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 2yw7_1_E DATA FIRST_RESID 11 DATA SEQUENCE DKKASDVADL LQKQLSTYND LHLTLKHVHW NVVGPNFIGV HEMIDPQVEL DATA SEQUENCE VRGYADEVAE RIATLGKSPK GTPGAIIKDR TWDDYSVERD TVQAHLAALD DATA SEQUENCE LVYNGVIEDT RKSIEKLEDL DLVSQDLLIA HAGELEKFQW FVRAH 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.301 176.300 0.002 0.000 2.045 11 D CA 0.000 54.001 54.000 0.002 0.000 0.868 11 D CB 0.000 40.801 40.800 0.002 0.000 0.688 12 K N 1.744 122.145 120.400 0.002 0.000 2.032 12 K HA -0.014 4.303 4.320 -0.005 0.000 0.209 12 K C 1.777 178.377 176.600 0.001 0.000 1.048 12 K CA 1.255 57.543 56.287 0.001 0.000 0.927 12 K CB -0.253 32.248 32.500 0.001 0.000 0.712 12 K HN 0.081 nan 8.250 nan 0.000 0.441 13 K N 0.966 121.366 120.400 0.001 0.000 2.020 13 K HA -0.156 4.162 4.320 -0.005 0.000 0.212 13 K C 2.497 179.097 176.600 0.001 0.000 1.050 13 K CA 1.612 57.899 56.287 0.000 0.000 0.929 13 K CB -0.520 31.980 32.500 0.000 0.000 0.714 13 K HN 0.331 nan 8.250 nan 0.000 0.443 14 A N 1.183 124.004 122.820 0.002 0.000 1.948 14 A HA -0.202 4.116 4.320 -0.005 0.000 0.220 14 A C 2.173 179.759 177.584 0.004 0.000 1.177 14 A CA 2.089 54.128 52.037 0.003 0.000 0.636 14 A CB -0.565 18.438 19.000 0.004 0.000 0.815 14 A HN 0.233 nan 8.150 nan 0.000 0.449 15 S N -0.132 115.570 115.700 0.003 0.000 2.453 15 S HA -0.095 4.373 4.470 -0.005 0.000 0.231 15 S C 1.056 175.658 174.600 0.003 0.000 1.005 15 S CA 1.448 59.650 58.200 0.004 0.000 0.949 15 S CB -0.326 62.875 63.200 0.003 0.000 0.774 15 S HN 0.756 nan 8.310 nan 0.000 0.510 16 D N 0.288 120.689 120.400 0.001 0.000 2.354 16 D HA 0.087 4.724 4.640 -0.005 0.000 0.209 16 D C 1.540 177.840 176.300 -0.001 0.000 1.015 16 D CA 0.135 54.135 54.000 0.000 0.000 0.867 16 D CB 0.198 40.998 40.800 -0.000 0.000 0.933 16 D HN 0.187 nan 8.370 nan 0.000 0.520 17 V N 0.928 120.842 119.914 0.000 0.000 2.426 17 V HA -0.040 4.077 4.120 -0.005 0.000 0.242 17 V C 2.467 178.562 176.094 0.003 0.000 1.036 17 V CA 1.456 63.755 62.300 -0.001 0.000 1.044 17 V CB -0.697 31.125 31.823 -0.001 0.000 0.688 17 V HN 0.226 nan 8.190 nan 0.000 0.462 18 A N 0.170 122.993 122.820 0.006 0.000 1.940 18 A HA -0.264 4.053 4.320 -0.005 0.000 0.219 18 A C 1.934 179.524 177.584 0.009 0.000 1.176 18 A CA 2.168 54.212 52.037 0.011 0.000 0.631 18 A CB -0.625 18.382 19.000 0.011 0.000 0.814 18 A HN 0.524 nan 8.150 nan 0.000 0.446 19 D N 0.042 120.445 120.400 0.005 0.000 2.097 19 D HA -0.096 4.541 4.640 -0.005 0.000 0.197 19 D C 1.992 178.293 176.300 0.001 0.000 0.984 19 D CA 1.104 55.106 54.000 0.003 0.000 0.826 19 D CB -0.299 40.502 40.800 0.002 0.000 0.973 19 D HN 0.474 nan 8.370 nan 0.000 0.460 20 L N 0.105 121.327 121.223 -0.002 0.000 2.056 20 L HA -0.099 4.238 4.340 -0.005 0.000 0.207 20 L C 2.558 179.421 176.870 -0.010 0.000 1.078 20 L CA 0.634 55.470 54.840 -0.008 0.000 0.749 20 L CB -0.454 41.598 42.059 -0.012 0.000 0.901 20 L HN 0.042 nan 8.230 nan 0.000 0.433 21 L N -0.336 120.886 121.223 -0.001 0.000 2.131 21 L HA -0.228 4.110 4.340 -0.005 0.000 0.210 21 L C 2.703 179.586 176.870 0.022 0.000 1.092 21 L CA 0.989 55.837 54.840 0.012 0.000 0.759 21 L CB -0.381 41.693 42.059 0.025 0.000 0.903 21 L HN 0.320 nan 8.230 nan 0.000 0.435 22 Q N 0.665 120.476 119.800 0.018 0.000 2.119 22 Q HA -0.185 4.153 4.340 -0.005 0.000 0.201 22 Q C 2.061 178.067 176.000 0.009 0.000 0.972 22 Q CA 1.640 57.456 55.803 0.021 0.000 0.847 22 Q CB 0.047 28.794 28.738 0.016 0.000 0.903 22 Q HN 0.308 nan 8.270 nan 0.000 0.433 23 K N -0.466 119.934 120.400 -0.001 0.000 2.097 23 K HA -0.190 4.127 4.320 -0.005 0.000 0.205 23 K C 2.141 178.724 176.600 -0.028 0.000 1.050 23 K CA 1.310 57.597 56.287 -0.001 0.000 0.938 23 K CB -0.065 32.438 32.500 0.005 0.000 0.718 23 K HN 0.160 nan 8.250 nan 0.000 0.442 24 Q N 1.517 121.271 119.800 -0.076 0.000 2.084 24 Q HA -0.099 4.238 4.340 -0.005 0.000 0.202 24 Q C 1.892 177.696 176.000 -0.327 0.000 0.978 24 Q CA 1.280 56.949 55.803 -0.223 0.000 0.844 24 Q CB -0.291 28.339 28.738 -0.179 0.000 0.898 24 Q HN 0.282 nan 8.270 nan 0.000 0.426 25 L N -0.338 120.843 121.223 -0.070 0.000 1.990 25 L HA -0.268 4.069 4.340 -0.005 0.000 0.213 25 L C 2.171 179.085 176.870 0.073 0.000 1.072 25 L CA 1.941 56.836 54.840 0.091 0.000 0.755 25 L CB -0.493 41.637 42.059 0.118 0.000 0.889 25 L HN 0.269 nan 8.230 nan 0.000 0.432 26 S N -1.070 114.653 115.700 0.038 0.000 2.419 26 S HA -0.175 4.292 4.470 -0.005 0.000 0.235 26 S C 1.718 176.387 174.600 0.115 0.000 1.019 26 S CA 1.646 59.879 58.200 0.054 0.000 0.982 26 S CB -0.337 62.871 63.200 0.012 0.000 0.789 26 S HN 0.564 nan 8.310 nan 0.000 0.490 27 T N 0.824 115.412 114.554 0.057 0.000 2.857 27 T HA -0.032 4.315 4.350 -0.005 0.000 0.266 27 T C 1.402 176.115 174.700 0.022 0.000 1.048 27 T CA 1.078 63.209 62.100 0.051 0.000 1.139 27 T CB -0.405 68.336 68.868 -0.212 0.000 0.874 27 T HN 0.559 nan 8.240 nan 0.000 0.455 28 Y N 1.687 122.064 120.300 0.128 0.000 2.220 28 Y HA -0.044 4.504 4.550 -0.004 0.000 0.291 28 Y C 2.789 178.789 175.900 0.167 0.000 1.129 28 Y CA 0.177 58.367 58.100 0.151 