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 3bb1_1_H DATA FIRST_RESID 8 DATA SEQUENCE VRGWSGINTF APATQTKLLE LLGNLKQEDV NSLTILVMGK GGVGKSSTVN DATA SEQUENCE SIIGERVVSI SPFQSEGPRP VMVSRSRAGF TLNIIDTPGL IEGGYINDMA DATA SEQUENCE LNIIKSFLLD KTIDVLLYVD RLDAYRVDNL DKLVAKAITD SFGKGIWNKA DATA SEQUENCE IVALTHAQFS PPDGLPYDEF FSKRSEALLQ VVRSGASLKK DXXXSDIPVV DATA SEQUENCE LIENSGRCNK NDSDEKVLPN GIAWIPHLVQ TITEVALNKS ESIFVDKNLI DATA SEQUENCE D 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.084 176.094 -0.016 0.000 1.182 8 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 8 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 9 R N 2.313 122.806 120.500 -0.012 0.000 2.024 9 R HA 0.352 4.692 4.340 0.000 0.000 0.216 9 R C 1.843 178.167 176.300 0.039 0.000 1.259 9 R CA 0.730 56.836 56.100 0.011 0.000 1.001 9 R CB -0.449 29.858 30.300 0.012 0.000 0.881 9 R HN 0.673 nan 8.270 nan 0.000 0.459 10 G N 1.664 110.495 108.800 0.052 0.000 2.272 10 G HA2 -0.253 3.707 3.960 0.000 0.000 0.157 10 G HA3 -0.253 3.707 3.960 0.000 0.000 0.157 10 G C -0.747 174.264 174.900 0.186 0.000 1.677 10 G CA 0.124 45.302 45.100 0.130 0.000 0.982 10 G HN 0.370 nan 8.290 nan 0.000 0.382 11 W N 1.789 123.090 121.300 0.002 0.000 2.289 11 W HA 0.540 5.200 4.660 0.000 0.000 0.342 11 W C 1.391 177.882 176.519 -0.047 0.000 0.958 11 W CA -1.060 56.280 57.345 -0.008 0.000 1.492 11 W CB 0.320 29.795 29.460 0.025 0.000 1.336 11 W HN 0.379 nan 8.180 nan 0.000 0.371 12 S N 1.754 117.587 115.700 0.222 0.000 2.470 12 S HA -0.002 4.468 4.470 0.000 0.000 0.225 12 S C 1.867 176.433 174.600 -0.056 0.000 1.006 12 S CA 0.980 59.205 58.200 0.042 0.000 0.934 12 S CB -0.167 63.055 63.200 0.036 0.000 0.778 12 S HN 0.457 nan 8.310 nan 0.000 0.517 13 G N 1.876 110.700 108.800 0.040 0.000 2.443 13 G HA2 0.014 3.974 3.960 0.000 0.000 0.219 13 G HA3 0.014 3.974 3.960 0.000 0.000 0.219 13 G C 1.282 175.798 174.900 -0.641 0.000 1.131 13 G CA 0.539 45.550 45.100 -0.150 0.000 0.775 13 G HN 0.532 nan 8.290 nan 0.000 0.547 14 I N 1.100 121.178 120.570 -0.821 0.000 2.300 14 I HA -0.250 3.920 4.170 0.000 0.000 0.252 14 I C 2.155 177.889 176.117 -0.639 0.000 1.119 14 I CA 0.798 61.476 61.300 -1.036 0.000 1.384 14 I CB -0.056 37.350 38.000 -0.990 0.000 1.062 14 I HN 0.089 nan 8.210 nan 0.000 0.426 15 N N -0.069 118.385 118.700 -0.410 0.000 2.453 15 N HA -0.116 4.624 4.740 0.000 0.000 0.183 15 N C 1.788 177.174 175.510 -0.207 0.000 1.041 15 N CA 1.678 54.584 53.050 -0.239 0.000 0.900 15 N CB -0.335 38.061 38.487 -0.150 0.000 0.961 15 N HN 0.498 nan 8.380 nan 0.000 0.443 16 T N -2.631 111.740 114.554 -0.304 0.000 3.054 16 T HA 0.112 4.462 4.350 0.000 0.000 0.259 16 T C 0.690 175.370 174.700 -0.033 0.000 1.092 16 T CA -0.113 61.887 62.100 -0.167 0.000 1.121 16 T CB -0.280 68.489 68.868 -0.164 0.000 0.912 16 T HN -0.182 nan 8.240 nan 0.000 0.489 17 F N 2.919 122.815 119.950 -0.091 0.000 2.539 17 F HA 0.576 5.103 4.527 0.000 0.000 0.340 17 F C 1.272 177.010 175.800 -0.103 0.000 1.185 17 F CA -1.931 56.000 58.000 -0.116 0.000 1.333 17 F CB -0.373 38.531 39.000 -0.160 0.000 1.152 17 F HN 0.224 nan 8.300 nan 0.000 0.602 18 A N 3.618 126.496 122.820 0.097 0.000 2.425 18 A HA 0.303 4.623 4.320 0.000 0.000 0.242 18 A C -1.505 176.083 177.584 0.007 0.000 1.077 18 A CA -1.044 51.005 52.037 0.020 0.000 0.781 18 A CB -0.339 18.650 19.000 -0.017 0.000 1.020 18 A HN 0.546 nan 8.150 nan 0.000 0.494 19 P HA -0.275 nan 4.420 nan 0.000 0.215 19 P C 1.718 179.000 177.300 -0.029 0.000 1.163 19 P CA 2.778 65.867 63.100 -0.020 0.000 0.894 19 P CB 0.002 31.689 31.700 -0.021 0.000 0.791 20 A N -0.897 121.902 122.820 -0.034 0.000 1.948 20 A HA -0.249 4.071 4.320 0.000 0.000 0.220 20 A C 2.178 179.726 177.584 -0.060 0.000 1.177 20 A CA 2.885 54.896 52.037 -0.043 0.000 0.636 20 A CB -1.986 16.987 19.000 -0.043 0.000 0.815 20 A HN 0.300 nan 8.150 nan 0.000 0.449 21 T N -0.499 114.012 114.554 -0.072 0.000 2.857 21 T HA -0.148 4.202 4.350 0.000 0.000 0.266 21 T C 1.958 176.606 174.700 -0.087 0.000 1.048 21 T CA 1.478 63.507 62.100 -0.119 0.000 1.139 21 T CB -0.295 68.465 68.868 -0.180 0.000 0.874 21 T HN 0.643 nan 8.240 nan 0.000 0.455 22 Q N 0.825 120.606 119.800 -0.032 0.000 2.124 22 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 22 Q C 2.608 178.569 176.000 -0.065 0.000 0.977 22 Q CA 1.702 57.484 55.803 -0.035 0.000 0.850 22 Q CB -0.500 28.216 28.738 -0.036 0.000 0.901 22 Q HN 0.567 nan 8.270 nan 0.000 0.429 23 T N 1.643 116.162 114.554 -0.058 0.000 2.737 23 T HA -0.142 4.208 4.350 0.000 0.000 0.265 23 T C 1.580 176.242 174.700 -0.064 0.000 1.038 23 T CA 1.476 63.543 62.100 -0.056 0.000 1.144 23 T CB -0.166 68.676 68.868 -0.044 0.000 0.866 23 T HN 0.371 nan 8.240 nan 0.000 0.434 24 K N 1.198 121.556 120.400 -0.071 0.000 2.288 24 K HA 0.144 4.464 4.320 0.000 0.000 0.201 24 K C 2.203 178.748 176.600 -0.093 0.000 1.048 24 K CA 0.635 56.876 56.287 -0.076 0.000 0.956 24 K CB -0.426 32.029 32.500 -0.075 0.000 0.746 24 K HN 0.245 nan 8.250 nan 0.000 0.461 25 L N 1.198 122.357 121.223 -0.107 0.000 2.109 25 L HA -0.055 4.285 4.340 0.000 0.000 0.207 25 L C 2.200 178.992 176.870 -0.129 0.000 1.086 25 L CA 0.908 55.673 54.840 -0.124 0.000 0.760 25 L CB -0.026 41.955 42.059 -0.130 0.000 0.910 25 L HN 0.106 nan 8.230 nan 0.000 0.437 26 L N -1.272 119.884 121.223 -0.112 0.000 2.179 26 L HA -0.118 4.222 4.340 0.000 0.000 0.208 26 L C 2.332 179.156 176.870 -0.077 0.000 1.096 26 L CA 0.815 55.597 54.840 -0.097 0.000 0.779 26 L CB -0.400 41.610 42.059 -0.081 0.000 0.922 26 L HN 0.239 nan 8.230 nan 0.000 0.443 27 E N 0.334 120.492 120.200 -0.070 0.000 2.106 27 E HA -0.191 4.159 4.350 0.000 0.000 0.192 27 E C 2.332 178.891 176.600 -0.068 0.000 0.984 27 E CA 0.986 57.351 56.400 -0.058 0.000 0.806 27 E CB -0.032 29.638 29.700 -0.050 0.000 0.750 27 E HN 0.429 nan 8.360 nan 0.000 0.458 28 L N 0.318 121.489 121.223 -0.087 0.000 2.027 28 L HA -0.198 4.142 4.340 0.000 0.000 0.206 28 L C 2.237 179.019 176.870 -0.146 0.000 1.074 28 L CA 0.495 55.274 54.840 -0.101 0.000 0.745 28 L CB -0.242 41.756 42.059 -0.103 0.000 0.898 28 L HN 0.178 nan 8.230 nan 0.000 0.433 29 L N 0.056 121.162 121.223 -0.194 0.000 2.127 29 L HA -0.124 4.216 4.340 0.000 0.000 0.211 29 L C 2.538 179.336 176.870 -0.120 0.000 1.089 29 L CA 1.859 56.533 54.840 -0.276 0.000 0.757 29 L CB -1.919 39.997 42.059 -0.240 0.000 0.899 29 L HN 0.230 nan 8.230 nan 0.000 0.434 30 G N 0.683 109.439 108.800 -0.074 0.000 2.587 30 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 30 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 30 G C 1.245 176.134 174.900 -0.019 0.000 1.240 30 G CA 1.037 46.118 45.100 -0.032 0.000 0.794 30 G HN 0.641 nan 8.290 nan 0.000 0.580 31 N N 0.656 119.338 118.700 -0.030 0.000 2.459 31 N HA 0.015 4.755 4.740 0.000 0.000 0.181 31 N C 2.232 177.741 175.510 -0.002 0.000 1.046 31 N CA 0.500 53.541 53.050 -0.014 0.000 0.904 31 N CB -0.196 38.281 38.487 -0.017 0.000 0.964 31 N HN 0.340 nan 8.380 nan 0.000 0.444 32 L N 1.396 122.611 121.223 -0.015 0.000 2.083 32 L HA -0.136 4.204 4.340 0.000 0.000 0.209 32 L C 2.832 179.751 176.870 0.082 0.000 1.083 32 L CA 1.197 56.054 54.840 0.028 0.000 0.752 32 L CB -0.396 41.659 42.059 -0.006 0.000 0.899 32 L HN 0.224 nan 8.230 nan 0.000 0.433 33 K N 0.468 120.917 120.400 0.082 0.000 2.032 33 K HA -0.255 4.065 4.320 0.000 0.000 0.209 33 K C 1.939 178.571 176.600 0.053 0.000 1.048 33 K CA 1.589 57.928 56.287 0.085 0.000 0.927 33 K CB -0.137 32.410 32.500 0.078 0.000 0.712 33 K HN 0.297 nan 8.250 nan 0.000 0.441 34 Q N -0.146 119.675 119.800 0.035 0.000 2.576 34 Q HA -0.103 4.237 4.340 0.000 0.000 0.218 34 Q C 0.085 176.100 176.000 0.025 0.000 0.983 34 Q CA 0.837 56.654 55.803 0.024 0.000 0.920 34 Q CB 0.263 29.009 28.738 0.014 0.000 0.973 34 Q HN 0.313 nan 8.270 nan 0.000 0.528 35 E N -0.476 119.745 120.200 0.035 0.000 2.876 35 E HA 0.033 4.383 4.350 0.000 0.000 0.208 35 E C -0.667 175.958 176.600 0.042 0.000 0.981 35 E CA -0.017 56.404 56.400 0.034 0.000 1.174 35 E CB 0.716 30.437 29.700 0.034 0.000 1.047 35 E HN 0.218 nan 8.360 nan 0.000 0.477 36 D N 0.563 120.991 120.400 0.046 0.000 2.882 36 D HA -0.144 4.496 4.640 0.000 0.000 0.229 36 D C -0.136 176.201 176.300 0.062 0.000 1.167 36 D CA 0.604 54.632 54.000 0.047 0.000 0.759 36 D CB -1.208 39.609 40.800 0.029 0.000 1.088 36 D HN 0.048 nan 8.370 nan 0.000 0.425 37 V N 1.849 121.820 119.914 0.094 0.000 2.353 37 V HA 0.143 4.263 4.120 0.000 0.000 0.264 37 V C 1.136 177.368 176.094 0.229 0.000 1.049 37 V CA -0.334 62.049 62.300 0.139 0.000 0.896 37 V CB 1.277 