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 1xz2_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 3.817 125.054 121.223 0.023 0.000 2.361 2 L HA 0.483 4.823 4.340 -0.001 0.000 0.278 2 L C 1.094 177.976 176.870 0.020 0.000 1.113 2 L CA 0.300 55.161 54.840 0.035 0.000 0.849 2 L CB 1.284 43.380 42.059 0.061 0.000 1.155 2 L HN 0.986 nan 8.230 nan 0.000 0.452 3 S N 3.413 119.122 115.700 0.014 0.000 2.655 3 S HA 0.376 4.845 4.470 -0.001 0.000 0.265 3 S C -1.827 172.776 174.600 0.005 0.000 1.240 3 S CA -1.237 56.967 58.200 0.007 0.000 0.986 3 S CB 1.135 64.337 63.200 0.003 0.000 0.985 3 S HN 0.369 nan 8.310 nan 0.000 0.562 4 P HA -0.047 nan 4.420 nan 0.000 0.216 4 P C 1.539 178.836 177.300 -0.005 0.000 1.150 4 P CA 1.943 65.041 63.100 -0.002 0.000 0.837 4 P CB -0.309 31.389 31.700 -0.003 0.000 0.786 5 A N -0.118 122.700 122.820 -0.004 0.000 1.902 5 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 5 A C 2.032 179.613 177.584 -0.005 0.000 1.181 5 A CA 1.988 54.022 52.037 -0.005 0.000 0.623 5 A CB -1.376 17.620 19.000 -0.006 0.000 0.818 5 A HN 0.092 nan 8.150 nan 0.000 0.443 6 D N -0.116 120.284 120.400 -0.000 0.000 2.117 6 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 6 D C 1.923 178.216 176.300 -0.011 0.000 0.987 6 D CA 1.444 55.447 54.000 0.005 0.000 0.829 6 D CB -0.253 40.561 40.800 0.024 0.000 0.961 6 D HN 0.507 nan 8.370 nan 0.000 0.460 7 K N 0.008 120.400 120.400 -0.013 0.000 2.097 7 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 7 K C 2.190 178.762 176.600 -0.046 0.000 1.050 7 K CA 1.113 57.378 56.287 -0.037 0.000 0.938 7 K CB -0.117 32.370 32.500 -0.022 0.000 0.718 7 K HN 0.030 nan 8.250 nan 0.000 0.442 8 T N 1.419 115.958 114.554 -0.025 0.000 2.746 8 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 8 T C 1.550 176.241 174.700 -0.016 0.000 1.039 8 T CA 1.286 63.375 62.100 -0.019 0.000 1.142 8 T CB -0.239 68.623 68.868 -0.010 0.000 0.866 8 T HN 0.185 nan 8.240 nan 0.000 0.444 9 N N 0.943 119.634 118.700 -0.015 0.000 2.084 9 N HA -0.062 4.677 4.740 -0.001 0.000 0.190 9 N C 1.966 177.473 175.510 -0.006 0.000 1.030 9 N CA 0.750 53.797 53.050 -0.005 0.000 0.849 9 N CB -0.822 37.662 38.487 -0.004 0.000 1.012 9 N HN 0.191 nan 8.380 nan 0.000 0.423 10 V N 1.749 121.630 119.914 -0.055 0.000 2.295 10 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 10 V C 2.200 178.251 176.094 -0.071 0.000 1.049 10 V CA 1.462 63.685 62.300 -0.128 0.000 1.024 10 V CB -0.344 31.246 31.823 -0.388 0.000 0.648 10 V HN 0.317 nan 8.190 nan 0.000 0.447 11 K N 0.181 120.540 120.400 -0.069 0.000 2.063 11 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 11 K C 2.297 178.929 176.600 0.053 0.000 1.048 11 K CA 1.572 57.855 56.287 -0.007 0.000 0.928 11 K CB -0.432 32.055 32.500 -0.022 0.000 0.713 11 K HN 0.486 nan 8.250 nan 0.000 0.442 12 A N 1.558 124.400 122.820 0.038 0.000 1.877 12 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 12 A C 2.396 180.025 177.584 0.074 0.000 1.186 12 A CA 1.862 53.927 52.037 0.047 0.000 0.620 12 A CB -0.658 18.362 19.000 0.032 0.000 0.822 12 A HN 0.339 nan 8.150 nan 0.000 0.443 13 A N -1.671 121.209 122.820 0.100 0.000 1.873 13 A HA -0.176 4.143 4.320 -0.001 0.000 0.215 13 A C 2.154 179.835 177.584 0.161 0.000 1.186 13 A CA 1.294 53.414 52.037 0.138 0.000 0.616 13 A CB -0.899 18.210 19.000 0.182 0.000 0.823 13 A HN 0.813 nan 8.150 nan 0.000 0.442 14 W N 0.675 121.974 121.300 -0.003 0.000 2.425 14 W HA -0.103 4.556 4.660 -0.002 0.000 0.277 14 W C 2.074 178.600 176.519 0.011 0.000 1.231 14 W CA 1.254 58.602 57.345 0.004 0.000 1.248 14 W CB -0.228 29.204 29.460 -0.046 0.000 1.117 14 W HN 0.418 nan 8.180 nan 0.000 0.568 15 G N 0.355 109.217 108.800 0.103 0.000 2.422 15 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 15 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 15 G C 1.619 176.503 174.900 -0.027 0.000 1.140 15 G CA 0.578 45.696 45.100 0.031 0.000 0.775 15 G HN -0.000 nan 8.290 nan 0.000 0.545 16 K N 0.481 120.874 120.400 -0.013 0.000 2.148 16 K HA 0.022 4.342 4.320 -0.001 0.000 0.204 16 K C 2.588 179.159 176.600 -0.048 0.000 1.050 16 K CA 0.602 56.884 56.287 -0.008 0.000 0.942 16 K CB -0.362 32.155 32.500 0.028 0.000 0.724 16 K HN 0.258 nan 8.250 nan 0.000 0.446 17 V N 0.240 120.055 119.914 -0.164 0.000 2.307 17 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 17 V C 1.931 177.827 176.094 -0.331 0.000 1.045 17 V CA 1.545 63.660 62.300 -0.307 0.000 1.024 17 V CB -1.081 30.297 31.823 -0.741 0.000 0.651 17 V HN 0.615 nan 8.190 nan 0.000 0.449 18 G N 0.599 109.207 108.800 -0.320 0.000 2.702 18 G HA2 -0.422 3.537 3.960 -0.001 0.000 0.342 18 G HA3 -0.422 3.537 3.960 -0.001 0.000 0.342 18 G C 1.237 175.977 174.900 -0.267 0.000 1.258 18 G CA 1.200 46.170 45.100 -0.217 0.000 0.990 18 G HN 1.134 nan 8.290 nan 0.000 0.548 19 A N -1.090 121.561 122.820 -0.282 0.000 2.216 19 A HA 0.141 4.460 4.320 -0.001 0.000 0.214 