0.000 1.161 28 Y CB -0.244 38.336 38.460 0.201 0.000 0.997 28 Y HN 0.115 nan 8.280 nan 0.000 0.522 29 N N 0.611 119.470 118.700 0.266 0.000 2.058 29 N HA -0.215 4.522 4.740 -0.005 0.000 0.191 29 N C 1.462 176.848 175.510 -0.208 0.000 1.037 29 N CA 1.881 54.947 53.050 0.027 0.000 0.848 29 N CB -0.769 37.770 38.487 0.087 0.000 1.021 29 N HN 0.413 nan 8.380 nan 0.000 0.422 30 D N 0.719 121.114 120.400 -0.008 0.000 2.123 30 D HA -0.095 4.542 4.640 -0.005 0.000 0.196 30 D C 2.196 178.503 176.300 0.013 0.000 0.992 30 D CA 0.536 54.558 54.000 0.038 0.000 0.833 30 D CB -0.046 40.908 40.800 0.257 0.000 0.954 30 D HN 0.138 nan 8.370 nan 0.000 0.455 31 L N -0.079 121.167 121.223 0.040 0.000 1.943 31 L HA -0.252 4.085 4.340 -0.005 0.000 0.215 31 L C 2.521 179.363 176.870 -0.046 0.000 1.074 31 L CA 2.333 57.170 54.840 -0.006 0.000 0.759 31 L CB -0.762 41.308 42.059 0.018 0.000 0.888 31 L HN 0.407 nan 8.230 nan 0.000 0.433 32 H N -1.342 117.734 119.070 0.009 0.000 2.456 32 H HA -0.147 4.406 4.556 -0.004 0.000 0.296 32 H C 2.016 177.302 175.328 -0.071 0.000 1.079 32 H CA 1.454 57.474 56.048 -0.047 0.000 1.322 32 H CB -0.615 29.121 29.762 -0.044 0.000 1.388 32 H HN 0.316 nan 8.280 nan 0.000 0.538 33 L N 0.246 121.206 121.223 -0.438 0.000 2.005 33 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 33 L C 2.488 179.275 176.870 -0.139 0.000 1.072 33 L CA 1.844 56.550 54.840 -0.222 0.000 0.744 33 L CB -0.590 41.346 42.059 -0.205 0.000 0.895 33 L HN 0.406 nan 8.230 nan 0.000 0.433 34 T N 0.110 114.585 114.554 -0.132 0.000 2.665 34 T HA -0.225 4.123 4.350 -0.005 0.000 0.268 34 T C 1.797 176.348 174.700 -0.247 0.000 1.035 34 T CA 1.326 63.325 62.100 -0.169 0.000 1.151 34 T CB -0.258 68.543 68.868 -0.112 0.000 0.862 34 T HN 0.029 nan 8.240 nan 0.000 0.438 35 L N 1.330 122.445 121.223 -0.181 0.000 1.955 35 L HA -0.068 4.270 4.340 -0.005 0.000 0.213 35 L C 2.425 179.135 176.870 -0.266 0.000 1.072 35 L CA 1.821 56.561 54.840 -0.166 0.000 0.755 35 L CB -0.669 41.339 42.059 -0.085 0.000 0.888 35 L HN 0.084 nan 8.230 nan 0.000 0.432 36 K N -1.240 118.958 120.400 -0.336 0.000 2.044 36 K HA -0.289 4.028 4.320 -0.005 0.000 0.210 36 K C 2.119 178.028 176.600 -1.151 0.000 1.049 36 K CA 1.898 57.768 56.287 -0.694 0.000 0.927 36 K CB -0.709 31.389 32.500 -0.671 0.000 0.713 36 K HN 0.523 nan 8.250 nan 0.000 0.443 37 H N 1.046 119.605 119.070 -0.852 0.000 2.289 37 H HA -0.157 4.396 4.556 -0.005 0.000 0.294 37 H C 1.904 177.045 175.328 -0.312 0.000 1.095 37 H CA 2.511 58.279 56.048 -0.466 0.000 1.256 37 H CB -0.199 29.489 29.762 -0.125 0.000 1.359 37 H HN -0.069 nan 8.280 nan 0.000 0.487 38 V N 0.919 120.647 119.914 -0.311 0.000 2.255 38 V HA -0.359 3.758 4.120 -0.005 0.000 0.247 38 V C 2.538 178.395 176.094 -0.395 0.000 1.051 38 V CA 2.295 64.379 62.300 -0.360 0.000 1.018 38 V CB -1.016 30.613 31.823 -0.323 0.000 0.641 38 V HN 0.665 nan 8.190 nan 0.000 0.445 39 H N -0.924 117.837 119.070 -0.516 0.000 2.437 39 H HA -0.254 4.299 4.556 -0.005 0.000 0.296 39 H C 1.987 177.094 175.328 -0.368 0.000 1.121 39 H CA 2.319 58.047 56.048 -0.533 0.000 1.255 39 H CB -0.153 29.215 29.762 -0.656 0.000 1.366 39 H HN 0.559 nan 8.280 nan 0.000 0.512 40 W N 0.016 121.299 121.300 -0.028 0.000 2.863 40 W HA 0.067 4.725 4.660 -0.004 0.000 0.258 40 W C 1.163 177.640 176.519 -0.070 0.000 1.298 40 W CA 0.398 57.724 57.345 -0.033 0.000 1.451 40 W CB -0.534 28.867 29.460 -0.099 0.000 1.107 40 W HN 0.354 nan 8.180 nan 0.000 0.641 41 N N -1.214 117.507 118.700 0.034 0.000 2.166 41 N HA 0.035 4.772 4.740 -0.005 0.000 0.213 41 N C -0.146 175.396 175.510 0.053 0.000 1.222 41 N CA -0.020 53.062 53.050 0.055 0.000 0.900 41 N CB 0.802 39.367 38.487 0.131 0.000 1.055 41 N HN -0.351 nan 8.380 nan 0.000 0.515 42 V N 2.846 122.665 119.914 -0.158 0.000 2.421 42 V HA 0.206 4.323 4.120 -0.005 0.000 0.271 42 V C 0.338 176.485 176.094 0.089 0.000 1.031 42 V CA -0.224 62.075 62.300 -0.003 0.000 1.032 42 V CB -0.136 31.671 31.823 -0.026 0.000 1.009 42 V HN 0.043 nan 8.190 nan 0.000 0.477 43 V N 2.513 122.451 119.914 0.041 0.000 3.160 43 V HA 1.166 5.283 4.120 -0.005 0.000 0.310 43 V C 0.123 176.201 176.094 -0.027 0.000 1.181 43 V CA 0.260 62.425 62.300 -0.226 0.000 1.047 43 V CB 1.743 33.373 31.823 -0.322 0.000 1.068 43 V HN 1.273 nan 8.190 nan 0.000 0.441 44 G N 1.442 110.209 108.800 -0.054 0.000 2.292 44 G HA2 0.236 4.193 3.960 -0.005 0.000 0.194 44 G HA3 0.236 4.193 3.960 -0.005 0.000 0.194 44 G C -2.504 172.492 174.900 0.160 0.000 1.329 44 G CA 0.431 45.569 45.100 0.062 0.000 1.100 44 G HN 0.865 nan 8.290 nan 0.000 0.470 45 P HA 0.125 nan 4.420 nan 0.000 0.204 45 P C 0.796 178.165 177.300 0.116 0.000 1.215 45 P CA 1.396 64.562 63.100 0.111 0.000 0.908 45 P CB -0.259 31.472 31.700 0.051 0.000 0.738 46 N N 0.933 119.660 118.700 0.044 0.000 2.484 46 N HA -0.024 4.713 4.740 -0.005 0.000 0.245 46 N C 1.137 176.602 175.510 -0.075 0.000 1.184 46 N CA -0.336 52.687 53.050 -0.045 0.000 0.884 46 N CB -1.259 37.194 38.487 -0.058 0.000 1.182 46 N HN 0.269 nan 8.380 nan 0.000 0.493 47 F N -0.188 119.715 119.950 -0.078 