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 1fnt_1_B DATA FIRST_RESID 4 DATA SEQUENCE RYSFSLTTFS PSGKLGQIDY ALTAVKQGVT SLGIKATNGV VIATEKKSSS DATA SEQUENCE PLAMSETLSK VSLLTPDIGA VYSGMGPDYR VLVDKSRKVA HTSYKRIYGE DATA SEQUENCE YPPTKLLVSE VAKIMQEATQ SGGVRPFGVS LLIAGHDEFN GFSLYQVDPS DATA SEQUENCE GSYFPWKATA IGKGSVAAKT FLEKRWNDEL ELEDAIHIAL LTLKESVEGE DATA SEQUENCE FNGDTIELAI IGDENPDLLG YTGIPTDKGP RFRKLTSQEI NDRLEAL 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.333 176.300 0.056 0.000 0.893 4 R CA 0.000 56.126 56.100 0.043 0.000 0.921 4 R CB 0.000 30.316 30.300 0.026 0.000 0.687 5 Y N -2.045 118.290 120.300 0.058 0.000 2.566 5 Y HA 0.748 5.299 4.550 0.000 0.000 0.303 5 Y C 0.950 176.881 175.900 0.053 0.000 1.609 5 Y CA 0.386 58.519 58.100 0.056 0.000 1.079 5 Y CB -0.162 38.338 38.460 0.067 0.000 3.725 5 Y HN 2.128 nan 8.280 nan 0.000 0.279 6 S N 0.051 115.783 115.700 0.053 0.000 2.574 6 S HA 0.579 5.049 4.470 0.000 0.000 0.242 6 S C 1.277 175.909 174.600 0.053 0.000 0.982 6 S CA 0.607 58.836 58.200 0.049 0.000 0.977 6 S CB -1.271 61.958 63.200 0.048 0.000 0.814 6 S HN 2.264 nan 8.310 nan 0.000 0.464 7 F N 1.286 121.281 119.950 0.076 0.000 1.980 7 F HA 0.516 5.044 4.527 0.000 0.000 0.297 7 F C 1.871 177.736 175.800 0.109 0.000 1.285 7 F CA 0.238 58.302 58.000 0.107 0.000 1.168 7 F CB -1.409 37.733 39.000 0.236 0.000 0.959 7 F HN 0.607 nan 8.300 nan 0.000 0.503 8 S N 0.626 116.419 115.700 0.155 0.000 3.899 8 S HA 0.533 5.003 4.470 0.000 0.000 0.465 8 S C -0.056 174.575 174.600 0.051 0.000 0.974 8 S CA 1.196 59.458 58.200 0.104 0.000 1.596 8 S CB -2.028 61.208 63.200 0.061 0.000 0.943 8 S HN 2.725 nan 8.310 nan 0.000 0.575 9 L N 1.388 122.633 121.223 0.036 0.000 4.177 9 L HA 0.483 4.823 4.340 0.000 0.000 0.196 9 L C 0.037 176.897 176.870 -0.017 0.000 1.035 9 L CA -0.495 54.349 54.840 0.007 0.000 0.999 9 L CB -0.549 41.514 42.059 0.007 0.000 1.332 9 L HN 0.739 nan 8.230 nan 0.000 0.353 10 T N 2.154 116.686 114.554 -0.037 0.000 3.316 10 T HA 0.636 4.986 4.350 0.000 0.000 0.341 10 T C 0.106 174.744 174.700 -0.105 0.000 1.397 10 T CA 0.575 62.629 62.100 -0.077 0.000 1.085 10 T CB 0.019 68.841 68.868 -0.076 0.000 1.160 10 T HN 1.283 nan 8.240 nan 0.000 0.694 11 T N 1.739 116.218 114.554 -0.124 0.000 2.886 11 T HA 0.396 4.746 4.350 0.000 0.000 0.330 11 T C -0.894 173.737 174.700 -0.115 0.000 1.488 11 T CA -0.743 61.283 62.100 -0.124 0.000 1.054 11 T CB 0.617 69.487 68.868 0.003 0.000 1.348 11 T HN 0.294 nan 8.240 nan 0.000 0.489 12 F N 3.287 123.236 119.950 -0.000 0.000 2.602 12 F HA 0.217 4.744 4.527 0.000 0.000 0.385 12 F C 1.645 177.445 175.800 -0.000 0.000 1.063 12 F CA 0.044 58.043 58.000 -0.002 0.000 1.233 12 F CB 0.258 39.257 39.000 -0.002 0.000 1.067 12 F HN 0.451 nan 8.300 nan 0.000 0.564 13 S N 4.059 119.865 115.700 0.176 0.000 2.592 13 S HA 0.279 4.750 4.470 0.000 0.000 0.271 13 S C -1.668 173.001 174.600 0.115 0.000 1.326 13 S CA -1.227 57.037 58.200 0.106 0.000 1.024 13 S CB 1.384 64.620 63.200 0.061 0.000 0.921 13 S HN 0.384 nan 8.310 nan 0.000 0.527 14 P HA -0.211 nan 4.420 nan 0.000 0.222 14 P C 1.356 178.678 177.300 0.036 0.000 1.155 14 P CA 1.990 65.117 63.100 0.046 0.000 0.890 14 P CB -0.131 31.589 31.700 0.033 0.000 0.790 15 S N -2.114 113.613 115.700 0.044 0.000 2.331 15 S HA 0.123 4.593 4.470 0.000 0.000 0.208 15 S C 1.859 176.490 174.600 0.051 0.000 1.032 15 S CA 1.526 59.748 58.200 0.036 0.000 0.991 15 S CB -0.915 62.307 63.200 0.036 0.000 0.980 15 S HN 0.392 nan 8.310 nan 0.000 0.433 16 G N -0.072 108.789 108.800 0.102 0.000 4.476 16 G HA2 0.072 4.032 3.960 0.000 0.000 0.169 16 G HA3 0.072 4.032 3.960 0.000 0.000 0.169 16 G C -0.488 174.552 174.900 0.234 0.000 0.802 16 G CA -0.596 44.619 45.100 0.191 0.000 0.782 16 G HN 0.206 nan 8.290 nan 0.000 0.461 17 K N 1.905 122.375 120.400 0.117 0.000 2.453 17 K HA 0.124 4.445 4.320 0.000 0.000 0.280 17 K C -0.335 176.268 176.600 0.006 0.000 1.045 17 K CA -0.113 56.203 56.287 0.049 0.000 1.059 17 K CB 1.315 33.822 32.500 0.012 0.000 0.901 17 K HN 0.045 nan 8.250 nan 0.000 0.475 18 L N 4.033 125.221 121.223 -0.058 0.000 2.360 18 L HA 0.053 4.393 4.340 0.000 0.000 0.276 18 L C 1.568 178.363 176.870 -0.125 0.000 1.121 18 L CA 0.872 55.621 54.840 -0.152 0.000 0.845 18 L CB 0.521 42.455 42.059 -0.208 0.000 1.143 18 L HN 0.871 nan 8.230 nan 0.000 0.452 19 G N 4.162 112.894 108.800 -0.113 0.000 2.833 19 G HA2 -0.271 3.689 3.960 0.000 0.000 0.186 19 G HA3 -0.271 3.689 3.960 0.000 0.000 0.186 19 G C 1.002 175.822 174.900 -0.134 0.000 1.437 19 G CA 0.472 45.512 45.100 -0.099 0.000 0.813 19 G HN 0.752 nan 8.290 nan 0.000 0.663 20 Q N -0.033 119.757 119.800 -0.017 0.000 2.045 20 Q HA -0.252 4.088 4.340 0.000 0.000 0.215 20 Q C 2.717 178.709 176.000 -0.013 0.000 1.026 20 Q CA 2.010 57.853 55.803 0.068 0.000 0.885 20 Q CB -0.805 27.970 28.738 0.062 0.000 0.984 20 Q HN 0.655 nan 8.270 nan 0.000 0.414 21 I N 1.086 121.631 120.570 -0.041 0.000 2.242 21 I HA -0.400 3.771 4.170 0.000 0.000 0.242 21 I C 1.822 177.912 176.117 -0.045 0.000 0.998 21 I CA 2.010 63.289 61.300 -0.034 0.000 1.283 21 I CB -0.568 37.403 38.000 -0.049 0.000 0.985 21 I HN 0.228 nan 8.210 nan 0.000 0.415 22 D N -0.294 120.019 120.400 -0.144 0.000 2.117 22 D HA -0.183 4.457 4.640 0.000 0.000 0.197 22 D C 2.017 178.242 176.300 -0.125 0.000 0.987 22 D CA 1.414 55.313 54.000 -0.168 0.000 0.829 22 D CB -0.400 40.246 40.800 -0.257 0.000 0.961 22 D HN 0.411 nan 8.370 nan 0.000 0.460 23 Y N 0.893 121.205 120.300 0.021 0.000 2.497 23 Y HA 0.072 4.622 4.550 0.000 0.000 0.292 23 Y C 2.278 178.195 175.900 0.028 0.000 1.137 23 Y CA 0.285 58.398 58.100 0.021 0.000 1.285 23 Y CB -0.719 37.749 38.460 0.012 0.000 0.991 23 Y HN -0.059 nan 8.280 nan 0.000 0.556 24 A N -0.455 122.454 122.820 0.149 0.000 1.898 24 A HA -0.029 4.292 4.320 0.000 0.000 0.214 24 A C 1.758 179.407 177.584 0.108 0.000 1.183 24 A CA 0.862 52.970 52.037 0.118 0.000 0.622 24 A CB -0.784 18.271 19.000 0.092 0.000 0.824 24 A HN 0.281 nan 8.150 nan 0.000 0.444 25 L N 0.546 121.821 121.223 0.087 0.000 2.700 25 L HA 0.001 4.341 4.340 0.000 0.000 0.240 25 L C 1.960 178.880 176.870 0.084 0.000 1.162 25 L CA 1.493 56.383 54.840 0.084 0.000 0.874 25 L CB -0.958 41.142 42.059 0.068 0.000 1.001 25 L HN 0.324 nan 8.230 nan 0.000 0.447 26 T N -1.537 113.078 114.554 0.103 0.000 3.021 26 T HA 0.105 4.455 4.350 0.000 0.000 0.245 26 T C 1.889 176.644 174.700 0.091 0.000 1.028 26 T CA 0.775 62.939 62.100 0.106 0.000 1.139 26 T CB 0.155 69.119 68.868 0.159 0.000 0.884 26 T HN 0.330 nan 8.240 nan 0.000 0.457 27 A N 1.018 123.897 122.820 0.098 0.000 2.172 27 A HA 0.075 4.395 4.320 0.000 0.000 0.216 27 A C 2.246 179.883 177.584 0.089 0.000 1.154 27 A CA 0.813 52.903 52.037 0.087 0.000 0.701 27 A CB -0.676 18.379 19.000 0.091 0.000 0.789 27 A HN 0.350 nan 8.150 nan 0.000 0.465 28 V N 0.010 119.977 119.914 0.089 0.000 2.278 28 V HA -0.138 3.982 4.120 0.000 0.000 0.238 28 V C 2.374 178.502 176.094 0.057 0.000 1.039 28 V CA 1.648 63.999 62.300 0.084 0.000 1.017 28 V CB -0.567 31.309 31.823 0.089 0.000 0.657 28 V HN 0.354 nan 8.190 nan 0.000 0.462 29 K N 0.224 120.655 120.400 0.052 0.000 2.113 29 K HA -0.266 4.054 4.320 0.000 0.000 0.208 29 K C 2.119 178.736 176.600 0.027 0.000 1.047 29 K CA 1.675 57.982 56.287 0.034 0.000 0.928 29 K CB -0.414 32.110 32.500 0.039 0.000 0.716 29 K HN 0.533 nan 8.250 nan 0.000 0.446 30 Q N 0.350 120.172 119.800 0.038 0.000 2.123 30 Q HA -0.042 4.299 4.340 0.000 0.000 0.199 30 Q C 0.916 176.930 176.000 0.024 0.000 0.966 30 Q CA 0.712 56.534 55.803 0.031 0.000 0.845 30 Q CB -0.096 28.666 28.738 0.039 0.000 0.907 30 Q HN 0.277 nan 8.270 nan 0.000 0.439 31 G N 0.408 109.229 108.800 0.034 0.000 2.744 31 G HA2 0.137 4.098 3.960 0.000 0.000 0.257 31 G HA3 0.137 4.098 3.960 0.000 0.000 0.257 31 G C -0.124 174.766 174.900 -0.016 0.000 1.244 31 G CA -0.342 44.775 45.100 0.029 0.000 0.916 31 G HN 0.166 nan 8.290 nan 0.000 0.564 32 V N -0.440 119.444 119.914 -0.051 0.000 3.032 32 V HA 0.106 4.226 4.120 0.000 0.000 0.307 32 V C 1.029 177.044 176.094 -0.130 0.000 1.097 32 V CA 0.033 62.269 62.300 -0.106 0.000 1.191 32 V CB 0.638 32.359 31.823 -0.169 0.000 0.964 32 V HN 0.739 nan 8.190 nan 0.000 0.494 33 T N 3.378 117.860 114.554 -0.120 0.000 2.832 33 T HA 0.426 4.776 4.350 0.000 0.000 0.296 33 T C 0.047 174.655 174.700 -0.153 0.000 0.968 33 T CA -0.088 61.943 62.100 -0.116 0.000 1.107 33 T CB 0.982 69.799 68.868 -0.085 0.000 0.916 33 T HN 0.781 nan 8.240 nan 0.000 0.517 34 S N 2.202 117.810 115.700 -0.155 0.000 2.541 34 S HA 0.795 5.266 4.470 