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 2uul_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAKAGLAA ANALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 K N 2.850 123.195 120.400 -0.091 0.000 2.178 2 K HA 0.047 4.367 4.320 -0.000 0.000 0.256 2 K C -0.210 176.339 176.600 -0.086 0.000 1.258 2 K CA 1.048 57.288 56.287 -0.078 0.000 1.273 2 K CB -0.063 32.397 32.500 -0.066 0.000 0.834 2 K HN 0.563 nan 8.250 nan 0.000 0.447 3 T N 1.494 115.999 114.554 -0.081 0.000 2.907 3 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 3 T C -2.038 172.613 174.700 -0.082 0.000 1.043 3 T CA -2.201 59.849 62.100 -0.082 0.000 1.003 3 T CB 1.829 70.644 68.868 -0.090 0.000 1.084 3 T HN 0.110 nan 8.240 nan 0.000 0.483 4 P HA -0.133 nan 4.420 nan 0.000 0.217 4 P C 1.768 179.000 177.300 -0.114 0.000 1.162 4 P CA 1.275 64.314 63.100 -0.102 0.000 0.901 4 P CB -0.050 31.570 31.700 -0.133 0.000 0.793 5 L N -1.330 119.809 121.223 -0.140 0.000 2.017 5 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 5 L C 2.660 179.483 176.870 -0.079 0.000 1.073 5 L CA 2.523 57.290 54.840 -0.121 0.000 0.745 5 L CB -1.968 40.014 42.059 -0.127 0.000 0.894 5 L HN 0.181 nan 8.230 nan 0.000 0.432 6 T N -3.868 110.642 114.554 -0.073 0.000 2.812 6 T HA -0.178 4.172 4.350 -0.000 0.000 0.264 6 T C 1.518 176.185 174.700 -0.056 0.000 1.042 6 T CA 1.275 63.339 62.100 -0.061 0.000 1.140 6 T CB -0.335 68.496 68.868 -0.062 0.000 0.870 6 T HN 0.134 nan 8.240 nan 0.000 0.445 7 D N 2.069 122.433 120.400 -0.059 0.000 2.127 7 D HA -0.065 4.575 4.640 -0.000 0.000 0.190 7 D C 2.462 178.734 176.300 -0.046 0.000 1.000 7 D CA 1.886 55.856 54.000 -0.050 0.000 0.839 7 D CB -0.748 40.022 40.800 -0.050 0.000 0.955 7 D HN 0.529 nan 8.370 nan 0.000 0.446 8 A N -0.087 122.702 122.820 -0.052 0.000 1.873 8 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 8 A C 2.558 180.117 177.584 -0.040 0.000 1.193 8 A CA 2.005 54.014 52.037 -0.046 0.000 0.629 8 A CB -1.035 17.932 19.000 -0.055 0.000 0.826 8 A HN 0.200 nan 8.150 nan 0.000 0.447 9 V N -0.661 119.227 119.914 -0.043 0.000 2.332 9 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 9 V C 2.804 178.872 176.094 -0.043 0.000 1.055 9 V CA 2.331 64.606 62.300 -0.041 0.000 1.038 9 V CB -0.751 31.047 31.823 -0.041 0.000 0.651 9 V HN 0.620 nan 8.190 nan 0.000 0.450 10 S N -0.307 115.367 115.700 -0.043 0.000 2.356 10 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 10 S C 2.132 176.710 174.600 -0.036 0.000 1.032 10 S CA 2.190 60.366 58.200 -0.041 0.000 1.005 10 S CB -0.364 62.812 63.200 -0.040 0.000 0.867 10 S HN 0.806 nan 8.310 nan 0.000 0.449 11 T N 2.102 116.636 114.554 -0.032 0.000 2.708 11 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 11 T C 2.041 176.724 174.700 -0.028 0.000 1.037 11 T CA 1.278 63.362 62.100 -0.027 0.000 1.146 11 T CB -0.829 68.026 68.868 -0.022 0.000 0.865 11 T HN 0.457 nan 8.240 nan 0.000 0.435 12 A N 2.100 124.902 122.820 -0.031 0.000 1.873 12 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 12 A C 2.190 179.746 177.584 -0.048 0.000 1.193 12 A CA 2.213 54.231 52.037 -0.032 0.000 0.629 12 A CB -1.097 17.884 19.000 -0.033 0.000 0.826 12 A HN 0.490 nan 8.150 nan 0.000 0.447 13 D N -0.339 120.028 120.400 -0.056 0.000 2.144 13 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 13 D C 2.270 178.538 176.300 -0.052 0.000 0.984 13 D CA 1.835 55.795 54.000 -0.067 0.000 0.834 13 D CB -0.118 40.644 40.800 -0.065 0.000 0.955 13 D HN 0.490 nan 8.370 nan 0.000 0.465 14 S N -0.870 114.806 115.700 -0.040 0.000 2.447 14 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 14 S C 1.551 176.135 174.600 -0.028 0.000 1.006 14 S CA 0.667 58.848 58.200 -0.032 0.000 0.957 14 S CB -0.315 62.869 63.200 -0.026 0.000 0.773 14 S HN 0.326 nan 8.310 nan 0.000 0.507 15 Q N 0.498 120.281 119.800 -0.027 0.000 2.220 15 Q HA 0.414 4.754 4.340 -0.000 0.000 0.205 15 Q C 1.067 177.054 176.000 -0.023 0.000 0.865 15 Q CA 0.183 55.975 55.803 -0.019 0.000 0.960 15 Q CB 0.277 29.009 28.738 -0.010 0.000 1.097 15 Q HN 0.645 nan 8.270 nan 0.000 0.493 16 G N 2.432 111.208 108.800 -0.041 0.000 2.321 16 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.287 16 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.287 16 G C -0.181 174.683 174.900 -0.059 0.000 1.018 16 G CA 0.722 45.788 45.100 -0.057 0.000 0.855 16 G HN 0.427 nan 8.290 nan 0.000 0.507 17 R N -1.527 118.942 120.500 -0.052 0.000 2.740 17 R HA 0.753 5.093 4.340 -0.000 0.000 0.282 17 R C -0.117 176.164 176.300 -0.031 0.000 0.969 17 R CA -1.264 54.833 56.100 -0.004 0.000 0.918 17 R CB 1.258 31.584 30.300 0.043 0.000 1.175 17 R HN -0.032 nan 8.270 nan 0.000 0.464 18 F N 1.275 121.219 119.950 -0.011 0.000 2.586 18 F HA 0.067 4.594 4.527 -0.000 0.000 0.335 18 F C 0.947 176.737 175.800 -0.016 0.000 1.210 18 F CA -0.042 57.950 58.000 -0.013 0.000 1.359 18 F CB 0.443 39.437 39.000 -0.011 0.000 1.142 18 F HN 0.245 nan 8.300 nan 0.000 0.606 19 L N 2.302 123.634 121.223 0.182 0.000 2.462 19 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 19 L C 0.511 177.429 176.870 0.080 0.000 1.166 19 L CA -0.146 54.746 54.840 0.088 0.000 0.880 19 L CB 0.253 42.346 42.059 0.055 0.000 1.142 19 L HN 0.687 nan 8.230 nan 0.000 0.473 20 S N 1.087 116.813 115.700 0.044 0.000 2.738 20 S HA 0.211 4.680 4.470 -0.000 0.000 0.284 20 S C 1.326 175.929 174.600 0.005 0.000 1.146 20 S CA -0.110 58.107 58.200 0.029 0.000 0.997 20 S CB 1.599 64.816 63.200 0.028 0.000 1.081 20 S HN 0.723 nan 8.310 nan 0.000 0.553 21 S N 0.910 116.613 115.700 0.005 0.000 2.392 21 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 21 S C 1.756 176.353 174.600 -0.005 0.000 1.041 21 S CA 2.164 60.365 58.200 0.001 0.000 1.026 21 S CB -1.943 61.271 63.200 0.024 0.000 0.845 21 S HN 