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 1b94_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 0.000 174.508 174.600 -0.153 0.000 1.055 2 S CA 0.000 58.225 58.200 0.042 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 L N 1.525 122.530 121.223 -0.364 0.000 1.994 3 L HA 0.178 4.537 4.340 0.031 0.000 0.208 3 L C 2.649 179.350 176.870 -0.281 0.000 1.071 3 L CA 2.268 56.716 54.840 -0.654 0.000 0.745 3 L CB -0.896 40.928 42.059 -0.392 0.000 0.892 3 L HN 0.862 nan 8.230 nan 0.000 0.431 4 R N -0.391 119.994 120.500 -0.191 0.000 2.097 4 R HA -0.217 4.142 4.340 0.031 0.000 0.236 4 R C 2.539 178.669 176.300 -0.282 0.000 1.135 4 R CA 2.310 58.174 56.100 -0.393 0.000 0.934 4 R CB -0.576 29.414 30.300 -0.517 0.000 0.846 4 R HN 0.728 nan 8.270 nan 0.000 0.431 5 S N 0.408 115.996 115.700 -0.187 0.000 2.359 5 S HA -0.175 4.313 4.470 0.031 0.000 0.224 5 S C 1.550 176.091 174.600 -0.097 0.000 1.035 5 S CA 1.713 59.833 58.200 -0.133 0.000 1.018 5 S CB -0.419 62.731 63.200 -0.084 0.000 0.876 5 S HN 0.337 nan 8.310 nan 0.000 0.448 6 D N 1.262 121.622 120.400 -0.067 0.000 2.144 6 D HA -0.012 4.647 4.640 0.031 0.000 0.199 6 D C 1.896 178.172 176.300 -0.039 0.000 0.984 6 D CA 0.947 54.938 54.000 -0.013 0.000 0.834 6 D CB -0.551 40.298 40.800 0.082 0.000 0.955 6 D HN 0.382 nan 8.370 nan 0.000 0.465 7 L N 0.562 121.730 121.223 -0.091 0.000 1.994 7 L HA -0.097 4.262 4.340 0.031 0.000 0.208 7 L C 2.066 178.890 176.870 -0.075 0.000 1.071 7 L CA 1.339 56.129 54.840 -0.083 0.000 0.745 7 L CB -0.751 41.246 42.059 -0.102 0.000 0.892 7 L HN -0.042 nan 8.230 nan 0.000 0.431 8 I N 0.062 120.565 120.570 -0.112 0.000 2.394 8 I HA -0.228 3.961 4.170 0.031 0.000 0.251 8 I C 2.036 178.145 176.117 -0.013 0.000 1.136 8 I CA 1.210 62.466 61.300 -0.074 0.000 1.425 8 I CB -0.691 37.241 38.000 -0.114 0.000 1.079 8 I HN 0.373 nan 8.210 nan 0.000 0.425 9 N N 1.160 119.840 118.700 -0.034 0.000 2.120 9 N HA -0.098 4.660 4.740 0.031 0.000 0.188 9 N C 1.918 177.466 175.510 0.064 0.000 1.024 9 N CA 1.679 54.726 53.050 -0.004 0.000 0.852 9 N CB -0.652 37.822 38.487 -0.022 0.000 1.003 9 N HN 0.485 nan 8.380 nan 0.000 0.424 10 A N 1.127 123.972 122.820 0.042 0.000 1.898 10 A HA -0.013 4.326 4.320 0.031 0.000 0.216 10 A C 2.358 179.986 177.584 0.074 0.000 1.181 10 A CA 0.831 52.898 52.037 0.051 0.000 0.620 10 A CB -0.720 18.292 19.000 0.020 0.000 0.819 10 A HN 0.197 nan 8.150 nan 0.000 0.442 11 L N -2.254 119.009 121.223 0.066 0.000 2.017 11 L HA -0.217 4.142 4.340 0.031 0.000 0.208 11 L C 2.609 179.584 176.870 0.176 0.000 1.073 11 L CA 1.991 56.892 54.840 0.102 0.000 0.745 11 L CB -0.792 41.292 42.059 0.043 0.000 0.894 11 L HN 0.544 nan 8.230 nan 0.000 0.432 12 Y N 1.007 121.327 120.300 0.032 0.000 2.145 12 Y HA -0.331 4.238 4.550 0.032 0.000 0.286 12 Y C 2.381 178.328 175.900 0.078 0.000 1.145 12 Y CA 2.044 60.173 58.100 0.048 0.000 1.148 12 Y CB -0.218 38.259 38.460 0.028 0.000 0.981 12 Y HN 0.232 nan 8.280 nan 0.000 0.507 13 D N -0.167 120.406 120.400 0.288 0.000 2.092 13 D HA -0.227 4.432 4.640 0.031 0.000 0.193 13 D C 2.076 178.484 176.300 0.179 0.000 0.994 13 D CA 1.727 55.848 54.000 0.202 0.000 0.828 13 D CB -0.221 40.670 40.800 0.153 0.000 0.963 13 D HN 0.415 nan 8.370 nan 0.000 0.450 14 E N -0.041 120.284 120.200 0.209 0.000 2.085 14 E HA -0.213 4.156 4.350 0.031 0.000 0.194 14 E C 1.775 178.671 176.600 0.494 0.000 0.994 14 E CA 1.306 57.892 56.400 0.311 0.000 0.801 14 E CB -0.368 29.397 29.700 0.109 0.000 0.743 14 E HN 0.229 nan 8.360 nan 0.000 0.453 15 N N 0.128 119.066 118.700 0.397 0.000 2.025 15 N HA -0.217 4.541 4.740 0.031 0.000 0.194 15 N C 1.718 177.299 175.510 0.119 0.000 1.044 15 N CA 1.985 55.191 53.050 0.261 0.000 0.851 15 N CB -0.153 38.378 38.487 0.073 0.000 1.036 15 N HN 0.230 nan 8.380 nan 0.000 0.422 16 Q N -0.652 119.161 119.800 0.021 0.000 2.152 16 Q HA -0.153 4.206 4.340 0.031 0.000 0.206 16 Q C 1.541 177.541 176.000 -0.000 0.000 0.985 16 Q CA 1.432 57.223 55.803 -0.019 0.000 0.863 16 Q CB -0.059 28.657 28.738 -0.036 0.000 0.904 16 Q HN 0.346 nan 8.270 nan 0.000 0.422 17 K N -1.291 119.116 120.400 0.011 0.000 2.361 17 K HA 0.078 4.417 4.320 0.031 0.000 0.194 17 K C -0.548 175.822 176.600 -0.385 0.000 1.032 17 K CA 0.254 56.420 56.287 -0.202 0.000 1.048 17 K CB 0.635 32.955 32.500 -0.301 0.000 0.842 17 K HN 0.033 nan 8.250 nan 0.000 0.526 18 Y N -0.265 120.144 120.300 0.182 0.000 2.512 18 Y HA 0.355 4.924 4.550 0.031 0.000 0.348 18 Y C -0.928 175.063 175.900 0.151 0.000 0.990 18 Y CA -1.550 56.673 58.100 0.205 0.000 1.033 18 Y CB 1.848 40.510 38.460 0.337 0.000 1.259 18 Y HN -0.201 nan 8.280 nan 0.000 0.461 19 D N 1.621 122.183 120.400 0.271 0.000 2.505 19 D HA 0.337 4.996 4.640 0.031 0.000 0.250 19 D C -0.833 175.569 176.300 0.170 0.000 1.164 19 D CA -0.345 53.766 54.000 0.186 0.000 0.870 19 D CB 2.219 43.097 40.800 0.130 0.000 1.160 19 D HN 0.180 nan 8.370 nan 0.000 0.549 20 V N 1.628 121.613 119.914 0.118 0.000 2.673 20 V HA 0.052 4.191 4.120 0.031 0.000 0.303 20 V C 1.507 177.662 176.094 0.102 0.000 1.046 20 V CA 0.003 62.349 62.300 0.076 0.000 1.126 20 V CB 0.864 32.650 31.823 -0.062 0.000 0.934 20 V HN 0.923 nan 8.190 nan 0.000 0.487 21 C N 1.388 120.711 119.300 0.039 0.000 4.015 21 C HA 0.755 5.234 4.460 0.031 0.000 0.323 21 C C 0.558 175.534 174.990 -0.023 0.000 1.724 21 C CA 0.006 59.015 59.018 -0.015 0.000 1.828 21 C CB -0.684 27.016 27.740 -0.067 0.000 3.083 21 C HN 1.274 nan 8.230 nan 0.000 0.640 22 G N 1.262 110.067 108.800 0.008 0.000 2.338 22 G HA2 0.487 4.466 3.960 0.031 0.000 0.295 22 G HA3 0.487 4.466 3.960 0.031 0.000 0.295 22 G C -1.426 173.508 174.900 0.057 0.000 1.461 22 G CA -0.270 44.852 45.100 0.037 0.000 0.817 22 G HN 0.982 nan 8.290 nan 0.000 0.556 23 I N -0.929 119.702 120.570 0.102 0.000 2.385 23 I HA 0.837 5.025 4.170 0.031 0.000 0.294 23 I C -0.231 175.988 176.117 0.171 0.000 0.988 23 I CA -0.992 60.366 61.300 0.097 0.000 1.265 23 I CB 1.716 39.745 38.000 0.048 0.000 1.388 23 I HN 0.568 nan 8.210 nan 0.000 0.480 24 I N 5.136 125.778 120.570 0.119 0.000 2.603 24 I HA 0.511 4.700 4.170 0.031 0.000 0.300 24 I C 0.334 176.523 176.117 0.120 0.000 1.017 24 I CA -0.290 61.092 61.300 0.137 0.000 1.098 24 I CB 1.982 40.032 38.000 0.083 0.000 1.279 24 I HN 0.956 nan 8.210 nan 0.000 0.437 25 S N 5.096 120.888 115.700 0.154 0.000 2.730 25 S HA 0.569 5.058 4.470 0.031 0.000 0.284 25 S C 0.902 175.544 174.600 0.070 0.000 1.153 25 S CA -0.149 58.118 58.200 0.111 0.000 0.995 25 S CB 1.605 64.902 63.200 0.162 0.000 1.058 25 S HN 0.793 nan 8.310 nan 0.000 0.552 26 A N 0.110 122.959 122.820 0.049 0.000 2.014 26 A HA 0.053 4.391 4.320 0.031 0.000 0.218 26 A C 1.712 179.317 177.584 0.035 0.000 1.163 26 A CA 1.112 53.170 52.037 0.034 0.000 0.652 26 A CB -0.915 18.099 19.000 0.023 0.000 0.808 26 A HN 0.827 nan 8.150 nan 0.000 0.449 27 E N -1.177 119.049 120.200 0.044 0.000 2.418 27 E HA 0.243 4.612 4.350 0.031 0.000 0.197 27 E C 1.297 177.920 176.600 0.038 0.000 1.026 27 E CA 0.829 57.252 56.400 0.039 0.000 0.862 27 E CB -0.178 29.549 29.700 0.045 0.000 0.799 27 E HN 0.754 nan 8.360 nan 0.000 0.518 28 G N 0.566 109.394 108.800 0.048 0.000 2.159 28 G HA2 -0.318 3.661 3.960 0.031 0.000 0.227 28 G HA3 -0.318 3.661 3.960 0.031 0.000 0.227 28 G C 0.225 175.147 174.900 0.036 0.000 0.986 28 G CA 0.069 45.193 45.100 0.040 0.000 0.651 28 G HN 0.229 nan 8.290 nan 0.000 0.523 29 K N 0.380 120.810 120.400 0.050 0.000 2.205 29 K HA 0.675 5.014 4.320 0.031 0.000 0.279 29 K C 0.089 176.677 176.600 -0.021 0.000 1.027 29 K CA -0.570 55.703 56.287 -0.025 0.000 0.932 29 K CB 0.407 32.873 32.500 -0.057 0.000 1.032 29 K HN 0.225 nan 8.250 nan 0.000 0.466 30 I N 4.408 124.913 120.570 -0.109 0.000 2.404 30 I HA 0.222 4.411 4.170 0.031 0.000 0.293 30 I C -1.046 174.978 176.117 -0.154 0.000 0.992 30 I CA -0.931 60.365 61.300 -0.006 0.000 1.149 30 I CB 1.054 39.090 38.000 0.060 0.000 1.315 30 I HN 0.496 nan 8.210 nan 0.000 0.446 31 Y N 6.348 126.692 120.300 0.074 0.000 2.331 31 Y HA 0.436 5.006 4.550 0.034 0.000 0.338 31 Y C -2.260 173.681 175.900 0.067 0.000 0.976 31 Y CA -2.857 55.285 58.100 0.071 0.000 1.137 31 Y CB 0.708 39.186 38.460 0.030 0.000 1.172 31 Y HN 0.356 nan 8.280 nan 0.000 0.478 32 P HA 0.086 nan 4.420 nan 0.000 0.271 32 P C -0.518 176.829 177.300 0.078 0.000 1.233 32 P CA -0.192 62.980 63.100 0.119 0.000 0.789 32 P CB 0.766 32.556 31.700 0.149 0.000 0.951 33 L N 0.578 121.816 121.223 0.025 0.000 