0.000 2.216 47 F HA 0.037 4.563 4.527 -0.003 0.000 0.300 47 F C 1.576 177.286 175.800 -0.150 0.000 1.085 47 F CA 0.343 58.295 58.000 -0.080 0.000 1.326 47 F CB -0.373 38.596 39.000 -0.051 0.000 1.027 47 F HN -0.010 nan 8.300 nan 0.000 0.497 48 I N 1.832 121.627 120.570 -1.292 0.000 2.423 48 I HA -0.177 3.990 4.170 -0.005 0.000 0.254 48 I C 2.798 178.675 176.117 -0.400 0.000 1.151 48 I CA 1.593 62.248 61.300 -1.075 0.000 1.421 48 I CB -1.163 36.300 38.000 -0.896 0.000 1.079 48 I HN 0.400 nan 8.210 nan 0.000 0.431 49 G N -0.010 108.627 108.800 -0.270 0.000 2.476 49 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.218 49 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.218 49 G C 1.696 176.536 174.900 -0.099 0.000 1.164 49 G CA 1.240 46.257 45.100 -0.139 0.000 0.768 49 G HN 0.312 nan 8.290 nan 0.000 0.560 50 V N 0.527 120.394 119.914 -0.078 0.000 2.343 50 V HA -0.236 3.881 4.120 -0.005 0.000 0.247 50 V C 2.392 178.467 176.094 -0.031 0.000 1.051 50 V CA 2.104 64.371 62.300 -0.054 0.000 1.036 50 V CB -0.994 30.834 31.823 0.007 0.000 0.654 50 V HN 0.509 nan 8.190 nan 0.000 0.451 51 H N 0.564 119.481 119.070 -0.254 0.000 2.254 51 H HA -0.202 4.351 4.556 -0.005 0.000 0.294 51 H C 2.479 177.733 175.328 -0.123 0.000 1.071 51 H CA 1.936 57.778 56.048 -0.344 0.000 1.228 51 H CB -0.144 29.426 29.762 -0.320 0.000 1.358 51 H HN 0.494 nan 8.280 nan 0.000 0.495 52 E N 0.353 120.595 120.200 0.070 0.000 2.187 52 E HA -0.243 4.104 4.350 -0.005 0.000 0.199 52 E C 2.284 178.965 176.600 0.135 0.000 1.004 52 E CA 1.284 57.729 56.400 0.075 0.000 0.813 52 E CB -0.158 29.563 29.700 0.035 0.000 0.736 52 E HN 0.462 nan 8.360 nan 0.000 0.468 53 M N 0.203 119.883 119.600 0.133 0.000 2.193 53 M HA -0.088 4.389 4.480 -0.005 0.000 0.265 53 M C 2.037 178.521 176.300 0.307 0.000 1.071 53 M CA 1.423 56.876 55.300 0.256 0.000 1.140 53 M CB 0.129 32.697 32.600 -0.053 0.000 1.369 53 M HN 0.023 nan 8.290 nan 0.000 0.423 54 I N 0.823 121.495 120.570 0.169 0.000 2.193 54 I HA -0.267 3.900 4.170 -0.005 0.000 0.240 54 I C 1.786 177.953 176.117 0.084 0.000 1.084 54 I CA 1.138 62.524 61.300 0.144 0.000 1.365 54 I CB -0.675 37.334 38.000 0.015 0.000 1.064 54 I HN 0.300 nan 8.210 nan 0.000 0.410 55 D N 1.131 121.590 120.400 0.098 0.000 2.192 55 D HA -0.218 4.420 4.640 -0.005 0.000 0.189 55 D C -0.463 175.845 176.300 0.013 0.000 1.007 55 D CA 1.761 55.807 54.000 0.076 0.000 0.859 55 D CB -2.186 38.677 40.800 0.104 0.000 0.936 55 D HN 0.293 nan 8.370 nan 0.000 0.447 56 P HA -0.109 nan 4.420 nan 0.000 0.217 56 P C 1.525 178.783 177.300 -0.069 0.000 1.150 56 P CA 1.404 64.498 63.100 -0.010 0.000 0.832 56 P CB 0.005 31.727 31.700 0.038 0.000 0.787 57 Q N 0.038 119.792 119.800 -0.078 0.000 2.084 57 Q HA -0.112 4.226 4.340 -0.005 0.000 0.202 57 Q C 1.917 177.785 176.000 -0.221 0.000 0.978 57 Q CA 1.637 57.299 55.803 -0.235 0.000 0.844 57 Q CB -1.290 27.065 28.738 -0.638 0.000 0.898 57 Q HN -0.012 nan 8.270 nan 0.000 0.426 58 V N 0.657 120.475 119.914 -0.159 0.000 2.295 58 V HA -0.259 3.858 4.120 -0.005 0.000 0.246 58 V C 2.276 178.263 176.094 -0.178 0.000 1.049 58 V CA 2.204 64.428 62.300 -0.125 0.000 1.024 58 V CB -0.781 30.987 31.823 -0.092 0.000 0.648 58 V HN 0.503 nan 8.190 nan 0.000 0.447 59 E N -0.132 119.967 120.200 -0.168 0.000 2.160 59 E HA -0.252 4.095 4.350 -0.005 0.000 0.195 59 E C 1.984 178.409 176.600 -0.292 0.000 0.991 59 E CA 1.394 57.677 56.400 -0.196 0.000 0.810 59 E CB -0.159 29.458 29.700 -0.139 0.000 0.742 59 E HN 0.445 nan 8.360 nan 0.000 0.466 60 L N -0.438 120.584 121.223 -0.336 0.000 2.049 60 L HA -0.052 4.286 4.340 -0.005 0.000 0.203 60 L C 2.222 178.594 176.870 -0.830 0.000 1.074 60 L CA 1.206 55.702 54.840 -0.575 0.000 0.749 60 L CB -0.558 41.227 42.059 -0.456 0.000 0.907 60 L HN 0.076 nan 8.230 nan 0.000 0.439 61 V N 0.129 119.760 119.914 -0.472 0.000 2.282 61 V HA -0.334 3.784 4.120 -0.005 0.000 0.249 61 V C 2.735 178.643 176.094 -0.309 0.000 1.057 61 V CA 2.139 64.271 62.300 -0.281 0.000 1.032 61 V CB -0.788 31.030 31.823 -0.008 0.000 0.645 61 V HN 0.440 nan 8.190 nan 0.000 0.447 62 R N 0.005 120.289 120.500 -0.360 0.000 2.091 62 R HA -0.148 4.190 4.340 -0.005 0.000 0.238 62 R C 2.479 178.581 176.300 -0.330 0.000 1.136 62 R CA 1.577 57.403 56.100 -0.456 0.000 0.959 62 R CB -0.873 29.118 30.300 -0.515 0.000 0.856 62 R HN 0.627 nan 8.270 nan 0.000 0.437 63 G N 0.201 108.762 108.800 -0.398 0.000 2.453 63 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.215 63 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.215 63 G C 0.903 175.629 174.900 -0.290 0.000 1.201 63 G CA 0.743 45.630 45.100 -0.355 0.000 0.784 63 G HN 0.242 nan 8.290 nan 0.000 0.545 64 Y N 1.631 121.658 120.300 -0.455 0.000 2.193 64 Y HA -0.088 4.459 4.550 -0.005 0.000 0.285 64 Y C 3.135 178.847 175.900 -0.313 0.000 1.166 64 Y CA 0.254 57.969 58.100 -0.642 0.000 1.181 64 Y CB -1.138 36.498 38.460 -1.372 0.000 0.976 64 Y HN 0.283 nan 8.280 nan 0.000 0.520 65 A N 0.319 123.089 122.820 -0.083 0.000 1.841 65 A HA -0.231 4.086 4.320 -0.005 0.000 0.216 65 A C 2.180 179.842 177.584 