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 3cq0_1_A DATA FIRST_RESID 12 DATA SEQUENCE ATSSLEQLKK AGTHVVADSG DFEAISKYEP QDSTTNPSLI LAASKLEKYA DATA SEQUENCE RFIDAAVEYG RKHGKTDHEK IENAMDKILV EFGTQILKVV PGRVSTEVDA DATA SEQUENCE RLSFDKKATV KKALHIIKLY KDAGVPKERV LIKIASTWEG IQAARELEVK DATA SEQUENCE HGIHCNMTLL FSFTQAVACA EANVTLISPF VGRIMDFYKA LXXXDYTAET DATA SEQUENCE DPGVLSVKKI YSYYKRHGYA TEVMAASFRN LDELKALAGI DNMTLPLNLL DATA SEQUENCE EQLYESTDPI ENKLNSESAK EEGVEKVSFI NDEPHFRYVL NEDQMATEKL DATA SEQUENCE SDGIRKFSAD IEALYKLVEE KMLEHHHH 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.559 177.584 -0.042 0.000 1.274 12 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 12 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 13 T N 2.682 117.213 114.554 -0.039 0.000 2.869 13 T HA 0.519 4.893 4.350 0.041 0.000 0.295 13 T C 1.026 175.693 174.700 -0.055 0.000 0.987 13 T CA 0.499 62.573 62.100 -0.045 0.000 1.109 13 T CB 0.874 69.722 68.868 -0.034 0.000 0.932 13 T HN 1.468 nan 8.240 nan 0.000 0.518 14 S N 2.558 118.213 115.700 -0.074 0.000 2.573 14 S HA 0.070 4.564 4.470 0.041 0.000 0.277 14 S C 1.555 176.123 174.600 -0.053 0.000 1.346 14 S CA -0.616 57.532 58.200 -0.086 0.000 1.034 14 S CB 0.606 63.722 63.200 -0.141 0.000 0.879 14 S HN 0.563 nan 8.310 nan 0.000 0.528 15 S N 1.243 116.916 115.700 -0.045 0.000 2.387 15 S HA -0.129 4.366 4.470 0.041 0.000 0.230 15 S C 1.654 176.235 174.600 -0.032 0.000 1.035 15 S CA 1.290 59.468 58.200 -0.037 0.000 1.014 15 S CB -0.762 62.417 63.200 -0.036 0.000 0.836 15 S HN 0.696 nan 8.310 nan 0.000 0.466 16 L N 1.998 123.215 121.223 -0.010 0.000 1.994 16 L HA -0.091 4.273 4.340 0.041 0.000 0.208 16 L C 2.302 179.176 176.870 0.006 0.000 1.071 16 L CA 2.141 56.990 54.840 0.016 0.000 0.745 16 L CB -0.774 41.350 42.059 0.109 0.000 0.892 16 L HN 0.342 nan 8.230 nan 0.000 0.431 17 E N -1.229 118.972 120.200 0.002 0.000 2.110 17 E HA -0.263 4.111 4.350 0.041 0.000 0.193 17 E C 2.116 178.702 176.600 -0.024 0.000 0.988 17 E CA 1.260 57.655 56.400 -0.007 0.000 0.804 17 E CB -0.135 29.558 29.700 -0.012 0.000 0.745 17 E HN 0.679 nan 8.360 nan 0.000 0.458 18 Q N -0.016 119.766 119.800 -0.030 0.000 2.084 18 Q HA -0.176 4.189 4.340 0.041 0.000 0.202 18 Q C 2.340 178.315 176.000 -0.042 0.000 0.978 18 Q CA 1.263 57.045 55.803 -0.035 0.000 0.844 18 Q CB -0.157 28.559 28.738 -0.035 0.000 0.898 18 Q HN 0.308 nan 8.270 nan 0.000 0.426 19 L N 1.402 122.596 121.223 -0.048 0.000 2.012 19 L HA -0.216 4.149 4.340 0.041 0.000 0.210 19 L C 1.848 178.680 176.870 -0.064 0.000 1.073 19 L CA 1.894 56.697 54.840 -0.062 0.000 0.748 19 L CB -0.245 41.768 42.059 -0.076 0.000 0.891 19 L HN 0.001 nan 8.230 nan 0.000 0.431 20 K N -0.519 119.847 120.400 -0.057 0.000 2.097 20 K HA -0.180 4.164 4.320 0.041 0.000 0.206 20 K C 2.086 178.636 176.600 -0.083 0.000 1.049 20 K CA 1.681 57.920 56.287 -0.079 0.000 0.933 20 K CB -0.183 32.283 32.500 -0.056 0.000 0.717 20 K HN 0.344 nan 8.250 nan 0.000 0.442 21 K N 0.455 120.822 120.400 -0.056 0.000 2.211 21 K HA -0.035 4.310 4.320 0.041 0.000 0.203 21 K C 1.978 178.551 176.600 -0.045 0.000 1.050 21 K CA 0.946 57.205 56.287 -0.047 0.000 0.945 21 K CB -0.005 32.475 32.500 -0.034 0.000 0.732 21 K HN 0.108 nan 8.250 nan 0.000 0.451 22 A N 0.483 123.275 122.820 -0.047 0.000 2.209 22 A HA 0.069 4.413 4.320 0.041 0.000 0.212 22 A C 1.425 178.984 177.584 -0.041 0.000 1.158 22 A CA 1.202 53.215 52.037 -0.040 0.000 0.742 22 A CB -0.345 18.628 19.000 -0.044 0.000 0.790 22 A HN 0.441 nan 8.150 nan 0.000 0.472 23 G N -2.482 106.282 108.800 -0.060 0.000 2.154 23 G HA2 -0.149 3.835 3.960 0.041 0.000 0.186 23 G HA3 -0.149 3.835 3.960 0.041 0.000 0.186 23 G C 0.199 175.056 174.900 -0.073 0.000 1.000 23 G CA 0.144 45.208 45.100 -0.061 0.000 0.664 23 G HN 0.543 nan 8.290 nan 0.000 0.513 24 T N 2.250 116.752 114.554 -0.086 0.000 2.767 24 T HA 0.497 4.871 4.350 0.041 0.000 0.284 24 T C -0.048 174.598 174.700 -0.090 0.000 0.973 24 T CA -0.387 61.681 62.100 -0.053 0.000 0.996 24 T CB 0.814 69.656 68.868 -0.043 0.000 0.927 24 T HN 0.266 nan 8.240 nan 0.000 0.456 25 H N 2.052 121.130 119.070 0.012 0.000 2.803 25 H HA 0.211 4.792 4.556 0.041 0.000 0.330 25 H C -0.060 175.271 175.328 0.004 0.000 1.057 25 H CA -0.016 56.039 56.048 0.012 0.000 1.458 25 H CB 0.870 30.643 29.762 0.018 0.000 1.470 25 H HN 0.254 nan 8.280 nan 0.000 0.560 26 V N 5.362 125.346 119.914 0.117 0.000 2.432 26 V HA 0.126 4.270 4.120 0.041 0.000 0.275 26 V C 0.279 176.413 176.094 0.067 0.000 1.043 26 V CA -0.440 61.894 62.300 0.057 0.000 0.925 26 V CB 1.466 33.309 31.823 0.033 0.000 0.985 26 V HN 0.411 nan 8.190 nan 0.000 0.466 27 V N 3.986 123.922 119.914 0.038 0.000 2.604 27 V HA 0.735 4.880 4.120 0.041 0.000 0.305 27 V C 0.247 176.347 176.094 0.010 0.000 1.043 27 V CA -0.726 61.592 62.300 0.030 0.000 0.888 27 V CB 1.934 33.775 31.823 0.029 0.000 0.995 27 V HN 0.949 nan 8.190 nan 0.000 0.429 28 A N 2.440 125.271 122.820 0.018 0.000 2.260 28 A HA 0.587 4.931 4.320 0.041 0.000 0.308 28 A C -0.356 177.231 177.584 0.005 0.000 1.254 28 A CA -0.293 51.751 52.037 0.010 0.000 0.874 28 A CB 0.325 19.360 19.000 0.058 0.000 1.153 28 A HN 0.833 nan 8.150 nan 0.000 0.527 29 D N 1.712 122.105 120.400 -0.012 0.000 2.479 29 D HA 0.485 5.149 4.640 0.041 0.000 0.218 29 D C -0.430 175.863 176.300 -0.010 0.000 1.131 29 D CA 0.752 54.745 54.000 -0.012 0.000 0.916 29 D CB 0.250 41.041 40.800 -0.015 0.000 1.022 29 D HN 0.418 nan 8.370 nan 0.000 0.515 30 S N 1.247 116.941 115.700 -0.010 0.000 2.580 30 S HA 0.505 5.000 4.470 0.041 0.000 0.281 30 S C 0.686 175.262 174.600 -0.040 0.000 1.129 30 S CA -0.349 57.843 58.200 -0.014 0.000 0.862 30 S CB 0.868 64.079 63.200 0.017 0.000 1.090 30 S HN 0.282 nan 8.310 nan 0.000 0.451 31 G N 1.085 109.820 108.800 -0.108 0.000 2.939 31 G HA2 0.115 4.099 3.960 0.041 0.000 0.210 31 G HA3 0.115 4.099 3.960 0.041 0.000 0.210 31 G C 0.190 175.006 174.900 -0.141 0.000 1.160 31 G CA 0.084 45.037 45.100 -0.245 0.000 0.770 31 G HN 0.648 nan 8.290 nan 0.000 0.543 32 D N 1.084 121.484 120.400 0.001 0.000 2.551 32 D HA 0.110 4.774 4.640 0.041 0.000 0.223 32 D C 1.598 177.937 176.300 0.065 0.000 1.144 32 D CA -1.085 52.982 54.000 0.111 0.000 1.025 32 D CB -0.504 40.357 40.800 0.102 0.000 1.085 32 D HN 0.288 nan 8.370 nan 0.000 0.506 33 F N 0.745 120.749 119.950 0.090 0.000 2.269 33 F HA -0.009 4.534 4.527 0.026 0.000 0.301 33 F C 1.604 177.464 175.800 0.100 0.000 1.082 33 F CA 0.572 58.602 58.000 0.051 0.000 1.360 33 F CB -0.533 38.450 39.000 -0.028 0.000 1.041 33 F HN 0.141 nan 8.300 nan 0.000 0.512 34 E N 0.800 120.838 120.200 -0.269 0.000 2.265 34 E HA -0.109 4.266 4.350 0.041 0.000 0.196 34 E C 2.135 178.721 176.600 -0.023 0.000 0.996 34 E CA 0.841 57.184 56.400 -0.095 0.000 0.832 34 E CB -0.221 29.387 29.700 -0.152 0.000 0.756 34 E HN 0.597 nan 8.360 nan 0.000 0.491 35 A N 0.766 123.585 122.820 -0.003 0.000 2.267 35 A HA 0.081 4.425 4.320 0.041 0.000 0.213 35 A C 1.955 179.548 177.584 0.015 0.000 1.192 35 A CA -0.100 51.935 52.037 -0.004 0.000 0.851 35 A CB -0.296 18.722 19.000 0.031 0.000 0.881 35 A HN 0.342 nan 8.150 nan 0.000 0.494 36 I N -2.766 117.843 120.570 0.065 0.000 3.462 36 I HA 0.013 4.208 4.170 0.041 0.000 0.290 36 I C 2.065 178.204 176.117 0.037 0.000 1.236 36 I CA 1.238 62.624 61.300 0.143 0.000 1.418 36 I CB -0.192 37.907 38.000 0.165 0.000 1.102 36 I HN 0.178 nan 8.210 nan 0.000 0.441 37 S N 3.003 118.687 115.700 -0.028 0.000 2.399 37 S HA -0.250 4.244 4.470 0.041 0.000 0.231 37 S C 2.085 176.605 174.600 -0.133 0.000 1.022 37 S CA 1.491 59.668 58.200 -0.039 0.000 0.983 37 S CB -0.686 62.508 63.200 -0.011 0.000 0.803 37 S HN 0.764 nan 8.310 nan 0.000 0.480 38 K N 0.119 120.309 120.400 -0.349 0.000 2.283 38 K HA -0.086 4.258 4.320 0.041 0.000 0.202 38 K C 1.203 177.555 176.600 -0.413 0.000 1.048 38 K CA 1.281 57.292 56.287 -0.459 0.000 0.948 38 K CB -0.601 31.479 32.500 -0.701 0.000 0.742 38 K HN 0.487 nan 8.250 nan 0.000 0.458 39 Y N 1.641 121.882 120.300 -0.100 0.000 2.529 39 Y HA 0.156 4.729 4.550 0.038 0.000 0.290 39 Y C -0.416 175.509 175.900 0.041 0.000 1.177 39 Y CA -0.093 58.000 58.100 -0.012 0.000 1.305 39 Y CB -0.311 38.129 38.460 -0.033 0.000 1.047 39 Y HN 0.130 nan 8.280 nan 0.000 0.522 40 E N 0.416 120.688 120.200 0.120 0.000 2.183 40 E HA -0.203 4.172 4.350 0.041 0.000 0.196 40 E C -2.528 174.140 176.600 0.113 0.000 1.364 40 E CA -0.180 56.279 56.400 0.098 0.000 0.700 40 E CB -1.106 28.646 29.700 0.088 0.000 1.106 40 E HN 0.322 nan 8.360 nan 0.000 0.347 41 P HA -0.043 nan 4.420 nan 0.000 0.274 41 P C 0.303 177.652 177.300 0.081 0.000 1.231 41 P CA -0.008 63.153 63.100 0.101 0.000 0.790 41 P CB 1.322 33.080 31.700 0.095 0.000 0.951 42 Q N 1.469 121.323 119.800 0.089 0.000 2.033 42 Q HA -0.027 4.337 4.340 0.041 0.000 0.196 42 Q C 0.139 176.143 176.000 0.006 0.000 0.970 42 Q CA 1.836 57.676 55.803 0.062 0.000 0.828 42 Q CB -0.051 28.744 28.738 0.095 0.000 0.895 42 Q HN 0.450 nan 8.270 nan 0.000 0.440 43 D N -1.184 119.218 120.400 0.004 0.000 2.553 43 D HA 0.398 5.063 4.640 0.041 0.000 0.249 43 D C -1.124 175.178 176.300 0.002 0.000 1.062 43 D CA -0.391 53.599 54.000 -0.017 0.000 1.085 43 D CB 1.549 42.327 40.800 -0.037 0.000 1.350 43 D HN 0.095 nan 8.370 nan 0.000 0.575 44 S N -0.715 114.979 115.700 -0.009 0.000 2.548 44 S HA 0.675 5.169 4.470 0.041 0.000 0.286 44 S C -1.033 173.561 174.600 -0.011 0.000 1.098 44 S CA -0.564 57.637 58.200 0.001 0.000 0.930 44 S CB 1.220 64.425 63.200 0.008 0.000 1.070 44 S HN 0.448 nan 8.310 nan 0.000 0.480 45 T N 0.838 115.387 114.554 -0.008 0.000 2.856 45 T HA 0.789 5.163 4.350 0.041 0.000 0.283 45 T C -0.055 174.627 174.700 -0.029 0.000 1.008 45 T CA -0.603 61.486 62.100 -0.017 0.000 0.997 45 T CB 1.272 70.132 68.868 -0.013 0.000 0.992 45 T HN 0.860 nan 8.240 nan 0.000 0.454 46 T N -0.097 114.430 114.554 -0.044 0.000 2.916 46 T HA 0.833 5.207 4.350 0.041 0.000 0.292 46 T C -0.789 173.848 174.700 -0.106 0.000 1.064 46 T CA -0.893 61.162 62.100 -0.074 0.000 1.011 46 T CB 1.714 70.531 68.868 -0.085 0.000 1.152 46 T HN 1.024 nan 8.240 nan 0.000 0.510 47 N N -0.914 117.695 118.700 -0.151 0.000 2.934 47 N HA 0.504 5.268 4.740 0.041 0.000 0.253 47 N C -2.834 172.501 175.510 -0.291 0.000 1.466 47 N CA -1.871 50.995 53.050 -0.305 0.000 0.858 47 N CB 0.612 38.883 38.487 -0.359 0.000 1.459 47 N HN 0.245 nan 8.380 nan 0.000 0.532 48 P HA -0.085 nan 4.420 nan 0.000 0.216 48 P C 0.716 178.020 177.300 0.006 0.000 1.150 48 P CA 1.645 64.644 63.100 -0.168 0.000 0.837 48 P CB 0.113 31.735 31.700 -0.131 0.000 0.786 49 S N -0.524 115.252 115.700 0.125 0.000 2.368 49 S HA -0.097 4.398 4.470 0.041 0.000 0.225 49 S C 1.871 176.506 174.600 0.058 0.000 1.030 49 S CA 1.116 59.416 58.200 0.167 0.000 0.999 49 S CB -1.159 62.203 63.200 0.270 0.000 0.844 49 S HN 0.129 nan 8.310 nan 0.000 0.459 50 L N 0.932 122.161 121.223 0.009 0.000 2.109 50 L HA -0.036 4.329 4.340 0.041 0.000 0.207 50 L C 2.205 178.989 176.870 -0.143 0.000 1.086 50 L CA 0.691 55.498 54.840 -0.055 0.000 0.760 50 L CB -0.476 41.542 42.059 -0.067 0.000 0.910 50 L HN 0.280 nan 8.230 nan 0.000 0.437 51 I N -0.317 120.159 120.570 -0.156 0.000 2.252 51 I HA -0.259 3.935 4.170 0.041 0.000 0.245 51 I C 2.518 178.571 176.117 -0.106 0.000 1.102 51 I CA 1.300 62.468 61.300 -0.219 0.000 1.385 51 I CB -0.795 37.133 