2.399 33 L HA 0.525 4.884 4.340 0.031 0.000 0.266 33 L C 1.349 178.212 176.870 -0.010 0.000 1.114 33 L CA -0.488 54.349 54.840 -0.005 0.000 0.804 33 L CB 0.413 42.455 42.059 -0.028 0.000 1.146 33 L HN 0.421 nan 8.230 nan 0.000 0.451 34 G N -0.337 108.445 108.800 -0.029 0.000 2.528 34 G HA2 0.333 4.311 3.960 0.031 0.000 0.289 34 G HA3 0.333 4.311 3.960 0.031 0.000 0.289 34 G C 0.561 175.433 174.900 -0.047 0.000 1.192 34 G CA -0.061 45.021 45.100 -0.030 0.000 0.921 34 G HN 0.718 nan 8.290 nan 0.000 0.512 35 S N -1.004 114.676 115.700 -0.034 0.000 2.540 35 S HA 0.100 4.589 4.470 0.031 0.000 0.218 35 S C 0.391 174.982 174.600 -0.016 0.000 0.977 35 S CA 0.008 58.194 58.200 -0.024 0.000 0.918 35 S CB -0.118 63.082 63.200 -0.001 0.000 0.806 35 S HN 0.689 nan 8.310 nan 0.000 0.496 36 D N 1.237 121.618 120.400 -0.031 0.000 2.387 36 D HA 0.173 4.832 4.640 0.031 0.000 0.251 36 D C 0.538 176.856 176.300 0.030 0.000 1.141 36 D CA -0.347 53.652 54.000 -0.003 0.000 0.987 36 D CB 0.438 41.228 40.800 -0.017 0.000 1.116 36 D HN -0.018 nan 8.370 nan 0.000 0.491 37 T N -0.430 114.203 114.554 0.131 0.000 2.915 37 T HA -0.134 4.234 4.350 0.031 0.000 0.269 37 T C 1.658 176.391 174.700 0.056 0.000 1.071 37 T CA 1.008 63.220 62.100 0.186 0.000 1.132 37 T CB -0.085 68.960 68.868 0.295 0.000 0.878 37 T HN 0.459 nan 8.240 nan 0.000 0.479 38 K N 0.823 121.240 120.400 0.028 0.000 2.063 38 K HA -0.105 4.233 4.320 0.031 0.000 0.208 38 K C 2.113 178.683 176.600 -0.051 0.000 1.048 38 K CA 1.125 57.414 56.287 0.002 0.000 0.928 38 K CB -0.223 32.279 32.500 0.003 0.000 0.713 38 K HN 0.171 nan 8.250 nan 0.000 0.442 39 V N 1.196 121.056 119.914 -0.089 0.000 2.323 39 V HA -0.216 3.922 4.120 0.031 0.000 0.244 39 V C 2.238 178.166 176.094 -0.276 0.000 1.041 39 V CA 1.433 63.643 62.300 -0.151 0.000 1.025 39 V CB -0.296 31.442 31.823 -0.143 0.000 0.656 39 V HN 0.267 nan 8.190 nan 0.000 0.451 40 L N 0.030 121.029 121.223 -0.374 0.000 2.141 40 L HA -0.126 4.233 4.340 0.031 0.000 0.209 40 L C 2.731 179.232 176.870 -0.616 0.000 1.094 40 L CA 1.663 56.054 54.840 -0.748 0.000 0.763 40 L CB -0.574 40.895 42.059 -0.982 0.000 0.908 40 L HN 0.388 nan 8.230 nan 0.000 0.437 41 S N -0.797 114.798 115.700 -0.175 0.000 2.365 41 S HA -0.245 4.243 4.470 0.031 0.000 0.225 41 S C 2.053 176.617 174.600 -0.060 0.000 1.039 41 S CA 2.273 60.475 58.200 0.004 0.000 1.033 41 S CB -0.294 62.956 63.200 0.082 0.000 0.887 41 S HN 0.464 nan 8.310 nan 0.000 0.447 42 T N 2.772 117.260 114.554 -0.110 0.000 2.708 42 T HA -0.038 4.331 4.350 0.031 0.000 0.266 42 T C 1.787 176.403 174.700 -0.141 0.000 1.037 42 T CA 1.488 63.534 62.100 -0.091 0.000 1.146 42 T CB -0.350 68.464 68.868 -0.089 0.000 0.865 42 T HN 0.297 nan 8.240 nan 0.000 0.435 43 I N 0.899 121.287 120.570 -0.303 0.000 2.179 43 I HA -0.071 4.118 4.170 0.031 0.000 0.242 43 I C 2.076 178.018 176.117 -0.290 0.000 1.088 43 I CA 1.124 62.216 61.300 -0.347 0.000 1.357 43 I CB -1.479 36.181 38.000 -0.567 0.000 1.051 43 I HN 0.176 nan 8.210 nan 0.000 0.409 44 F N 1.326 121.096 119.950 -0.299 0.000 2.171 44 F HA -0.121 4.425 4.527 0.032 0.000 0.300 44 F C 2.562 178.264 175.800 -0.163 0.000 1.090 44 F CA 0.736 58.452 58.000 -0.472 0.000 1.293 44 F CB -1.043 37.396 39.000 -0.935 0.000 1.013 44 F HN 0.195 nan 8.300 nan 0.000 0.486 45 E N 0.457 120.735 120.200 0.131 0.000 2.031 45 E HA -0.195 4.174 4.350 0.031 0.000 0.193 45 E C 2.425 179.154 176.600 0.216 0.000 0.994 45 E CA 1.294 57.820 56.400 0.211 0.000 0.800 45 E CB -0.649 29.146 29.700 0.159 0.000 0.752 45 E HN 0.388 nan 8.360 nan 0.000 0.447 46 L N 0.027 121.332 121.223 0.137 0.000 2.083 46 L HA -0.170 4.189 4.340 0.031 0.000 0.209 46 L C 2.507 179.466 176.870 0.148 0.000 1.083 46 L CA 0.875 55.789 54.840 0.124 0.000 0.752 46 L CB -0.441 41.657 42.059 0.065 0.000 0.899 46 L HN 0.064 nan 8.230 nan 0.000 0.433 47 F N 0.487 120.441 119.950 0.006 0.000 2.171 47 F HA -0.194 4.350 4.527 0.029 0.000 0.300 47 F C 2.509 178.330 175.800 0.034 0.000 1.090 47 F CA 1.589 59.594 58.000 0.008 0.000 1.293 47 F CB -0.049 38.960 39.000 0.014 0.000 1.013 47 F HN -0.071 nan 8.300 nan 0.000 0.486 48 S N 0.028 115.824 115.700 0.160 0.000 2.446 48 S HA -0.032 4.456 4.470 0.031 0.000 0.225 48 S C 1.867 176.416 174.600 -0.084 0.000 1.016 48 S CA 0.331 58.570 58.200 0.065 0.000 0.943 48 S CB -0.174 63.151 63.200 0.209 0.000 0.786 48 S HN 0.343 nan 8.310 nan 0.000 0.508 49 R N 1.627 122.130 120.500 0.005 0.000 2.115 49 R HA -0.129 4.230 4.340 0.031 0.000 0.239 49 R C -0.549 175.697 176.300 -0.091 0.000 1.133 49 R CA 1.992 58.090 56.100 -0.003 0.000 0.935 49 R CB -1.867 28.556 30.300 0.205 0.000 0.853 49 R HN 0.396 nan 8.270 nan 0.000 0.433 50 P HA -0.144 nan 4.420 nan 0.000 0.218 50 P C 1.323 178.549 177.300 -0.124 0.000 1.149 50 P CA 1.491 64.533 63.100 -0.097 0.000 0.817 50 P CB -0.087 31.539 31.700 -0.124 0.000 0.785 51 I N -0.476 119.997 120.570 -0.161 0.000 2.163 51 I HA -0.201 3.988 4.170 0.031 0.000 0.240 51 I C 2.738 178.779 176.117 -0.127 0.000 1.081 51 I CA 1.189 62.407 61.300 -0.136 0.000 1.353 51 I CB -0.732 37.186 38.000 -0.137 0.000 1.054 51 I HN -0.206 nan 8.210 nan 0.000 0.407 52 I N 1.134 121.582 120.570 -0.202 0.000 2.151 52 I HA -0.363 3.826 4.170 0.031 0.000 0.243 52 I C 2.417 178.438 176.117 -0.160 0.000 1.080 52 I CA 2.074 63.224 61.300 -0.249 0.000 1.339 52 I CB -0.599 37.063 38.000 -0.563 0.000 1.039 52 I HN 0.356 nan 8.210 nan 0.000 0.409 53 N N 1.096 119.717 118.700 -0.132 0.000 2.120 53 N HA -0.247 4.512 4.740 0.031 0.000 0.188 53 N C 1.871 177.368 175.510 -0.021 0.000 1.024 53 N CA 1.522 54.543 53.050 -0.048 0.000 0.852 53 N CB -0.132 38.343 38.487 -0.019 0.000 1.003 53 N HN 0.175 nan 8.380 nan 0.000 0.424 54 K N 0.144 120.525 120.400 -0.032 0.000 2.009 54 K HA -0.117 4.222 4.320 0.031 0.000 0.210 54 K C 1.693 178.307 176.600 0.025 0.000 1.049 54 K CA 1.355 57.637 56.287 -0.009 0.000 0.929 54 K CB -0.147 32.340 32.500 -0.022 0.000 0.714 54 K HN 0.202 nan 8.250 nan 0.000 0.440 55 I N 1.354 121.938 120.570 0.023 0.000 2.315 55 I HA -0.181 4.008 4.170 0.031 0.000 0.248 55 I C 2.587 178.792 176.117 0.147 0.000 1.117 55 I CA 1.289 62.638 61.300 0.082 0.000 1.404 55 I CB -1.622 36.398 38.000 0.033 0.000 1.071 55 I HN 0.217 nan 8.210 nan 0.000 0.419 56 A N 0.408 123.272 122.820 0.074 0.000 1.902 56 A HA -0.232 4.107 4.320 0.031 0.000 0.217 56 A C 2.377 180.073 177.584 0.187 0.000 1.181 56 A CA 1.702 53.804 52.037 0.109 0.000 0.623 56 A CB -0.683 18.342 19.000 0.042 0.000 0.818 56 A HN 0.471 nan 8.150 nan 0.000 0.443 57 E N -0.125 120.138 120.200 0.105 0.000 2.153 57 E HA -0.218 4.151 4.350 0.031 0.000 0.194 57 E C 2.041 178.682 176.600 0.069 0.000 0.988 57 E CA 1.334 57.776 56.400 0.070 0.000 0.811 57 E CB -0.092 29.626 29.700 0.031 0.000 0.746 57 E HN 0.651 nan 8.360 nan 0.000 0.466 58 K N -0.074 120.378 120.400 0.087 0.000 2.288 58 K HA -0.143 4.196 4.320 0.031 0.000 0.201 58 K C 1.015 177.551 176.600 -0.106 0.000 1.048 58 K CA 1.057 57.345 56.287 0.001 0.000 0.956 58 K CB -0.041 32.464 32.500 0.008 0.000 0.746 58 K HN 0.319 nan 8.250 nan 0.000 0.461 59 H N -0.373 118.759 119.070 0.104 0.000 2.529 59 H HA 0.106 4.681 4.556 0.032 0.000 0.277 59 H C 0.538 175.919 175.328 0.087 0.000 1.004 59 H CA 0.572 56.714 56.048 0.157 0.000 1.167 59 H CB 0.760 30.700 29.762 0.298 0.000 1.445 59 H HN 0.533 nan 8.280 nan 0.000 0.554 60 G N 1.112 109.965 108.800 0.088 0.000 2.198 60 G HA2 -0.306 3.672 3.960 0.031 0.000 0.260 60 G HA3 -0.306 3.672 3.960 0.031 0.000 0.260 60 G C -0.491 174.337 174.900 -0.121 0.000 1.025 60 G CA 0.036 45.112 45.100 -0.039 0.000 0.769 60 G HN 0.366 nan 8.290 nan 0.000 0.507 61 Y N -0.656 119.628 120.300 -0.027 0.000 2.334 61 Y HA 0.624 5.194 4.550 0.033 0.000 0.328 61 Y C 1.330 177.142 175.900 -0.146 0.000 1.130 61 Y CA -0.921 57.126 58.100 -0.088 0.000 1.163 61 Y CB 0.918 39.354 38.460 -0.040 0.000 1.207 61 Y HN 0.174 nan 8.280 nan 0.000 0.471 62 I N 3.181 123.662 120.570 -0.149 0.000 2.519 62 I HA 0.225 4.414 4.170 0.031 0.000 0.287 62 I C -0.670 175.397 176.117 -0.084 0.000 1.047 62 I CA -0.568 60.593 61.300 -0.232 0.000 1.381 62 I CB 0.689 38.298 38.000 -0.651 0.000 1.417 62 I HN 0.170 nan 8.210 nan 0.000 0.540 63 V N 5.812 125.730 119.914 0.007 0.000 2.417 63 V HA 0.340 4.479 4.120 0.031 0.000 0.291 63 V C -0.209 175.972 176.094 0.146 0.000 1.024 63 V CA -0.556 61.806 62.300 0.104 0.000 0.861 63 V CB 1.415 33.312 31.823 0.124 0.000 0.985 63 V HN 0.704 nan 