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 1r2f_1_B DATA FIRST_RESID 6 DATA SEQUENCE ISAINWNKIQ DDKDLEVWNR LTSNFWLPEK VPLSNDIPAW QTLSAAEQQL DATA SEQUENCE TIRVFTGLTL LDTIQNIAGA PSLMADAITP HEEAVLSNIS FMEAVHARSY DATA SEQUENCE SSIFSTLCQT KEVDAAYAWS EENPPLQRKA QIILAHYVSD EPLKKKIASV DATA SEQUENCE FLESFLFYSG FWLPMYFSSR GKLTNTADLI RLIIRDEAVH GYYIGYKYQI DATA SEQUENCE ALQKLSAIER EELKLFALDL LMELYDNEIR YTEALYAETG WVNDVKAFLC DATA SEQUENCE YNANKALMNL GYEALFPPEM ADVNPAILAA L 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.096 176.117 -0.035 0.000 1.063 6 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 6 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 7 S N 2.822 118.494 115.700 -0.047 0.000 2.638 7 S HA 0.771 5.241 4.470 -0.001 0.000 0.298 7 S C 0.049 174.615 174.600 -0.056 0.000 1.111 7 S CA -0.630 57.542 58.200 -0.046 0.000 1.027 7 S CB 1.968 65.138 63.200 -0.051 0.000 1.064 7 S HN 0.705 nan 8.310 nan 0.000 0.525 8 A N 1.819 124.613 122.820 -0.044 0.000 2.488 8 A HA 0.365 4.685 4.320 -0.001 0.000 0.249 8 A C 0.156 177.698 177.584 -0.070 0.000 1.083 8 A CA -0.257 51.755 52.037 -0.041 0.000 0.768 8 A CB -0.354 18.634 19.000 -0.020 0.000 1.017 8 A HN 0.852 nan 8.150 nan 0.000 0.496 9 I N 2.242 122.755 120.570 -0.094 0.000 2.754 9 I HA 0.047 4.216 4.170 -0.001 0.000 0.285 9 I C 0.065 176.115 176.117 -0.111 0.000 1.166 9 I CA 0.055 61.236 61.300 -0.199 0.000 1.417 9 I CB 0.453 38.285 38.000 -0.279 0.000 1.382 9 I HN 0.722 nan 8.210 nan 0.000 0.588 10 N N 6.641 125.244 118.700 -0.161 0.000 2.531 10 N HA 0.146 4.886 4.740 -0.001 0.000 0.268 10 N C -0.588 174.964 175.510 0.070 0.000 1.023 10 N CA -0.503 52.549 53.050 0.002 0.000 0.896 10 N CB 0.690 39.181 38.487 0.007 0.000 1.233 10 N HN 0.593 nan 8.380 nan 0.000 0.512 11 W N 1.819 123.164 121.300 0.076 0.000 3.077 11 W HA 0.251 4.910 4.660 -0.001 0.000 0.245 11 W C 0.996 177.518 176.519 0.006 0.000 1.316 11 W CA -0.231 57.162 57.345 0.080 0.000 1.537 11 W CB 0.221 29.661 29.460 -0.034 0.000 1.131 11 W HN 0.446 nan 8.180 nan 0.000 0.695 12 N N 0.391 119.187 118.700 0.161 0.000 2.235 12 N HA 0.062 4.801 4.740 -0.001 0.000 0.209 12 N C 0.029 175.558 175.510 0.032 0.000 1.122 12 N CA 0.353 53.455 53.050 0.087 0.000 0.845 12 N CB 0.228 38.761 38.487 0.076 0.000 1.004 12 N HN 0.194 nan 8.380 nan 0.000 0.499 13 K N 1.173 121.578 120.400 0.007 0.000 3.146 13 K HA 0.277 4.597 4.320 -0.001 0.000 0.168 13 K C -0.543 175.986 176.600 -0.119 0.000 1.075 13 K CA -0.424 55.846 56.287 -0.028 0.000 0.843 13 K CB 1.152 33.653 32.500 0.000 0.000 1.002 13 K HN -0.109 nan 8.250 nan 0.000 0.597 14 I N 2.122 122.553 120.570 -0.231 0.000 2.710 14 I HA -0.079 4.090 4.170 -0.001 0.000 0.286 14 I C 1.386 177.359 176.117 -0.240 0.000 1.181 14 I CA 0.823 61.847 61.300 -0.460 0.000 1.430 14 I CB 0.680 38.498 38.000 -0.305 0.000 1.367 14 I HN 0.484 nan 8.210 nan 0.000 0.577 15 Q N 2.448 122.111 119.800 -0.227 0.000 2.396 15 Q HA 0.066 4.405 4.340 -0.001 0.000 0.209 15 Q C -0.245 175.732 176.000 -0.037 0.000 0.906 15 Q CA 0.470 56.228 55.803 -0.075 0.000 0.927 15 Q CB 0.691 29.419 28.738 -0.017 0.000 1.069 15 Q HN 0.572 nan 8.270 nan 0.000 0.523 16 D N -0.185 120.188 120.400 -0.045 0.000 2.613 16 D HA 0.050 4.690 4.640 -0.001 0.000 0.230 16 D C -0.418 175.899 176.300 0.028 0.000 1.365 16 D CA -0.227 53.795 54.000 0.038 0.000 0.976 16 D CB 1.202 42.072 40.800 0.117 0.000 1.415 16 D HN -0.175 nan 8.370 nan 0.000 0.589 17 D N 2.343 122.763 120.400 0.033 0.000 2.190 17 D HA -0.197 4.443 4.640 -0.001 0.000 0.200 17 D C 1.513 177.852 176.300 0.066 0.000 0.992 17 D CA 0.892 54.913 54.000 0.036 0.000 0.854 17 D CB 0.305 41.129 40.800 0.041 0.000 0.936 17 D HN 0.484 nan 8.370 nan 0.000 0.462 18 K N 0.518 120.961 120.400 0.072 0.000 2.280 18 K HA -0.140 4.179 4.320 -0.001 0.000 0.202 18 K C 1.271 177.967 176.600 0.159 0.000 1.047 18 K CA 0.983 57.299 56.287 0.049 0.000 0.942 18 K CB 0.242 32.618 32.500 -0.206 0.000 0.739 18 K HN -0.056 nan 8.250 nan 0.000 0.457 19 D N 0.708 121.229 120.400 0.202 0.000 2.117 19 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 19 D C 1.769 178.220 176.300 0.251 0.000 0.987 19 D CA 0.810 54.960 54.000 0.250 0.000 0.829 19 D CB -0.072 40.834 40.800 0.177 0.000 0.961 19 D HN 0.157 nan 8.370 nan 0.000 0.460 20 L N 1.342 122.689 121.223 0.206 0.000 2.072 20 L HA -0.089 4.251 4.340 -0.001 0.000 0.205 20 L C 1.935 178.975 176.870 0.284 0.000 1.079 20 L CA 1.637 56.667 54.840 0.316 0.000 0.752 20 L CB -0.450 41.733 42.059 0.206 0.000 0.906 20 L HN -0.060 nan 8.230 nan 0.000 0.436 21 E N -0.896 119.409 120.200 0.175 0.000 2.038 21 E HA -0.233 4.117 4.350 -0.001 0.000 0.195 21 E C 2.106 178.780 176.600 0.124 0.000 1.000 21 E CA 1.907 58.385 56.400 0.131 0.000 0.803 21 E CB -0.318 29.438 29.700 0.094 0.000 0.750 21 E HN 0.388 nan 8.360 nan 0.000 0.448 22 V N 1.271 121.240 119.914 0.091 0.000 2.407 22 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 22 V C 1.949 178.076 176.094 0.056 0.000 1.055 22 V CA 1.537 63.837 62.300 -0.001 0.000 1.049 22 V CB -0.696 30.931 31.823 -0.327 0.000 0.662 22 V HN 0.538 nan 8.190 nan 0.000 0.455 23 W N 1.530 122.834 121.300 0.005 0.000 2.358 23 W HA -0.187 4.473 4.660 -0.000 0.000 0.303 23 W C 2.156 178.694 176.519 0.032 0.000 1.208 23 W CA 1.868 59.252 57.345 0.066 0.000 1.274 23 W CB -0.434 29.161 29.460 0.225 0.000 1.138 23 W HN 0.336 nan 8.180 nan 0.000 0.515 24 N N 0.571 119.361 118.700 0.150 0.000 2.188 24 N HA -0.143 4.597 4.740 -0.001 0.000 0.184 24 N C 1.841 177.320 175.510 -0.051 0.000 1.018 24 N CA 1.095 54.155 53.050 0.016 0.000 0.858 24 N CB -0.584 37.975 38.487 0.120 0.000 0.989 24 N HN 0.099 nan 8.380 nan 0.000 0.426 25 R N 1.097 121.594 120.500 -0.005 0.000 2.070 25 R HA 0.040 4.380 4.340 -0.001 0.000 0.233 25 R C 2.332 178.624 176.300 -0.012 0.000 1.137 25 R CA 0.669 56.771 56.100 0.002 0.000 0.945 25 R CB -0.955 29.364 30.300 0.031 0.000 0.845 25 R HN 0.285 nan 8.270 nan 0.000 0.430 26 L N 0.463 121.667 121.223 -0.031 0.000 2.083 26 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 26 L C 2.522 179.349 176.870 -0.072 0.000 1.083 26 L CA 1.888 56.723 54.840 -0.008 0.000 0.752 26 L CB -0.929 41.142 42.059 0.018 0.000 0.899 26 L HN 0.349 nan 8.230 nan 0.000 0.433 27 T N -4.659 109.731 114.554 -0.274 0.000 2.857 27 T HA -0.081 4.269 4.350 -0.001 0.000 0.266 27 T C 2.011 176.650 174.700 -0.100 0.000 1.048 27 T CA 1.176 63.091 62.100 -0.310 0.000 1.139 27 T CB -0.253 68.195 68.868 -0.700 0.000 0.874 27 T HN 0.129 nan 8.240 nan 0.000 0.455 28 S N 2.359 118.013 115.700 -0.078 0.000 2.399 28 S HA -0.026 4.444 4.470 -0.001 0.000 0.231 28 S C 1.671 176.314 174.600 0.071 0.000 1.022 28 S CA 1.016 59.215 58.200 -0.001 0.000 0.983 28 S CB -0.564 62.633 63.200 -0.005 0.000 0.803 28 S HN 0.690 nan 8.310 nan 0.000 0.480 29 N N 0.429 119.182 118.700 0.089 0.000 2.362 29 N HA 0.145 4.884 4.740 -0.001 0.000 0.204 29 N C -0.123 175.555 175.510 0.280 0.000 1.166 29 N CA -0.321 52.819 53.050 0.150 0.000 0.831 29 N CB 0.004 38.565 38.487 0.123 0.000 1.008 29 N HN 0.280 nan 8.380 nan 0.000 0.472 30 F N 3.046 123.048 119.950 0.087 0.000 2.595 30 F HA 0.009 4.536 4.527 -0.000 0.000 0.359 30 F C 0.167 176.072 175.800 0.176 0.000 1.147 30 F CA -0.058 57.975 58.000 0.056 0.000 1.341 30 F CB 0.330 39.334 39.000 0.006 0.000 1.104 30 F HN 0.093 nan 8.300 nan 0.000 0.603 31 W N 5.621 126.273 121.300 -1.080 0.000 3.057 31 W HA 0.611 5.271 4.660 -0.000 0.000 0.328 31 W C -2.759 173.244 176.519 -0.859 0.000 1.232 31 W CA -1.475 55.385 57.345 -0.807 0.000 1.187 31 W CB 0.592 29.822 29.460 -0.383 0.000 1.417 31 W HN 0.586 nan 8.180 nan 0.000 0.569 32 L N 2.106 123.154 121.223 -0.291 0.000 2.409 32 L HA 0.369 4.708 4.340 -0.001 0.000 0.262 32 L C -1.160 175.769 176.870 0.097 0.000 0.992 32 L CA -2.078 52.592 54.840 -0.283 0.000 0.817 32 L CB 3.196 45.134 42.059 -0.201 0.000 1.350 32 L HN 0.076 nan 8.230 nan 0.000 0.411 33 P HA -0.194 nan 4.420 nan 0.000 0.216 33 P C 0.676 177.984 177.300 0.014 0.000 1.150 33 P CA 1.384 64.538 63.100 0.091 0.000 0.837 33 P CB 0.268 31.961 31.700 -0.012 0.000 0.786 34 E N 0.847 121.044 120.200 -0.006 0.000 2.219 34 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 34 E C 1.815 178.413 176.600 -0.004 0.000 0.998 34 E CA 1.032 57.427 56.400 -0.008 0.000 0.818 34 E CB -0.749 28.950 29.700 -0.002 0.000 0.741 34 E HN 0.427 nan 8.360 nan 0.000 0.477 35 K N 1.028 121.434 120.400 0.009 0.000 2.487 35 K HA 0.063 4.383 4.320 -0.001 0.000 0.192 35 K C -0.270 176.313 176.600 -0.027 0.000 1.027 35 K CA 0.065 56.353 56.287 0.003 0.000 1.054 35 K CB 0.445 32.959 32.500 0.023 0.000 0.824 35 K HN -0.133 nan 8.250 nan 0.000 0.510 36 V N 2.640 122.530 119.914 -0.040 0.000 2.384 36 V HA 0.224 4.343 4.120 -0.001 0.000 0.287 36 V C -2.293 173.762 176.094 -0.065 0.000 1.020 36 V CA -1.927 60.326 62.300 -0.078 0.000 0.850 36 V CB 1.499 33.249 31.823 -0.123 0.000 0.987 36 V HN 0.079 nan 8.190 nan 0.000 0.436 37 P HA 0.119 nan 4.420 nan 0.000 0.238 37 P C 1.148 178.419 177.300 -0.049 0.000 1.649 37 P CA 0.305 63.376 63.100 -0.048 0.000 0.960 37 P CB -0.122 31.551 31.700 -0.046 0.000 1.911 38 L N -0.190 120.999 121.223 -0.055 0.000 2.127 38 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 38 L C 2.425 179.272 176.870 -0.039 0.000 1.089 38 L CA 1.955 56.762 54.840 -0.055 0.000 0.757 38 L CB -1.015 41.003 42.059 -0.069 0.000 0.899 38 L HN 0.292 nan 8.230 nan 0.000 0.434 39 S N -0.344 115.336 115.700 -0.033 0.000 2.383 39 S HA -0.177 4.293 4.470 -0.001 0.000 0.229 39 S C 1.508 176.101 174.600 -0.011 0.000 1.030 39 S CA 1.212 59.399 58.200 -0.022 0.000 1.002 39 S CB -0.601 62.589 63.200 -0.017 0.000 0.829 39 S HN 0.461 nan 8.310 nan 0.000 0.467 40 N N 2.078 120.770 118.700 -0.014 0.000 2.617 40 N HA 0.030 4.770 4.740 -0.001 0.000 0.198 40 N C -0.230 175.281 175.510 0.002 0.000 1.317 40 N CA 0.676 53.721 53.050 -0.009 0.000 0.892 40 N CB -0.095 38.381 38.487 -0.018 0.000 1.041 40 N HN 0.531 nan 