19 A C 1.759 179.043 177.584 -0.500 0.000 1.160 19 A CA 1.864 53.690 52.037 -0.352 0.000 0.725 19 A CB -0.440 18.344 19.000 -0.361 0.000 0.784 19 A HN 0.709 nan 8.150 nan 0.000 0.472 20 H N -0.946 117.844 119.070 -0.468 0.000 2.539 20 H HA 0.274 4.829 4.556 -0.001 0.000 0.269 20 H C 2.266 177.073 175.328 -0.869 0.000 0.980 20 H CA 0.569 56.175 56.048 -0.735 0.000 1.152 20 H CB -0.091 28.988 29.762 -1.138 0.000 1.407 20 H HN 0.552 nan 8.280 nan 0.000 0.564 21 A N 1.128 123.640 122.820 -0.513 0.000 1.884 21 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 21 A C 2.775 180.262 177.584 -0.162 0.000 1.197 21 A CA 2.011 53.836 52.037 -0.354 0.000 0.637 21 A CB -1.230 17.687 19.000 -0.138 0.000 0.827 21 A HN 0.469 nan 8.150 nan 0.000 0.450 22 G N -0.962 107.764 108.800 -0.122 0.000 2.418 22 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 22 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 22 G C 1.503 176.384 174.900 -0.032 0.000 1.158 22 G CA 1.145 46.218 45.100 -0.045 0.000 0.771 22 G HN 0.708 nan 8.290 nan 0.000 0.545 23 E N -0.339 119.813 120.200 -0.079 0.000 2.077 23 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 23 E C 2.101 178.773 176.600 0.120 0.000 0.989 23 E CA 0.825 57.226 56.400 0.003 0.000 0.800 23 E CB -0.322 29.373 29.700 -0.009 0.000 0.746 23 E HN 0.730 nan 8.360 nan 0.000 0.452 24 Y N -0.361 119.870 120.300 -0.115 0.000 2.242 24 Y HA -0.088 4.462 4.550 -0.001 0.000 0.291 24 Y C 2.553 178.428 175.900 -0.040 0.000 1.137 24 Y CA 0.099 58.117 58.100 -0.136 0.000 1.181 24 Y CB -0.215 38.111 38.460 -0.224 0.000 0.989 24 Y HN 0.228 nan 8.280 nan 0.000 0.527 25 G N 0.229 109.114 108.800 0.142 0.000 2.418 25 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 25 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 25 G C 1.838 176.769 174.900 0.052 0.000 1.158 25 G CA 0.946 46.105 45.100 0.097 0.000 0.771 25 G HN 0.440 nan 8.290 nan 0.000 0.545 26 A N 0.624 123.479 122.820 0.059 0.000 1.898 26 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 26 A C 2.144 179.764 177.584 0.060 0.000 1.181 26 A CA 1.991 54.063 52.037 0.058 0.000 0.620 26 A CB -0.468 18.567 19.000 0.058 0.000 0.819 26 A HN 0.479 nan 8.150 nan 0.000 0.442 27 E N -0.056 120.192 120.200 0.080 0.000 2.051 27 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 27 E C 2.154 178.768 176.600 0.023 0.000 0.991 27 E CA 1.124 57.571 56.400 0.077 0.000 0.799 27 E CB -0.276 29.483 29.700 0.100 0.000 0.748 27 E HN 0.525 nan 8.360 nan 0.000 0.449 28 A N 1.039 123.865 122.820 0.010 0.000 1.908 28 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 28 A C 2.214 179.735 177.584 -0.105 0.000 1.181 28 A CA 1.326 53.345 52.037 -0.030 0.000 0.627 28 A CB -0.685 18.316 19.000 0.001 0.000 0.818 28 A HN 0.317 nan 8.150 nan 0.000 0.445 29 L N -1.040 120.095 121.223 -0.146 0.000 2.046 29 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 29 L C 2.668 179.283 176.870 -0.425 0.000 1.077 29 L CA 1.856 56.464 54.840 -0.388 0.000 0.747 29 L CB -0.521 41.370 42.059 -0.280 0.000 0.896 29 L HN 0.593 nan 8.230 nan 0.000 0.432 30 E N 0.378 120.530 120.200 -0.080 0.000 2.110 30 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 30 E C 2.357 178.973 176.600 0.027 0.000 0.988 30 E CA 0.926 57.374 56.400 0.081 0.000 0.804 30 E CB 0.128 29.924 29.700 0.160 0.000 0.745 30 E HN 0.335 nan 8.360 nan 0.000 0.458 31 R N 0.026 120.512 120.500 -0.024 0.000 2.083 31 R HA -0.148 4.191 4.340 -0.001 0.000 0.237 31 R C 2.558 178.853 176.300 -0.007 0.000 1.137 31 R CA 1.849 57.935 56.100 -0.023 0.000 0.951 31 R CB -0.344 29.936 30.300 -0.033 0.000 0.851 31 R HN 0.338 nan 8.270 nan 0.000 0.434 32 M N -0.006 119.568 119.600 -0.044 0.000 2.086 32 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 32 M C 1.466 177.825 176.300 0.099 0.000 1.067 32 M CA 1.775 57.108 55.300 0.055 0.000 1.116 32 M CB -0.053 32.463 32.600 -0.139 0.000 1.348 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.707 120.704 119.950 0.078 0.000 2.161 33 F HA -0.182 4.345 4.527 0.000 0.000 0.300 33 F C 2.109 177.930 175.800 0.035 0.000 1.089 33 F CA 1.250 59.281 58.000 0.053 0.000 1.282 33 F CB -1.080 37.922 39.000 0.004 0.000 1.010 33 F HN 0.172 nan 8.300 nan 0.000 0.485 34 L N -1.612 119.714 121.223 0.172 0.000 2.131 34 L HA -0.111 4.228 4.340 -0.001 0.000 0.206 34 L C 2.359 179.200 176.870 -0.050 0.000 1.087 34 L CA 0.989 55.863 54.840 0.057 0.000 0.767 34 L CB -0.615 41.457 42.059 0.022 0.000 0.917 34 L HN -0.005 nan 8.230 nan 0.000 0.441 35 S N -0.865 114.741 115.700 -0.157 0.000 2.425 35 S HA 0.072 4.541 4.470 -0.001 0.000 0.225 35 S C 0.384 174.553 174.600 -0.719 0.000 1.024 35 S CA 0.707 58.608 58.200 -0.500 0.000 0.951 35 S CB 0.079 62.838 63.200 -0.735 0.000 0.796 35 S HN 0.196 nan 8.310 nan 0.000 0.498 36 F N 0.808 120.812 119.950 0.089 0.000 2.660 36 F HA 0.380 4.906 4.527 -0.002 0.000 0.352 36 F C -2.334 173.546 175.800 0.134 