0.818 nan 8.310 nan 0.000 0.465 22 T N 2.440 116.996 114.554 0.004 0.000 2.597 22 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 22 T C 1.722 176.412 174.700 -0.017 0.000 1.053 22 T CA 2.143 64.245 62.100 0.003 0.000 1.165 22 T CB -0.737 68.134 68.868 0.004 0.000 0.863 22 T HN 0.610 nan 8.240 nan 0.000 0.427 23 E N 0.608 120.792 120.200 -0.027 0.000 2.160 23 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 23 E C 2.187 178.732 176.600 -0.091 0.000 0.991 23 E CA 0.637 57.009 56.400 -0.047 0.000 0.810 23 E CB -0.355 29.325 29.700 -0.034 0.000 0.742 23 E HN 0.464 nan 8.360 nan 0.000 0.466 24 I N 0.536 121.033 120.570 -0.123 0.000 2.179 24 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 24 I C 2.165 178.059 176.117 -0.371 0.000 1.088 24 I CA 1.443 62.575 61.300 -0.281 0.000 1.357 24 I CB -0.796 37.030 38.000 -0.289 0.000 1.051 24 I HN 0.218 nan 8.210 nan 0.000 0.409 25 Q N 0.298 120.029 119.800 -0.116 0.000 2.170 25 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 25 Q C 2.435 178.468 176.000 0.055 0.000 0.976 25 Q CA 1.262 57.114 55.803 0.081 0.000 0.858 25 Q CB -0.024 28.786 28.738 0.120 0.000 0.907 25 Q HN 0.355 nan 8.270 nan 0.000 0.433 26 V N 0.638 120.538 119.914 -0.023 0.000 2.261 26 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 26 V C 2.238 178.289 176.094 -0.071 0.000 1.047 26 V CA 1.926 64.204 62.300 -0.037 0.000 1.015 26 V CB -1.038 30.750 31.823 -0.058 0.000 0.642 26 V HN 0.445 nan 8.190 nan 0.000 0.446 27 A N -0.424 122.319 122.820 -0.128 0.000 1.908 27 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 27 A C 2.060 179.637 177.584 -0.012 0.000 1.181 27 A CA 1.951 53.873 52.037 -0.192 0.000 0.627 27 A CB -0.738 18.226 19.000 -0.060 0.000 0.818 27 A HN 0.430 nan 8.150 nan 0.000 0.445 28 F N 0.379 120.396 119.950 0.112 0.000 2.043 28 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 28 F C 2.720 178.570 175.800 0.082 0.000 1.121 28 F CA 0.850 58.941 58.000 0.152 0.000 1.199 28 F CB -1.403 37.652 39.000 0.093 0.000 0.968 28 F HN 0.264 nan 8.300 nan 0.000 0.478 29 G N -0.686 108.254 108.800 0.234 0.000 2.529 29 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.219 29 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.219 29 G C 1.775 176.696 174.900 0.034 0.000 1.177 29 G CA 1.440 46.600 45.100 0.100 0.000 0.773 29 G HN 0.272 nan 8.290 nan 0.000 0.573 30 R N 0.103 120.558 120.500 -0.075 0.000 2.070 30 R HA 0.008 4.348 4.340 -0.000 0.000 0.233 30 R C 2.328 178.553 176.300 -0.125 0.000 1.137 30 R CA 1.533 57.522 56.100 -0.185 0.000 0.945 30 R CB -1.040 29.014 30.300 -0.409 0.000 0.845 30 R HN 0.318 nan 8.270 nan 0.000 0.430 31 F N 1.030 121.027 119.950 0.079 0.000 2.161 31 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 31 F C 2.567 178.408 175.800 0.069 0.000 1.089 31 F CA 1.413 59.461 58.000 0.079 0.000 1.282 31 F CB -0.630 38.434 39.000 0.107 0.000 1.010 31 F HN 0.057 nan 8.300 nan 0.000 0.485 32 R N 0.680 121.322 120.500 0.236 0.000 2.073 32 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 32 R C 2.202 178.557 176.300 0.092 0.000 1.134 32 R CA 1.704 57.884 56.100 0.133 0.000 0.952 32 R CB -0.738 29.617 30.300 0.092 0.000 0.850 32 R HN 0.270 nan 8.270 nan 0.000 0.433 33 Q N 0.156 120.000 119.800 0.072 0.000 2.170 33 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 33 Q C 1.818 177.853 176.000 0.058 0.000 0.976 33 Q CA 1.989 57.820 55.803 0.047 0.000 0.858 33 Q CB -0.347 28.407 28.738 0.026 0.000 0.907 33 Q HN 0.388 nan 8.270 nan 0.000 0.433 34 A N 0.427 123.295 122.820 0.080 0.000 1.948 34 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 34 A C 2.277 179.909 177.584 0.080 0.000 1.177 34 A CA 2.655 54.745 52.037 0.089 0.000 0.636 34 A CB -1.292 17.791 19.000 0.138 0.000 0.815 34 A HN 0.499 nan 8.150 nan 0.000 0.449 35 K N -0.554 119.893 120.400 0.079 0.000 1.988 35 K HA -0.044 4.276 4.320 -0.000 0.000 0.221 35 K C 2.512 179.140 176.600 0.046 0.000 1.053 35 K CA 2.607 58.930 56.287 0.059 0.000 0.959 35 K CB -1.685 30.846 32.500 0.051 0.000 0.728 35 K HN 1.148 nan 8.250 nan 0.000 0.447 36 A N 0.804 123.647 122.820 0.039 0.000 1.892 36 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 36 A C 2.860 180.464 177.584 0.034 0.000 1.188 36 A CA 2.354 54.408 52.037 0.028 0.000 0.631 36 A CB -1.409 17.603 19.000 0.019 0.000 0.822 36 A HN 0.852 nan 8.150 nan 0.000 0.447 37 G N -0.290 108.538 108.800 0.047 0.000 2.446 37 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 37 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 37 G C 1.569 176.504 174.900 0.059 0.000 1.168 37 G CA 1.163 46.300 45.100 0.062 0.000 0.771 37 G HN 0.453 nan 8.290 nan 0.000 0.551 38 L N 0.541 121.798 121.223 0.057 0.000 2.109 38 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 38 L C 3.428 180.325 176.870 0.045 0.000 1.086 38 L CA 0.804 55.677 54.840 0.054 0.000 0.760 38 L CB -0.446 41.647 42.059 0.057 0.000 0.910 38 L HN 0.304 nan 8.230 nan 0.000 0.437 39 A N 0.416 123.259 122.820 0.038 0.000 1.883 39 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 39 A C 2.550 180.149 177.584 0.026 0.000 1.186 39 A CA 1.956 54.011 52.037 0.030 0.000 0.624 39 A CB -0.782 18.234 19.000 0.026 0.000 0.822 39 A HN 0.402 nan 8.150 nan 0.000 0.444 40 A N -0.320 122.513 122.820 0.022 0.000 1.940 40 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 40 A C 2.484 180.079 177.584 0.019 0.000 1.176 40 A CA 2.216 54.258 52.037 0.008 0.000 0.631 40 A CB -0.946 18.052 19.000 -0.002 0.000 0.814 40 A HN 1.099 nan 8.150 nan 0.000 0.446 41 A N 1.347 124.189 122.820 0.037 0.000 1.898 41 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 41 A C 1.943 179.550 177.584 0.039 0.000 1.181 41 A CA 1.750 53.812 52.037 0.043 0.000 0.620 41 A CB -0.680 18.354 19.000 0.058 