8.380 nan 0.000 0.450 41 D N -0.610 119.799 120.400 0.015 0.000 2.500 41 D HA 0.216 4.856 4.640 -0.001 0.000 0.217 41 D C 1.842 178.200 176.300 0.097 0.000 1.159 41 D CA -0.254 53.775 54.000 0.049 0.000 0.828 41 D CB 0.565 41.399 40.800 0.057 0.000 1.039 41 D HN 0.171 nan 8.370 nan 0.000 0.512 42 I N 2.419 123.029 120.570 0.067 0.000 2.151 42 I HA -0.181 3.988 4.170 -0.001 0.000 0.243 42 I C -0.393 175.809 176.117 0.141 0.000 1.080 42 I CA 1.384 62.745 61.300 0.101 0.000 1.339 42 I CB -1.396 36.635 38.000 0.051 0.000 1.039 42 I HN 0.057 nan 8.210 nan 0.000 0.409 43 P HA -0.162 nan 4.420 nan 0.000 0.216 43 P C 1.391 178.718 177.300 0.045 0.000 1.153 43 P CA 2.012 65.144 63.100 0.053 0.000 0.848 43 P CB 0.028 31.742 31.700 0.023 0.000 0.787 44 A N -0.606 122.242 122.820 0.047 0.000 2.066 44 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 44 A C 2.121 179.717 177.584 0.020 0.000 1.157 44 A CA 0.673 52.713 52.037 0.006 0.000 0.670 44 A CB -1.872 17.127 19.000 -0.002 0.000 0.804 44 A HN 0.354 nan 8.150 nan 0.000 0.453 45 W N 0.166 121.423 121.300 -0.070 0.000 2.584 45 W HA -0.051 4.608 4.660 -0.000 0.000 0.264 45 W C 1.043 177.524 176.519 -0.063 0.000 1.264 45 W CA 1.201 58.507 57.345 -0.065 0.000 1.306 45 W CB 0.012 29.466 29.460 -0.009 0.000 1.110 45 W HN 0.354 nan 8.180 nan 0.000 0.606 46 Q N -0.002 119.782 119.800 -0.027 0.000 2.389 46 Q HA -0.082 4.257 4.340 -0.001 0.000 0.204 46 Q C 2.262 178.156 176.000 -0.177 0.000 0.944 46 Q CA 1.903 57.644 55.803 -0.104 0.000 0.908 46 Q CB -0.718 28.026 28.738 0.010 0.000 1.002 46 Q HN 0.402 nan 8.270 nan 0.000 0.493 47 T N -1.873 112.572 114.554 -0.182 0.000 2.904 47 T HA 0.010 4.360 4.350 -0.001 0.000 0.267 47 T C 1.260 175.810 174.700 -0.250 0.000 1.059 47 T CA 0.096 62.087 62.100 -0.181 0.000 1.137 47 T CB -0.251 68.521 68.868 -0.161 0.000 0.879 47 T HN 0.041 nan 8.240 nan 0.000 0.467 48 L N 2.937 123.928 121.223 -0.387 0.000 2.482 48 L HA 0.241 4.581 4.340 -0.001 0.000 0.273 48 L C 1.219 177.883 176.870 -0.343 0.000 1.228 48 L CA -0.548 54.028 54.840 -0.439 0.000 0.827 48 L CB 0.228 41.863 42.059 -0.707 0.000 1.099 48 L HN 0.420 nan 8.230 nan 0.000 0.494 49 S N 0.998 116.550 115.700 -0.247 0.000 2.671 49 S HA 0.445 4.915 4.470 -0.001 0.000 0.272 49 S C 0.925 175.410 174.600 -0.192 0.000 1.174 49 S CA -0.230 57.862 58.200 -0.180 0.000 1.004 49 S CB 1.412 64.540 63.200 -0.119 0.000 1.077 49 S HN 0.660 nan 8.310 nan 0.000 0.553 50 A N 0.726 123.464 122.820 -0.137 0.000 1.873 50 A HA 0.204 4.524 4.320 -0.001 0.000 0.215 50 A C 2.393 179.909 177.584 -0.114 0.000 1.186 50 A CA 1.773 53.741 52.037 -0.115 0.000 0.616 50 A CB -1.782 17.168 19.000 -0.083 0.000 0.823 50 A HN 1.276 nan 8.150 nan 0.000 0.442 51 A N 0.118 122.872 122.820 -0.110 0.000 1.865 51 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 51 A C 1.907 179.432 177.584 -0.097 0.000 1.191 51 A CA 1.759 53.728 52.037 -0.112 0.000 0.623 51 A CB -0.728 18.202 19.000 -0.117 0.000 0.826 51 A HN 0.643 nan 8.150 nan 0.000 0.444 52 E N -0.300 119.862 120.200 -0.063 0.000 2.049 52 E HA -0.286 4.064 4.350 -0.001 0.000 0.198 52 E C 2.310 178.886 176.600 -0.041 0.000 1.007 52 E CA 1.599 58.020 56.400 0.035 0.000 0.809 52 E CB -0.359 29.378 29.700 0.062 0.000 0.749 52 E HN 0.732 nan 8.360 nan 0.000 0.450 53 Q N 0.579 120.261 119.800 -0.197 0.000 2.077 53 Q HA -0.271 4.068 4.340 -0.001 0.000 0.206 53 Q C 2.342 178.356 176.000 0.023 0.000 0.989 53 Q CA 1.696 57.381 55.803 -0.197 0.000 0.853 53 Q CB -0.214 28.355 28.738 -0.280 0.000 0.907 53 Q HN 0.339 nan 8.270 nan 0.000 0.418 54 Q N 0.451 120.217 119.800 -0.057 0.000 2.084 54 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 54 Q C 2.157 178.051 176.000 -0.177 0.000 0.978 54 Q CA 1.085 56.826 55.803 -0.103 0.000 0.844 54 Q CB -0.079 28.570 28.738 -0.147 0.000 0.898 54 Q HN 0.316 nan 8.270 nan 0.000 0.426 55 L N 0.621 121.735 121.223 -0.183 0.000 1.989 55 L HA -0.190 4.150 4.340 -0.001 0.000 0.211 55 L C 2.187 178.914 176.870 -0.240 0.000 1.071 55 L CA 2.502 57.184 54.840 -0.263 0.000 0.749 55 L CB -1.114 40.818 42.059 -0.213 0.000 0.890 55 L HN 0.201 nan 8.230 nan 0.000 0.431 56 T N 0.262 114.736 114.554 -0.134 0.000 2.684 56 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 56 T C 1.985 176.510 174.700 -0.290 0.000 1.036 56 T CA 2.189 64.134 62.100 -0.258 0.000 1.148 56 T CB -0.423 68.457 68.868 0.019 0.000 0.863 56 T HN 0.371 nan 8.240 nan 0.000 0.436 57 I N 0.535 121.107 120.570 0.004 0.000 2.226 57 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 57 I C 2.829 178.992 176.117 0.075 0.000 1.100 57 I CA 1.386 62.758 61.300 0.120 0.000 1.374 57 I CB -0.389 37.614 38.000 0.004 0.000 1.057 57 I HN 0.152 nan 8.210 nan 0.000 0.413 58 R N 0.280 120.713 120.500 -0.111 0.000 2.073 58 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 58 R C 2.360 178.742 176.300 0.136 0.000 1.134 58 R CA 1.251 57.245 56.100 -0.177 0.000 0.952 58 R CB -0.502 29.238 30.300 -0.933 0.000 0.850 58 R HN 0.197 nan 8.270 nan 0.000 0.433 59 V N 0.824 120.756 119.914 0.030 0.000 2.287 59 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 59 V C 2.120 178.441 176.094 0.378 0.000 1.053 59 V CA 1.757 64.178 62.300 0.202 0.000 1.027 59 V CB -0.549 31.317 31.823 0.072 0.000 0.646 59 V HN 0.174 nan 8.190 nan 0.000 0.447 60 F N 0.747 120.793 119.950 0.161 0.000 2.234 60 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 60 F C 2.594 178.343 175.800 -0.085 0.000 1.087 60 F CA 1.475 59.454 58.000 -0.035 0.000 1.340 60 F CB -1.811 37.314 39.000 0.210 0.000 1.031 60 F HN 0.168 nan 8.300 nan 0.000 0.500 61 T N -0.443 114.343 114.554 0.386 0.000 2.737 61 T HA -0.090 4.259 4.350 -0.001 0.000 0.265 61 T C 2.398 177.146 174.700 0.080 0.000 1.038 61 T CA 1.423 63.616 62.100 0.156 0.000 1.144 61 T CB -0.928 67.969 68.868 0.047 0.000 0.866 61 T HN 0.368 nan 8.240 nan 0.000 0.434 62 G N 1.671 110.614 108.800 0.238 0.000 2.446 62 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.217 62 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.217 62 G C 1.493 176.454 174.900 0.102 0.000 1.168 62 G CA 0.608 45.823 45.100 0.190 0.000 0.771 62 G HN 0.447 nan 8.290 nan 0.000 0.551 63 L N 0.446 121.712 121.223 0.073 0.000 2.079 63 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 63 L C 3.173 180.055 176.870 0.020 0.000 1.081 63 L CA 1.582 56.446 54.840 0.040 0.000 0.752 63 L CB -0.886 41.069 42.059 -0.174 0.000 0.896 63 L HN 0.191 nan 8.230 nan 0.000 0.433 64 T N 0.255 114.719 114.554 -0.150 0.000 2.746 64 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 64 T C 1.833 176.622 174.700 0.148 0.000 1.039 64 T CA 1.319 63.460 62.100 0.068 0.000 1.142 64 T CB -0.237 68.692 68.868 0.102 0.000 0.866 64 T HN 0.139 nan 8.240 nan 0.000 0.444 65 L N 0.962 122.239 121.223 0.089 0.000 2.046 65 L HA 0.042 4.382 4.340 -0.001 0.000 0.208 65 L C 2.096 179.045 176.870 0.132 0.000 1.077 65 L CA 1.539 56.431 54.840 0.087 0.000 0.747 65 L CB -0.700 41.369 42.059 0.017 0.000 0.896 65 L HN 0.254 nan 8.230 nan 0.000 0.432 66 L N -0.867 120.460 121.223 0.174 0.000 1.994 66 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 66 L C 2.343 179.421 176.870 0.347 0.000 1.071 66 L CA 1.557 56.531 54.840 0.223 0.000 0.745 66 L CB -1.016 41.195 42.059 0.253 0.000 0.892 66 L HN 0.283 nan 8.230 nan 0.000 0.431 67 D N -0.332 120.337 120.400 0.450 0.000 2.149 67 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 67 D C 2.115 178.572 176.300 0.262 0.000 0.990 67 D CA 1.847 56.089 54.000 0.404 0.000 0.839 67 D CB -0.095 40.924 40.800 0.364 0.000 0.948 67 D HN 0.332 nan 8.370 nan 0.000 0.460 68 T N 1.267 115.954 114.554 0.222 0.000 2.746 68 T HA -0.087 4.263 4.350 -0.001 0.000 0.267 68 T C 2.243 177.040 174.700 0.162 0.000 1.039 68 T CA 0.507 62.710 62.100 0.171 0.000 1.142 68 T CB -0.076 68.887 68.868 0.158 0.000 0.866 68 T HN 0.176 nan 8.240 nan 0.000 0.444 69 I N 0.769 121.445 120.570 0.177 0.000 2.202 69 I HA -0.185 3.985 4.170 -0.001 0.000 0.242 69 I C 2.822 179.077 176.117 0.230 0.000 1.091 69 I CA 1.261 62.674 61.300 0.189 0.000 1.368 69 I CB -0.341 37.763 38.000 0.174 0.000 1.058 69 I HN 0.195 nan 8.210 nan 0.000 0.410 70 Q N 1.210 121.161 119.800 0.252 0.000 2.170 70 Q HA -0.245 4.094 4.340 -0.001 0.000 0.203 70 Q C 1.770 177.843 176.000 0.121 0.000 0.976 70 Q CA 2.016 57.951 55.803 0.221 0.000 0.858 70 Q CB -0.273 28.637 28.738 0.287 0.000 0.907 70 Q HN 0.434 nan 8.270 nan 0.000 0.433 71 N N -0.809 117.966 118.700 0.126 0.000 2.135 71 N HA -0.046 4.694 4.740 -0.001 0.000 0.186 71 N C 1.426 176.980 175.510 0.074 0.000 1.027 71 N CA 1.553 54.653 53.050 0.083 0.000 0.849 71 N CB -0.061 38.476 38.487 0.084 0.000 1.002 71 N HN 0.338 nan 8.380 nan 0.000 0.425 72 I N -0.685 119.940 120.570 0.091 0.000 2.339 72 I HA 0.027 4.197 4.170 -0.001 0.000 0.245 72 I C 1.939 178.098 176.117 0.071 0.000 1.096 72 I CA 0.996 62.345 61.300 0.081 0.000 1.408 72 I CB -0.091 37.964 38.000 0.092 0.000 1.092 72 I HN 0.247 nan 8.210 nan 0.000 0.423 73 A N 0.202 123.080 122.820 0.097 0.000 1.970 73 A HA 0.290 4.609 4.320 -0.001 0.000 0.204 73 A C 2.095 179.631 177.584 -0.080 0.000 1.325 73 A CA 0.752 52.847 52.037 0.097 0.000 0.767 73 A CB -1.097 18.046 19.000 0.238 0.000 0.949 73 A HN 0.338 nan 8.150 nan 0.000 0.481 74 G N 0.182 108.891 108.800 -0.153 0.000 2.910 74 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.206 74 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.206 74 G C 1.784 176.426 174.900 -0.429 0.000 1.406 74 G CA 1.953 46.634 45.100 -0.697 0.000 0.816 74 G HN 0.992 nan 8.290 nan 0.000 0.669 75 A N 1.563 124.272 122.820 -0.185 0.000 1.954 75 A HA -0.116 4.204 4.320 -0.001 0.000 0.222 75 A C 0.895 178.431 177.584 -0.080 0.000 1.199 75 A CA 2.802 54.779 52.037 -0.100 0.000 0.657 75 A CB -1.581 17.396 19.000 -0.038 0.000 0.823 75 A HN 0.437 nan 8.150 nan 0.000 0.463 76 P HA -0.153 nan 4.420 nan 0.000 0.215 76 P C 1.955 179.225 177.300 -0.051 0.000 1.153 76 P CA 2.034 65.115 63.100 -0.032 0.000 0.853 76 P CB -0.216 31.479 31.700 -0.008 0.000 0.788 77 S N -0.858 114.780 115.700 -0.103 0.000 2.447 77 S HA -0.087 4.383 4.470 -0.001 0.000 0.233 77 S C 1.831 176.384 174.600 -0.078 0.000 1.006 77 S CA 0.965 59.114 58.200 -0.084 0.000 0.957 77 S CB -1.553 61.584 63.200 -0.105 0.000 0.773 77 S HN 0.076 nan 8.310 nan 0.000 0.507 78 L N 0.143 121.303 121.223 -0.106 0.000 2.395 78 L HA 0.113 4.453 4.340 -0.001 0.000 0.218 78 L C 2.650 179.506 176.870 -0.024 0.000 1.130 78 L CA 0.668 55.469 54.840 -0.064 0.000 0.826 78 L CB -0.597 41.421 42.059 -0.068 0.000 0.941 78 L HN 0.352 nan 8.230 nan 0.000 0.451 79 M N -0.110 119.481 119.600 -0.014 0.000 2.117 79 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 79 M C 2.504 178.802 176.300 -0.003 0.000 1.065 79 M CA 1.864 57.167 55.300 0.005 0.000 1.114 79 M CB -0.564 32.044 32.600 0.013 0.000 1.361 79 M HN 0.290 nan 8.290 nan 0.000 0.408 80 A N 0.146 122.961 122.820 -0.009 0.000 2.131 80 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 80 A C 1.323 178.898 177.584 -0.014 0.000 1.158 80 A CA 1.644 53.675 52.037 -0.010 0.000 0.665 80 A CB -0.496 18.499 19.000 -0.007 0.000 0.795 80 A HN 0.431 nan 8.150 nan 0.000 0.460 81 D N -0.416 119.974 120.400 -0.017 0.000 2.369 81 D HA 0.336 4.976 4.640 -0.001 0.000 0.211 81 D C 0.760 177.043 176.300 -0.028 0.000 1.077 81 D CA 0.590 54.577 54.000 -0.023 0.000 0.842 81 D CB -0.061 40.726 40.800 -0.023 0.000 0.947 81 D HN 0.416 nan 8.370 nan 0.000 0.509 82 A N 1.201 124.010 122.820 -0.017 0.000 2.520 82 A HA 0.191 4.510 4.320 -0.001 0.000 0.235 82 A C 1.295 178.864 177.584 -0.024 0.000 1.065 82 A CA -0.024 52.006 52.037 -0.012 0.000 0.764 82 A CB -0.043 18.962 19.000 0.009 0.000 1.002 82 A HN 0.317 nan 8.150 nan 0.000 0.502 83 I N -0.469 120.085 120.570 -0.025 0.000 4.018 83 I HA 0.256 4.426 4.170 -0.001 0.000 0.337 83 I C 0.432 176.538 176.117 -0.017 0.000 1.327 83 I CA 0.426 61.708 61.300 -0.031 0.000 1.100 83 I CB -0.253 37.718 38.000 -0.049 0.000 1.025 83 I HN 0.573 nan 8.210 nan 0.000 0.396 84 T N -3.273 111.279 114.554 -0.003 0.000 2.894 84 T HA 0.496 4.846 4.350 -0.001 0.000 0.309 84 T C -2.591 172.073 174.700 -0.058 0.000 1.208 84 T CA -1.361 60.741 62.100 0.004 0.000 1.016 84 T CB 2.107 71.025 68.868 0.082 0.000 1.192 84 T HN -0.303 nan 8.240 nan 0.000 0.491 85 P HA 0.003 nan 4.420 nan 0.000 0.219 85 P C 0.907 177.926 177.300 -0.468 0.000 1.150 85 P CA 1.116 64.009 63.100 -0.346 0.000 0.814 85 P CB -0.115 31.282 31.700 -0.505 0.000 0.787 86 H N -0.936 117.916 119.070 -0.363 0.000 2.457 86 H HA -0.066 4.490 4.556 -0.001 0.000 0.294 86 H C 1.995 177.268 175.328 -0.091 0.000 1.064 86 H CA 1.101 56.841 56.048 -0.513 0.000 1.330 86 H CB -0.502 28.834 29.762 -0.710 0.000 1.395 86 H HN 0.259 nan 8.280 nan 0.000 0.541 87 E N 1.172 121.445 120.200 0.121 0.000 2.106 87 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 87 E C 1.545 178.266 176.600 0.202 0.000 0.984 87 E CA 0.912 57.466 56.400 0.258 0.000 0.806 87 E CB 0.152 29.968 29.700 0.193 0.000 0.750 87 E HN 0.617 nan 8.360 nan 0.000 0.458 88 E N 0.231 120.482 120.200 0.085 0.000 2.077 88 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 88 E C 2.034 178.713 176.600 0.131 0.000 0.989 88 E CA 0.982 57.426 56.400 0.074 0.000 0.800 88 E CB -0.135 29.567 29.700 0.004 0.000 0.746 88 E HN 0.314 nan 8.360 nan 0.000 0.452 89 A N 0.977 123.884 122.820 0.144 0.000 1.898 89 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 89 A C 2.520 180.392 177.584 0.479 0.000 1.181 89 A CA 1.103 53.306 52.037 0.276 0.000 0.620 89 A CB -0.657 18.496 19.000 0.255 0.000 0.819 89 A HN 0.116 nan 8.150 nan 0.000 0.442 90 V N 0.182 120.391 119.914 0.490 0.000 2.343 90 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 90 V C 2.546 178.809 176.094 0.282 0.000 1.051 90 V CA 1.963 64.541 62.300 0.464 0.000 1.036 90 V CB -0.729 31.275 31.823 0.301 0.000 0.654 90 V HN 0.568 nan 8.190 nan 0.000 0.451 91 L N 0.674 122.049 121.223 0.254 0.000 2.141 91 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 91 L C 2.695 179.641 176.870 0.127 0.000 1.094 91 L CA 1.704 56.643 54.840 0.165 0.000 0.763 91 L CB -0.679 41.462 42.059 0.137 0.000 0.908 91 L HN 0.562 nan 8.230 nan 0.000 0.437 92 S N -0.536 115.264 115.700 0.167 0.000 2.402 92 S HA -0.206 4.264 4.470 -0.001 0.000 0.229 92 S C 1.833 176.538 174.600 0.175 0.000 1.021 92 S CA 1.247 59.537 58.200 0.150 0.000 0.974 92 S CB -0.581 62.712 63.200 0.155 0.000 0.800 92 S HN 0.520 nan 8.310 nan 0.000 0.484 93 N N 1.949 120.770 118.700 0.203 0.000 2.142 93 N HA -0.044 4.695 4.740 -0.001 0.000 0.186 93 N C 1.807 177.388 175.510 0.119 0.000 1.023 93 N CA 1.515 54.672 53.050 0.180 0.000 0.852 93 N CB -0.352 38.179 38.487 0.073 0.000 0.998 93 N HN 0.527 nan 8.380 nan 0.000 0.424 94 I N 0.563 121.146 120.570 0.022 0.000 2.163 94 I HA -0.244 3.926 4.170 -0.001 0.000 0.243 94 I C 2.661 178.717 176.117 -0.102 0.000 1.085 94 I CA 1.006 62.204 61.300 -0.171 0.000 1.347 94 I CB -0.463 37.342 38.000 -0.325 0.000 1.044 94 I HN 0.189 nan 8.210 nan 0.000 0.408 95 S N 0.758 116.454 115.700 -0.005 0.000 2.370 95 S HA -0.247 4.223 4.470 -0.001 0.000 0.226 95 S C 2.073 176.703 174.600 0.049 0.000 1.033 95 S CA 1.538 59.753 58.200 0.025 0.000 1.011 95 S CB -0.467 62.769 63.200 0.059 0.000 0.852 95 S HN 0.448 nan 8.310 nan 0.000 0.457 96 F N 2.410 122.336 119.950 -0.040 0.000 2.069 96 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 96 F C 2.081 177.815 175.800 -0.111 0.000 1.113 96 F CA 1.776 59.746 58.000 -0.049 0.000 1.214 96 F CB -0.678 38.306 39.000 -0.027 0.000 0.978 96 F HN 0.178 nan 8.300 nan 0.000 0.474 97 M N 0.497 119.739 119.600 -0.597 0.000 2.267 97 M HA -0.155 4.325 4.480 -0.001 0.000 0.263 97 M C 1.925 177.709 176.300 -0.859 0.000 1.063 97 M CA 1.189 55.974 55.300 -0.858 0.000 1.090 97 M CB -1.311 31.002 32.600 -0.479 0.000 1.392 97 M HN 0.218 nan 8.290 nan 0.000 0.422 98 E N 0.272 120.180 120.200 -0.486 0.000 2.110 98 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 98 E C 2.118 178.609 176.600 -0.183 0.000 0.988 98 E CA 1.378 57.606 56.400 -0.288 0.000 0.804 98 E CB -0.310 29.377 29.700 -0.022 0.000 0.745 98 E HN 0.503 nan 8.360 nan 0.000 0.458 99 A N 0.841 123.540 122.820 -0.201 0.000 1.930 99 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 99 A C 2.580 180.044 177.584 -0.200 0.000 1.175 99 A CA 1.140 53.111 52.037 -0.109 0.000 0.627 99 A CB -0.459 18.528 19.000 -0.021 0.000 0.815 99 A HN 0.130 nan 8.150 nan 0.000 0.443 100 V N -0.272 119.368 119.914 -0.457 0.000 2.307 100 V HA -0.278 3.841 4.120 -0.001 0.000 0.245 100 V C 2.249 178.144 176.094 -0.333 0.000 1.045 100 V CA 2.146 64.130 62.300 -0.527 0.000 1.024 100 V CB -1.250 30.001 31.823 -0.953 0.000 0.651 100 V HN 0.722 nan 8.190 nan 0.000 0.449 101 H N 0.279 119.137 119.070 -0.354 0.000 2.265 101 H HA -0.197 4.358 4.556 -0.000 0.000 0.295 101 H C 2.379 177.589 175.328 -0.197 0.000 1.084 101 H CA 1.277 57.196 56.048 -0.214 0.000 1.261 101 H CB -0.157 29.569 29.762 -0.060 0.000 1.360 101 H HN 0.471 nan 8.280 nan 0.000 0.487 102 A N 1.315 124.215 122.820 0.133 0.000 1.940 102 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 102 A C 2.324 179.984 177.584 0.125 0.000 1.176 102 A CA 1.317 53.498 52.037 0.239 0.000 0.631 102 A CB -0.430 18.701 19.000 0.217 0.000 0.814 102 A HN 0.223 nan 8.150 nan 0.000 0.446 103 R N 0.334 120.833 120.500 -0.003 0.000 2.115 103 R HA -0.051 4.289 4.340 -0.001 0.000 0.230 103 R C 2.023 178.260 176.300 -0.106 0.000 1.111 103 R CA 1.646 57.731 56.100 -0.024 0.000 0.976 103 R CB -0.716 29.551 30.300 -0.056 0.000 0.870 103 R HN 0.476 nan 8.270 nan 0.000 0.445 104 S N 0.435 115.996 115.700 -0.232 0.000 2.383 104 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 104 S C 1.626 175.954 174.600 -0.452 0.000 1.030 104 S CA 1.416 59.414 58.200 -0.336 0.000 1.002 104 S CB -0.372 62.586 63.200 -0.404 0.000 0.829 104 S HN 0.399 nan 8.310 nan 0.000 0.467 105 Y N 1.777 121.910 120.300 -0.278 0.000 2.224 105 Y HA -0.046 4.504 4.550 -0.001 0.000 0.289 105 Y C 2.842 178.329 175.900 -0.688 0.000 1.146 105 Y CA 0.718 58.477 58.100 -0.568 0.000 1.182 105 Y CB -0.842 37.337 38.460 -0.469 0.000 0.983 105 Y HN 0.156 nan 8.280 nan 0.000 0.524 106 S N -0.846 114.791 115.700 -0.105 0.000 2.423 106 S HA -0.147 4.323 4.470 -0.001 0.000 0.231 106 S C 2.184 176.789 174.600 0.008 0.000 1.014 106 S CA 1.208 59.457 58.200 0.082 0.000 0.965 106 S CB -0.311 62.989 63.200 0.167 0.000 0.785 106 S HN 0.401 nan 8.310 nan 0.000 0.495 107 S N 1.536 117.184 115.700 -0.086 0.000 2.387 107 S HA 0.098 4.568 4.470 -0.001 0.000 0.226 107 S C 1.737 176.281 174.600 -0.093 0.000 1.026 107 S CA 0.746 58.901 58.200 -0.076 0.000 0.972 107 S CB -0.252 62.888 63.200 -0.100 0.000 0.814 107 S HN 0.443 nan 8.310 nan 0.000 0.477 108 I N 0.564 121.027 120.570 -0.179 0.000 2.233 108 I HA -0.126 4.043 4.170 -0.001 0.000 0.243 108 I C 1.818 177.919 176.117 -0.028 0.000 1.093 108 I CA 1.120 62.333 61.300 -0.144 0.000 1.380 108 I CB -0.422 37.472 38.000 -0.177 0.000 1.067 108 I HN 0.197 nan 8.210 nan 0.000 0.413 109 F N 0.747 120.732 119.950 0.059 0.000 2.161 109 F HA -0.223 4.304 4.527 -0.001 0.000 0.300 109 F C 2.975 178.758 175.800 -0.029 0.000 1.089 109 F CA 1.392 59.411 58.000 0.032 0.000 1.282 109 F CB -1.498 37.589 39.000 0.145 0.000 1.010 109 F HN 0.029 nan 8.300 nan 0.000 0.485 110 S N -0.789 115.014 115.700 0.173 0.000 2.382 110 S HA -0.150 4.320 4.470 -0.001 0.000 0.228 110 S C 1.930 176.538 174.600 0.013 0.000 1.027 110 S CA 1.937 60.184 58.200 0.080 0.000 0.991 110 S CB -0.429 62.804 63.200 0.055 0.000 0.823 110 S HN 0.401 nan 8.310 nan 0.000 0.469 111 T N 1.141 115.678 114.554 -0.028 0.000 3.065 111 T HA 0.340 4.690 4.350 -0.001 0.000 0.252 111 T C 0.988 175.609 174.700 -0.133 0.000 1.099 111 T CA 0.405 62.466 62.100 -0.064 0.000 1.063 111 T CB 0.108 68.936 68.868 -0.067 0.000 0.948 111 T HN 0.337 nan 8.240 nan 0.000 0.506 112 L N -0.345 120.741 121.223 -0.229 0.000 3.386 112 L HA 0.398 4.738 4.340 -0.001 0.000 0.307 112 L C -0.327 176.246 176.870 -0.495 0.000 1.235 112 L CA -0.288 54.239 54.840 -0.521 0.000 1.056 112 L CB 0.727 42.176 42.059 -1.018 0.000 1.453 112 L HN 0.225 nan 8.230 nan 0.000 0.615 113 C N -0.924 118.282 119.300 -0.157 0.000 3.318 113 C HA 0.676 5.135 4.460 -0.001 0.000 0.329 113 C C -0.537 174.478 174.990 0.042 0.000 1.449 113 C CA -0.786 58.230 59.018 -0.003 0.000 1.397 113 C CB 1.893 29.651 27.740 0.031 0.000 1.810 113 C HN 0.129 nan 8.230 nan 0.000 0.449 114 Q N 0.073 119.910 119.800 0.062 0.000 2.309 114 Q HA 0.437 4.776 4.340 -0.001 0.000 0.264 114 Q C 0.857 176.871 176.000 0.024 0.000 1.008 114 Q CA -0.176 55.654 55.803 0.044 0.000 0.853 114 Q CB 1.370 30.139 28.738 0.051 0.000 1.314 114 Q HN 0.737 nan 8.270 nan 0.000 0.448 115 T N 1.032 115.595 114.554 0.015 0.000 2.760 115 T HA -0.219 4.130 4.350 -0.001 0.000 0.269 115 T C 1.504 176.200 174.700 -0.006 0.000 1.047 115 T CA 1.472 63.570 62.100 -0.003 0.000 1.139 115 T CB 0.066 68.932 68.868 -0.003 0.000 0.855 115 T HN 0.330 nan 8.240 nan 0.000 0.471 116 K N 1.319 121.724 120.400 0.009 0.000 1.985 116 K HA -0.116 4.204 4.320 -0.001 0.000 0.210 116 K C 2.217 178.826 176.600 0.014 0.000 1.047 116 K CA 1.680 57.975 56.287 0.013 0.000 0.932 116 K CB -0.377 32.134 32.500 0.019 0.000 0.716 116 K HN 0.507 nan 8.250 nan 0.000 0.439 117 E N 0.071 120.282 120.200 0.018 0.000 2.038 117 E HA -0.157 4.193 4.350 -0.001 0.000 0.195 117 E C 2.093 178.683 176.600 -0.017 0.000 1.000 117 E CA 1.551 57.959 56.400 0.014 0.000 0.803 117 E CB -0.157 29.571 29.700 0.046 0.000 0.750 117 E HN 0.030 nan 8.360 nan 0.000 0.448 118 V N 2.253 122.132 119.914 -0.059 0.000 2.255 118 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 118 V C 1.701 177.811 176.094 0.028 0.000 1.051 118 V CA 2.192 64.418 62.300 -0.123 0.000 1.018 118 V CB -0.580 31.138 31.823 -0.174 0.000 0.641 118 V HN 0.189 nan 8.190 nan 0.000 0.445 119 D N 0.121 120.514 120.400 -0.012 0.000 2.265 119 D HA -0.111 4.529 4.640 -0.001 0.000 0.208 119 D C 2.031 178.395 176.300 0.107 0.000 0.977 119 D CA 1.443 55.452 54.000 0.014 0.000 0.871 119 D CB -0.228 40.564 40.800 -0.013 0.000 0.925 119 D HN 0.498 nan 8.370 nan 0.000 0.485 120 A N 0.719 123.594 122.820 0.092 0.000 1.874 120 A HA 0.145 4.464 4.320 -0.001 0.000 0.214 120 A C 2.290 179.980 177.584 0.177 0.000 1.189 120 A CA 1.498 53.599 52.037 0.107 0.000 0.615 120 A CB -0.631 18.400 19.000 0.052 0.000 0.830 120 A HN 0.203 nan 8.150 nan 0.000 0.443 121 A N -1.454 121.459 122.820 0.155 0.000 1.972 121 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 121 A C 2.042 179.833 177.584 0.346 0.000 1.169 121 A CA 1.563 53.723 52.037 0.205 0.000 0.635 121 A CB -0.733 18.291 19.000 0.039 0.000 0.810 121 A HN 0.571 nan 8.150 nan 0.000 0.446 122 Y N -0.316 120.075 120.300 0.151 0.000 2.220 122 Y HA 0.019 4.569 4.550 -0.001 0.000 0.291 122 Y C 2.894 178.875 175.900 0.135 0.000 1.129 122 Y CA 0.629 58.817 58.100 0.147 0.000 1.161 122 Y CB -0.627 37.891 38.460 0.096 0.000 0.997 122 Y HN 0.314 nan 8.280 nan 0.000 0.522 123 A N -0.437 122.557 122.820 0.289 0.000 1.908 123 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 123 A C 2.037 179.732 177.584 0.185 0.000 1.181 123 A CA 1.744 53.897 52.037 0.193 0.000 0.627 123 A CB -1.488 17.609 19.000 0.162 0.000 0.818 123 A HN 0.726 nan 8.150 nan 0.000 0.445 124 W N 0.907 122.242 121.300 0.058 0.000 2.335 124 W HA -0.202 4.458 4.660 -0.001 0.000 0.311 124 W C 2.592 179.138 176.519 0.045 0.000 1.213 124 W CA 2.080 59.449 57.345 0.040 0.000 1.274 124 W CB -0.732 28.744 29.460 0.026 0.000 1.148 124 W HN 0.278 nan 8.180 nan 0.000 0.498 125 S N 0.359 115.964 115.700 -0.159 0.000 2.380 125 S HA -0.270 4.199 4.470 -0.001 0.000 0.229 125 S C 1.794 176.201 174.600 -0.321 0.000 1.043 125 S CA 1.918 59.861 58.200 -0.429 0.000 1.038 125 S CB -0.602 62.509 63.200 -0.149 0.000 0.872 125 S HN 0.393 nan 8.310 nan 0.000 0.456 126 E N 0.015 120.135 120.200 -0.133 0.000 2.338 126 E HA -0.058 4.291 4.350 -0.001 0.000 0.197 126 E C 1.704 178.238 176.600 -0.111 0.000 1.007 126 E CA 0.893 57.245 56.400 -0.080 0.000 0.849 126 E CB -0.096 29.606 29.700 0.003 0.000 0.774 126 E HN 0.579 nan 8.360 nan 0.000 0.506 127 E N -0.031 120.069 120.200 -0.166 0.000 2.364 127 E HA 0.027 4.377 4.350 -0.001 0.000 0.203 127 E C 0.340 176.822 176.600 -0.196 0.000 0.888 127 E CA -0.111 56.210 56.400 -0.132 0.000 0.989 127 E CB -0.152 29.519 29.700 -0.049 0.000 0.985 127 E HN 0.026 nan 8.360 nan 0.000 0.499 128 N N 2.038 120.485 118.700 -0.422 0.000 2.315 128 N HA -0.057 4.683 4.740 -0.001 0.000 0.270 128 N C -1.990 173.410 175.510 -0.182 0.000 1.329 128 N CA -0.615 52.209 53.050 -0.377 0.000 0.860 128 N CB 0.864 38.849 38.487 -0.838 0.000 1.095 128 N HN -0.152 nan 8.380 nan 0.000 0.487 129 P HA -0.113 nan 4.420 nan 0.000 0.213 129 P C -1.404 175.880 177.300 -0.026 0.000 1.170 129 P CA 1.563 64.642 63.100 -0.034 0.000 0.902 129 P CB -0.467 31.234 31.700 0.002 0.000 0.789 130 P HA -0.174 nan 4.420 nan 0.000 0.214 130 P C 1.788 179.034 177.300 -0.089 0.000 1.163 130 P CA 1.091 64.215 63.100 0.039 0.000 0.889 130 P CB -0.577 31.257 31.700 0.222 0.000 0.790 131 L N 0.000 121.155 121.223 -0.114 0.000 1.990 131 L HA -0.234 4.105 4.340 -0.001 0.000 0.213 131 L C 1.898 178.636 176.870 -0.220 0.000 1.072 131 L CA 2.228 56.888 54.840 -0.300 0.000 0.755 131 L CB -1.544 40.354 42.059 -0.268 0.000 0.889 131 L HN 0.074 nan 8.230 nan 0.000 0.432 132 Q N -0.469 119.227 119.800 -0.172 0.000 2.291 132 Q HA -0.205 4.135 4.340 -0.001 0.000 0.205 132 Q C 2.179 178.117 176.000 -0.104 0.000 0.970 132 Q CA 1.042 56.767 55.803 -0.130 0.000 0.876 132 Q CB -0.297 28.373 28.738 -0.112 0.000 0.935 132 Q HN 0.446 nan 8.270 nan 0.000 0.455 133 R N 1.983 122.423 120.500 -0.100 0.000 2.055 133 R HA -0.087 4.252 4.340 -0.001 0.000 0.226 133 R C 2.064 178.310 176.300 -0.091 0.000 1.135 133 R CA 1.851 57.903 56.100 -0.080 0.000 0.959 133 R CB -0.248 30.018 30.300 -0.058 0.000 0.854 133 R HN 0.272 nan 8.270 nan 0.000 0.431 134 K N -0.487 119.842 120.400 -0.118 0.000 2.211 134 K HA 0.046 4.366 4.320 -0.001 0.000 0.203 134 K C 1.848 178.376 176.600 -0.121 0.000 1.050 134 K CA 1.398 57.616 56.287 -0.115 0.000 0.945 134 K CB -0.268 32.140 32.500 -0.152 0.000 0.732 134 K HN 0.151 nan 8.250 nan 0.000 0.451 135 A N 1.610 124.354 122.820 -0.127 0.000 1.929 135 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 135 A C 2.236 179.759 177.584 -0.101 0.000 1.176 135 A CA 1.382 53.355 52.037 -0.107 0.000 0.628 135 A CB -0.476 18.470 19.000 -0.090 0.000 0.816 135 A HN 0.533 nan 8.150 nan 0.000 0.444 136 Q N -0.311 119.432 119.800 -0.095 0.000 2.083 136 Q HA -0.088 4.252 4.340 -0.001 0.000 0.198 136 Q C 1.931 177.857 176.000 -0.122 0.000 0.969 136 Q CA 1.349 57.098 55.803 -0.090 0.000 0.838 136 Q CB -0.209 28.485 28.738 -0.073 0.000 0.900 136 Q HN 0.704 nan 8.270 nan 0.000 0.436 137 I N 0.585 121.083 120.570 -0.121 0.000 2.142 137 I HA -0.320 3.850 4.170 -0.001 0.000 0.240 137 I C 2.281 178.277 176.117 -0.202 0.000 1.078 137 I CA 1.144 62.358 61.300 -0.143 0.000 1.343 137 I CB -0.304 37.660 38.000 -0.061 0.000 1.046 137 I HN 0.280 nan 8.210 nan 0.000 0.405 138 I N 0.585 121.045 120.570 -0.183 0.000 2.142 138 I HA -0.314 3.855 4.170 -0.001 0.000 0.240 138 I C 2.508 178.324 176.117 -0.503 0.000 1.078 138 I CA 1.565 62.659 61.300 -0.342 0.000 1.343 138 I CB -0.390 37.367 38.000 -0.406 0.000 1.046 138 I HN 0.205 nan 8.210 nan 0.000 0.405 139 L N 0.626 121.665 121.223 -0.307 0.000 2.187 139 L HA -0.235 4.105 4.340 -0.001 0.000 0.213 139 L C 2.824 179.642 176.870 -0.086 0.000 1.100 139 L CA 1.151 55.909 54.840 -0.136 0.000 0.765 139 L CB -0.713 41.322 42.059 -0.039 0.000 0.904 139 L HN 0.284 nan 8.230 nan 0.000 0.437 140 A N -0.676 122.040 122.820 -0.174 0.000 1.902 140 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 140 A C 2.099 179.598 177.584 -0.141 0.000 1.181 140 A CA 1.535 53.460 52.037 -0.187 0.000 0.623 140 A CB -0.622 18.192 19.000 -0.310 0.000 0.818 140 A HN 0.426 nan 8.150 nan 0.000 0.443 141 H N -2.205 116.865 119.070 -0.000 0.000 2.372 141 H HA -0.044 4.512 4.556 -0.001 0.000 0.301 141 H C 1.922 177.362 175.328 0.186 0.000 1.065 141 H CA 1.429 57.521 56.048 0.074 0.000 1.364 141 H CB -0.499 29.310 29.762 0.078 0.000 1.406 141 H HN 0.555 nan 8.280 nan 0.000 0.521 142 Y N 1.118 121.510 120.300 0.152 0.000 2.256 142 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 142 Y C 2.666 178.605 175.900 0.064 0.000 1.155 142 Y CA 0.950 59.106 58.100 0.093 0.000 1.203 142 Y CB -0.814 37.691 38.460 0.075 0.000 0.980 142 Y HN 0.110 nan 8.280 nan 0.000 0.530 143 V N -2.212 117.829 119.914 0.211 0.000 3.506 143 V HA 0.101 4.220 4.120 -0.001 0.000 0.263 143 V C 1.168 177.317 176.094 0.092 0.000 1.203 143 V CA 0.302 62.675 62.300 0.121 0.000 1.133 143 V CB -0.886 30.986 31.823 0.081 0.000 0.802 143 V HN 0.280 nan 8.190 nan 0.000 0.459 144 S N 2.499 118.265 115.700 0.110 0.000 2.626 144 S HA 0.171 4.641 4.470 -0.001 0.000 0.257 144 S C 0.404 175.046 174.600 0.070 0.000 1.288 144 S CA 0.370 58.621 58.200 0.085 0.000 0.980 144 S CB 0.799 64.067 63.200 0.113 0.000 0.975 144 S HN 0.703 nan 8.310 nan 0.000 0.577 145 D N -1.534 118.893 120.400 0.044 0.000 2.615 145 D HA 0.195 4.835 4.640 -0.001 0.000 0.236 145 D C -0.547 175.760 176.300 0.012 0.000 1.233 145 D CA -0.427 53.588 54.000 0.025 0.000 0.829 145 D CB -0.039 40.769 40.800 0.013 0.000 1.024 145 D HN 0.377 nan 8.370 nan 0.000 0.490 146 E N 1.893 122.105 120.200 0.020 0.000 2.267 146 E HA 0.126 4.475 4.350 -0.001 0.000 0.241 146 E C -1.643 174.957 176.600 0.001 0.000 0.950 146 E CA -1.994 54.398 56.400 -0.013 0.000 0.776 146 E CB 1.509 31.180 29.700 -0.047 0.000 1.207 146 E HN 0.210 nan 8.360 nan 0.000 0.436 147 P HA -0.195 nan 4.420 nan 0.000 0.216 147 P C 1.397 178.708 177.300 0.018 0.000 1.157 147 P CA 1.101 64.204 63.100 0.006 0.000 0.880 147 P CB 0.457 32.150 