0.000 1.257 36 F CA -2.066 55.992 58.000 0.097 0.000 1.200 36 F CB 1.368 40.422 39.000 0.090 0.000 1.473 36 F HN -0.042 nan 8.300 nan 0.000 0.561 37 P HA -0.154 nan 4.420 nan 0.000 0.222 37 P C 1.775 179.192 177.300 0.194 0.000 1.147 37 P CA 1.442 64.652 63.100 0.184 0.000 0.790 37 P CB -0.131 31.632 31.700 0.105 0.000 0.780 38 T N -3.511 111.164 114.554 0.201 0.000 2.929 38 T HA -0.167 4.182 4.350 -0.001 0.000 0.271 38 T C 1.705 176.543 174.700 0.230 0.000 1.085 38 T CA 1.896 64.097 62.100 0.169 0.000 1.125 38 T CB -1.819 67.139 68.868 0.150 0.000 0.874 38 T HN 0.244 nan 8.240 nan 0.000 0.494 39 T N 0.254 115.009 114.554 0.335 0.000 2.929 39 T HA -0.006 4.343 4.350 -0.001 0.000 0.271 39 T C 1.800 176.845 174.700 0.574 0.000 1.085 39 T CA 0.796 63.182 62.100 0.476 0.000 1.125 39 T CB -0.517 68.614 68.868 0.437 0.000 0.874 39 T HN 0.455 nan 8.240 nan 0.000 0.494 40 K N 1.287 121.920 120.400 0.388 0.000 2.360 40 K HA -0.075 4.244 4.320 -0.001 0.000 0.201 40 K C 2.565 179.251 176.600 0.143 0.000 1.046 40 K CA 1.578 57.984 56.287 0.197 0.000 0.945 40 K CB -0.499 32.012 32.500 0.018 0.000 0.750 40 K HN 0.714 nan 8.250 nan 0.000 0.464 41 T N -1.766 112.820 114.554 0.054 0.000 2.977 41 T HA -0.159 4.190 4.350 -0.001 0.000 0.271 41 T C 1.447 175.981 174.700 -0.277 0.000 1.105 41 T CA 0.940 62.949 62.100 -0.153 0.000 1.116 41 T CB -0.296 68.388 68.868 -0.307 0.000 0.878 41 T HN 0.195 nan 8.240 nan 0.000 0.509 42 Y N -0.006 120.297 120.300 0.006 0.000 2.482 42 Y HA 0.423 4.972 4.550 -0.002 0.000 0.270 42 Y C 0.430 176.015 175.900 -0.525 0.000 1.152 42 Y CA -0.928 57.017 58.100 -0.258 0.000 1.292 42 Y CB 0.108 38.341 38.460 -0.377 0.000 1.070 42 Y HN 0.238 nan 8.280 nan 0.000 0.528 43 F N 0.408 120.333 119.950 -0.042 0.000 2.679 43 F HA 0.356 4.882 4.527 -0.001 0.000 0.354 43 F C -1.868 173.836 175.800 -0.160 0.000 1.423 43 F CA -2.203 55.609 58.000 -0.313 0.000 1.141 43 F CB 0.579 39.161 39.000 -0.696 0.000 1.168 43 F HN -0.113 nan 8.300 nan 0.000 0.530 44 P HA -0.143 nan 4.420 nan 0.000 0.229 44 P C 1.131 178.557 177.300 0.210 0.000 1.160 44 P CA 1.382 64.564 63.100 0.137 0.000 0.777 44 P CB -0.137 31.614 31.700 0.086 0.000 0.814 45 H N -2.426 116.721 119.070 0.128 0.000 2.539 45 H HA 0.222 4.778 4.556 -0.000 0.000 0.267 45 H C 0.326 175.857 175.328 0.338 0.000 0.982 45 H CA -0.656 55.506 56.048 0.191 0.000 1.146 45 H CB -1.134 28.735 29.762 0.178 0.000 1.382 45 H HN 0.117 nan 8.280 nan 0.000 0.577 46 F N 1.724 121.522 119.950 -0.253 0.000 2.379 46 F HA 0.166 4.691 4.527 -0.003 0.000 0.332 46 F C 0.635 176.362 175.800 -0.123 0.000 1.096 46 F CA -1.310 56.564 58.000 -0.209 0.000 1.105 46 F CB 1.300 40.158 39.000 -0.237 0.000 1.189 46 F HN -0.012 nan 8.300 nan 0.000 0.515 47 D N 3.492 123.898 120.400 0.010 0.000 2.325 47 D HA 0.150 4.789 4.640 -0.001 0.000 0.251 47 D C 0.149 176.446 176.300 -0.004 0.000 1.196 47 D CA 0.137 54.130 54.000 -0.012 0.000 0.866 47 D CB 0.837 41.610 40.800 -0.045 0.000 1.101 47 D HN 0.460 nan 8.370 nan 0.000 0.476 48 L N 2.714 123.922 121.223 -0.025 0.000 2.700 48 L HA 0.093 4.432 4.340 -0.001 0.000 0.234 48 L C 1.039 177.919 176.870 0.017 0.000 1.156 48 L CA -0.301 54.504 54.840 -0.058 0.000 0.946 48 L CB -0.241 41.666 42.059 -0.253 0.000 1.216 48 L HN 0.319 nan 8.230 nan 0.000 0.493 49 S N -1.801 113.914 115.700 0.025 0.000 2.584 49 S HA 0.005 4.474 4.470 -0.001 0.000 0.270 49 S C 0.122 174.782 174.600 0.100 0.000 1.346 49 S CA -0.479 57.757 58.200 0.060 0.000 1.018 49 S CB 0.498 63.722 63.200 0.041 0.000 0.899 49 S HN 0.293 nan 8.310 nan 0.000 0.542 50 H N 0.849 119.938 119.070 0.032 0.000 3.070 50 H HA 0.354 4.910 4.556 -0.001 0.000 0.313 50 H C 1.609 176.956 175.328 0.031 0.000 0.997 50 H CA 1.399 57.470 56.048 0.038 0.000 1.438 50 H CB -0.420 29.359 29.762 0.029 0.000 1.455 50 H HN 1.220 nan 8.280 nan 0.000 0.575 51 G N 3.383 111.936 108.800 -0.411 0.000 2.162 51 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 51 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 51 G C 0.485 175.303 174.900 -0.136 0.000 0.976 51 G CA 0.594 45.491 45.100 -0.339 0.000 0.655 51 G HN 1.111 nan 8.290 nan 0.000 0.533 52 S N -0.138 115.519 115.700 -0.073 0.000 2.563 52 S HA 0.564 5.034 4.470 -0.001 0.000 0.284 52 S C 1.870 176.431 174.600 -0.065 0.000 1.331 52 S CA 0.630 58.797 58.200 -0.056 0.000 1.047 52 S CB 1.475 64.651 63.200 -0.040 0.000 0.859 52 S HN 1.787 nan 8.310 nan 0.000 0.514 53 A N 2.872 125.645 122.820 -0.078 0.000 1.933 53 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 53 A C 2.331 179.847 177.584 -0.113 0.000 1.175 53 A CA 1.658 53.648 52.037 -0.079 0.000 0.628 53 A CB -0.932 18.023 19.000 -0.074 0.000 0.814 53 A HN 0.962 nan 8.150 nan 0.000 0.444 54 Q N -0.565 119.105 119.800 -0.216 0.000 2.084 54 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 54 Q C 2.136 178.007 176.000 -0.215 0.000 0.978 54 Q CA 1.605 57.148 55.803 -0.433 0.000 