0.000 0.819 41 A HN 0.782 nan 8.150 nan 0.000 0.442 42 N N 1.031 119.754 118.700 0.038 0.000 2.188 42 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 42 N C 1.730 177.260 175.510 0.034 0.000 1.018 42 N CA 1.798 54.869 53.050 0.036 0.000 0.858 42 N CB -0.742 37.767 38.487 0.037 0.000 0.989 42 N HN 0.334 nan 8.380 nan 0.000 0.426 43 A N 1.976 124.815 122.820 0.032 0.000 1.865 43 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 43 A C 2.616 180.225 177.584 0.043 0.000 1.191 43 A CA 1.262 53.320 52.037 0.035 0.000 0.623 43 A CB -0.939 18.081 19.000 0.033 0.000 0.826 43 A HN 0.294 nan 8.150 nan 0.000 0.444 44 L N -0.715 120.532 121.223 0.040 0.000 2.042 44 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 44 L C 2.825 179.724 176.870 0.048 0.000 1.076 44 L CA 1.873 56.743 54.840 0.051 0.000 0.749 44 L CB -1.001 41.083 42.059 0.043 0.000 0.893 44 L HN 0.387 nan 8.230 nan 0.000 0.432 45 T N -0.820 113.757 114.554 0.038 0.000 2.759 45 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 45 T C 2.077 176.800 174.700 0.037 0.000 1.042 45 T CA 1.741 63.862 62.100 0.034 0.000 1.140 45 T CB -0.233 68.656 68.868 0.034 0.000 0.864 45 T HN 0.563 nan 8.240 nan 0.000 0.455 46 S N 1.601 117.324 115.700 0.038 0.000 2.395 46 S HA 0.227 4.697 4.470 -0.000 0.000 0.225 46 S C 2.113 176.738 174.600 0.041 0.000 1.027 46 S CA 0.518 58.740 58.200 0.037 0.000 0.965 46 S CB -0.347 62.873 63.200 0.033 0.000 0.812 46 S HN 0.442 nan 8.310 nan 0.000 0.482 47 A N 1.096 123.945 122.820 0.049 0.000 2.265 47 A HA 0.702 5.022 4.320 -0.000 0.000 0.213 47 A C 2.031 179.652 177.584 0.063 0.000 1.255 47 A CA 0.689 52.761 52.037 0.057 0.000 0.862 47 A CB -1.133 17.907 19.000 0.067 0.000 0.852 47 A HN 0.746 nan 8.150 nan 0.000 0.484 48 A N 0.735 123.587 122.820 0.054 0.000 1.873 48 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 48 A C 1.789 179.404 177.584 0.053 0.000 1.193 48 A CA 2.000 54.069 52.037 0.053 0.000 0.629 48 A CB -0.479 18.546 19.000 0.041 0.000 0.826 48 A HN 0.472 nan 8.150 nan 0.000 0.447 49 D N -0.134 120.292 120.400 0.043 0.000 2.097 49 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 49 D C 2.294 178.620 176.300 0.042 0.000 0.984 49 D CA 1.579 55.601 54.000 0.036 0.000 0.826 49 D CB -0.694 40.123 40.800 0.028 0.000 0.973 49 D HN 0.416 nan 8.370 nan 0.000 0.460 50 A N 0.888 123.740 122.820 0.052 0.000 1.892 50 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 50 A C 2.414 180.059 177.584 0.103 0.000 1.188 50 A CA 1.226 53.303 52.037 0.067 0.000 0.631 50 A CB -0.931 18.110 19.000 0.068 0.000 0.822 50 A HN 0.214 nan 8.150 nan 0.000 0.447 51 L N -0.777 120.517 121.223 0.120 0.000 2.056 51 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 51 L C 2.531 179.487 176.870 0.143 0.000 1.078 51 L CA 1.299 56.251 54.840 0.185 0.000 0.749 51 L CB -0.437 41.716 42.059 0.157 0.000 0.901 51 L HN 0.407 nan 8.230 nan 0.000 0.433 52 I N -1.305 119.308 120.570 0.071 0.000 2.163 52 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 52 I C 2.694 178.782 176.117 -0.048 0.000 1.081 52 I CA 0.977 62.288 61.300 0.018 0.000 1.353 52 I CB -0.386 37.626 38.000 0.019 0.000 1.054 52 I HN 0.131 nan 8.210 nan 0.000 0.407 53 S N 0.900 116.582 115.700 -0.031 0.000 2.369 53 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 53 S C 2.129 176.644 174.600 -0.143 0.000 1.043 53 S CA 1.828 59.994 58.200 -0.056 0.000 1.074 53 S CB -1.013 62.176 63.200 -0.019 0.000 0.962 53 S HN 0.658 nan 8.310 nan 0.000 0.433 54 G N 1.348 110.065 108.800 -0.139 0.000 2.553 54 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 54 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 54 G C 1.608 175.927 174.900 -0.968 0.000 1.195 54 G CA 1.480 46.364 45.100 -0.361 0.000 0.779 54 G HN 0.649 nan 8.290 nan 0.000 0.577 55 A N 1.279 123.608 122.820 -0.820 0.000 1.859 55 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 55 A C 2.923 180.188 177.584 -0.533 0.000 1.198 55 A CA 3.131 54.756 52.037 -0.687 0.000 0.629 55 A CB -1.243 17.669 19.000 -0.147 0.000 0.830 55 A HN 1.203 nan 8.150 nan 0.000 0.446 56 A N -1.385 121.177 122.820 -0.431 0.000 1.896 56 A HA -0.349 3.971 4.320 -0.000 0.000 0.220 56 A C 2.153 179.227 177.584 -0.850 0.000 1.206 56 A CA 2.667 54.336 52.037 -0.614 0.000 0.647 56 A CB -0.750 18.046 19.000 -0.339 0.000 0.828 56 A HN 0.558 nan 8.150 nan 0.000 0.455 57 Q N -0.652 118.896 119.800 -0.420 0.000 2.061 57 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 57 Q C 2.228 178.067 176.000 -0.268 0.000 0.984 57 Q CA 2.301 57.986 55.803 -0.198 0.000 0.846 57 Q CB -0.761 27.899 28.738 -0.130 0.000 0.902 57 Q HN 0.629 nan 8.270 nan 0.000 0.421 58 A N -0.751 121.832 122.820 -0.396 0.000 1.917 58 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 58 A C 2.266 179.722 177.584 -0.215 0.000 1.182 58 A CA 1.940 53.807 52.037 -0.284 0.000 0.633 58 A CB -0.899 17.896 19.000 -0.342 0.000 0.819 58 A HN 0.272 nan 8.150 nan 0.000 0.448 59 V N -1.380 118.351 119.914 -0.304 0.000 2.270 59 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 59 V C 2.377 178.378 176.094 -0.155 0.000 1.043 59 V CA 1.838 64.024 62.300 -0.191 0.000 1.014 59 V CB -1.244 30.364 31.823 -0.358 0.000 0.645 59 V HN 0.636 nan 8.190 nan 0.000 0.447 60 Y N 1.329 121.525 120.300 -0.174 0.000 2.241 60 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 60 Y C 2.475 178.274 175.900 -0.168 0.000 1.166 60 Y CA 1.101 59.081 58.100 -0.200 0.000 1.203 60 Y CB -1.110 37.235 38.460 -0.191 0.000 0.977 60 Y HN 0.353 nan 8.280 nan 0.000 0.529 61 N N -1.038 117.646 118.700 -0.026 0.000 2.173 61 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 61 N C 2.171 177.594 175.510 -0.144 0.000 1.025 61 N CA 1.316 54.324 53.050 -0.069 0.000 0.852 61 N CB -0.763 37.683 38.487 -0.068 0.000 0.998 61 N HN 0.205 nan 8.380 nan 0.000 0.427 62 S N -0.420 115.133 115.700 -0.245 0.000 2.382 62 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 62 S C 0.036 174.239 174.600 -0.661 0.000 1.027 62 S CA 0.916 58.807 58.200 -0.516 0.000 0.991 62 S CB -0.110 62.633 63.200 -0.762 0.000 0.823 62 S HN 0.216 nan 8.310 nan 0.000 0.469 63 F N 1.532 121.413 119.950 -0.114 0.000 2.449 63 F HA 0.429 4.956 4.527 -0.000 0.000 0.329 63 F C -1.847 173.718 175.800 -0.392 0.000 1.245 63 F CA -2.236 55.616 58.000 -0.246 0.000 1.193 63 F CB 1.404 40.141 39.000 -0.438 0.000 1.425 63 F HN 0.080 nan 8.300 nan 0.000 0.544 64 P HA -0.229 nan 4.420 nan 0.000 0.220 64 P C 1.577 178.814 177.300 -0.105 0.000 1.148 64 P CA 1.440 64.495 63.100 -0.074 0.000 0.803 64 P CB -0.248 31.442 31.700 -0.017 0.000 0.782 65 Y N 0.799 121.094 120.300 -0.008 0.000 2.298 65 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 65 Y C 2.089 177.865 175.900 -0.208 0.000 1.164 65 Y CA 1.637 59.678 58.100 -0.097 0.000 1.229 65 Y CB -2.607 35.808 38.460 -0.075 0.000 0.977 65 Y HN -0.022 nan 8.280 nan 0.000 0.538 66 T N -2.683 111.496 114.554 -0.624 0.000 3.007 66 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 66 T C 1.461 175.978 174.700 -0.305 0.000 1.107 66 T CA 1.202 62.989 62.100 -0.520 0.000 1.118 66 T CB -0.877 67.530 68.868 -0.768 0.000 0.889 66 T HN 0.648 nan 8.240 nan 0.000 0.506 67 T N -1.549 112.838 114.554 -0.279 0.000 3.069 67 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 67 T C 1.869 176.451 174.700 -0.197 0.000 1.053 67 T CA 0.250 62.176 62.100 -0.289 0.000 0.964 67 T CB -0.681 67.966 68.868 -0.369 0.000 1.005 67 T HN 0.726 nan 8.240 nan 0.000 0.532 68 C N -0.774 118.429 119.300 -0.161 0.000 3.545 68 C HA 0.576 5.036 4.460 -0.000 0.000 0.368 68 C C 0.912 175.834 174.990 -0.113 0.000 1.400 68 C CA -1.040 57.908 59.018 -0.115 0.000 1.848 68 C CB -1.165 26.524 27.740 -0.084 0.000 2.576 68 C HN 0.398 nan 8.230 nan 0.000 0.683 69 M N 2.872 122.354 119.600 -0.197 0.000 2.249 69 M HA 0.157 4.637 4.480 -0.000 0.000 0.340 69 M C 0.245 176.516 176.300 -0.049 0.000 1.166 69 M CA 0.943 56.108 55.300 -0.226 0.000 1.115 69 M CB 0.568 32.781 32.600 -0.645 0.000 1.606 69 M HN 0.388 nan 8.290 nan 0.000 0.448 70 Q N 1.780 121.599 119.800 0.031 0.000 2.417 70 Q HA 0.556 4.896 4.340 -0.000 0.000 0.241 70 Q C 0.287 176.416 176.000 0.215 0.000 1.008 70 Q CA 0.494 56.354 55.803 0.094 0.000 0.901 70 Q CB 1.043 29.819 28.738 0.064 0.000 1.259 70 Q HN 0.963 nan 8.270 nan 0.000 0.489 71 G N 1.288 110.192 108.800 0.173 0.000 2.662 71 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 71 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 71 G C -2.335 172.670 174.900 0.174 0.000 1.271 71 G CA -0.452 44.755 45.100 0.177 0.000 0.816 71 G HN 0.444 nan 8.290 nan 0.000 0.608 72 P HA 0.043 nan 4.420 nan 0.000 0.230 72 P C 1.433 178.783 177.300 0.083 0.000 1.168 72 P CA 1.141 64.299 63.100 0.098 0.000 0.793 72 P CB -0.029 31.733 31.700 0.103 0.000 0.851 73 N N -1.193 117.519 118.700 0.020 0.000 2.521 73 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 73 N C 0.066 175.539 175.510 -0.061 0.000 1.146 73 N CA 0.536 53.571 53.050 -0.025 0.000 0.893 73 N CB -0.670 37.740 38.487 -0.128 0.000 0.975 73 N HN 0.162 nan 8.380 nan 0.000 0.451 74 Y N 0.003 120.376 120.300 0.123 0.000 2.654 74 Y HA 0.645 5.195 4.550 -0.000 0.000 0.327 74 Y C 0.448 176.308 175.900 -0.067 0.000 1.122 74 Y CA -1.579 56.520 58.100 -0.002 0.000 1.227 74 Y CB 1.079 39.558 38.460 0.031 0.000 1.370 74 Y HN 0.034 nan 8.280 nan 0.000 0.528 75 A N -0.153 122.687 122.820 0.033 0.000 3.201 75 A HA 0.636 4.956 4.320 -0.000 0.000 0.312 75 A C 0.780 178.276 177.584 -0.146 0.000 1.011 75 A CA 0.241 52.238 52.037 -0.067 0.000 0.987 75 A CB -0.834 18.115 19.000 -0.086 0.000 1.060 75 A HN 0.767 nan 8.150 nan 0.000 0.505 76 A N 0.314 123.090 122.820 -0.074 0.000 1.935 76 A HA 0.192 4.512 4.320 -0.000 0.000 0.214 76 A C 1.088 178.619 177.584 -0.088 0.000 1.178 76 A CA 1.250 53.230 52.037 -0.096 0.000 0.640 76 A CB -0.234 18.737 19.000 -0.049 0.000 0.825 76 A HN 0.643 nan 8.150 nan 0.000 0.447 77 D N -1.869 118.500 120.400 -0.052 0.000 2.451 77 D HA 0.264 4.904 4.640 -0.000 0.000 0.259 77 D C 0.846 177.109 176.300 -0.061 0.000 1.201 77 D CA -0.393 53.579 54.000 -0.047 0.000 1.028 77 D CB 0.218 41.007 40.800 -0.018 0.000 1.095 77 D HN -0.002 nan 8.370 nan 0.000 0.539 78 Q N -0.145 119.626 119.800 -0.048 0.000 2.020 78 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 78 Q C 2.097 178.079 176.000 -0.030 0.000 0.982 78 Q CA 1.871 57.648 55.803 -0.044 0.000 0.838 78 Q CB -0.324 28.395 28.738 -0.033 0.000 0.899 78 Q HN 0.571 nan 8.270 nan 0.000 0.423 79 R N -0.812 119.678 120.500 -0.017 0.000 2.140 79 R HA -0.193 4.147 4.340 -0.000 0.000 0.250 79 R C 1.988 178.284 176.300 -0.007 0.000 1.150 79 R CA 1.861 57.957 56.100 -0.008 0.000 0.966 79 R CB -0.833 29.468 30.300 0.002 0.000 0.869 79 R HN 0.460 nan 8.270 nan 0.000 0.445 80 G N 0.290 109.086 108.800 -0.008 0.000 2.395 80 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 80 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 80 G C 1.416 176.314 174.900 -0.003 0.000 1.177 80 G CA 0.547 45.647 45.100 -0.000 0.000 0.794 80 G HN 0.240 nan 8.290 nan 0.000 0.532 81 K N 0.437 120.820 120.400 -0.028 0.000 2.113 81 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 81 K C 2.085 178.699 176.600 0.022 0.000 1.047 81 K CA 1.522 57.809 56.287 -0.001 0.000 0.928 81 K CB -0.089 32.366 32.500 -0.074 0.000 0.716 81 K HN 0.165 nan 8.250 nan 0.000 0.446 82 D N 0.077 120.473 120.400 -0.006 0.000 2.084 82 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 82 D C 1.681 177.963 176.300 -0.031 0.000 0.985 82 D CA 1.048 55.038 