38.000 -0.119 0.000 1.064 51 I HN 0.253 nan 8.210 nan 0.000 0.414 52 L N 1.587 122.798 121.223 -0.019 0.000 2.012 52 L HA -0.156 4.209 4.340 0.041 0.000 0.210 52 L C 2.618 179.511 176.870 0.037 0.000 1.073 52 L CA 2.316 57.179 54.840 0.038 0.000 0.748 52 L CB -0.876 41.221 42.059 0.064 0.000 0.891 52 L HN 0.187 nan 8.230 nan 0.000 0.431 53 A N -0.522 122.306 122.820 0.014 0.000 1.883 53 A HA -0.139 4.206 4.320 0.041 0.000 0.217 53 A C 2.441 180.047 177.584 0.037 0.000 1.186 53 A CA 2.093 54.145 52.037 0.025 0.000 0.624 53 A CB -1.273 17.736 19.000 0.015 0.000 0.822 53 A HN 0.603 nan 8.150 nan 0.000 0.444 54 A N -0.818 121.981 122.820 -0.034 0.000 1.930 54 A HA -0.024 4.320 4.320 0.041 0.000 0.217 54 A C 2.377 180.124 177.584 0.272 0.000 1.175 54 A CA 1.880 53.930 52.037 0.021 0.000 0.627 54 A CB -0.800 17.912 19.000 -0.480 0.000 0.815 54 A HN 0.441 nan 8.150 nan 0.000 0.443 55 S N -0.257 115.565 115.700 0.204 0.000 2.442 55 S HA -0.120 4.375 4.470 0.041 0.000 0.236 55 S C 1.746 176.500 174.600 0.256 0.000 1.007 55 S CA 1.528 59.937 58.200 0.348 0.000 0.965 55 S CB -0.168 63.187 63.200 0.258 0.000 0.773 55 S HN 0.639 nan 8.310 nan 0.000 0.504 56 K N 0.542 121.049 120.400 0.179 0.000 2.365 56 K HA 0.151 4.495 4.320 0.041 0.000 0.197 56 K C 0.017 176.689 176.600 0.121 0.000 1.042 56 K CA 0.233 56.598 56.287 0.130 0.000 0.987 56 K CB -0.049 32.505 32.500 0.091 0.000 0.779 56 K HN 0.311 nan 8.250 nan 0.000 0.484 57 L N 1.898 123.213 121.223 0.152 0.000 2.418 57 L HA 0.027 4.391 4.340 0.041 0.000 0.274 57 L C 1.620 178.526 176.870 0.060 0.000 1.135 57 L CA -0.048 54.834 54.840 0.070 0.000 0.870 57 L CB 0.696 42.757 42.059 0.004 0.000 1.154 57 L HN 0.202 nan 8.230 nan 0.000 0.462 58 E N 3.566 123.770 120.200 0.008 0.000 2.160 58 E HA -0.242 4.132 4.350 0.041 0.000 0.195 58 E C 1.817 178.407 176.600 -0.016 0.000 0.991 58 E CA 1.591 57.997 56.400 0.009 0.000 0.810 58 E CB 0.225 29.919 29.700 -0.009 0.000 0.742 58 E HN 0.686 nan 8.360 nan 0.000 0.466 59 K N -0.681 119.648 120.400 -0.119 0.000 2.280 59 K HA -0.163 4.182 4.320 0.041 0.000 0.202 59 K C 0.753 177.324 176.600 -0.048 0.000 1.047 59 K CA 1.160 57.341 56.287 -0.176 0.000 0.942 59 K CB -0.116 32.172 32.500 -0.353 0.000 0.739 59 K HN 0.181 nan 8.250 nan 0.000 0.457 60 Y N 0.560 120.965 120.300 0.174 0.000 2.485 60 Y HA 0.395 4.968 4.550 0.039 0.000 0.260 60 Y C 2.139 178.159 175.900 0.200 0.000 1.173 60 Y CA -0.953 57.345 58.100 0.331 0.000 1.252 60 Y CB -0.009 38.744 38.460 0.489 0.000 1.123 60 Y HN 0.149 nan 8.280 nan 0.000 0.524 61 A N 1.250 124.194 122.820 0.206 0.000 1.958 61 A HA -0.281 4.063 4.320 0.041 0.000 0.221 61 A C 2.462 180.063 177.584 0.027 0.000 1.178 61 A CA 2.176 54.279 52.037 0.111 0.000 0.642 61 A CB -0.533 18.501 19.000 0.057 0.000 0.816 61 A HN 0.578 nan 8.150 nan 0.000 0.453 62 R N -1.673 118.762 120.500 -0.108 0.000 2.148 62 R HA -0.054 4.310 4.340 0.041 0.000 0.227 62 R C 1.664 177.772 176.300 -0.320 0.000 1.103 62 R CA 1.743 57.685 56.100 -0.263 0.000 0.983 62 R CB -0.678 29.374 30.300 -0.413 0.000 0.874 62 R HN 0.467 nan 8.270 nan 0.000 0.451 63 F N 1.197 121.126 119.950 -0.034 0.000 2.234 63 F HA 0.027 4.577 4.527 0.038 0.000 0.296 63 F C 2.271 177.977 175.800 -0.156 0.000 1.089 63 F CA 0.252 58.147 58.000 -0.176 0.000 1.343 63 F CB -0.073 38.677 39.000 -0.416 0.000 1.040 63 F HN -0.125 nan 8.300 nan 0.000 0.498 64 I N 0.322 120.946 120.570 0.089 0.000 2.226 64 I HA -0.248 3.947 4.170 0.041 0.000 0.245 64 I C 1.860 177.993 176.117 0.028 0.000 1.100 64 I CA 1.402 62.742 61.300 0.066 0.000 1.374 64 I CB -1.258 36.814 38.000 0.120 0.000 1.057 64 I HN 0.124 nan 8.210 nan 0.000 0.413 65 D N 1.267 121.702 120.400 0.057 0.000 2.117 65 D HA -0.121 4.544 4.640 0.041 0.000 0.197 65 D C 2.301 178.646 176.300 0.074 0.000 0.987 65 D CA 1.674 55.749 54.000 0.126 0.000 0.829 65 D CB -0.087 40.800 40.800 0.144 0.000 0.961 65 D HN 0.309 nan 8.370 nan 0.000 0.460 66 A N 0.922 123.756 122.820 0.024 0.000 1.933 66 A HA -0.064 4.280 4.320 0.041 0.000 0.218 66 A C 2.297 179.898 177.584 0.028 0.000 1.175 66 A CA 2.260 54.310 52.037 0.023 0.000 0.628 66 A CB -0.643 18.356 19.000 -0.002 0.000 0.814 66 A HN 0.245 nan 8.150 nan 0.000 0.444 67 A N -0.697 122.118 122.820 -0.007 0.000 1.898 67 A HA 0.054 4.398 4.320 0.041 0.000 0.216 67 A C 2.218 179.803 177.584 0.003 0.000 1.181 67 A CA 1.623 53.653 52.037 -0.011 0.000 0.620 67 A CB -0.859 18.115 19.000 -0.044 0.000 0.819 67 A HN 0.361 nan 8.150 nan 0.000 0.442 68 V N 0.225 120.073 119.914 -0.110 0.000 2.343 68 V HA -0.261 3.884 4.120 0.041 0.000 0.247 68 V C 2.610 178.567 176.094 -0.229 0.000 1.051 68 V CA 2.484 64.617 62.300 -0.277 0.000 1.036 68 V CB -0.693 30.744 31.823 -0.642 0.000 0.654 68 V HN 0.791 nan 8.190 nan 0.000 0.451 69 E N -0.144 119.987 120.200 -0.114 0.000 2.058 69 E HA -0.291 4.084 4.350 0.041 0.000 0.194 69 E C 2.089 178.713 176.600 0.040 0.000 0.997 69 E CA 1.930 58.331 56.400 0.002 0.000 0.801 69 E CB -0.573 29.175 29.700 0.080 0.000 0.746 69 E HN 0.662 nan 8.360 nan 0.000 0.450 70 Y N 0.241 120.531 120.300 -0.016 0.000 2.128 70 Y HA -0.145 4.430 4.550 0.042 0.000 0.284 70 Y C 2.188 178.149 175.900 0.101 0.000 1.154 70 Y CA 2.366 60.503 58.100 0.062 0.000 1.149 70 Y CB -0.780 37.702 38.460 0.037 0.000 0.976 70 Y HN 0.153 nan 8.280 nan 0.000 0.505 71 G N -0.089 108.793 108.800 0.136 0.000 2.418 71 G HA2 -0.241 3.744 3.960 0.041 0.000 0.217 71 G HA3 -0.241 3.744 3.960 0.041 0.000 0.217 71 G C 1.750 176.622 174.900 -0.047 0.000 1.158 71 G CA 0.799 45.921 45.100 0.037 0.000 0.771 71 G HN 0.353 nan 8.290 nan 0.000 0.545 72 R N 0.186 120.638 120.500 -0.080 0.000 2.091 72 R HA -0.056 4.308 4.340 0.041 0.000 0.238 72 R C 2.542 178.789 176.300 -0.088 0.000 1.136 72 R CA 1.476 57.531 56.100 -0.075 0.000 0.959 72 R CB -0.255 29.979 30.300 -0.111 0.000 0.856 72 R HN 0.358 nan 8.270 nan 0.000 0.437 73 K N -0.030 120.272 120.400 -0.163 0.000 2.057 73 K HA -0.182 4.162 4.320 0.041 0.000 0.207 73 K C 1.423 177.775 176.600 -0.414 0.000 1.049 73 K CA 1.735 57.836 56.287 -0.310 0.000 0.931 73 K CB 0.022 32.259 32.500 -0.438 0.000 0.714 73 K HN 0.319 nan 8.250 nan 0.000 0.440 74 H N -1.138 117.781 119.070 -0.251 0.000 2.547 74 H HA 0.202 4.783 4.556 0.041 0.000 0.272 74 H C 0.654 175.909 175.328 -0.120 0.000 0.971 74 H CA 0.427 56.342 56.048 -0.220 0.000 1.245 74 H CB 0.566 30.122 29.762 -0.343 0.000 1.440 74 H HN 0.221 nan 8.280 nan 0.000 0.540 75 G N -0.038 108.760 108.800 -0.002 0.000 2.425 75 G HA2 0.225 4.209 3.960 0.041 0.000 0.302 75 G HA3 0.225 4.209 3.960 0.041 0.000 0.302 75 G C 0.457 175.357 174.900 0.001 0.000 1.159 75 G CA -0.428 44.674 45.100 0.003 0.000 0.865 75 G HN 0.232 nan 8.290 nan 0.000 0.515 76 K N -0.407 120.000 120.400 0.013 0.000 2.216 76 K HA 0.080 4.425 4.320 0.041 0.000 0.207 76 K C 1.646 178.260 176.600 0.024 0.000 1.041 76 K CA 0.807 57.102 56.287 0.012 0.000 0.966 76 K CB -0.039 32.467 32.500 0.010 0.000 0.955 76 K HN 0.620 nan 8.250 nan 0.000 0.468 77 T N 0.020 114.600 114.554 0.044 0.000 2.860 77 T HA 0.050 4.425 4.350 0.041 0.000 0.299 77 T C 0.601 175.344 174.700 0.072 0.000 1.045 77 T CA -0.492 61.646 62.100 0.063 0.000 1.071 77 T CB 0.887 69.817 68.868 0.104 0.000 0.985 77 T HN 0.048 nan 8.240 nan 0.000 0.537 78 D N 0.011 120.456 120.400 0.076 0.000 2.149 78 D HA -0.137 4.527 4.640 0.041 0.000 0.198 78 D C 1.668 178.017 176.300 0.082 0.000 0.990 78 D CA 1.696 55.744 54.000 0.080 0.000 0.839 78 D CB -0.562 40.283 40.800 0.076 0.000 0.948 78 D HN 0.914 nan 8.370 nan 0.000 0.460 79 H N 1.124 120.233 119.070 0.064 0.000 2.290 79 H HA -0.082 4.500 4.556 0.044 0.000 0.298 79 H C 1.815 177.187 175.328 0.074 0.000 1.087 79 H CA 2.060 58.180 56.048 0.119 0.000 1.291 79 H CB 0.020 29.879 29.762 0.161 0.000 1.369 79 H HN 0.159 nan 8.280 nan 0.000 0.492 80 E N 0.187 120.384 120.200 -0.006 0.000 2.085 80 E HA -0.177 4.197 4.350 0.041 0.000 0.194 80 E C 2.232 178.787 176.600 -0.076 0.000 0.994 80 E CA 1.266 57.628 56.400 -0.063 0.000 0.801 80 E CB 0.022 29.734 29.700 0.020 0.000 0.743 80 E HN 0.506 nan 8.360 nan 0.000 0.453 81 K N 0.435 120.809 120.400 -0.043 0.000 2.032 81 K HA -0.159 4.185 4.320 0.041 0.000 0.209 81 K C 2.163 178.702 176.600 -0.102 0.000 1.048 81 K CA 1.252 57.512 56.287 -0.046 0.000 0.927 81 K CB -0.180 32.317 32.500 -0.006 0.000 0.712 81 K HN 0.121 nan 8.250 nan 0.000 0.441 82 I N 1.244 121.705 120.570 -0.183 0.000 2.179 82 I HA -0.246 3.948 4.170 0.041 0.000 0.242 82 I C 2.377 178.350 176.117 -0.241 0.000 1.088 82 I CA 1.170 62.287 61.300 -0.305 0.000 1.357 82 I CB -0.177 37.440 38.000 -0.638 0.000 1.051 82 I HN 0.151 nan 8.210 nan 0.000 0.409 83 E N 0.736 120.798 120.200 -0.230 0.000 2.077 83 E HA -0.183 4.192 4.350 0.041 0.000 0.193 83 E C 1.882 178.456 176.600 -0.043 0.000 0.989 83 E CA 0.964 57.289 56.400 -0.125 0.000 0.800 83 E CB -0.444 29.143 29.700 -0.189 0.000 0.746 83 E HN 0.512 nan 8.360 nan 0.000 0.452 84 N N 0.888 119.574 118.700 -0.023 0.000 2.120 84 N HA -0.128 4.636 4.740 0.041 0.000 0.188 84 N C 1.824 177.415 175.510 0.134 0.000 1.024 84 N CA 1.310 54.412 53.050 0.087 0.000 0.852 84 N CB -0.155 38.389 38.487 0.094 0.000 1.003 84 N HN 0.111 nan 8.380 nan 0.000 0.424 85 A N 1.382 124.237 122.820 0.058 0.000 1.902 85 A HA -0.104 4.240 4.320 0.041 0.000 0.217 85 A C 2.308 179.892 177.584 -0.001 0.000 1.181 85 A CA 1.247 53.306 52.037 0.036 0.000 0.623 85 A CB -0.459 18.514 19.000 -0.045 0.000 0.818 85 A HN 0.221 nan 8.150 nan 0.000 0.443 86 M N -0.443 119.150 119.600 -0.011 0.000 2.117 86 M HA -0.151 4.353 4.480 0.041 0.000 0.262 86 M C 1.537 177.837 176.300 -0.000 0.000 1.065 86 M CA 1.586 56.889 55.300 0.005 0.000 1.114 86 M CB -0.677 31.936 32.600 0.022 0.000 1.361 86 M HN 0.287 nan 8.290 nan 0.000 0.408 87 D N 0.758 121.161 120.400 0.004 0.000 2.104 87 D HA -0.174 4.490 4.640 0.041 0.000 0.194 87 D C 1.922 178.145 176.300 -0.129 0.000 0.994 87 D CA 1.448 55.436 54.000 -0.021 0.000 0.830 87 D CB -0.319 40.521 40.800 0.066 0.000 0.959 87 D HN 0.154 nan 8.370 nan 0.000 0.452 88 K N 0.808 121.114 120.400 -0.157 0.000 2.148 88 K HA -0.014 4.331 4.320 0.041 0.000 0.204 88 K C 2.096 178.564 176.600 -0.221 0.000 1.050 88 K CA 0.489 56.588 56.287 -0.313 0.000 0.942 88 K CB -0.424 31.845 32.500 -0.384 0.000 0.724 88 K HN 0.148 nan 8.250 nan 0.000 0.446 89 I N 0.394 120.904 120.570 -0.100 0.000 2.163 89 I HA -0.324 3.871 4.170 0.041 0.000 0.243 89 I C 1.982 178.119 176.117 0.034 0.000 1.085 89 I CA 1.205 62.494 61.300 -0.017 0.000 1.347 89 I CB -0.295 37.762 38.000 0.094 0.000 1.044 89 I HN 0.131 nan 8.210 nan 0.000 0.408 90 L N -0.072 121.149 121.223 -0.004 0.000 2.013 90 L HA -0.231 4.134 4.340 0.041 0.000 0.212 90 L C 2.568 179.372 176.870 -0.110 0.000 1.073 90 L CA 1.272 56.107 54.840 -0.008 0.000 0.753 90 L CB -0.797 41.232 42.059 -0.051 0.000 0.890 90 L HN 0.137 nan 8.230 nan 0.000 0.432 91 V N -0.820 118.902 119.914 -0.320 0.000 2.453 91 V HA -0.162 3.982 4.120 0.041 0.000 0.247 91 V C 2.523 178.383 176.094 -0.391 0.000 1.048 91 V CA 1.269 63.202 62.300 -0.611 0.000 1.049 91 V CB -0.407 30.922 31.823 -0.822 0.000 0.672 91 V HN 0.377 nan 8.190 nan 0.000 0.457 92 E N 0.073 120.075 120.200 -0.330 0.000 2.038 92 E HA -0.226 4.148 4.350 0.041 0.000 0.195 92 E C 2.131 178.426 176.600 -0.508 0.000 1.000 92 E CA 1.746 57.924 56.400 -0.370 0.000 0.803 92 E CB -0.411 29.078 29.700 -0.352 0.000 0.750 92 E HN 0.639 nan 8.360 nan 0.000 0.448 93 F N 0.635 120.375 119.950 -0.350 0.000 2.134 93 F HA -0.105 4.439 4.527 0.029 0.000 0.299 93 F C 2.528 178.127 175.800 -0.336 0.000 1.097 93 F CA 1.065 58.825 58.000 -0.401 0.000 1.264 93 F CB -0.467 38.396 39.000 -0.230 0.000 1.001 93 F HN 0.128 nan 8.300 nan 0.000 0.479 94 G N -0.839 107.973 108.800 0.018 0.000 2.418 94 G HA2 -0.215 3.769 3.960 0.041 0.000 0.217 94 G HA3 -0.215 3.769 3.960 0.041 0.000 0.217 94 G C 1.663 176.588 174.900 0.042 0.000 1.158 94 G CA 1.448 46.615 45.100 0.112 0.000 0.771 94 G HN 0.261 nan 8.290 nan 0.000 0.545 95 T N 0.893 115.444 114.554 -0.004 0.000 2.746 95 T HA -0.110 4.265 4.350 0.041 0.000 0.267 95 T C 2.505 177.057 174.700 -0.247 0.000 1.039 95 T CA 1.365 63.422 62.100 -0.071 0.000 1.142 95 T CB -0.153 68.654 68.868 -0.102 0.000 0.866 95 T HN 0.139 nan 8.240 nan 0.000 0.444 96 Q N 0.518 120.015 119.800 -0.505 0.000 2.084 96 Q HA 0.061 4.426 4.340 0.041 0.000 0.202 96 Q C 2.436 178.051 176.000 -0.642 0.000 0.978 96 Q CA 1.087 56.386 55.803 -0.840 0.000 0.844 96 Q CB -0.599 27.001 28.738 -1.897 0.000 0.898 96 Q HN 0.541 nan 8.270 nan 0.000 0.426 97 I N 0.511 120.816 120.570 -0.442 0.000 2.226 97 I HA -0.274 3.920 4.170 0.041 0.000 0.245 97 I C 2.070 178.124 176.117 -0.105 0.000 1.100 97 I CA 0.899 62.101 61.300 -0.162 0.000 1.374 97 I CB -0.210 37.755 38.000 -0.059 0.000 1.057 97 I HN 0.120 nan 8.210 nan 0.000 0.413 98 L N 0.255 121.407 121.223 -0.119 0.000 2.362 98 L HA -0.155 4.209 4.340 0.041 0.000 0.219 98 L C 2.184 179.010 176.870 -0.074 0.000 1.134 98 L CA 0.987 55.773 54.840 -0.090 0.000 0.807 98 L CB -0.448 41.552 42.059 -0.098 0.000 0.927 98 L HN 0.197 nan 8.230 nan 0.000 0.447 99 K N -0.790 119.555 120.400 -0.091 0.000 2.366 99 K HA -0.016 4.328 4.320 0.041 0.000 0.198 99 K C 1.774 178.363 176.600 -0.018 0.000 1.044 99 K CA 0.591 56.844 56.287 -0.056 0.000 0.973 99 K CB 0.300 32.758 32.500 -0.069 0.000 0.767 99 K HN 0.149 nan 8.250 nan 0.000 0.475 100 V N 0.808 120.717 119.914 -0.010 0.000 3.085 100 V HA -0.005 4.140 4.120 0.041 0.000 0.245 100 V C 0.662 176.771 176.094 0.025 0.000 1.114 100 V CA 0.139 62.459 62.300 0.033 0.000 1.108 100 V CB 0.979 32.855 31.823 0.088 0.000 0.798 100 V HN 0.074 nan 8.190 nan 0.000 0.471 101 V N -1.354 118.565 119.914 0.008 0.000 2.612 101 V HA 0.516 4.660 4.120 0.041 0.000 0.301 101 V C -1.366 174.723 176.094 -0.009 0.000 1.046 101 V CA -1.583 60.721 62.300 0.007 0.000 0.946 101 V CB 1.246 33.072 31.823 0.005 0.000 1.003 101 V HN 0.131 nan 8.190 nan 0.000 0.459 102 P HA 0.173 nan 4.420 nan 0.000 0.231 102 P C 0.822 178.100 177.300 -0.036 0.000 1.168 102 P CA 1.199 64.291 63.100 -0.014 0.000 0.779 102 P CB 0.386 32.086 31.700 0.001 0.000 0.844 103 G N 0.218 108.991 108.800 -0.045 0.000 3.434 103 G HA2 0.349 4.334 3.960 0.041 0.000 0.192 103 G HA3 0.349 4.334 3.960 0.041 0.000 0.192 103 G C -0.067 174.780 174.900 -0.087 0.000 1.704 103 G CA -0.384 44.672 45.100 -0.074 0.000 0.936 103 G HN 0.062 nan 8.290 nan 0.000 0.623 104 R N -1.733 118.710 120.500 -0.094 0.000 2.828 104 R HA 0.679 5.044 4.340 0.041 0.000 0.264 104 R C -1.457 174.786 176.300 -0.096 0.000 1.022 104 R CA -0.673 55.360 56.100 -0.112 0.000 1.021 104 R CB 2.315 32.544 30.300 -0.118 0.000 1.163 104 R HN 0.290 nan 8.270 nan 0.000 0.494 105 V N 0.554 120.394 119.914 -0.122 0.000 2.604 105 V HA 0.397 4.541 4.120 0.041 0.000 0.305 105 V C -0.878 175.167 176.094 -0.083 0.000 1.043 105 V CA -0.437 61.810 62.300 -0.089 0.000 0.888 105 V CB 2.220 33.995 31.823 -0.080 0.000 0.995 105 V HN 0.780 nan 8.190 nan 0.000 0.429 106 S N 4.080 119.754 115.700 -0.044 0.000 2.475 106 S HA 0.570 5.065 4.470 0.041 0.000 0.281 106 S C -0.226 174.367 174.600 -0.013 0.000 1.198 106 S CA -0.291 57.891 58.200 -0.030 0.000 1.063 106 S CB 1.128 64.315 63.200 -0.021 0.000 0.972 106 S HN 0.867 nan 8.310 nan 0.000 0.486 107 T N 3.036 117.594 114.554 0.007 0.000 2.809 107 T HA 0.298 4.672 4.350 0.041 0.000 0.284 107 T C -0.457 174.241 174.700 -0.003 0.000 0.992 107 T CA -0.569 61.551 62.100 0.033 0.000 0.957 107 T CB 1.288 70.247 68.868 0.152 0.000 0.942 107 T HN 0.594 nan 8.240 nan 0.000 0.439 108 E N 2.689 122.860 120.200 -0.049 0.000 2.227 108 E HA 0.386 4.761 4.350 0.041 0.000 0.282 108 E C -0.347 176.217 176.600 -0.060 0.000 1.015 108 E CA -0.609 55.743 56.400 -0.081 0.000 0.823 108 E CB 0.835 30.429 29.700 -0.176 0.000 1.081 108 E HN 0.323 nan 8.360 nan 0.000 0.396 109 V N 4.442 124.329 119.914 -0.045 0.000 2.585 109 V HA -0.105 4.039 4.120 0.041 0.000 0.296 109 V C 0.437 176.509 176.094 -0.036 0.000 1.035 109 V CA -0.056 62.226 62.300 -0.030 0.000 1.084 109 V CB 0.821 32.627 31.823 -0.028 0.000 0.953 109 V HN 0.809 nan 8.190 nan 0.000 0.483 110 D N 4.210 124.601 120.400 -0.015 0.000 3.061 110 D HA -0.114 4.551 4.640 0.041 0.000 0.226 110 D C 1.112 177.412 176.300 -0.000 0.000 1.168 110 D CA 0.862 54.863 54.000 0.001 0.000 0.822 110 D CB 0.778 41.591 40.800 0.022 0.000 1.152 110 D HN 0.709 nan 8.370 nan 0.000 0.555 111 A N 5.313 128.141 122.820 0.013 0.000 2.067 111 A HA -0.167 4.178 4.320 0.041 0.000 0.219 111 A C 2.104 179.702 177.584 0.023 0.000 1.158 111 A CA 0.988 53.043 52.037 0.029 0.000 0.661 111 A CB -0.117 18.959 19.000 0.128 0.000 0.801 111 A HN 0.700 nan 8.150 nan 0.000 0.452 112 R N -0.511 120.018 120.500 0.050 0.000 2.241 112 R HA 0.017 4.381 4.340 0.041 0.000 0.224 112 R C 0.840 177.177 176.300 0.062 0.000 1.101 112 R CA 0.897 57.038 56.100 0.068 0.000 0.995 112 R CB -0.335 30.009 30.300 0.072 0.000 0.870 112 R HN 0.494 nan 8.270 nan 0.000 0.463 113 L N 0.022 121.257 121.223 0.020 0.000 2.653 113 L HA 0.133 4.497 4.340 0.041 0.000 0.231 113 L C 1.328 178.166 176.870 -0.054 0.000 1.153 113 L CA -0.052 54.795 54.840 0.013 0.000 0.933 113 L CB 0.316 42.380 42.059 0.009 0.000 1.175 113 L HN 0.048 nan 8.230 nan 0.000 0.473 114 S N 0.322 115.917 115.700 -0.176 0.000 2.440 114 S HA -0.084 4.410 4.470 0.041 0.000 0.238 114 S C 1.150 175.431 174.600 -0.530 0.000 1.010 114 S CA 1.475 59.423 58.200 -0.420 0.000 0.972 114 S CB -0.191 62.614 63.200 -0.658 0.000 0.774 114 S HN 0.428 nan 8.310 nan 0.000 0.501 115 F N 0.612 120.593 119.950 0.052 0.000 2.668 115 F HA 0.357 4.910 4.527 0.044 0.000 0.301 115 F C 0.336 176.168 175.800 0.054 0.000 1.106 115 F CA -0.540 57.497 58.000 0.061 0.000 1.289 115 F CB 0.623 39.659 39.000 0.061 0.000 1.006 115 F HN -0.034 nan 8.300 nan 0.000 0.535 116 D N 1.183 121.661 120.400 0.129 0.000 2.389 116 D HA 0.095 4.759 4.640 0.041 0.000 0.256 116 D C 0.869 177.194 176.300 0.043 0.000 1.239 116 D CA -0.092 53.965 54.000 0.095 0.000 0.925 116 D CB 1.101 41.951 40.800 0.084 0.000 1.145 116 D HN 0.089 nan 8.370 nan 0.000 0.542 117 K N 3.426 123.850 120.400 0.040 0.000 2.002 117 K HA -0.183 4.161 4.320 0.041 0.000 0.209 117 K C 1.706 178.307 176.600 0.001 0.000 1.048 117 K CA 1.109 57.395 56.287 -0.001 0.000 0.930 117 K CB 0.219 32.712 32.500 -0.012 0.000 0.714 117 K HN 0.211 nan 8.250 nan 0.000 0.438 118 K N 0.167 120.578 120.400 0.018 0.000 2.032 118 K HA -0.155 4.190 4.320 0.041 0.000 0.209 118 K C 1.951 178.557 176.600 0.011 0.000 1.048 118 K CA 1.524 57.821 56.287 0.017 0.000 0.927 118 K CB -0.269 32.246 32.500 0.025 0.000 0.712 118 K HN 0.249 nan 8.250 nan 0.000 0.441 119 A N 0.237 123.066 122.820 0.016 0.000 1.930 119 A HA -0.107 4.238 4.320 0.041 0.000 0.217 119 A C 2.174 179.758 177.584 0.000 0.000 1.175 119 A CA 2.024 54.068 52.037 0.011 0.000 0.627 119 A CB -0.910 18.104 19.000 0.023 0.000 0.815 119 A HN 0.465 nan 8.150 nan 0.000 0.443 120 T N -0.327 114.224 114.554 -0.005 0.000 2.746 120 T HA -0.111 4.263 4.350 0.041 0.000 0.267 120 T C 1.894 176.580 174.700 -0.023 0.000 1.039 120 T CA 1.552 63.641 62.100 -0.019 0.000 1.142 120 T CB -0.401 68.446 68.868 -0.035 0.000 0.866 120 T HN 0.152 nan 8.240 nan 0.000 0.444 121 V N 1.443 121.343 119.914 -0.022 0.000 2.287 121 V HA -0.212 3.933 4.120 0.041 0.000 0.248 121 V C 2.437 178.501 176.094 -0.050 0.000 1.053 121 V CA 1.711 63.993 62.300 -0.030 0.000 1.027 121 V CB -0.472 31.350 31.823 -0.001 0.000 0.646 121 V HN 0.466 nan 8.190 nan 0.000 0.447 122 K N -0.146 120.236 120.400 -0.030 0.000 2.057 122 K HA -0.209 4.136 4.320 0.041 0.000 0.206 122 K C 2.248 178.846 176.600 -0.004 0.000 1.050 122 K CA 1.406 57.676 56.287 -0.028 0.000 0.935 122 K CB -0.203 32.286 32.500 -0.018 0.000 0.715 122 K HN 0.195 nan 8.250 nan 0.000 0.439 123 K N 1.231 121.633 120.400 0.003 0.000 2.057 123 K HA -0.094 4.250 4.320 0.041 0.000 0.207 123 K C 1.870 178.495 176.600 0.041 0.000 1.049 123 K CA 1.533 57.840 56.287 0.033 0.000 0.931 123 K CB -0.391 32.119 32.500 0.017 0.000 0.714 123 K HN 0.144 nan 8.250 nan 0.000 0.440 124 A N 0.563 123.383 122.820 -0.001 0.000 1.902 124 A HA -0.131 4.213 4.320 0.041 0.000 0.217 124 A C 2.236 179.802 177.584 -0.030 0.000 1.181 124 A CA 1.654 53.682 52.037 -0.015 0.000 0.623 124 A CB -0.753 18.226 19.000 -0.035 0.000 0.818 124 A HN 0.321 nan 8.150 nan 0.000 0.443 125 L N -1.649 119.532 121.223 -0.069 0.000 2.042 125 L HA -0.234 4.131 4.340 0.041 0.000 0.210 125 L C 2.667 179.525 176.870 -0.021 0.000 1.076 125 L CA 1.886 56.665 54.840 -0.101 0.000 0.749 125 L CB -0.598 41.355 42.059 -0.175 0.000 0.893 125 L HN 0.647 nan 8.230 nan 0.000 0.432 126 H N 0.142 119.171 119.070 -0.069 0.000 2.321 126 H HA -0.148 4.429 4.556 0.035 0.000 0.300 126 H C 2.153 177.448 175.328 -0.055 0.000 1.087 126 H CA 1.857 57.871 56.048 -0.055 0.000 1.319 126 H CB -0.041 29.692 29.762 -0.048 0.000 1.379 126 H HN 0.179 nan 8.280 nan 0.000 0.501 127 I N -0.031 120.489 120.570 -0.083 0.000 2.163 127 I HA -0.270 3.924 4.170 0.041 0.000 0.243 127 I C 2.002 178.090 176.117 -0.048 0.000 1.085 127 I CA 0.836 62.062 61.300 -0.123 0.000 1.347 127 I CB -0.237 37.763 38.000 -0.001 0.000 1.044 127 I HN 0.327 nan 8.210 nan 0.000 0.408 128 I N 0.862 121.442 120.570 0.016 0.000 2.264 128 I HA -0.287 3.908 4.170 0.041 0.000 0.248 128 I C 2.525 178.645 176.117 0.005 0.000 1.111 128 I CA 1.581 62.915 61.300 0.057 0.000 1.382 128 I CB -1.076 36.925 38.000 0.002 0.000 1.060 128 I HN 0.241 nan 8.210 nan 0.000 0.418 129 K N 1.446 121.797 120.400 -0.083 0.000 2.057 129 K HA -0.106 4.239 4.320 0.041 0.000 0.207 129 K C 2.098 178.605 176.600 -0.155 0.000 1.049 129 K CA 1.325 57.549 56.287 -0.105 0.000 0.931 129 K CB -0.484 31.950 32.500 -0.110 0.000 0.714 129 K HN 0.241 nan 8.250 nan 0.000 0.440 130 L N -0.488 120.558 121.223 -0.295 0.000 2.046 130 L HA -0.207 4.157 4.340 0.041 0.000 0.208 130 L C 2.155 178.867 176.870 -0.263 0.000 1.077 130 L CA 1.381 56.009 54.840 -0.354 0.000 0.747 130 L CB -0.561 41.178 42.059 -0.532 0.000 0.896 130 L HN 0.187 nan 8.230 nan 0.000 0.432 131 Y N 0.346 120.541 120.300 -0.176 0.000 2.128 131 Y HA -0.305 4.270 4.550 0.040 0.000 0.284 131 Y C 2.740 178.577 175.900 -0.104 0.000 1.154 131 Y CA 1.623 59.643 58.100 -0.133 0.000 1.149 131 Y CB -0.410 37.984 38.460 -0.111 0.000 0.976 131 Y HN 0.083 nan 8.280 nan 0.000 0.505 132 K N 0.203 120.646 120.400 0.072 0.000 2.063 132 K HA -0.228 4.116 4.320 0.041 0.000 0.208 132 K C 1.467 178.067 176.600 -0.001 0.000 1.048 132 K CA 2.042 58.343 56.287 0.023 0.000 0.928 132 K CB -0.228 32.275 32.500 0.005 0.000 0.713 132 K HN 0.228 nan 8.250 nan 0.000 0.442 133 D