0.844 54 Q CB -0.343 27.822 28.738 -0.955 0.000 0.898 54 Q HN 0.490 nan 8.270 nan 0.000 0.426 55 V N 1.353 121.244 119.914 -0.038 0.000 2.343 55 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 55 V C 2.077 178.252 176.094 0.136 0.000 1.051 55 V CA 1.751 64.160 62.300 0.180 0.000 1.036 55 V CB -0.432 31.504 31.823 0.188 0.000 0.654 55 V HN 0.296 nan 8.190 nan 0.000 0.451 56 K N 0.173 120.602 120.400 0.049 0.000 2.032 56 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 56 K C 2.252 178.886 176.600 0.057 0.000 1.048 56 K CA 1.593 57.902 56.287 0.036 0.000 0.927 56 K CB -0.678 31.820 32.500 -0.004 0.000 0.712 56 K HN 0.559 nan 8.250 nan 0.000 0.441 57 G N 0.285 109.118 108.800 0.056 0.000 2.402 57 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.216 57 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.216 57 G C 1.329 176.332 174.900 0.171 0.000 1.162 57 G CA 1.032 46.180 45.100 0.080 0.000 0.777 57 G HN 0.317 nan 8.290 nan 0.000 0.539 58 H N 0.904 120.052 119.070 0.130 0.000 2.357 58 H HA 0.022 4.578 4.556 0.001 0.000 0.301 58 H C 2.689 178.123 175.328 0.177 0.000 1.082 58 H CA 1.671 57.858 56.048 0.231 0.000 1.342 58 H CB -0.616 29.410 29.762 0.441 0.000 1.389 58 H HN 0.216 nan 8.280 nan 0.000 0.511 59 G N 0.825 109.660 108.800 0.057 0.000 2.422 59 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 59 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 59 G C 1.783 176.688 174.900 0.008 0.000 1.146 59 G CA 0.791 45.886 45.100 -0.008 0.000 0.769 59 G HN 0.347 nan 8.290 nan 0.000 0.547 60 K N 1.069 121.490 120.400 0.035 0.000 2.057 60 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 60 K C 2.380 179.011 176.600 0.052 0.000 1.050 60 K CA 1.140 57.452 56.287 0.040 0.000 0.935 60 K CB -0.302 32.220 32.500 0.037 0.000 0.715 60 K HN 0.251 nan 8.250 nan 0.000 0.439 61 K N 0.477 120.912 120.400 0.058 0.000 2.057 61 K HA -0.080 4.240 4.320 -0.001 0.000 0.207 61 K C 2.196 178.823 176.600 0.045 0.000 1.049 61 K CA 1.260 57.593 56.287 0.077 0.000 0.931 61 K CB -0.188 32.402 32.500 0.149 0.000 0.714 61 K HN -0.037 nan 8.250 nan 0.000 0.440 62 V N 1.743 121.629 119.914 -0.046 0.000 2.295 62 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 62 V C 2.484 178.620 176.094 0.070 0.000 1.049 62 V CA 2.097 64.381 62.300 -0.028 0.000 1.024 62 V CB -0.758 30.988 31.823 -0.127 0.000 0.648 62 V HN 0.359 nan 8.190 nan 0.000 0.447 63 A N -0.143 122.744 122.820 0.112 0.000 1.883 63 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 63 A C 1.992 179.725 177.584 0.249 0.000 1.186 63 A CA 2.117 54.300 52.037 0.244 0.000 0.624 63 A CB -0.704 18.416 19.000 0.200 0.000 0.822 63 A HN 0.542 nan 8.150 nan 0.000 0.444 64 D N 0.034 120.527 120.400 0.156 0.000 2.149 64 D HA -0.068 4.572 4.640 -0.001 0.000 0.198 64 D C 2.211 178.578 176.300 0.111 0.000 0.990 64 D CA 1.491 55.573 54.000 0.137 0.000 0.839 64 D CB -0.429 40.429 40.800 0.097 0.000 0.948 64 D HN 0.434 nan 8.370 nan 0.000 0.460 65 A N 0.509 123.380 122.820 0.086 0.000 1.902 65 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 65 A C 2.370 179.964 177.584 0.017 0.000 1.181 65 A CA 0.934 53.002 52.037 0.052 0.000 0.623 65 A CB -0.735 18.296 19.000 0.052 0.000 0.818 65 A HN 0.225 nan 8.150 nan 0.000 0.443 66 L N -0.897 120.326 121.223 0.001 0.000 2.141 66 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 66 L C 2.723 179.427 176.870 -0.277 0.000 1.094 66 L CA 1.562 56.313 54.840 -0.147 0.000 0.763 66 L CB -0.764 41.143 42.059 -0.253 0.000 0.908 66 L HN 0.332 nan 8.230 nan 0.000 0.437 67 T N -0.648 113.874 114.554 -0.054 0.000 2.746 67 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 67 T C 1.704 176.427 174.700 0.039 0.000 1.039 67 T CA 1.691 63.821 62.100 0.049 0.000 1.142 67 T CB -0.290 68.781 68.868 0.339 0.000 0.866 67 T HN 0.273 nan 8.240 nan 0.000 0.444 68 N N 1.393 120.140 118.700 0.077 0.000 2.120 68 N HA -0.046 4.693 4.740 -0.001 0.000 0.188 68 N C 1.886 177.496 175.510 0.167 0.000 1.024 68 N CA 1.511 54.639 53.050 0.131 0.000 0.852 68 N CB -0.440 38.081 38.487 0.055 0.000 1.003 68 N HN 0.361 nan 8.380 nan 0.000 0.424 69 A N -0.093 122.773 122.820 0.075 0.000 1.902 69 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 69 A C 2.433 180.111 177.584 0.156 0.000 1.181 69 A CA 1.587 53.694 52.037 0.117 0.000 0.623 69 A CB -0.901 18.151 19.000 0.087 0.000 0.818 69 A HN 0.170 nan 8.150 nan 0.000 0.443 70 V N -0.086 119.834 119.914 0.010 0.000 2.343 70 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 70 V C 3.027 179.088 176.094 -0.056 0.000 1.051 70 V CA 1.978 64.184 62.300 -0.158 0.000 1.036 70 V CB -1.194 30.402 31.823 -0.378 0.000 0.654 70 V HN 0.611 nan 8.190 nan 0.000 0.451 71 A N -0.926 121.895 122.820 0.003 0.000 2.015 71 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 71 A C 1.518 178.978 177.584 -0.207 0.000 1.163 71 A CA 1.529 53.528 52.037 -0.064 0.000 0.646 71 A CB -0.557 