0.000 0.000 0.271 34 S C -1.139 173.371 174.600 -0.150 0.000 1.133 34 S CA -0.946 57.153 58.200 -0.169 0.000 0.876 34 S CB 0.696 63.763 63.200 -0.223 0.000 1.105 34 S HN 0.777 nan 8.310 nan 0.000 0.470 35 L N 1.353 122.498 121.223 -0.130 0.000 2.397 35 L HA 1.136 5.476 4.340 0.000 0.000 0.251 35 L C -0.437 176.371 176.870 -0.104 0.000 1.064 35 L CA -0.831 53.931 54.840 -0.130 0.000 0.859 35 L CB 1.646 43.651 42.059 -0.091 0.000 1.468 35 L HN 0.822 nan 8.230 nan 0.000 0.411 36 G N 0.767 109.501 108.800 -0.110 0.000 2.733 36 G HA2 0.630 4.590 3.960 0.000 0.000 0.297 36 G HA3 0.630 4.590 3.960 0.000 0.000 0.297 36 G C -1.873 172.995 174.900 -0.053 0.000 1.452 36 G CA -0.554 44.507 45.100 -0.065 0.000 0.940 36 G HN 0.643 nan 8.290 nan 0.000 0.547 37 I N 0.982 121.550 120.570 -0.003 0.000 2.499 37 I HA 0.395 4.566 4.170 0.000 0.000 0.288 37 I C -0.057 176.095 176.117 0.058 0.000 1.048 37 I CA -0.814 60.507 61.300 0.035 0.000 1.062 37 I CB 2.577 40.636 38.000 0.097 0.000 1.238 37 I HN 0.353 nan 8.210 nan 0.000 0.426 38 K N 4.833 125.278 120.400 0.075 0.000 2.234 38 K HA 0.750 5.070 4.320 0.000 0.000 0.282 38 K C -0.619 176.095 176.600 0.190 0.000 1.039 38 K CA -0.295 56.045 56.287 0.089 0.000 0.928 38 K CB 1.110 33.657 32.500 0.079 0.000 1.039 38 K HN 0.761 nan 8.250 nan 0.000 0.470 39 A N 3.595 126.446 122.820 0.052 0.000 2.876 39 A HA 0.197 4.517 4.320 0.000 0.000 0.309 39 A C 0.532 178.063 177.584 -0.089 0.000 1.168 39 A CA -0.018 52.046 52.037 0.044 0.000 0.762 39 A CB 0.289 19.298 19.000 0.015 0.000 1.262 39 A HN 1.023 nan 8.150 nan 0.000 0.435 40 T N 0.219 114.769 114.554 -0.007 0.000 8.501 40 T HA -0.368 3.982 4.350 0.000 0.000 0.393 40 T C 0.790 175.464 174.700 -0.044 0.000 1.369 40 T CA 2.988 65.087 62.100 -0.003 0.000 2.452 40 T CB -1.055 67.807 68.868 -0.009 0.000 2.969 40 T HN 1.769 nan 8.240 nan 0.000 1.291 41 N N 0.280 118.840 118.700 -0.235 0.000 2.110 41 N HA 0.376 5.116 4.740 0.000 0.000 0.230 41 N C 0.288 175.411 175.510 -0.645 0.000 1.353 41 N CA 0.330 53.233 53.050 -0.245 0.000 0.807 41 N CB 0.749 39.176 38.487 -0.099 0.000 1.244 41 N HN 0.953 nan 8.380 nan 0.000 0.504 42 G N -0.236 107.964 108.800 -1.000 0.000 2.466 42 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 42 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 42 G C -2.251 172.248 174.900 -0.669 0.000 1.460 42 G CA -0.386 44.151 45.100 -0.937 0.000 0.791 42 G HN 0.078 nan 8.290 nan 0.000 0.505 43 V N -0.544 119.153 119.914 -0.361 0.000 2.888 43 V HA 0.788 4.908 4.120 0.000 0.000 0.309 43 V C -0.770 175.301 176.094 -0.038 0.000 1.114 43 V CA -0.873 61.356 62.300 -0.118 0.000 0.940 43 V CB 1.744 33.582 31.823 0.026 0.000 1.021 43 V HN 1.210 nan 8.190 nan 0.000 0.426 44 V N 6.237 126.146 119.914 -0.008 0.000 2.588 44 V HA 0.762 4.882 4.120 0.000 0.000 0.304 44 V C -0.836 175.266 176.094 0.014 0.000 1.042 44 V CA -0.458 61.844 62.300 0.002 0.000 0.877 44 V CB 1.674 33.495 31.823 -0.005 0.000 0.996 44 V HN 0.836 nan 8.190 nan 0.000 0.425 45 I N 4.623 125.207 120.570 0.022 0.000 2.545 45 I HA 1.033 5.203 4.170 0.000 0.000 0.292 45 I C -0.490 175.623 176.117 -0.005 0.000 1.040 45 I CA -0.642 60.666 61.300 0.014 0.000 1.068 45 I CB 1.875 39.904 38.000 0.047 0.000 1.251 45 I HN 0.829 nan 8.210 nan 0.000 0.424 46 A N 3.611 126.407 122.820 -0.038 0.000 2.587 46 A HA 0.902 5.222 4.320 0.000 0.000 0.293 46 A C -0.783 176.737 177.584 -0.106 0.000 1.087 46 A CA -0.609 51.390 52.037 -0.062 0.000 0.692 46 A CB 2.161 21.128 19.000 -0.055 0.000 1.291 46 A HN 0.841 nan 8.150 nan 0.000 0.407 47 T N -0.300 114.174 114.554 -0.134 0.000 2.942 47 T HA 0.461 4.812 4.350 0.000 0.000 0.327 47 T C -0.929 173.660 174.700 -0.185 0.000 1.360 47 T CA -0.329 61.661 62.100 -0.184 0.000 1.055 47 T CB 1.330 70.037 68.868 -0.269 0.000 1.261 47 T HN 0.916 nan 8.240 nan 0.000 0.485 48 E N 2.024 122.110 120.200 -0.190 0.000 2.398 48 E HA 0.208 4.558 4.350 0.000 0.000 0.263 48 E C -0.263 176.237 176.600 -0.165 0.000 1.046 48 E CA -0.087 56.200 56.400 -0.187 0.000 0.908 48 E CB 0.523 30.127 29.700 -0.161 0.000 0.963 48 E HN 0.469 nan 8.360 nan 0.000 0.431 49 K N 3.980 124.293 120.400 -0.145 0.000 2.901 49 K HA 0.123 4.444 4.320 0.000 0.000 0.199 49 K C -0.685 175.869 176.600 -0.076 0.000 1.140 49 K CA -0.330 55.897 56.287 -0.101 0.000 1.030 49 K CB 0.203 32.652 32.500 -0.085 0.000 1.437 49 K HN 0.306 nan 8.250 nan 0.000 0.552 50 K N 1.516 121.873 120.400 -0.072 0.000 2.315 50 K HA 0.008 4.328 4.320 0.000 0.000 0.281 50 K C -0.381 176.204 176.600 -0.026 0.000 1.086 50 K CA 0.135 56.393 56.287 -0.048 0.000 1.042 50 K CB 0.350 32.824 32.500 -0.044 0.000 0.949 50 K HN 0.179 nan 8.250 nan 0.000 0.450 51 S N 2.663 118.351 115.700 -0.021 0.000 2.510 51 S HA 0.016 4.486 4.470 0.000 0.000 0.279 51 S C 1.150 175.749 174.600 -0.002 0.000 1.284 51 S CA -0.398 57.797 58.200 -0.008 0.000 1.059 51 S CB 0.887 64.082 63.200 -0.009 0.000 0.901 51 S HN 0.715 nan 8.310 nan 0.000 0.491 52 S N 3.467 119.170 115.700 0.006 0.000 2.369 52 S HA -0.070 4.400 4.470 0.000 0.000 0.225 52 S C 0.897 175.501 174.600 0.005 0.000 1.043 52 S CA 1.466 59.671 58.200 0.008 0.000 1.074 52 S CB -0.210 62.998 63.200 0.014 0.000 0.962 52 S HN 0.794 nan 8.310 nan 0.000 0.433 53 S N -1.157 114.546 115.700 0.005 0.000 2.596 53 S HA 0.434 4.904 4.470 0.000 0.000 0.270 53 S C -2.610 171.993 174.600 0.004 0.000 1.155 53 S CA -1.205 56.997 58.200 0.004 0.000 0.827 53 S CB 1.784 64.987 63.200 0.006 0.000 1.130 53 S HN 0.015 nan 8.310 nan 0.000 0.467 54 P HA 0.159 nan 4.420 nan 0.000 0.245 54 P C 1.053 178.355 177.300 0.004 0.000 1.212 54 P CA 0.283 63.385 63.100 0.003 0.000 0.774 54 P CB 0.067 31.768 31.700 0.002 0.000 0.999 55 L N -0.870 120.356 121.223 0.005 0.000 2.509 55 L HA 0.186 4.527 4.340 0.000 0.000 0.222 55 L C 1.092 177.966 176.870 0.008 0.000 1.123 55 L CA -0.077 54.767 54.840 0.006 0.000 0.856 55 L CB -0.094 41.968 42.059 0.006 0.000 0.985 55 L HN -0.097 nan 8.230 nan 0.000 0.456 56 A N 1.022 123.847 122.820 0.009 0.000 2.260 56 A HA 0.469 4.789 4.320 0.000 0.000 0.308 56 A C 0.352 177.943 177.584 0.011 0.000 1.254 56 A CA -0.544 51.500 52.037 0.011 0.000 0.874 56 A CB 0.275 19.283 19.000 0.013 0.000 1.153 56 A HN 0.293 nan 8.150 nan 0.000 0.527 57 M N 3.365 122.972 119.600 0.012 0.000 3.237 57 M HA 0.172 4.653 4.480 0.000 0.000 0.266 57 M C 0.899 177.208 176.300 0.015 0.000 1.456 57 M CA 0.169 55.476 55.300 0.012 0.000 1.593 57 M CB -0.553 32.054 32.600 0.012 0.000 1.129 57 M HN 0.697 nan 8.290 nan 0.000 0.547 58 S N 0.908 116.615 115.700 0.013 0.000 2.484 58 S HA -0.235 4.236 4.470 0.000 0.000 0.250 58 S C 1.165 175.778 174.600 0.021 0.000 0.995 58 S CA 1.575 59.785 58.200 0.017 0.000 0.967 58 S CB -0.800 62.405 63.200 0.008 0.000 0.752 58 S HN 0.868 nan 8.310 nan 0.000 0.517 59 E N 1.870 122.080 120.200 0.018 0.000 2.510 59 E HA -0.050 4.300 4.350 0.000 0.000 0.202 59 E C 0.763 177.381 176.600 0.030 0.000 1.072 59 E CA 1.039 57.452 56.400 0.021 0.000 0.883 59 E CB -0.984 28.725 29.700 0.016 0.000 0.818 59 E HN 0.727 nan 8.360 nan 0.000 0.548 60 T N -0.697 113.877 114.554 0.034 0.000 3.438 60 T HA 0.460 4.811 4.350 0.000 0.000 0.244 60 T C -0.216 174.515 174.700 0.050 0.000 1.269 60 T CA -0.741 61.383 62.100 0.039 0.000 1.371 60 T CB 0.265 69.152 68.868 0.032 0.000 1.002 60 T HN 0.085 nan 8.240 nan 0.000 0.637 61 L N 1.531 122.793 121.223 0.064 0.000 3.007 61 L HA 0.326 4.666 4.340 0.000 0.000 0.237 61 L C -0.768 176.173 176.870 0.117 0.000 0.965 61 L CA 0.033 54.926 54.840 0.089 0.000 1.116 61 L CB 1.205 43.315 42.059 0.085 0.000 1.491 61 L HN 0.414 nan 8.230 nan 0.000 0.565 62 S N 3.070 118.856 115.700 0.145 0.000 2.564 62 S HA 0.357 4.828 4.470 0.000 0.000 0.278 62 S C 1.043 175.812 174.600 0.280 0.000 1.333 62 S CA -0.296 58.014 58.200 0.183 0.000 1.048 62 S CB 1.718 65.032 63.200 0.190 0.000 0.900 62 S HN 0.536 nan 8.310 nan 0.000 0.505 63 K N 0.866 121.390 120.400 0.207 0.000 2.367 63 K HA 0.198 4.518 4.320 0.000 0.000 0.198 63 K C 0.113 176.773 176.600 0.100 0.000 1.132 63 K CA 0.172 56.543 56.287 0.140 0.000 0.941 63 K CB 0.504 32.966 32.500 -0.062 0.000 1.052 63 K HN 0.409 nan 8.250 nan 0.000 0.507 64 V N 2.183 122.189 119.914 0.153 0.000 2.350 64 V HA 0.271 4.392 4.120 0.000 0.000 0.276 64 V C -1.109 175.171 176.094 0.310 0.000 1.028 64 V CA -0.117 62.308 62.300 0.208 0.000 0.860 64 V CB 1.252 33.182 31.823 0.178 0.000 0.990 64 V HN 0.119 nan 8.190 nan 0.000 0.453 65 S N 6.280 122.174 115.700 0.323 0.000 2.568 65 S HA 0.604 5.074 4.470 0.000 0.000 0.293 65 S C -0.805 173.720 174.600 -0.126 