N 0.072 120.455 120.400 -0.029 0.000 2.178 133 D HA -0.129 4.535 4.640 0.041 0.000 0.201 133 D C 1.401 177.681 176.300 -0.034 0.000 0.980 133 D CA 1.240 55.221 54.000 -0.032 0.000 0.842 133 D CB -0.038 40.732 40.800 -0.050 0.000 0.948 133 D HN 0.363 nan 8.370 nan 0.000 0.472 134 A N -0.551 122.241 122.820 -0.048 0.000 2.251 134 A HA 0.432 4.776 4.320 0.041 0.000 0.209 134 A C 1.656 179.235 177.584 -0.007 0.000 1.187 134 A CA 0.927 52.938 52.037 -0.042 0.000 0.823 134 A CB -0.120 18.832 19.000 -0.080 0.000 0.846 134 A HN 0.229 nan 8.150 nan 0.000 0.486 135 G N -1.553 107.250 108.800 0.004 0.000 2.132 135 G HA2 -0.158 3.826 3.960 0.041 0.000 0.228 135 G HA3 -0.158 3.826 3.960 0.041 0.000 0.228 135 G C -0.029 174.876 174.900 0.008 0.000 1.000 135 G CA 0.088 45.190 45.100 0.004 0.000 0.693 135 G HN 0.804 nan 8.290 nan 0.000 0.515 136 V N 2.579 122.511 119.914 0.031 0.000 2.370 136 V HA 0.554 4.699 4.120 0.041 0.000 0.283 136 V C -1.375 174.709 176.094 -0.017 0.000 1.023 136 V CA -1.519 60.786 62.300 0.007 0.000 0.857 136 V CB 1.816 33.669 31.823 0.050 0.000 0.985 136 V HN 0.243 nan 8.190 nan 0.000 0.443 137 P HA 0.229 nan 4.420 nan 0.000 0.277 137 P C 0.363 177.626 177.300 -0.063 0.000 1.240 137 P CA -0.667 62.412 63.100 -0.036 0.000 0.798 137 P CB 0.951 32.633 31.700 -0.029 0.000 0.979 138 K N 1.244 121.625 120.400 -0.032 0.000 2.280 138 K HA -0.155 4.190 4.320 0.041 0.000 0.202 138 K C 0.868 177.478 176.600 0.018 0.000 1.047 138 K CA 1.431 57.700 56.287 -0.029 0.000 0.942 138 K CB -0.332 32.164 32.500 -0.006 0.000 0.739 138 K HN 0.165 nan 8.250 nan 0.000 0.457 139 E N 1.126 121.341 120.200 0.026 0.000 2.268 139 E HA -0.059 4.316 4.350 0.041 0.000 0.195 139 E C 1.356 177.908 176.600 -0.080 0.000 0.995 139 E CA 0.850 57.264 56.400 0.022 0.000 0.836 139 E CB 0.055 29.757 29.700 0.002 0.000 0.763 139 E HN 0.335 nan 8.360 nan 0.000 0.491 140 R N -0.020 120.413 120.500 -0.112 0.000 2.317 140 R HA 0.183 4.547 4.340 0.041 0.000 0.208 140 R C -0.380 175.788 176.300 -0.219 0.000 0.914 140 R CA 0.037 56.041 56.100 -0.159 0.000 1.060 140 R CB 0.792 30.997 30.300 -0.159 0.000 1.015 140 R HN -0.036 nan 8.270 nan 0.000 0.498 141 V N 1.825 121.611 119.914 -0.214 0.000 2.555 141 V HA 0.353 4.497 4.120 0.041 0.000 0.302 141 V C -0.310 175.722 176.094 -0.102 0.000 1.038 141 V CA -0.754 61.389 62.300 -0.261 0.000 0.887 141 V CB 2.387 33.953 31.823 -0.428 0.000 0.991 141 V HN 0.089 nan 8.190 nan 0.000 0.434 142 L N 5.224 126.396 121.223 -0.084 0.000 2.305 142 L HA 0.521 4.886 4.340 0.041 0.000 0.284 142 L C -0.544 176.317 176.870 -0.015 0.000 1.013 142 L CA -0.558 54.269 54.840 -0.021 0.000 0.819 142 L CB 1.562 43.609 42.059 -0.021 0.000 1.227 142 L HN 0.417 nan 8.230 nan 0.000 0.417 143 I N 3.924 124.494 120.570 0.001 0.000 2.396 143 I HA 0.144 4.338 4.170 0.041 0.000 0.289 143 I C 0.386 176.498 176.117 -0.008 0.000 1.056 143 I CA 0.031 61.331 61.300 0.000 0.000 1.365 143 I CB 0.957 38.956 38.000 -0.002 0.000 1.407 143 I HN 0.580 nan 8.210 nan 0.000 0.509 144 K N 7.408 127.799 120.400 -0.015 0.000 2.211 144 K HA 0.640 4.984 4.320 0.041 0.000 0.275 144 K C -0.991 175.588 176.600 -0.034 0.000 1.024 144 K CA -0.447 55.827 56.287 -0.021 0.000 0.887 144 K CB 1.018 33.500 32.500 -0.029 0.000 1.084 144 K HN 0.487 nan 8.250 nan 0.000 0.463 145 I N 2.893 123.444 120.570 -0.033 0.000 2.619 145 I HA 0.273 4.467 4.170 0.041 0.000 0.292 145 I C -0.256 175.831 176.117 -0.051 0.000 1.100 145 I CA -1.047 60.225 61.300 -0.048 0.000 1.043 145 I CB 2.057 40.022 38.000 -0.058 0.000 1.239 145 I HN 0.631 nan 8.210 nan 0.000 0.420 146 A N 3.487 126.273 122.820 -0.058 0.000 2.477 146 A HA 0.250 4.595 4.320 0.041 0.000 0.246 146 A C 0.623 178.157 177.584 -0.082 0.000 1.078 146 A CA 0.022 52.021 52.037 -0.062 0.000 0.770 146 A CB 0.092 19.049 19.000 -0.070 0.000 1.011 146 A HN 0.726 nan 8.150 nan 0.000 0.494 147 S N 1.907 117.563 115.700 -0.073 0.000 3.122 147 S HA 0.141 4.635 4.470 0.041 0.000 0.249 147 S C 0.951 175.575 174.600 0.040 0.000 1.334 147 S CA 0.318 58.493 58.200 -0.042 0.000 1.251 147 S CB -1.144 62.022 63.200 -0.057 0.000 1.034 147 S HN 0.973 nan 8.310 nan 0.000 0.478 148 T N -1.525 113.035 114.554 0.011 0.000 2.754 148 T HA 0.102 4.477 4.350 0.041 0.000 0.286 148 T C 1.073 175.843 174.700 0.118 0.000 0.997 148 T CA -0.803 61.370 62.100 0.121 0.000 0.982 148 T CB 0.591 69.464 68.868 0.008 0.000 1.027 148 T HN 0.558 nan 8.240 nan 0.000 0.529 149 W N 1.215 122.534 121.300 0.031 0.000 2.318 149 W HA -0.207 4.477 4.660 0.041 0.000 0.313 149 W C 1.581 178.013 176.519 -0.145 0.000 1.221 149 W CA 2.009 59.219 57.345 -0.225 0.000 1.266 149 W CB -0.313 29.083 29.460 -0.108 0.000 1.150 149 W HN 0.840 nan 8.180 nan 0.000 0.496 150 E N -0.170 120.056 120.200 0.043 0.000 2.077 150 E HA -0.123 4.252 4.350 0.041 0.000 0.193 150 E C 2.465 178.968 176.600 -0.162 0.000 0.989 150 E CA 1.858 58.224 56.400 -0.057 0.000 0.800 150 E CB -1.152 28.605 29.700 0.096 0.000 0.746 150 E HN 0.351 nan 8.360 nan 0.000 0.452 151 G N 0.686 109.400 108.800 -0.143 0.000 2.418 151 G HA2 -0.234 3.751 3.960 0.041 0.000 0.217 151 G HA3 -0.234 3.751 3.960 0.041 0.000 0.217 151 G C 1.635 176.418 174.900 -0.195 0.000 1.158 151 G CA 0.808 45.819 45.100 -0.148 0.000 0.771 151 G HN 0.175 nan 8.290 nan 0.000 0.545 152 I N 0.284 120.689 120.570 -0.276 0.000 2.179 152 I HA -0.184 4.011 4.170 0.041 0.000 0.242 152 I C 2.990 178.870 176.117 -0.395 0.000 1.088 152 I CA 0.973 62.071 61.300 -0.337 0.000 1.357 152 I CB -0.157 37.581 38.000 -0.438 0.000 1.051 152 I HN 0.111 nan 8.210 nan 0.000 0.409 153 Q N 0.618 120.090 119.800 -0.545 0.000 2.124 153 Q HA -0.149 4.216 4.340 0.041 0.000 0.202 153 Q C 2.458 178.311 176.000 -0.245 0.000 0.977 153 Q CA 1.761 57.290 55.803 -0.456 0.000 0.850 153 Q CB -0.531 27.881 28.738 -0.544 0.000 0.901 153 Q HN 0.581 nan 8.270 nan 0.000 0.429 154 A N 1.224 123.927 122.820 -0.195 0.000 1.877 154 A HA -0.113 4.231 4.320 0.041 0.000 0.216 154 A C 2.364 179.892 177.584 -0.092 0.000 1.186 154 A CA 2.069 54.040 52.037 -0.111 0.000 0.620 154 A CB -0.764 18.184 19.000 -0.087 0.000 0.822 154 A HN 0.370 nan 8.150 nan 0.000 0.443 155 A N -0.508 122.244 122.820 -0.113 0.000 1.902 155 A HA -0.188 4.156 4.320 0.041 0.000 0.217 155 A C 2.249 179.781 177.584 -0.087 0.000 1.181 155 A CA 1.783 53.768 52.037 -0.087 0.000 0.623 155 A CB -0.547 18.398 19.000 -0.091 0.000 0.818 155 A HN 0.555 nan 8.150 nan 0.000 0.443 156 R N -0.326 120.099 120.500 -0.126 0.000 2.096 156 R HA -0.229 4.135 4.340 0.041 0.000 0.240 156 R C 2.267 178.515 176.300 -0.085 0.000 1.139 156 R CA 2.066 58.095 56.100 -0.118 0.000 0.952 156 R CB -0.302 29.899 30.300 -0.165 0.000 0.854 156 R HN 0.760 nan 8.270 nan 0.000 0.436 157 E N 0.214 120.369 120.200 -0.075 0.000 2.047 157 E HA -0.195 4.180 4.350 0.041 0.000 0.191 157 E C 2.150 178.752 176.600 0.004 0.000 0.987 157 E CA 1.221 57.595 56.400 -0.042 0.000 0.799 157 E CB -0.094 29.598 29.700 -0.014 0.000 0.752 157 E HN 0.360 nan 8.360 nan 0.000 0.449 158 L N 0.997 122.247 121.223 0.044 0.000 2.042 158 L HA -0.214 4.150 4.340 0.041 0.000 0.210 158 L C 2.684 179.565 176.870 0.017 0.000 1.076 158 L CA 1.253 56.156 54.840 0.105 0.000 0.749 158 L CB -0.406 41.669 42.059 0.025 0.000 0.893 158 L HN 0.191 nan 8.230 nan 0.000 0.432 159 E N -0.559 119.615 120.200 -0.043 0.000 2.031 159 E HA -0.219 4.155 4.350 0.041 0.000 0.193 159 E C 2.247 178.794 176.600 -0.089 0.000 0.994 159 E CA 1.524 57.874 56.400 -0.084 0.000 0.800 159 E CB -0.486 29.179 29.700 -0.059 0.000 0.752 159 E HN 0.316 nan 8.360 nan 0.000 0.447 160 V N 1.185 121.052 119.914 -0.080 0.000 2.407 160 V HA -0.138 4.007 4.120 0.041 0.000 0.245 160 V C 2.373 178.391 176.094 -0.127 0.000 1.041 160 V CA 1.747 63.994 62.300 -0.087 0.000 1.040 160 V CB -0.105 31.674 31.823 -0.072 0.000 0.671 160 V HN 0.130 nan 8.190 nan 0.000 0.455 161 K N -1.321 118.966 120.400 -0.188 0.000 2.137 161 K HA -0.090 4.254 4.320 0.041 0.000 0.202 161 K C 1.683 178.007 176.600 -0.460 0.000 1.052 161 K CA 1.644 57.715 56.287 -0.360 0.000 0.961 161 K CB -0.038 32.154 32.500 -0.513 0.000 0.741 161 K HN 0.704 nan 8.250 nan 0.000 0.452 162 H N -2.080 116.948 119.070 -0.070 0.000 2.827 162 H HA 0.246 4.827 4.556 0.043 0.000 0.269 162 H C 0.557 175.821 175.328 -0.106 0.000 1.031 162 H CA 0.352 56.357 56.048 -0.073 0.000 1.202 162 H CB 1.496 31.220 29.762 -0.063 0.000 1.511 162 H HN 0.406 nan 8.280 nan 0.000 0.517 163 G N 1.463 110.224 108.800 -0.065 0.000 2.221 163 G HA2 -0.299 3.686 3.960 0.041 0.000 0.265 163 G HA3 -0.299 3.686 3.960 0.041 0.000 0.265 163 G C -0.069 174.637 174.900 -0.323 0.000 1.041 163 G CA 0.215 45.204 45.100 -0.185 0.000 0.807 163 G HN 0.360 nan 8.290 nan 0.000 0.502 164 I N 0.859 121.298 120.570 -0.218 0.000 2.315 164 I HA 0.301 4.495 4.170 0.041 0.000 0.291 164 I C 0.582 176.554 176.117 -0.242 0.000 1.006 164 I CA -0.960 60.217 61.300 -0.205 0.000 1.265 164 I CB 0.736 38.694 38.000 -0.070 0.000 1.387 164 I HN 0.149 nan 8.210 nan 0.000 0.475 165 H N 4.621 123.678 119.070 -0.022 0.000 2.646 165 H HA 0.305 4.884 4.556 0.039 0.000 0.325 165 H C -0.582 174.728 175.328 -0.030 0.000 1.075 165 H CA -0.176 55.856 56.048 -0.026 0.000 1.421 165 H CB 0.766 30.507 29.762 -0.035 0.000 1.461 165 H HN 0.525 nan 8.280 nan 0.000 0.525 166 C N 2.991 122.341 119.300 0.082 0.000 2.529 166 C HA 0.356 4.840 4.460 0.041 0.000 0.329 166 C C 0.170 175.179 174.990 0.032 0.000 1.194 166 C CA -0.896 58.140 59.018 0.031 0.000 1.779 166 C CB 1.062 28.800 27.740 -0.003 0.000 2.322 166 C HN 0.835 nan 8.230 nan 0.000 0.500 167 N N 2.495 121.205 118.700 0.016 0.000 2.479 167 N HA 0.370 5.134 4.740 0.041 0.000 0.261 167 N C -0.986 174.530 175.510 0.010 0.000 0.979 167 N CA -0.310 52.752 53.050 0.019 0.000 0.930 167 N CB 0.630 39.126 38.487 0.016 0.000 1.172 167 N HN 0.496 nan 8.380 nan 0.000 0.499 168 M N 2.079 121.685 119.600 0.010 0.000 2.108 168 M HA 0.205 4.710 4.480 0.041 0.000 0.347 168 M C 0.732 177.025 176.300 -0.013 0.000 1.326 168 M CA -0.129 55.163 55.300 -0.014 0.000 1.126 168 M CB -0.111 32.476 32.600 -0.022 0.000 1.606 168 M HN 0.453 nan 8.290 nan 0.000 0.462 169 T N 2.434 116.974 114.554 -0.023 0.000 2.889 169 T HA 0.687 5.062 4.350 0.041 0.000 0.278 169 T C 0.613 175.166 174.700 -0.245 0.000 0.995 169 T CA -0.590 61.502 62.100 -0.012 0.000 0.966 169 T CB 0.628 69.571 68.868 0.125 0.000 1.237 169 T HN 0.742 nan 8.240 nan 0.000 0.591 170 L N 0.412 121.259 121.223 -0.628 0.000 3.739 170 L HA -0.148 4.216 4.340 0.041 0.000 0.442 170 L C -0.278 175.981 176.870 -1.017 0.000 1.241 170 L CA 0.052 54.267 54.840 -1.041 0.000 0.819 170 L CB -1.500 40.400 42.059 -0.265 0.000 1.679 170 L HN 0.445 nan 8.230 nan 0.000 0.889 171 L N -0.467 120.067 121.223 -1.148 0.000 2.280 171 L HA 0.401 4.765 4.340 0.041 0.000 0.287 171 L C 0.464 176.859 176.870 -0.791 0.000 1.023 171 L CA -0.242 54.209 54.840 -0.648 0.000 0.819 171 L CB 0.690 42.577 42.059 -0.287 0.000 1.212 171 L HN 0.075 nan 8.230 nan 0.000 0.420 172 F N 1.280 121.141 119.950 -0.149 0.000 2.767 172 F HA 0.248 4.797 4.527 0.037 0.000 0.323 172 F C 0.803 176.554 175.800 -0.082 0.000 1.091 172 F CA -0.352 57.579 58.000 -0.115 0.000 1.192 172 F CB 0.588 39.490 39.000 -0.164 0.000 1.056 172 F HN 0.453 nan 8.300 nan 0.000 0.571 173 S N -1.341 114.386 115.700 0.044 0.000 2.570 173 S