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 1bua_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPXQQNH YPDFTLYKPS EPNKKIAIDI KTTYTXXXXE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXXXKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.271 58.200 0.118 0.000 1.107 2 S CB 0.000 63.231 63.200 0.052 0.000 0.593 3 L N 1.516 122.593 121.223 -0.243 0.000 2.012 3 L HA 0.102 4.449 4.340 0.012 0.000 0.210 3 L C 2.667 179.391 176.870 -0.243 0.000 1.073 3 L CA 2.449 56.939 54.840 -0.582 0.000 0.748 3 L CB -0.751 41.064 42.059 -0.408 0.000 0.891 3 L HN 0.894 nan 8.230 nan 0.000 0.431 4 R N -0.463 119.956 120.500 -0.135 0.000 2.080 4 R HA -0.188 4.160 4.340 0.012 0.000 0.236 4 R C 2.484 178.626 176.300 -0.263 0.000 1.137 4 R CA 2.069 57.970 56.100 -0.332 0.000 0.943 4 R CB -0.463 29.564 30.300 -0.455 0.000 0.846 4 R HN 0.714 nan 8.270 nan 0.000 0.431 5 S N 0.354 115.953 115.700 -0.168 0.000 2.368 5 S HA -0.154 4.323 4.470 0.012 0.000 0.225 5 S C 1.528 176.074 174.600 -0.090 0.000 1.030 5 S CA 1.459 59.586 58.200 -0.122 0.000 0.999 5 S CB -0.420 62.738 63.200 -0.070 0.000 0.844 5 S HN 0.337 nan 8.310 nan 0.000 0.459 6 D N 1.558 121.921 120.400 -0.061 0.000 2.117 6 D HA 0.012 4.659 4.640 0.012 0.000 0.197 6 D C 1.978 178.250 176.300 -0.048 0.000 0.987 6 D CA 0.818 54.808 54.000 -0.016 0.000 0.829 6 D CB -0.494 40.351 40.800 0.076 0.000 0.961 6 D HN 0.323 nan 8.370 nan 0.000 0.460 7 L N 0.543 121.707 121.223 -0.100 0.000 2.012 7 L HA -0.169 4.178 4.340 0.012 0.000 0.210 7 L C 2.448 179.266 176.870 -0.087 0.000 1.073 7 L CA 0.934 55.716 54.840 -0.096 0.000 0.748 7 L CB -0.171 41.822 42.059 -0.110 0.000 0.891 7 L HN 0.027 nan 8.230 nan 0.000 0.431 8 I N -0.089 120.408 120.570 -0.121 0.000 2.163 8 I HA -0.360 3.817 4.170 0.012 0.000 0.243 8 I C 2.169 178.272 176.117 -0.022 0.000 1.085 8 I CA 1.370 62.611 61.300 -0.098 0.000 1.347 8 I CB -0.480 37.430 38.000 -0.150 0.000 1.044 8 I HN 0.402 nan 8.210 nan 0.000 0.408 9 N N 1.102 119.782 118.700 -0.032 0.000 2.120 9 N HA -0.134 4.613 4.740 0.012 0.000 0.188 9 N C 1.874 177.427 175.510 0.070 0.000 1.024 9 N CA 1.662 54.721 53.050 0.014 0.000 0.852 9 N CB -0.495 37.986 38.487 -0.009 0.000 1.003 9 N HN 0.363 nan 8.380 nan 0.000 0.424 10 A N 1.159 123.996 122.820 0.028 0.000 1.877 10 A HA -0.068 4.259 4.320 0.012 0.000 0.216 10 A C 2.396 179.999 177.584 0.032 0.000 1.186 10 A CA 1.041 53.090 52.037 0.021 0.000 0.620 10 A CB -0.842 18.150 19.000 -0.012 0.000 0.822 10 A HN 0.221 nan 8.150 nan 0.000 0.443 11 L N -2.387 118.852 121.223 0.028 0.000 2.046 11 L HA -0.199 4.149 4.340 0.012 0.000 0.208 11 L C 2.587 179.512 176.870 0.092 0.000 1.077 11 L CA 1.809 56.674 54.840 0.042 0.000 0.747 11 L CB -0.639 41.414 42.059 -0.010 0.000 0.896 11 L HN 0.569 nan 8.230 nan 0.000 0.432 12 Y N 0.849 121.140 120.300 -0.016 0.000 2.181 12 Y HA -0.329 4.228 4.550 0.012 0.000 0.288 12 Y C 2.356 178.274 175.900 0.031 0.000 1.146 12 Y CA 2.074 60.176 58.100 0.005 0.000 1.164 12 Y CB -0.129 38.330 38.460 -0.002 0.000 0.982 12 Y HN 0.259 nan 8.280 nan 0.000 0.515 13 D N -0.196 120.312 120.400 0.180 0.000 2.075 13 D HA -0.192 4.456 4.640 0.012 0.000 0.196 13 D C 2.332 178.663 176.300 0.052 0.000 0.985 13 D CA 2.261 56.324 54.000 0.104 0.000 0.834 13 D CB -0.460 40.400 40.800 0.100 0.000 0.987 13 D HN 0.473 nan 8.370 nan 0.000 0.452 14 E N 0.238 120.474 120.200 0.060 0.000 2.130 14 E HA -0.282 4.075 4.350 0.012 0.000 0.196 14 E C 1.938 178.669 176.600 0.218 0.000 0.998 14 E CA 1.793 58.244 56.400 0.085 0.000 0.806 14 E CB -1.425 28.259 29.700 -0.028 0.000 0.738 14 E HN 0.479 nan 8.360 nan 0.000 0.459 15 N N -0.485 118.331 118.700 0.193 0.000 2.309 15 N HA -0.136 4.611 4.740 0.012 0.000 0.182 15 N C 2.065 177.591 175.510 0.027 0.000 1.018 15 N CA 1.187 54.342 53.050 0.174 0.000 0.876 15 N CB 0.103 38.637 38.487 0.077 0.000 0.972 15 N HN 0.390 nan 8.380 nan 0.000 0.434 16 Q N -0.331 119.440 119.800 -0.048 0.000 2.096 16 Q HA 0.003 4.350 4.340 0.012 0.000 0.197 16 Q C 1.427 177.432 176.000 0.008 0.000 0.964 16 Q CA 1.476 57.236 55.803 -0.071 0.000 0.838 16 Q CB -0.314 28.363 28.738 -0.101 0.000 0.906 16 Q HN 0.473 nan 8.270 nan 0.000 0.444 17 K N -0.209 120.219 120.400 0.046 0.000 2.577 17 K HA 0.377 4.704 4.320 0.012 0.000 0.210 17 K C 0.029 176.689 176.600 0.100 0.000 1.048 17 K CA 0.536 56.859 56.287 0.061 0.000 1.188 17 K CB -0.864 31.667 32.500 0.052 0.000 0.910 17 K HN 0.355 nan 8.250 nan 0.000 0.483 18 Y N -0.967 119.414 120.300 0.135 0.000 2.592 18 Y HA 0.612 5.169 4.550 0.012 0.000 0.334 18 Y C -1.857 174.117 175.900 0.123 0.000 1.136 18 Y CA -2.035 56.175 58.100 0.184 0.000 1.042 18 Y CB 1.305 39.995 38.460 0.382 0.000 1.325 18 Y HN 0.267 nan 8.280 nan 0.000 0.457 19 D N 0.862 121.319 120.400 0.094 0.000 2.970 19 D HA 0.530 5.178 4.640 0.012 0.000 0.230 19 D C -1.124 175.209 176.300 0.055 0.000 1.276 19 D CA -0.472 53.573 54.000 0.076 0.000 0.910 19 D CB 2.533 43.353 40.800 0.033 0.000 1.590 19 D HN 0.552 nan 8.370 nan 0.000 0.551 20 V N 1.707 121.645 119.914 0.040 0.000 2.530 20 V HA 0.085 4.213 4.120 0.012 0.000 0.282 20 V C 0.695 176.800 176.094 0.017 0.000 1.048 20 V CA -0.299 62.008 62.300 0.011 0.000 0.997 20 V CB 1.270 33.041 31.823 -0.088 0.000 0.987 20 V HN 0.925 nan 8.190 nan 0.000 0.477 21 C N 3.146 122.438 119.300 -0.012 0.000 2.558 21 C HA 0.623 5.090 4.460 0.012 0.000 0.288 21 C C 1.250 176.209 174.990 -0.052 0.000 1.338 21 C CA 0.587 59.571 59.018 -0.058 0.000 1.760 21 C CB -0.588 27.108 27.740 -0.073 0.000 2.159 21 C HN 1.139 nan 8.230 nan 0.000 0.518 22 G N 0.277 109.068 108.800 -0.015 0.000 2.333 22 G HA2 0.368 4.336 3.960 0.012 0.000 0.288 22 G HA3 0.368 4.336 3.960 0.012 0.000 0.288 22 G C -1.454 173.472 174.900 0.044 0.000 1.286 22 G CA -0.355 44.754 45.100 0.014 0.000 0.865 22 G HN 0.364 nan 8.290 nan 0.000 0.506 23 I N -1.221 119.405 120.570 0.094 0.000 2.566 23 I HA 0.873 5.050 4.170 0.012 0.000 0.303 23 I C -0.196 176.031 176.117 0.184 0.000 0.983 23 I CA -1.140 60.222 61.300 0.103 0.000 1.235 23 I CB 1.925 39.959 38.000 0.056 0.000 1.386 23 I HN 0.638 nan 8.210 nan 0.000 0.494 24 I N 3.526 124.179 120.570 0.140 0.000 2.608 24 I HA 0.507 4.684 4.170 0.012 0.000 0.295 24 I C 0.055 176.260 176.117 0.146 0.000 1.049 24 I CA -0.314 61.076 61.300 0.150 0.000 1.063 24 I CB 2.011 40.062 38.000 0.086 0.000 1.248 24 I HN 0.963 nan 8.210 nan 0.000 0.424 25 S N 5.190 120.999 115.700 0.181 0.000 2.672 25 S HA 0.550 5.028 4.470 0.012 0.000 0.276 25 S C 0.983 175.634 174.600 0.085 0.000 1.207 25 S CA -0.118 58.169 58.200 0.146 0.000 1.002 25 S CB 1.737 65.069 63.200 0.219 0.000 0.998 25 S HN 0.810 nan 8.310 nan 0.000 0.542 26 A N 0.372 123.229 122.820 0.062 0.000 2.125 26 A HA 0.193 4.520 4.320 0.012 0.000 0.219 26 A C 1.958 179.566 177.584 0.039 0.000 1.156 26 A CA 1.423 53.485 52.037 0.043 0.000 0.671 26 A CB -1.467 17.552 19.000 0.033 0.000 0.794 26 A HN 1.186 nan 8.150 nan 0.000 0.459 27 E N -1.274 118.954 120.200 0.047 0.000 2.437 27 E HA 0.376 4.733 4.350 0.012 0.000 0.189 27 E C 1.387 178.004 176.600 0.028 0.000 1.054 27 E CA 0.828 57.249 56.400 0.034 0.000 0.874 27 E CB -1.308 28.413 29.700 0.036 0.000 1.011 27 E HN 1.822 nan 8.360 nan 0.000 0.474 28 G N -1.318 107.504 108.800 0.036 0.000 2.162 28 G HA2 -0.030 3.937 3.960 0.012 0.000 0.260 28 G HA3 -0.030 3.937 3.960 0.012 0.000 0.260 28 G C 0.715 175.620 174.900 0.008 0.000 0.976 28 G CA 1.012 46.127 45.100 0.025 0.000 0.655 28 G HN 1.409 nan 8.290 nan 0.000 0.533 29 K N 0.057 120.457 120.400 -0.000 0.000 2.249 29 K HA 0.800 5.128 4.320 0.012 0.000 0.280 29 K C 0.148 176.674 176.600 -0.125 0.000 1.033 29 K CA 0.065 56.287 56.287 -0.109 0.000 0.946 29 K CB 0.750 33.137 32.500 -0.189 0.000 1.005 29 K HN 0.683 nan 8.250 nan 0.000 0.469 30 I N 1.804 122.276 120.570 -0.164 0.000 