8.190 nan 0.000 0.436 64 E N 3.590 123.916 120.200 0.210 0.000 2.210 64 E HA 0.510 4.879 4.350 0.031 0.000 0.266 64 E C -1.002 175.690 176.600 0.154 0.000 0.883 64 E CA -0.640 55.884 56.400 0.207 0.000 0.761 64 E CB 2.638 32.527 29.700 0.316 0.000 1.156 64 E HN 0.686 nan 8.360 nan 0.000 0.412 65 E N 2.469 122.712 120.200 0.073 0.000 2.227 65 E HA 0.355 4.724 4.350 0.031 0.000 0.268 65 E C -2.329 174.256 176.600 -0.025 0.000 0.990 65 E CA -2.194 54.175 56.400 -0.051 0.000 0.856 65 E CB 0.865 30.502 29.700 -0.104 0.000 1.159 65 E HN 0.220 nan 8.360 nan 0.000 0.401 66 P HA -0.001 nan 4.420 nan 0.000 0.267 66 P C -0.171 177.104 177.300 -0.042 0.000 1.200 66 P CA 0.209 63.298 63.100 -0.018 0.000 0.772 66 P CB 0.689 32.383 31.700 -0.010 0.000 0.855 67 K N 0.360 120.729 120.400 -0.051 0.000 2.284 67 K HA 0.042 4.381 4.320 0.031 0.000 0.198 67 K C 0.463 176.992 176.600 -0.118 0.000 1.048 67 K CA 0.693 56.939 56.287 -0.068 0.000 0.987 67 K CB 0.302 32.770 32.500 -0.054 0.000 0.800 67 K HN 0.542 nan 8.250 nan 0.000 0.486 68 Q N 0.293 119.963 119.800 -0.217 0.000 2.345 68 Q HA 0.248 4.607 4.340 0.031 0.000 0.268 68 Q C -1.030 174.825 176.000 -0.241 0.000 1.054 68 Q CA -0.601 55.029 55.803 -0.289 0.000 0.835 68 Q CB 2.290 30.709 28.738 -0.532 0.000 1.339 68 Q HN 0.010 nan 8.270 nan 0.000 0.447 69 Q N 0.990 120.703 119.800 -0.144 0.000 2.417 69 Q HA 0.109 4.467 4.340 0.031 0.000 0.241 69 Q C -0.311 175.670 176.000 -0.033 0.000 1.008 69 Q CA 0.007 55.772 55.803 -0.063 0.000 0.901 69 Q CB 0.359 29.075 28.738 -0.036 0.000 1.259 69 Q HN 0.586 nan 8.270 nan 0.000 0.489 70 N N -0.317 118.419 118.700 0.059 0.000 2.967 70 N HA -0.162 4.597 4.740 0.031 0.000 0.241 70 N C -1.564 174.143 175.510 0.328 0.000 0.983 70 N CA 0.878 54.016 53.050 0.148 0.000 0.918 70 N CB -1.378 37.184 38.487 0.126 0.000 1.109 70 N HN 0.557 nan 8.380 nan 0.000 0.567 71 H N -0.920 118.201 119.070 0.083 0.000 2.572 71 H HA 0.339 4.912 4.556 0.028 0.000 0.359 71 H C -0.766 174.649 175.328 0.145 0.000 1.134 71 H CA -0.779 55.340 56.048 0.118 0.000 1.187 71 H CB 1.550 31.351 29.762 0.066 0.000 1.597 71 H HN 0.126 nan 8.280 nan 0.000 0.524 72 Y N 4.850 125.208 120.300 0.097 0.000 2.376 72 Y HA 0.354 4.918 4.550 0.024 0.000 0.325 72 Y C -2.786 173.060 175.900 -0.090 0.000 1.199 72 Y CA -2.158 55.923 58.100 -0.033 0.000 1.206 72 Y CB 1.369 39.747 38.460 -0.138 0.000 1.229 72 Y HN 0.415 nan 8.280 nan 0.000 0.480 73 P HA 0.235 nan 4.420 nan 0.000 0.292 73 P C -0.558 176.519 177.300 -0.371 0.000 1.304 73 P CA -0.221 62.311 63.100 -0.947 0.000 0.848 73 P CB 1.722 32.676 31.700 -1.243 0.000 1.260 74 D N -0.715 119.511 120.400 -0.290 0.000 2.123 74 D HA -0.062 4.597 4.640 0.031 0.000 0.196 74 D C 0.121 176.000 176.300 -0.702 0.000 0.992 74 D CA 1.941 55.682 54.000 -0.431 0.000 0.833 74 D CB -0.310 40.296 40.800 -0.325 0.000 0.954 74 D HN 0.338 nan 8.370 nan 0.000 0.455 75 F N -0.641 119.268 119.950 -0.068 0.000 2.557 75 F HA 0.320 4.868 4.527 0.035 0.000 0.316 75 F C -0.047 175.733 175.800 -0.034 0.000 1.141 75 F CA -0.777 57.210 58.000 -0.023 0.000 0.922 75 F CB 2.221 41.217 39.000 -0.006 0.000 1.194 75 F HN -0.506 nan 8.300 nan 0.000 0.443 76 T N 4.906 119.584 114.554 0.207 0.000 2.788 76 T HA 0.598 4.967 4.350 0.031 0.000 0.296 76 T C -0.700 174.134 174.700 0.223 0.000 1.009 76 T CA -0.394 61.844 62.100 0.229 0.000 0.949 76 T CB 0.485 69.556 68.868 0.340 0.000 0.946 76 T HN 0.160 nan 8.240 nan 0.000 0.453 77 L N 5.089 126.381 121.223 0.114 0.000 2.325 77 L HA 0.737 5.096 4.340 0.031 0.000 0.278 77 L C -0.578 176.470 176.870 0.296 0.000 1.023 77 L CA -0.639 54.263 54.840 0.103 0.000 0.811 77 L CB 0.783 42.728 42.059 -0.190 0.000 1.249 77 L HN 0.732 nan 8.230 nan 0.000 0.431 78 Y N -0.034 120.424 120.300 0.264 0.000 2.687 78 Y HA 0.548 5.116 4.550 0.030 0.000 0.338 78 Y C -1.512 174.374 175.900 -0.023 0.000 1.189 78 Y CA -1.519 56.675 58.100 0.156 0.000 1.097 78 Y CB 1.034 39.419 38.460 -0.125 0.000 1.342 78 Y HN 0.387 nan 8.280 nan 0.000 0.461 79 K N 2.679 123.007 120.400 -0.120 0.000 2.130 79 K HA 0.345 4.684 4.320 0.031 0.000 0.268 79 K C -2.323 174.266 176.600 -0.019 0.000 0.983 79 K CA -1.876 54.253 56.287 -0.264 0.000 0.893 79 K CB 1.790 34.083 32.500 -0.346 0.000 1.066 79 K HN 0.394 nan 8.250 nan 0.000 0.450 80 P HA -0.191 nan 4.420 nan 0.000 0.218 80 P C 1.026 178.330 177.300 0.008 0.000 1.148 80 P CA 1.243 64.359 63.100 0.027 0.000 0.822 80 P CB 0.196 31.879 31.700 -0.028 0.000 0.784 81 S N -1.671 114.004 115.700 -0.041 0.000 2.522 81 S HA 0.014 4.503 4.470 0.031 0.000 0.227 81 S C 0.753 175.329 174.600 -0.040 0.000 0.986 81 S CA 0.370 58.546 58.200 -0.041 0.000 0.929 81 S CB -0.631 62.535 63.200 -0.057 0.000 0.769 81 S HN 0.168 nan 8.310 nan 0.000 0.529 82 E N 1.664 121.841 120.200 -0.038 0.000 3.666 82 E HA 0.226 4.595 4.350 0.031 0.000 0.230 82 E C -2.233 174.333 176.600 -0.058 0.000 1.235 82 E CA -1.694 54.679 56.400 -0.045 0.000 1.096 82 E CB 1.487 31.157 29.700 -0.049 0.000 1.287 82 E HN 0.297 nan 8.360 nan 0.000 0.406 83 P HA -0.069 nan 4.420 nan 0.000 0.223 83 P C 0.375 177.491 177.300 -0.307 0.000 1.151 83 P CA 0.843 63.812 63.100 -0.218 0.000 0.787 83 P CB 0.376 31.968 31.700 -0.180 0.000 0.788 84 N N -0.358 118.224 118.700 -0.196 0.000 2.276 84 N HA 0.078 4.837 4.740 0.031 0.000 0.212 84 N C 0.252 175.661 175.510 -0.168 0.000 1.127 84 N CA 0.177 53.112 53.050 -0.191 0.000 0.834 84 N CB 0.011 38.429 38.487 -0.115 0.000 1.014 84 N HN 0.104 nan 8.380 nan 0.000 0.491 85 K N 0.406 120.712 120.400 -0.157 0.000 3.167 85 K HA 0.203 4.542 4.320 0.031 0.000 0.208 85 K C -0.464 176.061 176.600 -0.125 0.000 1.159 85 K CA -0.242 55.981 56.287 -0.106 0.000 1.018 85 K CB 0.761 33.241 32.500 -0.035 0.000 0.927 85 K HN 0.021 nan 8.250 nan 0.000 0.476 86 K N 1.032 121.260 120.400 -0.287 0.000 2.258 86 K HA 0.277 4.616 4.320 0.031 0.000 0.264 86 K C -0.024 176.445 176.600 -0.219 0.000 1.007 86 K CA 0.069 56.149 56.287 -0.344 0.000 0.941 86 K CB 0.880 32.831 32.500 -0.915 0.000 0.966 86 K HN 0.123 nan 8.250 nan 0.000 0.480 87 I N 1.838 122.299 120.570 -0.183 0.000 2.389 87 I HA 0.249 4.438 4.170 0.031 0.000 0.288 87 I C -0.324 175.647 176.117 -0.244 0.000 0.999 87 I CA -0.655 60.412 61.300 -0.389 0.000 1.129 87 I CB 1.864 39.419 38.000 -0.742 0.000 1.288 87 I HN 0.579 nan 8.210 nan 0.000 0.444 88 A N 7.935 130.544 122.820 -0.352 0.000 2.301 88 A HA 0.861 5.199 4.320 0.031 0.000 0.312 88 A C -0.549 176.875 177.584 -0.267 0.000 1.182 88 A CA -0.360 51.461 52.037 -0.360 0.000 0.826 88 A CB 0.490 19.073 19.000 -0.695 0.000 1.134 88 A HN 0.691 nan 8.150 nan 0.000 0.501 89 I N 1.817 122.323 120.570 -0.107 0.000 2.499 89 I HA 0.336 4.525 4.170 0.031 0.000 0.288 89 I C -1.274 174.919 176.117 0.127 0.000 1.048 89 I CA -0.471 60.884 61.300 0.092 0.000 1.062 89 I CB 2.347 40.453 38.000 0.178 0.000 1.238 89 I HN 0.546 nan 8.210 nan 0.000 0.426 90 D N 5.857 126.350 120.400 0.155 0.000 2.498 90 D HA 0.582 5.241 4.640 0.031 0.000 0.247 90 D C -0.823 175.596 176.300 0.197 0.000 1.070 90 D CA -0.231 53.869 54.000 0.167 0.000 0.842 90 D CB 2.274 43.201 40.800 0.211 0.000 1.361 90 D HN 0.268 nan 8.370 nan 0.000 0.484 91 I N 3.518 124.224 120.570 0.226 0.000 2.315 91 I HA 0.272 4.461 4.170 0.031 0.000 0.291 91 I C 0.038 176.283 176.117 0.213 0.000 1.006 91 I CA -0.600 60.838 61.300 0.231 0.000 1.265 91 I CB 0.679 38.878 38.000 0.332 0.000 1.387 91 I HN -0.083 nan 8.210 nan 0.000 0.475 92 K N 4.680 125.175 120.400 0.159 0.000 2.259 92 K HA 0.686 5.025 4.320 0.031 0.000 0.252 92 K C -0.645 176.178 176.600 0.371 0.000 0.936 92 K CA -0.703 55.723 56.287 0.232 0.000 0.810 92 K CB 2.191 34.800 32.500 0.182 0.000 1.143 92 K HN 0.416 nan 8.250 nan 0.000 0.427 93 T N 0.305 115.134 114.554 0.459 0.000 2.900 93 T HA 0.558 4.927 4.350 0.031 0.000 0.295 93 T C -0.563 174.329 174.700 0.320 0.000 1.044 93 T CA -0.510 61.880 62.100 0.483 0.000 0.995 93 T CB 2.182 71.340 68.868 0.483 0.000 1.072 93 T HN 0.577 nan 8.240 nan 0.000 0.473 94 T N 1.011 115.644 114.554 0.132 0.000 2.762 94 T HA 0.697 5.066 4.350 0.031 0.000 0.301 94 T C -1.943 172.616 174.700 -0.235 0.000 1.299 94 T CA -0.675 61.335 62.100 -0.149 0.000 1.005 94 T CB 1.081 69.582 68.868 -0.612 0.000 1.377 94 T HN 0.599 nan 8.240 nan 0.000 0.504 95 Y N -0.623 119.406 120.300 -0.451 0.000 2.659 95 Y HA 0.875 5.439 4.550 0.024 0.000 0.333 95 Y C -0.501 175.157 175.900 -0.404 0.000 1.064 95 Y CA -0.833 56.822 58.100 -0.742 0.000 1.141 