31.700 -0.011 0.000 0.791 148 L N -0.862 120.371 121.223 0.016 0.000 2.156 148 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 148 L C 2.673 179.581 176.870 0.064 0.000 1.095 148 L CA 1.365 56.262 54.840 0.094 0.000 0.770 148 L CB -0.738 41.383 42.059 0.103 0.000 0.914 148 L HN -0.012 nan 8.230 nan 0.000 0.439 149 K N 0.465 120.840 120.400 -0.041 0.000 2.155 149 K HA -0.127 4.193 4.320 -0.001 0.000 0.203 149 K C 2.074 178.649 176.600 -0.042 0.000 1.052 149 K CA 0.972 57.196 56.287 -0.105 0.000 0.948 149 K CB 0.037 32.356 32.500 -0.302 0.000 0.728 149 K HN 0.258 nan 8.250 nan 0.000 0.448 150 K N 1.077 121.506 120.400 0.049 0.000 2.057 150 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 150 K C 1.951 178.619 176.600 0.114 0.000 1.049 150 K CA 1.304 57.695 56.287 0.174 0.000 0.931 150 K CB 0.022 32.615 32.500 0.155 0.000 0.714 150 K HN 0.057 nan 8.250 nan 0.000 0.440 151 K N 0.448 120.858 120.400 0.017 0.000 2.097 151 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 151 K C 2.041 178.505 176.600 -0.227 0.000 1.050 151 K CA 0.807 57.065 56.287 -0.048 0.000 0.938 151 K CB -0.002 32.507 32.500 0.014 0.000 0.718 151 K HN 0.051 nan 8.250 nan 0.000 0.442 152 I N 1.407 121.760 120.570 -0.361 0.000 2.179 152 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 152 I C 2.532 178.268 176.117 -0.635 0.000 1.088 152 I CA 1.332 62.227 61.300 -0.676 0.000 1.357 152 I CB -1.407 36.280 38.000 -0.521 0.000 1.051 152 I HN 0.103 nan 8.210 nan 0.000 0.409 153 A N 0.513 123.180 122.820 -0.255 0.000 1.859 153 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 153 A C 2.608 180.242 177.584 0.082 0.000 1.198 153 A CA 2.559 54.576 52.037 -0.034 0.000 0.629 153 A CB -1.066 17.984 19.000 0.083 0.000 0.830 153 A HN 0.426 nan 8.150 nan 0.000 0.446 154 S N -0.655 115.163 115.700 0.197 0.000 2.374 154 S HA -0.164 4.306 4.470 -0.001 0.000 0.227 154 S C 1.870 176.550 174.600 0.132 0.000 1.037 154 S CA 1.561 59.899 58.200 0.230 0.000 1.024 154 S CB -0.545 62.750 63.200 0.158 0.000 0.861 154 S HN 0.357 nan 8.310 nan 0.000 0.456 155 V N 1.054 120.965 119.914 -0.006 0.000 2.490 155 V HA -0.126 3.993 4.120 -0.001 0.000 0.250 155 V C 1.969 178.171 176.094 0.181 0.000 1.061 155 V CA 1.436 63.748 62.300 0.020 0.000 1.064 155 V CB -0.777 30.948 31.823 -0.164 0.000 0.670 155 V HN 0.389 nan 8.190 nan 0.000 0.461 156 F N -0.565 119.407 119.950 0.037 0.000 2.163 156 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 156 F C 2.054 177.907 175.800 0.088 0.000 1.094 156 F CA 0.860 58.900 58.000 0.066 0.000 1.290 156 F CB -1.054 37.960 39.000 0.022 0.000 1.017 156 F HN 0.141 nan 8.300 nan 0.000 0.483 157 L N 0.354 121.702 121.223 0.209 0.000 2.017 157 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 157 L C 2.236 178.998 176.870 -0.180 0.000 1.073 157 L CA 1.896 56.700 54.840 -0.059 0.000 0.745 157 L CB -0.763 41.282 42.059 -0.023 0.000 0.894 157 L HN -0.003 nan 8.230 nan 0.000 0.432 158 E N -0.768 119.514 120.200 0.136 0.000 2.107 158 E HA -0.059 4.291 4.350 -0.001 0.000 0.191 158 E C 1.943 178.827 176.600 0.473 0.000 0.982 158 E CA 1.361 57.987 56.400 0.377 0.000 0.809 158 E CB -0.088 29.858 29.700 0.408 0.000 0.756 158 E HN 0.477 nan 8.360 nan 0.000 0.459 159 S N -0.693 115.212 115.700 0.343 0.000 2.539 159 S HA 0.158 4.628 4.470 -0.001 0.000 0.221 159 S C 0.617 175.320 174.600 0.171 0.000 0.987 159 S CA -0.353 58.002 58.200 0.258 0.000 0.929 159 S CB 0.363 63.666 63.200 0.170 0.000 0.832 159 S HN 0.183 nan 8.310 nan 0.000 0.492 160 F N 0.831 120.825 119.950 0.074 0.000 1.901 160 F HA 0.398 4.924 4.527 -0.001 0.000 0.239 160 F C 0.890 176.721 175.800 0.052 0.000 1.133 160 F CA -0.032 57.963 58.000 -0.009 0.000 1.271 160 F CB -0.399 38.555 39.000 -0.077 0.000 1.652 160 F HN -0.050 nan 8.300 nan 0.000 0.543 161 L N 0.569 121.671 121.223 -0.202 0.000 2.450 161 L HA -0.206 4.133 4.340 -0.001 0.000 0.225 161 L C 1.736 178.436 176.870 -0.283 0.000 1.145 161 L CA 0.911 55.530 54.840 -0.369 0.000 0.801 161 L CB -0.641 41.257 42.059 -0.270 0.000 0.924 161 L HN 0.211 nan 8.230 nan 0.000 0.447 162 F N -1.490 118.374 119.950 -0.142 0.000 2.274 162 F HA -0.010 4.517 4.527 -0.001 0.000 0.288 162 F C 2.143 177.611 175.800 -0.554 0.000 1.069 162 F CA 0.191 57.932 58.000 -0.431 0.000 1.343 162 F CB -1.002 37.631 39.000 -0.613 0.000 1.089 162 F HN -0.101 nan 8.300 nan 0.000 0.517 163 Y N -0.248 119.962 120.300 -0.150 0.000 2.538 163 Y HA -0.200 4.349 4.550 -0.001 0.000 0.287 163 Y C 2.678 178.750 175.900 0.287 0.000 1.157 163 Y CA 1.155 59.347 58.100 0.152 0.000 1.338 163 Y CB -1.349 37.134 38.460 0.039 0.000 0.970 163 Y HN 0.027 nan 8.280 nan 0.000 0.564 164 S N -0.525 115.276 115.700 0.168 0.000 2.442 164 S HA -0.091 4.379 4.470 -0.001 0.000 0.236 164 S C 2.190 176.997 174.600 0.345 0.000 1.007 164 S CA 1.255 59.556 58.200 0.168 0.000 0.965 164 S CB -0.463 62.773 63.200 0.059 0.000 0.773 164 S HN 0.579 nan 8.310 nan 0.000 0.504 165 G N -0.419 108.583 108.800 0.337 0.000 2.742 165 G HA2 0.127 4.087 3.960 -0.001 0.000 0.204 165 G HA3 0.127 4.087 3.960 -0.001 0.000 0.204 165 G C 0.902 176.130 174.900 0.545 0.000 1.126 165 G CA -0.021 45.346 45.100 0.445 0.000 0.829 165 G HN 0.487 nan 8.290 nan 0.000 0.574 166 F N 0.563 120.691 119.950 0.298 0.000 2.323 166 F HA -0.040 4.487 4.527 -0.001 0.000 0.301 166 F C 2.053 177.938 175.800 0.142 0.000 1.060 166 F CA -0.222 57.875 58.000 0.162 0.000 1.398 166 F CB -0.832 38.144 39.000 -0.040 0.000 1.075 166 F HN 0.377 nan 8.300 nan 0.000 0.540 167 W N 0.692 122.134 121.300 0.236 0.000 2.332 167 W HA -0.250 4.409 4.660 -0.001 0.000 0.321 167 W C 2.405 178.825 176.519 -0.166 0.000 1.219 167 W CA 1.856 59.090 57.345 -0.186 0.000 1.277 167 W CB -0.807 28.553 29.460 -0.167 0.000 1.161 167 W HN 0.014 nan 8.180 nan 0.000 0.476 168 L N 1.693 122.944 121.223 0.045 0.000 1.978 168 L HA -0.169 4.171 4.340 -0.001 0.000 0.218 168 L C -0.646 175.857 176.870 -0.613 0.000 1.075 168 L CA 2.711 57.316 54.840 -0.392 0.000 0.767 168 L CB -2.062 39.917 42.059 -0.133 0.000 0.890 168 L HN -0.119 nan 8.230 nan 0.000 0.434 169 P HA -0.151 nan 4.420 nan 0.000 0.218 169 P C 1.739 178.925 177.300 -0.189 0.000 1.148 169 P CA 1.446 64.500 63.100 -0.077 0.000 0.822 169 P CB -0.096 31.685 31.700 0.135 0.000 0.784 170 M N -3.129 116.290 119.600 -0.301 0.000 2.447 170 M HA -0.038 4.442 4.480 -0.001 0.000 0.264 170 M C 1.916 177.968 176.300 -0.413 0.000 1.095 170 M CA 1.093 56.199 55.300 -0.324 0.000 1.125 170 M CB -1.346 31.055 32.600 -0.333 0.000 1.389 170 M HN 0.007 nan 8.290 nan 0.000 0.459 171 Y N 1.057 120.875 120.300 -0.804 0.000 2.130 171 Y HA -0.165 4.384 4.550 -0.001 0.000 0.287 171 Y C 2.011 177.690 175.900 -0.369 0.000 1.124 171 Y CA 1.448 59.041 58.100 -0.845 0.000 1.118 171 Y CB -0.565 37.013 38.460 -1.471 0.000 0.994 171 Y HN -0.003 nan 8.280 nan 0.000 0.497 172 F N 0.031 119.674 119.950 -0.512 0.000 2.120 172 F HA -0.227 4.300 4.527 -0.001 0.000 0.300 172 F C 3.049 178.646 175.800 -0.337 0.000 1.095 172 F CA 1.458 59.200 58.000 -0.430 0.000 1.249 172 F CB -1.715 37.166 39.000 -0.197 0.000 0.995 172 F HN 0.174 nan 8.300 nan 0.000 0.480 173 S N 0.060 115.715 115.700 -0.074 0.000 2.365 173 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 173 S C 2.414 176.926 174.600 -0.148 0.000 1.039 173 S CA 2.090 60.227 58.200 -0.104 0.000 1.033 173 S CB -0.633 62.493 63.200 -0.123 0.000 0.887 173 S HN 0.502 nan 8.310 nan 0.000 0.447 174 S N 1.097 116.675 115.700 -0.203 0.000 2.399 174 S HA 0.032 4.502 4.470 -0.001 0.000 0.231 174 S C 1.695 176.176 174.600 -0.198 0.000 1.022 174 S CA 0.491 58.579 58.200 -0.187 0.000 0.983 174 S CB -0.464 62.621 63.200 -0.192 0.000 0.803 174 S HN 0.438 nan 8.310 nan 0.000 0.480 175 R N 1.171 121.504 120.500 -0.279 0.000 2.310 175 R HA 0.249 4.589 4.340 -0.001 0.000 0.202 175 R C 1.685 177.881 176.300 -0.174 0.000 0.933 175 R CA 0.562 56.508 56.100 -0.257 0.000 1.054 175 R CB -1.018 29.047 30.300 -0.392 0.000 0.985 175 R HN 0.684 nan 8.270 nan 0.000 0.489 176 G N 1.321 110.036 108.800 -0.141 0.000 2.184 176 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.264 176 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.264 176 G C 0.006 174.847 174.900 -0.099 0.000 0.975 176 G CA 0.289 45.326 45.100 -0.105 0.000 0.642 176 G HN 0.319 nan 8.290 nan 0.000 0.536 177 K N -0.137 120.192 120.400 -0.119 0.000 2.110 177 K HA 0.667 4.987 4.320 -0.001 0.000 0.263 177 K C 1.177 177.762 176.600 -0.025 0.000 0.975 177 K CA -0.761 55.453 56.287 -0.121 0.000 0.895 177 K CB 1.074 33.402 32.500 -0.287 0.000 1.060 177 K HN 0.353 nan 8.250 nan 0.000 0.448 178 L N 2.010 123.240 121.223 0.012 0.000 3.739 178 L HA -0.295 4.044 4.340 -0.001 0.000 0.442 178 L C 1.507 178.404 176.870 0.045 0.000 1.241 178 L CA 0.558 55.450 54.840 0.086 0.000 0.819 178 L CB -2.126 40.067 42.059 0.223 0.000 1.679 178 L HN 0.947 nan 8.230 nan 0.000 0.889 179 T N -4.981 109.569 114.554 -0.007 0.000 2.833 179 T HA -0.180 4.169 4.350 -0.001 0.000 0.269 179 T C 1.335 175.999 174.700 -0.058 0.000 1.054 179 T CA 1.699 63.775 62.100 -0.040 0.000 1.135 179 T CB -0.179 68.657 68.868 -0.053 0.000 0.869 179 T HN 0.656 nan 8.240 nan 0.000 0.466 180 N N 0.849 119.520 118.700 -0.048 0.000 2.135 180 N HA -0.063 4.677 4.740 -0.001 0.000 0.186 180 N C 1.954 177.406 175.510 -0.098 0.000 1.027 180 N CA 1.496 54.501 53.050 -0.076 0.000 0.849 180 N CB -0.348 38.103 38.487 -0.060 0.000 1.002 180 N HN 0.337 nan 8.380 nan 0.000 0.425 181 T N 0.894 115.418 114.554 -0.050 0.000 2.759 181 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 181 T C 2.026 176.659 174.700 -0.113 0.000 1.042 181 T CA 1.232 63.299 62.100 -0.055 0.000 1.140 181 T CB -0.298 68.623 68.868 0.088 0.000 0.864 181 T HN 0.331 nan 8.240 nan 0.000 0.455 182 A N 1.795 124.564 122.820 -0.085 0.000 1.972 182 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 182 A C 2.111 179.561 177.584 -0.224 0.000 1.169 182 A CA 1.506 53.460 52.037 -0.138 0.000 0.635 182 A CB -0.449 18.489 19.000 -0.104 0.000 0.810 182 A HN 0.397 nan 8.150 nan 0.000 0.446 183 D N -0.426 119.843 120.400 -0.217 0.000 2.144 183 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 183 D C 1.866 177.926 176.300 -0.401 0.000 0.978 183 D CA 1.183 55.020 54.000 -0.271 0.000 0.833 183 D CB -0.254 40.413 40.800 -0.222 0.000 0.961 183 D HN 0.376 nan 8.370 nan 0.000 0.470 184 L N 1.353 122.336 121.223 -0.400 0.000 1.976 184 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 184 L C 2.160 178.636 176.870 -0.657 0.000 1.071 184 L CA 1.355 55.868 54.840 -0.544 0.000 0.746 184 L CB -0.583 41.236 42.059 -0.400 0.000 0.890 184 L HN -0.081 nan 8.230 nan 0.000 0.432 185 I N -0.350 119.894 120.570 -0.544 0.000 2.194 185 I HA -0.317 3.853 4.170 -0.001 0.000 0.246 185 I C 2.724 178.419 176.117 -0.702 0.000 1.093 185 I CA 1.390 62.298 61.300 -0.654 0.000 1.355 185 I CB -1.274 36.396 38.000 -0.549 0.000 1.046 185 I HN 0.354 nan 8.210 nan 0.000 0.413 186 R N 0.731 120.906 120.500 -0.542 0.000 2.105 186 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 186 R C 2.348 178.345 176.300 -0.506 0.000 1.135 186 R CA 1.159 56.989 56.100 -0.450 0.000 0.967 186 R CB -0.343 29.753 30.300 -0.341 0.000 0.861 186 R HN 0.330 nan 8.270 nan 0.000 0.442 187 L N -0.356 120.444 121.223 -0.704 0.000 2.056 187 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 187 L C 2.206 178.686 176.870 -0.651 0.000 1.078 187 L CA 1.204 55.490 54.840 -0.923 0.000 0.749 187 L CB -0.401 40.539 42.059 -1.865 0.000 0.901 187 L HN 0.225 nan 8.230 nan 0.000 0.433 188 I N -0.054 120.116 120.570 -0.667 0.000 2.179 188 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 188 I C 2.437 178.290 176.117 -0.440 0.000 1.088 188 I CA 1.533 62.456 61.300 -0.628 0.000 1.357 188 I CB -0.235 37.307 38.000 -0.764 0.000 1.051 188 I HN 0.186 nan 8.210 nan 0.000 0.409 189 I N 0.407 120.701 120.570 -0.460 0.000 2.286 189 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 189 I C 2.751 178.823 176.117 -0.074 0.000 1.115 189 I CA 1.169 62.340 61.300 -0.215 0.000 1.392 189 I CB -0.457 37.384 38.000 -0.264 0.000 1.065 189 I HN 0.214 nan 8.210 nan 0.000 0.418 190 R N 0.872 121.287 120.500 -0.141 0.000 2.152 190 R HA -0.190 4.150 4.340 -0.001 0.000 0.232 190 R C 1.575 177.858 176.300 -0.028 0.000 1.117 190 R CA 1.698 57.755 56.100 -0.072 0.000 0.981 190 R CB -0.034 30.195 30.300 -0.118 0.000 0.870 190 R HN 0.341 nan 8.270 nan 0.000 0.451 191 D N 0.089 120.465 120.400 -0.041 0.000 2.144 191 D HA -0.096 4.544 4.640 -0.001 0.000 0.207 191 D C 1.817 177.842 176.300 -0.458 0.000 0.970 191 D CA 0.815 54.732 54.000 -0.138 0.000 0.853 191 D CB -0.186 40.697 40.800 0.138 0.000 1.007 191 D HN 0.162 nan 8.370 nan 0.000 0.469 192 E N 1.387 121.498 120.200 -0.148 0.000 2.097 192 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 192 E C 2.073 178.805 176.600 0.221 0.000 1.000 192 E CA 1.010 57.476 56.400 0.111 0.000 0.804 192 E CB -0.392 29.532 29.700 0.373 0.000 0.740 192 E HN 0.213 nan 8.360 nan 0.000 0.454 193 A N 1.215 124.157 122.820 0.203 0.000 1.883 193 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 193 A C 2.661 180.396 177.584 0.252 0.000 1.186 193 A CA 1.781 53.962 52.037 0.240 0.000 0.624 193 A CB -0.719 18.390 19.000 0.182 0.000 0.822 193 A HN 0.157 nan 8.150 nan 0.000 0.444 194 V N -0.383 119.652 119.914 0.201 0.000 2.453 194 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 194 V C 2.220 178.604 176.094 0.483 0.000 1.048 194 V CA 2.040 64.531 62.300 0.318 0.000 1.049 194 V CB -1.229 30.732 31.823 0.231 0.000 0.672 194 V HN 0.733 nan 8.190 nan 0.000 0.457 195 H N 0.178 119.442 119.070 0.323 0.000 2.319 195 H HA -0.134 4.422 4.556 -0.001 0.000 0.299 195 H C 2.413 177.933 175.328 0.320 0.000 1.092 195 H CA 1.062 57.305 56.048 0.325 0.000 1.302 195 H CB -0.306 29.644 29.762 0.314 0.000 1.373 195 H HN 0.509 nan 8.280 nan 0.000 0.497 196 G N 0.171 109.238 108.800 0.446 0.000 2.418 196 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.217 196 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.217 196 G C 1.552 176.625 174.900 0.289 0.000 1.158 196 G CA 0.914 46.208 45.100 0.324 0.000 0.771 196 G HN 0.451 nan 8.290 nan 0.000 0.545 197 Y N 0.215 120.656 120.300 0.236 0.000 2.114 197 Y HA -0.187 4.363 4.550 -0.001 0.000 0.284 197 Y C 2.456 178.526 175.900 0.283 0.000 1.143 197 Y CA 1.624 59.853 58.100 0.215 0.000 1.135 197 Y CB -0.670 37.903 38.460 0.188 0.000 0.980 197 Y HN 0.224 nan 8.280 nan 0.000 0.499 198 Y N 0.573 120.837 120.300 -0.059 0.000 2.114 198 Y HA -0.231 4.319 4.550 -0.001 0.000 0.284 198 Y C 2.286 178.192 175.900 0.011 0.000 1.143 198 Y CA 2.048 60.080 58.100 -0.113 0.000 1.135 198 Y CB -0.703 37.828 38.460 0.119 0.000 0.980 198 Y HN 0.201 nan 8.280 nan 0.000 0.499 199 I N -0.398 120.206 120.570 0.056 0.000 2.286 199 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 199 I C 2.577 178.661 176.117 -0.056 0.000 1.115 199 I CA 1.397 62.669 61.300 -0.047 0.000 1.392 199 I CB -0.968 37.065 38.000 0.054 0.000 1.065 199 I HN 0.361 nan 8.210 nan 0.000 0.418 200 G N -0.065 108.721 108.800 -0.023 0.000 2.422 200 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 200 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 200 G C 1.600 176.489 174.900 -0.018 0.000 1.140 200 G CA 0.470 45.557 45.100 -0.022 0.000 0.775 200 G HN 0.376 nan 8.290 nan 0.000 0.545 201 Y N 1.590 121.733 120.300 -0.261 0.000 2.145 201 Y HA -0.046 4.504 4.550 -0.001 0.000 0.286 201 Y C 2.645 178.406 175.900 -0.231 0.000 1.145 201 Y CA 1.911 59.836 58.100 -0.292 0.000 1.148 201 Y CB 0.037 38.208 38.460 -0.481 0.000 0.981 201 Y HN -0.030 nan 8.280 nan 0.000 0.507 202 K N -0.383 119.845 120.400 -0.286 0.000 2.147 202 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 202 K C 1.983 178.438 176.600 -0.241 0.000 1.049 202 K CA 1.529 57.615 56.287 -0.335 0.000 0.936 202 K CB -1.011 31.302 32.500 -0.312 0.000 0.722 202 K HN 0.526 nan 8.250 nan 0.000 0.446 203 Y N 2.438 122.579 120.300 -0.264 0.000 2.114 203 Y HA -0.224 4.325 4.550 -0.000 0.000 0.284 203 Y C 2.176 177.939 175.900 -0.228 0.000 1.143 203 Y CA 1.700 59.670 58.100 -0.217 0.000 1.135 203 Y CB -0.291 38.046 38.460 -0.205 0.000 0.980 203 Y HN 0.108 nan 8.280 nan 0.000 0.499 204 Q N -0.041 119.543 119.800 -0.361 0.000 2.170 204 Q HA -0.170 4.170 4.340 -0.001 0.000 0.203 204 Q C 2.329 178.086 176.000 -0.406 0.000 0.976 204 Q CA 1.914 57.467 55.803 -0.418 0.000 0.858 204 Q CB -0.175 28.415 28.738 -0.247 0.000 0.907 204 Q HN 0.585 nan 8.270 nan 0.000 0.433 205 I N 0.305 120.615 120.570 -0.433 0.000 2.315 205 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 205 I C 2.298 178.244 176.117 -0.287 0.000 1.117 205 I CA 0.751 61.833 61.300 -0.362 0.000 1.404 205 I CB -0.291 37.467 38.000 -0.403 0.000 1.071 205 I HN 0.150 nan 8.210 nan 0.000 0.419 206 A N 0.790 123.423 122.820 -0.311 0.000 1.968 206 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 206 A C 2.298 179.717 177.584 -0.275 0.000 1.169 206 A CA 1.006 52.889 52.037 -0.257 0.000 0.638 206 A CB -0.601 18.259 19.000 -0.234 0.000 0.812 206 A HN 0.336 nan 8.150 nan 0.000 0.446 207 L N -0.341 120.648 121.223 -0.390 0.000 2.012 207 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 207 L C 2.683 179.436 176.870 -0.196 0.000 1.073 207 L CA 1.308 55.950 54.840 -0.329 0.000 0.748 207 L CB -0.541 41.271 42.059 -0.411 0.000 0.891 207 L HN 0.426 nan 8.230 nan 0.000 0.431 208 Q N 0.328 120.017 119.800 -0.184 0.000 2.368 208 Q HA -0.220 4.120 4.340 -0.001 0.000 0.210 208 Q C 1.663 177.601 176.000 -0.103 0.000 0.982 208 Q CA 1.351 57.080 55.803 -0.124 0.000 0.884 208 Q CB -0.372 28.294 28.738 -0.120 0.000 0.933 208 Q HN 0.524 nan 8.270 nan 0.000 0.460 209 K N -0.193 120.137 120.400 -0.117 0.000 2.374 209 K HA 0.223 4.542 4.320 -0.001 0.000 0.196 209 K C 0.527 177.078 176.600 -0.082 0.000 1.023 209 K CA -0.065 56.166 56.287 -0.093 0.000 1.103 209 K CB 0.487 32.929 32.500 -0.097 0.000 0.848 209 K HN 0.066 nan 8.250 nan 0.000 0.528 210 L N 0.769 121.939 121.223 -0.089 0.000 2.400 210 L HA 0.248 4.587 4.340 -0.001 0.000 0.264 210 L C 0.705 177.542 176.870 -0.055 0.000 1.061 210 L CA -0.918 53.879 54.840 -0.072 0.000 0.799 210 L CB 1.269 43.279 42.059 -0.081 0.000 1.240 210 L HN 0.036 nan 8.230 nan 0.000 0.461 211 S N 0.017 115.691 115.700 -0.044 0.000 2.593 211 S HA 0.254 4.724 4.470 -0.001 0.000 0.269 211 S C 1.004 175.586 174.600 -0.029 0.000 1.334 211 S CA -0.124 58.056 58.200 -0.034 0.000 1.015 211 S CB 1.416 64.599 63.200 -0.028 0.000 0.912 211 S HN 0.698 nan 8.310 nan 0.000 0.541 212 A N 1.314 124.120 122.820 -0.024 0.000 1.940 212 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 212 A C 1.982 179.557 177.584 -0.014 0.000 1.176 212 A CA 1.581 53.607 52.037 -0.018 0.000 0.631 212 A CB -0.931 18.059 19.000 -0.016 0.000 0.814 212 A HN 0.888 nan 8.150 nan 0.000 0.446 213 I N -0.113 120.448 120.570 -0.015 0.000 2.439 213 I HA -0.127 4.042 4.170 -0.001 0.000 0.251 213 I C 2.053 178.164 176.117 -0.011 0.000 1.139 213 I CA 1.522 62.814 61.300 -0.012 0.000 1.438 213 I CB -0.312 37.680 38.000 -0.013 0.000 1.085 213 I HN 0.429 nan 8.210 nan 0.000 0.427 214 E N -0.169 120.021 120.200 -0.016 0.000 2.152 214 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 214 E C 2.282 178.879 176.600 -0.005 0.000 0.983 214 E CA 0.755 57.144 56.400 -0.018 0.000 0.818 214 E CB -0.047 29.634 29.700 -0.032 0.000 0.758 214 E HN 0.446 nan 8.360 nan 0.000 0.467 215 R N 0.650 121.147 120.500 -0.005 0.000 2.092 215 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 215 R C 2.170 178.493 176.300 0.039 0.000 1.119 215 R CA 0.961 57.071 56.100 0.017 0.000 0.970 215 R CB -0.013 30.290 30.300 0.005 0.000 0.864 215 R HN 0.089 nan 8.270 nan 0.000 0.440 216 E N 0.987 121.194 120.200 0.013 0.000 2.047 216 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 216 E C 1.896 178.506 176.600 0.017 0.000 0.987 216 E CA 1.232 57.633 56.400 0.001 0.000 0.799 216 E CB -0.059 