0.000 1.089 65 S CA -0.601 57.702 58.200 0.172 0.000 0.945 65 S CB 1.780 65.079 63.200 0.165 0.000 1.077 65 S HN 0.774 nan 8.310 nan 0.000 0.485 66 L N 3.050 124.060 121.223 -0.355 0.000 2.369 66 L HA 0.328 4.668 4.340 0.000 0.000 0.279 66 L C 0.317 176.973 176.870 -0.356 0.000 1.108 66 L CA 0.434 54.836 54.840 -0.731 0.000 0.852 66 L CB -0.438 41.236 42.059 -0.642 0.000 1.169 66 L HN 0.773 nan 8.230 nan 0.000 0.452 67 L N 2.921 123.952 121.223 -0.319 0.000 2.286 67 L HA 0.233 4.573 4.340 0.000 0.000 0.203 67 L C 0.813 177.604 176.870 -0.133 0.000 1.068 67 L CA 0.752 55.497 54.840 -0.157 0.000 0.811 67 L CB -0.064 41.939 42.059 -0.093 0.000 0.989 67 L HN 0.757 nan 8.230 nan 0.000 0.467 68 T N -1.750 112.691 114.554 -0.188 0.000 2.840 68 T HA 0.312 4.662 4.350 0.000 0.000 0.317 68 T C -2.590 171.974 174.700 -0.228 0.000 1.401 68 T CA -1.332 60.647 62.100 -0.201 0.000 1.028 68 T CB 2.022 70.791 68.868 -0.164 0.000 1.317 68 T HN -0.231 nan 8.240 nan 0.000 0.495 69 P HA 0.226 nan 4.420 nan 0.000 0.299 69 P C -0.299 176.970 177.300 -0.051 0.000 1.515 69 P CA 0.814 63.832 63.100 -0.137 0.000 0.770 69 P CB -0.219 31.365 31.700 -0.193 0.000 1.614 70 D N -1.710 118.672 120.400 -0.030 0.000 2.411 70 D HA 0.226 4.866 4.640 0.000 0.000 0.374 70 D C -0.132 176.227 176.300 0.098 0.000 1.187 70 D CA 0.047 54.083 54.000 0.060 0.000 0.928 70 D CB 0.494 41.297 40.800 0.006 0.000 1.402 70 D HN 0.080 nan 8.370 nan 0.000 0.478 71 I N 0.559 121.142 120.570 0.021 0.000 2.607 71 I HA 0.647 4.817 4.170 0.000 0.000 0.290 71 I C -0.050 176.005 176.117 -0.102 0.000 1.129 71 I CA -0.828 60.488 61.300 0.027 0.000 1.042 71 I CB 2.395 40.404 38.000 0.015 0.000 1.242 71 I HN -0.073 nan 8.210 nan 0.000 0.421 72 G N 3.446 112.248 108.800 0.003 0.000 2.605 72 G HA2 0.929 4.889 3.960 0.000 0.000 0.296 72 G HA3 0.929 4.889 3.960 0.000 0.000 0.296 72 G C -1.683 173.277 174.900 0.101 0.000 1.304 72 G CA -0.578 44.473 45.100 -0.081 0.000 0.941 72 G HN 0.829 nan 8.290 nan 0.000 0.475 73 A N -1.096 121.804 122.820 0.133 0.000 2.583 73 A HA 0.935 5.255 4.320 0.000 0.000 0.289 73 A C -1.403 176.313 177.584 0.221 0.000 1.151 73 A CA -0.496 51.651 52.037 0.183 0.000 0.695 73 A CB 1.664 20.780 19.000 0.192 0.000 1.290 73 A HN 2.028 nan 8.150 nan 0.000 0.419 74 V N -0.803 119.205 119.914 0.157 0.000 3.202 74 V HA 0.856 4.976 4.120 0.000 0.000 0.306 74 V C -1.768 174.300 176.094 -0.043 0.000 1.283 74 V CA -0.247 62.057 62.300 0.007 0.000 1.065 74 V CB 2.336 34.134 31.823 -0.041 0.000 1.079 74 V HN 1.857 nan 8.190 nan 0.000 0.448 75 Y N 0.360 120.426 120.300 -0.390 0.000 2.818 75 Y HA 0.912 5.462 4.550 0.000 0.000 0.322 75 Y C -0.903 174.876 175.900 -0.201 0.000 1.323 75 Y CA -0.896 57.028 58.100 -0.295 0.000 1.090 75 Y CB 1.797 39.998 38.460 -0.432 0.000 1.328 75 Y HN 0.497 nan 8.280 nan 0.000 0.482 76 S N 0.523 116.200 115.700 -0.037 0.000 2.599 76 S HA 0.659 5.130 4.470 0.000 0.000 0.269 76 S C -0.349 174.368 174.600 0.196 0.000 1.135 76 S CA -0.286 57.857 58.200 -0.096 0.000 1.027 76 S CB 0.713 63.846 63.200 -0.112 0.000 1.129 76 S HN 1.712 nan 8.310 nan 0.000 0.458 77 G N 2.604 111.574 108.800 0.284 0.000 2.295 77 G HA2 0.093 4.053 3.960 0.000 0.000 0.155 77 G HA3 0.093 4.053 3.960 0.000 0.000 0.155 77 G C -1.247 173.808 174.900 0.259 0.000 1.307 77 G CA -1.008 44.232 45.100 0.232 0.000 1.140 77 G HN 0.548 nan 8.290 nan 0.000 0.470 78 M N 2.855 122.550 119.600 0.159 0.000 2.538 78 M HA 0.275 4.755 4.480 0.000 0.000 0.327 78 M C 1.887 178.189 176.300 0.003 0.000 1.545 78 M CA 0.676 56.035 55.300 0.098 0.000 1.380 78 M CB 0.326 32.981 32.600 0.092 0.000 1.657 78 M HN 0.898 nan 8.290 nan 0.000 0.459 79 G N 4.414 113.236 108.800 0.037 0.000 2.732 79 G HA2 -0.250 3.710 3.960 0.000 0.000 0.222 79 G HA3 -0.250 3.710 3.960 0.000 0.000 0.222 79 G C -1.026 173.812 174.900 -0.104 0.000 1.203 79 G CA 1.048 46.111 45.100 -0.062 0.000 0.780 79 G HN 0.505 nan 8.290 nan 0.000 0.621 80 P HA -0.031 nan 4.420 nan 0.000 0.216 80 P C 1.178 178.493 177.300 0.024 0.000 1.153 80 P CA 1.575 64.682 63.100 0.012 0.000 0.858 80 P CB -0.060 31.660 31.700 0.034 0.000 0.789 81 D N -2.070 118.367 120.400 0.062 0.000 2.123 81 D HA -0.205 4.435 4.640 0.000 0.000 0.196 81 D C 1.826 178.106 176.300 -0.033 0.000 0.992 81 D CA 1.167 55.266 54.000 0.166 0.000 0.833 81 D CB -1.047 39.938 40.800 0.310 0.000 0.954 81 D HN 0.220 nan 8.370 nan 0.000 0.455 82 Y N 1.385 121.507 120.300 -0.296 0.000 2.200 82 Y HA -0.147 4.404 4.550 0.000 0.000 0.290 82 Y C 2.386 178.142 175.900 -0.240 0.000 1.137 82 Y CA 1.624 59.494 58.100 -0.383 0.000 1.163 82 Y CB -0.102 37.882 38.460 -0.794 0.000 0.988 82 Y HN -0.195 nan 8.280 nan 0.000 0.518 83 R N 0.159 120.540 120.500 -0.198 0.000 2.094 83 R HA -0.182 4.158 4.340 0.000 0.000 0.239 83 R C 2.158 178.322 176.300 -0.227 0.000 1.137 83 R CA 2.829 58.802 56.100 -0.211 0.000 0.943 83 R CB -0.716 29.548 30.300 -0.061 0.000 0.850 83 R HN 0.433 nan 8.270 nan 0.000 0.433 84 V N -1.303 118.530 119.914 -0.135 0.000 2.649 84 V HA -0.062 4.058 4.120 0.000 0.000 0.248 84 V C 2.275 178.286 176.094 -0.138 0.000 1.054 84 V CA 1.311 63.557 62.300 -0.090 0.000 1.073 84 V CB -0.713 31.113 31.823 0.004 0.000 0.699 84 V HN 0.335 nan 8.190 nan 0.000 0.463 85 L N 0.014 121.100 121.223 -0.228 0.000 2.013 85 L HA -0.147 4.193 4.340 0.000 0.000 0.212 85 L C 2.614 179.314 176.870 -0.283 0.000 1.073 85 L CA 2.059 56.694 54.840 -0.341 0.000 0.753 85 L CB -0.227 41.504 42.059 -0.547 0.000 0.890 85 L HN 0.248 nan 8.230 nan 0.000 0.432 86 V N 0.370 120.062 119.914 -0.370 0.000 2.231 86 V HA -0.380 3.740 4.120 0.000 0.000 0.248 86 V C 2.219 178.198 176.094 -0.191 0.000 1.054 86 V CA 2.344 64.441 62.300 -0.337 0.000 1.015 86 V CB -0.756 30.760 31.823 -0.512 0.000 0.638 86 V HN 0.570 nan 8.190 nan 0.000 0.444 87 D N 0.099 120.404 120.400 -0.159 0.000 2.149 87 D HA -0.225 4.415 4.640 0.000 0.000 0.194 87 D C 2.101 178.371 176.300 -0.050 0.000 1.001 87 D CA 1.679 55.628 54.000 -0.086 0.000 0.849 87 D CB -0.271 40.488 40.800 -0.069 0.000 0.939 87 D HN 0.560 nan 8.370 nan 0.000 0.449 88 K N 0.701 121.069 120.400 -0.053 0.000 2.062 88 K HA -0.020 4.301 4.320 0.000 0.000 0.205 88 K C 2.415 179.003 176.600 -0.021 0.000 1.051 88 K CA 0.639 56.911 56.287 -0.025 0.000 0.941 88 K CB -0.279 32.210 32.500 -0.019 0.000 0.719 88 K HN -0.105 nan 8.250 nan 0.000 0.440 89 S N 1.059 116.727 115.700 -0.053 0.000 2.374 89 S HA -0.145 4.325 4.470 0.000 0.000 0.227 89 S C 1.990 176.584 174.600 -0.010 0.000 1.037 89 S CA 1.313 59.487 58.200 -0.043 0.000 1.024 89 S CB -0.084 63.065 63.200 -0.084 0.000 0.861 89 S HN 0.249 nan 8.310 nan 0.000 0.456 90 R N 0.566 121.059 120.500 -0.012 0.000 2.075 90 R HA -0.027 4.313 4.340 0.000 0.000 0.232 90 R C 2.525 178.882 176.300 0.094 0.000 1.126 90 R CA 1.357 57.477 56.100 0.032 0.000 0.963 90 R CB -0.237 30.077 30.300 0.023 0.000 0.858 90 R HN 0.338 nan 8.270 nan 0.000 0.435 91 K N 0.765 121.207 120.400 0.070 0.000 2.026 91 K HA -0.112 4.208 4.320 0.000 0.000 0.208 91 K C 1.998 178.665 176.600 0.112 0.000 1.048 91 K CA 1.219 57.560 56.287 0.090 0.000 0.929 91 K CB -0.208 32.313 32.500 0.034 0.000 0.713 91 K HN 0.024 nan 8.250 nan 0.000 0.439 92 V N 1.122 121.079 119.914 0.073 0.000 2.568 92 V HA -0.187 3.933 4.120 0.000 0.000 0.253 92 V C 1.953 178.111 176.094 0.106 0.000 1.072 92 V CA 2.026 64.372 62.300 0.076 0.000 1.084 92 V CB -0.391 31.462 31.823 0.050 0.000 0.676 92 V HN 0.482 nan 8.190 nan 0.000 0.469 93 A N -2.332 120.548 122.820 0.100 0.000 2.209 93 A HA -0.113 4.207 4.320 0.000 0.000 0.212 93 A C 1.811 179.452 177.584 0.094 0.000 1.158 93 A CA 1.562 53.652 52.037 0.088 0.000 0.742 93 A CB -0.546 18.486 19.000 0.053 0.000 0.790 93 A HN 0.804 nan 8.150 nan 0.000 0.472 94 H N -1.191 117.921 119.070 0.070 0.000 2.336 94 H HA -0.016 4.540 4.556 0.000 0.000 0.307 94 H C 2.696 178.045 175.328 0.035 0.000 1.056 94 H CA 1.363 57.434 56.048 0.038 0.000 1.471 94 H CB 0.229 30.000 29.762 0.015 0.000 1.502 94 H HN 0.487 nan 8.280 nan 0.000 0.630 95 T N -0.999 113.675 114.554 0.201 0.000 2.699 95 T HA -0.222 4.128 4.350 0.000 0.000 0.268 95 T C 2.017 176.755 174.700 0.063 0.000 1.036 95 T CA 1.743 63.896 62.100 0.088 0.000 1.147 95 T CB -0.682 68.217 68.868 0.051 0.000 0.862 95 T HN 0.344 nan 8.240 nan 0.000 0.446 96 S N -1.499 114.257 115.700 0.093 0.000 2.605 96 S HA 0.303 4.773 4.470 0.000 0.000 0.217 96 S C 0.990 175.676 174.600 0.142 0.000 0.958 96 S CA -0.496 57.753 58.200 0.082 0.000 0.919 96 S CB -0.277 62.975 63.200 0.087 0.000 0.780 96 S HN 0.666 nan 8.310 nan 0.000 0.507 97 