95 Y CB 1.706 39.650 38.460 -0.861 0.000 1.316 95 Y HN 0.594 nan 8.280 nan 0.000 0.509 96 T N 0.818 115.243 114.554 -0.215 0.000 2.933 96 T HA 0.296 4.665 4.350 0.031 0.000 0.305 96 T C -0.227 174.545 174.700 0.119 0.000 1.092 96 T CA -0.698 61.318 62.100 -0.141 0.000 1.008 96 T CB 1.329 70.124 68.868 -0.122 0.000 1.102 96 T HN 0.899 nan 8.240 nan 0.000 0.469 97 N N 1.082 119.852 118.700 0.117 0.000 2.368 97 N HA 0.099 4.858 4.740 0.031 0.000 0.176 97 N C 0.286 175.846 175.510 0.084 0.000 1.021 97 N CA 0.329 53.469 53.050 0.151 0.000 0.888 97 N CB 0.319 38.896 38.487 0.150 0.000 0.995 97 N HN 0.394 nan 8.380 nan 0.000 0.437 98 K N 1.331 121.763 120.400 0.054 0.000 2.427 98 K HA 0.228 4.567 4.320 0.031 0.000 0.252 98 K C -1.321 175.299 176.600 0.035 0.000 0.931 98 K CA -0.492 55.821 56.287 0.044 0.000 0.793 98 K CB 1.983 34.506 32.500 0.038 0.000 1.211 98 K HN -0.196 nan 8.250 nan 0.000 0.426 99 E N 1.817 122.039 120.200 0.036 0.000 2.608 99 E HA -0.149 4.219 4.350 0.031 0.000 0.259 99 E C -0.196 176.427 176.600 0.039 0.000 0.951 99 E CA 1.185 57.603 56.400 0.029 0.000 0.945 99 E CB 0.065 29.780 29.700 0.025 0.000 0.916 99 E HN 0.735 nan 8.360 nan 0.000 0.477 100 N N 1.640 120.366 118.700 0.044 0.000 2.741 100 N HA -0.203 4.556 4.740 0.031 0.000 0.250 100 N C -1.146 174.451 175.510 0.144 0.000 1.115 100 N CA 1.216 54.329 53.050 0.104 0.000 0.724 100 N CB -0.709 37.843 38.487 0.109 0.000 1.090 100 N HN 0.579 nan 8.380 nan 0.000 0.558 101 E N 0.127 120.356 120.200 0.048 0.000 2.405 101 E HA 0.185 4.554 4.350 0.031 0.000 0.253 101 E C 0.275 176.779 176.600 -0.160 0.000 1.257 101 E CA -0.469 55.921 56.400 -0.016 0.000 0.960 101 E CB 0.621 30.297 29.700 -0.039 0.000 1.077 101 E HN 0.098 nan 8.360 nan 0.000 0.512 102 K N 1.107 121.298 120.400 -0.349 0.000 2.295 102 K HA 0.253 4.591 4.320 0.031 0.000 0.270 102 K C 0.113 176.593 176.600 -0.202 0.000 1.011 102 K CA 0.160 56.161 56.287 -0.477 0.000 0.953 102 K CB 0.293 32.340 32.500 -0.755 0.000 0.956 102 K HN 0.394 nan 8.250 nan 0.000 0.477 103 I N -1.470 119.052 120.570 -0.080 0.000 3.145 103 I HA 0.567 4.756 4.170 0.031 0.000 0.313 103 I C -1.028 175.177 176.117 0.147 0.000 1.122 103 I CA -1.124 60.140 61.300 -0.060 0.000 0.987 103 I CB 2.313 40.175 38.000 -0.230 0.000 1.236 103 I HN 0.514 nan 8.210 nan 0.000 0.453 104 K N 1.557 121.912 120.400 -0.075 0.000 2.551 104 K HA 0.613 4.951 4.320 0.031 0.000 0.269 104 K C -2.290 174.171 176.600 -0.231 0.000 0.949 104 K CA -0.639 55.694 56.287 0.078 0.000 0.849 104 K CB 2.252 34.833 32.500 0.136 0.000 1.411 104 K HN 0.604 nan 8.250 nan 0.000 0.432 105 F N 0.305 120.341 119.950 0.143 0.000 2.593 105 F HA 0.400 4.941 4.527 0.023 0.000 0.320 105 F C 0.083 175.947 175.800 0.106 0.000 1.060 105 F CA -0.746 57.321 58.000 0.112 0.000 0.940 105 F CB 2.415 41.500 39.000 0.143 0.000 1.268 105 F HN 0.607 nan 8.300 nan 0.000 0.475 106 T N 0.084 114.814 114.554 0.293 0.000 2.767 106 T HA 0.520 4.889 4.350 0.031 0.000 0.288 106 T C -0.192 174.618 174.700 0.184 0.000 0.963 106 T CA -0.603 61.604 62.100 0.178 0.000 1.019 106 T CB 0.596 69.539 68.868 0.126 0.000 0.923 106 T HN 0.557 nan 8.240 nan 0.000 0.468 107 L N 3.003 124.290 121.223 0.107 0.000 3.034 107 L HA 0.510 4.869 4.340 0.031 0.000 0.245 107 L C 1.212 178.126 176.870 0.074 0.000 1.295 107 L CA -0.376 54.526 54.840 0.103 0.000 1.068 107 L CB -0.730 41.374 42.059 0.075 0.000 1.426 107 L HN 1.240 nan 8.230 nan 0.000 0.531 108 G N -0.678 108.163 108.800 0.069 0.000 2.663 108 G HA2 -0.041 3.938 3.960 0.031 0.000 0.686 108 G HA3 -0.041 3.938 3.960 0.031 0.000 0.686 108 G C -0.003 174.835 174.900 -0.104 0.000 1.246 108 G CA -0.724 44.407 45.100 0.052 0.000 0.795 108 G HN 0.381 nan 8.290 nan 0.000 0.627 109 G N -0.789 107.884 108.800 -0.213 0.000 2.594 109 G HA2 0.567 4.546 3.960 0.031 0.000 0.243 109 G HA3 0.567 4.546 3.960 0.031 0.000 0.243 109 G C 0.660 175.317 174.900 -0.404 0.000 1.229 109 G CA 0.602 45.495 45.100 -0.345 0.000 0.843 109 G HN 1.822 nan 8.290 nan 0.000 0.578 110 Y N -1.951 118.166 120.300 -0.306 0.000 2.458 110 Y HA 0.282 4.853 4.550 0.034 0.000 0.256 110 Y C 1.790 177.557 175.900 -0.221 0.000 1.159 110 Y CA 0.329 58.280 58.100 -0.248 0.000 1.261 110 Y CB -0.050 38.403 38.460 -0.012 0.000 1.119 110 Y HN 0.441 nan 8.280 nan 0.000 0.524 111 T N -2.881 111.465 114.554 -0.347 0.000 3.084 111 T HA 0.303 4.672 4.350 0.031 0.000 0.270 111 T C 0.919 175.447 174.700 -0.286 0.000 1.008 111 T CA 0.296 62.244 62.100 -0.252 0.000 0.900 111 T CB -0.300 68.419 68.868 -0.249 0.000 1.084 111 T HN 0.382 nan 8.240 nan 0.000 0.538 112 S N 1.702 117.133 115.700 -0.449 0.000 3.325 112 S HA 0.288 4.777 4.470 0.031 0.000 0.174 112 S C 1.460 175.796 174.600 -0.440 0.000 0.791 112 S CA 0.109 58.060 58.200 -0.414 0.000 1.138 112 S CB -0.990 61.965 63.200 -0.410 0.000 0.696 112 S HN 0.314 nan 8.310 nan 0.000 0.698 113 F N 2.850 122.666 119.950 -0.224 0.000 2.269 113 F HA 0.180 4.722 4.527 0.024 0.000 0.301 113 F C 2.172 177.612 175.800 -0.601 0.000 1.082 113 F CA 0.553 58.382 58.000 -0.285 0.000 1.360 113 F CB -1.207 37.700 39.000 -0.154 0.000 1.041 113 F HN 0.402 nan 8.300 nan 0.000 0.512 114 I N -0.764 119.344 120.570 -0.770 0.000 2.830 114 I HA 0.031 4.220 4.170 0.031 0.000 0.263 114 I C 1.892 177.771 176.117 -0.397 0.000 1.230 114 I CA 1.123 62.007 61.300 -0.693 0.000 1.480 114 I CB -0.313 37.381 38.000 -0.510 0.000 1.095 114 I HN 0.072 nan 8.210 nan 0.000 0.455 115 R N 0.566 120.889 120.500 -0.294 0.000 2.373 115 R HA 0.255 4.614 4.340 0.031 0.000 0.221 115 R C -0.028 176.212 176.300 -0.102 0.000 0.893 115 R CA -0.057 55.951 56.100 -0.153 0.000 1.049 115 R CB 0.225 30.463 30.300 -0.104 0.000 1.119 115 R HN 0.283 nan 8.270 nan 0.000 0.535 116 N N 0.625 119.261 118.700 -0.107 0.000 2.558 116 N HA 0.018 4.777 4.740 0.031 0.000 0.285 116 N C -0.302 175.220 175.510 0.021 0.000 1.112 116 N CA -0.168 52.864 53.050 -0.031 0.000 0.857 116 N CB 1.151 39.621 38.487 -0.029 0.000 1.376 116 N HN -0.178 nan 8.380 nan 0.000 0.526 117 N N 1.717 120.463 118.700 0.076 0.000 2.187 117 N HA -0.204 4.555 4.740 0.031 0.000 0.194 117 N C 0.833 176.464 175.510 0.201 0.000 1.002 117 N CA 2.615 55.772 53.050 0.179 0.000 0.882 117 N CB 0.222 38.812 38.487 0.171 0.000 1.003 117 N HN 0.692 nan 8.380 nan 0.000 0.443 118 T N -4.282 110.349 114.554 0.128 0.000 3.200 118 T HA 0.231 4.600 4.350 0.031 0.000 0.284 118 T C 0.192 174.931 174.700 0.065 0.000 1.009 118 T CA -0.579 61.588 62.100 0.111 0.000 0.907 118 T CB 0.062 68.978 68.868 0.079 0.000 1.120 118 T HN 0.016 nan 8.240 nan 0.000 0.534 119 K N 2.064 122.505 120.400 0.068 0.000 2.316 119 K HA 0.271 4.610 4.320 0.031 0.000 0.289 119 K C -0.303 176.328 176.600 0.052 0.000 1.070 119 K CA -0.168 56.137 56.287 0.029 0.000 0.928 119 K CB -0.133 32.362 32.500 -0.008 0.000 1.039 119 K HN 0.266 nan 8.250 nan 0.000 0.480 120 N N 2.092 120.754 118.700 -0.062 0.000 2.735 120 N HA -0.244 4.515 4.740 0.031 0.000 0.248 120 N C -1.058 174.364 175.510 -0.147 0.000 1.083 120 N CA 0.892 53.858 53.050 -0.139 0.000 0.703 120 N CB -0.986 37.561 38.487 0.100 0.000 1.005 120 N HN 0.548 nan 8.380 nan 0.000 0.550 121 I N -1.780 118.625 120.570 -0.276 0.000 2.802 121 I HA 0.312 4.501 4.170 0.031 0.000 0.298 121 I C 1.023 177.106 176.117 -0.056 0.000 1.176 121 I CA -0.971 60.312 61.300 -0.028 0.000 1.025 121 I CB 1.561 39.664 38.000 0.172 0.000 1.243 121 I HN -0.184 nan 8.210 nan 0.000 0.424 122 V N 5.674 125.646 119.914 0.097 0.000 2.343 122 V HA -0.146 3.993 4.120 0.031 0.000 0.247 122 V C 0.047 176.080 176.094 -0.102 0.000 1.051 122 V CA 1.583 63.925 62.300 0.070 0.000 1.036 122 V CB -0.781 31.114 31.823 0.120 0.000 0.654 122 V HN 0.608 nan 8.190 nan 0.000 0.451 123 Y N -1.681 118.738 120.300 0.198 0.000 2.536 123 Y HA 0.514 5.082 4.550 0.031 0.000 0.347 123 Y C -2.387 173.643 175.900 0.215 0.000 1.000 123 Y CA -3.100 55.065 58.100 0.108 0.000 1.051 123 Y CB 1.222 39.613 38.460 -0.115 0.000 1.259 123 Y HN -0.062 nan 8.280 nan 0.000 0.468 124 P HA -0.119 nan 4.420 nan 0.000 0.263 124 P C 0.543 178.087 177.300 0.408 0.000 1.175 124 P CA 0.553 63.823 63.100 0.284 0.000 0.761 124 P CB 0.331 32.141 31.700 0.184 0.000 0.794 125 F N 4.112 124.244 119.950 0.304 0.000 2.202 125 F HA -0.234 4.311 4.527 0.029 0.000 0.301 125 F C 1.617 177.635 175.800 0.365 0.000 1.082 125 F CA 2.081 60.306 58.000 0.375 0.000 1.313 125 F CB -0.264 38.902 39.000 0.277 0.000 1.024 125 F HN 0.306 nan 8.300 