33.195 31.823 0.160 0.000 1.025 37 V HN 0.086 nan 8.190 nan 0.000 0.475 38 N N 2.647 121.418 118.700 0.119 0.000 2.187 38 N HA 0.132 4.872 4.740 0.000 0.000 0.212 38 N C 0.251 175.539 175.510 -0.371 0.000 1.152 38 N CA 0.180 53.260 53.050 0.049 0.000 0.872 38 N CB 1.351 39.837 38.487 -0.001 0.000 1.025 38 N HN 0.649 nan 8.380 nan 0.000 0.514 39 S N 0.255 115.712 115.700 -0.405 0.000 2.556 39 S HA 0.563 5.033 4.470 0.000 0.000 0.280 39 S C -2.156 172.320 174.600 -0.207 0.000 1.141 39 S CA -0.810 57.041 58.200 -0.580 0.000 0.883 39 S CB 0.778 63.798 63.200 -0.301 0.000 1.103 39 S HN 0.097 nan 8.310 nan 0.000 0.453 40 L N 3.348 124.483 121.223 -0.148 0.000 2.661 40 L HA 0.575 4.915 4.340 0.000 0.000 0.263 40 L C -1.044 175.846 176.870 0.033 0.000 0.956 40 L CA -0.073 54.820 54.840 0.088 0.000 0.918 40 L CB 1.987 44.282 42.059 0.394 0.000 1.280 40 L HN 0.771 nan 8.230 nan 0.000 0.416 41 T N 5.997 120.557 114.554 0.010 0.000 2.743 41 T HA 0.537 4.887 4.350 0.000 0.000 0.293 41 T C -0.040 174.660 174.700 -0.000 0.000 0.945 41 T CA 0.032 62.127 62.100 -0.008 0.000 1.030 41 T CB 0.654 69.511 68.868 -0.019 0.000 0.912 41 T HN 0.345 nan 8.240 nan 0.000 0.483 42 I N 4.275 124.845 120.570 0.000 0.000 2.354 42 I HA 0.309 4.479 4.170 0.000 0.000 0.286 42 I C -0.445 175.656 176.117 -0.027 0.000 1.007 42 I CA -0.919 60.381 61.300 0.000 0.000 1.167 42 I CB 1.401 39.419 38.000 0.031 0.000 1.320 42 I HN 0.372 nan 8.210 nan 0.000 0.458 43 L N 9.245 130.431 121.223 -0.062 0.000 2.290 43 L HA 0.514 4.854 4.340 0.000 0.000 0.284 43 L C -0.362 176.467 176.870 -0.069 0.000 1.078 43 L CA -0.110 54.675 54.840 -0.091 0.000 0.815 43 L CB 1.391 43.342 42.059 -0.180 0.000 1.162 43 L HN 0.439 nan 8.230 nan 0.000 0.435 44 V N 6.020 125.901 119.914 -0.055 0.000 2.487 44 V HA 0.757 4.877 4.120 0.000 0.000 0.298 44 V C -0.558 175.500 176.094 -0.061 0.000 1.028 44 V CA -0.426 61.852 62.300 -0.037 0.000 0.860 44 V CB 1.477 33.290 31.823 -0.017 0.000 0.991 44 V HN 0.961 nan 8.190 nan 0.000 0.427 45 M N 5.086 124.640 119.600 -0.077 0.000 2.755 45 M HA 1.011 5.491 4.480 0.000 0.000 0.273 45 M C 0.104 176.262 176.300 -0.238 0.000 1.278 45 M CA -0.222 55.013 55.300 -0.109 0.000 0.819 45 M CB 2.318 34.883 32.600 -0.057 0.000 1.694 45 M HN 1.086 nan 8.290 nan 0.000 0.460 46 G N 0.382 109.042 108.800 -0.234 0.000 2.344 46 G HA2 0.252 4.212 3.960 0.000 0.000 0.282 46 G HA3 0.252 4.212 3.960 0.000 0.000 0.282 46 G C -1.863 172.938 174.900 -0.165 0.000 1.281 46 G CA -0.963 43.924 45.100 -0.355 0.000 0.877 46 G HN 0.606 nan 8.290 nan 0.000 0.494 47 K N -0.639 119.679 120.400 -0.137 0.000 2.233 47 K HA 0.511 4.831 4.320 0.000 0.000 0.239 47 K C 0.633 177.195 176.600 -0.064 0.000 1.064 47 K CA 0.220 56.467 56.287 -0.067 0.000 0.884 47 K CB 0.349 32.821 32.500 -0.047 0.000 1.166 47 K HN 0.668 nan 8.250 nan 0.000 0.512 48 G N -1.223 107.551 108.800 -0.044 0.000 2.332 48 G HA2 0.447 4.407 3.960 0.000 0.000 0.310 48 G HA3 0.447 4.407 3.960 0.000 0.000 0.310 48 G C 0.370 175.246 174.900 -0.040 0.000 1.123 48 G CA -0.032 45.045 45.100 -0.038 0.000 0.873 48 G HN 0.701 nan 8.290 nan 0.000 0.460 49 G N 0.324 109.101 108.800 -0.038 0.000 2.142 49 G HA2 -0.215 3.745 3.960 0.000 0.000 0.225 49 G HA3 -0.215 3.745 3.960 0.000 0.000 0.225 49 G C 0.637 175.515 174.900 -0.037 0.000 1.015 49 G CA 0.235 45.313 45.100 -0.036 0.000 0.716 49 G HN 1.145 nan 8.290 nan 0.000 0.508 50 V N -0.206 119.685 119.914 -0.037 0.000 3.621 50 V HA 0.511 4.631 4.120 0.000 0.000 0.285 50 V C 2.005 178.111 176.094 0.020 0.000 1.346 50 V CA 1.539 63.819 62.300 -0.034 0.000 1.104 50 V CB 0.193 31.976 31.823 -0.068 0.000 0.913 50 V HN 2.044 nan 8.190 nan 0.000 0.432 51 G N 0.882 109.689 108.800 0.011 0.000 2.165 51 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 51 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 51 G C 0.721 175.612 174.900 -0.015 0.000 1.035 51 G CA 0.552 45.654 45.100 0.003 0.000 0.744 51 G HN 0.449 nan 8.290 nan 0.000 0.501 52 K N 0.241 120.625 120.400 -0.026 0.000 1.991 52 K HA -0.059 4.261 4.320 0.000 0.000 0.212 52 K C 2.616 179.208 176.600 -0.013 0.000 1.049 52 K CA 1.737 58.007 56.287 -0.029 0.000 0.932 52 K CB -0.348 32.122 32.500 -0.049 0.000 0.717 52 K HN 0.288 nan 8.250 nan 0.000 0.441 53 S N 0.984 116.672 115.700 -0.020 0.000 2.399 53 S HA -0.095 4.375 4.470 0.000 0.000 0.231 53 S C 2.069 176.673 174.600 0.006 0.000 1.022 53 S CA 1.381 59.573 58.200 -0.013 0.000 0.983 53 S CB -0.131 63.056 63.200 -0.022 0.000 0.803 53 S HN 0.233 nan 8.310 nan 0.000 0.480 54 S N 1.106 116.808 115.700 0.003 0.000 2.406 54 S HA -0.047 4.423 4.470 0.000 0.000 0.228 54 S C 2.040 176.674 174.600 0.057 0.000 1.020 54 S CA 1.126 59.336 58.200 0.016 0.000 0.965 54 S CB -0.473 62.716 63.200 -0.019 0.000 0.798 54 S HN 0.596 nan 8.310 nan 0.000 0.488 55 T N 2.344 116.929 114.554 0.051 0.000 2.777 55 T HA -0.092 4.258 4.350 0.000 0.000 0.266 55 T C 2.165 176.946 174.700 0.134 0.000 1.040 55 T CA 1.365 63.525 62.100 0.100 0.000 1.141 55 T CB -0.725 68.182 68.868 0.066 0.000 0.868 55 T HN 0.389 nan 8.240 nan 0.000 0.444 56 V N 2.232 122.196 119.914 0.084 0.000 2.332 56 V HA -0.209 3.911 4.120 0.000 0.000 0.248 56 V C 2.047 178.205 176.094 0.108 0.000 1.055 56 V CA 1.946 64.293 62.300 0.079 0.000 1.038 56 V CB -0.745 31.094 31.823 0.028 0.000 0.651 56 V HN 0.288 nan 8.190 nan 0.000 0.450 57 N N 1.591 120.350 118.700 0.099 0.000 2.120 57 N HA -0.121 4.619 4.740 0.000 0.000 0.188 57 N C 2.126 177.745 175.510 0.183 0.000 1.024 57 N CA 2.120 55.236 53.050 0.111 0.000 0.852 57 N CB -0.559 37.975 38.487 0.077 0.000 1.003 57 N HN 0.827 nan 8.380 nan 0.000 0.424 58 S N 0.330 116.167 115.700 0.228 0.000 2.428 58 S HA 0.032 4.502 4.470 0.000 0.000 0.230 58 S C 1.952 176.803 174.600 0.419 0.000 1.014 58 S CA 0.317 58.711 58.200 0.323 0.000 0.957 58 S CB -0.194 63.233 63.200 0.378 0.000 0.784 58 S HN 0.099 nan 8.310 nan 0.000 0.499 59 I N 2.265 123.054 120.570 0.366 0.000 2.133 59 I HA -0.073 4.097 4.170 0.000 0.000 0.238 59 I C 2.394 178.899 176.117 0.646 0.000 1.074 59 I CA 1.103 62.672 61.300 0.449 0.000 1.342 59 I CB -1.141 37.041 38.000 0.302 0.000 1.053 59 I HN 0.281 nan 8.210 nan 0.000 0.404 60 I N 0.882 121.680 120.570 0.381 0.000 2.493 60 I HA -0.130 4.040 4.170 0.000 0.000 0.254 60 I C 1.838 178.213 176.117 0.429 0.000 1.160 60 I CA 1.394 62.899 61.300 0.341 0.000 1.445 60 I CB -1.427 36.610 38.000 0.062 0.000 1.086 60 I HN 0.511 nan 8.210 nan 0.000 0.433 61 G N 1.958 110.927 108.800 0.281 0.000 2.136 61 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 61 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 61 G C 0.127 175.036 174.900 0.015 0.000 0.989 61 G CA 0.539 45.658 45.100 0.031 0.000 0.682 61 G HN 0.600 nan 8.290 nan 0.000 0.522 62 E N -1.559 118.688 120.200 0.077 0.000 2.423 62 E HA 0.550 4.900 4.350 0.000 0.000 0.280 62 E C -0.675 175.958 176.600 0.055 0.000 1.030 62 E CA -1.360 55.069 56.400 0.049 0.000 0.812 62 E CB 0.853 30.570 29.700 0.029 0.000 1.313 62 E HN 0.114 nan 8.360 nan 0.000 0.456 63 R N 1.093 121.617 120.500 0.039 0.000 2.351 63 R HA 0.138 4.478 4.340 0.000 0.000 0.321 63 R C 0.870 177.184 176.300 0.022 0.000 1.182 63 R CA 0.283 56.403 56.100 0.032 0.000 1.011 63 R CB 0.387 30.701 30.300 0.024 0.000 1.048 63 R HN 0.497 nan 8.270 nan 0.000 0.490 64 V N 0.491 120.417 119.914 0.020 0.000 3.635 64 V HA 0.174 4.294 4.120 0.000 0.000 0.266 64 V C 0.551 176.645 176.094 0.001 0.000 1.316 64 V CA -0.093 62.212 62.300 0.008 0.000 1.060 64 V CB 0.466 32.290 31.823 0.001 0.000 0.820 64 V HN 0.248 nan 8.190 nan 0.000 0.447 65 V N -2.618 117.297 119.914 0.002 0.000 3.046 65 V HA 0.725 4.845 4.120 0.000 0.000 0.316 65 V C 0.039 176.130 176.094 -0.005 0.000 1.104 65 V CA -0.466 61.830 62.300 -0.007 0.000 1.006 65 V CB 1.531 33.344 31.823 -0.017 0.000 1.058 65 V HN 0.135 nan 8.190 nan 0.000 0.440 66 S N 2.487 118.181 115.700 -0.011 0.000 2.481 66 S HA 0.560 5.030 4.470 0.000 0.000 0.276 66 S C -0.220 174.371 174.600 -0.014 0.000 1.247 66 S CA -0.476 57.719 58.200 -0.009 0.000 1.053 66 S CB -0.675 62.519 63.200 -0.010 0.000 0.925 66 S HN 0.939 nan 8.310 nan 0.000 0.491 67 I N 2.302 122.864 120.570 -0.014 0.000 2.530 67 I HA 0.809 4.979 4.170 0.000 0.000 0.297 67 I C -0.482 175.617 176.117 -0.030 0.000 1.011 67 I CA -0.578 60.707 61.300 -0.025 0.000 1.107 67 I CB 2.206 40.189 38.000 -0.030 0.000 1.285 67 I HN 0.498 nan 8.210 nan 0.000 0.436 68 S N 5.348 121.022 115.700 -0.043 0.000 2.614 68 S HA 0.611 5.081 4.470 0.000 0.000 0.288 68 S C -2.091 172.425 174.600 -0.140 0.000 1.137 68 S CA -1.024 57.144 58.200 -0.053 0.000 0.992 68 S CB 1.721 64.925 63.200 0.006 0.000 1.026 68 S HN 0.670 nan 8.310 nan 0.000 0.486 69 P HA 0.162 nan 4.420 nan 0.000 0.230 69 P C 0.277 177.180 177.300 -0.662 0.000 1.158 69 P CA 0.651 63.424 63.100 -0.545 0.000 0.769 69 P CB -0.039 31.153 31.700 -0.846 0.000 0.807 70 F N -1.548 118.404 119.950 0.002 0.000 2.592 70 F HA 0.271 4.798 4.527 0.000 0.000 0.280 70 F C 1.846 177.644 175.800 -0.004 0.000 1.083 70 F CA 0.420 58.420 58.000 -0.000 0.000 1.365 70 F CB 0.185 39.185 39.000 0.000 0.000 1.100 70 F HN -0.179 nan 8.300 nan 0.000 0.633 71 Q N -2.129 117.760 119.800 0.149 0.000 2.269 71 Q HA 0.223 4.563 4.340 0.000 0.000 0.437 71 Q C 0.613 176.637 176.000 0.040 0.000 0.480 71 Q CA 0.125 55.970 55.803 0.069 0.000 1.012 71 Q CB 0.847 29.625 28.738 0.067 0.000 0.925 71 Q HN -0.191 nan 8.270 nan 0.000 0.325 72 S N -0.407 115.312 115.700 0.031 0.000 2.575 72 S HA 0.034 4.504 4.470 0.000 0.000 0.230 72 S C 0.835 175.437 174.600 0.003 0.000 1.062 72 S CA 0.082 58.293 58.200 0.018 0.000 0.913 72 S CB 0.319 63.532 63.200 0.022 0.000 0.837 72 S HN 0.299 nan 8.310 nan 0.000 0.487 73 E N 1.862 122.062 120.200 0.001 0.000 2.223 73 E HA -0.214 4.136 4.350 0.000 0.000 0.249 73 E C 1.605 178.199 176.600 -0.011 0.000 1.008 73 E CA 1.662 58.060 56.400 -0.004 0.000 0.975 73 E CB -1.510 28.184 29.700 -0.010 0.000 0.901 73 E HN 0.461 nan 8.360 nan 0.000 0.537 74 G N 1.502 110.288 108.800 -0.023 0.000 2.309 74 G HA2 -0.203 3.757 3.960 0.000 0.000 0.995 74 G HA3 -0.203 3.757 3.960 0.000 0.000 0.995 74 G C -1.178 173.707 174.900 -0.024 0.000 1.042 74 G CA 1.359 46.439 45.100 -0.034 0.000 1.246 74 G HN 0.322 nan 8.290 nan 0.000 0.849 75 P HA 0.082 nan 4.420 nan 0.000 0.217 75 P C 0.881 178.127 177.300 -0.091 0.000 1.154 75 P CA 0.218 63.287 63.100 -0.051 0.000 0.841 75 P CB 0.036 31.715 31.700 -0.036 0.000 0.788 76 R N 1.059 121.513 120.500 -0.076 0.000 4.082 76 R HA -0.082 4.258 4.340 0.000 0.000 0.210 76 R C -2.059 174.089 176.300 -0.254 0.000 0.488 76 R CA -0.010 56.018 56.100 -0.120 0.000 0.946 76 R CB -1.749 28.524 30.300 -0.044 0.000 0.976 76 R HN 0.251 nan 8.270 nan 0.000 0.301 77 P HA -0.014 nan 4.420 nan 0.000 0.269 77 P C -0.790 176.086 177.300 -0.707 0.000 1.217 77 P CA -0.040 62.695 63.100 -0.608 0.000 0.783 77 P CB 0.690 31.870 31.700 -0.867 0.000 0.898 78 V N 2.714 122.379 119.914 -0.414 0.000 2.577 78 V HA 0.410 4.530 4.120 0.000 0.000 0.303 78 V C -0.121 175.919 176.094 -0.090 0.000 1.042 78 V CA -0.529 61.659 62.300 -0.188 0.000 0.872 78 V CB 1.687 33.453 31.823 -0.096 0.000 0.998 78 V HN 0.541 nan 8.190 nan 0.000 0.423 79 M N 5.591 125.237 119.600 0.077 0.000 2.238 79 M HA 0.724 5.204 4.480 0.000 0.000 0.350 79 M C -1.478 174.840 176.300 0.031 0.000 1.138 79 M CA -0.322 55.032 55.300 0.090 0.000 1.040 79 M CB 1.502 34.220 32.600 0.197 0.000 1.639 79 M HN 0.467 nan 8.290 nan 0.000 0.451 80 V N 3.483 123.386 119.914 -0.019 0.000 2.555 80 V HA 0.600 4.720 4.120 0.000 0.000 0.302 80 V C -0.650 175.384 176.094 -0.100 0.000 1.038 80 V CA -0.635 61.632 62.300 -0.055 0.000 0.887 80 V CB 1.945 33.727 31.823 -0.069 0.000 0.991 80 V HN 0.918 nan 8.190 nan 0.000 0.434 81 S N 5.128 120.760 115.700 -0.114 0.000 2.707 81 S HA 0.692 5.162 4.470 0.000 0.000 0.303 81 S C -0.697 173.797 174.600 -0.176 0.000 1.132 81 S CA -0.909 57.205 58.200 -0.144 0.000 1.046 81 S CB 1.316 64.460 63.200 -0.093 0.000 1.004 81 S HN 0.625 nan 8.310 nan 0.000 0.483 82 R N 1.232 121.562 120.500 -0.283 0.000 2.837 82 R HA 0.737 5.077 4.340 0.000 0.000 0.271 82 R C -0.943 175.310 176.300 -0.079 0.000 0.993 82 R CA -0.787 55.171 56.100 -0.236 0.000 0.931 82 R CB 1.949 31.944 30.300 -0.509 0.000 1.206 82 R HN 0.570 nan 8.270 nan 0.000 0.474 83 S N 0.900 116.677 115.700 0.128 0.000 2.513 83 S HA 0.736 5.206 4.470 0.000 0.000 0.299 83 S C -0.754 174.051 174.600 0.341 0.000 1.087 83 S CA -0.817 57.506 58.200 0.204 0.000 1.012 83 S CB 2.514 65.773 63.200 0.098 0.000 1.044 83 S HN 0.514 nan 8.310 nan 0.000 0.485 84 R N 0.761 121.476 120.500 0.358 0.000 2.563 84 R HA 0.563 4.903 4.340 0.000 0.000 0.262 84 R C -0.535 175.892 176.300 0.212 0.000 1.128 84 R CA 0.422 56.676 56.100 0.257 0.000 0.969 84 R CB 0.805 31.244 30.300 0.231 0.000 1.251 84 R HN 1.198 nan 8.270 nan 0.000 0.442 85 A N 2.487 125.383 122.820 0.126 0.000 2.799 85 A HA -0.076 4.244 4.320 0.000 0.000 0.287 85 A C 1.266 178.928 177.584 0.129 0.000 1.484 85 A CA 2.014 54.112 52.037 0.101 0.000 0.813 85 A CB -2.199 16.847 19.000 0.075 0.000 1.009 85 A HN 2.265 nan 8.150 nan 0.000 0.545 86 G N -3.137 105.740 108.800 0.129 0.000 2.225 86 G HA2 -0.192 3.768 3.960 0.000 0.000 0.254 86 G HA3 -0.192 3.768 3.960 0.000 0.000 0.254 86 G C 0.164 175.151 174.900 0.145 0.000 0.988 86 G CA 0.551 45.720 45.100 0.115 0.000 0.625 86 G HN 1.998 nan 8.290 nan 0.000 0.527 87 F N 2.652 122.653 119.950 0.085 0.000 2.404 87 F HA 0.651 5.178 4.527 0.000 0.000 0.345 87 F C 0.271 176.136 175.800 0.108 0.000 1.110 87 F CA 0.042 58.102 58.000 0.100 0.000 1.130 87 F CB 1.721 40.803 39.000 0.137 0.000 1.129 87 F HN -0.045 nan 8.300 nan 0.000 0.500 88 T N 7.802 121.928 114.554 -0.713 0.000 2.791 88 T HA 0.383 4.733 4.350 0.000 0.000 0.288 88 T C -1.111 173.271 174.700 -0.530 0.000 0.999 88 T CA -0.424 61.426 62.100 -0.416 0.000 0.952 88 T CB 0.842 69.535 68.868 -0.290 0.000 0.938 88 T HN 0.503 nan 8.240 nan 0.000 0.444 89 L N 4.802 125.916 121.223 -0.181 0.000 2.275 89 L HA 0.490 4.830 4.340 0.000 0.000 0.288 89 L C -0.301 176.460 176.870 -0.182 0.000 1.046 89 L CA -0.118 54.669 54.840 -0.089 0.000 0.805 89 L CB 0.608 42.586 42.059 -0.135 0.000 1.193 89 L HN 0.525 nan 8.230 nan 0.000 0.426 90 N N 7.089 125.722 118.700 -0.111 0.000 2.476 90 N HA 0.415 5.155 4.740 0.000 0.000 0.257 90 N C -1.093 174.382 175.510 -0.059 0.000 0.970 90 N CA -0.444 52.552 53.050 -0.091 0.000 0.938 90 N CB 1.392 39.839 38.487 -0.067 0.000 1.144 90 N HN 0.515 nan 8.380 nan 0.000 0.500 91 I N 3.140 123.669 120.570 -0.069 0.000 2.392 91 I HA 0.418 4.588 4.170 0.000 0.000 0.295 91 I C 0.109 176.209 176.117 -0.029 0.000 0.985 91 I CA -0.701 60.575 61.300 -0.040 0.000 1.221 91 I CB 1.760 39.738 38.000 -0.036 0.000 1.366 91 I HN 0.295 nan 8.210 nan 0.000 0.467 92 I N 4.456 125.010 120.570 -0.027 0.000 2.359 92 I HA 0.177 4.347 4.170 0.000 0.000 0.284 92 I C -0.377 175.695 176.117 -0.075 0.000 1.018 92 I CA -0.474 60.802 61.300 -0.040 0.000 1.173 92 I CB 1.269 39.260 38.000 -0.016 0.000 1.326 92 I HN 0.507 nan 8.210 nan 0.000 0.462 93 D N 5.305 125.650 120.400 -0.091 0.000 2.302 93 D HA 0.366 5.006 4.640 0.000 0.000 0.248 93 D C -0.184 176.032 176.300 -0.140 0.000 1.094 93 D CA 0.284 54.228 54.000 -0.093 0.000 0.897 93 D CB 1.187 41.943 40.800 -0.074 0.000 1.200 93 D HN 0.616 nan 8.370 nan 0.000 0.429 94 T N 0.542 115.028 114.554 -0.113 0.000 2.896 94 T HA 0.682 5.032 4.350 0.000 0.000 0.297 94 T C -2.752 171.896 174.700 -0.087 0.000 1.108 94 T CA -1.664 60.364 62.100 -0.120 0.000 1.004 94 T CB 1.907 70.722 68.868 -0.089 0.000 1.159 94 T HN 0.170 nan 8.240 nan 0.000 0.499 95 P HA 0.343 nan 4.420 nan 0.000 0.274 95 P C 0.391 177.667 177.300 -0.040 0.000 1.256 95 P CA -0.114 62.954 63.100 -0.053 0.000 0.795 95 P CB 0.165 31.839 31.700 -0.044 0.000 1.038 96 G N 0.416 109.196 108.800 -0.034 0.000 2.432 96 G HA2 0.254 4.214 3.960 0.000 0.000 0.257 96 G HA3 0.254 4.214 3.960 0.000 0.000 0.257 96 G C 0.965 175.859 174.900 -0.011 0.000 1.238 96 G CA -0.600 44.482 45.100 -0.031 0.000 0.838 96 G HN 0.455 nan 8.290 nan 0.000 0.547 97 L N 1.662 122.885 121.223 -0.001 0.000 2.554 97 L HA 0.157 4.497 4.340 0.000 0.000 0.226 97 L C 0.226 177.116 176.870 0.034 0.000 1.137 97 L CA 0.379 55.234 54.840 0.024 0.000 0.863 97 L CB -0.260 41.827 42.059 0.046 0.000 0.985 97 L HN 0.327 nan 8.230 nan 0.000 0.451 98 I N 0.296 120.880 120.570 0.023 0.000 2.362 98 I HA 0.249 4.419 4.170 0.000 0.000 0.289 98 I C -0.282 175.847 176.117 0.019 0.000 0.994 98 I CA -0.310 61.007 61.300 0.029 0.000 1.158 98 I CB 1.574 39.587 38.000 0.021 0.000 1.315 98 I HN -0.060 nan 8.210 nan 0.000 0.451 99 E N 4.635 124.855 120.200 0.033 0.000 2.141 99 E HA 0.561 4.911 4.350 0.000 0.000 0.259 99 E C 0.596 177.198 176.600 0.003 0.000 0.883 99 E CA 0.075 56.489 56.400 0.023 0.000 0.744 99 E CB 1.014 30.739 29.700 0.042 0.000 1.150 99 E HN 0.853 nan 8.360 nan 0.000 0.420 100 G N 3.590 112.373 108.800 -0.027 0.000 2.591 100 G HA2 -0.356 3.605 3.960 0.000 0.000 0.298 100 G HA3 -0.356 3.605 3.960 0.000 0.000 0.298 100 G C 0.795 175.628 174.900 -0.111 0.000 1.195 100 G CA 0.035 45.089 