0.130 0.000 1.199 65 A CA 2.084 54.221 52.037 0.167 0.000 0.621 65 A CB -0.985 18.110 19.000 0.158 0.000 0.835 65 A HN 0.434 nan 8.150 nan 0.000 0.445 66 D N -0.684 119.738 120.400 0.037 0.000 2.133 66 D HA -0.185 4.453 4.640 -0.005 0.000 0.195 66 D C 1.918 178.260 176.300 0.070 0.000 0.997 66 D CA 1.735 55.756 54.000 0.035 0.000 0.840 66 D CB -0.228 40.563 40.800 -0.015 0.000 0.947 66 D HN 0.663 nan 8.370 nan 0.000 0.452 67 E N 0.247 120.502 120.200 0.092 0.000 2.007 67 E HA -0.146 4.201 4.350 -0.005 0.000 0.194 67 E C 2.216 178.915 176.600 0.164 0.000 0.999 67 E CA 0.697 57.182 56.400 0.142 0.000 0.811 67 E CB -0.131 29.705 29.700 0.227 0.000 0.762 67 E HN 0.006 nan 8.360 nan 0.000 0.450 68 V N 0.731 120.789 119.914 0.240 0.000 2.490 68 V HA -0.234 3.883 4.120 -0.005 0.000 0.250 68 V C 1.957 178.141 176.094 0.150 0.000 1.061 68 V CA 1.973 64.402 62.300 0.214 0.000 1.064 68 V CB -0.334 31.692 31.823 0.340 0.000 0.670 68 V HN 0.367 nan 8.190 nan 0.000 0.461 69 A N -0.356 122.552 122.820 0.148 0.000 1.835 69 A HA -0.241 4.076 4.320 -0.005 0.000 0.215 69 A C 2.065 179.694 177.584 0.074 0.000 1.199 69 A CA 1.879 53.977 52.037 0.103 0.000 0.615 69 A CB -0.837 18.221 19.000 0.097 0.000 0.838 69 A HN 0.633 nan 8.150 nan 0.000 0.444 70 E N -1.054 119.187 120.200 0.068 0.000 2.233 70 E HA -0.284 4.063 4.350 -0.005 0.000 0.199 70 E C 2.225 178.854 176.600 0.047 0.000 1.004 70 E CA 1.453 57.883 56.400 0.050 0.000 0.819 70 E CB -0.126 29.602 29.700 0.046 0.000 0.738 70 E HN 0.444 nan 8.360 nan 0.000 0.478 71 R N 1.127 121.661 120.500 0.058 0.000 2.062 71 R HA -0.060 4.277 4.340 -0.005 0.000 0.229 71 R C 2.037 178.360 176.300 0.038 0.000 1.128 71 R CA 1.128 57.256 56.100 0.047 0.000 0.960 71 R CB -0.501 29.830 30.300 0.052 0.000 0.855 71 R HN 0.127 nan 8.270 nan 0.000 0.432 72 I N 0.663 121.260 120.570 0.044 0.000 2.163 72 I HA -0.270 3.897 4.170 -0.005 0.000 0.243 72 I C 2.377 178.512 176.117 0.029 0.000 1.085 72 I CA 1.510 62.831 61.300 0.035 0.000 1.347 72 I CB -0.587 37.437 38.000 0.040 0.000 1.044 72 I HN 0.278 nan 8.210 nan 0.000 0.408 73 A N 0.555 123.394 122.820 0.032 0.000 1.892 73 A HA -0.268 4.050 4.320 -0.005 0.000 0.218 73 A C 2.382 179.979 177.584 0.022 0.000 1.188 73 A CA 2.762 54.815 52.037 0.026 0.000 0.631 73 A CB -1.336 17.681 19.000 0.028 0.000 0.822 73 A HN 0.439 nan 8.150 nan 0.000 0.447 74 T N 0.107 114.675 114.554 0.023 0.000 2.881 74 T HA -0.033 4.314 4.350 -0.005 0.000 0.270 74 T C 1.399 176.108 174.700 0.016 0.000 1.068 74 T CA 1.299 63.411 62.100 0.019 0.000 1.131 74 T CB -0.282 68.599 68.868 0.020 0.000 0.871 74 T HN 0.374 nan 8.240 nan 0.000 0.479 75 L N 0.146 121.378 121.223 0.016 0.000 2.592 75 L HA 0.311 4.649 4.340 -0.005 0.000 0.227 75 L C 1.638 178.515 176.870 0.012 0.000 1.127 75 L CA 0.104 54.952 54.840 0.013 0.000 0.884 75 L CB -0.115 41.952 42.059 0.013 0.000 1.065 75 L HN 0.439 nan 8.230 nan 0.000 0.457 76 G N 0.585 109.393 108.800 0.012 0.000 2.142 76 G HA2 -0.252 3.706 3.960 -0.005 0.000 0.225 76 G HA3 -0.252 3.706 3.960 -0.005 0.000 0.225 76 G C -0.163 174.743 174.900 0.011 0.000 1.015 76 G CA -0.047 45.059 45.100 0.011 0.000 0.716 76 G HN 0.278 nan 8.290 nan 0.000 0.508 77 K N 0.207 120.615 120.400 0.013 0.000 2.469 77 K HA 0.729 5.046 4.320 -0.005 0.000 0.254 77 K C -0.042 176.568 176.600 0.017 0.000 0.939 77 K CA -0.003 56.292 56.287 0.014 0.000 0.812 77 K CB 1.669 34.177 32.500 0.013 0.000 1.301 77 K HN 0.492 nan 8.250 nan 0.000 0.433 78 S N 2.243 117.953 115.700 0.016 0.000 2.437 78 S HA 0.636 5.103 4.470 -0.005 0.000 0.305 78 S C -2.450 172.164 174.600 0.023 0.000 1.109 78 S CA -1.400 56.811 58.200 0.019 0.000 1.099 78 S CB 1.115 64.325 63.200 0.016 0.000 1.004 78 S HN 0.322 nan 8.310 nan 0.000 0.475 79 P HA 0.350 nan 4.420 nan 0.000 0.271 79 P C -1.029 176.291 177.300 0.033 0.000 1.244 79 P CA -0.410 62.712 63.100 0.037 0.000 0.793 79 P CB 0.277 32.006 31.700 0.049 0.000 0.984 80 K N -0.031 120.391 120.400 0.036 0.000 2.690 80 K HA 0.467 4.784 4.320 -0.005 0.000 0.243 80 K C 0.630 177.254 176.600 0.039 0.000 0.982 80 K CA -0.177 56.128 56.287 0.030 0.000 0.955 80 K CB 0.937 33.447 32.500 0.017 0.000 1.185 80 K HN 0.488 nan 8.250 nan 0.000 0.467 81 G N 1.087 109.914 108.800 0.045 0.000 3.126 81 G HA2 -0.032 3.926 3.960 -0.005 0.000 0.224 81 G HA3 -0.032 3.926 3.960 -0.005 0.000 0.224 81 G C 0.203 175.130 174.900 0.045 0.000 1.142 81 G CA -0.183 44.952 45.100 0.060 0.000 0.759 81 G HN 0.539 nan 8.290 nan 0.000 0.550 82 T N -0.704 113.867 114.554 0.027 0.000 2.918 82 T HA 0.309 4.657 4.350 -0.005 0.000 0.302 82 T C -1.583 173.119 174.700 0.003 0.000 1.045 82 T CA -1.294 60.816 62.100 0.017 0.000 1.114 82 T CB 2.008 70.883 68.868 0.011 0.000 0.965 82 T HN -0.184 nan 8.240 nan 0.000 0.540 83 P HA 0.010 nan 4.420 nan 0.000 0.219 83 P C 1.778 179.057 177.300 -0.034 0.000 1.146 83 P CA 0.955 64.045 63.100 -0.018 0.000 0.808 83 P CB -0.278 31.416 31.700 -0.009 0.000 0.779 84 G N 0.075 108.859 108.800 -0.026 0.000 2.403 84 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.216 84 