nan 0.000 0.495 126 D N -0.525 120.054 120.400 0.299 0.000 2.371 126 D HA -0.167 4.492 4.640 0.031 0.000 0.221 126 D C 1.444 177.759 176.300 0.026 0.000 0.986 126 D CA 0.751 54.834 54.000 0.138 0.000 0.899 126 D CB -0.978 39.916 40.800 0.157 0.000 0.902 126 D HN 0.482 nan 8.370 nan 0.000 0.530 127 Q N -0.969 118.816 119.800 -0.026 0.000 2.451 127 Q HA 0.035 4.394 4.340 0.031 0.000 0.206 127 Q C -0.330 175.464 176.000 -0.344 0.000 0.947 127 Q CA 0.264 55.936 55.803 -0.217 0.000 0.937 127 Q CB 0.045 28.570 28.738 -0.355 0.000 1.025 127 Q HN 0.394 nan 8.270 nan 0.000 0.511 128 Y N 0.158 120.321 120.300 -0.228 0.000 2.323 128 Y HA 0.141 4.711 4.550 0.034 0.000 0.331 128 Y C 0.934 176.668 175.900 -0.276 0.000 1.092 128 Y CA -0.944 56.962 58.100 -0.324 0.000 1.150 128 Y CB 0.756 38.910 38.460 -0.510 0.000 1.200 128 Y HN -0.001 nan 8.280 nan 0.000 0.472 129 I N -0.602 119.908 120.570 -0.101 0.000 4.057 129 I HA 0.612 4.801 4.170 0.031 0.000 0.334 129 I C 0.451 176.542 176.117 -0.044 0.000 1.308 129 I CA -0.329 60.940 61.300 -0.052 0.000 1.125 129 I CB 0.021 38.002 38.000 -0.031 0.000 1.034 129 I HN 0.361 nan 8.210 nan 0.000 0.401 130 A N 0.240 122.939 122.820 -0.202 0.000 2.520 130 A HA 0.714 5.052 4.320 0.031 0.000 0.298 130 A C -1.359 175.917 177.584 -0.514 0.000 1.051 130 A CA -0.415 51.498 52.037 -0.206 0.000 0.690 130 A CB 0.875 19.704 19.000 -0.285 0.000 1.281 130 A HN 0.291 nan 8.150 nan 0.000 0.402 131 H N 1.794 120.854 119.070 -0.016 0.000 2.887 131 H HA 0.278 4.852 4.556 0.030 0.000 0.300 131 H C -1.369 174.103 175.328 0.240 0.000 1.038 131 H CA -0.223 55.860 56.048 0.058 0.000 1.352 131 H CB 0.702 30.580 29.762 0.194 0.000 1.473 131 H HN 0.667 nan 8.280 nan 0.000 0.503 132 W N 3.033 124.387 121.300 0.090 0.000 2.512 132 W HA 0.360 5.037 4.660 0.028 0.000 0.335 132 W C 0.009 176.568 176.519 0.067 0.000 1.088 132 W CA -0.901 56.476 57.345 0.053 0.000 1.236 132 W CB 0.959 30.415 29.460 -0.006 0.000 1.307 132 W HN 0.331 nan 8.180 nan 0.000 0.567 133 I N 4.107 124.842 120.570 0.275 0.000 2.362 133 I HA 0.284 4.472 4.170 0.031 0.000 0.289 133 I C -0.164 175.960 176.117 0.012 0.000 0.994 133 I CA -1.325 60.058 61.300 0.138 0.000 1.158 133 I CB 0.946 39.005 38.000 0.097 0.000 1.315 133 I HN 0.195 nan 8.210 nan 0.000 0.451 134 I N 5.645 126.183 120.570 -0.053 0.000 2.291 134 I HA 0.284 4.473 4.170 0.031 0.000 0.290 134 I C 0.880 176.700 176.117 -0.496 0.000 1.050 134 I CA -0.163 60.990 61.300 -0.246 0.000 1.245 134 I CB 1.127 39.068 38.000 -0.099 0.000 1.405 134 I HN 0.633 nan 8.210 nan 0.000 0.478 135 G N 5.973 114.081 108.800 -1.152 0.000 2.320 135 G HA2 0.449 4.428 3.960 0.031 0.000 0.300 135 G HA3 0.449 4.428 3.960 0.031 0.000 0.300 135 G C -1.207 173.079 174.900 -1.024 0.000 1.126 135 G CA -0.171 44.032 45.100 -1.496 0.000 0.896 135 G HN 0.385 nan 8.290 nan 0.000 0.436 136 Y N 1.394 121.531 120.300 -0.272 0.000 2.352 136 Y HA 0.505 5.074 4.550 0.031 0.000 0.339 136 Y C 0.079 175.977 175.900 -0.004 0.000 0.992 136 Y CA -0.619 57.337 58.100 -0.239 0.000 1.100 136 Y CB 2.645 40.816 38.460 -0.482 0.000 1.192 136 Y HN 0.331 nan 8.280 nan 0.000 0.458 137 V N 4.808 124.772 119.914 0.083 0.000 2.588 137 V HA 0.436 4.574 4.120 0.031 0.000 0.304 137 V C -1.158 174.990 176.094 0.090 0.000 1.042 137 V CA -1.080 61.258 62.300 0.063 0.000 0.877 137 V CB 1.301 33.134 31.823 0.016 0.000 0.996 137 V HN 0.649 nan 8.190 nan 0.000 0.425 138 Y N 1.092 121.437 120.300 0.075 0.000 2.536 138 Y HA 0.812 5.375 4.550 0.022 0.000 0.347 138 Y C -0.151 175.837 175.900 0.146 0.000 1.000 138 Y CA -1.067 57.100 58.100 0.112 0.000 1.051 138 Y CB 1.556 40.127 38.460 0.186 0.000 1.259 138 Y HN 0.431 nan 8.280 nan 0.000 0.468 139 T N 3.875 118.564 114.554 0.226 0.000 2.771 139 T HA 0.342 4.711 4.350 0.031 0.000 0.291 139 T C -0.020 174.859 174.700 0.298 0.000 0.954 139 T CA -0.646 61.551 62.100 0.162 0.000 1.045 139 T CB 0.300 69.241 68.868 0.121 0.000 0.917 139 T HN 0.561 nan 8.240 nan 0.000 0.484 140 R N 1.919 122.556 120.500 0.229 0.000 2.590 140 R HA 0.377 4.736 4.340 0.031 0.000 0.274 140 R C -0.855 175.535 176.300 0.150 0.000 1.061 140 R CA -0.089 56.154 56.100 0.239 0.000 1.081 140 R CB 0.416 30.748 30.300 0.053 0.000 0.984 140 R HN 0.361 nan 8.270 nan 0.000 0.448 141 V N 3.039 123.027 119.914 0.123 0.000 2.482 141 V HA 0.289 4.428 4.120 0.031 0.000 0.295 141 V C -0.160 175.949 176.094 0.025 0.000 1.026 141 V CA -1.095 61.237 62.300 0.055 0.000 0.856 141 V CB 1.645 33.481 31.823 0.021 0.000 1.001 141 V HN 0.964 nan 8.190 nan 0.000 0.424 142 A N 3.543 126.371 122.820 0.013 0.000 2.548 142 A HA 0.342 4.680 4.320 0.031 0.000 0.247 142 A C 0.785 178.367 177.584 -0.004 0.000 1.067 142 A CA 0.479 52.517 52.037 0.002 0.000 0.757 142 A CB -0.208 18.793 19.000 0.002 0.000 0.996 142 A HN 0.802 nan 8.150 nan 0.000 0.504 143 T N 2.974 117.525 114.554 -0.005 0.000 2.946 143 T HA 0.305 4.674 4.350 0.031 0.000 0.311 143 T C 0.901 175.600 174.700 -0.001 0.000 1.063 143 T CA 0.597 62.694 62.100 -0.004 0.000 1.139 143 T CB 0.016 68.883 68.868 -0.002 0.000 0.994 143 T HN 0.823 nan 8.240 nan 0.000 0.547 144 R N 2.454 122.955 120.500 0.002 0.000 3.112 144 R HA 0.530 4.889 4.340 0.031 0.000 0.227 144 R C 1.438 177.745 176.300 0.012 0.000 1.519 144 R CA -1.133 54.969 56.100 0.005 0.000 1.051 144 R CB 0.669 30.971 30.300 0.003 0.000 1.652 144 R HN 0.404 nan 8.270 nan 0.000 0.517 145 K N 0.658 121.064 120.400 0.011 0.000 2.097 145 K HA -0.116 4.223 4.320 0.031 0.000 0.205 145 K C 1.650 178.261 176.600 0.019 0.000 1.050 145 K CA 1.955 58.248 56.287 0.009 0.000 0.938 145 K CB -0.185 32.317 32.500 0.002 0.000 0.718 145 K HN 0.666 nan 8.250 nan 0.000 0.442 146 S N 0.471 116.194 115.700 0.038 0.000 2.493 146 S HA -0.134 4.355 4.470 0.031 0.000 0.243 146 S C 1.867 176.558 174.600 0.152 0.000 0.991 146 S CA 1.404 59.657 58.200 0.088 0.000 0.957 146 S CB -0.419 62.847 63.200 0.110 0.000 0.756 146 S HN 0.454 nan 8.310 nan 0.000 0.521 147 S N 1.311 117.069 115.700 0.098 0.000 2.527 147 S HA 0.219 4.708 4.470 0.031 0.000 0.222 147 S C 1.371 176.022 174.600 0.086 0.000 0.985 147 S CA -0.093 58.175 58.200 0.113 0.000 0.921 147 S CB -0.659 62.573 63.200 0.054 0.000 0.772 147 S HN 0.577 nan 8.310 nan 0.000 0.529 148 L N 1.085 122.331 121.223 0.039 0.000 2.591 148 L HA 0.333 4.692 4.340 0.031 0.000 0.228 148 L C 0.857 177.710 176.870 -0.028 0.000 1.133 148 L CA -0.158 54.689 54.840 0.012 0.000 0.880 148 L CB -0.462 41.598 42.059 0.001 0.000 1.033 148 L HN 0.400 nan 8.230 nan 0.000 0.450 149 K N -0.648 119.699 120.400 -0.088 0.000 2.331 149 K HA 0.632 4.971 4.320 0.031 0.000 0.238 149 K C -0.181 176.245 176.600 -0.291 0.000 1.058 149 K CA -0.749 55.418 56.287 -0.200 0.000 0.871 149 K CB 1.103 33.429 32.500 -0.290 0.000 1.292 149 K HN -0.108 nan 8.250 nan 0.000 0.470 150 T N -1.744 112.593 114.554 -0.361 0.000 2.902 150 T HA 0.421 4.789 4.350 0.031 0.000 0.280 150 T C -0.693 173.700 174.700 -0.513 0.000 0.992 150 T CA -0.440 61.415 62.100 -0.408 0.000 1.015 150 T CB 0.270 68.848 68.868 -0.484 0.000 1.044 150 T HN 0.471 nan 8.240 nan 0.000 0.520 151 Y N -0.378 119.801 120.300 -0.202 0.000 2.602 151 Y HA 0.485 5.053 4.550 0.030 0.000 0.342 151 Y C 0.708 176.539 175.900 -0.116 0.000 1.029 151 Y CA -1.202 56.823 58.100 -0.124 0.000 1.080 151 Y CB 2.047 40.455 38.460 -0.087 0.000 1.284 151 Y HN 0.680 nan 8.280 nan 0.000 0.485 152 N N 0.943 119.705 118.700 0.104 0.000 2.459 152 N HA 0.346 5.105 4.740 0.031 0.000 0.288 152 N C 0.548 176.093 175.510 0.058 0.000 1.186 152 N CA -0.512 52.564 53.050 0.044 0.000 0.917 152 N CB 2.067 40.567 38.487 0.021 0.000 1.219 152 N HN 0.603 nan 8.380 nan 0.000 0.525 153 I N 1.077 121.668 120.570 0.034 0.000 2.335 153 I HA -0.315 3.874 4.170 0.031 0.000 0.251 153 I C 1.786 177.918 176.117 0.025 0.000 1.129 153 I CA 1.195 62.512 61.300 0.028 0.000 1.402 153 I CB -0.373 37.641 38.000 0.024 0.000 1.069 153 I HN 0.581 nan 8.210 nan 0.000 0.424 154 N N 0.784 119.500 118.700 0.026 0.000 2.609 154 N HA -0.182 4.576 4.740 0.031 0.000 0.190 154 N C 0.837 176.362 175.510 0.025 0.000 1.157 154 N CA 0.945 54.008 53.050 0.022 0.000 0.918 154 N CB -0.523 37.975 38.487 0.019 0.000 0.978 154 N HN 0.465 nan 8.380 nan 0.000 0.448 155 E N -0.391 119.832 120.200 0.038 0.000 2.624 155 E HA 0.252 4.621 4.350 0.031 0.000 0.210 155 E C 1.126 177.697 176.600 -0.048 0.000 0.997 155 E CA -0.293 56.128 56.400 0.035 0.000 0.999 155 E CB 0.213 30.005 29.700 0.154 0.000 