2.441 30 I HA 0.425 4.602 4.170 0.012 0.000 0.295 30 I C -0.957 175.062 176.117 -0.164 0.000 0.994 30 I CA -1.144 60.126 61.300 -0.050 0.000 1.144 30 I CB 1.608 39.630 38.000 0.036 0.000 1.314 30 I HN 0.643 nan 8.210 nan 0.000 0.445 31 Y N 5.591 125.931 120.300 0.067 0.000 2.335 31 Y HA 0.452 5.012 4.550 0.016 0.000 0.338 31 Y C -2.324 173.601 175.900 0.042 0.000 0.977 31 Y CA -2.675 55.464 58.100 0.065 0.000 1.114 31 Y CB 1.002 39.479 38.460 0.029 0.000 1.182 31 Y HN 0.338 nan 8.280 nan 0.000 0.463 32 P HA 0.119 nan 4.420 nan 0.000 0.272 32 P C -0.572 176.758 177.300 0.051 0.000 1.240 32 P CA -0.219 62.926 63.100 0.074 0.000 0.791 32 P CB 0.756 32.508 31.700 0.087 0.000 0.978 33 L N 0.489 121.710 121.223 -0.003 0.000 2.421 33 L HA 0.578 4.925 4.340 0.012 0.000 0.263 33 L C 1.268 178.122 176.870 -0.027 0.000 1.122 33 L CA -0.333 54.491 54.840 -0.027 0.000 0.804 33 L CB 0.498 42.527 42.059 -0.050 0.000 1.150 33 L HN 0.431 nan 8.230 nan 0.000 0.457 34 G N -0.652 108.123 108.800 -0.042 0.000 2.552 34 G HA2 0.361 4.328 3.960 0.012 0.000 0.318 34 G HA3 0.361 4.328 3.960 0.012 0.000 0.318 34 G C 0.621 175.489 174.900 -0.053 0.000 1.240 34 G CA 0.080 45.158 45.100 -0.037 0.000 1.002 34 G HN 0.686 nan 8.290 nan 0.000 0.493 35 S N -1.982 113.694 115.700 -0.040 0.000 2.478 35 S HA 0.166 4.643 4.470 0.012 0.000 0.222 35 S C 1.044 175.615 174.600 -0.049 0.000 1.008 35 S CA 0.877 59.056 58.200 -0.035 0.000 0.928 35 S CB -0.695 62.494 63.200 -0.018 0.000 0.781 35 S HN 0.985 nan 8.310 nan 0.000 0.518 36 D N 1.452 121.820 120.400 -0.055 0.000 2.472 36 D HA 0.470 5.117 4.640 0.012 0.000 0.248 36 D C 1.293 177.563 176.300 -0.050 0.000 1.174 36 D CA 0.611 54.582 54.000 -0.048 0.000 0.883 36 D CB -0.749 40.026 40.800 -0.041 0.000 1.149 36 D HN 0.482 nan 8.370 nan 0.000 0.488 37 T N 0.331 114.891 114.554 0.010 0.000 2.822 37 T HA -0.198 4.159 4.350 0.012 0.000 0.270 37 T C 1.969 176.675 174.700 0.010 0.000 1.064 37 T CA 1.775 63.927 62.100 0.086 0.000 1.131 37 T CB -0.213 68.776 68.868 0.203 0.000 0.858 37 T HN 0.462 nan 8.240 nan 0.000 0.483 38 K N 0.848 121.245 120.400 -0.006 0.000 2.103 38 K HA -0.044 4.284 4.320 0.012 0.000 0.207 38 K C 2.219 178.777 176.600 -0.069 0.000 1.048 38 K CA 1.196 57.472 56.287 -0.019 0.000 0.930 38 K CB -0.584 31.907 32.500 -0.016 0.000 0.716 38 K HN 0.397 nan 8.250 nan 0.000 0.444 39 V N 1.285 121.135 119.914 -0.107 0.000 2.283 39 V HA -0.233 3.894 4.120 0.012 0.000 0.243 39 V C 2.484 178.412 176.094 -0.276 0.000 1.039 39 V CA 1.352 63.556 62.300 -0.160 0.000 1.016 39 V CB -0.311 31.424 31.823 -0.146 0.000 0.650 39 V HN 0.186 nan 8.190 nan 0.000 0.449 40 L N -0.139 120.859 121.223 -0.375 0.000 2.042 40 L HA -0.169 4.178 4.340 0.012 0.000 0.210 40 L C 2.623 179.132 176.870 -0.601 0.000 1.076 40 L CA 1.859 56.280 54.840 -0.697 0.000 0.749 40 L CB -0.712 40.806 42.059 -0.901 0.000 0.893 40 L HN 0.246 nan 8.230 nan 0.000 0.432 41 S N -0.968 114.607 115.700 -0.209 0.000 2.365 41 S HA -0.229 4.248 4.470 0.012 0.000 0.225 41 S C 2.018 176.553 174.600 -0.107 0.000 1.039 41 S CA 1.960 60.134 58.200 -0.043 0.000 1.033 41 S CB -0.512 62.716 63.200 0.046 0.000 0.887 41 S HN 0.495 nan 8.310 nan 0.000 0.447 42 T N 2.271 116.741 114.554 -0.140 0.000 2.684 42 T HA -0.054 4.303 4.350 0.012 0.000 0.267 42 T C 1.726 176.326 174.700 -0.166 0.000 1.036 42 T CA 1.149 63.180 62.100 -0.114 0.000 1.148 42 T CB -0.394 68.410 68.868 -0.106 0.000 0.863 42 T HN 0.152 nan 8.240 nan 0.000 0.436 43 I N 0.791 121.162 120.570 -0.332 0.000 2.208 43 I HA -0.068 4.110 4.170 0.012 0.000 0.245 43 I C 1.845 177.737 176.117 -0.375 0.000 1.097 43 I CA 0.853 61.908 61.300 -0.408 0.000 1.363 43 I CB -0.909 36.714 38.000 -0.628 0.000 1.051 43 I HN 0.161 nan 8.210 nan 0.000 0.413 44 F N 0.893 120.654 119.950 -0.314 0.000 2.325 44 F HA -0.060 4.477 4.527 0.016 0.000 0.299 44 F C 2.675 178.350 175.800 -0.208 0.000 1.090 44 F CA 1.103 58.809 58.000 -0.491 0.000 1.392 44 F CB -1.570 36.847 39.000 -0.972 0.000 1.053 44 F HN 0.237 nan 8.300 nan 0.000 0.521 45 E N 0.741 120.984 120.200 0.072 0.000 2.072 45 E HA -0.070 4.288 4.350 0.012 0.000 0.190 45 E C 2.158 178.882 176.600 0.207 0.000 0.982 45 E CA 1.242 57.748 56.400 0.176 0.000 0.803 45 E CB -0.970 28.803 29.700 0.121 0.000 0.755 45 E HN 0.422 nan 8.360 nan 0.000 0.453 46 L N -1.245 120.057 121.223 0.131 0.000 2.093 46 L HA 0.002 4.349 4.340 0.012 0.000 0.208 46 L C 2.655 179.630 176.870 0.175 0.000 1.085 46 L CA 1.421 56.340 54.840 0.132 0.000 0.755 46 L CB -0.294 41.809 42.059 0.073 0.000 0.904 46 L HN 0.421 nan 8.230 nan 0.000 0.435 47 F N 0.496 120.458 119.950 0.021 0.000 2.234 47 F HA -0.182 4.351 4.527 0.010 0.000 0.299 47 F C 2.484 178.319 175.800 0.058 0.000 1.087 47 F CA 1.492 59.514 58.000 0.037 0.000 1.340 47 F CB -0.041 38.987 39.000 0.046 0.000 1.031 47 F HN -0.065 nan 8.300 nan 0.000 0.500 48 S N 0.145 115.942 115.700 0.161 0.000 2.414 48 S HA -0.048 4.430 4.470 0.012 0.000 0.227 48 S C 1.870 176.407 174.600 -0.105 0.000 1.022 48 S CA 0.463 58.690 58.200 0.045 0.000 0.958 48 S CB -0.212 63.107 63.200 0.198 0.000 0.797 48 S HN 0.344 nan 8.310 nan 0.000 0.493 49 R N 1.543 122.040 120.500 -0.006 0.000 2.136 49 R HA -0.144 4.203 4.340 0.012 0.000 0.242 49 R C -0.562 175.673 176.300 -0.109 0.000 1.131 49 R CA 2.128 58.211 56.100 -0.028 0.000 0.937 49 R CB -1.828 28.583 30.300 0.184 0.000 0.863 49 R HN 0.395 nan 8.270 nan 0.000 0.435 50 P HA -0.149 nan 4.420 nan 0.000 0.218 50 P C 1.340 178.571 177.300 -0.115 0.000 1.149 50 P CA 1.502 64.553 63.100 -0.082 0.000 0.817 50 P CB -0.107 31.548 31.700 -0.075 0.000 0.785 51 I N -0.401 120.072 120.570 -0.161 0.000 2.142 51 I HA -0.216 3.962 4.170 0.012 0.000 0.240 51 I C 2.728 178.758 176.117 -0.144 0.000 1.078 51 I CA 1.313 62.522 61.300 -0.151 0.000 1.343 51 I CB -0.661 37.234 38.000 -0.175 0.000 1.046 51 I HN -0.190 nan 8.210 nan 0.000 0.405 52 I N 0.931 121.371 120.570 -0.218 0.000 2.163 52 I HA -0.346 3.831 4.170 0.012 0.000 0.243 52 I C 2.368 178.383 176.117 -0.171 0.000 1.085 52 I CA 1.835 62.980 61.300 -0.258 0.000 1.347 52 I CB -0.546 37.120 38.000 -0.556 0.000 1.044 52 I HN 0.334 nan 8.210 nan 0.000 0.408 53 N N 1.059 119.671 118.700 -0.147 0.000 2.120 53 N HA -0.218 4.530 4.740 0.012 0.000 0.188 53 N C 1.983 177.475 175.510 -0.031 0.000 1.024 53 N CA 2.382 55.394 53.050 -0.064 0.000 0.852 53 N CB -0.150 38.315 38.487 -0.037 0.000 1.003 53 N HN 0.258 nan 8.380 nan 0.000 0.424 54 K N 0.852 121.229 120.400 -0.038 0.000 1.985 54 K HA -0.027 4.300 4.320 0.012 0.000 0.210 54 K C 1.960 178.572 176.600 0.020 0.000 1.047 54 K CA 1.556 57.836 56.287 -0.011 0.000 0.932 54 K CB -1.245 31.242 32.500 -0.023 0.000 0.716 54 K HN 0.183 nan 8.250 nan 0.000 0.439 55 I N 1.487 122.062 120.570 0.009 0.000 2.208 55 I HA -0.184 3.993 4.170 0.012 0.000 0.245 55 I C 2.874 179.052 176.117 0.102 0.000 1.097 55 I CA 1.499 62.832 61.300 0.055 0.000 1.363 55 I CB -1.501 36.488 38.000 -0.017 0.000 1.051 55 I HN 0.441 nan 8.210 nan 0.000 0.413 56 A N 0.810 123.648 122.820 0.029 0.000 1.858 56 A HA -0.227 4.100 4.320 0.012 0.000 0.216 56 A C 2.522 180.204 177.584 0.163 0.000 1.190 56 A CA 2.579 54.653 52.037 0.063 0.000 0.617 56 A CB -1.145 17.863 19.000 0.013 0.000 0.827 56 A HN 0.453 nan 8.150 nan 0.000 0.443 57 E N 0.202 120.458 120.200 0.094 0.000 2.085 57 E HA -0.273 4.085 4.350 0.012 0.000 0.194 57 E C 2.070 178.721 176.600 0.085 0.000 0.994 57 E CA 1.932 58.374 56.400 0.071 0.000 0.801 57 E CB -0.713 29.006 29.700 0.032 0.000 0.743 57 E HN 0.696 nan 8.360 nan 0.000 0.453 58 K N -0.538 119.928 120.400 0.111 0.000 2.032 58 K HA -0.188 4.139 4.320 0.012 0.000 0.209 58 K C 1.707 178.334 176.600 0.045 0.000 1.048 58 K CA 1.683 58.013 56.287 0.071 0.000 0.927 58 K CB -0.304 32.257 32.500 0.102 0.000 0.712 58 K HN 0.672 nan 