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.216 84 G C 1.596 176.472 174.900 -0.040 0.000 1.154 84 G CA 0.727 45.807 45.100 -0.033 0.000 0.784 84 G HN 0.316 nan 8.290 nan 0.000 0.538 85 A N 0.780 123.583 122.820 -0.028 0.000 2.014 85 A HA 0.157 4.474 4.320 -0.005 0.000 0.218 85 A C 2.284 179.842 177.584 -0.043 0.000 1.163 85 A CA 1.229 53.250 52.037 -0.027 0.000 0.652 85 A CB -0.280 18.715 19.000 -0.008 0.000 0.808 85 A HN 0.678 nan 8.150 nan 0.000 0.449 86 I N -1.655 118.882 120.570 -0.055 0.000 3.427 86 I HA 0.033 4.200 4.170 -0.005 0.000 0.288 86 I C 1.699 177.716 176.117 -0.166 0.000 1.249 86 I CA 0.851 62.099 61.300 -0.086 0.000 1.421 86 I CB -0.007 37.956 38.000 -0.062 0.000 1.086 86 I HN 0.259 nan 8.210 nan 0.000 0.448 87 I N -0.801 119.681 120.570 -0.147 0.000 3.030 87 I HA 0.086 4.253 4.170 -0.005 0.000 0.270 87 I C 2.130 178.155 176.117 -0.152 0.000 1.211 87 I CA 0.781 61.970 61.300 -0.185 0.000 1.479 87 I CB -0.692 37.222 38.000 -0.143 0.000 1.105 87 I HN -0.019 nan 8.210 nan 0.000 0.447 88 K N 1.780 122.117 120.400 -0.105 0.000 2.525 88 K HA -0.096 4.221 4.320 -0.005 0.000 0.192 88 K C 0.020 176.574 176.600 -0.077 0.000 1.029 88 K CA 1.212 57.452 56.287 -0.077 0.000 1.029 88 K CB -0.091 32.379 32.500 -0.051 0.000 0.814 88 K HN 0.706 nan 8.250 nan 0.000 0.503 89 D N -1.073 119.264 120.400 -0.106 0.000 2.755 89 D HA -0.043 4.595 4.640 -0.005 0.000 0.293 89 D C 0.362 176.580 176.300 -0.136 0.000 1.642 89 D CA -0.430 53.517 54.000 -0.088 0.000 0.825 89 D CB -0.382 40.391 40.800 -0.045 0.000 1.303 89 D HN 0.195 nan 8.370 nan 0.000 0.434 90 R N -0.076 120.250 120.500 -0.290 0.000 3.066 90 R HA 0.541 4.878 4.340 -0.005 0.000 0.220 90 R C 0.244 176.329 176.300 -0.359 0.000 1.122 90 R CA 0.240 55.966 56.100 -0.624 0.000 1.083 90 R CB -0.472 29.171 30.300 -1.095 0.000 0.947 90 R HN -0.027 nan 8.270 nan 0.000 0.495 91 T N -1.636 112.668 114.554 -0.415 0.000 5.267 91 T HA 0.189 4.536 4.350 -0.005 0.000 0.329 91 T C -2.124 172.734 174.700 0.262 0.000 0.890 91 T CA -0.484 61.640 62.100 0.039 0.000 0.492 91 T CB -0.756 68.219 68.868 0.178 0.000 0.603 91 T HN 0.676 nan 8.240 nan 0.000 0.299 92 W N 0.455 121.747 121.300 -0.013 0.000 3.146 92 W HA 0.797 5.455 4.660 -0.004 0.000 0.319 92 W C -1.383 175.132 176.519 -0.007 0.000 1.258 92 W CA -0.937 56.403 57.345 -0.008 0.000 1.189 92 W CB 0.136 29.594 29.460 -0.004 0.000 1.412 92 W HN -0.155 nan 8.180 nan 0.000 0.567 93 D N 1.573 122.059 120.400 0.143 0.000 2.354 93 D HA 0.098 4.736 4.640 -0.005 0.000 0.247 93 D C -0.214 176.155 176.300 0.114 0.000 1.138 93 D CA 0.031 54.054 54.000 0.038 0.000 0.958 93 D CB 0.656 41.482 40.800 0.043 0.000 1.144 93 D HN 0.317 nan 8.370 nan 0.000 0.458 94 D N -0.072 120.350 120.400 0.037 0.000 2.478 94 D HA -0.091 4.547 4.640 -0.005 0.000 0.234 94 D C -0.017 176.368 176.300 0.141 0.000 1.154 94 D CA 0.309 54.356 54.000 0.077 0.000 0.874 94 D CB 0.030 40.839 40.800 0.015 0.000 1.198 94 D HN 0.200 nan 8.370 nan 0.000 0.455 95 Y N 1.421 121.740 120.300 0.032 0.000 2.904 95 Y HA -0.149 4.399 4.550 -0.004 0.000 0.336 95 Y C 1.370 177.268 175.900 -0.003 0.000 1.263 95 Y CA 0.742 58.855 58.100 0.021 0.000 1.547 95 Y CB 0.508 38.952 38.460 -0.026 0.000 1.272 95 Y HN 0.294 nan 8.280 nan 0.000 0.596 96 S N 3.145 118.615 115.700 -0.383 0.000 2.370 96 S HA 0.019 4.486 4.470 -0.005 0.000 0.214 96 S C 0.173 174.703 174.600 -0.117 0.000 1.033 96 S CA 0.343 58.423 58.200 -0.201 0.000 0.941 96 S CB -0.220 62.865 63.200 -0.191 0.000 0.886 96 S HN 0.475 nan 8.310 nan 0.000 0.521 97 V N 3.609 123.346 119.914 -0.295 0.000 2.681 97 V HA -0.007 4.110 4.120 -0.005 0.000 0.306 97 V C 0.563 176.859 176.094 0.337 0.000 1.077 97 V CA 0.504 62.763 62.300 -0.068 0.000 1.224 97 V CB -0.328 31.309 31.823 -0.310 0.000 0.879 97 V HN 0.390 nan 8.190 nan 0.000 0.494 98 E N 3.326 123.662 120.200 0.227 0.000 3.078 98 E HA 0.393 4.740 4.350 -0.005 0.000 0.233 98 E C 0.187 176.949 176.600 0.269 0.000 0.746 98 E CA -1.174 55.401 56.400 0.291 0.000 1.490 98 E CB 0.492 30.303 29.700 0.185 0.000 1.807 98 E HN 0.440 nan 8.360 nan 0.000 0.463 99 R N 2.005 122.611 120.500 0.178 0.000 3.346 99 R HA -0.079 4.259 4.340 -0.005 0.000 0.279 99 R C -0.762 175.609 176.300 0.117 0.000 1.205 99 R CA 0.504 56.690 56.100 0.144 0.000 0.957 99 R CB -0.593 29.750 30.300 0.073 0.000 1.058 99 R HN 0.316 nan 8.270 nan 0.000 0.460 100 D N -0.618 119.892 120.400 0.183 0.000 2.808 100 D HA 0.275 4.913 4.640 -0.005 0.000 0.249 100 D C 0.026 176.390 176.300 0.106 0.000 1.151 100 D CA -0.195 53.828 54.000 0.039 0.000 1.089 100 D CB 1.170 41.871 40.800 -0.165 0.000 1.295 100 D HN 0.285 nan 8.370 nan 0.000 0.631 101 T N -2.159 112.422 114.554 0.045 0.000 2.884 101 T HA 0.410 4.758 4.350 -0.005 0.000 0.277 101 T C 1.502 176.304 174.700 0.171 0.000 0.976 101 T CA -0.429 61.726 62.100 0.092 0.000 0.956 101 T CB 0.635 69.524 68.868 0.036 0.000 1.113 101 T HN 0.020 nan 8.240 nan 0.000 0.554 102 V N 1.232 121.225 119.914 0.133 0.000 2.270 102 V HA -0.124 3.993 4.120 -0.005 0.000 0.245 102 V C 2.833 178.967 176.094 0.065 0.000 1.043 102 V CA 