45.100 -0.076 0.000 0.989 100 G HN 0.968 nan 8.290 nan 0.000 0.551 101 G N -1.194 107.458 108.800 -0.247 0.000 3.337 101 G HA2 0.520 4.480 3.960 0.000 0.000 0.246 101 G HA3 0.520 4.480 3.960 0.000 0.000 0.246 101 G C -0.035 174.723 174.900 -0.238 0.000 1.131 101 G CA 0.553 45.486 45.100 -0.277 0.000 0.773 101 G HN 0.503 nan 8.290 nan 0.000 0.544 102 Y N -0.545 119.760 120.300 0.009 0.000 2.598 102 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 102 Y C 0.446 176.353 175.900 0.011 0.000 1.038 102 Y CA -2.365 55.741 58.100 0.009 0.000 1.100 102 Y CB 1.095 39.559 38.460 0.007 0.000 1.281 102 Y HN -0.199 nan 8.280 nan 0.000 0.488 103 I N 1.943 122.632 120.570 0.198 0.000 2.519 103 I HA 0.035 4.205 4.170 0.000 0.000 0.287 103 I C 0.225 176.396 176.117 0.090 0.000 1.047 103 I CA -0.387 60.978 61.300 0.109 0.000 1.381 103 I CB 0.697 38.743 38.000 0.077 0.000 1.417 103 I HN 0.530 nan 8.210 nan 0.000 0.540 104 N N 5.520 124.258 118.700 0.064 0.000 2.555 104 N HA 0.010 4.750 4.740 0.000 0.000 0.244 104 N C 0.500 176.028 175.510 0.030 0.000 1.114 104 N CA 0.026 53.105 53.050 0.048 0.000 0.963 104 N CB 0.429 38.937 38.487 0.036 0.000 1.276 104 N HN 0.434 nan 8.380 nan 0.000 0.510 105 D N 2.281 122.694 120.400 0.021 0.000 2.144 105 D HA -0.183 4.457 4.640 0.000 0.000 0.199 105 D C 1.659 177.964 176.300 0.007 0.000 0.984 105 D CA 0.885 54.889 54.000 0.006 0.000 0.834 105 D CB 0.304 41.099 40.800 -0.008 0.000 0.955 105 D HN 0.490 nan 8.370 nan 0.000 0.465 106 M N 1.379 120.985 119.600 0.011 0.000 2.115 106 M HA -0.210 4.270 4.480 0.000 0.000 0.258 106 M C 2.070 178.377 176.300 0.012 0.000 1.071 106 M CA 1.977 57.284 55.300 0.011 0.000 1.100 106 M CB -0.609 31.999 32.600 0.013 0.000 1.292 106 M HN -0.003 nan 8.290 nan 0.000 0.415 107 A N -0.458 122.369 122.820 0.012 0.000 1.883 107 A HA -0.181 4.140 4.320 0.000 0.000 0.217 107 A C 2.151 179.745 177.584 0.016 0.000 1.186 107 A CA 2.029 54.072 52.037 0.009 0.000 0.624 107 A CB -1.337 17.667 19.000 0.007 0.000 0.822 107 A HN 0.597 nan 8.150 nan 0.000 0.444 108 L N 0.453 121.688 121.223 0.019 0.000 2.042 108 L HA -0.182 4.158 4.340 0.000 0.000 0.210 108 L C 1.893 178.775 176.870 0.021 0.000 1.076 108 L CA 2.247 57.101 54.840 0.023 0.000 0.749 108 L CB -0.907 41.159 42.059 0.011 0.000 0.893 108 L HN 0.349 nan 8.230 nan 0.000 0.432 109 N N -0.129 118.578 118.700 0.012 0.000 2.149 109 N HA -0.178 4.562 4.740 0.000 0.000 0.188 109 N C 1.897 177.428 175.510 0.034 0.000 1.019 109 N CA 2.016 55.074 53.050 0.012 0.000 0.857 109 N CB -0.250 38.241 38.487 0.007 0.000 0.997 109 N HN 0.460 nan 8.380 nan 0.000 0.426 110 I N 0.380 120.974 120.570 0.039 0.000 2.333 110 I HA -0.138 4.032 4.170 0.000 0.000 0.246 110 I C 1.905 178.075 176.117 0.088 0.000 1.106 110 I CA 0.543 61.879 61.300 0.059 0.000 1.411 110 I CB -0.142 37.879 38.000 0.034 0.000 1.082 110 I HN -0.007 nan 8.210 nan 0.000 0.420 111 I N 0.922 121.530 120.570 0.064 0.000 2.208 111 I HA -0.321 3.849 4.170 0.000 0.000 0.245 111 I C 2.542 178.764 176.117 0.176 0.000 1.097 111 I CA 1.575 62.929 61.300 0.090 0.000 1.363 111 I CB -0.351 37.704 38.000 0.092 0.000 1.051 111 I HN 0.118 nan 8.210 nan 0.000 0.413 112 K N 0.521 121.010 120.400 0.149 0.000 2.032 112 K HA -0.160 4.160 4.320 0.000 0.000 0.209 112 K C 2.287 178.958 176.600 0.118 0.000 1.048 112 K CA 1.900 58.269 56.287 0.138 0.000 0.927 112 K CB -0.098 32.422 32.500 0.033 0.000 0.712 112 K HN 0.211 nan 8.250 nan 0.000 0.441 113 S N 0.661 116.423 115.700 0.103 0.000 2.378 113 S HA -0.206 4.264 4.470 0.000 0.000 0.221 113 S C 1.685 176.349 174.600 0.107 0.000 1.037 113 S CA 1.603 59.854 58.200 0.085 0.000 1.069 113 S CB -0.649 62.605 63.200 0.089 0.000 1.006 113 S HN 0.301 nan 8.310 nan 0.000 0.423 114 F N 1.616 121.567 119.950 0.001 0.000 2.184 114 F HA -0.121 4.406 4.527 0.000 0.000 0.301 114 F C 1.799 177.587 175.800 -0.020 0.000 1.076 114 F CA 1.091 59.085 58.000 -0.009 0.000 1.295 114 F CB -0.074 38.922 39.000 -0.007 0.000 1.026 114 F HN 0.135 nan 8.300 nan 0.000 0.494 115 L N 0.016 121.341 121.223 0.170 0.000 2.554 115 L HA 0.047 4.387 4.340 0.000 0.000 0.226 115 L C 0.404 177.251 176.870 -0.038 0.000 1.137 115 L CA 0.276 55.162 54.840 0.076 0.000 0.863 115 L CB -1.120 41.000 42.059 0.102 0.000 0.985 115 L HN 0.026 nan 8.230 nan 0.000 0.451 116 L N 1.409 122.599 121.223 -0.055 0.000 2.628 116 L HA -0.078 4.262 4.340 0.000 0.000 0.274 116 L C 0.668 177.450 176.870 -0.147 0.000 1.209 116 L CA 1.079 55.850 54.840 -0.115 0.000 0.930 116 L CB -0.167 41.843 42.059 -0.083 0.000 1.183 116 L HN 0.311 nan 8.230 nan 0.000 0.492 117 D N 1.229 121.494 120.400 -0.225 0.000 3.006 117 D HA -0.181 4.459 4.640 0.000 0.000 0.205 117 D C 0.041 176.332 176.300 -0.016 0.000 1.075 117 D CA 0.898 54.831 54.000 -0.110 0.000 1.000 117 D CB -0.714 40.079 40.800 -0.011 0.000 1.097 117 D HN 0.583 nan 8.370 nan 0.000 0.426 118 K N -0.008 120.335 120.400 -0.096 0.000 2.132 118 K HA 0.599 4.919 4.320 0.000 0.000 0.241 118 K C 0.137 176.744 176.600 0.012 0.000 1.000 118 K CA -0.325 55.948 56.287 -0.022 0.000 0.911 118 K CB 1.364 33.837 32.500 -0.046 0.000 1.093 118 K HN -0.188 nan 8.250 nan 0.000 0.460 119 T N 1.511 116.102 114.554 0.063 0.000 2.963 119 T HA 0.342 4.692 4.350 0.000 0.000 0.328 119 T C -0.434 174.275 174.700 0.014 0.000 1.048 119 T CA -0.582 61.581 62.100 0.106 0.000 1.033 119 T CB 0.055 69.024 68.868 0.169 0.000 1.010 119 T HN 0.330 nan 8.240 nan 0.000 0.469 120 I N 4.175 124.718 120.570 -0.045 0.000 2.483 120 I HA 0.102 4.272 4.170 0.000 0.000 0.291 120 I C 1.080 177.167 176.117 -0.050 0.000 1.112 120 I CA 0.099 61.340 61.300 -0.098 0.000 1.350 120 I CB 0.548 38.411 38.000 -0.228 0.000 1.419 120 I HN 0.646 nan 8.210 nan 0.000 0.523 121 D N 5.072 125.459 120.400 -0.022 0.000 2.277 121 D HA 0.088 4.728 4.640 0.000 0.000 0.209 121 D C 0.278 176.581 176.300 0.005 0.000 0.970 121 D CA 1.071 55.075 54.000 0.007 0.000 0.874 121 D CB 0.814 41.636 40.800 0.036 0.000 0.982 121 D HN 0.230 nan 8.370 nan 0.000 0.504 122 V N 1.507 121.417 119.914 -0.007 0.000 2.760 122 V HA 0.287 4.407 4.120 0.000 0.000 0.309 122 V C -0.879 175.193 176.094 -0.037 0.000 1.077 122 V CA -1.010 61.289 62.300 -0.003 0.000 0.910 122 V CB 2.863 34.708 31.823 0.037 0.000 1.008 122 V HN -0.084 nan 8.190 nan 0.000 0.424 123 L N 5.003 126.200 121.223 -0.043 0.000 2.277 123 L HA 0.610 4.950 4.340 0.000 0.000 0.284 123 L C -0.759 176.133 176.870 0.038 0.000 1.028 123 L CA -0.217 54.584 54.840 -0.065 0.000 0.835 123 L CB 1.020 42.974 42.059 -0.176 0.000 1.215 123 L HN 0.630 nan 8.230 nan 0.000 0.425 124 L N 6.025 127.277 121.223 0.048 0.000 2.334 124 L HA 0.270 4.610 4.340 0.000 0.000 0.286 124 L C -0.990 175.950 176.870 0.116 0.000 1.108 124 L CA 0.113 55.011 54.840 0.098 0.000 0.875 124 L CB -0.103 42.000 42.059 0.073 0.000 1.246 124 L HN 0.593 nan 8.230 nan 0.000 0.439 125 Y N 4.320 124.670 120.300 0.084 0.000 2.436 125 Y HA 0.474 5.024 4.550 0.000 0.000 0.343 125 Y C -0.465 175.492 175.900 0.095 0.000 1.008 125 Y CA -0.253 57.917 58.100 0.116 0.000 1.241 125 Y CB 0.669 39.262 38.460 0.221 0.000 1.153 125 Y HN 0.275 nan 8.280 nan 0.000 0.521 126 V N 6.777 126.564 119.914 -0.211 0.000 2.495 126 V HA 0.389 4.509 4.120 0.000 0.000 0.298 126 V C -0.430 175.593 176.094 -0.119 0.000 1.031 126 V CA -0.793 61.460 62.300 -0.078 0.000 0.871 126 V CB 1.578 33.363 31.823 -0.064 0.000 0.988 126 V HN 0.772 nan 8.190 nan 0.000 0.432 127 D N 2.229 122.634 120.400 0.008 0.000 2.592 127 D HA 0.461 5.101 4.640 0.000 0.000 0.263 127 D C -0.668 175.622 176.300 -0.018 0.000 1.132 127 D CA -0.834 53.164 54.000 -0.002 0.000 0.996 127 D CB 2.703 43.547 40.800 0.073 0.000 1.442 127 D HN 0.368 nan 8.370 nan 0.000 0.486 128 R N 1.055 121.511 120.500 -0.074 0.000 2.390 128 R HA 0.161 4.501 4.340 0.000 0.000 0.291 128 R C 1.105 177.344 176.300 -0.103 0.000 1.070 128 R CA -0.521 55.495 56.100 -0.140 0.000 1.014 128 R CB 1.293 31.395 30.300 -0.330 0.000 1.007 128 R HN 0.264 nan 8.270 nan 0.000 0.466 129 L N 2.675 123.852 121.223 -0.077 0.000 2.056 129 L HA -0.126 4.214 4.340 0.000 0.000 0.207 129 L C 0.807 177.668 176.870 -0.016 0.000 1.078 129 L CA 1.888 56.729 54.840 0.002 0.000 0.749 129 L CB -0.272 41.809 42.059 0.037 0.000 0.901 129 L HN 0.669 nan 8.230 nan 0.000 0.433 130 D N 0.117 120.315 120.400 -0.336 0.000 2.994 130 D HA 0.330 4.970 4.640 0.000 0.000 0.240 130 D C 0.035 175.956 176.300 -0.631 0.000 1.195 130 D CA 0.262 53.837 54.000 -0.708 0.000 0.957 130 D CB -0.184 39.814 40.800 -1.337 0.000 1.105 130 D HN 0.326 nan 8.370 nan 0.000 0.477 131 A N 