Y N 0.985 121.320 120.300 0.059 0.000 3.309 97 Y HA 0.357 4.907 4.550 0.000 0.000 0.164 97 Y C 1.744 177.694 175.900 0.085 0.000 0.908 97 Y CA 0.161 58.340 58.100 0.133 0.000 1.843 97 Y CB -0.306 38.220 38.460 0.110 0.000 1.407 97 Y HN 0.053 nan 8.280 nan 0.000 0.308 98 K N 0.846 121.409 120.400 0.273 0.000 2.113 98 K HA -0.205 4.116 4.320 0.000 0.000 0.208 98 K C 1.597 178.205 176.600 0.014 0.000 1.047 98 K CA 2.026 58.327 56.287 0.024 0.000 0.928 98 K CB -0.116 32.099 32.500 -0.476 0.000 0.716 98 K HN 0.302 nan 8.250 nan 0.000 0.446 99 R N -0.152 120.377 120.500 0.047 0.000 2.307 99 R HA 0.068 4.408 4.340 0.000 0.000 0.199 99 R C 1.907 178.142 176.300 -0.108 0.000 1.000 99 R CA 0.591 56.692 56.100 0.001 0.000 1.023 99 R CB 0.091 30.407 30.300 0.026 0.000 0.908 99 R HN 0.298 nan 8.270 nan 0.000 0.473 100 I N -1.665 118.774 120.570 -0.218 0.000 3.172 100 I HA -0.066 4.104 4.170 0.000 0.000 0.278 100 I C 0.915 176.650 176.117 -0.636 0.000 1.174 100 I CA 0.726 61.730 61.300 -0.494 0.000 1.445 100 I CB 0.323 37.864 38.000 -0.765 0.000 1.175 100 I HN 0.066 nan 8.210 nan 0.000 0.447 101 Y N 0.109 120.316 120.300 -0.155 0.000 2.462 101 Y HA 0.346 4.896 4.550 0.000 0.000 0.253 101 Y C 1.898 177.778 175.900 -0.034 0.000 1.095 101 Y CA 0.367 58.397 58.100 -0.117 0.000 1.283 101 Y CB 0.493 38.843 38.460 -0.183 0.000 1.138 101 Y HN 0.200 nan 8.280 nan 0.000 0.522 102 G N 0.052 108.904 108.800 0.087 0.000 2.258 102 G HA2 -0.246 3.715 3.960 0.000 0.000 0.233 102 G HA3 -0.246 3.715 3.960 0.000 0.000 0.233 102 G C 0.461 175.377 174.900 0.027 0.000 1.006 102 G CA 0.448 45.576 45.100 0.046 0.000 0.620 102 G HN 0.392 nan 8.290 nan 0.000 0.511 103 E N -0.341 119.913 120.200 0.090 0.000 2.518 103 E HA 0.685 5.036 4.350 0.000 0.000 0.241 103 E C -0.772 175.807 176.600 -0.035 0.000 0.899 103 E CA -1.180 55.260 56.400 0.067 0.000 0.888 103 E CB 0.937 30.738 29.700 0.168 0.000 1.426 103 E HN 0.290 nan 8.360 nan 0.000 0.401 104 Y N 0.154 120.459 120.300 0.008 0.000 2.453 104 Y HA 0.377 4.927 4.550 0.000 0.000 0.326 104 Y C -1.819 173.856 175.900 -0.375 0.000 1.186 104 Y CA -2.023 55.995 58.100 -0.138 0.000 1.200 104 Y CB 1.180 39.563 38.460 -0.127 0.000 1.247 104 Y HN 0.333 nan 8.280 nan 0.000 0.482 105 P HA 0.160 nan 4.420 nan 0.000 0.278 105 P C -2.686 174.368 177.300 -0.409 0.000 1.238 105 P CA -1.549 60.965 63.100 -0.976 0.000 0.794 105 P CB 0.887 31.985 31.700 -1.003 0.000 0.955 106 P HA 0.013 nan 4.420 nan 0.000 0.272 106 P C 0.961 178.201 177.300 -0.100 0.000 1.240 106 P CA 0.004 63.008 63.100 -0.160 0.000 0.791 106 P CB 0.148 31.780 31.700 -0.113 0.000 0.978 107 T N 0.903 115.443 114.554 -0.022 0.000 2.529 107 T HA -0.237 4.114 4.350 0.000 0.000 0.261 107 T C 1.605 176.317 174.700 0.021 0.000 1.110 107 T CA 1.551 63.691 62.100 0.067 0.000 1.192 107 T CB -0.936 68.058 68.868 0.211 0.000 0.864 107 T HN 0.446 nan 8.240 nan 0.000 0.407 108 K N 0.794 121.222 120.400 0.048 0.000 2.081 108 K HA -0.196 4.124 4.320 0.000 0.000 0.222 108 K C 2.290 178.795 176.600 -0.159 0.000 1.055 108 K CA 1.667 57.870 56.287 -0.140 0.000 0.954 108 K CB -0.675 31.803 32.500 -0.037 0.000 0.732 108 K HN 0.163 nan 8.250 nan 0.000 0.458 109 L N 0.500 121.682 121.223 -0.069 0.000 2.027 109 L HA -0.139 4.201 4.340 0.000 0.000 0.206 109 L C 2.508 179.372 176.870 -0.010 0.000 1.074 109 L CA 1.192 56.021 54.840 -0.019 0.000 0.745 109 L CB -1.090 40.986 42.059 0.027 0.000 0.898 109 L HN 0.258 nan 8.230 nan 0.000 0.433 110 L N -0.288 120.909 121.223 -0.044 0.000 2.042 110 L HA -0.184 4.156 4.340 0.000 0.000 0.210 110 L C 2.538 179.410 176.870 0.003 0.000 1.076 110 L CA 1.560 56.388 54.840 -0.020 0.000 0.749 110 L CB -0.797 41.240 42.059 -0.036 0.000 0.893 110 L HN -0.039 nan 8.230 nan 0.000 0.432 111 V N -0.267 119.633 119.914 -0.024 0.000 2.219 111 V HA -0.348 3.772 4.120 0.000 0.000 0.248 111 V C 2.843 179.005 176.094 0.113 0.000 1.053 111 V CA 2.146 64.445 62.300 -0.001 0.000 1.009 111 V CB -1.328 30.354 31.823 -0.236 0.000 0.636 111 V HN 0.770 nan 8.190 nan 0.000 0.445 112 S N -0.283 115.519 115.700 0.170 0.000 2.380 112 S HA -0.317 4.153 4.470 0.000 0.000 0.229 112 S C 1.908 176.549 174.600 0.069 0.000 1.043 112 S CA 2.019 60.373 58.200 0.256 0.000 1.038 112 S CB -0.529 62.788 63.200 0.196 0.000 0.872 112 S HN 0.610 nan 8.310 nan 0.000 0.456 113 E N 0.699 120.932 120.200 0.055 0.000 2.150 113 E HA -0.013 4.337 4.350 0.000 0.000 0.193 113 E C 2.292 178.902 176.600 0.016 0.000 0.985 113 E CA 1.087 57.510 56.400 0.037 0.000 0.814 113 E CB -0.587 29.146 29.700 0.054 0.000 0.752 113 E HN 0.563 nan 8.360 nan 0.000 0.466 114 V N 1.135 121.057 119.914 0.014 0.000 2.379 114 V HA -0.162 3.959 4.120 0.000 0.000 0.245 114 V C 2.424 178.502 176.094 -0.026 0.000 1.044 114 V CA 1.564 63.859 62.300 -0.008 0.000 1.036 114 V CB -0.869 30.955 31.823 0.001 0.000 0.664 114 V HN 0.215 nan 8.190 nan 0.000 0.453 115 A N 0.500 123.297 122.820 -0.040 0.000 1.940 115 A HA -0.287 4.033 4.320 0.000 0.000 0.219 115 A C 2.339 179.855 177.584 -0.113 0.000 1.176 115 A CA 2.255 54.211 52.037 -0.136 0.000 0.631 115 A CB -0.567 18.202 19.000 -0.385 0.000 0.814 115 A HN 0.581 nan 8.150 nan 0.000 0.446 116 K N 0.015 120.370 120.400 -0.074 0.000 2.103 116 K HA -0.163 4.157 4.320 0.000 0.000 0.207 116 K C 1.727 178.316 176.600 -0.017 0.000 1.048 116 K CA 1.969 58.228 56.287 -0.046 0.000 0.930 116 K CB -0.376 32.113 32.500 -0.017 0.000 0.716 116 K HN 0.531 nan 8.250 nan 0.000 0.444 117 I N 0.622 121.192 120.570 -0.001 0.000 2.333 117 I HA -0.210 3.960 4.170 0.000 0.000 0.246 117 I C 2.625 178.791 176.117 0.081 0.000 1.106 117 I CA 0.591 61.914 61.300 0.038 0.000 1.411 117 I CB -0.240 37.777 38.000 0.029 0.000 1.082 117 I HN 0.169 nan 8.210 nan 0.000 0.420 118 M N 0.305 119.932 119.600 0.046 0.000 2.202 118 M HA -0.221 4.259 4.480 0.000 0.000 0.262 118 M C 2.325 178.672 176.300 0.078 0.000 1.063 118 M CA 1.700 57.058 55.300 0.097 0.000 1.097 118 M CB -0.801 31.809 32.600 0.017 0.000 1.382 118 M HN 0.324 nan 8.290 nan 0.000 0.413 119 Q N 0.925 120.731 119.800 0.009 0.000 1.917 119 Q HA -0.177 4.163 4.340 0.000 0.000 0.205 119 Q C 1.666 177.669 176.000 0.005 0.000 0.988 119 Q CA 1.854 57.648 55.803 -0.015 0.000 0.851 119 Q CB -0.522 28.189 28.738 -0.045 0.000 0.916 119 Q HN 0.537 nan 8.270 nan 0.000 0.424 120 E N 0.232 120.439 120.200 0.012 0.000 2.257 120 E HA -0.319 4.031 4.350 0.000 0.000 0.229 120 E C 1.699 178.298 176.600 -0.000 0.000 1.089 120 E CA 1.783 58.189 56.400 0.010 0.000 0.947 120 E CB -0.416 29.299 29.700 0.025 0.000 0.808 120 E HN 0.489 nan 8.360 nan 0.000 0.471 121 A N 0.401 123.229 122.820 0.013 0.000 2.139 121 A HA -0.208 4.112 4.320 0.000 0.000 0.221 121 A C 2.122 179.677 177.584 -0.049 0.000 1.159 121 A CA 1.976 53.987 52.037 -0.042 0.000 0.662 121 A CB -0.503 18.450 19.000 -0.079 0.000 0.796 121 A HN 0.246 nan 8.150 nan 0.000 0.463 122 T N -1.063 113.474 114.554 -0.028 0.000 3.356 122 T HA 0.041 4.391 4.350 0.000 0.000 0.220 122 T C 1.009 175.680 174.700 -0.047 0.000 0.963 122 T CA 0.769 62.846 62.100 -0.040 0.000 1.540 122 T CB -0.332 68.514 68.868 -0.037 0.000 1.320 122 T HN 0.436 nan 8.240 nan 0.000 0.448 123 Q N 2.401 122.174 119.800 -0.044 0.000 2.493 123 Q HA 0.202 4.543 4.340 0.000 0.000 0.252 123 Q C -0.808 175.172 176.000 -0.033 0.000 1.343 123 Q CA 0.059 55.837 55.803 -0.041 0.000 0.894 123 Q CB -0.827 27.892 28.738 -0.032 0.000 1.600 123 Q HN 0.425 nan 8.270 nan 0.000 0.533 124 S N 1.736 117.413 115.700 -0.037 0.000 2.815 124 S HA 0.377 4.847 4.470 0.000 0.000 0.307 124 S C -0.526 174.052 174.600 -0.036 0.000 0.710 124 S CA -0.404 57.777 58.200 -0.032 0.000 0.706 124 S CB -0.613 62.569 63.200 -0.030 0.000 0.933 124 S HN 0.760 nan 8.310 nan 0.000 0.561 125 G N 1.490 110.272 108.800 -0.030 0.000 2.420 125 G HA2 0.590 4.551 3.960 0.000 0.000 0.284 125 G HA3 0.590 4.551 3.960 0.000 0.000 0.284 125 G C 1.141 176.023 174.900 -0.029 0.000 1.177 125 G CA 0.089 45.172 45.100 -0.029 0.000 0.841 125 G HN 2.155 nan 8.290 nan 0.000 0.527 126 G N -1.117 107.664 108.800 -0.032 0.000 2.179 126 G HA2 0.066 4.027 3.960 0.000 0.000 0.220 126 G HA3 0.066 4.027 3.960 0.000 0.000 0.220 126 G C 0.115 174.986 174.900 -0.047 0.000 0.990 126 G CA 0.582 45.661 45.100 -0.034 0.000 0.646 126 G HN 2.135 nan 8.290 nan 0.000 0.517 127 V N -1.490 118.389 119.914 -0.057 0.000 2.610 127 V HA 0.802 4.923 4.120 0.000 0.000 0.298 127 V C -0.190 175.846 176.094 -0.096 0.000 1.067 127 V CA -0.914 61.335 62.300 -0.084 0.000 0.894 127 V CB 1.089 32.856 31.823 -0.092 0.000 1.015 127 V HN 0.909 nan 8.190 nan 