1.423 63.792 62.300 0.115 0.000 1.014 102 V CB -0.944 30.912 31.823 0.055 0.000 0.645 102 V HN 0.787 nan 8.190 nan 0.000 0.447 103 Q N -0.002 119.813 119.800 0.025 0.000 2.500 103 Q HA 0.001 4.338 4.340 -0.005 0.000 0.213 103 Q C 2.051 178.051 176.000 0.001 0.000 0.974 103 Q CA 1.377 57.181 55.803 0.001 0.000 0.918 103 Q CB -0.467 28.270 28.738 -0.002 0.000 0.980 103 Q HN 0.699 nan 8.270 nan 0.000 0.505 104 A N -0.068 122.751 122.820 -0.002 0.000 1.920 104 A HA -0.046 4.271 4.320 -0.005 0.000 0.209 104 A C 1.799 179.344 177.584 -0.065 0.000 1.229 104 A CA 0.372 52.367 52.037 -0.070 0.000 0.671 104 A CB -0.315 18.598 19.000 -0.145 0.000 0.886 104 A HN 0.253 nan 8.150 nan 0.000 0.461 105 H N -0.569 118.557 119.070 0.094 0.000 2.284 105 H HA -0.040 4.514 4.556 -0.004 0.000 0.304 105 H C 2.087 177.506 175.328 0.152 0.000 1.069 105 H CA 1.619 57.782 56.048 0.190 0.000 1.327 105 H CB -0.479 29.404 29.762 0.201 0.000 1.387 105 H HN 0.261 nan 8.280 nan 0.000 0.498 106 L N 1.129 122.466 121.223 0.189 0.000 2.051 106 L HA -0.217 4.120 4.340 -0.005 0.000 0.214 106 L C 2.743 179.636 176.870 0.038 0.000 1.076 106 L CA 1.767 56.636 54.840 0.047 0.000 0.758 106 L CB -1.365 40.657 42.059 -0.062 0.000 0.890 106 L HN 0.240 nan 8.230 nan 0.000 0.433 107 A N -0.936 121.906 122.820 0.036 0.000 1.859 107 A HA -0.235 4.082 4.320 -0.005 0.000 0.217 107 A C 2.476 180.090 177.584 0.050 0.000 1.198 107 A CA 2.550 54.600 52.037 0.021 0.000 0.629 107 A CB -1.062 17.939 19.000 0.001 0.000 0.830 107 A HN 0.457 nan 8.150 nan 0.000 0.446 108 A N -1.034 121.829 122.820 0.072 0.000 1.873 108 A HA -0.003 4.314 4.320 -0.005 0.000 0.215 108 A C 2.114 179.832 177.584 0.222 0.000 1.186 108 A CA 1.707 53.796 52.037 0.085 0.000 0.616 108 A CB -0.700 18.276 19.000 -0.040 0.000 0.823 108 A HN 0.635 nan 8.150 nan 0.000 0.442 109 L N 0.455 121.882 121.223 0.338 0.000 2.129 109 L HA -0.202 4.135 4.340 -0.005 0.000 0.212 109 L C 1.943 178.997 176.870 0.306 0.000 1.087 109 L CA 2.522 57.592 54.840 0.384 0.000 0.757 109 L CB -0.698 41.553 42.059 0.321 0.000 0.896 109 L HN 0.531 nan 8.230 nan 0.000 0.434 110 D N -0.557 119.936 120.400 0.156 0.000 2.120 110 D HA -0.248 4.389 4.640 -0.005 0.000 0.191 110 D C 2.232 178.627 176.300 0.158 0.000 0.994 110 D CA 2.127 56.191 54.000 0.107 0.000 0.838 110 D CB -0.356 40.464 40.800 0.034 0.000 0.976 110 D HN 0.363 nan 8.370 nan 0.000 0.447 111 L N -0.096 121.193 121.223 0.110 0.000 2.064 111 L HA -0.255 4.083 4.340 -0.005 0.000 0.216 111 L C 2.747 179.658 176.870 0.069 0.000 1.077 111 L CA 1.084 55.969 54.840 0.075 0.000 0.766 111 L CB -0.682 41.405 42.059 0.047 0.000 0.890 111 L HN 0.054 nan 8.230 nan 0.000 0.435 112 V N -1.117 118.871 119.914 0.123 0.000 2.231 112 V HA -0.359 3.758 4.120 -0.005 0.000 0.248 112 V C 2.218 178.295 176.094 -0.027 0.000 1.054 112 V CA 2.170 64.498 62.300 0.046 0.000 1.015 112 V CB -0.819 31.116 31.823 0.186 0.000 0.638 112 V HN 0.286 nan 8.190 nan 0.000 0.444 113 Y N 0.997 121.318 120.300 0.034 0.000 2.224 113 Y HA -0.195 4.353 4.550 -0.004 0.000 0.289 113 Y C 2.447 178.356 175.900 0.016 0.000 1.146 113 Y CA 1.797 59.930 58.100 0.056 0.000 1.182 113 Y CB -0.724 37.831 38.460 0.159 0.000 0.983 113 Y HN 0.336 nan 8.280 nan 0.000 0.524 114 N N -0.348 118.438 118.700 0.143 0.000 2.060 114 N HA -0.206 4.531 4.740 -0.005 0.000 0.195 114 N C 2.167 177.662 175.510 -0.024 0.000 1.028 114 N CA 1.710 54.795 53.050 0.059 0.000 0.861 114 N CB -1.042 37.469 38.487 0.041 0.000 1.029 114 N HN 0.423 nan 8.380 nan 0.000 0.428 115 G N 0.386 109.123 108.800 -0.106 0.000 2.446 115 G HA2 -0.219 3.739 3.960 -0.005 0.000 0.217 115 G HA3 -0.219 3.739 3.960 -0.005 0.000 0.217 115 G C 1.600 176.344 174.900 -0.261 0.000 1.168 115 G CA 1.187 46.148 45.100 -0.231 0.000 0.771 115 G HN 0.204 nan 8.290 nan 0.000 0.551 116 V N 1.333 121.082 119.914 -0.276 0.000 2.223 116 V HA -0.179 3.938 4.120 -0.005 0.000 0.244 116 V C 2.798 178.825 176.094 -0.112 0.000 1.045 116 V CA 1.886 64.030 62.300 -0.260 0.000 1.000 116 V CB -0.623 30.987 31.823 -0.354 0.000 0.635 116 V HN 0.395 nan 8.190 nan 0.000 0.445 117 I N 0.101 120.662 120.570 -0.015 0.000 2.099 117 I HA -0.294 3.873 4.170 -0.005 0.000 0.239 117 I C 2.655 178.777 176.117 0.007 0.000 1.066 117 I CA 2.204 63.529 61.300 0.041 0.000 1.324 117 I CB -0.645 37.420 38.000 0.110 0.000 1.037 117 I HN 0.427 nan 8.210 nan 0.000 0.401 118 E N 0.988 121.187 120.200 -0.002 0.000 2.136 118 E HA -0.342 4.005 4.350 -0.005 0.000 0.202 118 E C 1.770 178.355 176.600 -0.026 0.000 1.019 118 E CA 2.023 58.417 56.400 -0.010 0.000 0.819 118 E CB -0.097 29.593 29.700 -0.017 0.000 0.739 118 E HN 0.459 nan 8.360 nan 0.000 0.458 119 D N -0.920 119.448 120.400 -0.054 0.000 2.137 119 D HA -0.069 4.568 4.640 -0.005 0.000 0.202 119 D C 1.855 178.123 176.300 -0.052 0.000 0.970 119 D CA 1.465 55.430 54.000 -0.060 0.000 0.837 119 D CB -0.017 40.722 40.800 -0.101 0.000 0.981 119 D HN 0.210 nan 8.370 nan 0.000 0.475 120 T N 1.409 115.933 114.554 -0.051 0.000 2.746 120 T HA -0.124 4.223 4.350 -0.005 0.000 0.267 120 T C 1.977 176.664 