54.000 -0.016 0.000 0.826 82 D CB -0.003 40.786 40.800 -0.018 0.000 0.978 82 D HN 0.077 nan 8.370 nan 0.000 0.456 83 K N 0.339 120.723 120.400 -0.027 0.000 2.059 83 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 83 K C 2.373 178.952 176.600 -0.036 0.000 1.050 83 K CA 0.947 57.211 56.287 -0.040 0.000 0.927 83 K CB -0.960 31.529 32.500 -0.017 0.000 0.714 83 K HN 0.242 nan 8.250 nan 0.000 0.447 84 C N 0.887 120.183 119.300 -0.006 0.000 2.432 84 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 84 C C 2.960 177.923 174.990 -0.045 0.000 1.249 84 C CA 1.096 60.104 59.018 -0.018 0.000 1.725 84 C CB -0.992 26.740 27.740 -0.013 0.000 2.028 84 C HN 0.551 nan 8.230 nan 0.000 0.477 85 A N 0.418 123.214 122.820 -0.040 0.000 1.865 85 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 85 A C 2.347 179.872 177.584 -0.098 0.000 1.191 85 A CA 1.908 53.912 52.037 -0.056 0.000 0.623 85 A CB -0.925 18.055 19.000 -0.033 0.000 0.826 85 A HN 0.721 nan 8.150 nan 0.000 0.444 86 R N -0.386 120.022 120.500 -0.153 0.000 2.162 86 R HA -0.280 4.060 4.340 -0.000 0.000 0.245 86 R C 1.693 177.646 176.300 -0.579 0.000 1.129 86 R CA 2.500 58.392 56.100 -0.346 0.000 0.940 86 R CB -0.621 29.478 30.300 -0.336 0.000 0.875 86 R HN 0.549 nan 8.270 nan 0.000 0.437 87 D N 0.067 120.282 120.400 -0.309 0.000 2.084 87 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 87 D C 1.969 178.394 176.300 0.209 0.000 0.990 87 D CA 1.428 55.389 54.000 -0.064 0.000 0.826 87 D CB -0.323 40.671 40.800 0.324 0.000 0.971 87 D HN 0.322 nan 8.370 nan 0.000 0.453 88 I N 0.938 121.609 120.570 0.168 0.000 2.194 88 I HA -0.224 3.946 4.170 -0.000 0.000 0.246 88 I C 2.519 178.753 176.117 0.196 0.000 1.093 88 I CA 1.530 62.942 61.300 0.188 0.000 1.355 88 I CB -1.023 36.998 38.000 0.035 0.000 1.046 88 I HN 0.044 nan 8.210 nan 0.000 0.413 89 G N 0.451 109.299 108.800 0.079 0.000 2.469 89 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 89 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 89 G C 1.491 176.520 174.900 0.215 0.000 1.150 89 G CA 0.693 45.847 45.100 0.090 0.000 0.763 89 G HN 0.201 nan 8.290 nan 0.000 0.561 90 Y N 0.175 120.521 120.300 0.075 0.000 2.049 90 Y HA -0.115 4.435 4.550 -0.000 0.000 0.277 90 Y C 2.728 178.621 175.900 -0.011 0.000 1.143 90 Y CA 0.549 58.647 58.100 -0.004 0.000 1.115 90 Y CB -1.510 36.931 38.460 -0.033 0.000 0.975 90 Y HN 0.269 nan 8.280 nan 0.000 0.487 91 Y N -0.571 119.858 120.300 0.215 0.000 2.030 91 Y HA -0.312 4.238 4.550 -0.000 0.000 0.272 91 Y C 2.604 178.556 175.900 0.087 0.000 1.185 91 Y CA 1.808 59.990 58.100 0.137 0.000 1.120 91 Y CB -1.200 37.349 38.460 0.150 0.000 0.955 91 Y HN 0.095 nan 8.280 nan 0.000 0.495 92 L N 0.241 121.611 121.223 0.245 0.000 2.012 92 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 92 L C 2.565 179.439 176.870 0.007 0.000 1.073 92 L CA 1.908 56.827 54.840 0.132 0.000 0.748 92 L CB -0.681 41.446 42.059 0.114 0.000 0.891 92 L HN 0.129 nan 8.230 nan 0.000 0.431 93 R N -1.288 119.179 120.500 -0.055 0.000 2.094 93 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 93 R C 2.223 178.199 176.300 -0.540 0.000 1.137 93 R CA 2.164 58.081 56.100 -0.306 0.000 0.943 93 R CB -0.215 29.904 30.300 -0.303 0.000 0.850 93 R HN 0.275 nan 8.270 nan 0.000 0.433 94 M N 0.075 119.491 119.600 -0.308 0.000 2.108 94 M HA -0.180 4.300 4.480 -0.000 0.000 0.257 94 M C 2.312 178.561 176.300 -0.085 0.000 1.071 94 M CA 1.476 56.698 55.300 -0.131 0.000 1.093 94 M CB -0.984 31.605 32.600 -0.019 0.000 1.345 94 M HN 0.121 nan 8.290 nan 0.000 0.403 95 V N 0.561 120.458 119.914 -0.029 0.000 2.407 95 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 95 V C 2.725 178.803 176.094 -0.027 0.000 1.055 95 V CA 2.223 64.534 62.300 0.017 0.000 1.049 95 V CB -1.636 30.265 31.823 0.130 0.000 0.662 95 V HN 0.668 nan 8.190 nan 0.000 0.455 96 T N -1.823 112.695 114.554 -0.059 0.000 2.674 96 T HA -0.271 4.079 4.350 -0.000 0.000 0.265 96 T C 1.901 176.632 174.700 0.051 0.000 1.039 96 T CA 1.746 63.835 62.100 -0.018 0.000 1.150 96 T CB -0.641 68.200 68.868 -0.046 0.000 0.864 96 T HN 0.351 nan 8.240 nan 0.000 0.427 97 Y N 1.451 121.729 120.300 -0.037 0.000 2.139 97 Y HA -0.145 4.405 4.550 -0.000 0.000 0.282 97 Y C 3.276 179.089 175.900 -0.145 0.000 1.179 97 Y CA -0.048 58.020 58.100 -0.054 0.000 1.161 97 Y CB -1.625 36.829 38.460 -0.010 0.000 0.970 97 Y HN 0.382 nan 8.280 nan 0.000 0.511 98 C N -0.415 118.802 119.300 -0.138 0.000 2.429 98 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 98 C C 2.901 177.652 174.990 -0.397 0.000 1.262 98 C CA 0.735 59.415 59.018 -0.563 0.000 1.733 98 C CB -1.524 25.374 27.740 -1.404 0.000 2.010 98 C HN 0.477 nan 8.230 nan 0.000 0.483 99 L N 0.379 121.522 121.223 -0.134 0.000 2.093 99 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 99 L C 2.469 179.380 176.870 0.067 0.000 1.085 99 L CA 1.380 56.286 54.840 0.109 0.000 0.755 99 L CB -0.504 41.635 42.059 0.134 0.000 0.904 99 L HN 0.348 nan 8.230 nan 0.000 0.435 100 I N -0.204 120.394 120.570 0.045 0.000 2.353 100 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 100 I C 2.610 178.736 176.117 0.015 0.000 1.119 100 I CA 1.241 62.569 61.300 0.048 0.000 1.417 100 I CB -0.580 37.462 38.000 0.071 0.000 1.078 100 I HN 0.202 nan 8.210 nan 0.000 0.421 101 A N 0.233 123.041 122.820 -0.021 0.000 2.072 101 A HA 0.241 4.561 4.320 -0.000 0.000 0.216 101 A C 1.954 179.511 177.584 -0.045 0.000 1.156 101 A CA 1.029 53.037 52.037 -0.048 0.000 0.701 101 A CB -0.443 18.508 19.000 -0.083 0.000 0.816 101 A HN 0.552 nan 8.150 nan 0.000 0.458 102 G N -2.613 106.182 108.800 -0.009 0.000 2.143 102 G HA2 0.160 4.120 3.960 -0.000 0.000 0.249 102 G HA3 0.160 4.120 3.960 -0.000 0.000 0.249 102 G C 0.622 175.562 174.900 0.065 0.000 0.981 102 