8.250 nan 0.000 0.441 59 H N -1.068 118.061 119.070 0.098 0.000 2.555 59 H HA 0.069 4.633 4.556 0.013 0.000 0.283 59 H C 0.775 176.184 175.328 0.136 0.000 1.037 59 H CA 0.451 56.594 56.048 0.158 0.000 1.169 59 H CB 0.381 30.299 29.762 0.260 0.000 1.375 59 H HN 0.590 nan 8.280 nan 0.000 0.582 60 G N 0.842 109.721 108.800 0.132 0.000 2.153 60 G HA2 -0.307 3.660 3.960 0.012 0.000 0.252 60 G HA3 -0.307 3.660 3.960 0.012 0.000 0.252 60 G C -0.418 174.401 174.900 -0.134 0.000 0.994 60 G CA -0.067 45.017 45.100 -0.028 0.000 0.698 60 G HN 0.389 nan 8.290 nan 0.000 0.521 61 Y N -0.399 119.877 120.300 -0.041 0.000 2.334 61 Y HA 0.649 5.207 4.550 0.013 0.000 0.328 61 Y C 1.254 177.053 175.900 -0.168 0.000 1.130 61 Y CA -0.884 57.148 58.100 -0.113 0.000 1.163 61 Y CB 0.954 39.373 38.460 -0.069 0.000 1.207 61 Y HN 0.135 nan 8.280 nan 0.000 0.471 62 I N 3.948 124.404 120.570 -0.190 0.000 2.499 62 I HA 0.361 4.538 4.170 0.012 0.000 0.296 62 I C -0.526 175.530 176.117 -0.103 0.000 0.992 62 I CA -0.937 60.211 61.300 -0.253 0.000 1.297 62 I CB 1.166 38.791 38.000 -0.625 0.000 1.410 62 I HN 0.339 nan 8.210 nan 0.000 0.507 63 V N 2.786 122.704 119.914 0.007 0.000 2.540 63 V HA 0.616 4.743 4.120 0.012 0.000 0.302 63 V C -0.762 175.429 176.094 0.162 0.000 1.035 63 V CA -0.374 61.993 62.300 0.111 0.000 0.873 63 V CB 1.727 33.614 31.823 0.108 0.000 0.992 63 V HN 0.811 nan 8.190 nan 0.000 0.428 64 E N 3.515 123.854 120.200 0.231 0.000 2.256 64 E HA 0.504 4.861 4.350 0.012 0.000 0.268 64 E C -1.148 175.550 176.600 0.163 0.000 0.877 64 E CA -0.654 55.873 56.400 0.211 0.000 0.757 64 E CB 2.836 32.709 29.700 0.289 0.000 1.183 64 E HN 0.854 nan 8.360 nan 0.000 0.418 65 E N 2.368 122.621 120.200 0.087 0.000 2.250 65 E HA 0.342 4.700 4.350 0.012 0.000 0.269 65 E C -2.120 174.458 176.600 -0.036 0.000 1.018 65 E CA -1.857 54.528 56.400 -0.026 0.000 0.873 65 E CB 0.684 30.357 29.700 -0.044 0.000 1.134 65 E HN 0.249 nan 8.360 nan 0.000 0.403 69 Q N 1.292 121.060 119.800 -0.054 0.000 2.373 69 Q HA 0.386 4.733 4.340 0.012 0.000 0.255 69 Q C -0.439 175.686 176.000 0.207 0.000 0.980 69 Q CA 0.281 56.116 55.803 0.052 0.000 0.882 69 Q CB 1.014 29.774 28.738 0.035 0.000 1.249 69 Q HN 0.654 nan 8.270 nan 0.000 0.438 70 N N 0.749 119.556 118.700 0.179 0.000 2.829 70 N HA -0.159 4.588 4.740 0.012 0.000 0.250 70 N C -1.378 174.269 175.510 0.228 0.000 1.090 70 N CA 0.889 54.049 53.050 0.184 0.000 0.781 70 N CB -1.484 37.086 38.487 0.138 0.000 1.124 70 N HN 0.511 nan 8.380 nan 0.000 0.559 71 H N -0.691 118.417 119.070 0.064 0.000 2.489 71 H HA 0.442 5.002 4.556 0.007 0.000 0.343 71 H C -0.412 174.977 175.328 0.102 0.000 1.086 71 H CA -0.592 55.510 56.048 0.091 0.000 1.198 71 H CB 0.703 30.492 29.762 0.045 0.000 1.490 71 H HN 0.205 nan 8.280 nan 0.000 0.504 72 Y N 5.501 125.827 120.300 0.044 0.000 2.301 72 Y HA 0.427 4.980 4.550 0.005 0.000 0.325 72 Y C -2.742 173.089 175.900 -0.115 0.000 1.203 72 Y CA -2.104 55.951 58.100 -0.074 0.000 1.255 72 Y CB 1.147 39.479 38.460 -0.213 0.000 1.232 72 Y HN 0.472 nan 8.280 nan 0.000 0.501 73 P HA 0.205 nan 4.420 nan 0.000 0.288 73 P C -0.599 176.461 177.300 -0.400 0.000 1.297 73 P CA -0.254 62.290 63.100 -0.926 0.000 0.864 73 P CB 1.726 32.656 31.700 -1.283 0.000 1.237 74 D N -0.523 119.652 120.400 -0.376 0.000 2.123 74 D HA -0.054 4.593 4.640 0.012 0.000 0.196 74 D C 0.117 175.880 176.300 -0.896 0.000 0.992 74 D CA 1.940 55.581 54.000 -0.598 0.000 0.833 74 D CB -0.251 40.179 40.800 -0.616 0.000 0.954 74 D HN 0.350 nan 8.370 nan 0.000 0.455 75 F N -0.581 119.331 119.950 -0.063 0.000 2.557 75 F HA 0.324 4.861 4.527 0.017 0.000 0.316 75 F C 0.012 175.802 175.800 -0.017 0.000 1.141 75 F CA -0.815 57.175 58.000 -0.016 0.000 0.922 75 F CB 2.122 41.119 39.000 -0.004 0.000 1.194 75 F HN -0.507 nan 8.300 nan 0.000 0.443 76 T N 4.742 119.428 114.554 0.220 0.000 2.770 76 T HA 0.680 5.037 4.350 0.012 0.000 0.283 76 T C -0.793 174.061 174.700 0.257 0.000 0.988 76 T CA -0.414 61.836 62.100 0.250 0.000 0.957 76 T CB 0.781 69.868 68.868 0.365 0.000 0.930 76 T HN 0.182 nan 8.240 nan 0.000 0.443 77 L N 4.750 126.076 121.223 0.172 0.000 2.346 77 L HA 0.753 5.101 4.340 0.012 0.000 0.274 77 L C -0.770 176.308 176.870 0.348 0.000 1.007 77 L CA -0.764 54.182 54.840 0.178 0.000 0.818 77 L CB 1.157 43.173 42.059 -0.071 0.000 1.284 77 L HN 0.756 nan 8.230 nan 0.000 0.424 78 Y N -0.459 119.980 120.300 0.233 0.000 2.620 78 Y HA 0.570 5.126 4.550 0.011 0.000 0.331 78 Y C -1.396 174.459 175.900 -0.075 0.000 1.173 78 Y CA -1.574 56.590 58.100 0.106 0.000 1.076 78 Y CB 0.992 39.372 38.460 -0.133 0.000 1.336 78 Y HN 0.403 nan 8.280 nan 0.000 0.459 79 K N 3.182 123.421 120.400 -0.268 0.000 2.143 79 K HA 0.336 4.663 4.320 0.012 0.000 0.272 79 K C -2.236 174.267 176.600 -0.161 0.000 1.001 79 K CA -1.790 54.251 56.287 -0.412 0.000 0.915 79 K CB 1.339 33.563 32.500 -0.460 0.000 1.047 79 K HN 0.392 nan 8.250 nan 0.000 0.458 80 P HA -0.249 nan 4.420 nan 0.000 0.216 80 P C 1.030 178.334 177.300 0.006 0.000 1.150 80 P CA 1.382 64.459 63.100 -0.039 0.000 0.843 80 P CB 0.194 31.846 31.700 -0.080 0.000 0.787 81 S N -1.303 114.369 115.700 -0.047 0.000 2.453 81 S HA -0.072 4.405 4.470 0.012 0.000 0.231 81 S C 0.725 175.306 174.600 -0.032 0.000 1.005 81 S CA 0.716 58.893 58.200 -0.039 0.000 0.949 81 S CB -0.719 62.446 63.200 -0.058 0.000 0.774 81 S HN 0.216 nan 8.310 nan 0.000 0.510 82 E N 1.497 121.678 120.200 -0.032 0.000 3.303 82 E HA 0.296 4.653 4.350 0.012 0.000 0.215 82 E C -2.405 174.180 176.600 -0.025 0.000 1.181 82 E CA -1.883 54.495 56.400 -0.036 0.000 0.998 82 E CB 1.500 31.170 29.700 -0.050 0.000 1.312 82 E HN 0.280 nan 8.360 nan 0.000 0.412 83 P HA -0.193 nan 4.420 nan 0.000 0.217 83 P C 0.816 177.922 177.300 -0.322 0.000 1.150 83 P CA 0.994 63.972 63.100 -0.203 0.000 0.832 83 P CB 0.087 31.665 31.700 -0.203 0.000 0.787 84 N N -0.701 117.876 118.700 -0.205 0.000 2.571 84 N HA -0.065 4.682 4.740 0.012 0.000 0.189 84 N C 0.554 175.954 175.510 -0.183 0.000 1.154 84 N CA 0.688 53.621 53.050 -0.195 0.000 0.907 84 N CB -0.555 37.865 38.487 -0.111 0.000 0.977 84 N HN 0.117 nan 8.380 nan 0.000 0.449 85 K N 1.357 121.655 120.400 -0.169 0.000 3.022 85 K HA 0.253 4.580 4.320 0.012 0.000 0.178 85 K C -0.091 176.433 176.600 -0.126 0.000 1.089 85 K CA -0.634 55.581 56.287 -0.119 0.000 0.916 85 K CB -0.082 32.391 32.500 -0.046 0.000 1.159 85 K HN 0.237 nan 8.250 nan 0.000 0.592 86 K N 0.187 120.417 120.400 -0.283 0.000 2.154 86 K HA 0.583 4.910 4.320 0.012 0.000 0.264 86 K C -0.284 176.217 176.600 -0.166 0.000 1.008 86 K CA -0.489 55.623 56.287 -0.293 0.000 0.937 86 K CB 1.279 33.307 32.500 -0.787 0.000 1.002 86 K HN 0.402 nan 8.250 nan 0.000 0.469 87 I N 1.552 122.046 120.570 -0.127 0.000 2.406 87 I HA 0.278 4.456 4.170 0.012 0.000 0.290 87 I C -0.543 175.462 176.117 -0.186 0.000 0.999 87 I CA -0.799 60.300 61.300 -0.335 0.000 1.124 87 I CB 1.904 39.504 38.000 -0.666 0.000 1.289 87 I HN 0.617 nan 8.210 nan 0.000 0.441 88 A N 8.094 130.736 122.820 -0.297 0.000 2.288 88 A HA 0.821 5.149 4.320 0.012 0.000 0.320 88 A C -0.612 176.837 177.584 -0.226 0.000 1.217 88 A CA -0.421 51.434 52.037 -0.304 0.000 0.840 88 A CB 0.597 19.218 19.000 -0.631 0.000 1.179 88 A HN 0.673 nan 8.150 nan 0.000 0.504 89 I N 1.753 122.273 120.570 -0.084 0.000 2.465 89 I HA 0.386 4.564 4.170 0.012 0.000 0.291 89 I C -1.133 175.053 176.117 0.115 0.000 1.014 89 I CA -0.546 60.821 61.300 0.111 0.000 1.093 89 I CB 2.330 40.469 38.000 0.231 0.000 1.267 89 I HN 0.584 nan 8.210 nan 0.000 0.431 90 D N 5.531 126.025 120.400 0.156 0.000 2.780 90 D HA 0.543 5.190 4.640 0.012 0.000 0.242 90 D C -0.829 175.586 176.300 0.191 0.000 1.135 90 D CA -0.275 53.814 54.000 0.148 0.000 0.859 90 D CB 2.205 43.126 40.800 0.201 0.000 1.530 90 D HN 0.257 nan 8.370 nan 0.000 0.493 91 I N 