29.635 29.700 -0.009 0.000 0.752 216 E HN 0.449 nan 8.360 nan 0.000 0.449 217 E N 0.740 120.955 120.200 0.025 0.000 2.085 217 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 217 E C 2.355 179.012 176.600 0.095 0.000 0.994 217 E CA 0.787 57.213 56.400 0.042 0.000 0.801 217 E CB -0.175 29.535 29.700 0.016 0.000 0.743 217 E HN 0.184 nan 8.360 nan 0.000 0.453 218 L N 0.934 122.219 121.223 0.103 0.000 2.093 218 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 218 L C 2.655 179.694 176.870 0.282 0.000 1.085 218 L CA 1.117 56.077 54.840 0.201 0.000 0.755 218 L CB -0.343 41.842 42.059 0.209 0.000 0.904 218 L HN 0.088 nan 8.230 nan 0.000 0.435 219 K N 0.475 120.972 120.400 0.161 0.000 2.002 219 K HA -0.244 4.075 4.320 -0.001 0.000 0.209 219 K C 2.190 178.751 176.600 -0.066 0.000 1.048 219 K CA 1.491 57.745 56.287 -0.055 0.000 0.930 219 K CB -0.142 32.202 32.500 -0.260 0.000 0.714 219 K HN 0.059 nan 8.250 nan 0.000 0.438 220 L N 0.957 122.174 121.223 -0.010 0.000 2.046 220 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 220 L C 2.112 179.017 176.870 0.058 0.000 1.077 220 L CA 1.592 56.429 54.840 -0.006 0.000 0.747 220 L CB -0.802 41.264 42.059 0.012 0.000 0.896 220 L HN 0.291 nan 8.230 nan 0.000 0.432 221 F N 0.455 120.406 119.950 0.002 0.000 2.091 221 F HA -0.297 4.229 4.527 -0.000 0.000 0.299 221 F C 2.308 178.139 175.800 0.052 0.000 1.103 221 F CA 1.878 59.892 58.000 0.023 0.000 1.228 221 F CB -0.840 38.172 39.000 0.020 0.000 0.984 221 F HN 0.161 nan 8.300 nan 0.000 0.477 222 A N 0.884 123.745 122.820 0.069 0.000 1.892 222 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 222 A C 2.348 179.970 177.584 0.064 0.000 1.188 222 A CA 2.160 54.236 52.037 0.065 0.000 0.631 222 A CB -1.347 17.819 19.000 0.277 0.000 0.822 222 A HN 0.535 nan 8.150 nan 0.000 0.447 223 L N -0.893 120.319 121.223 -0.018 0.000 2.083 223 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 223 L C 2.155 178.940 176.870 -0.143 0.000 1.083 223 L CA 1.737 56.521 54.840 -0.094 0.000 0.752 223 L CB -0.781 41.201 42.059 -0.128 0.000 0.899 223 L HN 0.333 nan 8.230 nan 0.000 0.433 224 D N -0.143 120.164 120.400 -0.156 0.000 2.144 224 D HA -0.182 4.458 4.640 -0.001 0.000 0.199 224 D C 1.958 178.137 176.300 -0.202 0.000 0.984 224 D CA 0.875 54.779 54.000 -0.159 0.000 0.834 224 D CB -0.003 40.721 40.800 -0.127 0.000 0.955 224 D HN 0.092 nan 8.370 nan 0.000 0.465 225 L N 0.108 121.142 121.223 -0.314 0.000 2.095 225 L HA 0.043 4.383 4.340 -0.001 0.000 0.204 225 L C 1.805 178.580 176.870 -0.158 0.000 1.080 225 L CA 1.103 55.808 54.840 -0.224 0.000 0.759 225 L CB -0.562 41.311 42.059 -0.310 0.000 0.914 225 L HN 0.040 nan 8.230 nan 0.000 0.439 226 L N -0.851 120.207 121.223 -0.275 0.000 2.042 226 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 226 L C 2.242 178.910 176.870 -0.336 0.000 1.076 226 L CA 1.876 56.311 54.840 -0.675 0.000 0.749 226 L CB -0.514 41.097 42.059 -0.746 0.000 0.893 226 L HN 0.253 nan 8.230 nan 0.000 0.432 227 M N -0.931 118.562 119.600 -0.179 0.000 2.200 227 M HA -0.142 4.338 4.480 -0.001 0.000 0.265 227 M C 2.211 178.538 176.300 0.045 0.000 1.066 227 M CA 1.403 56.692 55.300 -0.018 0.000 1.127 227 M CB -1.203 31.367 32.600 -0.050 0.000 1.379 227 M HN 0.437 nan 8.290 nan 0.000 0.420 228 E N 0.647 120.836 120.200 -0.018 0.000 2.110 228 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 228 E C 2.005 178.618 176.600 0.021 0.000 0.988 228 E CA 0.960 57.361 56.400 0.002 0.000 0.804 228 E CB 0.085 29.777 29.700 -0.013 0.000 0.745 228 E HN 0.466 nan 8.360 nan 0.000 0.458 229 L N -0.186 121.046 121.223 0.014 0.000 2.209 229 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 229 L C 2.430 179.405 176.870 0.176 0.000 1.094 229 L CA 0.552 55.431 54.840 0.065 0.000 0.790 229 L CB -0.465 41.627 42.059 0.056 0.000 0.932 229 L HN 0.233 nan 8.230 nan 0.000 0.447 230 Y N 1.557 121.869 120.300 0.021 0.000 2.145 230 Y HA -0.277 4.273 4.550 -0.001 0.000 0.286 230 Y C 2.281 178.248 175.900 0.112 0.000 1.145 230 Y CA 1.713 59.878 58.100 0.108 0.000 1.148 230 Y CB -0.236 38.233 38.460 0.014 0.000 0.981 230 Y HN 0.215 nan 8.280 nan 0.000 0.507 231 D N -0.445 119.934 120.400 -0.034 0.000 2.178 231 D HA -0.196 4.443 4.640 -0.001 0.000 0.202 231 D C 1.850 178.098 176.300 -0.086 0.000 0.974 231 D CA 1.194 55.118 54.000 -0.126 0.000 0.841 231 D CB -0.552 40.247 40.800 -0.001 0.000 0.953 231 D HN 0.471 nan 8.370 nan 0.000 0.478 232 N N 1.116 119.800 118.700 -0.025 0.000 2.331 232 N HA -0.169 4.571 4.740 -0.001 0.000 0.180 232 N C 1.485 176.998 175.510 0.004 0.000 1.019 232 N CA 0.718 53.764 53.050 -0.008 0.000 0.881 232 N CB 0.292 38.774 38.487 -0.008 0.000 0.972 232 N HN 0.009 nan 8.380 nan 0.000 0.435 233 E N 0.228 120.420 120.200 -0.013 0.000 2.299 233 E HA 0.080 4.430 4.350 -0.001 0.000 0.193 233 E C 1.879 178.471 176.600 -0.013 0.000 0.998 233 E CA 0.195 56.599 56.400 0.006 0.000 0.851 233 E CB -0.006 29.682 29.700 -0.021 0.000 0.795 233 E HN 0.274 nan 8.360 nan 0.000 0.492 234 I N 0.616 121.103 120.570 -0.138 0.000 2.233 234 I HA -0.180 3.990 4.170 -0.001 0.000 0.243 234 I C 2.094 178.178 176.117 -0.055 0.000 1.093 234 I CA 1.217 62.413 61.300 -0.173 0.000 1.380 234 I CB -0.828 37.011 38.000 -0.270 0.000 1.067 234 I HN 0.173 nan 8.210 nan 0.000 0.413 235 R N -0.453 120.041 120.500 -0.009 0.000 2.096 235 R HA -0.228 4.111 4.340 -0.001 0.000 0.235 235 R C 2.345 178.707 176.300 0.102 0.000 1.127 235 R CA 1.440 57.562 56.100 0.036 0.000 0.968 235 R CB -0.602 29.724 30.300 0.044 0.000 0.861 235 R HN 0.299 nan 8.270 nan 0.000 0.440 236 Y N 1.679 121.981 120.300 0.003 0.000 2.200 236 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 236 Y C 2.256 178.216 175.900 0.100 0.000 1.137 236 Y CA 1.708 59.847 58.100 0.064 0.000 1.163 236 Y CB -0.325 38.161 38.460 0.043 0.000 0.988 236 Y HN -0.079 nan 8.280 nan 0.000 0.518 237 T N 0.638 115.228 114.554 0.060 0.000 2.668 237 T HA -0.209 4.141 4.350 -0.001 0.000 0.262 237 T C 1.572 176.249 174.700 -0.037 0.000 1.045 237 T CA 1.704 63.771 62.100 -0.056 0.000 1.152 237 T CB -0.431 68.333 68.868 -0.173 0.000 0.864 237 T HN 0.656 nan 8.240 nan 0.000 0.419 238 E N 1.324 121.493 120.200 -0.051 0.000 2.472 238 E HA 0.097 4.447 4.350 -0.001 0.000 0.200 238 E C 1.883 178.480 176.600 -0.006 0.000 1.046 238 E CA 0.760 57.139 56.400 -0.036 0.000 0.871 238 E CB -0.118 29.553 29.700 -0.048 0.000 0.806 238 E HN 0.497 nan 8.360 nan 0.000 0.533 239 A N 0.881 123.703 122.820 0.003 0.000 1.942 239 A HA 0.131 4.450 4.320 -0.001 0.000 0.209 239 A C 1.963 179.536 177.584 -0.019 0.000 1.214 239 A CA 0.131 52.172 52.037 0.007 0.000 0.686 239 A CB -0.156 18.870 19.000 0.042 0.000 0.871 239 A HN 0.256 nan 8.150 nan 0.000 0.460 240 L N -1.636 119.560 121.223 -0.045 0.000 2.095 240 L HA 0.106 4.446 4.340 -0.001 0.000 0.204 240 L C 1.316 178.121 176.870 -0.109 0.000 1.080 240 L CA 1.656 56.413 54.840 -0.138 0.000 0.759 240 L CB -0.506 41.397 42.059 -0.261 0.000 0.914 240 L HN 0.427 nan 8.230 nan 0.000 0.439 241 Y N -0.291 119.932 120.300 -0.127 0.000 2.537 241 Y HA 0.380 4.929 4.550 -0.001 0.000 0.303 241 Y C 1.931 177.767 175.900 -0.107 0.000 1.176 241 Y CA -0.071 57.987 58.100 -0.069 0.000 1.273 241 Y CB -1.251 37.185 38.460 -0.040 0.000 1.110 241 Y HN 0.221 nan 8.280 nan 0.000 0.518 242 A N 1.205 124.030 122.820 0.009 0.000 1.849 242 A HA -0.277 4.043 4.320 -0.001 0.000 0.216 242 A C 1.737 179.272 177.584 -0.083 0.000 1.225 242 A CA 1.922 53.936 52.037 -0.038 0.000 0.653 242 A CB -0.847 18.124 19.000 -0.049 0.000 0.844 242 A HN 0.603 nan 8.150 nan 0.000 0.453 243 E N 0.305 120.437 120.200 -0.114 0.000 2.888 243 E HA 0.095 4.444 4.350 -0.001 0.000 0.271 243 E C 0.573 177.026 176.600 -0.246 0.000 1.527 243 E CA 0.747 57.055 56.400 -0.154 0.000 1.700 243 E CB -0.663 28.954 29.700 -0.138 0.000 1.410 243 E HN 0.647 nan 8.360 nan 0.000 0.445 244 T N -4.754 109.622 114.554 -0.297 0.000 3.048 244 T HA 0.310 4.660 4.350 -0.001 0.000 0.254 244 T C 1.606 175.899 174.700 -0.679 0.000 0.942 244 T CA 0.360 62.084 62.100 -0.626 0.000 0.931 244 T CB 0.393 68.904 68.868 -0.595 0.000 1.220 244 T HN 0.438 nan 8.240 nan 0.000 0.503 245 G N 0.515 109.119 108.800 -0.326 0.000 2.162 245 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.260 245 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.260 245 G C 0.683 175.524 174.900 -0.098 0.000 0.976 245 G CA 0.395 45.368 45.100 -0.212 0.000 0.655 245 G HN 0.481 nan 8.290 nan 0.000 0.533 246 W N -0.078 121.191 121.300 -0.051 0.000 2.812 246 W HA 0.257 4.917 4.660 -0.001 0.000 0.263 246 W C 2.093 178.384 176.519 -0.379 0.000 1.284 246 W CA 0.396 57.646 57.345 -0.158 0.000 1.430 246 W CB -1.052 28.373 29.460 -0.059 0.000 1.088 246 W HN 0.164 nan 8.180 nan 0.000 0.623 247 V N 2.213 122.071 119.914 -0.094 0.000 2.352 247 V HA -0.439 3.681 4.120 -0.001 0.000 0.263 247 V C 1.865 177.786 176.094 -0.287 0.000 1.103 247 V CA 2.574 64.716 62.300 -0.264 0.000 1.099 247 V CB -1.179 30.562 31.823 -0.136 0.000 0.685 247 V HN 0.166 nan 8.190 nan 0.000 0.455 248 N N 0.441 119.040 118.700 -0.168 0.000 2.069 248 N HA -0.160 4.580 4.740 -0.001 0.000 0.191 248 N C 1.399 176.803 175.510 -0.176 0.000 1.031 248 N CA 1.840 54.815 53.050 -0.125 0.000 0.852 248 N CB -0.489 37.970 38.487 -0.046 0.000 1.018 248 N HN 0.638 nan 8.380 nan 0.000 0.423 249 D N -0.069 120.190 120.400 -0.234 0.000 2.097 249 D HA -0.097 4.542 4.640 -0.001 0.000 0.195 249 D C 1.929 177.914 176.300 -0.526 0.000 0.989 249 D CA 0.788 54.633 54.000 -0.258 0.000 0.827 249 D CB -0.407 40.314 40.800 -0.132 0.000 0.966 249 D HN 0.006 nan 8.370 nan 0.000 0.456 250 V N 0.891 120.202 119.914 -1.005 0.000 2.287 250 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 250 V C 2.154 178.022 176.094 -0.375 0.000 1.053 250 V CA 1.725 63.444 62.300 -0.969 0.000 1.027 250 V CB -0.506 30.602 31.823 -1.193 0.000 0.646 250 V HN 0.199 nan 8.190 nan 0.000 0.447 251 K N 0.363 120.585 120.400 -0.298 0.000 2.103 251 