 8.270 nan 0.000 0.439 137 V N 3.162 123.235 119.914 0.265 0.000 2.328 137 V HA 0.242 4.384 4.120 0.036 0.000 0.278 137 V C -0.272 176.050 176.094 0.381 0.000 1.021 137 V CA -0.758 61.715 62.300 0.289 0.000 0.838 137 V CB 0.365 32.352 31.823 0.273 0.000 0.999 137 V HN 0.825 nan 8.190 nan 0.000 0.447 138 N N 3.600 122.482 118.700 0.302 0.000 2.364 138 N HA 0.066 4.827 4.740 0.036 0.000 0.264 138 N C 0.902 176.440 175.510 0.047 0.000 1.263 138 N CA -0.407 52.717 53.050 0.123 0.000 0.959 138 N CB 0.483 38.978 38.487 0.012 0.000 1.204 138 N HN 0.438 nan 8.380 nan 0.000 0.550 139 Y N -0.201 119.823 120.300 -0.461 0.000 2.145 139 Y HA -0.101 4.470 4.550 0.035 0.000 0.286 139 Y C 1.792 177.535 175.900 -0.262 0.000 1.145 139 Y CA 1.947 59.595 58.100 -0.753 0.000 1.148 139 Y CB -0.213 37.728 38.460 -0.865 0.000 0.981 139 Y HN 0.688 nan 8.280 nan 0.000 0.507 140 E N -0.061 119.984 120.200 -0.258 0.000 2.085 140 E HA -0.252 4.120 4.350 0.036 0.000 0.194 140 E C 1.987 178.477 176.600 -0.183 0.000 0.994 140 E CA 1.705 57.955 56.400 -0.249 0.000 0.801 140 E CB -0.194 29.447 29.700 -0.099 0.000 0.743 140 E HN 0.669 nan 8.360 nan 0.000 0.453 141 E N 0.119 120.277 120.200 -0.070 0.000 2.106 141 E HA -0.147 4.225 4.350 0.036 0.000 0.192 141 E C 1.785 178.388 176.600 0.005 0.000 0.984 141 E CA 0.623 57.017 56.400 -0.011 0.000 0.806 141 E CB -0.154 29.586 29.700 0.068 0.000 0.750 141 E HN 0.198 nan 8.360 nan 0.000 0.458 142 F N 0.905 120.777 119.950 -0.129 0.000 2.134 142 F HA -0.219 4.330 4.527 0.035 0.000 0.299 142 F C 2.087 177.760 175.800 -0.212 0.000 1.097 142 F CA 0.944 58.883 58.000 -0.102 0.000 1.264 142 F CB 0.012 39.060 39.000 0.080 0.000 1.001 142 F HN -0.187 nan 8.300 nan 0.000 0.479 143 V N 0.412 120.167 119.914 -0.265 0.000 2.287 143 V HA -0.325 3.817 4.120 0.036 0.000 0.248 143 V C 2.461 178.399 176.094 -0.260 0.000 1.053 143 V CA 2.204 64.294 62.300 -0.350 0.000 1.027 143 V CB -0.774 30.743 31.823 -0.511 0.000 0.646 143 V HN 0.403 nan 8.190 nan 0.000 0.447 144 Q N -0.644 119.030 119.800 -0.211 0.000 2.061 144 Q HA -0.244 4.117 4.340 0.036 0.000 0.204 144 Q C 2.275 178.178 176.000 -0.161 0.000 0.984 144 Q CA 2.118 57.830 55.803 -0.153 0.000 0.846 144 Q CB -0.406 28.267 28.738 -0.109 0.000 0.902 144 Q HN 0.564 nan 8.270 nan 0.000 0.421 145 M N -0.529 118.959 119.600 -0.188 0.000 2.144 145 M HA -0.197 4.305 4.480 0.036 0.000 0.260 145 M C 1.487 177.638 176.300 -0.249 0.000 1.067 145 M CA 1.466 56.642 55.300 -0.206 0.000 1.095 145 M CB -0.181 32.273 32.600 -0.244 0.000 1.365 145 M HN 0.199 nan 8.290 nan 0.000 0.406 146 M N -1.768 117.636 119.600 -0.326 0.000 2.501 146 M HA 0.027 4.529 4.480 0.036 0.000 0.261 146 M C 1.656 177.847 176.300 -0.182 0.000 1.129 146 M CA 0.938 56.061 55.300 -0.294 0.000 1.126 146 M CB -1.087 31.272 32.600 -0.401 0.000 1.359 146 M HN 0.150 nan 8.290 nan 0.000 0.471 147 T N 0.685 115.142 114.554 -0.162 0.000 3.081 147 T HA 0.471 4.843 4.350 0.036 0.000 0.250 147 T C 0.511 175.155 174.700 -0.093 0.000 1.100 147 T CA 0.739 62.771 62.100 -0.113 0.000 1.038 147 T CB 0.104 68.905 68.868 -0.110 0.000 0.962 147 T HN 0.561 nan 8.240 nan 0.000 0.516 148 A N 0.000 122.760 122.820 -0.101 0.000 2.254 148 A HA 0.000 4.342 4.320 0.036 0.000 0.244 148 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 148 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486