HA 0.332 4.826 4.470 0.041 0.000 0.286 173 S C 0.325 174.934 174.600 0.015 0.000 1.099 173 S CA -0.642 57.569 58.200 0.019 0.000 0.913 173 S CB 1.241 64.405 63.200 -0.060 0.000 1.085 173 S HN 0.082 nan 8.310 nan 0.000 0.480 174 F N 2.611 122.501 119.950 -0.099 0.000 2.126 174 F HA -0.076 4.475 4.527 0.041 0.000 0.299 174 F C 2.278 177.995 175.800 -0.138 0.000 1.096 174 F CA 2.456 60.390 58.000 -0.109 0.000 1.255 174 F CB -1.031 37.910 39.000 -0.099 0.000 0.997 174 F HN 0.730 nan 8.300 nan 0.000 0.479 175 T N 0.314 114.713 114.554 -0.258 0.000 2.684 175 T HA -0.281 4.094 4.350 0.041 0.000 0.267 175 T C 1.847 176.309 174.700 -0.398 0.000 1.036 175 T CA 1.963 63.701 62.100 -0.604 0.000 1.148 175 T CB -0.431 67.957 68.868 -0.799 0.000 0.863 175 T HN 0.419 nan 8.240 nan 0.000 0.436 176 Q N 0.537 120.223 119.800 -0.189 0.000 2.096 176 Q HA -0.047 4.318 4.340 0.041 0.000 0.204 176 Q C 2.720 178.709 176.000 -0.018 0.000 0.982 176 Q CA 1.480 57.310 55.803 0.045 0.000 0.850 176 Q CB -0.343 28.409 28.738 0.023 0.000 0.901 176 Q HN 0.576 nan 8.270 nan 0.000 0.422 177 A N 0.173 122.930 122.820 -0.104 0.000 1.930 177 A HA -0.124 4.220 4.320 0.041 0.000 0.217 177 A C 2.318 179.887 177.584 -0.026 0.000 1.175 177 A CA 1.185 53.198 52.037 -0.040 0.000 0.627 177 A CB -0.612 18.335 19.000 -0.089 0.000 0.815 177 A HN 0.208 nan 8.150 nan 0.000 0.443 178 V N -0.051 119.691 119.914 -0.287 0.000 2.261 178 V HA -0.272 3.872 4.120 0.041 0.000 0.246 178 V C 3.092 179.149 176.094 -0.062 0.000 1.047 178 V CA 2.029 64.183 62.300 -0.243 0.000 1.015 178 V CB -1.319 30.329 31.823 -0.291 0.000 0.642 178 V HN 0.615 nan 8.190 nan 0.000 0.446 179 A N -0.946 121.906 122.820 0.054 0.000 1.917 179 A HA -0.301 4.043 4.320 0.041 0.000 0.219 179 A C 2.368 179.906 177.584 -0.076 0.000 1.182 179 A CA 2.442 54.514 52.037 0.058 0.000 0.633 179 A CB -1.247 17.807 19.000 0.090 0.000 0.819 179 A HN 0.611 nan 8.150 nan 0.000 0.448 180 C N -1.176 118.084 119.300 -0.067 0.000 2.413 180 C HA 0.024 4.508 4.460 0.041 0.000 0.276 180 C C 3.339 178.248 174.990 -0.135 0.000 1.248 180 C CA 0.823 59.796 59.018 -0.075 0.000 1.742 180 C CB -1.431 26.312 27.740 0.006 0.000 2.017 180 C HN 0.716 nan 8.230 nan 0.000 0.481 181 A N 0.618 123.281 122.820 -0.261 0.000 1.877 181 A HA -0.218 4.126 4.320 0.041 0.000 0.216 181 A C 2.001 179.316 177.584 -0.450 0.000 1.186 181 A CA 1.795 53.452 52.037 -0.634 0.000 0.620 181 A CB -0.603 17.544 19.000 -1.422 0.000 0.822 181 A HN 0.731 nan 8.150 nan 0.000 0.443 182 E N -0.317 119.695 120.200 -0.314 0.000 2.204 182 E HA -0.049 4.325 4.350 0.041 0.000 0.194 182 E C 1.928 178.493 176.600 -0.059 0.000 0.989 182 E CA 0.756 57.102 56.400 -0.091 0.000 0.824 182 E CB -0.238 29.451 29.700 -0.018 0.000 0.756 182 E HN 0.610 nan 8.360 nan 0.000 0.477 183 A N 1.311 124.069 122.820 -0.103 0.000 2.235 183 A HA -0.075 4.270 4.320 0.041 0.000 0.208 183 A C 0.349 177.891 177.584 -0.070 0.000 1.172 183 A CA 0.040 52.016 52.037 -0.102 0.000 0.786 183 A CB -0.153 18.756 19.000 -0.151 0.000 0.804 183 A HN 0.210 nan 8.150 nan 0.000 0.479 184 N N -0.868 117.801 118.700 -0.052 0.000 2.735 184 N HA -0.140 4.625 4.740 0.041 0.000 0.248 184 N C 0.202 175.704 175.510 -0.012 0.000 1.083 184 N CA 1.023 54.062 53.050 -0.017 0.000 0.703 184 N CB -2.205 36.281 38.487 -0.002 0.000 1.005 184 N HN 0.852 nan 8.380 nan 0.000 0.550 185 V N -2.832 117.068 119.914 -0.024 0.000 2.811 185 V HA 0.228 4.373 4.120 0.041 0.000 0.302 185 V C 1.777 177.897 176.094 0.043 0.000 1.063 185 V CA 0.220 62.522 62.300 0.002 0.000 1.088 185 V CB 1.209 33.026 31.823 -0.010 0.000 0.982 185 V HN 0.205 nan 8.190 nan 0.000 0.485 186 T N 3.723 118.320 114.554 0.072 0.000 2.746 186 T HA 0.081 4.455 4.350 0.041 0.000 0.267 186 T C 0.426 175.171 174.700 0.076 0.000 1.039 186 T CA 2.112 64.266 62.100 0.090 0.000 1.142 186 T CB -0.337 68.608 68.868 0.128 0.000 0.866 186 T HN 0.699 nan 8.240 nan 0.000 0.444 187 L N 0.376 121.644 121.223 0.075 0.000 2.506 187 L HA 0.594 4.958 4.340 0.041 0.000 0.257 187 L C -1.844 175.077 176.870 0.086 0.000 0.964 187 L CA -1.218 53.673 54.840 0.086 0.000 0.836 187 L CB 1.794 43.885 42.059 0.053 0.000 1.384 187 L HN 0.194 nan 8.230 nan 0.000 0.410 188 I N -0.115 120.519 120.570 0.107 0.000 2.603 188 I HA 0.646 4.841 4.170 0.041 0.000 0.300 188 I C -0.663 175.487 176.117 0.056 0.000 1.017 188 I CA -0.464 60.881 61.300 0.074 0.000 1.098 188 I CB 2.290 40.341 38.000 0.084 0.000 1.279 188 I HN 0.456 nan 8.210 nan 0.000 0.437 189 S N 5.072 120.804 115.700 0.053 0.000 2.150 189 S HA 0.388 4.883 4.470 0.041 0.000 0.171 189 S C -2.502 172.170 174.600 0.121 0.000 1.620 189 S CA -1.054 57.197 58.200 0.084 0.000 1.190 189 S CB 0.152 63.434 63.200 0.135 0.000 1.102 189 S HN 0.543 nan 8.310 nan 0.000 0.464 190 P HA 0.180 nan 4.420 nan 0.000 0.271 190 P C -0.773 176.579 177.300 0.086 0.000 1.220 190 P CA -0.305 62.800 63.100 0.010 0.000 0.768 190 P CB 0.291 31.966 31.700 -0.042 0.000 0.848 191 F N 2.343 122.104 119.950 -0.314 0.000 2.420 191 F HA 0.058 4.604 4.527 0.033 0.000 0.352 191 F C 1.635 177.335 175.800 -0.166 0.000 1.108 191 F CA -0.481 57.369 58.000 -0.250 0.000 1.162 191 F CB 0.567 39.415 39.000 -0.253 0.000 1.118 191 F HN 0.074 nan 8.300 nan 0.000 0.510 192 V N 2.941 122.752 119.914 -0.172 0.000 2.436 192 V HA -0.011 4.134 4.120 0.041 0.000 0.240 192 V C 2.192 178.259 176.094 -0.045 0.000 1.040 192 V CA 1.783 63.973 62.300 -0.183 0.000 1.052 192 V CB -0.900 30.638 31.823 -0.476 0.000 0.707 192 V HN 0.934 nan 8.190 nan 0.000 0.469 193 G N 0.096 108.854 108.800 -0.069 0.000 2.402 193 G HA2 -0.184 3.800 3.960 0.041 0.000 0.216 193 G HA3 -0.184 3.800 3.960 0.041 0.000 0.216 193 G C 1.729 176.703 174.900 0.124 0.000 1.162 193 G CA 0.452 45.570 45.100 0.031 0.000 0.777 193 G HN 0.397 nan 8.290 nan 0.000 0.539 194 R N -0.191 120.437 120.500 0.214 0.000 2.115 194 R HA 0.122 4.487 4.340 0.041 0.000 0.230 194 R C 2.512 178.932 176.300 0.200 0.000 1.111 194 R CA 0.661 56.910 56.100 0.248 0.000 0.976 194 R CB -0.328 30.238 30.300 0.444 0.000 0.870 194 R HN 0.382 nan 8.270 nan 0.000 0.445 195 I N 0.753 121.477 120.570 0.256 0.000 2.179 195 I HA -0.304 3.890 4.170 0.041 0.000 0.242 195 I C 2.756 179.030 176.117 0.261 0.000 1.088 195 I CA 1.118 62.553 61.300 0.226 0.000 1.357 195 I CB -0.268 37.868 38.000 0.227 0.000 1.051 195 I HN 0.202 nan 8.210 nan 0.000 0.409 196 M N 0.776 120.495 119.600 0.198 0.000 2.117 196 M HA -0.238 4.267 4.480 0.041 0.000 0.262 196 M C 1.686 178.143 176.300 0.262 0.000 1.065 196 M CA 2.036 57.459 55.300 0.206 0.000 1.114 196 M CB -0.852 31.835 32.600 0.146 0.000 1.361 196 M HN 0.181 nan 8.290 nan 0.000 0.408 197 D N -0.106 120.407 120.400 0.188 0.000 2.133 197 D HA -0.211 4.453 4.640 0.041 0.000 0.195 197 D C 1.758 178.125 176.300 0.111 0.000 0.997 197 D CA 1.396 55.477 54.000 0.135 0.000 0.840 197 D CB -0.646 40.211 40.800 0.095 0.000 0.947 197 D HN 0.486 nan 8.370 nan 0.000 0.452 198 F N -0.056 119.854 119.950 -0.068 0.000 2.113 198 F HA -0.223 4.328 4.527 0.039 0.000 0.297 198 F C 2.060 177.731 175.800 -0.215 0.000 1.103 198 F CA 1.393 59.257 58.000 -0.227 0.000 1.248 198 F CB -0.303 38.434 39.000 -0.438 0.000 0.999 198 F HN -0.032 nan 8.300 nan 0.000 0.475 199 Y N 0.268 120.747 120.300 0.300 0.000 2.395 199 Y HA -0.083 4.492 4.550 0.041 0.000 0.293 199 Y C 2.386 178.430 175.900 0.240 0.000 1.123 199 Y CA 1.129 59.380 58.100 0.251 0.000 1.227 199 Y CB -0.448 38.170 38.460 0.265 0.000 1.012 199 Y HN 0.064 nan 8.280 nan 0.000 0.552 200 K N 1.056 121.690 120.400 0.391 0.000 2.009 200 K HA -0.209 4.135 4.320 0.041 0.000 0.210 200 K C 2.254 178.866 176.600 0.020 0.000 1.049 200 K CA 1.610 58.015 56.287 0.196 0.000 0.929 200 K CB -0.436 32.170 32.500 0.176 0.000 0.714 200 K HN 0.162 nan 8.250 nan 0.000 0.440 201 A N 1.023 123.814 122.820 -0.048 0.000 1.933 201 A HA -0.007 4.338 4.320 0.041 0.000 0.218 201 A C 1.280 178.769 177.584 -0.159 0.000 1.175 201 A CA 0.871 52.832 52.037 -0.127 0.000 0.628 201 A CB -0.508 18.378 19.000 -0.189 0.000 0.814 201 A HN 0.396 nan 8.150 nan 0.000 0.444 207 Y N -0.596 119.725 120.300 0.034 0.000 2.602 207 Y HA 0.609 5.183 4.550 0.040 0.000 0.342 207 Y C 0.603 176.518 175.900 0.026 0.000 1.029 207 Y CA -0.976 57.142 58.100 0.030 0.000 1.080 207 Y CB 1.963 40.444 38.460 0.035 0.000 1.284 207 Y HN 0.467 nan 8.280 nan 0.000 0.485 208 T N -1.783 112.889 114.554 0.197 0.000 2.868 208 T HA 0.406 4.781 4.350 0.041 0.000 0.292 208 T C 1.175 175.948 174.700 0.121 0.000 1.028 208 T CA -0.124 62.049 62.100 0.122 0.000 1.059 208 T CB 1.335 70.253 68.868 0.083 0.000 0.991 208 T HN 0.820 nan 8.240 nan 0.000 0.531 209 A N 0.682 123.550 122.820 0.080 0.000 1.972 209 A HA -0.063 4.282 4.320 0.041 0.000 0.219 209 A C 2.219 179.825 177.584 0.038 0.000 1.169 209 A CA 1.507 53.581 52.037 0.061 0.000 0.635 209 A CB -0.934 18.097 19.000 0.051 0.000 0.810 209 A HN 0.976 nan 8.150 nan 0.000 0.446 210 E N -0.775 119.447 120.200 0.036 0.000 2.204 210 E HA -0.120 4.254 4.350 0.041 0.000 0.194 210 E C 1.915 178.520 176.600 0.008 0.000 0.989 210 E CA 1.533 57.946 56.400 0.020 0.000 0.824 210 E CB -0.128 29.586 29.700 0.023 0.000 0.756 210 E HN 0.848 nan 8.360 nan 0.000 0.477 211 T N -1.871 112.699 114.554 0.026 0.000 3.022 211 T HA -0.013 4.362 4.350 0.041 0.000 0.250 211 T C 0.695 175.309 174.700 -0.144 0.000 1.060 211 T CA -0.393 61.710 62.100 0.005 0.000 1.013 211 T CB 0.160 69.103 68.868 0.125 0.000 0.982 211 T HN -0.138 nan 8.240 nan 0.000 0.508 212 D N 3.558 123.885 120.400 -0.121 0.000 2.502 212 D HA 0.044 4.708 4.640 0.041 0.000 0.249 212 D C -1.533 174.586 176.300 -0.301 0.000 1.188 212 D CA -1.389 52.454 54.000 -0.261 0.000 0.890 212 D CB 1.545 42.316 40.800 -0.048 0.000 1.140 212 D HN 0.093 nan 8.370 nan 0.000 0.505 213 P HA -0.078 nan 4.420 nan 0.000 0.218 213 P C 1.263 178.487 177.300 -0.126 0.000 1.148 213 P CA 1.092 64.006 63.100 -0.310 0.000 0.822 213 P CB 0.177 31.660 31.700 -0.361 0.000 0.784 214 G N -0.332 108.427 108.800 -0.067 0.000 2.404 214 G HA2 -0.209 3.775 3.960 0.041 0.000 0.215 214 G HA3 -0.209 3.775 3.960 0.041 0.000 0.215 214 G C 1.627 176.504 174.900 -0.039 0.000 1.174 214 G CA 0.624 45.717 45.100 -0.013 0.000 0.780 214 G HN 0.136 nan 8.290 nan 0.000 0.537 215 V N 1.042 120.928 119.914 -0.046 0.000 2.287 215 V HA -0.152 3.993 4.120 0.041 0.000 0.248 215 V C 2.940 179.016 176.094 -0.031 0.000 1.053 215 V CA 1.583 63.867 62.300 -0.027 0.000 1.027 215 V CB -0.485 31.334 31.823 -0.007 0.000 0.646 215 V HN 0.336 nan 8.190 nan 0.000 0.447 216 L N -0.114 121.076 121.223 -0.055 0.000 2.083 216 L HA -0.173 4.192 4.340 0.041 0.000 0.209 216 L C 2.727 179.576 176.870 -0.036 0.000 1.083 216 L CA 1.831 56.639 54.840 -0.053 0.000 0.752 216 L CB -0.676 41.328 42.059 -0.092 0.000 0.899 216 L HN 0.402 nan 8.230 nan 0.000 0.433 217 S N -0.332 115.347 115.700 -0.035 0.000 2.356 217 S HA -0.155 4.340 4.470 0.041 0.000 0.223 217 S C 1.990 176.604 174.600 0.022 0.000 1.032 217 S CA 1.443 59.641 58.200 -0.003 0.000 1.005 217 S CB -0.175 63.035 63.200 0.016 0.000 0.867 217 S HN 0.171 nan 8.310 nan 0.000 0.449 218 V N 2.085 122.003 119.914 0.007 0.000 2.343 218 V HA -0.144 4.001 4.120 0.041 0.000 0.247 218 V C 2.555 178.682 176.094 0.054 0.000 1.051 218 V CA 1.921 64.227 62.300 0.010 0.000 1.036 218 V CB -0.621 31.188 31.823 -0.024 0.000 