3.345 124.044 120.570 0.214 0.000 2.331 91 I HA 0.309 4.486 4.170 0.012 0.000 0.292 91 I C 0.075 176.314 176.117 0.203 0.000 0.998 91 I CA -0.551 60.889 61.300 0.234 0.000 1.267 91 I CB 0.699 38.892 38.000 0.321 0.000 1.386 91 I HN -0.061 nan 8.210 nan 0.000 0.476 92 K N 4.639 125.139 120.400 0.167 0.000 2.316 92 K HA 0.662 4.990 4.320 0.012 0.000 0.251 92 K C -0.742 176.076 176.600 0.363 0.000 0.934 92 K CA -0.693 55.732 56.287 0.231 0.000 0.802 92 K CB 2.348 34.954 32.500 0.177 0.000 1.171 92 K HN 0.471 nan 8.250 nan 0.000 0.426 93 T N 0.125 114.943 114.554 0.439 0.000 2.893 93 T HA 0.608 4.965 4.350 0.012 0.000 0.291 93 T C -0.495 174.435 174.700 0.383 0.000 1.028 93 T CA -0.566 61.830 62.100 0.493 0.000 0.995 93 T CB 2.215 71.364 68.868 0.467 0.000 1.051 93 T HN 0.537 nan 8.240 nan 0.000 0.470 94 T N 0.861 115.571 114.554 0.260 0.000 2.739 94 T HA 0.673 5.030 4.350 0.012 0.000 0.303 94 T C -2.057 172.552 174.700 -0.152 0.000 1.389 94 T CA -0.693 61.391 62.100 -0.026 0.000 1.001 94 T CB 1.118 69.688 68.868 -0.498 0.000 1.436 94 T HN 0.638 nan 8.240 nan 0.000 0.500 95 Y N -0.517 119.511 120.300 -0.453 0.000 2.634 95 Y HA 0.867 5.423 4.550 0.010 0.000 0.340 95 Y C -0.242 175.423 175.900 -0.391 0.000 1.058 95 Y CA -0.721 56.926 58.100 -0.755 0.000 1.081 95 Y CB 1.137 39.034 38.460 -0.939 0.000 1.295 95 Y HN 0.781 nan 8.280 nan 0.000 0.487 102 K N 1.449 121.646 120.400 -0.338 0.000 2.295 102 K HA 0.725 5.053 4.320 0.012 0.000 0.270 102 K C 0.713 177.133 176.600 -0.300 0.000 1.011 102 K CA -0.153 55.812 56.287 -0.537 0.000 0.953 102 K CB 0.718 32.702 32.500 -0.860 0.000 0.956 102 K HN 0.836 nan 8.250 nan 0.000 0.477 103 I N -3.395 117.070 120.570 -0.174 0.000 3.108 103 I HA 0.820 4.997 4.170 0.012 0.000 0.312 103 I C -0.519 175.617 176.117 0.031 0.000 1.095 103 I CA -1.204 60.004 61.300 -0.153 0.000 1.000 103 I CB 2.172 40.010 38.000 -0.271 0.000 1.229 103 I HN 0.506 nan 8.210 nan 0.000 0.454 104 K N 1.981 122.293 120.400 -0.146 0.000 2.551 104 K HA 0.796 5.123 4.320 0.012 0.000 0.269 104 K C -2.086 174.312 176.600 -0.337 0.000 0.949 104 K CA -0.502 55.803 56.287 0.031 0.000 0.849 104 K CB 1.566 34.164 32.500 0.164 0.000 1.411 104 K HN 0.592 nan 8.250 nan 0.000 0.432 105 F N 0.385 120.427 119.950 0.153 0.000 2.593 105 F HA 0.655 5.184 4.527 0.003 0.000 0.320 105 F C 0.928 176.797 175.800 0.116 0.000 1.060 105 F CA -0.701 57.371 58.000 0.120 0.000 0.940 105 F CB 2.971 42.054 39.000 0.139 0.000 1.268 105 F HN 0.549 nan 8.300 nan 0.000 0.475 106 T N 0.250 114.975 114.554 0.284 0.000 2.744 106 T HA 0.495 4.852 4.350 0.012 0.000 0.291 106 T C 0.028 174.843 174.700 0.191 0.000 0.957 106 T CA -0.631 61.575 62.100 0.176 0.000 1.002 106 T CB 0.638 69.578 68.868 0.121 0.000 0.919 106 T HN 0.551 nan 8.240 nan 0.000 0.468 107 L N 2.670 123.966 121.223 0.122 0.000 2.728 107 L HA 0.483 4.831 4.340 0.012 0.000 0.235 107 L C 1.306 178.221 176.870 0.075 0.000 1.197 107 L CA -0.315 54.594 54.840 0.115 0.000 0.992 107 L CB -0.909 41.206 42.059 0.094 0.000 1.263 107 L HN 1.210 nan 8.230 nan 0.000 0.484 108 G N -0.581 108.250 108.800 0.051 0.000 2.662 108 G HA2 -0.037 3.930 3.960 0.012 0.000 0.686 108 G HA3 -0.037 3.930 3.960 0.012 0.000 0.686 108 G C -0.037 174.791 174.900 -0.120 0.000 1.271 108 G CA -0.746 44.365 45.100 0.020 0.000 0.816 108 G HN 0.321 nan 8.290 nan 0.000 0.608 109 G N -0.893 107.792 108.800 -0.192 0.000 2.544 109 G HA2 0.576 4.543 3.960 0.012 0.000 0.242 109 G HA3 0.576 4.543 3.960 0.012 0.000 0.242 109 G C 0.578 175.237 174.900 -0.402 0.000 1.247 109 G CA 0.601 45.502 45.100 -0.332 0.000 0.840 109 G HN 1.815 nan 8.290 nan 0.000 0.578 110 Y N -1.456 118.656 120.300 -0.312 0.000 2.507 110 Y HA 0.287 4.847 4.550 0.017 0.000 0.254 110 Y C 1.710 177.469 175.900 -0.235 0.000 1.171 110 Y CA 0.145 58.072 58.100 -0.287 0.000 1.238 110 Y CB -0.196 38.215 38.460 -0.082 0.000 1.148 110 Y HN 0.434 nan 8.280 nan 0.000 0.525 111 T N -3.330 111.076 114.554 -0.248 0.000 3.044 111 T HA 0.259 4.617 4.350 0.012 0.000 0.260 111 T C 0.993 175.552 174.700 -0.235 0.000 1.019 111 T CA 0.347 62.351 62.100 -0.161 0.000 0.921 111 T CB -0.287 68.479 68.868 -0.170 0.000 1.053 111 T HN 0.344 nan 8.240 nan 0.000 0.533 112 S N 2.175 117.636 115.700 -0.400 0.000 3.530 112 S HA 0.289 4.766 4.470 0.012 0.000 0.180 112 S C 1.458 175.806 174.600 -0.421 0.000 0.889 112 S CA 0.037 58.011 58.200 -0.378 0.000 1.478 112 S CB -1.086 61.896 63.200 -0.364 0.000 0.612 112 S HN 0.330 nan 8.310 nan 0.000 0.615 113 F N 2.629 122.443 119.950 -0.227 0.000 2.236 113 F HA 0.036 4.566 4.527 0.005 0.000 0.302 113 F C 2.094 177.512 175.800 -0.637 0.000 1.073 113 F CA 0.755 58.577 58.000 -0.297 0.000 1.336 113 F CB -1.278 37.620 39.000 -0.169 0.000 1.040 113 F HN 0.388 nan 8.300 nan 0.000 0.507 114 I N -1.206 118.820 120.570 -0.906 0.000 2.830 114 I HA 0.033 4.211 4.170 0.012 0.000 0.263 114 I C 2.111 177.964 176.117 -0.440 0.000 1.230 114 I CA 1.050 61.869 61.300 -0.801 0.000 1.480 114 I CB -0.403 37.236 38.000 -0.603 0.000 1.095 114 I HN 0.066 nan 8.210 nan 0.000 0.455 115 R N 0.437 120.745 120.500 -0.320 0.000 2.250 115 R HA 0.221 4.569 4.340 0.012 0.000 0.194 115 R C 0.047 176.287 176.300 -0.100 0.000 0.927 115 R CA 0.032 56.037 56.100 -0.159 0.000 1.052 115 R CB 0.196 30.431 30.300 -0.108 0.000 1.055 115 R HN 0.273 nan 8.270 nan 0.000 0.537 116 N N 0.507 119.145 118.700 -0.103 0.000 2.549 116 N HA 0.049 4.796 4.740 0.012 0.000 0.281 116 N C -0.219 175.307 175.510 0.025 0.000 1.084 116 N CA -0.245 52.790 53.050 -0.025 0.000 0.862 116 N CB 1.104 39.579 38.487 -0.021 0.000 1.333 116 N HN -0.180 nan 8.380 nan 0.000 0.523 117 N N 1.507 120.254 118.700 0.078 0.000 2.165 117 N HA -0.228 4.519 4.740 0.012 0.000 0.198 117 N C 0.765 176.415 175.510 0.233 0.000 0.999 117 N CA 2.623 55.785 53.050 0.187 0.000 0.893 117 N CB 0.147 38.746 38.487 0.186 0.000 1.025 117 N HN 0.705 nan 8.380 nan 0.000 0.456 118 T N -4.028 110.624 114.554 0.163 0.000 3.228 118 T HA 0.250 4.608 4.350 0.012 0.000 0.278 118 T C 0.113 174.888 174.700 0.125 0.000 1.014 118 T CA -0.591 61.608 62.100 0.164 0.000 0.904 118 T CB 0.035 68.980 68.868 0.128 0.000 1.110 118 T HN 0.059 nan 8.240 nan 0.000 0.541 119 K N 1.945 122.411 120.400 0.109 0.000 2.262 119 K HA 0.363 4.690 4.320 0.012 0.000 0.282 119 K C -0.255 176.377 176.600 0.054 0.000 1.066 119 K CA -0.236 56.079 56.287 0.046 0.000 0.901 119 K CB -0.160 32.338 32.500 -0.002 0.000 1.089 119 K HN 0.225 nan 8.250 nan 0.000 0.476 120 N N 2.045 120.678 118.700 -0.112 0.000 2.754 120 N HA -0.243 4.505 4.740 0.012 0.000 0.248 120 N C -1.108 174.337 175.510 -0.108 0.000 1.093 120 N CA 0.991 53.840 53.050 -0.335 0.000 0.699 120 N CB -1.071 37.345 38.487 -0.118 0.000 1.016 120 N HN 0.581 nan 8.380 nan 0.000 0.552 121 I N -1.685 118.904 120.570 0.032 0.000 2.769 121 I HA 0.340 4.517 4.170 0.012 0.000 0.298 121 I C 1.057 177.349 176.117 0.291 0.000 1.128 121 I CA -0.971 60.444 61.300 0.192 0.000 1.031 121 I CB 1.574 39.709 38.000 0.225 0.000 1.235 121 I HN -0.180 nan 8.210 nan 0.000 0.423 122 V N 5.426 125.496 119.914 0.261 0.000 2.307 122 V HA -0.133 3.994 4.120 0.012 0.000 0.245 122 V C 0.046 176.102 176.094 -0.064 0.000 1.045 122 V CA 1.525 63.890 62.300 0.109 0.000 1.024 122 V CB -0.753 31.117 31.823 0.078 0.000 0.651 122 V HN 0.605 nan 8.190 nan 0.000 0.449 123 Y N -1.823 118.652 120.300 0.290 0.000 2.570 123 Y HA 0.511 5.068 4.550 0.012 0.000 0.345 123 Y C -2.451 173.627 175.900 0.296 0.000 1.014 123 Y CA -2.996 55.204 58.100 0.167 0.000 1.063 123 Y CB 1.200 39.594 38.460 -0.109 0.000 1.272 123 Y HN -0.077 nan 8.280 nan 0.000 0.477 124 P HA -0.056 nan 4.420 nan 0.000 0.262 124 P C 0.500 178.081 177.300 0.468 0.000 1.182 124 P CA 0.487 63.791 63.100 0.340 0.000 0.761 124 P CB 0.288 32.119 31.700 0.218 0.000 0.795 125 F N 4.261 