18.429 19.000 -0.022 0.000 0.806 71 A HN 0.741 nan 8.150 nan 0.000 0.448 72 H N -1.844 117.230 119.070 0.007 0.000 2.507 72 H HA 0.325 4.880 4.556 -0.001 0.000 0.281 72 H C 1.093 176.436 175.328 0.024 0.000 1.160 72 H CA 0.062 56.118 56.048 0.014 0.000 0.981 72 H CB 0.432 30.203 29.762 0.014 0.000 1.665 72 H HN 0.124 nan 8.280 nan 0.000 0.554 73 V N 0.146 120.110 119.914 0.082 0.000 2.568 73 V HA -0.213 3.906 4.120 -0.001 0.000 0.253 73 V C 1.122 177.260 176.094 0.075 0.000 1.072 73 V CA 2.105 64.462 62.300 0.096 0.000 1.084 73 V CB 0.090 31.939 31.823 0.044 0.000 0.676 73 V HN 0.578 nan 8.190 nan 0.000 0.469 74 D N -0.669 119.760 120.400 0.050 0.000 2.339 74 D HA 0.053 4.692 4.640 -0.001 0.000 0.217 74 D C 0.396 176.724 176.300 0.047 0.000 1.050 74 D CA 0.613 54.636 54.000 0.037 0.000 0.856 74 D CB 0.389 41.200 40.800 0.018 0.000 0.922 74 D HN 0.577 nan 8.370 nan 0.000 0.518 75 D N -0.061 120.385 120.400 0.076 0.000 2.945 75 D HA 0.163 4.802 4.640 -0.001 0.000 0.340 75 D C 1.110 177.457 176.300 0.079 0.000 1.240 75 D CA -0.095 53.952 54.000 0.079 0.000 0.749 75 D CB 0.122 40.990 40.800 0.113 0.000 1.217 75 D HN -0.204 nan 8.370 nan 0.000 0.514 76 M N 0.050 119.680 119.600 0.050 0.000 2.193 76 M HA 0.099 4.579 4.480 -0.001 0.000 0.265 76 M C -0.868 175.422 176.300 -0.016 0.000 1.071 76 M CA 1.092 56.406 55.300 0.022 0.000 1.140 76 M CB -0.690 31.914 32.600 0.007 0.000 1.369 76 M HN 0.111 nan 8.290 nan 0.000 0.423 77 P HA -0.161 nan 4.420 nan 0.000 0.216 77 P C 0.777 178.065 177.300 -0.020 0.000 1.150 77 P CA 1.420 64.505 63.100 -0.026 0.000 0.843 77 P CB -0.200 31.488 31.700 -0.020 0.000 0.787 78 N N -0.375 118.318 118.700 -0.012 0.000 2.135 78 N HA -0.089 4.651 4.740 -0.001 0.000 0.186 78 N C 1.633 177.113 175.510 -0.050 0.000 1.027 78 N CA 1.412 54.452 53.050 -0.017 0.000 0.849 78 N CB -0.894 37.593 38.487 -0.001 0.000 1.002 78 N HN -0.075 nan 8.380 nan 0.000 0.425 79 A N 0.232 123.002 122.820 -0.084 0.000 1.972 79 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 79 A C 1.770 179.281 177.584 -0.120 0.000 1.169 79 A CA 0.931 52.852 52.037 -0.194 0.000 0.635 79 A CB -0.529 18.291 19.000 -0.301 0.000 0.810 79 A HN 0.382 nan 8.150 nan 0.000 0.446 80 L N -0.522 120.660 121.223 -0.068 0.000 2.741 80 L HA 0.111 4.451 4.340 -0.001 0.000 0.237 80 L C 2.151 179.012 176.870 -0.014 0.000 1.178 80 L CA 0.363 55.178 54.840 -0.041 0.000 0.973 80 L CB -0.002 42.025 42.059 -0.053 0.000 1.255 80 L HN 0.423 nan 8.230 nan 0.000 0.498 81 S N 1.263 116.956 115.700 -0.013 0.000 2.359 81 S HA -0.284 4.185 4.470 -0.001 0.000 0.223 81 S C 2.216 176.838 174.600 0.036 0.000 1.039 81 S CA 1.919 60.125 58.200 0.010 0.000 1.042 81 S CB 0.100 63.303 63.200 0.006 0.000 0.915 81 S HN 0.541 nan 8.310 nan 0.000 0.439 82 A N 1.078 123.920 122.820 0.036 0.000 1.933 82 A HA 0.059 4.378 4.320 -0.001 0.000 0.218 82 A C 2.261 179.901 177.584 0.094 0.000 1.175 82 A CA 1.471 53.543 52.037 0.058 0.000 0.628 82 A CB -0.714 18.315 19.000 0.048 0.000 0.814 82 A HN 0.594 nan 8.150 nan 0.000 0.444 83 L N -0.873 120.412 121.223 0.104 0.000 2.109 83 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 83 L C 2.801 179.812 176.870 0.234 0.000 1.086 83 L CA 1.172 56.130 54.840 0.196 0.000 0.760 83 L CB -0.394 41.755 42.059 0.151 0.000 0.910 83 L HN 0.316 nan 8.230 nan 0.000 0.437 84 S N -0.215 115.547 115.700 0.103 0.000 2.368 84 S HA -0.229 4.240 4.470 -0.001 0.000 0.225 84 S C 1.563 176.212 174.600 0.083 0.000 1.030 84 S CA 1.710 59.952 58.200 0.071 0.000 0.999 84 S CB -0.209 63.000 63.200 0.015 0.000 0.844 84 S HN 0.468 nan 8.310 nan 0.000 0.459 85 D N 0.944 121.398 120.400 0.090 0.000 2.084 85 D HA -0.109 4.530 4.640 -0.001 0.000 0.194 85 D C 1.931 178.282 176.300 0.086 0.000 0.990 85 D CA 0.844 54.917 54.000 0.122 0.000 0.826 85 D CB -0.291 40.603 40.800 0.156 0.000 0.971 85 D HN 0.191 nan 8.370 nan 0.000 0.453 86 L N -0.096 121.186 121.223 0.098 0.000 2.042 86 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 86 L C 1.962 178.805 176.870 -0.046 0.000 1.076 86 L CA 2.018 56.876 54.840 0.030 0.000 0.749 86 L CB -0.791 41.281 42.059 0.021 0.000 0.893 86 L HN 0.185 nan 8.230 nan 0.000 0.432 87 H N -1.009 118.076 119.070 0.026 0.000 2.395 87 H HA 0.098 4.655 4.556 0.001 0.000 0.299 87 H C 2.140 177.381 175.328 -0.146 0.000 1.070 87 H CA 1.340 57.426 56.048 0.063 0.000 1.356 87 H CB -0.294 29.625 29.762 0.262 0.000 1.401 87 H HN 0.486 nan 8.280 nan 0.000 0.524 88 A N 0.186 122.896 122.820 -0.183 0.000 1.929 88 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 88 A C 1.340 178.516 177.584 -0.680 0.000 1.176 88 A CA 1.534 53.149 52.037 -0.703 0.000 0.628 88 A CB -0.113 18.476 19.000 -0.685 0.000 0.816 88 A HN 0.471 nan 8.150 nan 0.000 0.444 89 H N -2.317 116.671 119.070 -0.136 0.000 2.874 89 H HA 0.263 4.818 4.556 -0.002 0.000 0.264 89 H C 1.558 176.826 175.328 -0.098 0.000 1.007 89 H CA 0.751 56.734 56.048 -0.108 0.000 1.207 89 H CB 0.549 30.275 29.762 -0.059 0.000 1.487 89 H HN 0.448 nan 8.280 nan 0.000 0.505 90 K N 0.510 120.890 120.400 -0.032 0.000 2.418 90 K HA 0.184 4.504 4.320 -0.001 0.000 0.208 90 K C 1.887 178.431 176.600 -0.093 0.000 1.261 90 K CA -0.001 56.255 56.287 -0.051 0.000 0.874 90 K CB 0.538 33.011 32.500 -0.045 0.000 1.451 90 K HN 0.007 nan 8.250 nan 0.000 0.466 91 L N 0.829 121.969 121.223 -0.138 0.000 2.044 91 L HA 0.005 4.344 4.340 -0.001 0.000 0.205 91 L C 0.331 177.155 176.870 -0.077 0.000 1.075 91 L CA 0.753 55.506 54.840 -0.145 0.000 0.747 91 L CB -0.307 41.592 42.059 -0.266 0.000 0.903 91 L HN 0.223 nan 8.230 nan 0.000 0.435 92 R N -0.503 119.929 120.500 -0.113 0.000 3.264 92 R HA -0.128 4.212 4.340 -0.001 0.000 0.251 92 R C -0.827 175.514 176.300 0.069 0.000 0.971 92 R CA 0.002 56.020 56.100 -0.137 0.000 0.658 92 R CB -2.201 28.028 30.300 -0.118 0.000 1.095 92 R HN 0.044 nan 8.270 nan 0.000 0.443 93 V N 1.082 121.060 119.914 0.107 0.000 2.508 93 V HA 0.015 4.135 4.120 -0.001 0.000 0.281 93 V C 1.185 177.425 176.094 0.243 0.000 1.041 93 V CA -0.286 61.944 62.300 -0.118 0.000 1.016 93 V CB 1.195 32.796 31.823 -0.370 0.000 0.984 93 V HN 0.305 nan 8.190 nan 0.000 0.478 94 D N 6.753 127.288 120.400 0.224 0.000 2.493 94 D HA 0.017 4.657 4.640 -0.001 0.000 0.240 94 D C -1.508 174.940 176.300 0.247 0.000 1.142 94 D CA -1.098 53.068 54.000 0.278 0.000 0.872 94 D CB 1.827 42.777 40.800 0.250 0.000 1.173 94 D HN 0.266 nan 8.370 nan 0.000 0.467 95 P HA -0.193 nan 4.420 nan 0.000 0.217 95 P C 1.534 178.935 177.300 0.169 0.000 1.148 95 P CA 1.062 64.230 63.100 0.112 0.000 0.834 95 P CB 0.003 31.640 31.700 -0.104 0.000 0.783 96 V N -2.654 117.321 119.914 0.102 0.000 2.594 96 V HA -0.215 3.904 4.120 -0.001 0.000 0.253 96 V C 1.810 177.920 176.094 0.026 0.000 1.069 96 V CA 1.925 64.256 62.300 0.051 0.000 1.082 96 V CB -1.423 30.422 31.823 0.036 0.000 0.680 96 V HN 0.099 nan 8.190 nan 0.000 0.469 97 N N 0.291 119.005 118.700 0.023 0.000 2.331 97 N HA -0.025 4.714 4.740 -0.001 0.000 0.180 97 N C 1.613 177.013 175.510 -0.183 0.000 1.019 97 N CA 1.696 54.685 53.050 -0.102 0.000 0.881 97 N CB -0.356 38.025 38.487 -0.176 0.000 0.972 97 N HN 0.610 nan 8.380 nan 0.000 0.435 98 F N 2.184 122.072 119.950 -0.102 0.000 2.216 98 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 98 F C 2.386 178.125 175.800 -0.101 0.000 1.085 98 F CA 1.055 58.988 58.000 -0.111 0.000 1.326 98 F CB -0.129 38.781 39.000 -0.150 0.000 1.027 98 F HN 0.130 nan 8.300 nan 0.000 0.497 99 K N 0.420 120.853 120.400 0.055 0.000 2.288 99 K HA -0.049 4.270 4.320 -0.001 0.000 0.201 99 K C 1.686 178.244 176.600 -0.070 0.000 1.048 99 K CA 1.215 57.498 56.287 -0.006 0.000 0.956 99 K CB -0.516 31.967 32.500 -0.028 0.000 0.746 99 K HN 0.304 nan 8.250 nan 0.000 0.461 100 L N 0.570 121.687 121.223 -0.176 0.000 2.044 100 L HA -0.088 4.252 4.340 -0.001 0.000 0.205 100 L C 2.444 179.254 176.870 -0.100 0.000 1.075 100 L CA 0.403 55.034 54.840 -0.347 0.000 0.747 100 L CB -0.476 41.248 42.059 -0.557 0.000 0.903 100 L HN 0.148 nan 8.230 nan 0.000 0.435 101 L N -0.473 120.702 121.223 -0.079 0.000 2.056 101 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 101 L C 2.576 179.456 176.870 0.017 0.000 1.078 101 L CA 1.680 56.496 54.840 -0.040 0.000 0.749 101 L CB -0.505 41.499 42.059 -0.091 0.000 0.901 101 L HN 0.072 nan 8.230 nan 0.000 0.433 102 S N -1.377 114.345 115.700 0.037 0.000 2.382 102 S HA -0.267 4.202 4.470 -0.001 0.000 0.228 102 S C 1.929 176.598 174.600 0.114 0.000 1.027 102 S CA 1.429 59.673 58.200 0.072 0.000 0.991 102 S CB -0.608 62.632 63.200 0.067 0.000 0.823 102 S HN 0.764 nan 8.310 nan 0.000 0.469 103 H N 0.510 119.603 119.070 0.039 0.000 2.353 103 H HA -0.043 4.512 4.556 -0.001 0.000 0.300 103 H C 2.071 177.452 175.328 0.088 0.000 1.090 103 H CA 1.792 57.887 56.048 0.078 0.000 1.327 103 H CB -0.702 29.107 29.762 0.078 0.000 1.383 103 H HN 0.362 nan 8.280 nan 0.000 0.508 104 C N 0.026 119.319 119.300 -0.011 0.000 2.435 104 C HA -0.001 4.458 4.460 -0.001 0.000 0.279 104 C C 2.907 177.850 174.990 -0.079 0.000 1.321 104 C CA 0.629 59.602 59.018 -0.074 0.000 1.752 104 C CB -1.085 26.682 27.740 0.045 0.000 1.959 104 C HN 0.553 nan 8.230 nan 0.000 0.500 105 L N 0.016 121.232 121.223 -0.012 0.000 2.093 105 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 105 L C 2.549 179.427 176.870 0.013 0.000 1.085 105 L CA 1.257 56.120 54.840 0.039 0.000 0.755 105 L CB -0.450 41.678 42.059 0.115 0.000 0.904 105 L HN 0.363 nan 8.230 nan 0.000 0.435 106 L N -1.160 120.060 121.223 -0.006 0.000 2.046 106 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 106 L C 2.502 179.219 176.870 -0.255 0.000 1.077 106 L CA 0.923 55.749 54.840 -0.024 0.000 0.747 106 L CB -0.382 41.718 42.059 0.068 0.000 0.896 106 L HN 0.067 nan 8.230 nan 0.000 0.432 107 V N -0.593 119.137 119.914 -0.306 0.000 2.343 107 