0.654 218 V HN 0.476 nan 8.190 nan 0.000 0.451 219 K N 0.014 120.441 120.400 0.045 0.000 2.057 219 K HA -0.241 4.103 4.320 0.041 0.000 0.207 219 K C 2.298 178.983 176.600 0.142 0.000 1.049 219 K CA 1.631 57.971 56.287 0.089 0.000 0.931 219 K CB -0.230 32.298 32.500 0.047 0.000 0.714 219 K HN 0.368 nan 8.250 nan 0.000 0.440 220 K N 1.293 121.746 120.400 0.088 0.000 2.026 220 K HA -0.142 4.202 4.320 0.041 0.000 0.208 220 K C 2.069 178.796 176.600 0.212 0.000 1.048 220 K CA 1.274 57.614 56.287 0.088 0.000 0.929 220 K CB -0.080 32.402 32.500 -0.031 0.000 0.713 220 K HN 0.049 nan 8.250 nan 0.000 0.439 221 I N 0.157 120.846 120.570 0.199 0.000 2.179 221 I HA -0.290 3.905 4.170 0.041 0.000 0.242 221 I C 2.341 178.516 176.117 0.097 0.000 1.088 221 I CA 1.256 62.653 61.300 0.162 0.000 1.357 221 I CB -0.382 37.595 38.000 -0.037 0.000 1.051 221 I HN 0.235 nan 8.210 nan 0.000 0.409 222 Y N 1.638 121.931 120.300 -0.012 0.000 2.097 222 Y HA -0.315 4.259 4.550 0.040 0.000 0.282 222 Y C 2.826 178.823 175.900 0.162 0.000 1.152 222 Y CA 2.001 60.121 58.100 0.033 0.000 1.136 222 Y CB -0.387 38.093 38.460 0.033 0.000 0.975 222 Y HN 0.058 nan 8.280 nan 0.000 0.498 223 S N -0.512 115.330 115.700 0.236 0.000 2.374 223 S HA -0.286 4.208 4.470 0.041 0.000 0.227 223 S C 1.744 176.454 174.600 0.183 0.000 1.037 223 S CA 1.645 59.936 58.200 0.152 0.000 1.024 223 S CB -0.951 62.356 63.200 0.179 0.000 0.861 223 S HN 0.683 nan 8.310 nan 0.000 0.456 224 Y N 0.922 121.365 120.300 0.239 0.000 2.114 224 Y HA -0.225 4.350 4.550 0.041 0.000 0.284 224 Y C 2.176 178.384 175.900 0.513 0.000 1.143 224 Y CA 1.530 59.887 58.100 0.428 0.000 1.135 224 Y CB -0.522 38.340 38.460 0.671 0.000 0.980 224 Y HN 0.165 nan 8.280 nan 0.000 0.499 225 Y N 0.746 121.260 120.300 0.358 0.000 2.128 225 Y HA -0.247 4.327 4.550 0.040 0.000 0.284 225 Y C 2.327 178.263 175.900 0.060 0.000 1.154 225 Y CA 1.567 59.835 58.100 0.280 0.000 1.149 225 Y CB -0.641 37.930 38.460 0.185 0.000 0.976 225 Y HN 0.075 nan 8.280 nan 0.000 0.505 226 K N -0.047 120.380 120.400 0.045 0.000 2.103 226 K HA -0.110 4.234 4.320 0.041 0.000 0.204 226 K C 2.213 178.735 176.600 -0.130 0.000 1.052 226 K CA 0.983 57.202 56.287 -0.113 0.000 0.945 226 K CB -0.523 31.802 32.500 -0.292 0.000 0.722 226 K HN 0.295 nan 8.250 nan 0.000 0.443 227 R N 0.599 120.990 120.500 -0.183 0.000 2.073 227 R HA -0.129 4.235 4.340 0.041 0.000 0.234 227 R C 1.389 177.427 176.300 -0.437 0.000 1.134 227 R CA 1.668 57.560 56.100 -0.347 0.000 0.952 227 R CB -0.183 29.806 30.300 -0.519 0.000 0.850 227 R HN 0.349 nan 8.270 nan 0.000 0.433 228 H N -1.754 117.190 119.070 -0.209 0.000 2.539 228 H HA 0.239 4.819 4.556 0.040 0.000 0.269 228 H C 0.768 175.827 175.328 -0.448 0.000 0.980 228 H CA 0.418 56.260 56.048 -0.344 0.000 1.152 228 H CB 0.966 30.457 29.762 -0.452 0.000 1.407 228 H HN 0.605 nan 8.280 nan 0.000 0.564 229 G N 0.242 108.912 108.800 -0.216 0.000 2.160 229 G HA2 -0.322 3.663 3.960 0.041 0.000 0.244 229 G HA3 -0.322 3.663 3.960 0.041 0.000 0.244 229 G C -0.570 174.187 174.900 -0.238 0.000 1.022 229 G CA -0.380 44.600 45.100 -0.200 0.000 0.741 229 G HN 0.328 nan 8.290 nan 0.000 0.508 230 Y N -0.410 119.833 120.300 -0.095 0.000 2.442 230 Y HA 0.402 4.977 4.550 0.042 0.000 0.330 230 Y C 1.605 177.443 175.900 -0.102 0.000 1.129 230 Y CA 0.389 58.387 58.100 -0.170 0.000 1.365 230 Y CB 1.157 39.363 38.460 -0.423 0.000 1.233 230 Y HN 0.239 nan 8.280 nan 0.000 0.529 231 A N 1.897 124.768 122.820 0.084 0.000 2.178 231 A HA 0.023 4.367 4.320 0.041 0.000 0.211 231 A C 1.012 178.652 177.584 0.093 0.000 1.157 231 A CA 0.086 52.163 52.037 0.068 0.000 0.780 231 A CB -0.621 18.405 19.000 0.043 0.000 0.828 231 A HN 0.718 nan 8.150 nan 0.000 0.476 232 T N 2.642 117.248 114.554 0.086 0.000 2.866 232 T HA 0.092 4.466 4.350 0.041 0.000 0.293 232 T C 0.037 174.891 174.700 0.257 0.000 1.005 232 T CA 0.418 62.601 62.100 0.138 0.000 1.162 232 T CB 0.058 68.981 68.868 0.092 0.000 0.968 232 T HN 0.508 nan 8.240 nan 0.000 0.530 233 E N 1.783 122.096 120.200 0.188 0.000 2.373 233 E HA 0.243 4.617 4.350 0.041 0.000 0.267 233 E C -0.441 176.283 176.600 0.206 0.000 1.032 233 E CA -0.474 56.036 56.400 0.183 0.000 0.889 233 E CB 0.758 30.522 29.700 0.106 0.000 0.984 233 E HN 0.288 nan 8.360 nan 0.000 0.425 234 V N 4.252 124.290 119.914 0.207 0.000 2.350 234 V HA 0.222 4.366 4.120 0.041 0.000 0.276 234 V C -0.145 176.021 176.094 0.121 0.000 1.028 234 V CA -0.416 61.972 62.300 0.146 0.000 0.860 234 V CB 0.904 32.830 31.823 0.172 0.000 0.990 234 V HN 0.676 nan 8.190 nan 0.000 0.453 235 M N 5.266 124.917 119.600 0.084 0.000 2.027 235 M HA 0.671 5.175 4.480 0.041 0.000 0.329 235 M C 0.265 176.598 176.300 0.055 0.000 0.971 235 M CA -0.435 54.912 55.300 0.078 0.000 0.933 235 M CB 0.834 33.473 32.600 0.065 0.000 1.392 235 M HN 0.743 nan 8.290 nan 0.000 0.394 236 A N 3.742 126.607 122.820 0.075 0.000 2.540 236 A HA 0.617 4.962 4.320 0.041 0.000 0.239 236 A C -0.070 177.502 177.584 -0.019 0.000 1.061 236 A CA 0.346 52.387 52.037 0.006 0.000 0.758 236 A CB -0.098 18.971 19.000 0.116 0.000 0.991 236 A HN 0.974 nan 8.150 nan 0.000 0.502 237 A N 1.584 124.215 122.820 -0.315 0.000 2.532 237 A HA 0.784 5.128 4.320 0.041 0.000 0.290 237 A C 0.524 177.685 177.584 -0.706 0.000 1.143 237 A CA 0.195 51.989 52.037 -0.404 0.000 0.728 237 A CB 0.703 19.437 19.000 -0.442 0.000 1.317 237 A HN 2.470 nan 8.150 nan 0.000 0.414 238 S N -1.177 114.165 115.700 -0.596 0.000 3.697 238 S HA -0.148 4.347 4.470 0.041 0.000 0.388 238 S C -0.487 173.918 174.600 -0.325 0.000 0.941 238 S CA 0.491 58.406 58.200 -0.476 0.000 1.247 238 S CB -1.973 60.848 63.200 -0.632 0.000 0.904 238 S HN 0.936 nan 8.310 nan 0.000 0.518 239 F N 1.936 121.820 119.950 -0.110 0.000 2.443 239 F HA 0.460 5.010 4.527 0.038 0.000 0.353 239 F C 1.763 177.546 175.800 -0.028 0.000 1.101 239 F CA -0.546 57.421 58.000 -0.055 0.000 1.226 239 F CB 0.631 39.596 39.000 -0.058 0.000 1.140 239 F HN 0.174 nan 8.300 nan 0.000 0.557 240 R N 1.551 122.151 120.500 0.167 0.000 2.206 240 R HA 0.133 4.498 4.340 0.041 0.000 0.198 240 R C -0.432 175.933 176.300 0.108 0.000 0.986 240 R CA 0.324 56.491 56.100 0.112 0.000 1.029 240 R CB -0.400 29.956 30.300 0.095 0.000 0.966 240 R HN 0.858 nan 8.270 nan 0.000 0.487 241 N N -2.414 116.369 118.700 0.138 0.000 3.046 241 N HA 0.083 4.848 4.740 0.041 0.000 0.243 241 N C 0.015 175.568 175.510 0.071 0.000 1.452 241 N CA -0.669 52.432 53.050 0.086 0.000 0.882 241 N CB 0.255 38.787 38.487 0.076 0.000 1.425 241 N HN -0.252 nan 8.380 nan 0.000 0.517 242 L N -0.243 120.990 121.223 0.017 0.000 2.395 242 L HA 0.055 4.420 4.340 0.041 0.000 0.218 242 L C 0.542 177.408 176.870 -0.006 0.000 1.130 242 L CA 0.753 55.575 54.840 -0.030 0.000 0.826 242 L CB -0.376 41.657 42.059 -0.044 0.000 0.941 242 L HN 0.612 nan 8.230 nan 0.000 0.451 243 D N 0.384 120.803 120.400 0.032 0.000 2.144 243 D HA -0.173 4.492 4.640 0.041 0.000 0.200 243 D C 1.900 178.242 176.300 0.069 0.000 0.978 243 D CA 1.082 55.108 54.000 0.042 0.000 0.833 243 D CB 0.098 40.928 40.800 0.051 0.000 0.961 243 D HN 0.407 nan 8.370 nan 0.000 0.470 244 E N 0.656 120.931 120.200 0.125 0.000 2.051 244 E HA -0.135 4.239 4.350 0.041 0.000 0.192 244 E C 2.298 179.047 176.600 0.248 0.000 0.991 244 E CA 0.334 56.858 56.400 0.207 0.000 0.799 244 E CB -0.134 29.748 29.700 0.304 0.000 0.748 244 E HN 0.174 nan 8.360 nan 0.000 0.449 245 L N 1.362 122.649 121.223 0.107 0.000 2.012 245 L HA -0.249 4.115 4.340 0.041 0.000 0.210 245 L C 2.115 178.927 176.870 -0.096 0.000 1.073 245 L CA 1.672 56.382 54.840 -0.216 0.000 0.748 245 L CB -0.059 41.691 42.059 -0.514 0.000 0.891 245 L HN -0.019 nan 8.230 nan 0.000 0.431 246 K N -0.225 120.141 120.400 -0.058 0.000 2.097 246 K HA -0.133 4.211 4.320 0.041 0.000 0.206 246 K C 2.049 178.638 176.600 -0.018 0.000 1.049 246 K CA 1.247 57.508 56.287 -0.042 0.000 0.933 246 K CB -0.310 32.173 32.500 -0.029 0.000 0.717 246 K HN 0.507 nan 8.250 nan 0.000 0.442 247 A N 0.750 123.576 122.820 0.011 0.000 2.067 247 A HA -0.064 4.280 4.320 0.041 0.000 0.219 247 A C 1.747 179.332 177.584 0.001 0.000 1.158 247 A CA 1.129 53.175 52.037 0.014 0.000 0.661 247 A CB -0.225 18.794 19.000 0.033 0.000 0.801 247 A HN 0.190 nan 8.150 nan 0.000 0.452 248 L N -0.742 120.488 121.223 0.012 0.000 2.693 248 L HA 0.290 4.654 4.340 0.041 0.000 0.235 248 L C 1.072 177.903 176.870 -0.065 0.000 1.127 248 L CA -0.254 54.575 54.840 -0.018 0.000 0.914 248 L CB -0.036 42.065 42.059 0.070 0.000 1.193 248 L HN 0.303 nan 8.230 nan 0.000 0.502 249 A N 0.512 123.296 122.820 -0.061 0.000 2.566 249 A HA 0.350 4.694 4.320 0.041 0.000 0.245 249 A C 1.397 178.933 177.584 -0.080 0.000 1.056 249 A CA 1.132 53.125 52.037 -0.072 0.000 0.757 249 A CB -0.284 18.679 19.000 -0.062 0.000 0.979 249 A HN 0.624 nan 8.150 nan 0.000 0.508 250 G N 1.802 110.555 108.800 -0.079 0.000 2.278 250 G HA2 -0.190 3.795 3.960 0.041 0.000 0.210 250 G HA3 -0.190 3.795 3.960 0.041 0.000 0.210 250 G C 0.450 175.291 174.900 -0.099 0.000 1.000 250 G CA -0.019 45.039 45.100 -0.070 0.000 0.635 250 G HN 1.098 nan 8.290 nan 0.000 0.495 251 I N 1.781 122.238 120.570 -0.188 0.000 2.948 251 I HA 0.132 4.327 4.170 0.041 0.000 0.290 251 I C 1.674 177.797 176.117 0.011 0.000 1.226 251 I CA 0.170 61.331 61.300 -0.232 0.000 1.413 251 I CB 0.517 38.377 38.000 -0.233 0.000 1.352 251 I HN 0.186 nan 8.210 nan 0.000 0.597 252 D N 4.531 125.019 120.400 0.147 0.000 2.160 252 D HA -0.177 4.488 4.640 0.041 0.000 0.189 252 D C -0.024 176.380 176.300 0.172 0.000 1.003 252 D CA 1.783 55.901 54.000 0.196 0.000 0.846 252 D CB -0.134 40.803 40.800 0.228 0.000 0.949 252 D HN 0.531 nan 8.370 nan 0.000 0.446 253 N N -0.692 118.090 118.700 0.137 0.000 2.284 253 N HA 0.428 5.193 4.740 0.041 0.000 0.289 253 N C -0.815 174.759 175.510 0.106 0.000 1.179 253 N CA -0.430 52.696 53.050 0.126 0.000 0.774 253 N CB 2.432 40.983 38.487 0.106 0.000 1.548 253 N HN -0.043 nan 8.380 nan 0.000 0.473 254 M N 0.652 120.307 119.600 0.092 0.000 2.327 254 M HA 0.241 4.746 4.480 0.041 0.000 0.298 254 M C -0.395 175.957 176.300 0.088 0.000 1.065 254 M CA -0.525 54.852 55.300 0.128 0.000 0.916 254 M CB 2.568 35.179 32.600 0.019 0.000 1.630 254 M HN 0.349 nan 8.290 nan 0.000 0.442 255 T N 4.378 119.005 114.554 0.123 0.000 2.799 255 T HA 0.787 5.162 4.350 0.041 0.000 0.286 255 T C -1.090 173.657 174.700 0.078 0.000 0.973 255 T CA -0.383 61.754 62.100 0.061 0.000 1.035 255 T CB 0.320 69.203 68.868 0.025 0.000 0.932 255 T HN 0.553 nan 8.240 nan 0.000 0.469 256 L N 7.437 128.661 121.223 0.002 0.000 2.408 256 L HA 0.558 4.922 4.340 0.041 0.000 0.268 256 L C -2.194 174.641 176.870 -0.058 0.000 0.986 256 L CA -2.479 52.341 54.840 -0.033 0.000 0.820 256 L CB 2.720 44.697 42.059 -0.136 0.000 1.303 256 L HN 0.486 nan 8.230 nan 0.000 0.411 257 P HA 0.144 nan 4.420 nan 0.000 0.274 257 P C 0.788 178.026 177.300 -0.104 0.000 1.237 257 P CA -0.399 62.672 63.100 -0.048 0.000 0.793 257 P CB 1.128 32.817 31.700 -0.018 0.000 0.977 258 L N 0.760 121.934 121.223 -0.080 0.000 2.079 258 L HA -0.226 4.139 4.340 0.041 0.000 0.210 258 L C 2.481 179.278 176.870 -0.121 0.000 1.081 258 L CA 1.914 56.689 54.840 -0.108 0.000 0.752 258 L CB -1.092 40.972 42.059 0.009 0.000 0.896 258 L HN 0.533 nan 8.230 nan 0.000 0.433 259 N N 1.004 119.667 118.700 -0.061 0.000 2.120 259 N