124.430 119.950 0.365 0.000 2.184 125 F HA -0.273 4.260 4.527 0.010 0.000 0.301 125 F C 1.574 177.619 175.800 0.408 0.000 1.076 125 F CA 2.165 60.429 58.000 0.439 0.000 1.295 125 F CB -0.256 38.945 39.000 0.335 0.000 1.026 125 F HN 0.332 nan 8.300 nan 0.000 0.494 126 D N -0.728 119.880 120.400 0.346 0.000 2.371 126 D HA -0.166 4.481 4.640 0.012 0.000 0.221 126 D C 1.517 177.841 176.300 0.039 0.000 0.986 126 D CA 0.804 54.907 54.000 0.171 0.000 0.899 126 D CB -0.963 39.944 40.800 0.178 0.000 0.902 126 D HN 0.465 nan 8.370 nan 0.000 0.530 127 Q N -1.126 118.666 119.800 -0.012 0.000 2.360 127 Q HA 0.081 4.429 4.340 0.012 0.000 0.202 127 Q C -0.452 175.321 176.000 -0.379 0.000 0.915 127 Q CA 0.053 55.722 55.803 -0.223 0.000 0.943 127 Q CB 0.268 28.796 28.738 -0.349 0.000 1.064 127 Q HN 0.382 nan 8.270 nan 0.000 0.511 128 Y N 0.023 120.196 120.300 -0.212 0.000 2.330 128 Y HA 0.141 4.700 4.550 0.015 0.000 0.336 128 Y C 0.930 176.644 175.900 -0.311 0.000 1.036 128 Y CA -0.855 57.049 58.100 -0.326 0.000 1.125 128 Y CB 0.863 39.038 38.460 -0.475 0.000 1.194 128 Y HN 0.016 nan 8.280 nan 0.000 0.469 129 I N -0.368 120.123 120.570 -0.131 0.000 3.941 129 I HA 0.626 4.803 4.170 0.012 0.000 0.321 129 I C 0.506 176.567 176.117 -0.094 0.000 1.284 129 I CA 0.021 61.270 61.300 -0.085 0.000 1.226 129 I CB 0.225 38.194 38.000 -0.052 0.000 1.045 129 I HN 0.353 nan 8.210 nan 0.000 0.420 130 A N 0.197 122.855 122.820 -0.270 0.000 2.574 130 A HA 0.738 5.066 4.320 0.012 0.000 0.297 130 A C -1.425 175.796 177.584 -0.606 0.000 1.062 130 A CA -0.438 51.426 52.037 -0.288 0.000 0.686 130 A CB 0.893 19.690 19.000 -0.338 0.000 1.285 130 A HN 0.299 nan 8.150 nan 0.000 0.403 131 H N 1.247 120.307 119.070 -0.017 0.000 3.078 131 H HA 0.297 4.859 4.556 0.011 0.000 0.319 131 H C -1.533 173.944 175.328 0.247 0.000 0.995 131 H CA -0.273 55.813 56.048 0.063 0.000 1.417 131 H CB 0.795 30.687 29.762 0.216 0.000 1.598 131 H HN 0.671 nan 8.280 nan 0.000 0.515 132 W N 3.051 124.419 121.300 0.113 0.000 2.512 132 W HA 0.406 5.071 4.660 0.008 0.000 0.335 132 W C -0.035 176.528 176.519 0.074 0.000 1.088 132 W CA -0.852 56.532 57.345 0.065 0.000 1.236 132 W CB 1.041 30.503 29.460 0.005 0.000 1.307 132 W HN 0.329 nan 8.180 nan 0.000 0.567 133 I N 4.141 124.879 120.570 0.279 0.000 2.389 133 I HA 0.309 4.487 4.170 0.012 0.000 0.288 133 I C -0.284 175.826 176.117 -0.012 0.000 0.999 133 I CA -1.259 60.124 61.300 0.139 0.000 1.129 133 I CB 1.106 39.171 38.000 0.108 0.000 1.288 133 I HN 0.200 nan 8.210 nan 0.000 0.444 134 I N 5.483 126.004 120.570 -0.081 0.000 2.307 134 I HA 0.359 4.536 4.170 0.012 0.000 0.289 134 I C 0.731 176.532 176.117 -0.527 0.000 1.021 134 I CA -0.198 60.928 61.300 -0.291 0.000 1.224 134 I CB 1.480 39.424 38.000 -0.094 0.000 1.376 134 I HN 0.630 nan 8.210 nan 0.000 0.470 135 G N 5.766 113.802 108.800 -1.274 0.000 2.343 135 G HA2 0.526 4.493 3.960 0.012 0.000 0.319 135 G HA3 0.526 4.493 3.960 0.012 0.000 0.319 135 G C -1.388 172.977 174.900 -0.890 0.000 1.126 135 G CA -0.234 44.078 45.100 -1.314 0.000 0.889 135 G HN 0.377 nan 8.290 nan 0.000 0.457 136 Y N 1.083 121.243 120.300 -0.233 0.000 2.352 136 Y HA 0.485 5.045 4.550 0.017 0.000 0.339 136 Y C 0.090 176.027 175.900 0.063 0.000 0.992 136 Y CA -0.608 57.379 58.100 -0.188 0.000 1.100 136 Y CB 2.612 40.836 38.460 -0.392 0.000 1.192 136 Y HN 0.350 nan 8.280 nan 0.000 0.458 137 V N 4.749 124.747 119.914 0.140 0.000 2.487 137 V HA 0.438 4.565 4.120 0.012 0.000 0.298 137 V C -1.088 175.056 176.094 0.084 0.000 1.028 137 V CA -1.134 61.227 62.300 0.102 0.000 0.860 137 V CB 0.825 32.686 31.823 0.064 0.000 0.991 137 V HN 0.644 nan 8.190 nan 0.000 0.427 138 Y N 1.074 121.427 120.300 0.088 0.000 2.512 138 Y HA 0.830 5.383 4.550 0.004 0.000 0.348 138 Y C -0.184 175.818 175.900 0.170 0.000 0.990 138 Y CA -1.050 57.120 58.100 0.117 0.000 1.033 138 Y CB 1.623 40.178 38.460 0.159 0.000 1.259 138 Y HN 0.440 nan 8.280 nan 0.000 0.461 139 T N 2.978 117.681 114.554 0.248 0.000 2.771 139 T HA 0.634 4.992 4.350 0.012 0.000 0.291 139 T C 0.389 175.301 174.700 0.353 0.000 0.954 139 T CA -0.423 61.785 62.100 0.180 0.000 1.045 139 T CB 0.501 69.448 68.868 0.132 0.000 0.917 139 T HN 0.999 nan 8.240 nan 0.000 0.484 140 R N 2.379 123.057 120.500 0.296 0.000 2.491 140 R HA 0.597 4.944 4.340 0.012 0.000 0.283 140 R C -0.136 176.277 176.300 0.188 0.000 1.072 140 R CA -0.374 55.914 56.100 0.314 0.000 1.048 140 R CB -0.159 30.242 30.300 0.169 0.000 0.983 140 R HN 0.599 nan 8.270 nan 0.000 0.450 150 T N -0.814 113.573 114.554 -0.278 0.000 2.899 150 T HA 0.819 5.176 4.350 0.012 0.000 0.284 150 T C -0.021 174.403 174.700 -0.460 0.000 1.004 150 T CA -0.401 61.513 62.100 -0.310 0.000 1.043 150 T CB 0.429 69.053 68.868 -0.407 0.000 1.013 150 T HN 0.556 nan 8.240 nan 0.000 0.518 151 Y N -0.209 119.972 120.300 -0.200 0.000 2.630 151 Y HA 0.515 5.072 4.550 0.011 0.000 0.337 151 Y C 0.721 176.548 175.900 -0.122 0.000 1.051 151 Y CA -1.236 56.787 58.100 -0.127 0.000 1.121 151 Y CB 1.937 40.343 38.460 -0.091 0.000 1.299 151 Y HN 0.651 nan 8.280 nan 0.000 0.498 152 N N 0.412 119.163 118.700 0.086 0.000 2.471 152 N HA 0.366 5.113 4.740 0.012 0.000 0.288 152 N C 0.792 176.333 175.510 0.052 0.000 1.220 152 N CA -0.441 52.626 53.050 0.029 0.000 0.893 152 N CB 1.762 40.250 38.487 0.003 0.000 1.256 152 N HN 0.612 nan 8.380 nan 0.000 0.534 153 I N 0.747 121.333 120.570 0.027 0.000 2.264 153 I HA -0.264 3.913 4.170 0.012 0.000 0.248 153 I C 1.475 177.605 176.117 0.022 0.000 1.111 153 I CA 1.291 62.605 61.300 0.023 0.000 1.382 153 I CB -0.270 37.740 38.000 0.016 0.000 1.060 153 I HN 0.460 nan 8.210 nan 0.000 0.418 154 N N 0.611 119.325 118.700 0.023 0.000 2.571 154 N HA -0.105 4.642 4.740 0.012 0.000 0.189 154 N C 0.943 176.471 175.510 0.030 0.000 1.154 154 N CA 0.674 53.736 53.050 0.021 0.000 0.907 154 N CB 0.055 38.551 38.487 0.016 0.000 0.977 154 N HN 0.425 nan 8.380 nan 0.000 0.449 155 E N -1.040 119.189 120.200 0.049 0.000 2.562 155 E HA 0.144 4.501 4.350 0.012 0.000 0.214 155 E C 1.227 177.820 176.600 -0.012 0.000 0.979 155 E CA -0.167 56.273 56.400 0.067 0.000 1.002 155 E CB 0.390 30.218 29.700 0.213 0.000 1.048 155 E HN 0.269 nan 8.360 nan 0.000 0.488 156 L N 1.142 122.348 121.223 -0.028 0.000 2.151 156 L HA -0.311 4.037 4.340 0.012 0.000 0.215 156 L C 1.623 178.433 176.870 -0.099 0.000 1.084 156 L CA 1.711 56.508 54.840 -0.072 0.000 0.764 156 L CB -0.536 41.503 42.059 -0.034 0.000 0.891 156 L HN 0.279 nan 8.230 nan 0.000 0.435 157 N N -0.855 117.804 118.700 -0.067 0.000 2.354 157 N HA -0.134 4.613 4.740 0.012 0.000 0.179 157 N C 1.525 176.980 175.510 -0.092 0.000 1.021 157 N CA 0.591 53.600 53.050 -0.067 0.000 0.887 157 N CB 0.101 38.566 38.487 -0.037 0.000 0.974 157 N HN 0.403 nan 8.380 nan 0.000 0.437 158 E N 0.670 120.809 120.200 -0.101 0.000 2.230 158 E HA 0.072 4.430 4.350 0.012 0.000 0.192 158 E C 0.038 176.495 176.600 -0.239 0.000 0.987 158 E CA 0.134 56.472 56.400 -0.104 0.000 0.841 158 E CB 0.307 30.006 29.700 -0.002 0.000 0.783 158 E HN 0.323 nan 8.360 nan 0.000 0.481 159 I N 4.397 124.693 120.570 -0.455 0.000 2.662 159 I HA -0.000 4.177 4.170 0.012 0.000 0.285 159 I C -1.853 174.062 176.117 -0.337 0.000 1.161 159 I CA -1.315 59.588 61.300 -0.662 0.000 1.415 159 I CB -0.099 37.478 38.000 -0.705 0.000 1.385 159 I HN -0.081 nan 8.210 nan 0.000 0.552 160 P HA 0.268 nan 4.420 nan 0.000 0.279 160 P C -0.530 176.660 177.300 -0.183 0.000 1.239 160 P CA -0.379 62.621 63.100 -0.168 0.000 0.789 160 P CB 0.873 32.516 31.700 -0.095 0.000 0.933 161 K N 3.295 123.558 120.400 -0.229 0.000 2.118 161 K HA 0.459 4.786 4.320 0.012 0.000 0.254 161 K C -1.985 174.463 176.600 -0.253 0.000 0.961 161 K CA -1.411 54.689 56.287 -0.312 0.000 0.876 161 K CB -0.235 31.904 32.500 -0.601 0.000 1.077 161 K HN 0.454 nan 8.250 