0.296 122.917 122.820 -0.332 0.000 2.423 131 A HA 0.579 4.899 4.320 0.000 0.000 0.304 131 A C -0.904 176.593 177.584 -0.145 0.000 1.104 131 A CA -0.754 51.032 52.037 -0.418 0.000 0.757 131 A CB 1.190 20.055 19.000 -0.225 0.000 1.313 131 A HN 0.160 nan 8.150 nan 0.000 0.423 132 Y N -0.186 120.159 120.300 0.073 0.000 2.452 132 Y HA 0.283 4.833 4.550 0.000 0.000 0.262 132 Y C 1.103 177.029 175.900 0.042 0.000 1.089 132 Y CA -0.228 57.932 58.100 0.100 0.000 1.262 132 Y CB 0.253 38.773 38.460 0.099 0.000 1.236 132 Y HN 0.467 nan 8.280 nan 0.000 0.512 133 R N 0.081 120.665 120.500 0.140 0.000 2.797 133 R HA 0.754 5.094 4.340 0.000 0.000 0.251 133 R C -1.123 175.194 176.300 0.030 0.000 1.107 133 R CA -1.037 55.107 56.100 0.074 0.000 1.084 133 R CB 1.614 31.947 30.300 0.056 0.000 1.205 133 R HN -0.226 nan 8.270 nan 0.000 0.515 134 V N 1.667 121.589 119.914 0.014 0.000 2.671 134 V HA 0.157 4.277 4.120 0.000 0.000 0.292 134 V C -1.077 175.019 176.094 0.002 0.000 1.115 134 V CA -0.661 61.640 62.300 0.002 0.000 0.918 134 V CB 1.784 33.599 31.823 -0.014 0.000 1.036 134 V HN 0.971 nan 8.190 nan 0.000 0.445 135 D N 2.596 123.001 120.400 0.007 0.000 2.846 135 D HA 0.296 4.936 4.640 0.000 0.000 0.273 135 D C 0.828 177.134 176.300 0.010 0.000 1.145 135 D CA -0.600 53.404 54.000 0.006 0.000 1.091 135 D CB 0.677 41.481 40.800 0.007 0.000 1.364 135 D HN 0.135 nan 8.370 nan 0.000 0.613 136 N N -1.350 117.357 118.700 0.012 0.000 2.443 136 N HA -0.041 4.699 4.740 0.000 0.000 0.184 136 N C 1.403 176.933 175.510 0.033 0.000 1.037 136 N CA 0.925 53.987 53.050 0.019 0.000 0.896 136 N CB -0.176 38.324 38.487 0.021 0.000 0.959 136 N HN 0.437 nan 8.380 nan 0.000 0.442 137 L N -0.271 120.971 121.223 0.031 0.000 2.093 137 L HA -0.105 4.235 4.340 0.000 0.000 0.208 137 L C 1.531 178.440 176.870 0.066 0.000 1.085 137 L CA 0.928 55.793 54.840 0.042 0.000 0.755 137 L CB -0.445 41.628 42.059 0.023 0.000 0.904 137 L HN 0.226 nan 8.230 nan 0.000 0.435 138 D N 0.414 120.852 120.400 0.064 0.000 2.117 138 D HA -0.193 4.447 4.640 0.000 0.000 0.198 138 D C 2.068 178.426 176.300 0.097 0.000 0.982 138 D CA 1.108 55.170 54.000 0.103 0.000 0.828 138 D CB 0.036 40.880 40.800 0.074 0.000 0.967 138 D HN 0.260 nan 8.370 nan 0.000 0.464 139 K N 0.871 121.299 120.400 0.047 0.000 2.001 139 K HA -0.128 4.192 4.320 0.000 0.000 0.214 139 K C 2.413 179.052 176.600 0.064 0.000 1.050 139 K CA 0.817 57.121 56.287 0.027 0.000 0.934 139 K CB -0.211 32.295 32.500 0.011 0.000 0.718 139 K HN 0.074 nan 8.250 nan 0.000 0.443 140 L N 0.705 121.973 121.223 0.075 0.000 2.081 140 L HA -0.221 4.119 4.340 0.000 0.000 0.212 140 L C 2.404 179.348 176.870 0.124 0.000 1.080 140 L CA 1.049 55.942 54.840 0.089 0.000 0.754 140 L CB -0.514 41.597 42.059 0.087 0.000 0.893 140 L HN 0.113 nan 8.230 nan 0.000 0.433 141 V N 0.164 120.173 119.914 0.157 0.000 2.261 141 V HA -0.297 3.823 4.120 0.000 0.000 0.246 141 V C 2.805 179.092 176.094 0.321 0.000 1.047 141 V CA 1.844 64.278 62.300 0.224 0.000 1.015 141 V CB -0.944 31.037 31.823 0.263 0.000 0.642 141 V HN 0.496 nan 8.190 nan 0.000 0.446 142 A N -0.382 122.631 122.820 0.322 0.000 1.958 142 A HA -0.336 3.984 4.320 0.000 0.000 0.221 142 A C 2.346 180.124 177.584 0.322 0.000 1.178 142 A CA 2.533 54.766 52.037 0.327 0.000 0.642 142 A CB -0.545 18.439 19.000 -0.027 0.000 0.816 142 A HN 0.563 nan 8.150 nan 0.000 0.453 143 K N -0.604 119.907 120.400 0.185 0.000 2.001 143 K HA -0.022 4.298 4.320 0.000 0.000 0.208 143 K C 2.201 178.886 176.600 0.142 0.000 1.048 143 K CA 1.134 57.502 56.287 0.135 0.000 0.932 143 K CB -0.344 32.204 32.500 0.080 0.000 0.715 143 K HN 0.353 nan 8.250 nan 0.000 0.437 144 A N 1.175 124.074 122.820 0.132 0.000 1.972 144 A HA -0.108 4.212 4.320 0.000 0.000 0.219 144 A C 2.025 179.654 177.584 0.075 0.000 1.169 144 A CA 1.268 53.354 52.037 0.080 0.000 0.635 144 A CB -0.510 18.538 19.000 0.080 0.000 0.810 144 A HN 0.355 nan 8.150 nan 0.000 0.446 145 I N -0.728 119.969 120.570 0.212 0.000 2.233 145 I HA -0.180 3.990 4.170 0.000 0.000 0.243 145 I C 2.572 178.802 176.117 0.188 0.000 1.093 145 I CA 1.630 63.079 61.300 0.248 0.000 1.380 145 I CB -0.710 37.466 38.000 0.294 0.000 1.067 145 I HN 0.240 nan 8.210 nan 0.000 0.413 146 T N 0.104 114.852 114.554 0.324 0.000 2.674 146 T HA -0.191 4.159 4.350 0.000 0.000 0.265 146 T C 1.553 176.305 174.700 0.086 0.000 1.039 146 T CA 1.571 63.846 62.100 0.293 0.000 1.150 146 T CB -0.391 68.706 68.868 0.382 0.000 0.864 146 T HN 0.267 nan 8.240 nan 0.000 0.427 147 D N 1.033 121.454 120.400 0.036 0.000 2.172 147 D HA -0.080 4.560 4.640 0.000 0.000 0.196 147 D C 2.379 178.578 176.300 -0.169 0.000 0.999 147 D CA 1.264 55.237 54.000 -0.046 0.000 0.856 147 D CB -0.244 40.531 40.800 -0.041 0.000 0.934 147 D HN 0.328 nan 8.370 nan 0.000 0.453 148 S N -0.941 114.545 115.700 -0.357 0.000 2.421 148 S HA 0.034 4.504 4.470 0.000 0.000 0.224 148 S C 1.065 175.133 174.600 -0.887 0.000 1.035 148 S CA 0.344 58.076 58.200 -0.780 0.000 0.953 148 S CB 0.149 62.572 63.200 -1.295 0.000 0.810 148 S HN 0.194 nan 8.310 nan 0.000 0.497 149 F N 1.201 121.132 119.950 -0.032 0.000 2.772 149 F HA 0.429 4.956 4.527 0.000 0.000 0.316 149 F C 1.646 177.417 175.800 -0.049 0.000 1.114 149 F CA -1.019 56.945 58.000 -0.060 0.000 1.191 149 F CB -0.862 38.071 39.000 -0.111 0.000 1.065 149 F HN 0.137 nan 8.300 nan 0.000 0.534 150 G N 1.164 110.012 108.800 0.080 0.000 1.908 150 G HA2 -0.335 3.625 3.960 0.000 0.000 0.970 150 G HA3 -0.335 3.625 3.960 0.000 0.000 0.970 150 G C 1.494 176.473 174.900 0.133 0.000 1.140 150 G CA 0.763 45.931 45.100 0.113 0.000 1.253 150 G HN 0.285 nan 8.290 nan 0.000 0.663 151 K N -0.349 120.160 120.400 0.182 0.000 2.097 151 K HA -0.191 4.129 4.320 0.000 0.000 0.214 151 K C 2.680 179.419 176.600 0.231 0.000 1.052 151 K CA 2.307 58.752 56.287 0.263 0.000 0.932 151 K CB -0.988 31.613 32.500 0.169 0.000 0.716 151 K HN 0.490 nan 8.250 nan 0.000 0.455 152 G N 1.220 110.096 108.800 0.127 0.000 2.556 152 G HA2 -0.352 3.608 3.960 0.000 0.000 0.220 152 G HA3 -0.352 3.608 3.960 0.000 0.000 0.220 152 G C 1.477 176.398 174.900 0.035 0.000 1.156 152 G CA 1.293 46.443 45.100 0.084 0.000 0.766 152 G HN 0.465 nan 8.290 nan 0.000 0.583 153 I N -0.656 119.875 120.570 -0.065 0.000 2.236 153 I HA -0.223 3.948 4.170 0.000 0.000 0.249 153 I C 2.299 178.278 176.117 -0.230 0.000 1.102 153 I CA 1.506 62.666 61.300 -0.234 0.000 1.365 153 I CB -0.067 37.672 38.000 -0.436 0.000 1.051 153 I HN 0.429 nan 8.210 nan 0.000 0.420 154 W N 0.890 122.222 121.300 0.053 0.000 2.825 154 W HA -0.019 4.641 4.660 0.000 0.000 0.243 154 W C 1.962 178.496 176.519 0.025 0.000 1.293 154 W CA -0.086 57.278 57.345 0.031 0.000 1.403 154 W CB -0.628 28.838 29.460 0.011 0.000 1.134 154 W HN 0.171 nan 8.180 nan 0.000 0.666 155 N N 0.688 119.497 118.700 0.181 0.000 2.457 155 N HA -0.070 4.670 4.740 0.000 0.000 0.180 155 N C 1.207 176.768 175.510 0.085 0.000 1.050 155 N CA 0.904 54.026 53.050 0.119 0.000 0.906 155 N CB -0.107 38.432 38.487 0.087 0.000 0.968 155 N HN 0.104 nan 8.380 nan 0.000 0.445 156 K N 0.317 120.752 120.400 0.058 0.000 2.414 156 K HA 0.330 4.650 4.320 0.000 0.000 0.204 156 K C -0.184 176.439 176.600 0.038 0.000 1.026 156 K CA -0.271 56.036 56.287 0.033 0.000 1.108 156 K CB 0.935 33.432 32.500 -0.004 0.000 0.855 156 K HN 0.028 nan 8.250 nan 0.000 0.517 157 A N 1.011 123.885 122.820 0.090 0.000 2.312 157 A HA 0.742 5.062 4.320 0.000 0.000 0.326 157 A C -0.455 177.229 177.584 0.167 0.000 1.172 157 A CA -0.525 51.591 52.037 0.131 0.000 0.821 157 A CB 0.604 19.760 19.000 0.260 0.000 1.166 157 A HN 0.199 nan 8.150 nan 0.000 0.493 158 I N 2.248 122.922 120.570 0.173 0.000 2.447 158 I HA 0.270 4.440 4.170 0.000 0.000 0.287 158 I C -0.586 175.671 176.117 0.233 0.000 1.023 158 I CA -0.777 60.631 61.300 0.180 0.000 1.083 158 I CB 2.077 40.172 38.000 0.157 0.000 1.245 158 I HN 0.328 nan 8.210 nan 0.000 0.434 159 V N 5.501 125.551 119.914 0.227 0.000 2.530 159 V HA 0.563 4.683 4.120 0.000 0.000 0.282 159 V C 0.441 176.670 176.094 0.225 0.000 1.048 159 V CA -0.225 62.243 62.300 0.280 0.000 0.997 159 V CB 1.273 33.221 31.823 0.208 0.000 0.987 159 V HN 0.816 nan 8.190 nan 0.000 0.477 160 A N 6.434 129.379 122.820 0.209 0.000 2.335 160 A HA 0.785 5.105 4.320 0.000 0.000 0.304 160 A C -0.884 176.756 177.584 0.094 0.000 1.118 160 A CA -0.564 51.557 52.037 0.140 0.000 0.757 160 A CB 0.802 19.871 19.000 0.114 0.000 1.188 160 A HN 0.781 nan 8.150 nan 0.000 0.460 161 L N 3.509 124.772 121.223 0.067 0.000 2.265 161 L HA 0.405 4.745 4.340 0.000 0.000 0.289 161 L C 1.087 177.930 