HA -0.208 4.557 4.740 0.041 0.000 0.188 259 N C 1.811 177.281 175.510 -0.067 0.000 1.024 259 N CA 1.526 54.553 53.050 -0.039 0.000 0.852 259 N CB -0.587 37.893 38.487 -0.012 0.000 1.003 259 N HN 0.380 nan 8.380 nan 0.000 0.424 260 L N 0.322 121.489 121.223 -0.094 0.000 2.109 260 L HA 0.034 4.399 4.340 0.041 0.000 0.207 260 L C 2.646 179.408 176.870 -0.180 0.000 1.086 260 L CA 0.481 55.255 54.840 -0.112 0.000 0.760 260 L CB -0.350 41.645 42.059 -0.107 0.000 0.910 260 L HN 0.079 nan 8.230 nan 0.000 0.437 261 L N -0.259 120.777 121.223 -0.310 0.000 2.012 261 L HA -0.243 4.122 4.340 0.041 0.000 0.210 261 L C 2.613 179.242 176.870 -0.400 0.000 1.073 261 L CA 1.241 55.752 54.840 -0.549 0.000 0.748 261 L CB -0.416 40.955 42.059 -1.146 0.000 0.891 261 L HN 0.244 nan 8.230 nan 0.000 0.431 262 E N 0.199 120.253 120.200 -0.244 0.000 2.110 262 E HA -0.245 4.130 4.350 0.041 0.000 0.193 262 E C 2.187 178.864 176.600 0.128 0.000 0.988 262 E CA 1.418 57.885 56.400 0.113 0.000 0.804 262 E CB -0.033 29.743 29.700 0.127 0.000 0.745 262 E HN 0.404 nan 8.360 nan 0.000 0.458 263 Q N -0.423 119.395 119.800 0.030 0.000 2.124 263 Q HA -0.114 4.250 4.340 0.041 0.000 0.202 263 Q C 2.320 178.337 176.000 0.029 0.000 0.977 263 Q CA 1.434 57.253 55.803 0.027 0.000 0.850 263 Q CB -0.099 28.634 28.738 -0.009 0.000 0.901 263 Q HN 0.348 nan 8.270 nan 0.000 0.429 264 L N -0.937 120.292 121.223 0.009 0.000 2.072 264 L HA -0.181 4.183 4.340 0.041 0.000 0.205 264 L C 2.303 179.222 176.870 0.082 0.000 1.079 264 L CA 1.009 55.856 54.840 0.012 0.000 0.752 264 L CB -0.470 41.569 42.059 -0.034 0.000 0.906 264 L HN 0.249 nan 8.230 nan 0.000 0.436 265 Y N 1.553 121.877 120.300 0.040 0.000 2.181 265 Y HA -0.299 4.277 4.550 0.043 0.000 0.288 265 Y C 2.631 178.570 175.900 0.066 0.000 1.146 265 Y CA 2.101 60.267 58.100 0.110 0.000 1.164 265 Y CB -0.069 38.558 38.460 0.279 0.000 0.982 265 Y HN 0.364 nan 8.280 nan 0.000 0.515 266 E N -0.968 119.307 120.200 0.125 0.000 2.371 266 E HA 0.030 4.405 4.350 0.041 0.000 0.194 266 E C 0.855 177.439 176.600 -0.026 0.000 1.012 266 E CA 0.576 56.997 56.400 0.035 0.000 0.860 266 E CB -0.068 29.697 29.700 0.109 0.000 0.811 266 E HN 0.204 nan 8.360 nan 0.000 0.502 267 S N 0.143 115.829 115.700 -0.022 0.000 2.654 267 S HA 0.238 4.733 4.470 0.041 0.000 0.283 267 S C 0.587 175.159 174.600 -0.047 0.000 1.180 267 S CA -0.122 58.062 58.200 -0.027 0.000 1.021 267 S CB 1.568 64.760 63.200 -0.014 0.000 1.018 267 S HN 0.308 nan 8.310 nan 0.000 0.532 268 T N -0.469 114.062 114.554 -0.039 0.000 3.084 268 T HA 0.279 4.653 4.350 0.041 0.000 0.270 268 T C -0.335 174.346 174.700 -0.031 0.000 1.008 268 T CA -0.486 61.590 62.100 -0.040 0.000 0.900 268 T CB -0.274 68.570 68.868 -0.040 0.000 1.084 268 T HN 0.443 nan 8.240 nan 0.000 0.538 269 D N 4.779 125.163 120.400 -0.026 0.000 2.525 269 D HA 0.150 4.814 4.640 0.041 0.000 0.235 269 D C -2.173 174.112 176.300 -0.026 0.000 1.137 269 D CA -1.126 52.860 54.000 -0.023 0.000 0.868 269 D CB 0.829 41.617 40.800 -0.020 0.000 1.180 269 D HN 0.253 nan 8.370 nan 0.000 0.465 270 P HA 0.186 nan 4.420 nan 0.000 0.271 270 P C -0.346 176.938 177.300 -0.027 0.000 1.216 270 P CA 0.022 63.108 63.100 -0.023 0.000 0.771 270 P CB 0.709 32.398 31.700 -0.018 0.000 0.864 271 I N 2.574 123.126 120.570 -0.031 0.000 2.478 271 I HA 0.292 4.486 4.170 0.041 0.000 0.287 271 I C 0.446 176.543 176.117 -0.033 0.000 1.042 271 I CA -0.702 60.576 61.300 -0.036 0.000 1.067 271 I CB 2.147 40.118 38.000 -0.048 0.000 1.233 271 I HN 0.405 nan 8.210 nan 0.000 0.431 272 E N 4.253 124.435 120.200 -0.029 0.000 2.320 272 E HA 0.384 4.758 4.350 0.041 0.000 0.264 272 E C -0.786 175.799 176.600 -0.026 0.000 0.923 272 E CA -1.089 55.296 56.400 -0.024 0.000 0.796 272 E CB 1.584 31.274 29.700 -0.017 0.000 1.262 272 E HN 0.468 nan 8.360 nan 0.000 0.428 273 N N 0.837 119.524 118.700 -0.022 0.000 2.411 273 N HA -0.062 4.702 4.740 0.041 0.000 0.261 273 N C 0.122 175.622 175.510 -0.017 0.000 1.248 273 N CA 0.276 53.314 53.050 -0.021 0.000 0.885 273 N CB 0.537 39.018 38.487 -0.010 0.000 1.062 273 N HN 0.402 nan 8.380 nan 0.000 0.471 274 K N 2.381 122.764 120.400 -0.027 0.000 2.403 274 K HA 0.200 4.544 4.320 0.041 0.000 0.199 274 K C -0.501 176.085 176.600 -0.023 0.000 1.199 274 K CA 0.267 56.541 56.287 -0.022 0.000 0.924 274 K CB 0.291 32.774 32.500 -0.028 0.000 1.137 274 K HN 0.373 nan 8.250 nan 0.000 0.510 275 L N 2.721 123.907 121.223 -0.062 0.000 2.322 275 L HA 0.289 4.654 4.340 0.041 0.000 0.281 275 L C -0.726 176.153 176.870 0.014 0.000 1.014 275 L CA -0.434 54.354 54.840 -0.086 0.000 0.815 275 L CB 1.353 43.183 42.059 -0.382 0.000 1.247 275 L HN 0.273 nan 8.230 nan 0.000 0.421 276 N N -0.972 117.832 118.700 0.174 0.000 2.396 276 N HA 0.361 5.126 4.740 0.041 0.000 0.275 276 N C 0.351 176.037 175.510 0.292 0.000 1.218 276 N CA -0.267 52.922 53.050 0.232 0.000 0.812 276 N CB 1.140 39.696 38.487 0.115 0.000 1.592 276 N HN 0.294 nan 8.380 nan 0.000 0.480 277 S N -0.000 115.829 115.700 0.215 0.000 2.370 277 S HA -0.196 4.299 4.470 0.041 0.000 0.226 277 S C 1.176 175.796 174.600 0.033 0.000 1.033 277 S CA 0.952 59.188 58.200 0.060 0.000 1.011 277 S CB -0.494 62.716 63.200 0.017 0.000 0.852 277 S HN 0.604 nan 8.310 nan 0.000 0.457 278 E N 1.297 121.524 120.200 0.046 0.000 2.106 278 E HA -0.018 4.356 4.350 0.041 0.000 0.192 278 E C 2.314 178.933 176.600 0.032 0.000 0.984 278 E CA 1.053 57.468 56.400 0.025 0.000 0.806 278 E CB -0.756 28.959 29.700 0.024 0.000 0.750 278 E HN 0.577 nan 8.360 nan 0.000 0.458 279 S N 0.068 115.803 115.700 0.058 0.000 2.357 279 S HA -0.026 4.468 4.470 0.041 0.000 0.221 279 S C 1.983 176.625 174.600 0.069 0.000 1.031 279 S CA 1.049 59.285 58.200 0.059 0.000 0.982 279 S CB -0.039 63.202 63.200 0.069 0.000 0.853 279 S HN 0.304 nan 8.310 nan 0.000 0.458 280 A N 1.206 124.094 122.820 0.113 0.000 1.969 280 A HA -0.020 4.325 4.320 0.041 0.000 0.218 280 A C 1.977 179.589 177.584 0.045 0.000 1.169 280 A CA 1.350 53.465 52.037 0.130 0.000 0.635 280 A CB -0.489 18.680 19.000 0.281 0.000 0.810 280 A HN 0.569 nan 8.150 nan 0.000 0.445 281 K N -0.087 120.309 120.400 -0.006 0.000 2.107 281 K HA -0.203 4.141 4.320 0.041 0.000 0.211 281 K C 1.598 178.172 176.600 -0.043 0.000 1.049 281 K CA 1.653 57.907 56.287 -0.055 0.000 0.927 281 K CB -0.129 32.333 32.500 -0.063 0.000 0.714 281 K HN 0.458 nan 8.250 nan 0.000 0.452 282 E N 0.473 120.667 120.200 -0.010 0.000 2.347 282 E HA -0.138 4.237 4.350 0.041 0.000 0.196 282 E C 1.260 177.866 176.600 0.011 0.000 1.008 282 E CA 0.888 57.286 56.400 -0.004 0.000 0.852 282 E CB 0.093 29.796 29.700 0.006 0.000 0.783 282 E HN 0.465 nan 8.360 nan 0.000 0.505 283 E N 0.492 120.709 120.200 0.028 0.000 2.452 283 E HA 0.095 4.469 4.350 0.041 0.000 0.197 283 E C 0.928 177.565 176.600 0.061 0.000 1.022 283 E CA -0.075 56.352 56.400 0.044 0.000 0.890 283 E CB 0.398 30.134 29.700 0.060 0.000 0.918 283 E HN 0.029 nan 8.360 nan 0.000 0.496 284 G N 2.351 111.184 108.800 0.055 0.000 2.353 284 G HA2 0.188 4.172 3.960 0.041 0.000 0.239 284 G HA3 0.188 4.172 3.960 0.041 0.000 0.239 284 G C 0.564 175.561 174.900 0.161 0.000 1.295 284 G CA -0.288 44.880 45.100 0.114 0.000 0.884 284 G HN 0.048 nan 8.290 nan 0.000 0.537 285 V N 0.438 120.536 119.914 0.307 0.000 3.264 285 V HA 0.395 4.539 4.120 0.041 0.000 0.304 285 V C 0.446 176.827 176.094 0.478 0.000 1.086 285 V CA -1.218 61.258 62.300 0.292 0.000 1.090 285 V CB 1.054 32.969 31.823 0.152 0.000 1.112 285 V HN 0.636 nan 8.190 nan 0.000 0.472 286 E N 1.024 121.435 120.200 0.352 0.000 2.415 286 E HA 0.087 4.461 4.350 0.041 0.000 0.262 286 E C -0.084 176.777 176.600 0.434 0.000 1.038 286 E CA -0.002 56.609 56.400 0.351 0.000 0.921 286 E CB 0.434 30.259 29.700 0.208 0.000 0.950 286 E HN 0.694 nan 8.360 nan 0.000 0.438 287 K N 1.621 122.138 120.400 0.195 0.000 2.451 287 K HA 0.100 4.445 4.320 0.041 0.000 0.280 287 K C -0.048 176.657 176.600 0.175 0.000 1.020 287 K CA -0.144 56.136 56.287 -0.011 0.000 1.008 287 K CB 0.328 32.620 32.500 -0.346 0.000 0.917 287 K HN 0.357 nan 8.250 nan 0.000 0.478 288 V N -0.644 119.431 119.914 0.269 0.000 3.156 288 V HA 0.742 4.887 4.120 0.041 0.000 0.311 288 V C -0.831 175.273 176.094 0.017 0.000 1.208 288 V CA -0.923 61.437 62.300 0.101 0.000 1.063 288 V CB 1.787 33.674 31.823 0.107 0.000 1.098 288 V HN 0.706 nan 8.190 nan 0.000 0.452 289 S N -1.072 114.508 115.700 -0.199 0.000 2.536 289 S HA 0.806 5.300 4.470 0.041 0.000 0.271 289 S C -0.951 173.440 174.600 -0.348 0.000 1.134 289 S CA -0.353 57.765 58.200 -0.136 0.000 0.897 289 S CB 1.631 64.813 63.200 -0.030 0.000 1.094 289 S HN 0.719 nan 8.310 nan 0.000 0.473 290 F N 2.105 122.178 119.950 0.204 0.000 2.835 290 F HA 0.363 4.916 4.527 0.042 0.000 0.341 290 F C 1.496 177.503 175.800 0.345 0.000 0.940 290 F CA -0.296 57.892 58.000 0.314 0.000 1.125 290 F CB 0.000 39.228 39.000 0.381 0.000 0.974 290 F HN 0.554 nan 8.300 nan 0.000 0.601 291 I N 1.156 121.947 120.570 0.368 0.000 2.530 291 I HA -0.212 3.983 4.170 0.041 0.000 0.257 291 I C 1.416 177.707 176.117 0.290 0.000 1.179 291 I CA 1.644 63.074 61.300 0.216 0.000 1.440 291 I CB -0.351 37.670 38.000 0.036 0.000 1.087 291 I HN 0.070 nan 8.210 nan 0.000 0.440 292 N N -0.169 118.699 118.700 0.279 0.000 2.236 292 N HA 0.042 4.807 4.740 0.041 0.000 0.196 292 N C -0.216 175.443 175.510 0.249 0.000 1.114 292 N CA 0.258 53.446 53.050 0.230 0.000 0.859 292 N CB 0.247 38.809 38.487 0.127 0.000 0.982 292 N HN 0.262 nan 8.380 nan 0.000 0.493 293 D N 0.628 121.217 120.400 0.315 0.000 2.378 293 D HA 0.062 4.726 4.640 0.041 0.000 0.265 293 D C 0.781 177.113 176.300 0.052 0.000 1.229 293 D CA -0.207 53.910 54.000 0.196 0.000 0.914 293 D CB 1.069 41.992 40.800 0.204 0.000 1.140 293 D HN 0.045 nan 8.370 nan 0.000 0.516 294 E N 2.544 122.608 120.200 -0.226 0.000 2.038 294 E HA -0.134 4.241 4.350 0.041 0.000 0.195 294 E C -0.985 175.349 176.600 -0.443 0.000 1.000 294 E CA 1.147 56.998 56.400 -0.915 0.000 0.803 294 E CB -0.056 29.161 29.700 -0.805 0.000 0.750 294 E HN 0.287 nan 8.360 nan 0.000 0.448 295 P HA -0.159 nan 4.420 nan 0.000 0.216 295 P C 0.859 178.221 177.300 0.104 0.000 1.150 295 P CA 1.552 64.632 63.100 -0.033 0.000 0.837 295 P CB -0.110 31.588 31.700 -0.004 0.000 0.786 296 H N -1.356 117.754 119.070 0.065 0.000 2.357 296 H HA -0.104 4.477 4.556 0.041 0.000 0.301 296 H C 1.810 177.335 175.328 0.328 0.000 1.082 296 H CA 1.313 57.478 56.048 0.196 0.000 1.342 296 H CB -1.119 28.752 29.762 0.180 0.000 1.389 296 H HN -0.010 nan 8.280 nan 0.000 0.511 297 F N 1.227 121.233 119.950 0.092 0.000 2.065 297 F HA -0.208 4.342 4.527 0.039 0.000 0.298 297 F C 2.473 178.181 175.800 -0.153 0.000 1.112 297 F CA 1.893 59.859 58.000 -0.055 0.000 1.212 297 F CB -0.206 38.792 39.000 -0.002 0.000 0.975 297 F HN 0.042 nan 8.300 nan 0.000 0.476 298 R N -1.374 119.141 120.500 0.026 0.000 2.081 298 R HA -0.213 4.152 4.340 0.041 0.000 0.235 298 R C 2.187 178.429 176.300 -0.095 0.000 1.131 298 R CA 1.806 57.882 56.100 -0.041 0.000 0.960 298 R CB -0.990 29.307 30.300 -0.005 0.000 0.856 298 R HN 0.450 nan 8.270 nan 0.000 0.436 299 Y N 1.111 121.341 120.300 -0.117 0.000 2.145 299 Y HA -0.225 4.349 4.550 0.041 0.000 0.286 299 Y C 2.127 177.940 175.900 -0.144 0.000 1.145 299 Y CA 1.414 59.461 58.100 -0.089 0.000 1.148 299 Y CB -0.230 38.226 38.460 -0.006 0.000 0.981 299 