nan 0.000 0.440 162 P HA 0.172 nan 4.420 nan 0.000 0.258 162 P C -1.106 176.240 177.300 0.076 0.000 1.416 162 P CA 0.188 63.266 63.100 -0.037 0.000 0.927 162 P CB -0.703 30.996 31.700 -0.002 0.000 1.444 163 Y N -3.310 116.985 120.300 -0.009 0.000 2.689 163 Y HA 0.804 5.363 4.550 0.016 0.000 0.333 163 Y C -0.636 175.313 175.900 0.081 0.000 1.190 163 Y CA -1.482 56.672 58.100 0.089 0.000 1.063 163 Y CB 0.460 38.960 38.460 0.067 0.000 1.294 163 Y HN -0.150 nan 8.280 nan 0.000 0.466 164 K N -0.669 119.935 120.400 0.340 0.000 2.522 164 K HA 0.656 4.984 4.320 0.012 0.000 0.275 164 K C 0.288 177.045 176.600 0.262 0.000 1.006 164 K CA -1.076 55.326 56.287 0.192 0.000 0.890 164 K CB 0.803 33.354 32.500 0.085 0.000 1.475 164 K HN 2.293 nan 8.250 nan 0.000 0.441 165 G N 0.655 109.542 108.800 0.146 0.000 2.357 165 G HA2 -0.068 3.899 3.960 0.012 0.000 0.282 165 G HA3 -0.068 3.899 3.960 0.012 0.000 0.282 165 G C 0.172 175.114 174.900 0.069 0.000 0.910 165 G CA 0.288 45.436 45.100 0.080 0.000 1.267 165 G HN 1.362 nan 8.290 nan 0.000 0.476 166 V N 1.187 121.153 119.914 0.086 0.000 2.555 166 V HA 0.310 4.438 4.120 0.012 0.000 0.286 166 V C 0.780 176.799 176.094 -0.124 0.000 1.044 166 V CA 0.312 62.605 62.300 -0.011 0.000 1.026 166 V CB 1.163 32.929 31.823 -0.095 0.000 0.981 166 V HN 0.536 nan 8.190 nan 0.000 0.480 167 K N 3.448 123.737 120.400 -0.186 0.000 2.259 167 K HA 0.809 5.136 4.320 0.012 0.000 0.249 167 K C -1.198 175.281 176.600 -0.201 0.000 0.942 167 K CA -0.705 55.399 56.287 -0.305 0.000 0.816 167 K CB 2.676 34.728 32.500 -0.747 0.000 1.155 167 K HN 0.436 nan 8.250 nan 0.000 0.428 168 V N 3.793 123.638 119.914 -0.114 0.000 2.962 168 V HA 0.771 4.899 4.120 0.012 0.000 0.313 168 V C -1.898 174.221 176.094 0.042 0.000 1.099 168 V CA -0.607 61.495 62.300 -0.329 0.000 0.971 168 V CB 1.480 32.920 31.823 -0.638 0.000 1.028 168 V HN 0.728 nan 8.190 nan 0.000 0.430 169 F N 4.130 124.006 119.950 -0.123 0.000 2.645 169 F HA 0.814 5.350 4.527 0.015 0.000 0.310 169 F C -1.753 173.925 175.800 -0.202 0.000 1.102 169 F CA -1.410 56.519 58.000 -0.117 0.000 0.952 169 F CB 1.761 40.668 39.000 -0.156 0.000 1.326 169 F HN 0.576 nan 8.300 nan 0.000 0.456 170 L N 2.607 123.892 121.223 0.104 0.000 2.381 170 L HA 0.744 5.092 4.340 0.012 0.000 0.274 170 L C -1.348 175.508 176.870 -0.022 0.000 0.988 170 L CA -0.338 54.472 54.840 -0.050 0.000 0.824 170 L CB 1.686 43.605 42.059 -0.233 0.000 1.263 170 L HN 0.928 nan 8.230 nan 0.000 0.410 171 Q N 2.226 122.038 119.800 0.019 0.000 2.482 171 Q HA 0.367 4.714 4.340 0.012 0.000 0.286 171 Q C -1.777 174.191 176.000 -0.054 0.000 1.007 171 Q CA -0.573 55.177 55.803 -0.088 0.000 0.801 171 Q CB 2.159 30.854 28.738 -0.073 0.000 1.455 171 Q HN 0.667 nan 8.270 nan 0.000 0.398 172 D N 1.501 121.824 120.400 -0.128 0.000 2.389 172 D HA 0.103 4.750 4.640 0.012 0.000 0.247 172 D C 0.547 176.785 176.300 -0.103 0.000 1.128 172 D CA 0.056 54.056 54.000 -0.000 0.000 0.884 172 D CB 0.973 41.687 40.800 -0.144 0.000 1.194 172 D HN 0.497 nan 8.370 nan 0.000 0.441 173 K N 2.963 123.397 120.400 0.056 0.000 2.020 173 K HA -0.165 4.162 4.320 0.012 0.000 0.212 173 K C 1.902 178.297 176.600 -0.341 0.000 1.050 173 K CA 1.367 57.629 56.287 -0.042 0.000 0.929 173 K CB -0.122 32.436 32.500 0.096 0.000 0.714 173 K HN 0.803 nan 8.250 nan 0.000 0.443 174 W N 0.568 121.513 121.300 -0.592 0.000 2.350 174 W HA -0.160 4.507 4.660 0.011 0.000 0.289 174 W C 1.233 177.531 176.519 -0.368 0.000 1.215 174 W CA 0.648 57.400 57.345 -0.990 0.000 1.236 174 W CB -0.816 28.278 29.460 -0.610 0.000 1.130 174 W HN -0.092 nan 8.180 nan 0.000 0.541 175 V N 3.083 122.394 119.914 -1.006 0.000 2.515 175 V HA -0.278 3.849 4.120 0.012 0.000 0.250 175 V C 2.348 178.185 176.094 -0.428 0.000 1.058 175 V CA 2.335 64.042 62.300 -0.987 0.000 1.064 175 V CB -0.637 30.548 31.823 -1.063 0.000 0.675 175 V HN 0.383 nan 8.190 nan 0.000 0.461 176 I N -1.811 118.584 120.570 -0.291 0.000 4.018 176 I HA 0.516 4.693 4.170 0.012 0.000 0.337 176 I C 1.032 177.147 176.117 -0.003 0.000 1.327 176 I CA -0.206 60.987 61.300 -0.178 0.000 1.100 176 I CB -0.176 37.786 38.000 -0.065 0.000 1.025 176 I HN 0.044 nan 8.210 nan 0.000 0.396 177 A N 1.753 124.593 122.820 0.033 0.000 2.483 177 A HA 0.612 4.940 4.320 0.012 0.000 0.238 177 A C 0.639 178.463 177.584 0.400 0.000 1.070 177 A CA 0.458 52.623 52.037 0.214 0.000 0.770 177 A CB -0.132 18.974 19.000 0.176 0.000 1.008 177 A HN 0.507 nan 8.150 nan 0.000 0.497 178 G N -0.379 108.667 108.800 0.410 0.000 2.887 178 G HA2 0.490 4.457 3.960 0.012 0.000 0.277 178 G HA3 0.490 4.457 3.960 0.012 0.000 0.277 178 G C -0.030 175.136 174.900 0.443 0.000 1.346 178 G CA 0.301 45.584 45.100 0.304 0.000 1.058 178 G HN 0.715 nan 8.290 nan 0.000 0.535 179 D N -1.479 118.987 120.400 0.110 0.000 2.398 179 D HA 0.104 4.752 4.640 0.012 0.000 0.210 179 D C 0.462 176.859 176.300 0.163 0.000 1.094 179 D CA -0.004 53.917 54.000 -0.132 0.000 0.839 179 D CB 0.153 40.709 40.800 -0.406 0.000 0.963 179 D HN 0.168 nan 8.370 nan 0.000 0.506 180 L N 0.812 122.223 121.223 0.313 0.000 2.346 180 L HA 0.669 5.016 4.340 0.012 0.000 0.274 180 L C 0.328 177.454 176.870 0.428 0.000 1.007 180 L CA -1.516 53.519 54.840 0.325 0.000 0.818 180 L CB 1.955 44.140 42.059 0.210 0.000 1.284 180 L HN -0.113 nan 8.230 nan 0.000 0.424 181 A N 1.454 124.548 122.820 0.456 0.000 2.483 181 A HA 0.368 4.695 4.320 0.012 0.000 0.238 181 A C 1.153 178.872 177.584 0.226 0.000 1.070 181 A CA 0.496 52.773 52.037 0.399 0.000 0.770 181 A CB 0.356 19.680 19.000 0.540 0.000 1.008 181 A HN 0.986 nan 8.150 nan 0.000 0.497 182 G N 0.007 108.890 108.800 0.139 0.000 2.744 182 G HA2 0.353 4.320 3.960 0.012 0.000 0.211 182 G HA3 0.353 4.320 3.960 0.012 0.000 0.211 182 G C 0.502 175.456 174.900 0.090 0.000 1.146 182 G CA 0.986 46.145 45.100 0.098 0.000 0.787 182 G HN 1.614 nan 8.290 nan 0.000 0.534 183 S N -1.974 113.789 115.700 0.105 0.000 2.537 183 S HA 0.631 5.108 4.470 0.012 0.000 0.270 183 S C 0.685 175.348 174.600 0.105 0.000 1.142 183 S CA 0.149 58.396 58.200 0.079 0.000 0.870 183 S CB 1.505 64.728 63.200 0.039 0.000 1.112 183 S HN 0.264 nan 8.310 nan 0.000 0.466 184 G N 2.345 111.196 108.800 0.086 0.000 2.624 184 G HA2 -0.034 3.933 3.960 0.012 0.000 0.216 184 G HA3 -0.034 3.933 3.960 0.012 0.000 0.216 184 G C 1.190 176.119 174.900 0.048 0.000 1.274 184 G CA 0.747 45.903 45.100 0.093 0.000 0.856 184 G HN 0.854 nan 8.290 nan 0.000 0.555 185 N N 1.188 119.902 118.700 0.023 0.000 2.205 185 N HA -0.115 4.633 4.740 0.012 0.000 0.186 185 N C 1.731 177.218 175.510 -0.038 0.000 1.015 185 N CA 2.229 55.277 53.050 -0.004 0.000 0.862 185 N CB -1.198 37.288 38.487 -0.001 0.000 0.986 185 N HN 0.394 nan 8.380 nan 0.000 0.429 186 T N -3.844 110.683 114.554 -0.044 0.000 3.163 186 T HA 0.074 4.432 4.350 0.012 0.000 0.252 186 T C 0.325 174.921 174.700 -0.173 0.000 1.056 186 T CA 0.180 62.230 62.100 -0.084 0.000 0.947 186 T CB -1.388 67.452 68.868 -0.046 0.000 1.016 186 T HN 0.435 nan 8.240 nan 0.000 0.554 187 T N 0.634 115.061 114.554 -0.212 0.000 3.361 187 T HA -0.239 4.118 4.350 0.012 0.000 0.417 187 T C -0.263 174.076 174.700 -0.601 0.000 0.769 187 T CA 0.354 62.136 62.100 -0.531 0.000 2.085 187 T CB -2.561 65.774 68.868 -0.888 0.000 1.689 187 T HN 0.703 nan 8.240 nan 0.000 0.639 188 N N 0.519 119.113 118.700 -0.176 0.000 2.466 188 N HA 0.522 5.269 4.740 0.012 0.000 0.294 188 N C 0.445 175.931 175.510 -0.040 0.000 1.129 188 N CA -0.958 52.029 53.050 -0.105 0.000 0.931 188 N CB 1.128 39.592 38.487 -0.040 0.000 1.193 188 N HN 0.448 nan 8.380 nan 0.000 0.500 189 I N 0.933 121.350 120.570 -0.255 0.000 2.588 189 I HA 0.109 4.286 4.170 0.012 0.000 0.283 189 I C 1.203 177.155 176.117 -0.275 0.000 1.119 189 I CA -0.098 60.762 61.300 -0.733 0.000 1.419 189 I CB 0.709 38.216 38.000 -0.823 0.000 