176.870 -0.044 0.000 1.033 161 L CA -0.535 54.325 54.840 0.032 0.000 0.814 161 L CB 1.407 43.509 42.059 0.072 0.000 1.203 161 L HN 0.936 nan 8.230 nan 0.000 0.423 162 T N -1.675 112.866 114.554 -0.023 0.000 2.771 162 T HA 0.200 4.550 4.350 0.000 0.000 0.290 162 T C 0.549 175.291 174.700 0.070 0.000 1.005 162 T CA -0.317 61.765 62.100 -0.030 0.000 0.944 162 T CB 0.323 69.220 68.868 0.049 0.000 1.147 162 T HN 0.736 nan 8.240 nan 0.000 0.534 163 H N -1.676 117.291 119.070 -0.173 0.000 2.741 163 H HA -0.146 4.410 4.556 0.000 0.000 0.305 163 H C 1.385 176.661 175.328 -0.087 0.000 1.169 163 H CA 0.498 56.463 56.048 -0.138 0.000 1.144 163 H CB -1.945 27.714 29.762 -0.171 0.000 1.397 163 H HN 0.854 nan 8.280 nan 0.000 0.409 164 A N -0.094 122.701 122.820 -0.041 0.000 2.019 164 A HA -0.171 4.150 4.320 0.000 0.000 0.219 164 A C 1.657 179.333 177.584 0.153 0.000 1.164 164 A CA 1.330 53.380 52.037 0.022 0.000 0.644 164 A CB -0.041 18.860 19.000 -0.165 0.000 0.805 164 A HN 0.427 nan 8.150 nan 0.000 0.449 165 Q N -0.518 119.321 119.800 0.066 0.000 2.613 165 Q HA 0.406 4.746 4.340 0.000 0.000 0.228 165 Q C -1.083 175.051 176.000 0.222 0.000 1.318 165 Q CA 0.166 56.016 55.803 0.077 0.000 0.907 165 Q CB -0.742 28.008 28.738 0.020 0.000 1.593 165 Q HN 0.417 nan 8.270 nan 0.000 0.559 166 F N 0.539 120.555 119.950 0.110 0.000 2.588 166 F HA 0.573 5.100 4.527 0.000 0.000 0.310 166 F C -1.013 174.867 175.800 0.132 0.000 1.082 166 F CA -1.160 56.904 58.000 0.106 0.000 0.929 166 F CB 1.677 40.739 39.000 0.103 0.000 1.254 166 F HN 0.112 nan 8.300 nan 0.000 0.455 167 S N 6.196 121.495 115.700 -0.669 0.000 2.423 167 S HA 0.472 4.942 4.470 0.000 0.000 0.317 167 S C -2.773 171.039 174.600 -1.313 0.000 1.065 167 S CA -1.275 56.522 58.200 -0.672 0.000 1.111 167 S CB 0.647 63.654 63.200 -0.322 0.000 0.968 167 S HN 0.359 nan 8.310 nan 0.000 0.474 168 P HA 0.149 nan 4.420 nan 0.000 0.268 168 P C -1.961 175.031 177.300 -0.513 0.000 1.208 168 P CA -0.977 61.548 63.100 -0.958 0.000 0.777 168 P CB -0.026 31.402 31.700 -0.454 0.000 0.875 169 P HA -0.015 nan 4.420 nan 0.000 0.199 169 P C 0.479 177.710 177.300 -0.115 0.000 1.059 169 P CA 0.635 63.637 63.100 -0.164 0.000 0.723 169 P CB -0.238 31.404 31.700 -0.095 0.000 0.680 170 D N -0.440 119.910 120.400 -0.082 0.000 2.207 170 D HA -0.176 4.464 4.640 0.000 0.000 0.262 170 D C 2.148 178.422 176.300 -0.044 0.000 1.356 170 D CA 2.310 56.277 54.000 -0.056 0.000 1.126 170 D CB -1.270 39.503 40.800 -0.046 0.000 1.921 170 D HN 0.311 nan 8.370 nan 0.000 0.634 171 G N -0.625 108.160 108.800 -0.025 0.000 2.403 171 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 171 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 171 G C 0.205 175.094 174.900 -0.018 0.000 1.154 171 G CA 0.132 45.221 45.100 -0.018 0.000 0.784 171 G HN 0.099 nan 8.290 nan 0.000 0.538 172 L N 2.564 123.782 121.223 -0.008 0.000 2.514 172 L HA 0.239 4.580 4.340 0.000 0.000 0.280 172 L C -1.631 175.256 176.870 0.029 0.000 1.223 172 L CA -1.114 53.745 54.840 0.031 0.000 0.864 172 L CB -0.122 41.991 42.059 0.090 0.000 1.118 172 L HN 0.043 nan 8.230 nan 0.000 0.494 173 P HA 0.025 nan 4.420 nan 0.000 0.276 173 P C 0.193 177.587 177.300 0.157 0.000 1.261 173 P CA -0.382 62.774 63.100 0.092 0.000 0.800 173 P CB 0.543 32.296 31.700 0.088 0.000 1.066 174 Y N 1.001 121.339 120.300 0.062 0.000 2.242 174 Y HA -0.204 4.346 4.550 0.000 0.000 0.291 174 Y C 1.480 177.517 175.900 0.228 0.000 1.137 174 Y CA 2.165 60.331 58.100 0.110 0.000 1.181 174 Y CB -0.483 38.005 38.460 0.046 0.000 0.989 174 Y HN 0.296 nan 8.280 nan 0.000 0.527 175 D N -0.743 119.822 120.400 0.274 0.000 2.183 175 D HA -0.115 4.525 4.640 0.000 0.000 0.205 175 D C 1.831 178.229 176.300 0.163 0.000 0.962 175 D CA 1.250 55.404 54.000 0.256 0.000 0.849 175 D CB -0.138 40.800 40.800 0.230 0.000 0.978 175 D HN 0.430 nan 8.370 nan 0.000 0.488 176 E N 0.054 120.335 120.200 0.135 0.000 2.051 176 E HA -0.180 4.170 4.350 0.000 0.000 0.192 176 E C 1.717 178.381 176.600 0.107 0.000 0.991 176 E CA 0.622 57.079 56.400 0.094 0.000 0.799 176 E CB -0.203 29.551 29.700 0.089 0.000 0.748 176 E HN 0.268 nan 8.360 nan 0.000 0.449 177 F N 1.226 121.191 119.950 0.025 0.000 2.095 177 F HA -0.249 4.278 4.527 0.000 0.000 0.298 177 F C 2.115 177.956 175.800 0.069 0.000 1.104 177 F CA 1.243 59.267 58.000 0.040 0.000 1.232 177 F CB -0.300 38.724 39.000 0.040 0.000 0.987 177 F HN -0.019 nan 8.300 nan 0.000 0.475 178 F N 0.722 120.598 119.950 -0.123 0.000 2.069 178 F HA -0.185 4.342 4.527 0.000 0.000 0.298 178 F C 2.842 178.525 175.800 -0.195 0.000 1.113 178 F CA 1.683 59.560 58.000 -0.205 0.000 1.214 178 F CB -1.481 37.418 39.000 -0.169 0.000 0.978 178 F HN 0.149 nan 8.300 nan 0.000 0.474 179 S N 0.129 115.689 115.700 -0.233 0.000 2.359 179 S HA -0.276 4.194 4.470 0.000 0.000 0.222 179 S C 2.234 176.671 174.600 -0.272 0.000 1.038 179 S CA 1.958 59.955 58.200 -0.337 0.000 1.051 179 S CB -0.552 62.545 63.200 -0.172 0.000 0.944 179 S HN 0.532 nan 8.310 nan 0.000 0.433 180 K N 0.238 120.512 120.400 -0.210 0.000 2.097 180 K HA -0.043 4.277 4.320 0.000 0.000 0.206 180 K C 2.631 179.077 176.600 -0.256 0.000 1.049 180 K CA 1.179 57.347 56.287 -0.198 0.000 0.933 180 K CB -0.216 32.197 32.500 -0.145 0.000 0.717 180 K HN 0.360 nan 8.250 nan 0.000 0.442 181 R N 0.694 120.961 120.500 -0.388 0.000 2.073 181 R HA -0.109 4.231 4.340 0.000 0.000 0.234 181 R C 2.281 178.463 176.300 -0.197 0.000 1.134 181 R CA 1.794 57.696 56.100 -0.331 0.000 0.952 181 R CB -0.040 29.988 30.300 -0.453 0.000 0.850 181 R HN 0.065 nan 8.270 nan 0.000 0.433 182 S N 0.886 116.454 115.700 -0.220 0.000 2.359 182 S HA -0.166 4.304 4.470 0.000 0.000 0.222 182 S C 1.669 176.167 174.600 -0.171 0.000 1.038 182 S CA 1.384 59.464 58.200 -0.201 0.000 1.051 182 S CB -0.315 62.661 63.200 -0.372 0.000 0.944 182 S HN 0.351 nan 8.310 nan 0.000 0.433 183 E N 1.350 121.438 120.200 -0.187 0.000 2.110 183 E HA -0.026 4.324 4.350 0.000 0.000 0.193 183 E C 2.312 178.839 176.600 -0.122 0.000 0.988 183 E CA 1.004 57.317 56.400 -0.146 0.000 0.804 183 E CB -0.644 28.974 29.700 -0.136 0.000 0.745 183 E HN 0.463 nan 8.360 nan 0.000 0.458 184 A N 1.363 124.111 122.820 -0.121 0.000 1.834 184 A HA -0.209 4.112 4.320 0.000 0.000 0.216 184 A C 2.282 179.811 177.584 -0.092 0.000 1.203 184 A CA 1.655 53.635 52.037 -0.096 0.000 0.621 184 A CB -0.987 17.958 19.000 -0.092 0.000 0.841 184 A HN 0.272 nan 8.150 nan 0.000 0.446 185 L N -0.142 121.028 121.223 -0.089 0.000 1.990 185 L HA -0.198 4.142 4.340 0.000 0.000 0.213 185 L C 2.492 179.284 176.870 -0.130 0.000 1.072 185 L CA 1.945 56.739 54.840 -0.077 0.000 0.755 185 L CB -0.670 41.367 42.059 -0.037 0.000 0.889 185 L HN 0.470 nan 8.230 nan 0.000 0.432 186 L N -1.241 119.898 121.223 -0.140 0.000 1.989 186 L HA -0.308 4.033 4.340 0.000 0.000 0.211 186 L C 2.599 179.361 176.870 -0.180 0.000 1.071 186 L CA 1.732 56.466 54.840 -0.177 0.000 0.749 186 L CB -0.657 41.315 42.059 -0.145 0.000 0.890 186 L HN 0.382 nan 8.230 nan 0.000 0.431 187 Q N -1.032 118.684 119.800 -0.139 0.000 2.376 187 Q HA -0.212 4.128 4.340 0.000 0.000 0.211 187 Q C 1.991 177.914 176.000 -0.127 0.000 0.986 187 Q CA 1.447 57.175 55.803 -0.124 0.000 0.886 187 Q CB 0.049 28.730 28.738 -0.096 0.000 0.927 187 Q HN 0.454 nan 8.270 nan 0.000 0.457 188 V N -1.949 117.885 119.914 -0.134 0.000 3.621 188 V HA -0.015 4.105 4.120 0.000 0.000 0.263 188 V C 1.614 177.590 176.094 -0.197 0.000 1.272 188 V CA 0.303 62.525 62.300 -0.129 0.000 1.080 188 V CB 0.489 32.266 31.823 -0.076 0.000 0.816 188 V HN 0.106 nan 8.190 nan 0.000 0.451 189 V N 1.291 121.035 119.914 -0.284 0.000 2.231 189 V HA -0.284 3.836 4.120 0.000 0.000 0.248 189 V C 2.700 178.461 176.094 -0.555 0.000 1.054 189 V CA 2.966 64.967 62.300 -0.497 0.000 1.015 189 V CB -0.878 30.579 31.823 -0.609 0.000 0.638 189 V HN 0.527 nan 8.190 nan 0.000 0.444 190 R N 0.035 120.275 120.500 -0.434 0.000 2.070 190 R HA -0.147 4.193 4.340 0.000 0.000 0.232 190 R C 2.641 178.775 176.300 -0.277 0.000 1.138 190 R CA 1.681 57.551 56.100 -0.383 0.000 0.936 190 R CB -0.848 29.297 30.300 -0.257 0.000 0.839 190 R HN 0.531 nan 8.270 nan 0.000 0.429 191 S N -0.061 115.523 115.700 -0.194 0.000 2.470 191 S HA -0.261 4.209 4.470 0.000 0.000 0.255 191 S C 2.126 176.654 174.600 -0.120 0.000 1.058 191 S CA 2.114 60.236 58.200 -0.131 0.000 1.310 191 S CB -1.101 62.039 63.200 -0.100 0.000 1.222 191 S HN 0.557 nan 8.310 nan 0.000 0.431 192 G N 0.755 109.489 108.800 -0.110 0.000 2.507 192 G HA2 -0.084 3.876 3.960 0.000 0.000 0.221 192 G HA3 -0.084 3.876 3.960 0.000 0.000 