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 107 V C 2.537 178.438 176.094 -0.321 0.000 1.051 107 V CA 2.344 64.434 62.300 -0.351 0.000 1.036 107 V CB -0.736 30.880 31.823 -0.345 0.000 0.654 107 V HN 0.488 nan 8.190 nan 0.000 0.451 108 T N 0.462 114.879 114.554 -0.228 0.000 2.708 108 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 108 T C 1.883 176.432 174.700 -0.252 0.000 1.037 108 T CA 1.652 63.641 62.100 -0.186 0.000 1.146 108 T CB -0.311 68.493 68.868 -0.107 0.000 0.865 108 T HN 0.298 nan 8.240 nan 0.000 0.435 109 L N 0.757 121.828 121.223 -0.252 0.000 2.017 109 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 109 L C 3.104 179.689 176.870 -0.475 0.000 1.073 109 L CA 1.270 55.957 54.840 -0.255 0.000 0.745 109 L CB -0.799 41.233 42.059 -0.045 0.000 0.894 109 L HN 0.247 nan 8.230 nan 0.000 0.432 110 A N 0.277 122.557 122.820 -0.901 0.000 1.917 110 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 110 A C 2.480 179.728 177.584 -0.560 0.000 1.182 110 A CA 1.998 53.334 52.037 -1.169 0.000 0.633 110 A CB -0.769 17.494 19.000 -1.228 0.000 0.819 110 A HN 0.431 nan 8.150 nan 0.000 0.448 111 A N -2.254 120.285 122.820 -0.467 0.000 2.121 111 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 111 A C 1.879 179.136 177.584 -0.544 0.000 1.154 111 A CA 1.458 53.225 52.037 -0.450 0.000 0.679 111 A CB -0.596 18.127 19.000 -0.462 0.000 0.795 111 A HN 0.703 nan 8.150 nan 0.000 0.458 112 H N -1.887 116.954 119.070 -0.381 0.000 2.874 112 H HA 0.329 4.885 4.556 -0.001 0.000 0.264 112 H C -0.262 174.949 175.328 -0.195 0.000 1.007 112 H CA 0.199 56.040 56.048 -0.345 0.000 1.207 112 H CB 0.506 29.876 29.762 -0.654 0.000 1.487 112 H HN 0.307 nan 8.280 nan 0.000 0.505 113 L N 2.534 123.715 121.223 -0.069 0.000 2.679 113 L HA 0.227 4.566 4.340 -0.001 0.000 0.238 113 L C -1.816 175.073 176.870 0.030 0.000 1.330 113 L CA -1.479 53.368 54.840 0.011 0.000 0.935 113 L CB 1.497 43.600 42.059 0.073 0.000 1.243 113 L HN -0.094 nan 8.230 nan 0.000 0.484 114 P HA -0.194 nan 4.420 nan 0.000 0.215 114 P C 1.526 178.861 177.300 0.059 0.000 1.157 114 P CA 1.414 64.524 63.100 0.017 0.000 0.868 114 P CB 0.439 32.133 31.700 -0.011 0.000 0.788 115 A N -0.320 122.530 122.820 0.050 0.000 1.929 115 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 115 A C 2.033 179.659 177.584 0.070 0.000 1.176 115 A CA 1.501 53.569 52.037 0.051 0.000 0.628 115 A CB -1.020 18.002 19.000 0.036 0.000 0.816 115 A HN 0.111 nan 8.150 nan 0.000 0.444 116 E N -1.356 118.899 120.200 0.091 0.000 2.299 116 E HA 0.087 4.436 4.350 -0.001 0.000 0.193 116 E C 0.267 176.953 176.600 0.142 0.000 0.998 116 E CA 0.068 56.529 56.400 0.102 0.000 0.851 116 E CB -0.138 29.625 29.700 0.105 0.000 0.795 116 E HN 0.521 nan 8.360 nan 0.000 0.492 117 F N 2.656 122.615 119.950 0.015 0.000 2.666 117 F HA 0.094 4.620 4.527 -0.001 0.000 0.362 117 F C 0.377 176.202 175.800 0.043 0.000 1.190 117 F CA -0.431 57.580 58.000 0.019 0.000 1.328 117 F CB -0.655 38.331 39.000 -0.023 0.000 1.682 117 F HN -0.187 nan 8.300 nan 0.000 0.623 118 T N 0.224 114.732 114.554 -0.077 0.000 2.788 118 T HA 0.227 4.576 4.350 -0.001 0.000 0.287 118 T C -1.524 173.079 174.700 -0.162 0.000 1.007 118 T CA -1.538 60.518 62.100 -0.074 0.000 1.005 118 T CB 1.107 69.953 68.868 -0.036 0.000 1.012 118 T HN 0.078 nan 8.240 nan 0.000 0.530 119 P HA -0.055 nan 4.420 nan 0.000 0.216 119 P C 1.629 178.859 177.300 -0.117 0.000 1.150 119 P CA 1.550 64.593 63.100 -0.094 0.000 0.843 119 P CB -0.326 31.341 31.700 -0.055 0.000 0.787 120 A N -0.815 121.954 122.820 -0.086 0.000 1.898 120 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 120 A C 2.326 179.867 177.584 -0.072 0.000 1.181 120 A CA 1.629 53.625 52.037 -0.069 0.000 0.620 120 A CB -1.577 17.396 19.000 -0.044 0.000 0.819 120 A HN 0.041 nan 8.150 nan 0.000 0.442 121 V N -0.543 119.313 119.914 -0.096 0.000 2.453 121 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 121 V C 2.375 178.394 176.094 -0.124 0.000 1.048 121 V CA 2.121 64.369 62.300 -0.087 0.000 1.049 121 V CB -1.034 30.746 31.823 -0.072 0.000 0.672 121 V HN 0.855 nan 8.190 nan 0.000 0.457 122 H N 0.388 119.163 119.070 -0.493 0.000 2.319 122 H HA -0.230 4.326 4.556 -0.001 0.000 0.297 122 H C 2.257 177.490 175.328 -0.158 0.000 1.097 122 H CA 1.619 57.328 56.048 -0.564 0.000 1.285 122 H CB 0.085 29.386 29.762 -0.768 0.000 1.368 122 H HN 0.418 nan 8.280 nan 0.000 0.495 123 A N 0.156 122.941 122.820 -0.058 0.000 1.877 123 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 123 A C 2.617 180.219 177.584 0.031 0.000 1.186 123 A CA 1.851 53.857 52.037 -0.053 0.000 0.620 123 A CB -0.848 18.100 19.000 -0.087 0.000 0.822 123 A HN 0.514 nan 8.150 nan 0.000 0.443 124 S N -0.136 115.582 115.700 0.030 0.000 2.368 124 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 124 S C 1.823 176.501 174.600 0.130 0.000 1.030 124 S CA 1.502 59.738 58.200 0.060 0.000 0.999 124 S CB -0.463 62.755 