1.394 189 I HN 0.436 nan 8.210 nan 0.000 0.562 190 G N 3.918 112.622 108.800 -0.159 0.000 2.389 190 G HA2 0.472 4.439 3.960 0.012 0.000 0.317 190 G HA3 0.472 4.439 3.960 0.012 0.000 0.317 190 G C -0.173 174.821 174.900 0.156 0.000 1.137 190 G CA -0.442 44.704 45.100 0.078 0.000 0.870 190 G HN 0.686 nan 8.290 nan 0.000 0.496 191 S N 1.345 117.188 115.700 0.238 0.000 2.681 191 S HA 0.563 5.040 4.470 0.012 0.000 0.270 191 S C 0.867 175.628 174.600 0.268 0.000 1.209 191 S CA -0.752 57.635 58.200 0.312 0.000 0.988 191 S CB 0.596 64.134 63.200 0.563 0.000 1.006 191 S HN 0.902 nan 8.310 nan 0.000 0.558 192 I N -0.884 119.792 120.570 0.176 0.000 3.060 192 I HA 0.228 4.405 4.170 0.012 0.000 0.285 192 I C 0.442 176.686 176.117 0.211 0.000 1.190 192 I CA -0.355 60.986 61.300 0.068 0.000 1.363 192 I CB 0.176 38.071 38.000 -0.175 0.000 1.396 192 I HN 0.768 nan 8.210 nan 0.000 0.607 193 H N 3.703 122.791 119.070 0.030 0.000 2.638 193 H HA 0.690 5.252 4.556 0.011 0.000 0.303 193 H C -0.770 174.541 175.328 -0.027 0.000 1.034 193 H CA -0.358 55.717 56.048 0.046 0.000 1.225 193 H CB 0.932 30.701 29.762 0.012 0.000 1.394 193 H HN 0.915 nan 8.280 nan 0.000 0.477 194 A N 3.952 126.711 122.820 -0.101 0.000 2.791 194 A HA 0.318 4.645 4.320 0.012 0.000 0.309 194 A C -1.495 176.010 177.584 -0.131 0.000 1.200 194 A CA -0.766 51.141 52.037 -0.215 0.000 0.635 194 A CB 1.006 19.869 19.000 -0.230 0.000 1.393 194 A HN 0.794 nan 8.150 nan 0.000 0.557 195 H N -1.203 117.908 119.070 0.067 0.000 2.488 195 H HA 0.398 4.962 4.556 0.013 0.000 0.347 195 H C 0.647 176.167 175.328 0.320 0.000 1.174 195 H CA 0.548 56.688 56.048 0.152 0.000 1.307 195 H CB 0.719 30.524 29.762 0.072 0.000 1.517 195 H HN 0.712 nan 8.280 nan 0.000 0.554 196 Y N 2.269 122.778 120.300 0.348 0.000 2.139 196 Y HA -0.361 4.195 4.550 0.010 0.000 0.282 196 Y C 2.354 178.384 175.900 0.217 0.000 1.179 196 Y CA 2.670 60.949 58.100 0.298 0.000 1.161 196 Y CB -0.525 38.049 38.460 0.190 0.000 0.970 196 Y HN 0.695 nan 8.280 nan 0.000 0.511 197 K N 0.286 120.729 120.400 0.072 0.000 2.103 197 K HA -0.190 4.138 4.320 0.012 0.000 0.207 197 K C 1.695 178.190 176.600 -0.176 0.000 1.048 197 K CA 1.976 58.204 56.287 -0.098 0.000 0.930 197 K CB -1.151 31.357 32.500 0.013 0.000 0.716 197 K HN 0.632 nan 8.250 nan 0.000 0.444 198 D N -0.760 119.568 120.400 -0.121 0.000 2.178 198 D HA -0.041 4.606 4.640 0.012 0.000 0.202 198 D C 1.725 177.752 176.300 -0.455 0.000 0.974 198 D CA 0.965 54.806 54.000 -0.264 0.000 0.841 198 D CB -0.185 40.450 40.800 -0.275 0.000 0.953 198 D HN 0.515 nan 8.370 nan 0.000 0.478 199 F N 0.767 120.431 119.950 -0.476 0.000 2.163 199 F HA -0.123 4.414 4.527 0.016 0.000 0.297 199 F C 2.556 177.877 175.800 -0.799 0.000 1.094 199 F CA 0.428 57.957 58.000 -0.785 0.000 1.290 199 F CB -0.654 37.558 39.000 -1.314 0.000 1.017 199 F HN -0.198 nan 8.300 nan 0.000 0.483 200 V N 0.165 119.747 119.914 -0.554 0.000 2.295 200 V HA -0.279 3.848 4.120 0.012 0.000 0.246 200 V C 1.967 177.880 176.094 -0.303 0.000 1.049 200 V CA 2.096 64.148 62.300 -0.413 0.000 1.024 200 V CB -0.624 30.958 31.823 -0.401 0.000 0.648 200 V HN 0.334 nan 8.190 nan 0.000 0.447 201 E N -0.019 120.014 120.200 -0.279 0.000 2.347 201 E HA 0.093 4.450 4.350 0.012 0.000 0.196 201 E C 1.538 177.994 176.600 -0.242 0.000 1.008 201 E CA 0.594 56.861 56.400 -0.222 0.000 0.852 201 E CB -0.129 29.464 29.700 -0.179 0.000 0.783 201 E HN 0.681 nan 8.360 nan 0.000 0.505 202 G N 1.013 109.626 108.800 -0.312 0.000 2.225 202 G HA2 -0.341 3.626 3.960 0.012 0.000 0.264 202 G HA3 -0.341 3.626 3.960 0.012 0.000 0.264 202 G C 0.344 175.066 174.900 -0.298 0.000 1.060 202 G CA 0.449 45.348 45.100 -0.335 0.000 0.833 202 G HN 0.377 nan 8.290 nan 0.000 0.498 203 K N 0.115 120.338 120.400 -0.295 0.000 2.278 203 K HA 0.716 5.043 4.320 0.012 0.000 0.237 203 K C 1.280 177.728 176.600 -0.254 0.000 1.229 203 K CA 0.950 57.097 56.287 -0.233 0.000 1.155 203 K CB 0.164 32.542 32.500 -0.203 0.000 1.590 203 K HN 1.473 nan 8.250 nan 0.000 0.290 204 G N -0.022 108.641 108.800 -0.229 0.000 2.630 204 G HA2 0.501 4.469 3.960 0.012 0.000 0.223 204 G HA3 0.501 4.469 3.960 0.012 0.000 0.223 204 G C 0.913 175.736 174.900 -0.128 0.000 1.434 204 G CA 0.215 45.200 45.100 -0.191 0.000 1.057 204 G HN 0.889 nan 8.290 nan 0.000 0.570 205 I N -4.089 116.410 120.570 -0.118 0.000 4.433 205 I HA 0.493 4.670 4.170 0.012 0.000 0.322 205 I C -0.072 175.925 176.117 -0.200 0.000 1.284 205 I CA -0.377 60.798 61.300 -0.209 0.000 1.269 205 I CB 0.299 38.079 38.000 -0.366 0.000 1.219 205 I HN 0.066 nan 8.210 nan 0.000 0.436 206 F N 3.061 123.094 119.950 0.139 0.000 2.471 206 F HA 0.213 4.747 4.527 0.011 0.000 0.353 206 F C 1.224 177.237 175.800 0.354 0.000 1.113 206 F CA 0.081 58.233 58.000 0.254 0.000 1.262 206 F CB 0.334 39.575 39.000 0.402 0.000 1.146 206 F HN -0.033 nan 8.300 nan 0.000 0.578 207 D N -0.141 120.510 120.400 0.420 0.000 2.271 207 D HA 0.018 4.665 4.640 0.012 0.000 0.206 207 D C 0.418 176.855 176.300 0.229 0.000 0.967 207 D CA 0.838 55.022 54.000 0.307 0.000 0.867 207 D CB 0.223 41.137 40.800 0.190 0.000 0.960 207 D HN 0.424 nan 8.370 nan 0.000 0.509 208 S N -1.559 114.166 115.700 0.042 0.000 2.638 208 S HA 0.292 4.770 4.470 0.012 0.000 0.274 208 S C 0.562 174.677 174.600 -0.810 0.000 1.157 208 S CA -0.850 57.059 58.200 -0.486 0.000 0.826 208 S CB 2.368 65.446 63.200 -0.203 0.000 1.139 208 S HN -0.093 nan 8.310 nan 0.000 0.474 209 E N 0.224 119.663 120.200 -1.268 0.000 2.208 209 E HA -0.149 4.208 4.350 0.012 0.000 0.193 209 E C 0.581 177.073 176.600 -0.178 0.000 0.988 209 E CA 1.348 57.208 56.400 -0.900 0.000 0.828 209 E CB -0.130 29.010 29.700 -0.933 0.000 0.763 209 E HN 0.654 nan 8.360 nan 0.000 0.478 210 D N 0.570 120.877 120.400 -0.155 0.000 2.144 210 D HA -0.186 4.461 4.640 0.012 0.000 0.200 210 D C 1.731 178.055 176.300 0.039 0.000 0.978 210 D CA 0.867 54.859 54.000 -0.014 0.000 0.833 210 D CB -0.161 40.640 40.800 0.002 0.000 0.961 210 D HN 0.358 nan 8.370 nan 0.000 0.470 211 E N -0.004 120.241 120.200 0.076 0.000 2.077 211 E HA -0.176 4.181 4.350 0.012 0.000 0.193 211 E C 2.039 178.658 176.600 0.032 0.000 0.989 211 E CA 0.463 56.985 56.400 0.203 0.000 0.800 211 E CB -0.140 29.779 29.700 0.364 0.000 0.746 211 E HN 0.181 nan 8.360 nan 0.000 0.452 212 F N 1.394 121.141 119.950 -0.339 0.000 2.069 212 F HA -0.198 4.334 4.527 0.009 0.000 0.298 212 F C 1.865 177.480 175.800 -0.307 0.000 1.113 212 F CA 1.520 58.974 58.000 -0.910 0.000 1.214 212 F CB -0.470 38.189 39.000 -0.568 0.000 0.978 212 F HN -0.010 nan 8.300 nan 0.000 0.474 213 L N 0.129 121.081 121.223 -0.452 0.000 2.046 213 L HA -0.212 4.135 4.340 0.012 0.000 0.208 213 L C 2.250 178.998 176.870 -0.203 0.000 1.077 213 L CA 1.883 56.484 54.840 -0.398 0.000 0.747 213 L CB -0.853 41.170 42.059 -0.060 0.000 0.896 213 L HN 0.222 nan 8.230 nan 0.000 0.432 214 D N -0.919 119.441 120.400 -0.067 0.000 2.117 214 D HA -0.269 4.379 4.640 0.012 0.000 0.197 214 D C 2.056 178.363 176.300 0.011 0.000 0.987 214 D CA 1.115 55.152 54.000 0.061 0.000 0.829 214 D CB -0.062 40.871 40.800 0.222 0.000 0.961 214 D HN 0.269 nan 8.370 nan 0.000 0.460 215 Y N -0.593 119.480 120.300 -0.379 0.000 2.145 215 Y HA -0.155 4.402 4.550 0.011 0.000 0.286 215 Y C 1.621 177.226 175.900 -0.491 0.000 1.145 215 Y CA 1.719 59.418 58.100 -0.669 0.000 1.148 215 Y CB -0.586 37.350 38.460 -0.875 0.000 0.981 215 Y HN 0.098 nan 8.280 nan 0.000 0.507 216 W N 0.066 121.286 121.300 -0.135 0.000 2.678 216 W HA 0.063 4.735 4.660 0.020 0.000 0.256 216 W C 2.332 178.719 176.519 -0.220 0.000 1.280 216 W CA 0.590 57.789 57.345 -0.244 0.000 1.345 216 W CB -0.043 29.146 29.460 -0.452 0.000 1.118 216 W HN -0.138 nan 8.180 nan 0.000 0.629 217 R N -0.270 120.219 120.500 -0.019 0.000 2.200 217 R HA -0.018 4.329 4.340 0.012 0.000 0.208 217 R