0.221 192 G C 1.616 176.483 174.900 -0.055 0.000 1.119 192 G CA 1.289 46.352 45.100 -0.062 0.000 0.751 192 G HN 0.948 nan 8.290 nan 0.000 0.574 193 A N -0.602 122.117 122.820 -0.168 0.000 2.167 193 A HA 0.410 4.730 4.320 0.000 0.000 0.214 193 A C 1.619 179.162 177.584 -0.069 0.000 1.151 193 A CA 1.271 53.221 52.037 -0.145 0.000 0.735 193 A CB -0.173 18.404 19.000 -0.705 0.000 0.802 193 A HN 0.753 nan 8.150 nan 0.000 0.467 194 S N -1.012 114.632 115.700 -0.093 0.000 3.697 194 S HA -0.096 4.374 4.470 0.000 0.000 0.388 194 S C -0.192 174.378 174.600 -0.050 0.000 0.941 194 S CA 0.851 59.020 58.200 -0.051 0.000 1.247 194 S CB -1.855 61.341 63.200 -0.006 0.000 0.904 194 S HN 0.950 nan 8.310 nan 0.000 0.518 195 L N -1.139 120.023 121.223 -0.101 0.000 2.183 195 L HA 0.940 5.280 4.340 0.000 0.000 0.253 195 L C 0.129 176.951 176.870 -0.080 0.000 1.048 195 L CA -1.121 53.675 54.840 -0.073 0.000 0.890 195 L CB 0.286 42.307 42.059 -0.064 0.000 1.476 195 L HN 0.314 nan 8.230 nan 0.000 0.455 196 K N -0.274 120.092 120.400 -0.057 0.000 1.966 196 K HA 0.674 4.994 4.320 0.000 0.000 0.252 196 K C -0.685 175.887 176.600 -0.046 0.000 1.033 196 K CA -0.725 55.535 56.287 -0.046 0.000 1.000 196 K CB 0.767 33.251 32.500 -0.027 0.000 1.778 196 K HN 0.263 nan 8.250 nan 0.000 0.750 197 K N 0.389 120.769 120.400 -0.034 0.000 3.022 197 K HA 0.347 4.667 4.320 0.000 0.000 0.178 197 K C -1.732 174.854 176.600 -0.024 0.000 1.089 197 K CA 0.629 56.896 56.287 -0.033 0.000 0.916 197 K CB 0.428 32.910 32.500 -0.031 0.000 1.159 197 K HN 0.733 nan 8.250 nan 0.000 0.592 203 D N 0.558 120.982 120.400 0.040 0.000 2.255 203 D HA 0.471 5.111 4.640 0.000 0.000 0.224 203 D C 0.808 177.115 176.300 0.013 0.000 0.997 203 D CA 1.298 55.317 54.000 0.032 0.000 0.906 203 D CB -0.017 40.813 40.800 0.049 0.000 1.047 203 D HN 0.522 nan 8.370 nan 0.000 0.458 204 I N 1.998 122.574 120.570 0.010 0.000 2.315 204 I HA 0.415 4.585 4.170 0.000 0.000 0.291 204 I C -2.576 173.570 176.117 0.049 0.000 1.006 204 I CA -2.529 58.798 61.300 0.044 0.000 1.265 204 I CB 1.280 39.307 38.000 0.045 0.000 1.387 204 I HN 0.017 nan 8.210 nan 0.000 0.475 205 P HA 0.339 nan 4.420 nan 0.000 0.281 205 P C -1.072 176.302 177.300 0.123 0.000 1.249 205 P CA -0.262 62.893 63.100 0.092 0.000 0.810 205 P CB 1.348 33.110 31.700 0.103 0.000 1.008 206 V N 0.116 120.115 119.914 0.141 0.000 2.555 206 V HA 0.754 4.874 4.120 0.000 0.000 0.302 206 V C -0.208 176.056 176.094 0.284 0.000 1.038 206 V CA -0.878 61.536 62.300 0.191 0.000 0.887 206 V CB 1.671 33.583 31.823 0.147 0.000 0.991 206 V HN 0.314 nan 8.190 nan 0.000 0.434 207 V N 4.082 124.157 119.914 0.268 0.000 2.962 207 V HA 0.579 4.699 4.120 0.000 0.000 0.313 207 V C -0.338 175.830 176.094 0.123 0.000 1.099 207 V CA -0.766 61.681 62.300 0.246 0.000 0.971 207 V CB 2.046 34.051 31.823 0.304 0.000 1.028 207 V HN 0.830 nan 8.190 nan 0.000 0.430 208 L N 3.494 124.713 121.223 -0.007 0.000 2.309 208 L HA 0.639 4.979 4.340 0.000 0.000 0.282 208 L C -0.773 175.902 176.870 -0.326 0.000 1.036 208 L CA -0.330 54.406 54.840 -0.173 0.000 0.806 208 L CB 1.583 43.467 42.059 -0.293 0.000 1.220 208 L HN 0.450 nan 8.230 nan 0.000 0.429 209 I N 2.411 122.652 120.570 -0.548 0.000 2.499 209 I HA 0.267 4.437 4.170 0.000 0.000 0.288 209 I C -0.797 174.718 176.117 -1.003 0.000 1.048 209 I CA -0.520 60.069 61.300 -1.185 0.000 1.062 209 I CB 2.370 39.943 38.000 -0.712 0.000 1.238 209 I HN 0.495 nan 8.210 nan 0.000 0.426 210 E N 4.743 124.135 120.200 -1.346 0.000 2.207 210 E HA 0.294 4.644 4.350 0.000 0.000 0.250 210 E C -0.221 176.258 176.600 -0.202 0.000 0.890 210 E CA -0.185 55.894 56.400 -0.535 0.000 0.749 210 E CB 0.671 30.214 29.700 -0.260 0.000 1.193 210 E HN 0.481 nan 8.360 nan 0.000 0.423 211 N N 1.389 119.979 118.700 -0.183 0.000 2.515 211 N HA -0.038 4.702 4.740 0.000 0.000 0.185 211 N C 0.093 175.615 175.510 0.020 0.000 1.109 211 N CA 0.366 53.414 53.050 -0.003 0.000 0.903 211 N CB 0.275 38.724 38.487 -0.064 0.000 0.969 211 N HN 0.447 nan 8.380 nan 0.000 0.450 212 S N -1.532 114.154 115.700 -0.024 0.000 2.693 212 S HA 0.436 4.906 4.470 0.000 0.000 0.276 212 S C 1.393 176.028 174.600 0.058 0.000 1.192 212 S CA -0.601 57.599 58.200 0.001 0.000 0.994 212 S CB 1.659 64.835 63.200 -0.040 0.000 1.012 212 S HN 0.105 nan 8.310 nan 0.000 0.550 213 G N 0.583 109.412 108.800 0.048 0.000 2.411 213 G HA2 -0.075 3.885 3.960 0.000 0.000 0.213 213 G HA3 -0.075 3.885 3.960 0.000 0.000 0.213 213 G C 1.413 176.341 174.900 0.046 0.000 1.166 213 G CA -0.054 45.081 45.100 0.058 0.000 0.802 213 G HN 0.786 nan 8.290 nan 0.000 0.533 214 R N -0.364 120.154 120.500 0.029 0.000 2.246 214 R HA -0.221 4.119 4.340 0.000 0.000 0.266 214 R C 1.255 177.572 176.300 0.028 0.000 1.163 214 R CA 0.716 56.829 56.100 0.022 0.000 0.992 214 R CB -2.008 28.300 30.300 0.014 0.000 0.895 214 R HN 0.320 nan 8.270 nan 0.000 0.465 215 C N 2.976 122.303 119.300 0.044 0.000 1.353 215 C HA -0.117 4.343 4.460 0.000 0.000 0.468 215 C C 0.666 175.682 174.990 0.044 0.000 1.448 215 C CA -0.057 58.998 59.018 0.062 0.000 1.697 215 C CB -1.680 26.134 27.740 0.124 0.000 3.088 215 C HN 0.448 nan 8.230 nan 0.000 0.567 216 N N 4.652 123.368 118.700 0.027 0.000 2.454 216 N HA 0.138 4.878 4.740 0.000 0.000 0.254 216 N C -0.165 175.358 175.510 0.020 0.000 1.228 216 N CA 0.281 53.337 53.050 0.011 0.000 0.900 216 N CB 0.650 39.131 38.487 -0.012 0.000 1.089 216 N HN 0.657 nan 8.380 nan 0.000 0.449 217 K N 0.974 121.379 120.400 0.009 0.000 2.303 217 K HA 0.266 4.586 4.320 0.000 0.000 0.233 217 K C -0.150 176.447 176.600 -0.006 0.000 1.046 217 K CA -0.773 55.516 56.287 0.003 0.000 0.895 217 K CB 0.936 33.436 32.500 0.001 0.000 1.220 217 K HN 0.614 nan 8.250 nan 0.000 0.470 218 N N -0.975 117.718 118.700 -0.011 0.000 2.867 218 N HA 0.112 4.852 4.740 0.000 0.000 0.326 218 N C 0.084 175.586 175.510 -0.013 0.000 1.355 218 N CA -0.340 52.702 53.050 -0.013 0.000 0.830 218 N CB -0.024 38.454 38.487 -0.015 0.000 1.152 218 N HN 0.284 nan 8.380 nan 0.000 0.569 219 D N -0.569 119.823 120.400 -0.013 0.000 2.097 219 D HA -0.079 4.561 4.640 0.000 0.000 0.197 219 D C 1.414 177.706 176.300 -0.014 0.000 0.984 219 D CA 1.548 55.541 54.000 -0.012 0.000 0.826 219 D CB -0.692 40.102 40.800 -0.011 0.000 0.973 219 D HN 0.525 nan 8.370 nan 0.000 0.460 220 S N 0.924 116.614 115.700 -0.018 0.000 2.595 220 S HA -0.105 4.365 4.470 0.000 0.000 0.235 220 S C -0.124 174.462 174.600 -0.024 0.000 0.974 220 S CA 0.782 58.969 58.200 -0.022 0.000 0.942 220 S CB -0.588 62.595 63.200 -0.029 0.000 0.766 220 S HN 0.313 nan 8.310 nan 0.000 0.536 221 D N 0.786 121.174 120.400 -0.020 0.000 2.702 221 D HA -0.224 4.416 4.640 0.000 0.000 0.233 221 D C -0.581 175.700 176.300 -0.033 0.000 1.164 221 D CA 0.713 54.701 54.000 -0.020 0.000 0.638 221 D CB -2.353 38.441 40.800 -0.010 0.000 1.041 221 D HN 0.545 nan 8.370 nan 0.000 0.422 222 E N 0.225 120.396 120.200 -0.048 0.000 2.289 222 E HA 0.174 4.524 4.350 0.000 0.000 0.278 222 E C 0.145 176.702 176.600 -0.071 0.000 1.032 222 E CA -0.697 55.651 56.400 -0.086 0.000 0.854 222 E CB 0.696 30.337 29.700 -0.098 0.000 1.046 222 E HN 0.199 nan 8.360 nan 0.000 0.409 223 K N 1.967 122.307 120.400 -0.101 0.000 2.367 223 K HA 0.021 4.341 4.320 0.000 0.000 0.275 223 K C -0.465 176.164 176.600 0.049 0.000 1.125 223 K CA 0.006 56.281 56.287 -0.020 0.000 1.133 223 K CB 0.312 32.799 32.500 -0.022 0.000 0.875 223 K HN 0.169 nan 8.250 nan 0.000 0.467 224 V N 5.794 125.745 119.914 0.062 0.000 2.481 224 V HA 0.293 4.413 4.120 0.000 0.000 0.286 224 V C -0.001 176.127 176.094 0.058 0.000 1.042 224 V CA -0.743 61.592 62.300 0.058 0.000 0.928 224 V CB 0.984 32.811 31.823 0.005 0.000 0.986 224 V HN 0.568 nan 8.190 nan 0.000 0.462 225 L N 7.155 128.400 121.223 0.037 0.000 2.469 225 L HA 0.385 4.725 4.340 0.000 0.000 0.253 225 L C -1.353 175.395 176.870 -0.202 0.000 1.143 225 L CA -1.502 53.295 54.840 -0.072 0.000 0.804 225 L CB 0.494 42.508 42.059 -0.074 0.000 1.214 225 L HN 0.454 nan 8.230 nan 0.000 0.476 226 P HA -0.115 nan 4.420 nan 0.000 0.218 226 P C 0.621 177.678 177.300 -0.406 0.000 1.149 226 P CA 0.948 63.730 63.100 -0.530 0.000 0.817 226 P CB -0.100 31.011 31.700 -0.981 0.000 0.785 227 N N -0.594 117.879 118.700 -0.380 0.000 2.575 227 N HA 0.002 4.742 4.740 0.000 0.000 0.192 227 N C 1.307 176.799 175.510 -0.029 0.000 1.200 227 N CA 1.111 54.114 53.050 -0.079 0.000 0.897 227 N CB -1.114 37.430 38.487 0.096 0.000 0.990 227 N HN 0.221 nan 8.380 nan 0.000 0.449 228 G N -0.273 108.494 108.800 -0.057 0.000 2.268 228 G HA2 -0.267 3.693 3.960 0.000 0.000 0.240 