0.000 0.432 128 R N 4.092 124.524 120.500 -0.112 0.000 2.390 128 R HA 0.786 5.126 4.340 0.000 0.000 0.291 128 R C -2.604 173.590 176.300 -0.176 0.000 1.070 128 R CA -1.101 54.936 56.100 -0.106 0.000 1.014 128 R CB -0.271 29.980 30.300 -0.082 0.000 1.007 128 R HN 0.500 nan 8.270 nan 0.000 0.466 129 P HA 0.006 nan 4.420 nan 0.000 0.280 129 P C -0.852 176.357 177.300 -0.151 0.000 1.278 129 P CA -0.191 62.837 63.100 -0.121 0.000 0.787 129 P CB 0.319 32.018 31.700 -0.003 0.000 1.163 130 F N -0.959 119.000 119.950 0.015 0.000 2.396 130 F HA 0.373 4.900 4.527 0.000 0.000 0.343 130 F C 1.625 177.448 175.800 0.037 0.000 1.104 130 F CA 0.047 58.060 58.000 0.022 0.000 1.161 130 F CB 0.589 39.601 39.000 0.021 0.000 1.146 130 F HN 0.244 nan 8.300 nan 0.000 0.522 131 G N 2.571 111.518 108.800 0.244 0.000 3.709 131 G HA2 0.433 4.393 3.960 0.000 0.000 0.272 131 G HA3 0.433 4.393 3.960 0.000 0.000 0.272 131 G C -0.928 174.075 174.900 0.171 0.000 1.259 131 G CA -0.092 45.108 45.100 0.167 0.000 1.512 131 G HN 0.542 nan 8.290 nan 0.000 0.625 132 V N -3.228 116.798 119.914 0.187 0.000 2.932 132 V HA 0.828 4.948 4.120 0.000 0.000 0.307 132 V C -0.729 175.455 176.094 0.150 0.000 1.147 132 V CA -1.110 61.288 62.300 0.163 0.000 0.951 132 V CB 1.653 33.550 31.823 0.123 0.000 1.031 132 V HN 0.062 nan 8.190 nan 0.000 0.426 133 S N 4.148 119.940 115.700 0.154 0.000 2.454 133 S HA 0.800 5.270 4.470 0.000 0.000 0.306 133 S C -0.781 173.909 174.600 0.149 0.000 1.100 133 S CA -0.676 57.612 58.200 0.148 0.000 1.087 133 S CB 1.022 64.303 63.200 0.136 0.000 1.019 133 S HN 0.790 nan 8.310 nan 0.000 0.480 134 L N 4.861 126.179 121.223 0.157 0.000 2.325 134 L HA 0.564 4.904 4.340 0.000 0.000 0.278 134 L C -0.771 176.191 176.870 0.153 0.000 1.023 134 L CA -0.687 54.252 54.840 0.165 0.000 0.811 134 L CB 1.658 43.824 42.059 0.178 0.000 1.249 134 L HN 0.645 nan 8.230 nan 0.000 0.431 135 L N 5.049 126.343 121.223 0.118 0.000 2.295 135 L HA 0.491 4.831 4.340 0.000 0.000 0.281 135 L C -0.438 176.516 176.870 0.141 0.000 1.018 135 L CA -0.322 54.578 54.840 0.099 0.000 0.841 135 L CB 1.507 43.567 42.059 0.001 0.000 1.218 135 L HN 0.450 nan 8.230 nan 0.000 0.424 136 I N 3.114 123.803 120.570 0.198 0.000 2.354 136 I HA 0.584 4.754 4.170 0.000 0.000 0.292 136 I C 0.187 176.436 176.117 0.220 0.000 0.989 136 I CA -0.360 61.062 61.300 0.204 0.000 1.188 136 I CB 1.849 39.975 38.000 0.211 0.000 1.342 136 I HN 0.541 nan 8.210 nan 0.000 0.457 137 A N 4.569 127.500 122.820 0.186 0.000 2.355 137 A HA 0.975 5.295 4.320 0.000 0.000 0.317 137 A C -0.129 177.581 177.584 0.210 0.000 1.094 137 A CA -0.370 51.778 52.037 0.185 0.000 0.764 137 A CB 1.597 20.691 19.000 0.157 0.000 1.230 137 A HN 0.888 nan 8.150 nan 0.000 0.448 138 G N 0.252 109.190 108.800 0.231 0.000 2.634 138 G HA2 0.611 4.571 3.960 0.000 0.000 0.309 138 G HA3 0.611 4.571 3.960 0.000 0.000 0.309 138 G C -1.481 173.589 174.900 0.283 0.000 1.299 138 G CA -0.254 44.989 45.100 0.237 0.000 0.798 138 G HN 1.184 nan 8.290 nan 0.000 0.490 139 H N -0.059 119.035 119.070 0.040 0.000 3.014 139 H HA 0.533 5.089 4.556 0.000 0.000 0.337 139 H C -2.014 173.244 175.328 -0.116 0.000 1.320 139 H CA -0.222 55.740 56.048 -0.142 0.000 1.128 139 H CB 2.713 32.231 29.762 -0.406 0.000 1.862 139 H HN 0.792 nan 8.280 nan 0.000 0.536 140 D N 2.025 121.781 120.400 -1.073 0.000 2.706 140 D HA -0.017 4.623 4.640 0.000 0.000 0.225 140 D C 0.322 176.191 176.300 -0.718 0.000 1.241 140 D CA -0.549 53.053 54.000 -0.664 0.000 0.784 140 D CB 1.661 42.309 40.800 -0.253 0.000 1.521 140 D HN 0.719 nan 8.370 nan 0.000 0.461 141 E N 0.700 120.695 120.200 -0.341 0.000 2.208 141 E HA -0.224 4.126 4.350 0.000 0.000 0.202 141 E C 0.429 176.895 176.600 -0.222 0.000 1.014 141 E CA 1.674 57.957 56.400 -0.195 0.000 0.819 141 E CB -0.021 29.649 29.700 -0.050 0.000 0.735 141 E HN 0.467 nan 8.360 nan 0.000 0.469 142 F N -0.299 119.553 119.950 -0.162 0.000 2.582 142 F HA 0.154 4.681 4.527 0.000 0.000 0.290 142 F C 1.938 177.687 175.800 -0.085 0.000 1.115 142 F CA 0.254 58.196 58.000 -0.096 0.000 1.445 142 F CB 0.241 39.201 39.000 -0.068 0.000 1.126 142 F HN -0.035 nan 8.300 nan 0.000 0.574 143 N N -0.271 118.455 118.700 0.043 0.000 2.236 143 N HA 0.205 4.945 4.740 0.000 0.000 0.196 143 N C 1.213 176.715 175.510 -0.014 0.000 1.114 143 N CA 0.905 53.969 53.050 0.023 0.000 0.859 143 N CB 0.684 39.189 38.487 0.029 0.000 0.982 143 N HN 0.308 nan 8.380 nan 0.000 0.493 144 G N 1.542 110.280 108.800 -0.103 0.000 2.569 144 G HA2 -0.307 3.654 3.960 0.000 0.000 0.259 144 G HA3 -0.307 3.654 3.960 0.000 0.000 0.259 144 G C -0.517 174.386 174.900 0.006 0.000 1.263 144 G CA -0.490 44.590 45.100 -0.034 0.000 0.928 144 G HN 0.153 nan 8.290 nan 0.000 0.572 145 F N 1.479 121.594 119.950 0.275 0.000 2.429 145 F HA 0.584 5.111 4.527 0.000 0.000 0.348 145 F C 1.156 177.004 175.800 0.080 0.000 1.109 145 F CA 0.581 58.696 58.000 0.190 0.000 1.232 145 F CB 1.693 40.760 39.000 0.112 0.000 1.157 145 F HN 0.447 nan 8.300 nan 0.000 0.564 146 S N 2.815 118.662 115.700 0.246 0.000 2.569 146 S HA 0.744 5.214 4.470 0.000 0.000 0.280 146 S C -1.771 172.808 174.600 -0.035 0.000 1.111 146 S CA -0.606 57.602 58.200 0.012 0.000 0.887 146 S CB 2.152 65.340 63.200 -0.019 0.000 1.095 146 S HN 0.425 nan 8.310 nan 0.000 0.476 147 L N 2.652 123.714 121.223 -0.268 0.000 2.410 147 L HA 0.685 5.025 4.340 0.000 0.000 0.270 147 L C -2.105 174.574 176.870 -0.319 0.000 0.983 147 L CA -0.307 54.451 54.840 -0.136 0.000 0.822 147 L CB 1.018 43.073 42.059 -0.008 0.000 1.285 147 L HN 0.785 nan 8.230 nan 0.000 0.409 148 Y N 2.860 123.283 120.300 0.205 0.000 2.479 148 Y HA 0.490 5.040 4.550 0.000 0.000 0.338 148 Y C -0.585 175.488 175.900 0.287 0.000 1.055 148 Y CA -0.719 57.532 58.100 0.252 0.000 1.023 148 Y CB 2.246 40.784 38.460 0.129 0.000 1.287 148 Y HN 0.574 nan 8.280 nan 0.000 0.447 149 Q N 2.410 122.605 119.800 0.659 0.000 2.309 149 Q HA 0.793 5.134 4.340 0.000 0.000 0.264 149 Q C -1.923 174.378 176.000 0.502 0.000 1.008 149 Q CA -0.939 55.178 55.803 0.522 0.000 0.853 149 Q CB 1.994 31.143 28.738 0.685 0.000 1.314 149 Q HN 0.572 nan 8.270 nan 0.000 0.448 150 V N 3.011 123.134 119.914 0.348 0.000 2.462 150 V HA 0.314 4.435 4.120 0.000 0.000 0.288 150 V C -1.047 175.170 176.094 0.204 0.000 1.020 150 V CA -1.062 61.395 62.300 0.262 0.000 0.857 150 V CB 1.416 33.351 31.823 0.186 0.000 1.013 150 V HN 0.785 nan 8.190 nan 0.000 0.431 151 D N 5.487 126.007 120.400 0.200 0.000 2.312 151 D HA 0.351 4.992 4.640 0.000 0.000 0.248 151 D C -1.819 174.545 176.300 0.108 0.000 1.086 151 D CA -1.997 52.105 54.000 0.171 0.000 0.948 151 D CB 1.797 42.721 40.800 0.207 0.000 1.162 151 D HN 0.172 nan 8.370 nan 0.000 0.446 152 P HA -0.128 nan 4.420 nan 0.000 0.223 152 P C 1.000 178.349 177.300 0.081 0.000 1.144 152 P CA 1.164 64.342 63.100 0.130 0.000 0.783 152 P CB 0.099 31.886 31.700 0.145 0.000 0.771 153 S N -2.491 113.240 115.700 0.053 0.000 2.660 153 S HA 0.222 4.693 4.470 0.000 0.000 0.223 153 S C 1.773 176.353 174.600 -0.033 0.000 0.963 153 S CA 0.549 58.756 58.200 0.012 0.000 0.932 153 S CB -1.149 62.064 63.200 0.022 0.000 0.775 153 S HN 0.305 nan 8.310 nan 0.000 0.531 154 G N 1.788 110.566 108.800 -0.038 0.000 2.900 154 G HA2 -0.387 3.573 3.960 0.000 0.000 0.223 154 G HA3 -0.387 3.573 3.960 0.000 0.000 0.223 154 G C 0.548 175.297 174.900 -0.252 0.000 1.293 154 G CA 0.325 45.352 45.100 -0.122 0.000 0.792 154 G HN 1.596 nan 8.290 nan 0.000 0.527 155 S N 1.382 116.934 115.700 -0.247 0.000 2.540 155 S HA 0.415 4.886 4.470 0.000 0.000 0.272 155 S C -0.001 174.408 174.600 -0.319 0.000 1.357 155 S CA 1.166 59.147 58.200 -0.365 0.000 1.011 155 S CB 0.536 63.572 63.200 -0.273 0.000 0.852 155 S HN 2.173 nan 8.310 nan 0.000 0.535 156 Y N -2.173 117.833 120.300 -0.489 0.000 2.624 156 Y HA 0.807 5.357 4.550 0.000 0.000 0.334 156 Y C -1.676 173.850 175.900 -0.623 0.000 1.155 156 Y CA -3.098 54.757 58.100 -0.408 0.000 1.046 156 Y CB -0.211 38.164 38.460 -0.142 0.000 1.316 156 Y HN 0.610 nan 8.280 nan 0.000 0.457 157 F N 1.124 121.265 119.950 0.319 0.000 2.613 157 F HA 0.851 5.378 4.527 0.000 0.000 0.314 157 F C -2.872 173.064 175.800 0.227 0.000 1.075 157 F CA -2.636 55.436 58.000 0.120 0.000 0.945 157 F CB 2.353 41.283 39.000 -0.116 0.000 1.310 157 F HN 0.207 nan 8.300 nan 0.000 0.467 158 P HA 0.264 nan 4.420 nan 0.000 0.301 158 P C -1.611 175.591 177.300 -0.162 0.000 1.348 158 P CA -0.254 62.847 63.100 0.002 0.000 0.826 158 P CB 0.915 32.611 31.700 -0.007 0.000 0.945 159 W N 2.584 123.808 121.300 -0.128 0.000 2.594 159 W HA 0.468 5.129 