C 0.647 176.955 176.300 0.013 0.000 1.033 217 R CA 1.046 57.144 56.100 -0.004 0.000 1.000 217 R CB -0.219 30.077 30.300 -0.007 0.000 0.906 217 R HN 0.183 nan 8.270 nan 0.000 0.462 218 N N -1.022 117.681 118.700 0.004 0.000 2.204 218 N HA -0.003 4.744 4.740 0.012 0.000 0.219 218 N C -1.035 174.315 175.510 -0.267 0.000 1.151 218 N CA -0.228 52.808 53.050 -0.024 0.000 0.867 218 N CB 0.509 39.093 38.487 0.162 0.000 1.043 218 N HN 0.074 nan 8.380 nan 0.000 0.516 219 Y N 2.410 122.430 120.300 -0.467 0.000 2.402 219 Y HA 0.096 4.654 4.550 0.012 0.000 0.333 219 Y C 0.231 175.835 175.900 -0.494 0.000 1.076 219 Y CA -0.350 57.312 58.100 -0.730 0.000 1.299 219 Y CB 0.455 38.416 38.460 -0.832 0.000 1.197 219 Y HN 0.017 nan 8.280 nan 0.000 0.517 220 E N 5.826 125.523 120.200 -0.839 0.000 2.331 220 E HA 0.122 4.479 4.350 0.012 0.000 0.272 220 E C 0.805 177.174 176.600 -0.384 0.000 1.036 220 E CA -0.256 55.845 56.400 -0.498 0.000 0.864 220 E CB 1.043 30.451 29.700 -0.486 0.000 1.035 220 E HN 0.817 nan 8.360 nan 0.000 0.408 221 R N 0.434 120.904 120.500 -0.050 0.000 2.127 221 R HA -0.089 4.258 4.340 0.012 0.000 0.238 221 R C 1.131 177.451 176.300 0.034 0.000 1.134 221 R CA 1.470 57.648 56.100 0.130 0.000 0.975 221 R CB -0.107 30.265 30.300 0.120 0.000 0.865 221 R HN 0.593 nan 8.270 nan 0.000 0.447 222 T N -3.764 110.739 114.554 -0.086 0.000 2.907 222 T HA 0.219 4.576 4.350 0.012 0.000 0.292 222 T C 1.041 175.652 174.700 -0.147 0.000 1.043 222 T CA -0.470 61.586 62.100 -0.074 0.000 1.003 222 T CB 1.983 70.823 68.868 -0.046 0.000 1.084 222 T HN 0.038 nan 8.240 nan 0.000 0.483 223 S N 0.656 116.296 115.700 -0.101 0.000 2.383 223 S HA -0.166 4.311 4.470 0.012 0.000 0.229 223 S C 2.518 177.044 174.600 -0.123 0.000 1.030 223 S CA 1.632 59.762 58.200 -0.117 0.000 1.002 223 S CB -1.469 61.698 63.200 -0.056 0.000 0.829 223 S HN 1.141 nan 8.310 nan 0.000 0.467 224 Q N 1.698 121.442 119.800 -0.094 0.000 2.096 224 Q HA 0.105 4.453 4.340 0.012 0.000 0.204 224 Q C 2.324 178.255 176.000 -0.115 0.000 0.982 224 Q CA 1.842 57.594 55.803 -0.084 0.000 0.850 224 Q CB -1.284 27.418 28.738 -0.061 0.000 0.901 224 Q HN 0.774 nan 8.270 nan 0.000 0.422 225 L N -0.575 120.561 121.223 -0.145 0.000 2.109 225 L HA -0.083 4.264 4.340 0.012 0.000 0.207 225 L C 2.875 179.588 176.870 -0.262 0.000 1.086 225 L CA 1.142 55.875 54.840 -0.179 0.000 0.760 225 L CB -0.260 41.687 42.059 -0.186 0.000 0.910 225 L HN 0.367 nan 8.230 nan 0.000 0.437 226 R N 0.168 120.477 120.500 -0.319 0.000 2.148 226 R HA -0.107 4.240 4.340 0.012 0.000 0.223 226 R C 2.385 178.512 176.300 -0.289 0.000 1.088 226 R CA 1.218 57.064 56.100 -0.423 0.000 0.985 226 R CB -0.867 29.137 30.300 -0.493 0.000 0.880 226 R HN 0.570 nan 8.270 nan 0.000 0.451 227 N N 2.015 120.603 118.700 -0.186 0.000 2.149 227 N HA -0.192 4.556 4.740 0.012 0.000 0.188 227 N C 1.414 176.861 175.510 -0.106 0.000 1.019 227 N CA 1.816 54.795 53.050 -0.118 0.000 0.857 227 N CB -0.518 37.921 38.487 -0.080 0.000 0.997 227 N HN 0.284 nan 8.380 nan 0.000 0.426 228 D N -1.006 119.321 120.400 -0.123 0.000 2.234 228 D HA -0.019 4.629 4.640 0.012 0.000 0.205 228 D C 1.447 177.687 176.300 -0.101 0.000 0.962 228 D CA 0.747 54.696 54.000 -0.085 0.000 0.855 228 D CB 0.257 41.013 40.800 -0.074 0.000 0.951 228 D HN 0.574 nan 8.370 nan 0.000 0.500 229 K N -0.599 119.655 120.400 -0.243 0.000 3.216 229 K HA 0.122 4.450 4.320 0.012 0.000 0.207 229 K C -0.459 175.904 176.600 -0.394 0.000 1.115 229 K CA -0.009 56.028 56.287 -0.416 0.000 1.370 229 K CB 0.678 32.748 32.500 -0.715 0.000 1.892 229 K HN 0.005 nan 8.250 nan 0.000 0.473 230 Y N -1.534 118.468 120.300 -0.498 0.000 2.552 230 Y HA 0.459 5.016 4.550 0.011 0.000 0.337 230 Y C -0.525 175.201 175.900 -0.290 0.000 1.094 230 Y CA -1.059 56.834 58.100 -0.345 0.000 1.028 230 Y CB 0.941 39.186 38.460 -0.359 0.000 1.321 230 Y HN 0.179 nan 8.280 nan 0.000 0.456 231 N N 1.168 119.906 118.700 0.063 0.000 2.210 231 N HA 0.083 4.830 4.740 0.012 0.000 0.203 231 N C -1.054 174.618 175.510 0.270 0.000 1.175 231 N CA 0.248 53.344 53.050 0.077 0.000 0.894 231 N CB 0.568 39.065 38.487 0.017 0.000 1.041 231 N HN 0.892 nan 8.380 nan 0.000 0.506 232 N N -0.957 117.935 118.700 0.320 0.000 2.934 232 N HA 0.173 4.921 4.740 0.012 0.000 0.253 232 N C 0.318 176.030 175.510 0.337 0.000 1.466 232 N CA -0.717 52.509 53.050 0.293 0.000 0.858 232 N CB 0.714 39.287 38.487 0.144 0.000 1.459 232 N HN -0.275 nan 8.380 nan 0.000 0.532 233 I N 0.227 120.876 120.570 0.133 0.000 2.286 233 I HA -0.151 4.026 4.170 0.012 0.000 0.248 233 I C 1.522 177.732 176.117 0.154 0.000 1.115 233 I CA 1.628 62.978 61.300 0.084 0.000 1.392 233 I CB -0.479 37.373 38.000 -0.246 0.000 1.065 233 I HN 0.643 nan 8.210 nan 0.000 0.418 234 S N 0.382 116.137 115.700 0.092 0.000 2.353 234 S HA -0.236 4.241 4.470 0.012 0.000 0.222 234 S C 1.864 176.528 174.600 0.107 0.000 1.035 234 S CA 1.807 60.053 58.200 0.077 0.000 1.025 234 S CB -0.479 62.750 63.200 0.048 0.000 0.902 234 S HN 0.567 nan 8.310 nan 0.000 0.440 235 E N -0.189 120.091 120.200 0.134 0.000 2.110 235 E HA -0.193 4.165 4.350 0.012 0.000 0.193 235 E C 1.896 178.597 176.600 0.169 0.000 0.988 235 E CA 1.249 57.738 56.400 0.148 0.000 0.804 235 E CB -0.274 29.519 29.700 0.155 0.000 0.745 235 E HN 0.675 nan 8.360 nan 0.000 0.458 236 Y N 1.858 122.149 120.300 -0.015 0.000 2.145 236 Y HA -0.208 4.351 4.550 0.014 0.000 0.286 236 Y C 2.163 178.110 175.900 0.078 0.000 1.145 236 Y CA 1.665 59.611 58.100 -0.257 0.000 1.148 236 Y CB -0.037 38.140 38.460 -0.472 0.000 0.981 236 Y HN -0.186 nan 8.280 nan 0.000 0.507 237 R N 0.107 120.611 120.500 0.008 0.000 2.096 237 R HA -0.156 4.191 4.340 0.012 0.000 0.235 237 R C 1.920 178.222 176.300 0.003 0.000 1.127 237 R CA 1.417 57.492 56.100 -0.040 0.000 0.968 237 R CB -0.340 30.013 30.300 0.088 0.000 0.861 237 R HN 0.406 nan 8.270 nan 0.000 0.440 238 N N 0.043 118.779 118.700 0.059 0.000 2.106 238 N HA -0.201 4.547 4.740 0.012 0.000 0.188 238 N C 1.289 176.892 175.510 0.155 0.000 1.029 238 N CA 1.043 54.149 53.050 0.092 0.000 0.848 238 N CB -0.490 38.041 38.487 0.073 0.000 1.007 238 N HN 0.328 nan 8.380 nan 0.000 0.423 239 W N 1.931 123.191 121.300 -0.068 0.000 2.342 239 W HA -0.049 4.619 4.660 0.014 0.000 0.297 239 W C 1.674 178.115 176.519 -0.130 0.000 1.213 239 W CA 0.920 58.224 57.345 -0.069 0.000 1.251 239 W CB -0.104 29.332 29.460 -0.039 0.000 1.136 239 W HN -0.082 nan 8.180 nan 0.000 0.526 240 I N -0.201 120.262 120.570 -0.180 0.000 2.286 240 I HA -0.267 3.910 4.170 0.012 0.000 0.245 240 I C 2.220 178.210 176.117 -0.211 0.000 1.104 240 I CA 1.487 62.566 61.300 -0.369 0.000 1.397 240 I CB -1.755 36.020 38.000 -0.374 0.000 1.072 240 I HN 0.090 nan 8.210 nan 0.000 0.417 241 Y N 2.433 122.626 120.300 -0.179 0.000 2.165 241 Y HA -0.332 4.226 4.550 0.012 0.000 0.286 241 Y C 2.702 178.523 175.900 -0.132 0.000 1.155 241 Y CA 3.056 61.083 58.100 -0.122 0.000 1.164 241 Y CB -0.386 38.031 38.460 -0.070 0.000 0.978 241 Y HN 0.154 nan 8.280 nan 0.000 0.513 242 R N 0.540 121.012 120.500 -0.046 0.000 2.313 242 R HA 0.383 4.731 4.340 0.012 0.000 0.199 242 R C 1.630 177.794 176.300 -0.228 0.000 0.958 242 R CA 1.059 57.090 56.100 -0.115 0.000 1.047 242 R CB -1.342 28.968 30.300 0.016 0.000 0.955 242 R HN 0.881 nan 8.270 nan 0.000 0.481 243 G N -0.381 108.223 108.800 -0.327 0.000 2.148 243 G HA2 -0.168 3.799 3.960 0.012 0.000 0.157 243 G HA3 -0.168 3.799 3.960 0.012 0.000 0.157 243 G C 0.241 174.850 174.900 -0.485 0.000 1.012 243 G CA -0.043 44.851 45.100 -0.342 0.000 0.677 243 G HN 0.811 nan 8.290 nan 0.000 0.506 244 R N 0.000 119.995 120.500 -0.841 0.000 2.786 244 R HA 0.000 4.347 4.340 0.012 0.000 0.208 244 R CA 0.000 55.173 56.100 -1.545 0.000 0.921 244 R CB 0.000 29.590 30.300 -1.183 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535