G CA 0.432 45.557 45.100 0.041 0.000 0.665 102 G HN 1.763 nan 8.290 nan 0.000 0.528 103 G N -2.252 106.550 108.800 0.004 0.000 2.645 103 G HA2 0.699 4.658 3.960 -0.000 0.000 0.292 103 G HA3 0.699 4.658 3.960 -0.000 0.000 0.292 103 G C 0.739 175.541 174.900 -0.163 0.000 1.415 103 G CA 0.856 45.961 45.100 0.007 0.000 0.785 103 G HN 1.144 nan 8.290 nan 0.000 0.483 104 T N -2.028 112.447 114.554 -0.132 0.000 3.072 104 T HA 0.120 4.470 4.350 -0.000 0.000 0.266 104 T C 2.359 176.967 174.700 -0.153 0.000 1.127 104 T CA 1.646 63.612 62.100 -0.224 0.000 1.107 104 T CB -0.275 68.339 68.868 -0.423 0.000 0.910 104 T HN 1.092 nan 8.240 nan 0.000 0.513 105 G N 3.115 111.824 108.800 -0.151 0.000 2.681 105 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 105 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 105 G C -0.551 174.218 174.900 -0.218 0.000 1.210 105 G CA 1.176 46.180 45.100 -0.160 0.000 0.783 105 G HN 0.495 nan 8.290 nan 0.000 0.609 106 P HA 0.002 nan 4.420 nan 0.000 0.221 106 P C 1.920 179.125 177.300 -0.157 0.000 1.150 106 P CA 0.936 63.866 63.100 -0.284 0.000 0.800 106 P CB -0.048 31.640 31.700 -0.019 0.000 0.787 107 M N -0.824 118.740 119.600 -0.061 0.000 2.288 107 M HA -0.099 4.381 4.480 -0.000 0.000 0.266 107 M C 1.117 177.412 176.300 -0.008 0.000 1.072 107 M CA 1.661 56.967 55.300 0.009 0.000 1.132 107 M CB -0.267 32.371 32.600 0.064 0.000 1.386 107 M HN -0.181 nan 8.290 nan 0.000 0.432 108 D N 0.412 120.804 120.400 -0.013 0.000 2.097 108 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 108 D C 1.712 177.958 176.300 -0.091 0.000 0.989 108 D CA 1.459 55.459 54.000 -0.000 0.000 0.827 108 D CB -0.212 40.593 40.800 0.009 0.000 0.966 108 D HN 0.538 nan 8.370 nan 0.000 0.456 109 E N -1.081 118.980 120.200 -0.232 0.000 2.158 109 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 109 E C 1.511 177.994 176.600 -0.195 0.000 0.982 109 E CA 0.514 56.739 56.400 -0.291 0.000 0.823 109 E CB 0.192 29.595 29.700 -0.495 0.000 0.766 109 E HN 0.250 nan 8.360 nan 0.000 0.468 110 Y N -0.564 119.703 120.300 -0.055 0.000 2.436 110 Y HA 0.134 4.684 4.550 -0.000 0.000 0.288 110 Y C 1.816 177.648 175.900 -0.114 0.000 1.112 110 Y CA 0.372 58.422 58.100 -0.083 0.000 1.220 110 Y CB 0.055 38.469 38.460 -0.076 0.000 1.073 110 Y HN 0.073 nan 8.280 nan 0.000 0.552 111 L N -1.998 119.234 121.223 0.016 0.000 2.641 111 L HA 0.194 4.534 4.340 -0.000 0.000 0.207 111 L C 1.660 178.471 176.870 -0.097 0.000 1.049 111 L CA 0.491 55.271 54.840 -0.100 0.000 0.866 111 L CB -0.219 41.698 42.059 -0.238 0.000 1.264 111 L HN -0.066 nan 8.230 nan 0.000 0.483 112 I N 1.716 122.248 120.570 -0.064 0.000 2.163 112 I HA -0.124 4.046 4.170 -0.000 0.000 0.240 112 I C 1.431 177.524 176.117 -0.039 0.000 1.081 112 I CA 0.940 62.210 61.300 -0.050 0.000 1.353 112 I CB -0.374 37.609 38.000 -0.030 0.000 1.054 112 I HN 0.262 nan 8.210 nan 0.000 0.407 113 A N 0.919 123.722 122.820 -0.028 0.000 2.505 113 A HA 0.383 4.703 4.320 -0.000 0.000 0.271 113 A C 1.294 178.868 177.584 -0.016 0.000 1.112 113 A CA 0.699 52.724 52.037 -0.021 0.000 0.781 113 A CB -1.026 17.962 19.000 -0.021 0.000 1.059 113 A HN 0.804 nan 8.150 nan 0.000 0.508 114 G N 2.135 110.928 108.800 -0.013 0.000 2.194 114 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 114 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 114 G C 0.890 175.789 174.900 -0.002 0.000 0.987 114 G CA 0.473 45.572 45.100 -0.003 0.000 0.635 114 G HN 1.001 nan 8.290 nan 0.000 0.520 115 I N 1.954 122.513 120.570 -0.019 0.000 2.194 115 I HA -0.058 4.112 4.170 -0.000 0.000 0.246 115 I C 2.230 178.338 176.117 -0.014 0.000 1.093 115 I CA 2.523 63.807 61.300 -0.026 0.000 1.355 115 I CB -0.240 37.730 38.000 -0.050 0.000 1.046 115 I HN 0.268 nan 8.210 nan 0.000 0.413 116 D N 0.366 120.757 120.400 -0.016 0.000 2.106 116 D HA -0.240 4.400 4.640 -0.000 0.000 0.191 116 D C 2.163 178.462 176.300 -0.002 0.000 0.997 116 D CA 1.698 55.689 54.000 -0.015 0.000 0.834 116 D CB -0.250 40.539 40.800 -0.017 0.000 0.956 116 D HN 0.463 nan 8.370 nan 0.000 0.448 117 E N -0.116 120.089 120.200 0.008 0.000 2.106 117 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 117 E C 2.302 178.937 176.600 0.058 0.000 0.984 117 E CA 0.308 56.719 56.400 0.018 0.000 0.806 117 E CB 0.047 29.758 29.700 0.017 0.000 0.750 117 E HN 0.039 nan 8.360 nan 0.000 0.458 118 V N 1.930 121.898 119.914 0.091 0.000 2.255 118 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 118 V C 1.787 178.008 176.094 0.213 0.000 1.051 118 V CA 1.936 64.353 62.300 0.195 0.000 1.018 118 V CB -0.575 31.327 31.823 0.132 0.000 0.641 118 V HN 0.313 nan 8.190 nan 0.000 0.445 119 N N -0.134 118.623 118.700 0.096 0.000 2.149 119 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 119 N C 1.965 177.496 175.510 0.036 0.000 1.019 119 N CA 1.299 54.388 53.050 0.065 0.000 0.857 119 N CB -0.445 38.038 38.487 -0.007 0.000 0.997 119 N HN 0.413 nan 8.380 nan 0.000 0.426 120 R N 0.392 120.899 120.500 0.012 0.000 2.073 120 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 120 R C 1.809 178.087 176.300 -0.036 0.000 1.134 120 R CA 1.505 57.592 56.100 -0.021 0.000 0.952 120 R CB -0.349 29.934 30.300 -0.027 0.000 0.850 120 R HN 0.191 nan 8.270 nan 0.000 0.433 121 T N 0.212 114.740 114.554 -0.043 0.000 2.708 121 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 121 T C 1.210 175.739 174.700 -0.285 0.000 1.037 121 T CA 1.399 63.386 62.100 -0.187 0.000 1.146 121 T CB -0.191 68.518 68.868 -0.265 0.000 0.865 121 T HN 0.162 nan 8.240 nan 0.000 0.435 122 F N 0.932 120.876 119.950 -0.010 0.000 2.765 122 F HA 0.285 4.812 4.527 -0.000 0.000 0.302 122 F C 0.882 176.667 175.800 -0.026 0.000 1.111 122 F CA -0.190 57.808 58.000 -0.003 0.000 1.359 122 F CB -0.359 38.657 39.000 