4.660 0.000 0.000 0.365 159 W C 1.616 178.002 176.519 -0.222 0.000 1.196 159 W CA -0.465 56.792 57.345 -0.148 0.000 1.258 159 W CB 1.328 30.721 29.460 -0.112 0.000 1.405 159 W HN 0.242 nan 8.180 nan 0.000 0.640 160 K N 0.756 121.158 120.400 0.003 0.000 2.313 160 K HA 0.550 4.871 4.320 0.000 0.000 0.197 160 K C -0.084 176.369 176.600 -0.245 0.000 1.061 160 K CA 0.476 56.585 56.287 -0.298 0.000 0.980 160 K CB 0.885 32.893 32.500 -0.819 0.000 0.888 160 K HN 0.367 nan 8.250 nan 0.000 0.502 161 A N 0.484 123.235 122.820 -0.115 0.000 2.571 161 A HA 0.479 4.799 4.320 0.000 0.000 0.296 161 A C -0.873 176.612 177.584 -0.165 0.000 1.005 161 A CA -0.411 51.549 52.037 -0.128 0.000 0.682 161 A CB 1.396 20.301 19.000 -0.158 0.000 1.292 161 A HN -0.027 nan 8.150 nan 0.000 0.420 162 T N -1.045 113.309 114.554 -0.332 0.000 2.648 162 T HA 0.829 5.180 4.350 0.000 0.000 0.300 162 T C -1.443 173.004 174.700 -0.422 0.000 1.751 162 T CA 0.698 62.479 62.100 -0.531 0.000 0.959 162 T CB 0.813 68.817 68.868 -1.439 0.000 1.888 162 T HN 2.617 nan 8.240 nan 0.000 0.480 163 A N 0.948 123.530 122.820 -0.398 0.000 2.556 163 A HA 0.941 5.261 4.320 0.000 0.000 0.294 163 A C -1.236 176.203 177.584 -0.243 0.000 1.091 163 A CA -0.755 51.127 52.037 -0.258 0.000 0.704 163 A CB 1.165 20.075 19.000 -0.150 0.000 1.300 163 A HN 1.336 nan 8.150 nan 0.000 0.406 164 I N -1.906 118.561 120.570 -0.171 0.000 2.722 164 I HA 0.909 5.080 4.170 0.000 0.000 0.295 164 I C 0.115 176.181 176.117 -0.085 0.000 1.161 164 I CA -0.290 60.941 61.300 -0.114 0.000 1.032 164 I CB 1.990 39.935 38.000 -0.092 0.000 1.244 164 I HN 1.918 nan 8.210 nan 0.000 0.421 165 G N 3.783 112.553 108.800 -0.050 0.000 2.373 165 G HA2 -0.110 3.850 3.960 0.000 0.000 0.634 165 G HA3 -0.110 3.850 3.960 0.000 0.000 0.634 165 G C -0.093 174.787 174.900 -0.032 0.000 1.267 165 G CA -0.164 44.911 45.100 -0.042 0.000 1.008 165 G HN 0.874 nan 8.290 nan 0.000 0.497 166 K N -0.090 120.293 120.400 -0.029 0.000 2.001 166 K HA -0.129 4.191 4.320 0.000 0.000 0.223 166 K C 2.134 178.719 176.600 -0.024 0.000 1.055 166 K CA 1.979 58.253 56.287 -0.021 0.000 0.965 166 K CB -0.586 31.900 32.500 -0.022 0.000 0.730 166 K HN 0.923 nan 8.250 nan 0.000 0.449 167 G N 0.177 108.956 108.800 -0.035 0.000 3.455 167 G HA2 0.036 3.997 3.960 0.000 0.000 0.250 167 G HA3 0.036 3.997 3.960 0.000 0.000 0.250 167 G C 0.777 175.656 174.900 -0.036 0.000 1.071 167 G CA 0.146 45.225 45.100 -0.034 0.000 1.812 167 G HN 0.336 nan 8.290 nan 0.000 0.643 168 S N -0.818 114.862 115.700 -0.033 0.000 2.412 168 S HA -0.049 4.421 4.470 0.000 0.000 0.223 168 S C 2.199 176.788 174.600 -0.018 0.000 1.048 168 S CA 0.730 58.906 58.200 -0.040 0.000 0.954 168 S CB -0.143 63.025 63.200 -0.053 0.000 0.840 168 S HN 0.084 nan 8.310 nan 0.000 0.503 169 V N 3.038 122.949 119.914 -0.006 0.000 2.250 169 V HA -0.276 3.845 4.120 0.000 0.000 0.253 169 V C 3.100 179.204 176.094 0.015 0.000 1.065 169 V CA 2.191 64.496 62.300 0.007 0.000 1.039 169 V CB -1.506 30.322 31.823 0.008 0.000 0.647 169 V HN 0.687 nan 8.190 nan 0.000 0.446 170 A N -0.405 122.422 122.820 0.011 0.000 1.825 170 A HA -0.060 4.260 4.320 0.000 0.000 0.214 170 A C 2.467 180.079 177.584 0.045 0.000 1.206 170 A CA 2.229 54.279 52.037 0.021 0.000 0.609 170 A CB -1.242 17.756 19.000 -0.003 0.000 0.851 170 A HN 0.625 nan 8.150 nan 0.000 0.445 171 A N -0.102 122.732 122.820 0.024 0.000 1.884 171 A HA -0.286 4.034 4.320 0.000 0.000 0.219 171 A C 2.077 179.711 177.584 0.084 0.000 1.197 171 A CA 2.273 54.343 52.037 0.054 0.000 0.637 171 A CB -0.725 18.276 19.000 0.002 0.000 0.827 171 A HN 0.560 nan 8.150 nan 0.000 0.450 172 K N -0.971 119.446 120.400 0.027 0.000 2.218 172 K HA -0.150 4.170 4.320 0.000 0.000 0.205 172 K C 1.978 178.611 176.600 0.054 0.000 1.046 172 K CA 1.781 58.080 56.287 0.019 0.000 0.933 172 K CB -0.369 32.134 32.500 0.004 0.000 0.728 172 K HN 0.764 nan 8.250 nan 0.000 0.454 173 T N -0.168 114.433 114.554 0.077 0.000 2.894 173 T HA -0.069 4.281 4.350 0.000 0.000 0.258 173 T C 1.554 176.324 174.700 0.117 0.000 1.043 173 T CA 0.410 62.560 62.100 0.083 0.000 1.141 173 T CB -0.415 68.500 68.868 0.078 0.000 0.873 173 T HN 0.119 nan 8.240 nan 0.000 0.449 174 F N 2.185 122.135 119.950 0.001 0.000 2.134 174 F HA 0.075 4.603 4.527 0.000 0.000 0.299 174 F C 1.924 177.734 175.800 0.016 0.000 1.097 174 F CA 0.893 58.894 58.000 0.002 0.000 1.264 174 F CB -0.530 38.464 39.000 -0.010 0.000 1.001 174 F HN 0.009 nan 8.300 nan 0.000 0.479 175 L N -0.120 121.162 121.223 0.099 0.000 2.046 175 L HA -0.220 4.121 4.340 0.000 0.000 0.208 175 L C 2.478 179.350 176.870 0.002 0.000 1.077 175 L CA 1.815 56.668 54.840 0.022 0.000 0.747 175 L CB -0.850 41.240 42.059 0.053 0.000 0.896 175 L HN 0.206 nan 8.230 nan 0.000 0.432 176 E N 0.352 120.562 120.200 0.017 0.000 2.097 176 E HA -0.290 4.061 4.350 0.000 0.000 0.196 176 E C 2.107 178.721 176.600 0.023 0.000 1.000 176 E CA 1.490 57.909 56.400 0.032 0.000 0.804 176 E CB 0.203 29.922 29.700 0.032 0.000 0.740 176 E HN 0.180 nan 8.360 nan 0.000 0.454 177 K N 0.373 120.743 120.400 -0.051 0.000 2.001 177 K HA -0.032 4.288 4.320 0.000 0.000 0.208 177 K C 1.548 178.088 176.600 -0.101 0.000 1.048 177 K CA 1.162 57.396 56.287 -0.088 0.000 0.932 177 K CB 0.043 32.446 32.500 -0.161 0.000 0.715 177 K HN 0.018 nan 8.250 nan 0.000 0.437 178 R N -0.783 119.599 120.500 -0.197 0.000 2.535 178 R HA -0.002 4.338 4.340 0.000 0.000 0.233 178 R C -0.460 175.843 176.300 0.005 0.000 1.202 178 R CA 0.054 56.054 56.100 -0.166 0.000 1.205 178 R CB -0.614 29.486 30.300 -0.334 0.000 1.153 178 R HN 0.165 nan 8.270 nan 0.000 0.512 179 W N 1.737 122.976 121.300 -0.102 0.000 2.587 179 W HA 0.249 4.910 4.660 0.000 0.000 0.324 179 W C -0.466 176.027 176.519 -0.042 0.000 1.040 179 W CA -0.681 56.628 57.345 -0.060 0.000 1.222 179 W CB 1.129 30.567 29.460 -0.037 0.000 1.381 179 W HN 0.137 nan 8.180 nan 0.000 0.483 180 N N 2.188 120.315 118.700 -0.954 0.000 2.357 180 N HA 0.249 4.990 4.740 0.000 0.000 0.284 180 N C 0.096 174.625 175.510 -1.634 0.000 1.236 180 N CA -0.726 51.801 53.050 -0.872 0.000 0.774 180 N CB 1.836 40.050 38.487 -0.455 0.000 1.534 180 N HN 0.451 nan 8.380 nan 0.000 0.478 181 D N -0.033 119.773 120.400 -0.991 0.000 2.363 181 D HA -0.088 4.552 4.640 0.000 0.000 0.226 181 D C -0.150 175.942 176.300 -0.346 0.000 1.020 181 D CA 0.586 54.197 54.000 -0.650 0.000 0.892 181 D CB 0.089 40.816 40.800 -0.122 0.000 0.900 181 D HN 0.616 nan 8.370 nan 0.000 0.531 182 E N 0.769 120.759 120.200 -0.349 0.000 2.498 182 E HA 0.086 4.436 4.350 0.000 0.000 0.203 182 E C 0.608 177.089 176.600 -0.199 0.000 1.013 182 E CA -0.251 56.026 56.400 -0.204 0.000 0.927 182 E CB 0.211 29.818 29.700 -0.155 0.000 1.012 182 E HN 0.299 nan 8.360 nan 0.000 0.482 183 L N 1.302 122.354 121.223 -0.286 0.000 2.513 183 L HA 0.179 4.519 4.340 0.000 0.000 0.272 183 L C 0.588 177.379 176.870 -0.132 0.000 1.187 183 L CA 0.008 54.723 54.840 -0.209 0.000 0.895 183 L CB -0.231 41.676 42.059 -0.253 0.000 1.147 183 L HN -0.167 nan 8.230 nan 0.000 0.483 184 E N 2.272 122.410 120.200 -0.102 0.000 2.345 184 E HA 0.058 4.408 4.350 0.000 0.000 0.259 184 E C 0.837 177.389 176.600 -0.080 0.000 1.117 184 E CA -0.626 55.720 56.400 -0.089 0.000 0.913 184 E CB 1.205 30.861 29.700 -0.074 0.000 1.057 184 E HN 0.724 nan 8.360 nan 0.000 0.432 185 L N 3.020 124.184 121.223 -0.098 0.000 1.978 185 L HA -0.248 4.092 4.340 0.000 0.000 0.218 185 L C 1.992 178.837 176.870 -0.043 0.000 1.075 185 L CA 2.071 56.857 54.840 -0.090 0.000 0.767 185 L CB -0.649 41.337 42.059 -0.122 0.000 0.890 185 L HN 0.581 nan 8.230 nan 0.000 0.434 186 E N -0.213 119.965 120.200 -0.037 0.000 2.209 186 E HA -0.217 4.133 4.350 0.000 0.000 0.196 186 E C 1.916 178.533 176.600 0.028 0.000 0.993 186 E CA 1.288 57.681 56.400 -0.012 0.000 0.819 186 E CB -0.431 29.251 29.700 -0.030 0.000 0.745 186 E HN 0.640 nan 8.360 nan 0.000 0.477 187 D N 0.590 120.997 120.400 0.012 0.000 2.077 187 D HA -0.106 4.534 4.640 0.000 0.000 0.196 187 D C 1.897 178.248 176.300 0.084 0.000 0.986 187 D CA 1.516 55.546 54.000 0.049 0.000 0.829 187 D CB -0.307 40.484 40.800 -0.015 0.000 0.983 187 D HN 0.129 nan 8.370 nan 0.000 0.453 188 A N 1.571 124.413 122.820 0.037 0.000 1.842 188 A HA -0.222 4.098 4.320 0.000 0.000 0.217 188 A C 2.451 180.070 177.584 0.058 0.000 1.206 188 A CA 1.581 53.648 52.037 0.049 0.000 0.630 188 A CB -1.143 17.877 19.000 0.033 0.000 0.839 188 A HN 0.233 nan 8.150 nan 0.000 0.447 189 I N -1.048 119.550 120.570 0.046 0.000 2.121 189 I HA -0.419 3.751 4.170 0.000 0.000 0.243 189 I C 2.557 178.733 