174.700 -0.023 0.000 1.039 120 T CA 0.725 62.802 62.100 -0.037 0.000 1.142 120 T CB 0.091 68.958 68.868 -0.002 0.000 0.866 120 T HN 0.079 nan 8.240 nan 0.000 0.444 121 R N 1.411 121.905 120.500 -0.010 0.000 2.082 121 R HA -0.030 4.308 4.340 -0.005 0.000 0.234 121 R C 2.500 178.793 176.300 -0.011 0.000 1.136 121 R CA 1.283 57.380 56.100 -0.005 0.000 0.935 121 R CB -0.641 29.662 30.300 0.005 0.000 0.842 121 R HN 0.415 nan 8.270 nan 0.000 0.430 122 K N 0.413 120.806 120.400 -0.012 0.000 2.071 122 K HA -0.199 4.118 4.320 -0.005 0.000 0.217 122 K C 2.246 178.837 176.600 -0.015 0.000 1.054 122 K CA 2.375 58.655 56.287 -0.012 0.000 0.937 122 K CB -0.129 32.363 32.500 -0.013 0.000 0.719 122 K HN 0.117 nan 8.250 nan 0.000 0.454 123 S N 0.865 116.551 115.700 -0.023 0.000 2.355 123 S HA -0.112 4.355 4.470 -0.005 0.000 0.222 123 S C 1.992 176.576 174.600 -0.027 0.000 1.031 123 S CA 1.196 59.380 58.200 -0.027 0.000 0.993 123 S CB -0.275 62.901 63.200 -0.039 0.000 0.859 123 S HN 0.220 nan 8.310 nan 0.000 0.453 124 I N 1.882 122.435 120.570 -0.029 0.000 2.068 124 I HA -0.291 3.877 4.170 -0.005 0.000 0.238 124 I C 2.536 178.641 176.117 -0.019 0.000 1.046 124 I CA 1.648 62.932 61.300 -0.028 0.000 1.306 124 I CB -0.599 37.386 38.000 -0.024 0.000 1.023 124 I HN 0.334 nan 8.210 nan 0.000 0.399 125 E N 0.390 120.582 120.200 -0.013 0.000 2.209 125 E HA -0.273 4.074 4.350 -0.005 0.000 0.196 125 E C 2.083 178.678 176.600 -0.009 0.000 0.993 125 E CA 1.108 57.503 56.400 -0.009 0.000 0.819 125 E CB -0.118 29.578 29.700 -0.006 0.000 0.745 125 E HN 0.396 nan 8.360 nan 0.000 0.477 126 K N 0.398 120.792 120.400 -0.011 0.000 2.305 126 K HA 0.020 4.337 4.320 -0.005 0.000 0.199 126 K C 1.736 178.329 176.600 -0.010 0.000 1.047 126 K CA 0.222 56.503 56.287 -0.009 0.000 0.976 126 K CB 0.309 32.803 32.500 -0.009 0.000 0.765 126 K HN 0.084 nan 8.250 nan 0.000 0.474 127 L N 0.039 121.253 121.223 -0.014 0.000 2.416 127 L HA 0.052 4.389 4.340 -0.005 0.000 0.216 127 L C 1.896 178.759 176.870 -0.012 0.000 1.098 127 L CA 0.282 55.114 54.840 -0.014 0.000 0.840 127 L CB -0.039 42.008 42.059 -0.020 0.000 0.981 127 L HN 0.203 nan 8.230 nan 0.000 0.462 128 E N 0.576 120.769 120.200 -0.012 0.000 2.352 128 E HA -0.283 4.064 4.350 -0.005 0.000 0.203 128 E C 0.318 176.914 176.600 -0.007 0.000 1.024 128 E CA 1.299 57.693 56.400 -0.010 0.000 0.842 128 E CB 0.178 29.873 29.700 -0.008 0.000 0.753 128 E HN 0.338 nan 8.360 nan 0.000 0.508 129 D N -1.787 118.610 120.400 -0.006 0.000 2.538 129 D HA 0.189 4.827 4.640 -0.005 0.000 0.231 129 D C -0.074 176.223 176.300 -0.004 0.000 1.229 129 D CA -0.002 53.995 54.000 -0.005 0.000 0.828 129 D CB 0.760 41.558 40.800 -0.004 0.000 1.035 129 D HN 0.090 nan 8.370 nan 0.000 0.495 130 L N -0.761 120.458 121.223 -0.006 0.000 2.865 130 L HA 0.352 4.689 4.340 -0.005 0.000 0.167 130 L C -0.245 176.622 176.870 -0.005 0.000 1.135 130 L CA -0.007 54.830 54.840 -0.005 0.000 0.895 130 L CB 0.601 42.656 42.059 -0.005 0.000 1.643 130 L HN -0.221 nan 8.230 nan 0.000 0.518 131 D N -0.862 119.533 120.400 -0.007 0.000 2.323 131 D HA 0.349 4.987 4.640 -0.005 0.000 0.242 131 D C 0.439 176.733 176.300 -0.011 0.000 1.347 131 D CA -0.211 53.785 54.000 -0.007 0.000 0.988 131 D CB 0.848 41.645 40.800 -0.005 0.000 1.314 131 D HN -0.074 nan 8.370 nan 0.000 0.564 132 L N 2.524 123.741 121.223 -0.009 0.000 2.081 132 L HA -0.127 4.211 4.340 -0.005 0.000 0.212 132 L C 2.372 179.234 176.870 -0.014 0.000 1.080 132 L CA 1.168 56.001 54.840 -0.011 0.000 0.754 132 L CB -0.591 41.463 42.059 -0.008 0.000 0.893 132 L HN 0.434 nan 8.230 nan 0.000 0.433 133 V N -1.029 118.879 119.914 -0.009 0.000 2.231 133 V HA -0.356 3.762 4.120 -0.005 0.000 0.248 133 V C 2.501 178.586 176.094 -0.016 0.000 1.054 133 V CA 2.199 64.495 62.300 -0.008 0.000 1.015 133 V CB -0.836 30.986 31.823 -0.002 0.000 0.638 133 V HN 0.470 nan 8.190 nan 0.000 0.444 134 S N -1.068 114.621 115.700 -0.018 0.000 2.383 134 S HA -0.320 4.148 4.470 -0.005 0.000 0.229 134 S C 1.968 176.536 174.600 -0.054 0.000 1.030 134 S CA 1.884 60.066 58.200 -0.030 0.000 1.002 134 S CB -0.391 62.797 63.200 -0.020 0.000 0.829 134 S HN 0.657 nan 8.310 nan 0.000 0.467 135 Q N 0.784 120.558 119.800 -0.043 0.000 2.050 135 Q HA -0.218 4.119 4.340 -0.005 0.000 0.202 135 Q C 1.868 177.833 176.000 -0.060 0.000 0.980 135 Q CA 1.827 57.600 55.803 -0.050 0.000 0.840 135 Q CB -0.267 28.452 28.738 -0.032 0.000 0.898 135 Q HN 0.580 nan 8.270 nan 0.000 0.424 136 D N -0.307 120.068 120.400 -0.043 0.000 2.116 136 D HA -0.223 4.414 4.640 -0.005 0.000 0.193 136 D C 1.945 178.208 176.300 -0.063 0.000 0.998 136 D CA 1.230 55.208 54.000 -0.036 0.000 0.836 136 D CB -0.114 40.677 40.800 -0.016 0.000 0.951 136 D HN 0.215 nan 8.370 nan 0.000 0.449 137 L N 0.211 121.381 121.223 -0.088 0.000 1.990 137 L HA -0.135 4.202 4.340 -0.005 0.000 0.213 137 L C 2.126 178.736 176.870 -0.434 0.000 1.072 137 L CA 1.684 56.424 54.840 -0.166 0.000 0.755 137 L CB -0.713 41.269 42.059 -0.127 0.000 0.889 137 L HN 0.246 nan 8.230 nan 0.000 0.432 138 L N -1.493 119.512 121.223 -0.364 0.000 2.056 