1.040 155 E HN 0.163 nan 8.360 nan 0.000 0.469 156 L N 1.234 122.431 121.223 -0.044 0.000 2.010 156 L HA -0.287 4.071 4.340 0.031 0.000 0.219 156 L C 1.731 178.533 176.870 -0.113 0.000 1.077 156 L CA 1.322 56.117 54.840 -0.077 0.000 0.773 156 L CB -0.286 41.758 42.059 -0.024 0.000 0.892 156 L HN 0.347 nan 8.230 nan 0.000 0.436 157 N N -0.444 118.210 118.700 -0.077 0.000 2.573 157 N HA -0.143 4.616 4.740 0.031 0.000 0.187 157 N C 1.255 176.703 175.510 -0.103 0.000 1.107 157 N CA 0.809 53.813 53.050 -0.076 0.000 0.918 157 N CB 0.058 38.519 38.487 -0.043 0.000 0.966 157 N HN 0.542 nan 8.380 nan 0.000 0.448 158 E N 0.263 120.381 120.200 -0.136 0.000 2.452 158 E HA 0.170 4.539 4.350 0.031 0.000 0.197 158 E C 0.207 176.648 176.600 -0.267 0.000 1.022 158 E CA -0.186 56.134 56.400 -0.133 0.000 0.890 158 E CB 0.582 30.253 29.700 -0.048 0.000 0.918 158 E HN 0.287 nan 8.360 nan 0.000 0.496 159 I N 4.223 124.520 120.570 -0.455 0.000 2.533 159 I HA 0.047 4.236 4.170 0.031 0.000 0.284 159 I C -2.020 173.910 176.117 -0.313 0.000 1.109 159 I CA -1.742 59.175 61.300 -0.638 0.000 1.412 159 I CB 0.165 37.772 38.000 -0.654 0.000 1.396 159 I HN -0.182 nan 8.210 nan 0.000 0.543 160 P HA 0.190 nan 4.420 nan 0.000 0.276 160 P C -1.083 176.118 177.300 -0.165 0.000 1.235 160 P CA -0.405 62.609 63.100 -0.143 0.000 0.772 160 P CB 0.640 32.300 31.700 -0.067 0.000 0.871 161 K N 4.473 124.737 120.400 -0.227 0.000 2.156 161 K HA 0.311 4.649 4.320 0.031 0.000 0.271 161 K C -1.500 174.933 176.600 -0.278 0.000 0.995 161 K CA -1.610 54.472 56.287 -0.342 0.000 0.890 161 K CB 0.619 32.709 32.500 -0.683 0.000 1.073 161 K HN 0.308 nan 8.250 nan 0.000 0.454 162 P HA -0.031 nan 4.420 nan 0.000 0.253 162 P C -1.191 176.141 177.300 0.054 0.000 1.281 162 P CA 0.437 63.512 63.100 -0.043 0.000 0.792 162 P CB -0.108 31.594 31.700 0.005 0.000 1.193 163 Y N -2.692 117.596 120.300 -0.020 0.000 2.689 163 Y HA 0.795 5.365 4.550 0.034 0.000 0.333 163 Y C -0.823 175.112 175.900 0.057 0.000 1.190 163 Y CA -1.613 56.520 58.100 0.056 0.000 1.063 163 Y CB 1.135 39.603 38.460 0.013 0.000 1.294 163 Y HN -0.401 nan 8.280 nan 0.000 0.466 164 K N -0.381 120.216 120.400 0.329 0.000 2.533 164 K HA 0.525 4.863 4.320 0.031 0.000 0.272 164 K C -0.324 176.431 176.600 0.257 0.000 0.985 164 K CA -0.779 55.630 56.287 0.202 0.000 0.876 164 K CB 2.059 34.618 32.500 0.098 0.000 1.452 164 K HN 1.400 nan 8.250 nan 0.000 0.439 165 G N 1.041 109.932 108.800 0.151 0.000 2.395 165 G HA2 -0.213 3.766 3.960 0.031 0.000 0.292 165 G HA3 -0.213 3.766 3.960 0.031 0.000 0.292 165 G C -0.162 174.776 174.900 0.064 0.000 0.953 165 G CA 0.278 45.424 45.100 0.076 0.000 1.207 165 G HN 0.241 nan 8.290 nan 0.000 0.503 166 V N 0.496 120.455 119.914 0.076 0.000 2.521 166 V HA 0.333 4.472 4.120 0.031 0.000 0.286 166 V C 0.735 176.750 176.094 -0.132 0.000 1.034 166 V CA 0.440 62.729 62.300 -0.018 0.000 1.045 166 V CB 1.093 32.848 31.823 -0.113 0.000 0.974 166 V HN 0.576 nan 8.190 nan 0.000 0.480 167 K N 3.546 123.835 120.400 -0.185 0.000 2.328 167 K HA 0.826 5.165 4.320 0.031 0.000 0.246 167 K C -1.201 175.261 176.600 -0.231 0.000 0.955 167 K CA -0.709 55.392 56.287 -0.311 0.000 0.817 167 K CB 2.710 34.811 32.500 -0.665 0.000 1.208 167 K HN 0.404 nan 8.250 nan 0.000 0.432 168 V N 3.450 123.265 119.914 -0.165 0.000 2.925 168 V HA 0.744 4.882 4.120 0.031 0.000 0.311 168 V C -1.854 174.290 176.094 0.083 0.000 1.104 168 V CA -0.610 61.504 62.300 -0.311 0.000 0.954 168 V CB 1.322 32.796 31.823 -0.581 0.000 1.022 168 V HN 0.705 nan 8.190 nan 0.000 0.427 169 F N 4.546 124.456 119.950 -0.068 0.000 2.629 169 F HA 0.827 5.374 4.527 0.035 0.000 0.316 169 F C -1.559 174.134 175.800 -0.178 0.000 1.081 169 F CA -1.503 56.451 58.000 -0.077 0.000 0.954 169 F CB 1.877 40.807 39.000 -0.117 0.000 1.337 169 F HN 0.535 nan 8.300 nan 0.000 0.474 170 L N 2.479 123.793 121.223 0.151 0.000 2.406 170 L HA 0.644 5.003 4.340 0.031 0.000 0.272 170 L C -1.601 175.244 176.870 -0.040 0.000 0.980 170 L CA -0.385 54.442 54.840 -0.021 0.000 0.831 170 L CB 1.643 43.583 42.059 -0.198 0.000 1.253 170 L HN 0.912 nan 8.230 nan 0.000 0.406 171 Q N 2.505 122.306 119.800 0.003 0.000 2.435 171 Q HA 0.349 4.708 4.340 0.031 0.000 0.282 171 Q C -1.659 174.306 176.000 -0.058 0.000 1.020 171 Q CA -0.549 55.192 55.803 -0.103 0.000 0.820 171 Q CB 2.454 31.119 28.738 -0.122 0.000 1.436 171 Q HN 0.575 nan 8.270 nan 0.000 0.395 172 D N 2.145 122.468 120.400 -0.129 0.000 2.424 172 D HA 0.000 4.659 4.640 0.031 0.000 0.244 172 D C 0.596 176.840 176.300 -0.093 0.000 1.134 172 D CA 0.120 54.117 54.000 -0.004 0.000 0.881 172 D CB 1.159 41.874 40.800 -0.142 0.000 1.191 172 D HN 0.534 nan 8.370 nan 0.000 0.445 173 K N 3.601 124.038 120.400 0.061 0.000 2.020 173 K HA -0.159 4.180 4.320 0.031 0.000 0.212 173 K C 2.206 178.621 176.600 -0.309 0.000 1.050 173 K CA 1.302 57.567 56.287 -0.037 0.000 0.929 173 K CB -0.164 32.389 32.500 0.089 0.000 0.714 173 K HN 0.713 nan 8.250 nan 0.000 0.443 174 W N 0.708 121.661 121.300 -0.578 0.000 2.350 174 W HA -0.154 4.525 4.660 0.030 0.000 0.289 174 W C 1.239 177.557 176.519 -0.334 0.000 1.215 174 W CA 0.643 57.409 57.345 -0.964 0.000 1.236 174 W CB -0.774 28.298 29.460 -0.646 0.000 1.130 174 W HN -0.115 nan 8.180 nan 0.000 0.541 175 V N 3.101 122.412 119.914 -1.005 0.000 2.548 175 V HA -0.260 3.879 4.120 0.031 0.000 0.249 175 V C 2.328 178.146 176.094 -0.458 0.000 1.055 175 V CA 2.104 63.802 62.300 -1.002 0.000 1.065 175 V CB -0.648 30.532 31.823 -1.072 0.000 0.681 175 V HN 0.360 nan 8.190 nan 0.000 0.462 176 I N -1.482 118.896 120.570 -0.320 0.000 3.875 176 I HA 0.500 4.689 4.170 0.031 0.000 0.329 176 I C 0.995 177.081 176.117 -0.053 0.000 1.295 176 I CA -0.240 60.926 61.300 -0.222 0.000 1.129 176 I CB -0.270 37.660 38.000 -0.116 0.000 1.008 176 I HN 0.056 nan 8.210 nan 0.000 0.413 177 A N 1.650 124.486 122.820 0.026 0.000 2.462 177 A HA 0.627 4.966 4.320 0.031 0.000 0.243 177 A C 0.648 178.423 177.584 0.319 0.000 1.076 177 A CA 0.394 52.576 52.037 0.243 0.000 0.773 177 A CB -0.035 19.193 19.000 0.380 0.000 1.010 177 A HN 0.509 nan 8.150 nan 0.000 0.493 178 G N -0.264 108.729 108.800 0.322 0.000 2.795 178 G HA2 0.496 4.474 3.960 0.031 0.000 0.267 178 G HA3 0.496 4.474 3.960 0.031 0.000 0.267 178 G C -0.125 174.939 174.900 0.273 0.000 1.362 178 G CA 0.286 45.486 45.100 0.166 0.000 1.048 178 G HN 0.699 nan 8.290 nan 0.000 0.547 179 D N -1.455 118.974 120.400 0.048 0.000 2.431 179 D HA 0.126 4.785 4.640 0.031 0.000 0.213 179 D C 0.418 176.844 176.300 0.209 0.000 1.130 179 D CA -0.025 53.903 54.000 -0.119 0.000 0.834 179 D CB 0.112 40.678 40.800 -0.390 0.000 0.985 179 D HN 0.196 nan 8.370 nan 0.000 0.504 180 L N 0.726 122.156 121.223 0.345 0.000 2.365 180 L HA 0.705 5.064 4.340 0.031 0.000 0.273 180 L C 0.341 177.465 176.870 0.425 0.000 1.000 180 L CA -1.629 53.427 54.840 0.360 0.000 0.819 180 L CB 1.941 44.140 42.059 0.234 0.000 1.284 180 L HN -0.130 nan 8.230 nan 0.000 0.418 181 A N 1.410 124.497 122.820 0.445 0.000 2.555 181 A HA 0.323 4.662 4.320 0.031 0.000 0.233 181 A C 1.205 178.913 177.584 0.206 0.000 1.060 181 A CA 0.574 52.821 52.037 0.351 0.000 0.759 181 A CB 0.201 19.489 19.000 0.480 0.000 0.995 181 A HN 1.003 nan 8.150 nan 0.000 0.506 182 G N 0.056 108.929 108.800 0.121 0.000 2.838 182 G HA2 0.371 4.350 3.960 0.031 0.000 0.210 182 G HA3 0.371 4.350 3.960 0.031 0.000 0.210 182 G C 0.459 175.415 174.900 0.093 0.000 1.153 182 G CA 0.991 46.146 45.100 0.093 0.000 0.778 182 G HN 1.673 nan 8.290 nan 0.000 0.539 183 S N -2.504 113.265 115.700 0.116 0.000 2.547 183 S HA 0.626 5.115 4.470 0.031 0.000 0.270 183 S C 0.536 175.209 174.600 0.123 0.000 1.150 183 S CA 0.079 58.335 58.200 0.094 0.000 0.850 183 S CB 1.377 64.611 63.200 0.058 0.000 1.118 183 S HN 0.300 nan 8.310 nan 0.000 0.461 184 G N 1.804 110.661 108.800 0.096 0.000 2.664 184 G HA2 0.042 4.021 3.960 0.031 0.000 0.216 184 G HA3 0.042 4.021 3.960 0.031 0.000 0.216 184 G C 1.077 176.014 174.900 0.062 0.000 1.243 184 G CA 0.589 45.753 45.100 0.106 0.000 0.859 184 G HN 0.834 nan 8.290 nan 0.000 0.574 185 N N 1.197 119.917 118.700 0.033 0.000 2.364 185 N HA -0.081 4.678 4.740 0.031 0.000 0.183 185 N C 1.541 177.039 175.510 -0.020 0.000 1.022 185 N CA 1.984 55.038 53.050 0.007 0.000 0.883 185 N CB -0.871 37.620 38.487 0.008 0.000 0.965 185 N HN 0.376 nan 8.380 nan 0.000 0.438 186 T N -3.922 110.617 114.554 -0.024 0.000 3.176 186 T HA 0.111 4.480 4.350 0.031 0.000 