176.117 0.098 0.000 1.047 189 I CA 2.389 63.720 61.300 0.052 0.000 1.308 189 I CB -0.722 37.300 38.000 0.037 0.000 1.015 189 I HN 0.716 nan 8.210 nan 0.000 0.410 190 H N 1.618 120.698 119.070 0.018 0.000 2.253 190 H HA -0.188 4.369 4.556 0.000 0.000 0.296 190 H C 2.095 177.458 175.328 0.059 0.000 1.067 190 H CA 2.174 58.240 56.048 0.030 0.000 1.245 190 H CB -0.296 29.473 29.762 0.012 0.000 1.364 190 H HN 0.123 nan 8.280 nan 0.000 0.494 191 I N 1.248 121.754 120.570 -0.107 0.000 2.236 191 I HA -0.301 3.869 4.170 0.000 0.000 0.249 191 I C 2.723 178.845 176.117 0.008 0.000 1.102 191 I CA 1.419 62.651 61.300 -0.113 0.000 1.365 191 I CB -2.095 35.901 38.000 -0.007 0.000 1.051 191 I HN 0.489 nan 8.210 nan 0.000 0.420 192 A N 1.402 124.241 122.820 0.031 0.000 1.851 192 A HA -0.181 4.139 4.320 0.000 0.000 0.216 192 A C 2.428 180.050 177.584 0.064 0.000 1.195 192 A CA 1.629 53.697 52.037 0.051 0.000 0.622 192 A CB -1.022 18.000 19.000 0.036 0.000 0.831 192 A HN 0.392 nan 8.150 nan 0.000 0.444 193 L N -0.272 120.993 121.223 0.070 0.000 2.021 193 L HA -0.255 4.085 4.340 0.000 0.000 0.215 193 L C 2.478 179.411 176.870 0.105 0.000 1.074 193 L CA 1.580 56.509 54.840 0.148 0.000 0.760 193 L CB -0.702 41.453 42.059 0.159 0.000 0.889 193 L HN 0.396 nan 8.230 nan 0.000 0.433 194 L N -1.362 119.856 121.223 -0.009 0.000 2.265 194 L HA -0.170 4.170 4.340 0.000 0.000 0.215 194 L C 2.362 179.134 176.870 -0.163 0.000 1.117 194 L CA 1.121 55.918 54.840 -0.071 0.000 0.782 194 L CB -1.018 41.029 42.059 -0.019 0.000 0.914 194 L HN 0.320 nan 8.230 nan 0.000 0.441 195 T N -0.181 114.368 114.554 -0.009 0.000 2.901 195 T HA -0.036 4.314 4.350 0.000 0.000 0.252 195 T C 1.806 176.467 174.700 -0.066 0.000 1.035 195 T CA 0.407 62.465 62.100 -0.072 0.000 1.142 195 T CB -0.059 68.903 68.868 0.156 0.000 0.869 195 T HN 0.048 nan 8.240 nan 0.000 0.442 196 L N 1.876 123.126 121.223 0.046 0.000 2.187 196 L HA -0.024 4.317 4.340 0.000 0.000 0.213 196 L C 2.207 179.236 176.870 0.265 0.000 1.100 196 L CA 1.694 56.598 54.840 0.107 0.000 0.765 196 L CB -0.652 41.482 42.059 0.125 0.000 0.904 196 L HN 0.100 nan 8.230 nan 0.000 0.437 197 K N -0.141 120.379 120.400 0.200 0.000 2.000 197 K HA -0.233 4.087 4.320 0.000 0.000 0.218 197 K C 1.926 178.514 176.600 -0.020 0.000 1.053 197 K CA 2.126 58.373 56.287 -0.067 0.000 0.946 197 K CB -0.256 32.029 32.500 -0.359 0.000 0.723 197 K HN 0.341 nan 8.250 nan 0.000 0.446 198 E N 0.481 120.598 120.200 -0.138 0.000 2.038 198 E HA -0.132 4.218 4.350 0.000 0.000 0.195 198 E C 2.004 178.577 176.600 -0.044 0.000 1.000 198 E CA 1.557 57.880 56.400 -0.130 0.000 0.803 198 E CB -0.665 28.906 29.700 -0.215 0.000 0.750 198 E HN 0.304 nan 8.360 nan 0.000 0.448 199 S N 0.801 116.484 115.700 -0.028 0.000 2.693 199 S HA -0.000 4.470 4.470 0.000 0.000 0.243 199 S C 0.765 175.369 174.600 0.008 0.000 0.973 199 S CA 0.085 58.276 58.200 -0.016 0.000 0.969 199 S CB -0.289 62.893 63.200 -0.030 0.000 0.771 199 S HN -0.028 nan 8.310 nan 0.000 0.542 200 V N 0.657 120.605 119.914 0.058 0.000 2.850 200 V HA 0.373 4.493 4.120 0.000 0.000 0.315 200 V C 1.033 177.150 176.094 0.040 0.000 1.064 200 V CA -0.682 61.656 62.300 0.062 0.000 0.979 200 V CB 2.048 33.980 31.823 0.181 0.000 1.039 200 V HN 0.211 nan 8.190 nan 0.000 0.452 201 E N 0.630 120.843 120.200 0.022 0.000 2.444 201 E HA 0.204 4.554 4.350 0.000 0.000 0.209 201 E C 1.440 178.051 176.600 0.017 0.000 0.806 201 E CA 0.721 57.129 56.400 0.013 0.000 1.240 201 E CB 0.961 30.660 29.700 -0.001 0.000 1.238 201 E HN 0.891 nan 8.360 nan 0.000 0.591 202 G N 0.888 109.696 108.800 0.013 0.000 2.620 202 G HA2 0.038 3.999 3.960 0.000 0.000 0.200 202 G HA3 0.038 3.999 3.960 0.000 0.000 0.200 202 G C 0.765 175.683 174.900 0.031 0.000 1.710 202 G CA 0.114 45.220 45.100 0.010 0.000 0.919 202 G HN 0.019 nan 8.290 nan 0.000 0.455 203 E N -1.707 118.507 120.200 0.023 0.000 2.808 203 E HA 0.598 4.948 4.350 0.000 0.000 0.213 203 E C -1.018 175.656 176.600 0.123 0.000 0.784 203 E CA -0.808 55.627 56.400 0.057 0.000 1.154 203 E CB 1.171 30.883 29.700 0.019 0.000 1.693 203 E HN 0.169 nan 8.360 nan 0.000 0.422 204 F N -0.093 119.843 119.950 -0.023 0.000 3.080 204 F HA 0.072 4.599 4.527 0.000 0.000 0.330 204 F C 0.220 176.009 175.800 -0.019 0.000 1.280 204 F CA -0.252 57.733 58.000 -0.025 0.000 0.953 204 F CB 0.219 39.201 39.000 -0.029 0.000 1.521 204 F HN 0.312 nan 8.300 nan 0.000 0.496 205 N N -0.452 118.277 118.700 0.049 0.000 2.381 205 N HA 0.401 5.141 4.740 0.000 0.000 0.289 205 N C 1.533 177.030 175.510 -0.021 0.000 1.288 205 N CA 0.194 53.265 53.050 0.035 0.000 0.960 205 N CB -0.121 38.380 38.487 0.023 0.000 1.116 205 N HN -0.026 nan 8.380 nan 0.000 0.557 206 G N -0.666 108.128 108.800 -0.010 0.000 2.505 206 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 206 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 206 G C 0.753 175.625 174.900 -0.045 0.000 1.237 206 G CA 0.805 45.889 45.100 -0.026 0.000 0.802 206 G HN 0.760 nan 8.290 nan 0.000 0.549 207 D N 0.701 121.082 120.400 -0.032 0.000 2.389 207 D HA -0.106 4.534 4.640 0.000 0.000 0.221 207 D C 1.784 178.055 176.300 -0.049 0.000 0.974 207 D CA 1.475 55.456 54.000 -0.032 0.000 0.923 207 D CB -0.309 40.481 40.800 -0.018 0.000 0.892 207 D HN 0.509 nan 8.370 nan 0.000 0.518 208 T N -1.368 113.141 114.554 -0.076 0.000 3.269 208 T HA 0.372 4.722 4.350 0.000 0.000 0.269 208 T C 0.242 174.838 174.700 -0.173 0.000 0.993 208 T CA -0.501 61.537 62.100 -0.104 0.000 0.909 208 T CB -0.002 68.810 68.868 -0.094 0.000 1.115 208 T HN -0.106 nan 8.240 nan 0.000 0.543 209 I N 0.869 121.343 120.570 -0.160 0.000 2.627 209 I HA 0.417 4.588 4.170 0.000 0.000 0.288 209 I C -0.933 175.109 176.117 -0.124 0.000 1.202 209 I CA -0.620 60.559 61.300 -0.201 0.000 1.050 209 I CB 2.271 40.114 38.000 -0.262 0.000 1.264 209 I HN 0.210 nan 8.210 nan 0.000 0.429 210 E N 6.123 126.255 120.200 -0.113 0.000 2.113 210 E HA 0.638 4.989 4.350 0.000 0.000 0.273 210 E C -1.422 175.140 176.600 -0.064 0.000 0.924 210 E CA -0.499 55.859 56.400 -0.068 0.000 0.764 210 E CB 2.697 32.365 29.700 -0.053 0.000 1.104 210 E HN 0.577 nan 8.360 nan 0.000 0.406 211 L N 2.075 123.271 121.223 -0.044 0.000 2.506 211 L HA 0.804 5.144 4.340 0.000 0.000 0.257 211 L C -1.754 175.093 176.870 -0.038 0.000 0.964 211 L CA -0.332 54.486 54.840 -0.037 0.000 0.836 211 L CB 1.874 43.906 42.059 -0.045 0.000 1.384 211 L HN 0.558 nan 8.230 nan 0.000 0.410 212 A N 3.326 126.127 122.820 -0.031 0.000 2.583 212 A HA 0.960 5.280 4.320 0.000 0.000 0.289 212 A C -1.455 176.089 177.584 -0.067 0.000 1.151 212 A CA -0.176 51.797 52.037 -0.105 0.000 0.695 212 A CB 1.685 20.615 19.000 -0.116 0.000 1.290 212 A HN 1.278 nan 8.150 nan 0.000 0.419 213 I N -2.746 117.745 120.570 -0.133 0.000 3.021 213 I HA 0.637 4.807 4.170 0.000 0.000 0.305 213 I C -1.658 174.447 176.117 -0.021 0.000 1.434 213 I CA -0.678 60.597 61.300 -0.041 0.000 0.969 213 I CB 1.589 39.556 38.000 -0.055 0.000 1.328 213 I HN 0.358 nan 8.210 nan 0.000 0.486 214 I N 2.973 123.587 120.570 0.073 0.000 2.312 214 I HA 0.648 4.818 4.170 0.000 0.000 0.290 214 I C 0.700 176.869 176.117 0.086 0.000 1.008 214 I CA 0.309 61.706 61.300 0.161 0.000 1.226 214 I CB 0.232 38.413 38.000 0.301 0.000 1.371 214 I HN 1.042 nan 8.210 nan 0.000 0.468 215 G N 6.045 114.887 108.800 0.071 0.000 2.543 215 G HA2 0.247 4.207 3.960 0.000 0.000 0.202 215 G HA3 0.247 4.207 3.960 0.000 0.000 0.202 215 G C -0.499 174.449 174.900 0.078 0.000 1.897 215 G CA 0.120 45.231 45.100 0.019 0.000 0.726 215 G HN 0.434 nan 8.290 nan 0.000 0.804 216 D N 0.503 120.922 120.400 0.032 0.000 2.552 216 D HA 0.302 4.943 4.640 0.000 0.000 0.239 216 D C -0.617 175.693 176.300 0.017 0.000 1.139 216 D CA -0.386 53.632 54.000 0.029 0.000 0.914 216 D CB 2.040 42.849 40.800 0.015 0.000 1.461 216 D HN 0.321 nan 8.370 nan 0.000 0.462 217 E N 0.950 121.158 120.200 0.015 0.000 2.708 217 E HA -0.071 4.279 4.350 0.000 0.000 0.260 217 E C -0.185 176.412 176.600 -0.004 0.000 0.937 217 E CA 0.633 57.038 56.400 0.008 0.000 0.953 217 E CB 0.423 30.125 29.700 0.003 0.000 0.915 217 E HN 0.201 nan 8.360 nan 0.000 0.487 218 N N 4.418 123.115 118.700 -0.006 0.000 3.012 218 N HA 0.095 4.835 4.740 0.000 0.000 0.270 218 N C -1.902 173.591 175.510 -0.028 0.000 1.469 218 N CA -1.271 51.770 53.050 -0.014 0.000 0.928 218 N CB 1.132 39.614 38.487 -0.008 0.000 1.219 218 N HN 0.332 nan 8.380 nan 0.000 0.492 219 P HA -0.185 nan 4.420 nan 0.000 0.223 219 P C 0.136 177.396 177.300 -0.067 0.000 1.140 219 P CA 1.317 64.376 63.100 -0.067 0.000 0.783 219 P CB 0.409 