138 L HA -0.196 4.142 4.340 -0.005 0.000 0.207 138 L C 2.488 179.239 176.870 -0.198 0.000 1.078 138 L CA 1.042 55.659 54.840 -0.372 0.000 0.749 138 L CB -0.436 41.510 42.059 -0.187 0.000 0.901 138 L HN 0.241 nan 8.230 nan 0.000 0.433 139 I N -0.048 120.452 120.570 -0.116 0.000 2.185 139 I HA -0.384 3.783 4.170 -0.005 0.000 0.246 139 I C 2.577 178.678 176.117 -0.026 0.000 1.088 139 I CA 1.648 62.918 61.300 -0.051 0.000 1.347 139 I CB -0.225 37.755 38.000 -0.033 0.000 1.041 139 I HN 0.230 nan 8.210 nan 0.000 0.415 140 A N -0.478 122.327 122.820 -0.025 0.000 1.832 140 A HA -0.247 4.070 4.320 -0.005 0.000 0.214 140 A C 2.164 179.787 177.584 0.065 0.000 1.200 140 A CA 1.950 54.016 52.037 0.048 0.000 0.610 140 A CB -1.321 17.743 19.000 0.107 0.000 0.842 140 A HN 0.578 nan 8.150 nan 0.000 0.444 141 H N -0.376 118.528 119.070 -0.277 0.000 2.267 141 H HA -0.217 4.337 4.556 -0.005 0.000 0.291 141 H C 2.554 177.773 175.328 -0.183 0.000 1.094 141 H CA 0.976 56.687 56.048 -0.563 0.000 1.227 141 H CB -0.279 28.998 29.762 -0.808 0.000 1.351 141 H HN 0.555 nan 8.280 nan 0.000 0.483 142 A N 1.283 124.134 122.820 0.050 0.000 1.909 142 A HA -0.298 4.020 4.320 -0.005 0.000 0.221 142 A C 2.768 180.409 177.584 0.095 0.000 1.223 142 A CA 2.217 54.297 52.037 0.071 0.000 0.658 142 A CB -1.664 17.357 19.000 0.035 0.000 0.831 142 A HN 0.585 nan 8.150 nan 0.000 0.462 143 G N -1.075 107.770 108.800 0.074 0.000 2.513 143 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.219 143 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.219 143 G C 1.473 176.445 174.900 0.119 0.000 1.160 143 G CA 1.234 46.382 45.100 0.080 0.000 0.767 143 G HN 0.532 nan 8.290 nan 0.000 0.571 144 E N -0.033 120.256 120.200 0.150 0.000 2.046 144 E HA -0.010 4.338 4.350 -0.005 0.000 0.190 144 E C 2.765 179.535 176.600 0.284 0.000 0.982 144 E CA 0.194 56.721 56.400 0.211 0.000 0.800 144 E CB -0.352 29.511 29.700 0.271 0.000 0.756 144 E HN 0.210 nan 8.360 nan 0.000 0.449 145 L N 1.692 123.093 121.223 0.297 0.000 1.990 145 L HA -0.212 4.125 4.340 -0.005 0.000 0.213 145 L C 2.184 179.306 176.870 0.421 0.000 1.072 145 L CA 1.769 56.861 54.840 0.420 0.000 0.755 145 L CB -1.381 40.885 42.059 0.345 0.000 0.889 145 L HN 0.221 nan 8.230 nan 0.000 0.432 146 E N -0.595 119.779 120.200 0.290 0.000 2.118 146 E HA -0.288 4.060 4.350 -0.005 0.000 0.195 146 E C 2.103 178.857 176.600 0.256 0.000 0.992 146 E CA 1.276 57.822 56.400 0.244 0.000 0.804 146 E CB -0.063 29.735 29.700 0.163 0.000 0.741 146 E HN 0.260 nan 8.360 nan 0.000 0.458 147 K N 1.119 121.668 120.400 0.249 0.000 2.002 147 K HA -0.193 4.124 4.320 -0.005 0.000 0.209 147 K C 1.775 178.601 176.600 0.377 0.000 1.048 147 K CA 1.231 57.675 56.287 0.262 0.000 0.930 147 K CB -0.612 32.003 32.500 0.192 0.000 0.714 147 K HN 0.070 nan 8.250 nan 0.000 0.438 148 F N 1.733 121.795 119.950 0.187 0.000 2.069 148 F HA -0.251 4.273 4.527 -0.006 0.000 0.298 148 F C 2.331 178.115 175.800 -0.026 0.000 1.113 148 F CA 1.952 60.007 58.000 0.092 0.000 1.214 148 F CB -0.561 38.392 39.000 -0.079 0.000 0.978 148 F HN 0.192 nan 8.300 nan 0.000 0.474 149 Q N -0.579 119.221 119.800 0.000 0.000 2.082 149 Q HA -0.341 3.997 4.340 -0.005 0.000 0.211 149 Q C 2.141 178.120 176.000 -0.036 0.000 1.002 149 Q CA 2.808 58.576 55.803 -0.059 0.000 0.868 149 Q CB -1.223 27.608 28.738 0.154 0.000 0.931 149 Q HN 0.729 nan 8.270 nan 0.000 0.414 150 W N 0.411 121.693 121.300 -0.030 0.000 2.333 150 W HA -0.281 4.376 4.660 -0.005 0.000 0.316 150 W C 2.014 178.530 176.519 -0.005 0.000 1.215 150 W CA 1.774 59.117 57.345 -0.002 0.000 1.278 150 W CB -0.844 28.637 29.460 0.036 0.000 1.154 150 W HN 0.190 nan 8.180 nan 0.000 0.486 151 F N 0.968 120.761 119.950 -0.263 0.000 2.126 151 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 151 F C 2.206 177.588 175.800 -0.697 0.000 1.096 151 F CA 2.064 59.695 58.000 -0.615 0.000 1.255 151 F CB -1.215 37.658 39.000 -0.213 0.000 0.997 151 F HN -0.189 nan 8.300 nan 0.000 0.479 152 V N 0.939 120.365 119.914 -0.812 0.000 2.380 152 V HA -0.287 3.830 4.120 -0.005 0.000 0.251 152 V C 1.643 177.405 176.094 -0.554 0.000 1.063 152 V CA 1.932 63.753 62.300 -0.798 0.000 1.055 152 V CB -0.765 30.641 31.823 -0.695 0.000 0.657 152 V HN 0.196 nan 8.190 nan 0.000 0.455 153 R N 0.715 120.922 120.500 -0.488 0.000 4.902 153 R HA 0.283 4.620 4.340 -0.005 0.000 0.201 153 R C 0.907 176.925 176.300 -0.471 0.000 2.020 153 R CA 0.327 56.201 56.100 -0.377 0.000 1.674 153 R CB -0.327 29.819 30.300 -0.256 0.000 1.349 153 R HN 0.407 nan 8.270 nan 0.000 0.813 154 A N 2.769 125.278 122.820 -0.518 0.000 2.711 154 A HA -0.026 4.291 4.320 -0.005 0.000 0.242 154 A C 0.450 177.705 177.584 -0.549 0.000 1.607 154 A CA -0.311 51.422 52.037 -0.506 0.000 1.370 154 A CB -1.135 17.568 19.000 -0.495 0.000 0.934 154 A HN 0.750 nan 8.150 nan 0.000 0.628 155 H N 0.000 118.942 119.070 -0.213 0.000 2.539 155 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 155 H CA 0.000 55.962 56.048 -0.142 0.000 1.023 155 H CB 0.000 29.703 29.762 -0.098 0.000 1.292 155 H HN 0.000 nan 8.280 nan 0.000 0.496