63.200 0.029 0.000 0.844 124 S HN 0.494 nan 8.310 nan 0.000 0.459 125 L N 0.999 122.316 121.223 0.157 0.000 2.093 125 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 125 L C 2.370 179.406 176.870 0.276 0.000 1.085 125 L CA 1.351 56.345 54.840 0.257 0.000 0.755 125 L CB -0.531 41.700 42.059 0.287 0.000 0.904 125 L HN 0.247 nan 8.230 nan 0.000 0.435 126 D N 0.176 120.715 120.400 0.232 0.000 2.117 126 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 126 D C 2.176 178.549 176.300 0.123 0.000 0.987 126 D CA 1.316 55.431 54.000 0.192 0.000 0.829 126 D CB 0.174 41.086 40.800 0.187 0.000 0.961 126 D HN 0.095 nan 8.370 nan 0.000 0.460 127 K N -0.853 119.614 120.400 0.111 0.000 2.057 127 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 127 K C 2.035 178.691 176.600 0.093 0.000 1.049 127 K CA 0.900 57.233 56.287 0.076 0.000 0.931 127 K CB -0.312 32.229 32.500 0.067 0.000 0.714 127 K HN 0.202 nan 8.250 nan 0.000 0.440 128 F N 1.884 121.839 119.950 0.008 0.000 2.102 128 F HA -0.148 4.379 4.527 -0.001 0.000 0.298 128 F C 1.688 177.474 175.800 -0.023 0.000 1.105 128 F CA 1.319 59.311 58.000 -0.014 0.000 1.239 128 F CB -0.308 38.684 39.000 -0.014 0.000 0.991 128 F HN -0.129 nan 8.300 nan 0.000 0.474 129 L N 0.124 121.260 121.223 -0.145 0.000 2.083 129 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 129 L C 2.806 179.558 176.870 -0.197 0.000 1.083 129 L CA 1.098 55.794 54.840 -0.240 0.000 0.752 129 L CB -1.277 40.775 42.059 -0.010 0.000 0.899 129 L HN 0.287 nan 8.230 nan 0.000 0.433 130 A N -0.483 122.271 122.820 -0.110 0.000 1.902 130 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 130 A C 2.524 180.009 177.584 -0.165 0.000 1.181 130 A CA 2.032 54.005 52.037 -0.106 0.000 0.623 130 A CB -0.581 18.386 19.000 -0.054 0.000 0.818 130 A HN 0.372 nan 8.150 nan 0.000 0.443 131 S N -0.348 115.245 115.700 -0.178 0.000 2.356 131 S HA -0.140 4.329 4.470 -0.001 0.000 0.223 131 S C 1.897 176.338 174.600 -0.264 0.000 1.032 131 S CA 1.443 59.532 58.200 -0.186 0.000 1.005 131 S CB -0.550 62.574 63.200 -0.127 0.000 0.867 131 S HN 0.335 nan 8.310 nan 0.000 0.449 132 V N 1.825 121.496 119.914 -0.405 0.000 2.287 132 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 132 V C 2.444 178.348 176.094 -0.315 0.000 1.053 132 V CA 1.977 64.038 62.300 -0.399 0.000 1.027 132 V CB -0.934 30.557 31.823 -0.554 0.000 0.646 132 V HN 0.439 nan 8.190 nan 0.000 0.447 133 S N -0.547 114.978 115.700 -0.292 0.000 2.382 133 S HA -0.208 4.262 4.470 -0.001 0.000 0.228 133 S C 2.056 176.362 174.600 -0.489 0.000 1.027 133 S CA 1.907 59.884 58.200 -0.372 0.000 0.991 133 S CB -0.412 62.659 63.200 -0.215 0.000 0.823 133 S HN 0.686 nan 8.310 nan 0.000 0.469 134 T N 1.990 116.343 114.554 -0.335 0.000 2.746 134 T HA -0.043 4.307 4.350 -0.001 0.000 0.267 134 T C 1.941 176.466 174.700 -0.291 0.000 1.039 134 T CA 1.135 63.055 62.100 -0.299 0.000 1.142 134 T CB -0.361 68.386 68.868 -0.201 0.000 0.866 134 T HN 0.186 nan 8.240 nan 0.000 0.444 135 V N 1.541 121.304 119.914 -0.252 0.000 2.343 135 V HA -0.089 4.030 4.120 -0.001 0.000 0.247 135 V C 2.433 178.388 176.094 -0.231 0.000 1.051 135 V CA 1.418 63.599 62.300 -0.199 0.000 1.036 135 V CB -0.604 31.124 31.823 -0.159 0.000 0.654 135 V HN 0.454 nan 8.190 nan 0.000 0.451 136 L N 0.570 121.594 121.223 -0.331 0.000 2.275 136 L HA -0.098 4.241 4.340 -0.001 0.000 0.215 136 L C 2.254 178.879 176.870 -0.408 0.000 1.119 136 L CA 1.826 56.453 54.840 -0.355 0.000 0.790 136 L CB -0.686 41.095 42.059 -0.463 0.000 0.919 136 L HN 0.588 nan 8.230 nan 0.000 0.443 137 T N -5.373 108.812 114.554 -0.615 0.000 3.092 137 T HA 0.035 4.385 4.350 -0.001 0.000 0.258 137 T C 1.707 176.168 174.700 -0.397 0.000 1.031 137 T CA 0.379 61.992 62.100 -0.812 0.000 0.925 137 T CB 0.127 68.302 68.868 -1.154 0.000 1.036 137 T HN 0.291 nan 8.240 nan 0.000 0.544 138 S N 1.868 117.436 115.700 -0.219 0.000 2.474 138 S HA 0.025 4.494 4.470 -0.001 0.000 0.235 138 S C 1.504 176.092 174.600 -0.021 0.000 0.997 138 S CA 0.271 58.400 58.200 -0.118 0.000 0.949 138 S CB -0.431 62.709 63.200 -0.100 0.000 0.766 138 S HN 0.579 nan 8.310 nan 0.000 0.517 139 K N -0.372 120.053 120.400 0.041 0.000 2.399 139 K HA 0.305 4.624 4.320 -0.001 0.000 0.204 139 K C 0.477 177.131 176.600 0.089 0.000 1.023 139 K CA -0.220 56.103 56.287 0.061 0.000 1.127 139 K CB -0.017 32.500 32.500 0.027 0.000 0.856 139 K HN 0.421 nan 8.250 nan 0.000 0.514 140 Y N 1.869 122.105 120.300 -0.108 0.000 2.293 140 Y HA -0.189 4.361 4.550 0.000 0.000 0.291 140 Y C 1.127 177.012 175.900 -0.024 0.000 1.137 140 Y CA 0.574 58.622 58.100 -0.087 0.000 1.202 140 Y CB 0.353 38.770 38.460 -0.072 0.000 0.990 140 Y HN 0.128 nan 8.280 nan 0.000 0.537 141 R N 0.000 120.584 120.500 0.140 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.154 56.100 0.090 0.000 0.921 141 R CB 0.000 30.348 30.300 0.081 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535