228 G HA3 -0.267 3.693 3.960 0.000 0.000 0.240 228 G C -0.002 174.898 174.900 -0.000 0.000 1.010 228 G CA 0.147 45.235 45.100 -0.020 0.000 0.618 228 G HN 0.393 nan 8.290 nan 0.000 0.516 229 I N 2.214 122.786 120.570 0.002 0.000 2.529 229 I HA 0.421 4.591 4.170 0.000 0.000 0.284 229 I C 1.235 177.381 176.117 0.049 0.000 1.082 229 I CA 0.138 61.449 61.300 0.019 0.000 1.406 229 I CB 1.364 39.340 38.000 -0.040 0.000 1.405 229 I HN 0.345 nan 8.210 nan 0.000 0.548 230 A N 8.653 131.500 122.820 0.045 0.000 2.544 230 A HA 0.040 4.360 4.320 0.000 0.000 0.301 230 A C 1.010 178.615 177.584 0.035 0.000 1.368 230 A CA -0.552 51.488 52.037 0.005 0.000 1.045 230 A CB -0.294 18.678 19.000 -0.046 0.000 1.129 230 A HN 1.011 nan 8.150 nan 0.000 0.540 231 W N 3.543 124.822 121.300 -0.034 0.000 2.418 231 W HA -0.119 4.541 4.660 0.000 0.000 0.292 231 W C 0.757 177.276 176.519 -0.001 0.000 1.213 231 W CA 0.898 58.232 57.345 -0.019 0.000 1.283 231 W CB -0.545 28.886 29.460 -0.048 0.000 1.119 231 W HN 0.541 nan 8.180 nan 0.000 0.542 232 I N 2.253 122.244 120.570 -0.964 0.000 2.142 232 I HA -0.220 3.950 4.170 0.000 0.000 0.240 232 I C -0.204 175.666 176.117 -0.412 0.000 1.078 232 I CA 1.559 62.277 61.300 -0.969 0.000 1.343 232 I CB -2.074 35.160 38.000 -1.277 0.000 1.046 232 I HN -0.179 nan 8.210 nan 0.000 0.405 233 P HA -0.222 nan 4.420 nan 0.000 0.215 233 P C 1.469 178.742 177.300 -0.045 0.000 1.153 233 P CA 1.826 64.823 63.100 -0.171 0.000 0.853 233 P CB -0.228 31.393 31.700 -0.130 0.000 0.788 234 H N -0.865 118.176 119.070 -0.049 0.000 2.389 234 H HA -0.090 4.466 4.556 0.000 0.000 0.299 234 H C 1.909 177.281 175.328 0.074 0.000 1.081 234 H CA 0.981 57.050 56.048 0.036 0.000 1.345 234 H CB -0.602 29.214 29.762 0.090 0.000 1.393 234 H HN -0.128 nan 8.280 nan 0.000 0.520 235 L N 0.150 121.544 121.223 0.286 0.000 1.970 235 L HA -0.160 4.181 4.340 0.000 0.000 0.212 235 L C 2.317 179.249 176.870 0.103 0.000 1.071 235 L CA 1.604 56.596 54.840 0.254 0.000 0.751 235 L CB -1.116 41.138 42.059 0.325 0.000 0.889 235 L HN 0.268 nan 8.230 nan 0.000 0.432 236 V N 0.026 119.960 119.914 0.034 0.000 2.282 236 V HA -0.390 3.730 4.120 0.000 0.000 0.249 236 V C 2.688 178.768 176.094 -0.024 0.000 1.057 236 V CA 2.204 64.508 62.300 0.008 0.000 1.032 236 V CB -0.775 31.025 31.823 -0.039 0.000 0.645 236 V HN 0.767 nan 8.190 nan 0.000 0.447 237 Q N -0.343 119.418 119.800 -0.065 0.000 2.061 237 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 237 Q C 2.168 178.113 176.000 -0.091 0.000 0.984 237 Q CA 2.643 58.390 55.803 -0.094 0.000 0.846 237 Q CB -0.387 28.268 28.738 -0.137 0.000 0.902 237 Q HN 0.607 nan 8.270 nan 0.000 0.421 238 T N 1.160 115.643 114.554 -0.118 0.000 2.788 238 T HA -0.122 4.228 4.350 0.000 0.000 0.268 238 T C 1.754 176.460 174.700 0.010 0.000 1.044 238 T CA 1.347 63.411 62.100 -0.060 0.000 1.139 238 T CB -0.211 68.636 68.868 -0.034 0.000 0.867 238 T HN 0.286 nan 8.240 nan 0.000 0.454 239 I N 1.691 122.279 120.570 0.030 0.000 2.163 239 I HA -0.247 3.923 4.170 0.000 0.000 0.243 239 I C 2.938 179.075 176.117 0.033 0.000 1.085 239 I CA 1.741 63.071 61.300 0.050 0.000 1.347 239 I CB -0.593 37.449 38.000 0.071 0.000 1.044 239 I HN 0.427 nan 8.210 nan 0.000 0.408 240 T N -1.856 112.701 114.554 0.005 0.000 2.701 240 T HA -0.193 4.157 4.350 0.000 0.000 0.263 240 T C 1.674 176.379 174.700 0.007 0.000 1.040 240 T CA 1.358 63.457 62.100 -0.002 0.000 1.147 240 T CB -0.664 68.183 68.868 -0.036 0.000 0.865 240 T HN 0.367 nan 8.240 nan 0.000 0.426 241 E N 0.735 120.933 120.200 -0.003 0.000 2.171 241 E HA -0.091 4.259 4.350 0.000 0.000 0.197 241 E C 2.301 178.913 176.600 0.020 0.000 0.997 241 E CA 1.096 57.498 56.400 0.003 0.000 0.810 241 E CB -0.375 29.320 29.700 -0.008 0.000 0.738 241 E HN 0.353 nan 8.360 nan 0.000 0.467 242 V N 0.912 120.844 119.914 0.030 0.000 2.358 242 V HA -0.231 3.889 4.120 0.000 0.000 0.246 242 V C 2.229 178.348 176.094 0.042 0.000 1.047 242 V CA 1.753 64.078 62.300 0.041 0.000 1.035 242 V CB -0.512 31.342 31.823 0.052 0.000 0.658 242 V HN 0.343 nan 8.190 nan 0.000 0.452 243 A N -0.638 122.208 122.820 0.045 0.000 2.015 243 A HA -0.051 4.269 4.320 0.000 0.000 0.219 243 A C 2.015 179.626 177.584 0.045 0.000 1.163 243 A CA 1.318 53.386 52.037 0.052 0.000 0.646 243 A CB -0.359 18.685 19.000 0.073 0.000 0.806 243 A HN 0.522 nan 8.150 nan 0.000 0.448 244 L N 0.405 121.649 121.223 0.035 0.000 2.607 244 L HA 0.060 4.400 4.340 0.000 0.000 0.228 244 L C 0.421 177.307 176.870 0.026 0.000 1.123 244 L CA -0.319 54.538 54.840 0.029 0.000 0.890 244 L CB -0.684 41.387 42.059 0.021 0.000 1.103 244 L HN 0.517 nan 8.230 nan 0.000 0.468 245 N N -0.056 118.661 118.700 0.029 0.000 2.399 245 N HA -0.053 4.687 4.740 0.000 0.000 0.250 245 N C 0.256 175.784 175.510 0.028 0.000 1.272 245 N CA -0.387 52.679 53.050 0.028 0.000 0.928 245 N CB 0.487 38.993 38.487 0.032 0.000 1.158 245 N HN -0.255 nan 8.380 nan 0.000 0.463 246 K N -0.231 120.185 120.400 0.027 0.000 3.277 246 K HA 0.170 4.490 4.320 0.000 0.000 0.280 246 K C -0.886 175.732 176.600 0.029 0.000 1.182 246 K CA -0.342 55.960 56.287 0.025 0.000 1.219 246 K CB -1.114 31.399 32.500 0.022 0.000 1.373 246 K HN 0.677 nan 8.250 nan 0.000 0.392 247 S N -1.397 114.323 115.700 0.033 0.000 2.634 247 S HA 0.541 5.012 4.470 0.000 0.000 0.296 247 S C -0.502 174.119 174.600 0.034 0.000 1.104 247 S CA -1.148 57.074 58.200 0.036 0.000 0.920 247 S CB 1.769 64.995 63.200 0.044 0.000 1.111 247 S HN 0.103 nan 8.310 nan 0.000 0.493 248 E N 0.845 121.066 120.200 0.036 0.000 2.267 248 E HA 0.585 4.935 4.350 0.000 0.000 0.258 248 E C -0.526 176.096 176.600 0.037 0.000 1.074 248 E CA -0.655 55.767 56.400 0.035 0.000 0.915 248 E CB 1.378 31.100 29.700 0.037 0.000 1.186 248 E HN 0.636 nan 8.360 nan 0.000 0.439 249 S N 0.447 116.171 115.700 0.040 0.000 2.549 249 S HA 0.412 4.882 4.470 0.000 0.000 0.297 249 S C 0.034 174.667 174.600 0.056 0.000 1.115 249 S CA -0.698 57.525 58.200 0.037 0.000 1.059 249 S CB 0.646 63.869 63.200 0.039 0.000 1.046 249 S HN 0.237 nan 8.310 nan 0.000 0.506 250 I N 3.064 123.653 120.570 0.031 0.000 2.329 250 I HA 0.162 4.332 4.170 0.000 0.000 0.295 250 I C -0.170 176.000 176.117 0.090 0.000 1.109 250 I CA -0.242 61.088 61.300 0.051 0.000 1.297 250 I CB -0.819 37.182 38.000 0.002 0.000 1.433 250 I HN 0.526 nan 8.210 nan 0.000 0.509 251 F N 7.914 127.863 119.950 -0.001 0.000 2.487 251 F HA 0.233 4.760 4.527 0.000 0.000 0.364 251 F C 0.316 176.131 175.800 0.025 0.000 1.126 251 F CA -0.368 57.633 58.000 0.002 0.000 1.135 251 F CB 0.284 39.286 39.000 0.002 0.000 1.127 251 F HN 0.117 nan 8.300 nan 0.000 0.559 252 V N 6.904 126.550 119.914 -0.447 0.000 2.446 252 V HA 0.055 4.175 4.120 0.000 0.000 0.276 252 V C 0.042 175.701 176.094 -0.724 0.000 1.030 252 V CA 0.291 62.358 62.300 -0.389 0.000 1.033 252 V CB 0.363 32.084 31.823 -0.170 0.000 0.993 252 V HN 0.633 nan 8.190 nan 0.000 0.477 253 D N 2.850 123.001 120.400 -0.414 0.000 2.450 253 D HA 0.272 4.913 4.640 0.000 0.000 0.238 253 D C 0.978 177.209 176.300 -0.115 0.000 1.020 253 D CA -0.766 53.071 54.000 -0.271 0.000 1.010 253 D CB 1.578 42.327 40.800 -0.085 0.000 1.342 253 D HN 0.436 nan 8.370 nan 0.000 0.530 254 K N 1.089 121.449 120.400 -0.067 0.000 2.052 254 K HA -0.323 3.997 4.320 0.000 0.000 0.215 254 K C 1.245 177.830 176.600 -0.025 0.000 1.053 254 K CA 1.776 58.043 56.287 -0.035 0.000 0.934 254 K CB -0.151 32.340 32.500 -0.015 0.000 0.717 254 K HN 0.231 nan 8.250 nan 0.000 0.450 255 N N 0.922 119.617 118.700 -0.008 0.000 2.149 255 N HA -0.137 4.603 4.740 0.000 0.000 0.188 255 N C 1.920 177.430 175.510 -0.001 0.000 1.019 255 N CA 1.147 54.200 53.050 0.005 0.000 0.857 255 N CB -0.228 38.277 38.487 0.029 0.000 0.997 255 N HN 0.302 nan 8.380 nan 0.000 0.426 256 L N 0.755 121.974 121.223 -0.006 0.000 1.961 256 L HA -0.152 4.188 4.340 0.000 0.000 0.210 256 L C 2.290 179.134 176.870 -0.043 0.000 1.072 256 L CA 1.449 56.286 54.840 -0.005 0.000 0.749 256 L CB -0.523 41.550 42.059 0.022 0.000 0.889 256 L HN 0.269 nan 8.230 nan 0.000 0.432 257 I N -2.837 117.700 120.570 -0.055 0.000 2.286 257 I HA -0.154 4.016 4.170 0.000 0.000 0.248 257 I C 0.900 176.971 176.117 -0.077 0.000 1.115 257 I CA 0.895 62.141 61.300 -0.091 0.000 1.392 257 I CB -0.514 37.445 38.000 -0.068 0.000 1.065 257 I HN 0.178 nan 8.210 nan 0.000 0.418 258 D N 0.000 120.371 120.400 -0.048 0.000 6.856 258 D HA 0.000 4.640 4.640 0.000 0.000 0.175 258 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 258 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 258 D HN 0.000 nan 8.370 nan 0.000 0.683