0.263 186 T C 0.229 174.854 174.700 -0.124 0.000 1.021 186 T CA 0.036 62.101 62.100 -0.058 0.000 0.905 186 T CB -1.287 67.566 68.868 -0.024 0.000 1.057 186 T HN 0.362 nan 8.240 nan 0.000 0.558 187 T N 0.690 115.155 114.554 -0.149 0.000 3.151 187 T HA -0.243 4.126 4.350 0.031 0.000 0.438 187 T C -0.235 174.231 174.700 -0.390 0.000 0.772 187 T CA 0.386 62.259 62.100 -0.378 0.000 2.200 187 T CB -2.456 65.963 68.868 -0.749 0.000 1.653 187 T HN 0.701 nan 8.240 nan 0.000 0.581 188 N N 0.614 119.268 118.700 -0.077 0.000 2.466 188 N HA 0.515 5.273 4.740 0.031 0.000 0.294 188 N C 0.563 176.062 175.510 -0.019 0.000 1.129 188 N CA -0.977 52.037 53.050 -0.060 0.000 0.931 188 N CB 1.113 39.588 38.487 -0.019 0.000 1.193 188 N HN 0.451 nan 8.380 nan 0.000 0.500 189 I N 0.818 121.239 120.570 -0.248 0.000 2.692 189 I HA 0.066 4.255 4.170 0.031 0.000 0.284 189 I C 1.237 177.162 176.117 -0.321 0.000 1.159 189 I CA -0.018 60.827 61.300 -0.758 0.000 1.423 189 I CB 0.562 38.078 38.000 -0.806 0.000 1.380 189 I HN 0.448 nan 8.210 nan 0.000 0.580 190 G N 3.828 112.492 108.800 -0.227 0.000 2.367 190 G HA2 0.458 4.437 3.960 0.031 0.000 0.314 190 G HA3 0.458 4.437 3.960 0.031 0.000 0.314 190 G C -0.182 174.795 174.900 0.129 0.000 1.130 190 G CA -0.434 44.698 45.100 0.053 0.000 0.864 190 G HN 0.694 nan 8.290 nan 0.000 0.486 191 S N 1.708 117.538 115.700 0.216 0.000 2.681 191 S HA 0.557 5.046 4.470 0.031 0.000 0.270 191 S C 0.931 175.671 174.600 0.234 0.000 1.209 191 S CA -0.741 57.626 58.200 0.278 0.000 0.988 191 S CB 0.585 64.090 63.200 0.508 0.000 1.006 191 S HN 0.978 nan 8.310 nan 0.000 0.558 192 I N -0.867 119.776 120.570 0.122 0.000 3.112 192 I HA 0.169 4.358 4.170 0.031 0.000 0.284 192 I C 0.411 176.648 176.117 0.199 0.000 1.227 192 I CA -0.231 61.091 61.300 0.036 0.000 1.369 192 I CB 0.150 38.023 38.000 -0.212 0.000 1.376 192 I HN 0.816 nan 8.210 nan 0.000 0.608 193 H N 3.805 122.898 119.070 0.039 0.000 2.700 193 H HA 0.682 5.257 4.556 0.032 0.000 0.269 193 H C -0.809 174.525 175.328 0.011 0.000 1.222 193 H CA -0.445 55.640 56.048 0.061 0.000 1.254 193 H CB 0.532 30.308 29.762 0.023 0.000 1.413 193 H HN 0.877 nan 8.280 nan 0.000 0.507 194 A N 4.511 127.317 122.820 -0.023 0.000 2.557 194 A HA 0.305 4.644 4.320 0.031 0.000 0.292 194 A C -1.182 176.421 177.584 0.031 0.000 1.139 194 A CA -0.829 51.134 52.037 -0.123 0.000 0.665 194 A CB 1.172 20.077 19.000 -0.159 0.000 1.285 194 A HN 0.745 nan 8.150 nan 0.000 0.433 195 H N -0.305 118.810 119.070 0.074 0.000 2.679 195 H HA 0.130 4.705 4.556 0.033 0.000 0.369 195 H C 0.822 176.338 175.328 0.314 0.000 1.178 195 H CA 1.002 57.143 56.048 0.154 0.000 1.419 195 H CB 0.585 30.395 29.762 0.080 0.000 1.458 195 H HN 0.791 nan 8.280 nan 0.000 0.605 196 Y N 3.011 123.508 120.300 0.328 0.000 2.139 196 Y HA -0.370 4.197 4.550 0.029 0.000 0.282 196 Y C 2.429 178.475 175.900 0.243 0.000 1.179 196 Y CA 2.459 60.740 58.100 0.303 0.000 1.161 196 Y CB -0.028 38.549 38.460 0.195 0.000 0.970 196 Y HN 0.652 nan 8.280 nan 0.000 0.511 197 K N -0.573 119.880 120.400 0.087 0.000 2.103 197 K HA -0.201 4.138 4.320 0.031 0.000 0.207 197 K C 1.546 178.046 176.600 -0.166 0.000 1.048 197 K CA 1.874 58.101 56.287 -0.101 0.000 0.930 197 K CB -0.513 31.990 32.500 0.005 0.000 0.716 197 K HN 0.289 nan 8.250 nan 0.000 0.444 198 D N 0.656 120.990 120.400 -0.109 0.000 2.149 198 D HA -0.144 4.515 4.640 0.031 0.000 0.198 198 D C 1.798 177.837 176.300 -0.435 0.000 0.990 198 D CA 1.177 55.028 54.000 -0.249 0.000 0.839 198 D CB -0.286 40.365 40.800 -0.249 0.000 0.948 198 D HN 0.253 nan 8.370 nan 0.000 0.460 199 F N 0.878 120.556 119.950 -0.454 0.000 2.113 199 F HA -0.130 4.418 4.527 0.035 0.000 0.297 199 F C 2.624 177.947 175.800 -0.795 0.000 1.103 199 F CA 0.442 57.983 58.000 -0.765 0.000 1.248 199 F CB -0.834 37.384 39.000 -1.303 0.000 0.999 199 F HN -0.193 nan 8.300 nan 0.000 0.475 200 V N 0.160 119.743 119.914 -0.552 0.000 2.287 200 V HA -0.292 3.847 4.120 0.031 0.000 0.248 200 V C 1.966 177.878 176.094 -0.304 0.000 1.053 200 V CA 2.170 64.219 62.300 -0.418 0.000 1.027 200 V CB -0.633 30.956 31.823 -0.390 0.000 0.646 200 V HN 0.366 nan 8.190 nan 0.000 0.447 201 E N -0.282 119.749 120.200 -0.281 0.000 2.371 201 E HA 0.174 4.543 4.350 0.031 0.000 0.194 201 E C 1.501 177.954 176.600 -0.245 0.000 1.012 201 E CA 0.579 56.846 56.400 -0.222 0.000 0.860 201 E CB 0.085 29.678 29.700 -0.178 0.000 0.811 201 E HN 0.670 nan 8.360 nan 0.000 0.502 202 G N 2.568 111.176 108.800 -0.319 0.000 2.204 202 G HA2 -0.222 3.757 3.960 0.031 0.000 0.244 202 G HA3 -0.222 3.757 3.960 0.031 0.000 0.244 202 G C -0.129 174.586 174.900 -0.308 0.000 1.062 202 G CA -0.221 44.671 45.100 -0.346 0.000 0.798 202 G HN 0.006 nan 8.290 nan 0.000 0.496 203 K N 1.091 121.308 120.400 -0.306 0.000 2.307 203 K HA 0.413 4.752 4.320 0.031 0.000 0.240 203 K C 1.191 177.632 176.600 -0.265 0.000 1.214 203 K CA 0.362 56.503 56.287 -0.243 0.000 1.149 203 K CB 0.548 32.925 32.500 -0.205 0.000 1.668 203 K HN 0.461 nan 8.250 nan 0.000 0.314 204 G N 0.477 109.132 108.800 -0.243 0.000 2.531 204 G HA2 0.372 4.351 3.960 0.031 0.000 0.281 204 G HA3 0.372 4.351 3.960 0.031 0.000 0.281 204 G C 0.861 175.670 174.900 -0.152 0.000 1.382 204 G CA -0.669 44.308 45.100 -0.205 0.000 1.045 204 G HN 0.433 nan 8.290 nan 0.000 0.533 205 I N -3.676 116.779 120.570 -0.191 0.000 4.070 205 I HA 0.464 4.653 4.170 0.031 0.000 0.328 205 I C -0.188 175.755 176.117 -0.290 0.000 1.298 205 I CA -0.374 60.758 61.300 -0.280 0.000 1.173 205 I CB 0.050 37.801 38.000 -0.415 0.000 1.051 205 I HN 0.041 nan 8.210 nan 0.000 0.409 206 F N 2.097 122.113 119.950 0.109 0.000 2.375 206 F HA 0.324 4.869 4.527 0.030 0.000 0.333 206 F C 1.324 177.303 175.800 0.298 0.000 1.104 206 F CA -0.249 57.881 58.000 0.216 0.000 1.149 206 F CB 0.474 39.695 39.000 0.368 0.000 1.190 206 F HN -0.086 nan 8.300 nan 0.000 0.533 207 D N -0.208 120.450 120.400 0.430 0.000 2.305 207 D HA 0.021 4.680 4.640 0.031 0.000 0.206 207 D C 0.380 176.842 176.300 0.271 0.000 0.974 207 D CA 0.839 55.028 54.000 0.314 0.000 0.871 207 D CB 0.318 41.239 40.800 0.202 0.000 0.947 207 D HN 0.435 nan 8.370 nan 0.000 0.516 208 S N -1.586 114.183 115.700 0.116 0.000 2.615 208 S HA 0.244 4.733 4.470 0.031 0.000 0.269 208 S C 0.535 174.645 174.600 -0.817 0.000 1.161 208 S CA -0.825 57.119 58.200 -0.426 0.000 0.817 208 S CB 2.263 65.339 63.200 -0.206 0.000 1.131 208 S HN -0.097 nan 8.310 nan 0.000 0.467 209 E N 0.217 119.583 120.200 -1.391 0.000 2.204 209 E HA -0.154 4.215 4.350 0.031 0.000 0.194 209 E C 0.605 177.059 176.600 -0.243 0.000 0.989 209 E CA 1.395 57.210 56.400 -0.976 0.000 0.824 209 E CB -0.153 28.878 29.700 -1.115 0.000 0.756 209 E HN 0.639 nan 8.360 nan 0.000 0.477 210 D N 0.630 120.905 120.400 -0.209 0.000 2.117 210 D HA -0.174 4.485 4.640 0.031 0.000 0.198 210 D C 1.710 177.994 176.300 -0.028 0.000 0.982 210 D CA 0.851 54.813 54.000 -0.063 0.000 0.828 210 D CB -0.118 40.664 40.800 -0.030 0.000 0.967 210 D HN 0.336 nan 8.370 nan 0.000 0.464 211 E N -0.271 119.924 120.200 -0.009 0.000 2.047 211 E HA -0.150 4.219 4.350 0.031 0.000 0.191 211 E C 2.066 178.551 176.600 -0.192 0.000 0.987 211 E CA 0.316 56.760 56.400 0.073 0.000 0.799 211 E CB -0.134 29.718 29.700 0.253 0.000 0.752 211 E HN 0.184 nan 8.360 nan 0.000 0.449 212 F N 1.747 121.350 119.950 -0.578 0.000 2.043 212 F HA -0.277 4.267 4.527 0.028 0.000 0.297 212 F C 1.942 177.502 175.800 -0.399 0.000 1.118 212 F CA 1.672 58.998 58.000 -1.124 0.000 1.202 212 F CB -0.624 38.024 39.000 -0.586 0.000 0.965 212 F HN -0.018 nan 8.300 nan 0.000 0.482 213 L N 0.173 121.054 121.223 -0.571 0.000 1.989 213 L HA -0.252 4.107 4.340 0.031 0.000 0.211 213 L C 2.357 179.073 176.870 -0.258 0.000 1.071 213 L CA 2.014 56.570 54.840 -0.473 0.000 0.749 213 L CB -0.954 41.034 42.059 -0.119 0.000 0.890 213 L HN 0.244 nan 8.230 nan 0.000 0.431 214 D N -1.065 119.262 120.400 -0.121 0.000 2.117 214 D HA -0.276 4.383 4.640 0.031 0.000 0.197 214 D C 2.056 178.327 176.300 -0.048 0.000 0.987 214 D CA 1.202 55.210 54.000 0.013 0.000 0.829 214 D CB -0.102 40.807 40.800 0.182 0.000 0.961 214 D HN 0.281 nan 8.370 nan 0.000 0.460 215 Y N -0.603 119.425 120.300 -0.453 0.000 2.097 215 Y HA -0.197 4.371 4.550 0.030 0.000 0.282 215 Y C 1.757 177.368 175.900 -0.482 0.000 1.152 215 Y CA 1.940 59.621 58.100 -0.697 0.000 1.136 215 Y CB -0.563 37.390 38.460 -0.845 0.000 0.975 215 Y HN 0.104 nan 8.280 nan 0.000 0.498 216 W N -0.037 