0.026 0.000 1.097 122 F HN 0.104 nan 8.300 nan 0.000 0.577 123 E N 1.202 121.441 120.200 0.065 0.000 2.246 123 E HA -0.205 4.145 4.350 -0.000 0.000 0.211 123 E C -0.803 175.759 176.600 -0.063 0.000 1.278 123 E CA -0.056 56.328 56.400 -0.027 0.000 0.694 123 E CB -1.401 28.269 29.700 -0.049 0.000 1.166 123 E HN 0.347 nan 8.360 nan 0.000 0.370 124 L N 0.143 121.332 121.223 -0.056 0.000 2.334 124 L HA 0.475 4.815 4.340 -0.000 0.000 0.275 124 L C 0.649 177.176 176.870 -0.573 0.000 1.036 124 L CA -0.712 54.019 54.840 -0.182 0.000 0.807 124 L CB 1.797 43.970 42.059 0.190 0.000 1.231 124 L HN 0.038 nan 8.230 nan 0.000 0.438 125 S N 1.481 116.290 115.700 -1.485 0.000 2.480 125 S HA 0.355 4.825 4.470 -0.000 0.000 0.286 125 S C -1.784 172.476 174.600 -0.567 0.000 1.180 125 S CA -1.465 55.983 58.200 -1.253 0.000 1.075 125 S CB 1.392 63.443 63.200 -1.915 0.000 0.996 125 S HN 0.344 nan 8.310 nan 0.000 0.487 126 P HA -0.075 nan 4.420 nan 0.000 0.216 126 P C 1.348 178.626 177.300 -0.038 0.000 1.150 126 P CA 1.107 64.179 63.100 -0.046 0.000 0.843 126 P CB 0.091 31.752 31.700 -0.065 0.000 0.787 127 S N -1.869 113.717 115.700 -0.189 0.000 2.399 127 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 127 S C 1.534 176.137 174.600 0.006 0.000 1.022 127 S CA 0.898 59.064 58.200 -0.058 0.000 0.983 127 S CB -0.896 62.281 63.200 -0.038 0.000 0.803 127 S HN 0.212 nan 8.310 nan 0.000 0.480 128 W N 1.006 122.080 121.300 -0.377 0.000 2.354 128 W HA -0.045 4.615 4.660 -0.000 0.000 0.315 128 W C 2.027 178.386 176.519 -0.266 0.000 1.206 128 W CA 0.281 57.360 57.345 -0.443 0.000 1.290 128 W CB -1.736 27.355 29.460 -0.615 0.000 1.152 128 W HN 0.388 nan 8.180 nan 0.000 0.489 129 Y N 0.038 120.380 120.300 0.070 0.000 2.224 129 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 129 Y C 2.545 178.376 175.900 -0.116 0.000 1.146 129 Y CA 1.341 59.371 58.100 -0.117 0.000 1.182 129 Y CB -1.262 37.053 38.460 -0.241 0.000 0.983 129 Y HN -0.173 nan 8.280 nan 0.000 0.524 130 I N -0.002 120.644 120.570 0.126 0.000 2.113 130 I HA -0.376 3.794 4.170 -0.000 0.000 0.242 130 I C 2.517 178.701 176.117 0.113 0.000 1.064 130 I CA 1.967 63.327 61.300 0.100 0.000 1.320 130 I CB -0.299 37.770 38.000 0.115 0.000 1.028 130 I HN 0.204 nan 8.210 nan 0.000 0.406 131 E N 1.078 121.381 120.200 0.172 0.000 2.051 131 E HA -0.224 4.125 4.350 -0.000 0.000 0.192 131 E C 2.097 178.756 176.600 0.099 0.000 0.991 131 E CA 1.722 58.218 56.400 0.160 0.000 0.799 131 E CB -0.262 29.588 29.700 0.251 0.000 0.748 131 E HN 0.428 nan 8.360 nan 0.000 0.449 132 A N 0.659 123.502 122.820 0.038 0.000 1.884 132 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 132 A C 2.347 179.982 177.584 0.085 0.000 1.197 132 A CA 2.069 54.106 52.037 -0.000 0.000 0.637 132 A CB -1.092 17.859 19.000 -0.081 0.000 0.827 132 A HN 0.358 nan 8.150 nan 0.000 0.450 133 L N -1.016 120.236 121.223 0.050 0.000 2.012 133 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 133 L C 2.610 179.546 176.870 0.111 0.000 1.073 133 L CA 1.955 56.845 54.840 0.084 0.000 0.748 133 L CB -0.545 41.551 42.059 0.062 0.000 0.891 133 L HN 0.345 nan 8.230 nan 0.000 0.431 134 K N -0.815 119.646 120.400 0.101 0.000 2.113 134 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 134 K C 2.145 178.784 176.600 0.066 0.000 1.047 134 K CA 1.886 58.222 56.287 0.081 0.000 0.928 134 K CB -0.309 32.237 32.500 0.078 0.000 0.716 134 K HN 0.233 nan 8.250 nan 0.000 0.446 135 Y N 1.336 121.632 120.300 -0.006 0.000 2.133 135 Y HA -0.180 4.370 4.550 -0.000 0.000 0.287 135 Y C 1.905 177.791 175.900 -0.024 0.000 1.134 135 Y CA 1.419 59.503 58.100 -0.026 0.000 1.133 135 Y CB -0.203 38.235 38.460 -0.036 0.000 0.987 135 Y HN -0.088 nan 8.280 nan 0.000 0.502 136 I N 0.491 121.141 120.570 0.134 0.000 2.248 136 I HA -0.375 3.794 4.170 -0.000 0.000 0.248 136 I C 2.442 178.535 176.117 -0.040 0.000 1.107 136 I CA 1.694 63.041 61.300 0.079 0.000 1.373 136 I CB -0.447 37.668 38.000 0.193 0.000 1.055 136 I HN 0.217 nan 8.210 nan 0.000 0.418 137 K N 0.685 121.078 120.400 -0.011 0.000 2.044 137 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 137 K C 1.862 178.211 176.600 -0.420 0.000 1.049 137 K CA 1.738 57.987 56.287 -0.064 0.000 0.927 137 K CB -0.228 32.281 32.500 0.014 0.000 0.713 137 K HN 0.355 nan 8.250 nan 0.000 0.443 138 A N 0.307 122.910 122.820 -0.362 0.000 2.278 138 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 138 A C 0.857 178.161 177.584 -0.466 0.000 1.213 138 A CA 0.432 52.247 52.037 -0.371 0.000 0.840 138 A CB 0.036 18.880 19.000 -0.260 0.000 0.866 138 A HN 0.277 nan 8.150 nan 0.000 0.489 139 N N -1.470 116.889 118.700 -0.568 0.000 2.011 139 N HA -0.016 4.724 4.740 -0.000 0.000 0.228 139 N C 0.867 176.223 175.510 -0.256 0.000 1.378 139 N CA 0.696 53.479 53.050 -0.445 0.000 0.852 139 N CB 0.091 38.178 38.487 -0.667 0.000 1.111 139 N HN 0.760 nan 8.380 nan 0.000 0.497 140 H N 0.424 119.444 119.070 -0.084 0.000 2.489 140 H HA 0.159 4.715 4.556 -0.000 0.000 0.293 140 H C 1.287 176.602 175.328 -0.021 0.000 1.066 140 H CA 1.073 57.106 56.048 -0.026 0.000 1.305 140 H CB -0.757 29.006 29.762 0.002 0.000 1.386 140 H HN 0.078 nan 8.280 nan 0.000 0.551 141 G N 0.918 109.722 108.800 0.008 0.000 2.393 141 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.299 141 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.299 141 G C -0.268 174.743 174.900 0.186 0.000 0.990 141 G CA 0.617 45.760 45.100 0.073 0.000 1.118 141 G HN 0.474 nan 8.290 nan 0.000 0.513 142 L N -0.264 121.175 121.223 0.360 0.000 2.375 142 L HA 0.752 5.092 4.340 -0.000 0.000 0.268 142 L C 0.948 177.878 176.870 0.100 0.000 1.058 142 L CA -0.749 54.184 54.840 0.156 0.000 0.803 142 L CB 1.689 43.741 42.059 -0.012 0.000 1.212 142 L HN 0.361 nan 8.230 nan 0.000 