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 251 K C 2.296 178.867 176.600 -0.048 0.000 1.048 251 K CA 1.535 57.739 56.287 -0.138 0.000 0.930 251 K CB -0.437 31.998 32.500 -0.108 0.000 0.716 251 K HN 0.497 nan 8.250 nan 0.000 0.444 252 A N 0.754 123.551 122.820 -0.038 0.000 1.969 252 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 252 A C 1.936 179.603 177.584 0.138 0.000 1.169 252 A CA 0.980 53.041 52.037 0.040 0.000 0.635 252 A CB -0.509 18.518 19.000 0.045 0.000 0.810 252 A HN 0.294 nan 8.150 nan 0.000 0.445 253 F N 1.240 121.171 119.950 -0.031 0.000 2.163 253 F HA -0.081 4.446 4.527 -0.001 0.000 0.297 253 F C 1.868 177.765 175.800 0.160 0.000 1.094 253 F CA 1.436 59.495 58.000 0.099 0.000 1.290 253 F CB -0.354 38.734 39.000 0.147 0.000 1.017 253 F HN 0.236 nan 8.300 nan 0.000 0.483 254 L N -1.233 120.040 121.223 0.085 0.000 2.141 254 L HA -0.061 4.279 4.340 -0.001 0.000 0.209 254 L C 2.163 179.110 176.870 0.128 0.000 1.094 254 L CA 1.121 56.001 54.840 0.066 0.000 0.763 254 L CB -2.379 39.714 42.059 0.056 0.000 0.908 254 L HN 0.105 nan 8.230 nan 0.000 0.437 255 C N -1.042 118.202 119.300 -0.093 0.000 2.450 255 C HA -0.084 4.376 4.460 -0.001 0.000 0.279 255 C C 2.683 177.554 174.990 -0.198 0.000 1.335 255 C CA 0.375 59.083 59.018 -0.517 0.000 1.749 255 C CB -1.080 26.282 27.740 -0.630 0.000 1.963 255 C HN 0.692 nan 8.230 nan 0.000 0.501 256 Y N 2.817 123.017 120.300 -0.167 0.000 2.181 256 Y HA -0.121 4.429 4.550 -0.000 0.000 0.288 256 Y C 2.243 178.040 175.900 -0.172 0.000 1.146 256 Y CA 1.771 59.797 58.100 -0.123 0.000 1.164 256 Y CB -0.544 37.859 38.460 -0.095 0.000 0.982 256 Y HN 0.333 nan 8.280 nan 0.000 0.515 257 N N 0.177 118.732 118.700 -0.241 0.000 2.354 257 N HA -0.053 4.687 4.740 -0.001 0.000 0.179 257 N C 1.910 177.353 175.510 -0.113 0.000 1.021 257 N CA 1.016 53.863 53.050 -0.338 0.000 0.887 257 N CB -0.392 37.824 38.487 -0.452 0.000 0.974 257 N HN 0.476 nan 8.380 nan 0.000 0.437 258 A N 1.510 124.295 122.820 -0.059 0.000 1.969 258 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 258 A C 1.995 179.484 177.584 -0.158 0.000 1.169 258 A CA 1.170 53.022 52.037 -0.308 0.000 0.635 258 A CB -0.618 18.045 19.000 -0.560 0.000 0.810 258 A HN 0.373 nan 8.150 nan 0.000 0.445 259 N N -0.612 118.024 118.700 -0.105 0.000 2.216 259 N HA -0.095 4.644 4.740 -0.001 0.000 0.183 259 N C 1.545 177.001 175.510 -0.090 0.000 1.017 259 N CA 0.831 53.847 53.050 -0.056 0.000 0.861 259 N CB -0.039 38.422 38.487 -0.043 0.000 0.986 259 N HN 0.237 nan 8.380 nan 0.000 0.428 260 K N 1.386 121.674 120.400 -0.188 0.000 2.057 260 K HA -0.026 4.294 4.320 -0.001 0.000 0.207 260 K C 2.073 178.647 176.600 -0.043 0.000 1.049 260 K CA 0.808 56.995 56.287 -0.166 0.000 0.931 260 K CB -0.447 31.875 32.500 -0.297 0.000 0.714 260 K HN 0.140 nan 8.250 nan 0.000 0.440 261 A N 1.512 124.326 122.820 -0.011 0.000 1.940 261 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 261 A C 2.313 179.971 177.584 0.123 0.000 1.176 261 A CA 1.261 53.364 52.037 0.109 0.000 0.631 261 A CB -0.600 18.526 19.000 0.211 0.000 0.814 261 A HN 0.185 nan 8.150 nan 0.000 0.446 262 L N -1.092 120.194 121.223 0.107 0.000 2.109 262 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 262 L C 2.743 179.653 176.870 0.066 0.000 1.086 262 L CA 0.843 55.765 54.840 0.138 0.000 0.760 262 L CB -0.523 41.631 42.059 0.158 0.000 0.910 262 L HN 0.322 nan 8.230 nan 0.000 0.437 263 M N -0.317 119.313 119.600 0.051 0.000 2.108 263 M HA -0.222 4.258 4.480 -0.001 0.000 0.261 263 M C 1.814 178.141 176.300 0.046 0.000 1.066 263 M CA 1.723 57.053 55.300 0.050 0.000 1.107 263 M CB -1.582 31.041 32.600 0.039 0.000 1.356 263 M HN 0.354 nan 8.290 nan 0.000 0.406 264 N N 0.177 118.909 118.700 0.053 0.000 2.443 264 N HA -0.078 4.662 4.740 -0.001 0.000 0.184 264 N C 1.415 176.914 175.510 -0.019 0.000 1.037 264 N CA 0.529 53.624 53.050 0.074 0.000 0.896 264 N CB 0.011 38.559 38.487 0.103 0.000 0.959 264 N HN 0.333 nan 8.380 nan 0.000 0.442 265 L N -1.009 120.134 121.223 -0.133 0.000 2.640 265 L HA 0.243 4.583 4.340 -0.001 0.000 0.230 265 L C 1.056 177.694 176.870 -0.387 0.000 1.123 265 L CA -0.082 54.576 54.840 -0.304 0.000 0.900 265 L CB 0.377 42.061 42.059 -0.625 0.000 1.146 265 L HN 0.141 nan 8.230 nan 0.000 0.484 266 G N -0.759 107.921 108.800 -0.201 0.000 2.132 266 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.228 266 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.228 266 G C -0.309 174.630 174.900 0.066 0.000 1.000 266 G CA -0.388 44.664 45.100 -0.081 0.000 0.693 266 G HN 0.123 nan 8.290 nan 0.000 0.515 267 Y N 0.140 120.479 120.300 0.066 0.000 2.567 267 Y HA 0.693 5.243 4.550 -0.001 0.000 0.333 267 Y C 0.738 176.653 175.900 0.024 0.000 1.106 267 Y CA -2.183 55.943 58.100 0.043 0.000 1.157 267 Y CB 0.768 39.254 38.460 0.043 0.000 1.277 267 Y HN 0.086 nan 8.280 nan 0.000 0.490 268 E N 0.475 120.784 120.200 0.182 0.000 2.345 268 E HA 0.468 4.818 4.350 -0.001 0.000 0.259 268 E C -0.310 176.322 176.600 0.053 0.000 1.117 268 E CA -0.607 55.843 56.400 0.083 0.000 0.913 268 E CB 1.013 30.735 29.700 0.037 0.000 1.057 268 E HN 0.682 nan 8.360 nan 0.000 0.432 269 A N 1.425 124.262 122.820 0.029 0.000 2.520 269 A HA 0.004 4.323 4.320 -0.001 0.000 0.235 269 A C 0.831 178.395 177.584 -0.034 0.000 1.065 269 A CA -0.014 52.031 52.037 0.014 0.000 0.764 269 A CB 0.121 19.135 19.000 0.023 0.000 1.002 269 A HN 0.533 nan 8.150 nan 0.000 0.502 270 L N 1.452 122.638 121.223 -0.062 0.000 2.388 270 L HA 0.435 4.775 4.340 -0.001 0.000 0.209 270 L C -0.059 176.574 176.870 -0.395 0.000 1.061 270 L CA 0.957 55.637 54.840 -0.265 0.000 0.834 270 L CB -0.173 41.639 42.059 -0.412 0.000 1.029 270 L HN 0.558 nan 8.230 nan 0.000 0.473 271 F N 2.409 122.272 119.950 -0.144 0.000 2.420 271 F HA 0.506 5.033 4.527 -0.001 0.000 0.342 271 F C -1.806 173.963 175.800 -0.052 0.000 1.113 271 F CA -2.748 55.183 58.000 -0.115 0.000 1.059 271 F CB 0.073 38.994 39.000 -0.133 0.000 1.128 271 F HN -0.032 nan 8.300 nan 0.000 0.475 272 P HA 0.033 nan 4.420 nan 0.000 0.270 272 P C -2.122 175.244 177.300 0.110 0.000 1.223 272 P CA -1.104 62.044 63.100 0.080 0.000 0.785 272 P CB 0.634 32.365 31.700 0.051 0.000 0.923 273 P HA -0.208 nan 4.420 nan 0.000 0.217 273 P C 1.340 178.696 177.300 0.093 0.000 1.148 273 P CA 1.702 64.862 63.100 0.099 0.000 0.828 273 P CB -0.069 31.680 31.700 0.081 0.000 0.783 274 E N 0.231 120.479 120.200 0.079 0.000 2.118 274 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 274 E C 1.894 178.542 176.600 0.080 0.000 0.992 274 E CA 1.166 57.609 56.400 0.070 0.000 0.804 274 E CB -0.857 28.879 29.700 0.060 0.000 0.741 274 E HN 0.261 nan 8.360 nan 0.000 0.458 275 M N 0.155 119.816 119.600 0.103 0.000 2.495 275 M HA 0.221 4.700 4.480 -0.001 0.000 0.237 275 M C 1.024 177.376 176.300 0.086 0.000 1.131 275 M CA 0.459 55.823 55.300 0.107 0.000 1.032 275 M CB 0.848 33.550 32.600 0.171 0.000 1.513 275 M HN 0.195 nan 8.290 nan 0.000 0.488 276 A N 0.038 122.923 122.820 0.110 0.000 2.855 276 A HA 0.209 4.529 4.320 -0.001 0.000 0.301 276 A C -0.461 177.203 177.584 0.134 0.000 1.076 276 A CA -0.348 51.773 52.037 0.141 0.000 1.004 276 A CB -0.125 18.993 19.000 0.198 0.000 1.152 276 A HN 0.148 nan 8.150 nan 0.000 0.531 277 D N 1.321 121.774 120.400 0.088 0.000 2.499 277 D HA 0.365 5.005 4.640 -0.001 0.000 0.225 277 D C -0.259 176.069 176.300 0.047 0.000 1.124 277 D CA 0.161 54.197 54.000 0.061 0.000 0.938 277 D CB 0.601 41.435 40.800 0.057 0.000 1.014 277 D HN 0.078 nan 8.370 nan 0.000 0.517 278 V N 3.271 123.196 119.914 0.017 0.000 2.732 278 V HA 0.124 4.244 4.120 -0.001 0.000 0.297 278 V C 1.135 177.248 176.094 0.032 0.000 1.060 278 V CA -0.911 61.420 62.300 0.052 0.000 1.038 278 V CB 1.051 32.925 31.823 0.086 0.000 1.003 278 V HN 0.509 nan 8.190 nan 0.000 0.481 279 N N 5.789 124.530 118.700 0.067 0.000 2.374 279 N HA -0.015 4.725 4.740 -0.001 0.000 0.269 279 N C -1.181 174.337 175.510 0.014 0.000 1.310 279 N CA -0.949 52.132 53.050 0.051 0.000 0.877 279 N CB 0.864 39.400 38.487 0.081 0.000 1.096 279 N HN 0.471 nan 8.380 nan 0.000 0.484 280 P HA -0.241 nan 4.420 nan 0.000 0.217 280 P C 0.831 178.123 177.300 -0.014 0.000 1.148 280 P CA 1.235 64.332 63.100 -0.004 0.000 0.828 280 P CB 0.090 31.793 31.700 0.006 0.000 0.783 281 A N 0.214 123.026 122.820 -0.014 0.000 1.908 281 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 281 A C 2.400 179.942 177.584 -0.071 0.000 1.181 281 A CA 1.551 53.568 52.037 -0.035 0.000 0.627 281 A CB -1.488 17.497 19.000 -0.024 0.000 0.818 281 A HN 0.148 nan 8.150 nan 0.000 0.445 282 I N -0.313 120.203 120.570 -0.090 0.000 2.202 282 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 282 I C 2.170 178.222 176.117 -0.107 0.000 1.091 282 I CA 1.106 62.299 61.300 -0.178 0.000 1.368 282 I CB -0.402 37.435 38.000 -0.271 0.000 1.058 282 I HN 0.260 nan 8.210 nan 0.000 0.410 283 L N 0.643 121.842 121.223 -0.041 0.000 2.353 283 L HA -0.173 4.166 4.340 -0.001 0.000 0.220 283 L C 2.698 179.580 176.870 0.020 0.000 1.133 283 L CA 0.863 55.718 54.840 0.024 0.000 0.798 283 L CB -0.700 41.353 42.059 -0.009 0.000 0.922 283 L HN 0.265 nan 8.230 nan 0.000 0.445 284 A N 0.083 122.893 122.820 -0.017 0.000 1.930 284 A HA 0.062 4.382 4.320 -0.001 0.000 0.215 284 A C 2.351 179.913 177.584 -0.037 0.000 1.176 284 A CA 1.107 53.131 52.037 -0.021 0.000 0.632 284 A CB -0.378 18.602 19.000 -0.032 0.000 0.819 284 A HN 0.331 nan 8.150 nan 0.000 0.445 285 A N -0.872 121.909 122.820 -0.064 0.000 2.252 285 A HA 0.474 4.794 4.320 -0.001 0.000 0.207 285 A C 0.786 178.331 177.584 -0.066 0.000 1.194 285 A CA 0.185 52.169 52.037 -0.089 0.000 0.809 285 A CB -0.435 18.481 19.000 -0.140 0.000 0.814 285 A HN 0.432 nan 8.150 nan 0.000 0.482 286 L N 0.000 121.219 121.223 -0.006 0.000 2.949 286 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 286 L CA 0.000 54.870 54.840 0.050 0.000 0.813 286 L CB 0.000 42.172 42.059 0.188 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502