121.165 121.300 -0.164 0.000 2.678 216 W HA 0.045 4.729 4.660 0.040 0.000 0.256 216 W C 2.368 178.772 176.519 -0.192 0.000 1.280 216 W CA 0.605 57.812 57.345 -0.231 0.000 1.345 216 W CB -0.079 29.154 29.460 -0.379 0.000 1.118 216 W HN -0.133 nan 8.180 nan 0.000 0.629 217 R N 0.057 120.547 120.500 -0.016 0.000 2.189 217 R HA -0.034 4.325 4.340 0.031 0.000 0.218 217 R C 1.156 177.464 176.300 0.014 0.000 1.074 217 R CA 0.900 57.001 56.100 0.001 0.000 0.991 217 R CB -0.170 30.121 30.300 -0.016 0.000 0.883 217 R HN 0.158 nan 8.270 nan 0.000 0.457 218 N N -0.883 117.805 118.700 -0.021 0.000 2.171 218 N HA -0.048 4.711 4.740 0.031 0.000 0.212 218 N C -0.800 174.518 175.510 -0.320 0.000 1.184 218 N CA -0.087 52.916 53.050 -0.077 0.000 0.888 218 N CB 0.607 39.125 38.487 0.051 0.000 1.038 218 N HN 0.097 nan 8.380 nan 0.000 0.517 219 Y N 3.090 123.084 120.300 -0.511 0.000 2.544 219 Y HA -0.004 4.565 4.550 0.032 0.000 0.330 219 Y C 0.490 176.081 175.900 -0.515 0.000 1.136 219 Y CA 0.082 57.708 58.100 -0.791 0.000 1.417 219 Y CB 0.403 38.307 38.460 -0.926 0.000 1.229 219 Y HN -0.098 nan 8.280 nan 0.000 0.532 220 E N 5.616 125.318 120.200 -0.830 0.000 2.349 220 E HA 0.115 4.483 4.350 0.031 0.000 0.265 220 E C 0.789 177.211 176.600 -0.297 0.000 1.064 220 E CA -0.315 55.822 56.400 -0.439 0.000 0.886 220 E CB 0.997 30.430 29.700 -0.443 0.000 1.036 220 E HN 0.801 nan 8.360 nan 0.000 0.413 221 R N 0.166 120.673 120.500 0.012 0.000 2.152 221 R HA -0.062 4.297 4.340 0.031 0.000 0.232 221 R C 1.167 177.505 176.300 0.063 0.000 1.117 221 R CA 1.270 57.477 56.100 0.177 0.000 0.981 221 R CB -0.156 30.231 30.300 0.145 0.000 0.870 221 R HN 0.585 nan 8.270 nan 0.000 0.451 222 T N -4.717 109.800 114.554 -0.061 0.000 2.906 222 T HA 0.216 4.585 4.350 0.031 0.000 0.295 222 T C 0.807 175.433 174.700 -0.123 0.000 1.075 222 T CA -0.621 61.448 62.100 -0.053 0.000 1.005 222 T CB 1.881 70.728 68.868 -0.035 0.000 1.136 222 T HN -0.093 nan 8.240 nan 0.000 0.498 223 S N -0.014 115.639 115.700 -0.078 0.000 2.399 223 S HA -0.193 4.296 4.470 0.031 0.000 0.231 223 S C 1.832 176.373 174.600 -0.097 0.000 1.022 223 S CA 1.681 59.827 58.200 -0.090 0.000 0.983 223 S CB -0.740 62.438 63.200 -0.037 0.000 0.803 223 S HN 0.756 nan 8.310 nan 0.000 0.480 224 Q N 0.264 120.019 119.800 -0.076 0.000 2.096 224 Q HA -0.107 4.252 4.340 0.031 0.000 0.204 224 Q C 2.056 177.998 176.000 -0.098 0.000 0.982 224 Q CA 1.669 57.430 55.803 -0.070 0.000 0.850 224 Q CB -0.211 28.496 28.738 -0.051 0.000 0.901 224 Q HN 0.652 nan 8.270 nan 0.000 0.422 225 L N -0.471 120.674 121.223 -0.130 0.000 2.307 225 L HA 0.008 4.367 4.340 0.031 0.000 0.211 225 L C 2.442 179.160 176.870 -0.254 0.000 1.099 225 L CA 0.388 55.127 54.840 -0.169 0.000 0.816 225 L CB -0.158 41.799 42.059 -0.170 0.000 0.952 225 L HN 0.057 nan 8.230 nan 0.000 0.455 226 R N -0.209 120.111 120.500 -0.300 0.000 2.240 226 R HA -0.020 4.339 4.340 0.031 0.000 0.203 226 R C 1.717 177.854 176.300 -0.272 0.000 1.011 226 R CA 0.281 56.135 56.100 -0.411 0.000 1.007 226 R CB -0.173 29.834 30.300 -0.488 0.000 0.911 226 R HN 0.298 nan 8.270 nan 0.000 0.468 227 N N 1.520 120.115 118.700 -0.174 0.000 2.149 227 N HA -0.170 4.589 4.740 0.031 0.000 0.188 227 N C 1.209 176.666 175.510 -0.089 0.000 1.019 227 N CA 1.576 54.563 53.050 -0.105 0.000 0.857 227 N CB -0.153 38.288 38.487 -0.076 0.000 0.997 227 N HN 0.364 nan 8.380 nan 0.000 0.426 228 D N -1.037 119.298 120.400 -0.109 0.000 2.339 228 D HA 0.014 4.673 4.640 0.031 0.000 0.217 228 D C 1.134 177.382 176.300 -0.086 0.000 1.050 228 D CA 0.490 54.447 54.000 -0.073 0.000 0.856 228 D CB 0.516 41.278 40.800 -0.063 0.000 0.922 228 D HN 0.150 nan 8.370 nan 0.000 0.518 229 K N -1.085 119.195 120.400 -0.200 0.000 3.654 229 K HA 0.174 4.513 4.320 0.031 0.000 0.263 229 K C -0.876 175.547 176.600 -0.293 0.000 1.476 229 K CA -0.155 55.927 56.287 -0.342 0.000 1.369 229 K CB 0.924 33.048 32.500 -0.627 0.000 2.428 229 K HN 0.093 nan 8.250 nan 0.000 0.520 230 Y N -0.910 119.132 120.300 -0.429 0.000 2.552 230 Y HA 0.492 5.061 4.550 0.031 0.000 0.337 230 Y C -0.366 175.359 175.900 -0.290 0.000 1.094 230 Y CA -1.004 56.925 58.100 -0.286 0.000 1.028 230 Y CB 0.895 39.210 38.460 -0.242 0.000 1.321 230 Y HN 0.171 nan 8.280 nan 0.000 0.456 231 N N 1.185 119.914 118.700 0.047 0.000 2.273 231 N HA 0.057 4.816 4.740 0.031 0.000 0.192 231 N C -0.955 174.711 175.510 0.260 0.000 1.132 231 N CA 0.412 53.490 53.050 0.047 0.000 0.887 231 N CB 0.411 38.911 38.487 0.023 0.000 1.048 231 N HN 0.889 nan 8.380 nan 0.000 0.490 232 N N -0.896 117.997 118.700 0.322 0.000 2.934 232 N HA 0.134 4.893 4.740 0.031 0.000 0.253 232 N C 0.376 176.067 175.510 0.301 0.000 1.466 232 N CA -0.689 52.532 53.050 0.285 0.000 0.858 232 N CB 0.679 39.251 38.487 0.141 0.000 1.459 232 N HN -0.273 nan 8.380 nan 0.000 0.532 233 I N 0.342 120.966 120.570 0.089 0.000 2.264 233 I HA -0.194 3.995 4.170 0.031 0.000 0.248 233 I C 1.603 177.806 176.117 0.143 0.000 1.111 233 I CA 1.742 63.068 61.300 0.043 0.000 1.382 233 I CB -0.588 37.281 38.000 -0.218 0.000 1.060 233 I HN 0.640 nan 8.210 nan 0.000 0.418 234 S N 0.123 115.878 115.700 0.092 0.000 2.356 234 S HA -0.197 4.292 4.470 0.031 0.000 0.223 234 S C 1.863 176.525 174.600 0.103 0.000 1.032 234 S CA 1.609 59.856 58.200 0.077 0.000 1.005 234 S CB -0.354 62.873 63.200 0.047 0.000 0.867 234 S HN 0.568 nan 8.310 nan 0.000 0.449 235 E N -0.299 119.983 120.200 0.136 0.000 2.106 235 E HA -0.163 4.206 4.350 0.031 0.000 0.192 235 E C 1.860 178.562 176.600 0.170 0.000 0.984 235 E CA 1.106 57.601 56.400 0.157 0.000 0.806 235 E CB -0.227 29.579 29.700 0.177 0.000 0.750 235 E HN 0.683 nan 8.360 nan 0.000 0.458 236 Y N 1.734 122.017 120.300 -0.029 0.000 2.145 236 Y HA -0.171 4.399 4.550 0.033 0.000 0.286 236 Y C 2.134 178.053 175.900 0.031 0.000 1.145 236 Y CA 1.544 59.446 58.100 -0.331 0.000 1.148 236 Y CB -0.002 38.097 38.460 -0.602 0.000 0.981 236 Y HN -0.200 nan 8.280 nan 0.000 0.507 237 R N 0.212 120.699 120.500 -0.020 0.000 2.120 237 R HA -0.152 4.206 4.340 0.031 0.000 0.234 237 R C 1.885 178.181 176.300 -0.007 0.000 1.123 237 R CA 1.385 57.454 56.100 -0.052 0.000 0.975 237 R CB -0.273 30.078 30.300 0.086 0.000 0.866 237 R HN 0.417 nan 8.270 nan 0.000 0.446 238 N N -0.098 118.630 118.700 0.047 0.000 2.106 238 N HA -0.201 4.558 4.740 0.031 0.000 0.188 238 N C 1.257 176.852 175.510 0.142 0.000 1.029 238 N CA 1.022 54.122 53.050 0.084 0.000 0.848 238 N CB -0.517 38.011 38.487 0.067 0.000 1.007 238 N HN 0.287 nan 8.380 nan 0.000 0.423 239 W N 2.243 123.503 121.300 -0.066 0.000 2.318 239 W HA -0.095 4.585 4.660 0.033 0.000 0.313 239 W C 1.868 178.313 176.519 -0.124 0.000 1.221 239 W CA 1.127 58.434 57.345 -0.065 0.000 1.266 239 W CB -0.274 29.170 29.460 -0.026 0.000 1.150 239 W HN -0.072 nan 8.180 nan 0.000 0.496 240 I N -0.381 120.091 120.570 -0.164 0.000 2.179 240 I HA -0.326 3.862 4.170 0.031 0.000 0.242 240 I C 2.255 178.250 176.117 -0.203 0.000 1.088 240 I CA 1.755 62.862 61.300 -0.321 0.000 1.357 240 I CB -1.827 35.965 38.000 -0.347 0.000 1.051 240 I HN 0.088 nan 8.210 nan 0.000 0.409 241 Y N 1.989 122.185 120.300 -0.173 0.000 2.151 241 Y HA -0.233 4.336 4.550 0.031 0.000 0.284 241 Y C 2.723 178.545 175.900 -0.130 0.000 1.166 241 Y CA 1.797 59.825 58.100 -0.119 0.000 1.163 241 Y CB -0.185 38.233 38.460 -0.070 0.000 0.974 241 Y HN 0.053 nan 8.280 nan 0.000 0.511 242 R N -0.652 119.842 120.500 -0.010 0.000 2.276 242 R HA 0.095 4.454 4.340 0.031 0.000 0.203 242 R C 0.909 177.088 176.300 -0.202 0.000 1.017 242 R CA 0.768 56.827 56.100 -0.068 0.000 1.010 242 R CB -0.112 30.178 30.300 -0.016 0.000 0.900 242 R HN 0.515 nan 8.270 nan 0.000 0.469 243 G N 1.376 109.991 108.800 -0.308 0.000 2.173 243 G HA2 -0.246 3.733 3.960 0.031 0.000 0.174 243 G HA3 -0.246 3.733 3.960 0.031 0.000 0.174 243 G C -0.275 174.325 174.900 -0.500 0.000 1.025 243 G CA -0.268 44.633 45.100 -0.333 0.000 0.706 243 G HN 0.319 nan 8.290 nan 0.000 0.499 244 R N -1.142 118.838 120.500 -0.868 0.000 3.261 244 R HA -0.201 4.158 4.340 0.031 0.000 0.257 244 R C 0.620 176.265 176.300 -1.092 0.000 1.014 244 R CA 1.825 56.922 56.100 -1.671 0.000 0.681 244 R CB -1.775 27.861 30.300 -1.107 0.000 1.155 244 R HN 1.186 nan 8.270 nan 0.000 0.424 245 K N 0.000 119.903 120.400 -0.829 0.000 2.780 245 K HA 0.000 4.339 4.320 0.031 0.000 0.191 245 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 245 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543