32.077 31.700 -0.054 0.000 0.759 220 D N 0.306 120.682 120.400 -0.040 0.000 2.107 220 D HA -0.113 4.528 4.640 0.000 0.000 0.204 220 D C 1.937 178.225 176.300 -0.020 0.000 0.978 220 D CA 0.357 54.341 54.000 -0.027 0.000 0.852 220 D CB -1.324 39.467 40.800 -0.016 0.000 1.008 220 D HN -0.029 nan 8.370 nan 0.000 0.458 221 L N 0.088 121.306 121.223 -0.010 0.000 2.197 221 L HA -0.170 4.170 4.340 0.000 0.000 0.215 221 L C 2.014 178.897 176.870 0.022 0.000 1.095 221 L CA 1.084 55.931 54.840 0.011 0.000 0.764 221 L CB -0.757 41.314 42.059 0.020 0.000 0.897 221 L HN 0.091 nan 8.230 nan 0.000 0.436 222 L N -0.528 120.687 121.223 -0.014 0.000 1.944 222 L HA -0.137 4.204 4.340 0.000 0.000 0.218 222 L C 2.115 179.044 176.870 0.097 0.000 1.075 222 L CA 2.428 57.264 54.840 -0.006 0.000 0.767 222 L CB -1.280 40.626 42.059 -0.256 0.000 0.890 222 L HN 0.440 nan 8.230 nan 0.000 0.434 223 G N -3.300 105.536 108.800 0.059 0.000 2.253 223 G HA2 -0.226 3.734 3.960 0.000 0.000 0.209 223 G HA3 -0.226 3.734 3.960 0.000 0.000 0.209 223 G C 0.066 175.075 174.900 0.182 0.000 0.997 223 G CA -0.009 45.164 45.100 0.122 0.000 0.640 223 G HN 0.489 nan 8.290 nan 0.000 0.496 224 Y N 0.406 120.723 120.300 0.029 0.000 2.602 224 Y HA 0.836 5.386 4.550 0.000 0.000 0.342 224 Y C -0.187 175.729 175.900 0.026 0.000 1.029 224 Y CA -0.915 57.202 58.100 0.028 0.000 1.080 224 Y CB 1.632 40.111 38.460 0.032 0.000 1.284 224 Y HN 0.703 nan 8.280 nan 0.000 0.485 225 T N -1.416 113.190 114.554 0.087 0.000 3.295 225 T HA 0.590 4.941 4.350 0.000 0.000 0.331 225 T C -0.042 174.710 174.700 0.086 0.000 1.142 225 T CA -0.235 61.867 62.100 0.002 0.000 1.078 225 T CB 0.760 69.622 68.868 -0.010 0.000 1.150 225 T HN 1.936 nan 8.240 nan 0.000 0.465 226 G N 2.217 111.064 108.800 0.079 0.000 3.578 226 G HA2 0.079 4.039 3.960 0.000 0.000 0.220 226 G HA3 0.079 4.039 3.960 0.000 0.000 0.220 226 G C -0.234 174.725 174.900 0.098 0.000 0.933 226 G CA -0.467 44.685 45.100 0.087 0.000 0.847 226 G HN 0.886 nan 8.290 nan 0.000 0.612 227 I N 1.891 122.540 120.570 0.131 0.000 2.355 227 I HA 0.312 4.482 4.170 0.000 0.000 0.288 227 I C -1.267 174.898 176.117 0.079 0.000 0.999 227 I CA -2.171 59.209 61.300 0.134 0.000 1.163 227 I CB 1.979 40.123 38.000 0.239 0.000 1.316 227 I HN -0.155 nan 8.210 nan 0.000 0.454 228 P HA -0.177 nan 4.420 nan 0.000 0.212 228 P C 1.616 178.940 177.300 0.040 0.000 1.178 228 P CA 1.699 64.823 63.100 0.039 0.000 0.915 228 P CB -0.029 31.694 31.700 0.039 0.000 0.788 229 T N -3.623 110.965 114.554 0.057 0.000 2.929 229 T HA -0.081 4.269 4.350 0.000 0.000 0.271 229 T C 0.362 175.105 174.700 0.072 0.000 1.085 229 T CA 0.895 63.032 62.100 0.062 0.000 1.125 229 T CB -0.863 68.048 68.868 0.071 0.000 0.874 229 T HN -0.015 nan 8.240 nan 0.000 0.494 230 D N 1.676 122.130 120.400 0.091 0.000 2.441 230 D HA 0.339 4.979 4.640 0.000 0.000 0.221 230 D C 0.600 176.893 176.300 -0.012 0.000 1.156 230 D CA -0.119 53.944 54.000 0.104 0.000 0.896 230 D CB 1.433 42.390 40.800 0.261 0.000 1.028 230 D HN 0.428 nan 8.370 nan 0.000 0.509 231 K N 0.481 120.875 120.400 -0.011 0.000 2.399 231 K HA 0.381 4.701 4.320 0.000 0.000 0.196 231 K C 0.825 177.390 176.600 -0.059 0.000 1.103 231 K CA -0.264 55.992 56.287 -0.051 0.000 0.986 231 K CB 1.221 33.709 32.500 -0.020 0.000 0.952 231 K HN 0.450 nan 8.250 nan 0.000 0.541 232 G N 2.432 111.216 108.800 -0.026 0.000 2.316 232 G HA2 -0.023 3.937 3.960 0.000 0.000 0.468 232 G HA3 -0.023 3.937 3.960 0.000 0.000 0.468 232 G C -3.256 171.650 174.900 0.010 0.000 1.523 232 G CA -1.222 43.868 45.100 -0.017 0.000 0.972 232 G HN -0.231 nan 8.290 nan 0.000 0.667 233 P HA 0.259 nan 4.420 nan 0.000 0.272 233 P C 0.282 177.622 177.300 0.068 0.000 1.223 233 P CA -0.221 62.908 63.100 0.049 0.000 0.784 233 P CB 1.261 33.008 31.700 0.078 0.000 0.923 234 R N 0.826 121.389 120.500 0.106 0.000 2.225 234 R HA 0.163 4.503 4.340 0.000 0.000 0.194 234 R C 0.904 177.281 176.300 0.129 0.000 0.957 234 R CA -0.178 55.987 56.100 0.109 0.000 1.042 234 R CB -0.144 30.238 30.300 0.137 0.000 1.004 234 R HN 0.418 nan 8.270 nan 0.000 0.509 235 F N 3.235 123.207 119.950 0.037 0.000 2.578 235 F HA 0.028 4.555 4.527 0.000 0.000 0.381 235 F C -0.102 175.714 175.800 0.027 0.000 1.069 235 F CA 0.337 58.359 58.000 0.038 0.000 1.231 235 F CB 0.423 39.440 39.000 0.028 0.000 1.086 235 F HN -0.223 nan 8.300 nan 0.000 0.564 236 R N 6.267 126.308 120.500 -0.765 0.000 2.507 236 R HA 0.157 4.497 4.340 0.000 0.000 0.298 236 R C -1.124 174.767 176.300 -0.682 0.000 1.087 236 R CA -0.989 54.745 56.100 -0.611 0.000 0.917 236 R CB 1.747 31.891 30.300 -0.261 0.000 1.173 236 R HN 0.601 nan 8.270 nan 0.000 0.472 237 K N 4.346 124.343 120.400 -0.671 0.000 2.284 237 K HA 0.175 4.495 4.320 0.000 0.000 0.287 237 K C -0.494 175.993 176.600 -0.189 0.000 1.081 237 K CA -0.585 55.481 56.287 -0.369 0.000 0.910 237 K CB 0.519 32.918 32.500 -0.169 0.000 1.088 237 K HN 0.275 nan 8.250 nan 0.000 0.478 238 L N 3.819 124.957 121.223 -0.141 0.000 2.453 238 L HA 0.094 4.435 4.340 0.000 0.000 0.272 238 L C 1.000 177.835 176.870 -0.057 0.000 1.182 238 L CA 0.387 55.174 54.840 -0.087 0.000 0.858 238 L CB 0.859 42.877 42.059 -0.067 0.000 1.120 238 L HN 0.756 nan 8.230 nan 0.000 0.474 239 T N -1.726 112.803 114.554 -0.042 0.000 2.881 239 T HA 0.297 4.647 4.350 0.000 0.000 0.278 239 T C 1.336 176.024 174.700 -0.021 0.000 0.982 239 T CA -0.140 61.945 62.100 -0.025 0.000 0.989 239 T CB 1.011 69.869 68.868 -0.018 0.000 1.058 239 T HN 0.654 nan 8.240 nan 0.000 0.529 240 S N 0.218 115.908 115.700 -0.015 0.000 2.400 240 S HA -0.278 4.192 4.470 0.000 0.000 0.234 240 S C 1.898 176.493 174.600 -0.009 0.000 1.049 240 S CA 1.439 59.630 58.200 -0.014 0.000 1.039 240 S CB -0.810 62.384 63.200 -0.010 0.000 0.856 240 S HN 0.692 nan 8.310 nan 0.000 0.465 241 Q N 1.604 121.399 119.800 -0.008 0.000 1.946 241 Q HA 0.019 4.359 4.340 0.000 0.000 0.199 241 Q C 2.148 178.146 176.000 -0.004 0.000 0.979 241 Q CA 1.948 57.748 55.803 -0.004 0.000 0.834 241 Q CB -0.892 27.843 28.738 -0.005 0.000 0.899 241 Q HN 0.777 nan 8.270 nan 0.000 0.431 242 E N 0.021 120.215 120.200 -0.010 0.000 2.279 242 E HA -0.237 4.113 4.350 0.000 0.000 0.205 242 E C 1.900 178.499 176.600 -0.002 0.000 1.028 242 E CA 1.257 57.650 56.400 -0.011 0.000 0.830 242 E CB -0.374 29.314 29.700 -0.021 0.000 0.736 242 E HN 0.401 nan 8.360 nan 0.000 0.478 243 I N 1.817 122.387 120.570 0.000 0.000 2.138 243 I HA -0.300 3.871 4.170 0.000 0.000 0.225 243 I C 2.157 178.295 176.117 0.035 0.000 1.057 243 I CA 1.382 62.690 61.300 0.014 0.000 1.343 243 I CB -0.909 37.093 38.000 0.003 0.000 1.118 243 I HN 0.139 nan 8.210 nan 0.000 0.395 244 N N 1.198 119.921 118.700 0.039 0.000 2.313 244 N HA -0.280 4.460 4.740 0.000 0.000 0.196 244 N C 0.928 176.464 175.510 0.043 0.000 0.995 244 N CA 1.859 54.941 53.050 0.055 0.000 0.899 244 N CB -0.816 37.697 38.487 0.044 0.000 0.977 244 N HN 0.489 nan 8.380 nan 0.000 0.451 245 D N 1.023 121.439 120.400 0.028 0.000 2.149 245 D HA -0.039 4.601 4.640 0.000 0.000 0.201 245 D C 1.695 178.008 176.300 0.021 0.000 0.972 245 D CA 0.790 54.801 54.000 0.018 0.000 0.835 245 D CB -0.217 40.588 40.800 0.007 0.000 0.966 245 D HN 0.331 nan 8.370 nan 0.000 0.476 246 R N 0.205 120.725 120.500 0.033 0.000 2.339 246 R HA 0.053 4.394 4.340 0.000 0.000 0.199 246 R C 1.697 178.041 176.300 0.074 0.000 1.018 246 R CA -0.007 56.120 56.100 0.045 0.000 1.036 246 R CB -0.128 30.206 30.300 0.057 0.000 0.899 246 R HN 0.201 nan 8.270 nan 0.000 0.473 247 L N 0.487 121.750 121.223 0.067 0.000 2.478 247 L HA 0.003 4.343 4.340 0.000 0.000 0.223 247 L C 1.450 178.343 176.870 0.037 0.000 1.140 247 L CA 1.409 56.288 54.840 0.066 0.000 0.842 247 L CB 0.087 42.187 42.059 0.069 0.000 0.953 247 L HN -0.135 nan 8.230 nan 0.000 0.452 248 E N 1.608 121.823 120.200 0.025 0.000 2.015 248 E HA 0.049 4.399 4.350 0.000 0.000 0.191 248 E C 1.217 177.819 176.600 0.002 0.000 0.991 248 E CA 1.263 57.667 56.400 0.007 0.000 0.802 248 E CB -0.840 28.858 29.700 -0.003 0.000 0.759 248 E HN 0.510 nan 8.360 nan 0.000 0.447 249 A N 1.975 124.788 122.820 -0.012 0.000 2.539 249 A HA 0.364 4.684 4.320 0.000 0.000 0.306 249 A C 0.070 177.683 177.584 0.048 0.000 1.392 249 A CA -0.086 51.924 52.037 -0.046 0.000 1.060 249 A CB -0.687 18.221 19.000 -0.153 0.000 1.134 249 A HN 0.100 nan 8.150 nan 0.000 0.542 250 L N 0.000 121.283 121.223 0.100 0.000 2.949 250 L HA 0.000 4.340 4.340 0.000 0.000 0.249 250 L CA 0.000 54.951 54.840 0.185 0.000 0.813 250 L CB 0.000 42.089 42.059 0.050 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502