Y HN -0.241 nan 8.280 nan 0.000 0.507 300 V N 0.035 119.845 119.914 -0.174 0.000 2.358 300 V HA -0.268 3.876 4.120 0.041 0.000 0.246 300 V C 2.329 178.173 176.094 -0.416 0.000 1.047 300 V CA 1.676 63.812 62.300 -0.273 0.000 1.035 300 V CB -0.910 30.793 31.823 -0.199 0.000 0.658 300 V HN 0.461 nan 8.190 nan 0.000 0.452 301 L N 0.912 121.796 121.223 -0.566 0.000 2.046 301 L HA -0.186 4.179 4.340 0.041 0.000 0.208 301 L C 2.232 178.885 176.870 -0.360 0.000 1.077 301 L CA 2.076 56.592 54.840 -0.539 0.000 0.747 301 L CB -1.098 40.525 42.059 -0.727 0.000 0.896 301 L HN 0.387 nan 8.230 nan 0.000 0.432 302 N N -0.602 117.895 118.700 -0.338 0.000 2.289 302 N HA -0.199 4.566 4.740 0.041 0.000 0.184 302 N C 1.412 176.740 175.510 -0.305 0.000 1.016 302 N CA 1.029 53.910 53.050 -0.283 0.000 0.872 302 N CB 0.099 38.433 38.487 -0.256 0.000 0.973 302 N HN 0.454 nan 8.380 nan 0.000 0.433 303 E N 0.581 120.552 120.200 -0.383 0.000 2.347 303 E HA -0.092 4.282 4.350 0.041 0.000 0.196 303 E C -0.105 176.376 176.600 -0.197 0.000 1.008 303 E CA 0.428 56.644 56.400 -0.306 0.000 0.852 303 E CB -0.265 29.236 29.700 -0.332 0.000 0.783 303 E HN 0.300 nan 8.360 nan 0.000 0.505 304 D N 1.211 121.483 120.400 -0.213 0.000 2.468 304 D HA -0.007 4.657 4.640 0.041 0.000 0.218 304 D C 1.021 177.183 176.300 -0.232 0.000 1.155 304 D CA -0.035 53.854 54.000 -0.185 0.000 0.924 304 D CB 0.645 41.334 40.800 -0.185 0.000 1.029 304 D HN 0.018 nan 8.370 nan 0.000 0.515 305 Q N 3.997 123.668 119.800 -0.215 0.000 2.061 305 Q HA -0.202 4.162 4.340 0.041 0.000 0.204 305 Q C 1.789 177.488 176.000 -0.501 0.000 0.984 305 Q CA 1.134 56.793 55.803 -0.239 0.000 0.846 305 Q CB 0.057 28.745 28.738 -0.082 0.000 0.902 305 Q HN 0.498 nan 8.270 nan 0.000 0.421 306 M N 0.325 119.369 119.600 -0.927 0.000 2.065 306 M HA -0.190 4.315 4.480 0.041 0.000 0.259 306 M C 2.029 177.859 176.300 -0.783 0.000 1.069 306 M CA 2.275 56.646 55.300 -1.548 0.000 1.110 306 M CB -0.897 30.736 32.600 -1.611 0.000 1.328 306 M HN 0.337 nan 8.290 nan 0.000 0.405 307 A N -0.586 121.954 122.820 -0.467 0.000 1.898 307 A HA -0.135 4.209 4.320 0.041 0.000 0.216 307 A C 2.144 179.564 177.584 -0.273 0.000 1.181 307 A CA 2.289 54.154 52.037 -0.286 0.000 0.620 307 A CB -1.266 17.662 19.000 -0.119 0.000 0.819 307 A HN 0.605 nan 8.150 nan 0.000 0.442 308 T N 0.028 114.431 114.554 -0.252 0.000 2.708 308 T HA -0.147 4.228 4.350 0.041 0.000 0.266 308 T C 1.794 176.384 174.700 -0.184 0.000 1.037 308 T CA 1.742 63.736 62.100 -0.177 0.000 1.146 308 T CB -0.264 68.507 68.868 -0.161 0.000 0.865 308 T HN 0.647 nan 8.240 nan 0.000 0.435 309 E N 0.461 120.516 120.200 -0.241 0.000 2.072 309 E HA -0.092 4.283 4.350 0.041 0.000 0.191 309 E C 2.439 178.879 176.600 -0.267 0.000 0.985 309 E CA 0.700 56.985 56.400 -0.191 0.000 0.801 309 E CB 0.042 29.676 29.700 -0.110 0.000 0.750 309 E HN 0.218 nan 8.360 nan 0.000 0.452 310 K N 0.677 120.781 120.400 -0.494 0.000 2.103 310 K HA -0.100 4.245 4.320 0.041 0.000 0.204 310 K C 2.206 178.416 176.600 -0.649 0.000 1.052 310 K CA 0.443 56.264 56.287 -0.777 0.000 0.945 310 K CB -0.412 31.161 32.500 -1.545 0.000 0.722 310 K HN 0.100 nan 8.250 nan 0.000 0.443 311 L N 1.282 122.261 121.223 -0.407 0.000 1.994 311 L HA -0.124 4.240 4.340 0.041 0.000 0.208 311 L C 2.440 179.311 176.870 0.002 0.000 1.071 311 L CA 1.916 56.763 54.840 0.012 0.000 0.745 311 L CB -1.116 41.003 42.059 0.099 0.000 0.892 311 L HN 0.118 nan 8.230 nan 0.000 0.431 312 S N -0.993 114.698 115.700 -0.015 0.000 2.359 312 S HA -0.277 4.218 4.470 0.041 0.000 0.224 312 S C 1.878 176.483 174.600 0.008 0.000 1.035 312 S CA 1.862 60.089 58.200 0.045 0.000 1.018 312 S CB -0.586 62.624 63.200 0.017 0.000 0.876 312 S HN 0.699 nan 8.310 nan 0.000 0.448 313 D N -0.219 120.142 120.400 -0.065 0.000 2.144 313 D HA 0.048 4.713 4.640 0.041 0.000 0.200 313 D C 2.042 178.288 176.300 -0.091 0.000 0.978 313 D CA 1.280 55.237 54.000 -0.073 0.000 0.833 313 D CB -0.776 39.963 40.800 -0.101 0.000 0.961 313 D HN 0.466 nan 8.370 nan 0.000 0.470 314 G N 0.330 109.064 108.800 -0.109 0.000 2.418 314 G HA2 -0.211 3.774 3.960 0.041 0.000 0.217 314 G HA3 -0.211 3.774 3.960 0.041 0.000 0.217 314 G C 1.739 176.555 174.900 -0.139 0.000 1.158 314 G CA 0.619 45.613 45.100 -0.176 0.000 0.771 314 G HN 0.334 nan 8.290 nan 0.000 0.545 315 I N 0.069 120.637 120.570 -0.003 0.000 2.179 315 I HA -0.161 4.034 4.170 0.041 0.000 0.242 315 I C 3.057 179.222 176.117 0.079 0.000 1.088 315 I CA 1.011 62.350 61.300 0.065 0.000 1.357 315 I CB -0.197 37.835 38.000 0.052 0.000 1.051 315 I HN 0.078 nan 8.210 nan 0.000 0.409 316 R N 0.753 121.284 120.500 0.052 0.000 2.081 316 R HA -0.160 4.205 4.340 0.041 0.000 0.235 316 R C 2.340 178.659 176.300 0.033 0.000 1.131 316 R CA 1.307 57.436 56.100 0.050 0.000 0.960 316 R CB -0.259 30.059 30.300 0.030 0.000 0.856 316 R HN 0.369 nan 8.270 nan 0.000 0.436 317 K N -0.186 120.195 120.400 -0.032 0.000 2.026 317 K HA -0.120 4.225 4.320 0.041 0.000 0.208 317 K C 1.970 178.598 176.600 0.047 0.000 1.048 317 K CA 1.349 57.602 56.287 -0.057 0.000 0.929 317 K CB -0.188 32.198 32.500 -0.190 0.000 0.713 317 K HN 0.052 nan 8.250 nan 0.000 0.439 318 F N 1.643 121.625 119.950 0.055 0.000 2.234 318 F HA -0.117 4.444 4.527 0.057 0.000 0.299 318 F C 2.564 178.391 175.800 0.044 0.000 1.087 318 F CA 0.779 58.809 58.000 0.050 0.000 1.340 318 F CB -0.782 38.246 39.000 0.046 0.000 1.031 318 F HN -0.061 nan 8.300 nan 0.000 0.500 319 S N -0.005 115.830 115.700 0.224 0.000 2.368 319 S HA -0.160 4.335 4.470 0.041 0.000 0.225 319 S C 2.394 177.064 174.600 0.116 0.000 1.030 319 S CA 1.033 59.318 58.200 0.142 0.000 0.999 319 S CB -0.641 62.626 63.200 0.112 0.000 0.844 319 S HN 0.351 nan 8.310 nan 0.000 0.459 320 A N 1.862 124.747 122.820 0.108 0.000 1.972 320 A HA -0.144 4.200 4.320 0.041 0.000 0.219 320 A C 1.752 179.401 177.584 0.107 0.000 1.169 320 A CA 1.567 53.656 52.037 0.088 0.000 0.635 320 A CB -0.510 18.530 19.000 0.067 0.000 0.810 320 A HN 0.345 nan 8.150 nan 0.000 0.446 321 D N -0.071 120.417 120.400 0.146 0.000 2.183 321 D HA -0.061 4.603 4.640 0.041 0.000 0.203 321 D C 1.822 178.199 176.300 0.128 0.000 0.969 321 D CA 0.947 55.036 54.000 0.149 0.000 0.842 321 D CB -0.244 40.684 40.800 0.213 0.000 0.957 321 D HN 0.534 nan 8.370 nan 0.000 0.484 322 I N 1.253 121.899 120.570 0.127 0.000 2.252 322 I HA -0.181 4.014 4.170 0.041 0.000 0.245 322 I C 2.286 178.487 176.117 0.140 0.000 1.102 322 I CA 0.874 62.245 61.300 0.117 0.000 1.385 322 I CB -0.066 37.995 38.000 0.101 0.000 1.064 322 I HN -0.119 nan 8.210 nan 0.000 0.414 323 E N 1.069 121.335 120.200 0.110 0.000 2.110 323 E HA -0.200 4.175 4.350 0.041 0.000 0.193 323 E C 2.351 179.037 176.600 0.143 0.000 0.988 323 E CA 1.420 57.876 56.400 0.093 0.000 0.804 323 E CB -0.256 29.462 29.700 0.030 0.000 0.745 323 E HN 0.511 nan 8.360 nan 0.000 0.458 324 A N 1.400 124.294 122.820 0.123 0.000 1.902 324 A HA -0.157 4.187 4.320 0.041 0.000 0.217 324 A C 2.251 179.918 177.584 0.138 0.000 1.181 324 A CA 1.152 53.262 52.037 0.122 0.000 0.623 324 A CB -0.572 18.488 19.000 0.100 0.000 0.818 324 A HN 0.224 nan 8.150 nan 0.000 0.443 325 L N -1.617 119.690 121.223 0.140 0.000 2.046 325 L HA -0.141 4.223 4.340 0.041 0.000 0.208 325 L C 2.273 179.234 176.870 0.151 0.000 1.077 325 L CA 2.261 57.179 54.840 0.130 0.000 0.747 325 L CB -0.874 41.252 42.059 0.111 0.000 0.896 325 L HN 0.538 nan 8.230 nan 0.000 0.432 326 Y N 0.118 120.451 120.300 0.055 0.000 2.128 326 Y HA -0.308 4.255 4.550 0.021 0.000 0.284 326 Y C 2.351 178.285 175.900 0.056 0.000 1.154 326 Y CA 1.944 60.075 58.100 0.052 0.000 1.149 326 Y CB 0.013 38.511 38.460 0.064 0.000 0.976 326 Y HN 0.082 nan 8.280 nan 0.000 0.505 327 K N 0.484 121.077 120.400 0.321 0.000 2.057 327 K HA -0.184 4.160 4.320 0.041 0.000 0.206 327 K C 2.200 178.867 176.600 0.112 0.000 1.050 327 K CA 1.435 57.852 56.287 0.216 0.000 0.935 327 K CB -1.019 31.591 32.500 0.184 0.000 0.715 327 K HN 0.482 nan 8.250 nan 0.000 0.439 328 L N 0.901 122.184 121.223 0.099 0.000 2.012 328 L HA -0.194 4.171 4.340 0.041 0.000 0.210 328 L C 2.109 179.001 176.870 0.038 0.000 1.073 328 L CA 1.193 56.077 54.840 0.074 0.000 0.748 328 L CB -0.188 41.922 42.059 0.086 0.000 0.891 328 L HN -0.139 nan 8.230 nan 0.000 0.431 329 V N 0.028 119.942 119.914 0.000 0.000 2.358 329 V HA -0.294 3.851 4.120 0.041 0.000 0.246 329 V C 2.481 178.513 176.094 -0.104 0.000 1.047 329 V CA 2.061 64.320 62.300 -0.068 0.000 1.035 329 V CB -0.637 31.116 31.823 -0.116 0.000 0.658 329 V HN 0.579 nan 8.190 nan 0.000 0.452 330 E N 0.269 120.398 120.200 -0.118 0.000 2.070 330 E HA -0.332 4.043 4.350 0.041 0.000 0.197 330 E C 2.263 178.857 176.600 -0.010 0.000 1.004 330 E CA 2.013 58.364 56.400 -0.081 0.000 0.805 330 E CB -0.138 29.556 29.700 -0.010 0.000 0.744 330 E HN 0.730 nan 8.360 nan 0.000 0.451 331 E N -0.081 120.134 120.200 0.026 0.000 2.051 331 E HA -0.218 4.156 4.350 0.041 0.000 0.192 331 E C 2.009 178.641 176.600 0.053 0.000 0.991 331 E CA 1.203 57.636 56.400 0.054 0.000 0.799 331 E CB 0.154 29.895 29.700 0.069 0.000 0.748 331 E HN 0.066 nan 8.360 nan 0.000 0.449 332 K N 0.180 120.600 120.400 0.034 0.000 2.057 332 K HA -0.144 4.200 4.320 0.041 0.000 0.206 332 K C 2.079 178.691 176.600 0.021 0.000 1.050 332 K CA 1.022 57.344 56.287 0.059 0.000 0.935 332 K CB -0.434 32.081 32.500 0.025 0.000 0.715 332 K HN 0.220 nan 8.250 nan 0.000 0.439 333 M N 1.041 120.574 119.600 -0.111 0.000 2.149 333 M HA -0.131 4.374 4.480 0.041 0.000 0.261 333 M C 1.885 178.097 176.300 -0.147 0.000 1.064 333 M CA 1.181 56.352 55.300 -0.215 0.000 1.102 333 M CB -0.373 32.123 32.600 -0.172 0.000 1.369 333 M HN 0.034 nan 8.290 nan 0.000 0.408 334 L N 0.153 121.347 121.223 -0.048 0.000 2.056 334 L HA -0.131 4.233 4.340 0.041 0.000 0.207 334 L C 2.065 178.814 176.870 -0.202 0.000 1.078 334 L CA 1.923 56.680 54.840 -0.139 0.000 0.749 334 L CB -0.932 41.090 42.059 -0.062 0.000 0.901 334 L HN 0.416 nan 8.230 nan 0.000 0.433 335 E N -1.588 118.648 120.200 0.060 0.000 2.085 335 E HA -0.268 4.107 4.350 0.041 0.000 0.194 335 E C 2.070 178.799 176.600 0.214 0.000 0.994 335 E CA 1.456 58.000 56.400 0.239 0.000 0.801 335 E CB -0.160 29.672 29.700 0.221 0.000 0.743 335 E HN 0.575 nan 8.360 nan 0.000 0.453 336 H N -0.423 118.626 119.070 -0.035 0.000 2.293 336 H HA -0.083 4.500 4.556 0.046 0.000 0.300 336 H C 1.917 177.195 175.328 -0.083 0.000 1.082 336 H CA 1.822 57.821 56.048 -0.082 0.000 1.308 336 H CB -0.352 29.292 29.762 -0.197 0.000 1.375 336 H HN 0.305 nan 8.280 nan 0.000 0.495 337 H N -1.341 117.745 119.070 0.026 0.000 2.352 337 H HA -0.119 4.463 4.556 0.042 0.000 0.299 337 H C 1.979 177.291 175.328 -0.026 0.000 1.097 337 H CA 1.620 57.637 56.048 -0.052 0.000 1.311 337 H CB -0.001 29.667 29.762 -0.156 0.000 1.377 337 H HN 0.570 nan 8.280 nan 0.000 0.504 338 H N -1.280 117.822 119.070 0.053 0.000 2.395 338 H HA 0.017 4.599 4.556 0.043 0.000 0.299 338 H C 0.476 175.569 175.328 -0.393 0.000 1.070 338 H CA 0.298 56.220 56.048 -0.210 0.000 1.356 338 H CB 0.405 29.960 29.762 -0.344 0.000 1.401 338 H HN 0.372 nan 8.280 nan 0.000 0.524 339 H N 0.000 119.151 119.070 0.135 0.000 2.539 339 H HA 0.000 4.580 4.556 0.039 0.000 0.296 339 H CA 0.000 56.075 56.048 0.044 0.000 1.023 339 H CB 0.000 29.771 29.762 0.015 0.000 1.292 339 H HN 0.000 nan 8.280 nan 0.000 0.496