0.451 143 A N 1.295 124.144 122.820 0.048 0.000 2.328 143 A HA 0.590 4.910 4.320 -0.000 0.000 0.284 143 A C 0.821 178.417 177.584 0.020 0.000 1.160 143 A CA 0.357 52.413 52.037 0.032 0.000 0.818 143 A CB 0.312 19.326 19.000 0.023 0.000 1.087 143 A HN 0.989 nan 8.150 nan 0.000 0.504 144 G N 2.632 111.444 108.800 0.020 0.000 2.685 144 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.329 144 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.329 144 G C 0.800 175.701 174.900 0.001 0.000 1.271 144 G CA 1.164 46.270 45.100 0.010 0.000 1.003 144 G HN 0.682 nan 8.290 nan 0.000 0.549 145 D N 0.861 121.260 120.400 -0.002 0.000 2.104 145 D HA 0.066 4.706 4.640 -0.000 0.000 0.194 145 D C 2.880 179.168 176.300 -0.021 0.000 0.994 145 D CA 2.531 56.525 54.000 -0.010 0.000 0.830 145 D CB -0.947 39.851 40.800 -0.003 0.000 0.959 145 D HN 0.768 nan 8.370 nan 0.000 0.452 146 A N 0.960 123.770 122.820 -0.017 0.000 1.892 146 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 146 A C 2.300 179.837 177.584 -0.078 0.000 1.188 146 A CA 2.850 54.867 52.037 -0.033 0.000 0.631 146 A CB -0.940 18.044 19.000 -0.025 0.000 0.822 146 A HN 0.269 nan 8.150 nan 0.000 0.447 147 A N -0.310 122.473 122.820 -0.063 0.000 1.845 147 A HA 0.162 4.482 4.320 -0.000 0.000 0.215 147 A C 2.592 180.146 177.584 -0.050 0.000 1.195 147 A CA 2.439 54.436 52.037 -0.067 0.000 0.616 147 A CB -1.351 17.684 19.000 0.059 0.000 0.832 147 A HN 1.275 nan 8.150 nan 0.000 0.443 148 A N -0.557 122.245 122.820 -0.030 0.000 1.903 148 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 148 A C 2.074 179.604 177.584 -0.091 0.000 1.191 148 A CA 2.213 54.225 52.037 -0.041 0.000 0.638 148 A CB -0.664 18.315 19.000 -0.035 0.000 0.823 148 A HN 0.695 nan 8.150 nan 0.000 0.451 149 E N -0.747 119.386 120.200 -0.112 0.000 2.046 149 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 149 E C 2.302 178.754 176.600 -0.248 0.000 0.982 149 E CA 0.783 57.063 56.400 -0.201 0.000 0.800 149 E CB -0.220 29.411 29.700 -0.115 0.000 0.756 149 E HN 0.559 nan 8.360 nan 0.000 0.449 150 A N 1.585 124.337 122.820 -0.113 0.000 1.865 150 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 150 A C 1.918 179.494 177.584 -0.014 0.000 1.191 150 A CA 1.786 53.804 52.037 -0.033 0.000 0.623 150 A CB -0.775 18.115 19.000 -0.184 0.000 0.826 150 A HN 0.245 nan 8.150 nan 0.000 0.444 151 N N 0.462 119.147 118.700 -0.025 0.000 2.094 151 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 151 N C 2.087 177.600 175.510 0.005 0.000 1.023 151 N CA 1.857 54.939 53.050 0.053 0.000 0.857 151 N CB -0.602 37.929 38.487 0.073 0.000 1.013 151 N HN 0.652 nan 8.380 nan 0.000 0.426 152 S N 0.073 115.698 115.700 -0.124 0.000 2.374 152 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 152 S C 1.890 176.413 174.600 -0.129 0.000 1.037 152 S CA 1.024 59.108 58.200 -0.193 0.000 1.024 152 S CB -0.593 62.389 63.200 -0.363 0.000 0.861 152 S HN 0.338 nan 8.310 nan 0.000 0.456 153 Y N 1.050 121.394 120.300 0.074 0.000 2.263 153 Y HA 0.176 4.726 4.550 -0.000 0.000 0.292 153 Y C 2.377 178.399 175.900 0.203 0.000 1.130 153 Y CA 0.151 58.325 58.100 0.124 0.000 1.179 153 Y CB -0.839 37.670 38.460 0.081 0.000 0.998 153 Y HN 0.227 nan 8.280 nan 0.000 0.532 154 L N 0.228 121.624 121.223 0.289 0.000 2.017 154 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 154 L C 1.941 178.937 176.870 0.210 0.000 1.073 154 L CA 1.717 56.703 54.840 0.243 0.000 0.745 154 L CB -1.204 40.975 42.059 0.199 0.000 0.894 154 L HN 0.185 nan 8.230 nan 0.000 0.432 155 D N -1.967 118.537 120.400 0.172 0.000 2.178 155 D HA -0.238 4.402 4.640 -0.000 0.000 0.202 155 D C 2.095 178.507 176.300 0.185 0.000 0.974 155 D CA 0.883 54.970 54.000 0.144 0.000 0.841 155 D CB -0.055 40.807 40.800 0.103 0.000 0.953 155 D HN 0.310 nan 8.370 nan 0.000 0.478 156 Y N 1.894 122.252 120.300 0.098 0.000 2.081 156 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 156 Y C 2.320 178.296 175.900 0.128 0.000 1.163 156 Y CA 1.956 60.123 58.100 0.112 0.000 1.135 156 Y CB -0.540 38.011 38.460 0.152 0.000 0.970 156 Y HN -0.041 nan 8.280 nan 0.000 0.498 157 A N 0.097 123.039 122.820 0.203 0.000 1.940 157 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 157 A C 2.318 179.947 177.584 0.075 0.000 1.176 157 A CA 2.110 54.236 52.037 0.148 0.000 0.631 157 A CB -1.194 18.006 19.000 0.335 0.000 0.814 157 A HN 0.597 nan 8.150 nan 0.000 0.446 158 I N -0.122 120.500 120.570 0.087 0.000 2.179 158 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 158 I C 2.345 178.470 176.117 0.013 0.000 1.088 158 I CA 1.278 62.612 61.300 0.056 0.000 1.357 158 I CB -0.434 37.609 38.000 0.071 0.000 1.051 158 I HN 0.382 nan 8.210 nan 0.000 0.409 159 N N 0.923 119.618 118.700 -0.008 0.000 2.149 159 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 159 N C 1.894 177.342 175.510 -0.104 0.000 1.019 159 N CA 1.589 54.613 53.050 -0.043 0.000 0.857 159 N CB -0.160 38.313 38.487 -0.024 0.000 0.997 159 N HN 0.352 nan 8.380 nan 0.000 0.426 160 A N 0.926 123.627 122.820 -0.198 0.000 2.076 160 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 160 A C 1.861 179.396 177.584 -0.082 0.000 1.160 160 A CA 0.909 52.829 52.037 -0.194 0.000 0.653 160 A CB -0.343 18.493 19.000 -0.273 0.000 0.801 160 A HN 0.233 nan 8.150 nan 0.000 0.455 161 L N 0.053 121.253 121.223 -0.040 0.000 2.741 161 L HA 0.183 4.523 4.340 -0.000 0.000 0.237 161 L C -0.025 176.838 176.870 -0.011 0.000 1.178 161 L CA -0.198 54.635 54.840 -0.013 0.000 0.973 161 L CB -0.120 41.949 42.059 0.016 0.000 1.255 161 L HN 0.320 nan 8.230 nan 0.000 0.498 162 S N 0.000 115.690 115.700 -0.017 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 162 S CB 0.000 63.204 63.200 0.006 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517